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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 26-Feb-2014 ****************************************** %chk=C:\G09W\Scratch\CdSe32\CdSe32.chk %mem=200MW ------------------------------------- # opt b3lyp/lanl2dz direct optcyc=100 ------------------------------------- 1/6=100,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- CdSe32 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cd Se 1 b1 Se 1 b2 2 a1 Se 1 b3 3 a2 2 d1 0 Cd 4 b4 1 a3 3 d2 0 Se 5 b5 4 a4 1 d3 0 Cd 6 b6 5 a5 4 d4 0 Cd 4 b7 1 a6 3 d5 0 Se 8 b8 4 a7 1 d6 0 Cd 9 b9 8 a8 4 d7 0 Cd 3 b10 1 a9 2 d8 0 Cd 2 b11 1 a10 3 d9 0 Cd 3 b12 1 a11 2 d10 0 Se 13 b13 3 a12 1 d11 0 Cd 14 b14 13 a13 3 d12 0 Cd 2 b15 1 a14 3 d13 0 Se 1 b16 3 a15 11 d14 0 Cd 17 b17 3 a16 2 d15 0 Cd 2 b18 1 a17 18 d16 0 Cd 3 b19 19 a18 18 d17 0 Se 20 b20 1 a19 17 d18 0 Cd 9 b21 8 a20 18 d19 0 Se 10 b22 22 a21 11 d20 0 Se 18 b23 1 a22 11 d21 0 Cd 6 b24 18 a23 1 d22 0 Se 7 b25 25 a24 5 d23 0 Se 18 b26 1 a25 17 d24 0 Se 19 b27 1 a26 11 d25 0 Se 19 b28 1 a27 17 d26 0 Cd 14 b29 16 a28 19 d27 0 Se 15 b30 30 a29 13 d28 0 Se 20 b31 1 a30 17 d29 0 Cd 17 b32 19 a31 1 d30 0 Se 33 b33 17 a32 1 d31 0 Cd 34 b34 33 a33 17 d32 0 Se 25 b35 5 a34 4 d33 0 Cd 36 b36 25 a35 5 d34 0 Se 33 b37 17 a36 1 d35 0 Cd 38 b38 33 a37 17 d36 0 Se 33 b39 17 a38 1 d37 0 Cd 40 b40 33 a39 17 d38 0 Se 22 b41 11 a40 3 d39 0 Cd 42 b42 22 a41 11 d40 0 Cd 34 b43 33 a42 17 d41 0 Cd 38 b44 33 a43 17 d42 0 Se 30 b45 13 a44 3 d43 0 Cd 46 b46 30 a45 13 d44 0 Cd 40 b47 33 a46 17 d45 0 Se 33 b48 17 a47 2 d46 0 Cd 49 b49 17 a48 19 d47 0 Cd 38 b50 33 a49 40 d48 0 Cd 49 b51 17 a50 19 d49 0 Se 50 b52 33 a51 17 d50 0 Cd 53 b53 44 a52 50 d51 0 Se 43 b54 54 a53 41 d52 0 Se 52 b55 33 a54 17 d53 0 Se 50 b56 33 a55 17 d54 0 Cd 36 b57 50 a56 33 d55 0 Se 37 b58 58 a57 35 d56 0 Se 58 b59 33 a58 17 d57 0 Se 51 b60 33 a59 17 d58 0 Cd 46 b61 45 a60 51 d59 0 Se 47 b62 62 a61 48 d60 0 Se 48 b63 33 a62 17 d61 0 Variables: b1 2.76904 b2 2.7689 b3 2.76915 b4 2.69595 b5 2.76525 b6 2.64262 b7 2.69572 b8 2.7652 b9 2.64264 b10 2.69603 b11 2.69585 b12 2.69612 b13 2.76535 b14 2.64261 b15 2.69572 b16 3.06774 b17 2.74726 b18 4.16349 b19 4.16428 b20 2.68307 b21 4.52072 b22 2.54811 b23 2.68304 b24 4.52109 b25 2.54813 b26 2.68291 b27 2.68301 b28 2.68292 b29 4.52129 b30 2.54819 b31 2.68305 b32 4.14153 b33 2.76915 b34 2.69595 b35 2.68885 b36 2.64262 b37 2.76904 b38 2.69585 b39 2.7689 b40 2.69603 b41 2.68871 b42 2.64264 b43 2.69572 b44 2.69572 b45 2.68922 b46 2.64261 b47 2.69612 b48 3.06774 b49 2.74726 b50 4.16349 b51 2.74705 b52 2.68291 b53 2.757 b54 2.54811 b55 2.68307 b56 2.68304 b57 4.52109 b58 2.54813 b59 2.75684 b60 2.68292 b61 4.52129 b62 2.54819 b63 2.71708 a1 114.50214 a2 114.61272 a3 99.53771 a4 113.19042 a5 96.09154 a6 99.49931 a7 113.24059 a8 96.10354 a9 99.48341 a10 99.51686 a11 99.53058 a12 113.18502 a13 96.1158 a14 99.50402 a15 103.73955 a16 114.74003 a17 76.55725 a18 48.59342 a19 103.486 a20 62.58634 a21 52.16149 a22 103.52429 a23 47.89191 a24 52.15196 a25 103.50472 a26 103.49436 a27 103.509 a28 62.59295 a29 52.15846 a30 103.52549 a31 81.2995 a32 76.77589 a33 99.53771 a34 141.31053 a35 131.62176 a36 75.78593 a37 99.51686 a38 76.25578 a39 99.48341 a40 142.75608 a41 132.29611 a42 99.49931 a43 99.50402 a44 141.11941 a45 130.89595 a46 99.53058 a47 179.45877 a48 99.45219 a49 76.55725 a50 99.18928 a51 103.50472 a52 96.08506 a53 52.16149 a54 103.486 a55 103.52429 a56 47.89191 a57 52.15196 a58 59.91696 a59 103.509 a60 62.59295 a61 52.15846 a62 109.64189 d1 -135.30766 d2 -170.42275 d3 -74.38342 d4 177.65342 d5 -54.2621 d6 74.33149 d7 -177.66564 d8 -170.42422 d9 170.39881 d10 -54.34444 d11 74.45324 d12 -177.65827 d13 54.28406 d14 -58.07176 d15 -105.71492 d16 -37.30106 d17 69.08951 d18 -118.07252 d19 -41.24665 d20 -149.58172 d21 154.64613 d22 133.6071 d23 -149.63055 d24 118.0249 d25 147.68144 d26 -118.07625 d27 41.19991 d28 149.60256 d29 118.0622 d30 179.72205 d31 29.43356 d32 121.66963 d33 63.15345 d34 132.04003 d35 149.41298 d36 -122.23216 d37 -90.42866 d38 122.4854 d39 62.48969 d40 131.33436 d41 -122.16972 d42 121.6531 d43 -61.8659 d44 -132.72768 d45 -121.43482 d46 30.90471 d47 -120.03019 d48 112.34026 d49 119.88611 d50 -62.41487 d51 115.80147 d52 -149.58172 d53 62.81202 d54 61.55642 d55 133.6071 d56 -149.63055 d57 95.99613 d58 61.47939 d59 41.19991 d60 149.60256 d61 173.84978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.769 estimate D2E/DX2 ! ! R2 R(1,3) 2.7689 estimate D2E/DX2 ! ! R3 R(1,4) 2.7692 estimate D2E/DX2 ! ! R4 R(1,17) 3.0677 estimate D2E/DX2 ! ! R5 R(2,12) 2.6958 estimate D2E/DX2 ! ! R6 R(2,16) 2.6957 estimate D2E/DX2 ! ! R7 R(3,11) 2.696 estimate D2E/DX2 ! ! R8 R(3,13) 2.6961 estimate D2E/DX2 ! ! R9 R(4,5) 2.696 estimate D2E/DX2 ! ! R10 R(4,8) 2.6957 estimate D2E/DX2 ! ! R11 R(5,6) 2.7652 estimate D2E/DX2 ! ! R12 R(5,24) 2.7172 estimate D2E/DX2 ! ! R13 R(6,7) 2.6426 estimate D2E/DX2 ! ! R14 R(6,12) 2.7654 estimate D2E/DX2 ! ! R15 R(7,25) 3.3312 estimate D2E/DX2 ! ! R16 R(7,26) 2.5481 estimate D2E/DX2 ! ! R17 R(8,9) 2.7652 estimate D2E/DX2 ! ! R18 R(8,27) 2.7172 estimate D2E/DX2 ! ! R19 R(9,10) 2.6426 estimate D2E/DX2 ! ! R20 R(9,11) 2.7653 estimate D2E/DX2 ! ! R21 R(10,22) 3.3307 estimate D2E/DX2 ! ! R22 R(10,23) 2.5481 estimate D2E/DX2 ! ! R23 R(11,21) 2.7173 estimate D2E/DX2 ! ! R24 R(12,28) 2.7171 estimate D2E/DX2 ! ! R25 R(13,14) 2.7653 estimate D2E/DX2 ! ! R26 R(13,32) 2.7171 estimate D2E/DX2 ! ! R27 R(14,15) 2.6426 estimate D2E/DX2 ! ! R28 R(14,16) 2.765 estimate D2E/DX2 ! ! R29 R(15,30) 3.3308 estimate D2E/DX2 ! ! R30 R(15,31) 2.5482 estimate D2E/DX2 ! ! R31 R(16,29) 2.7172 estimate D2E/DX2 ! ! R32 R(17,18) 2.7473 estimate D2E/DX2 ! ! R33 R(17,19) 2.747 estimate D2E/DX2 ! ! R34 R(17,20) 2.747 estimate D2E/DX2 ! ! R35 R(18,24) 2.683 estimate D2E/DX2 ! ! R36 R(18,27) 2.6829 estimate D2E/DX2 ! ! R37 R(18,34) 3.0474 estimate D2E/DX2 ! ! R38 R(19,28) 2.683 estimate D2E/DX2 ! ! R39 R(19,29) 2.6829 estimate D2E/DX2 ! ! R40 R(19,38) 3.0462 estimate D2E/DX2 ! ! R41 R(20,21) 2.6831 estimate D2E/DX2 ! ! R42 R(20,32) 2.683 estimate D2E/DX2 ! ! R43 R(20,40) 3.0452 estimate D2E/DX2 ! ! R44 R(21,22) 2.7566 estimate D2E/DX2 ! ! R45 R(22,23) 2.6784 estimate D2E/DX2 ! ! R46 R(22,27) 2.757 estimate D2E/DX2 ! ! R47 R(22,42) 2.6887 estimate D2E/DX2 ! ! R48 R(24,25) 2.7568 estimate D2E/DX2 ! ! R49 R(25,26) 2.6784 estimate D2E/DX2 ! ! R50 R(25,28) 2.7568 estimate D2E/DX2 ! ! R51 R(25,36) 2.6889 estimate D2E/DX2 ! ! R52 R(29,30) 2.7569 estimate D2E/DX2 ! ! R53 R(30,31) 2.6784 estimate D2E/DX2 ! ! R54 R(30,32) 2.7569 estimate D2E/DX2 ! ! R55 R(30,46) 2.6892 estimate D2E/DX2 ! ! R56 R(33,34) 2.7692 estimate D2E/DX2 ! ! R57 R(33,38) 2.769 estimate D2E/DX2 ! ! R58 R(33,40) 2.7689 estimate D2E/DX2 ! ! R59 R(33,49) 3.0677 estimate D2E/DX2 ! ! R60 R(34,35) 2.696 estimate D2E/DX2 ! ! R61 R(34,44) 2.6957 estimate D2E/DX2 ! ! R62 R(35,36) 2.7652 estimate D2E/DX2 ! ! R63 R(35,57) 2.7172 estimate D2E/DX2 ! ! R64 R(36,37) 2.6426 estimate D2E/DX2 ! ! R65 R(36,39) 2.7654 estimate D2E/DX2 ! ! R66 R(37,58) 3.3312 estimate D2E/DX2 ! ! R67 R(37,59) 2.5481 estimate D2E/DX2 ! ! R68 R(38,39) 2.6958 estimate D2E/DX2 ! ! R69 R(38,45) 2.6957 estimate D2E/DX2 ! ! R70 R(39,60) 2.7171 estimate D2E/DX2 ! ! R71 R(40,41) 2.696 estimate D2E/DX2 ! ! R72 R(40,48) 2.6961 estimate D2E/DX2 ! ! R73 R(41,42) 2.7653 estimate D2E/DX2 ! ! R74 R(41,56) 2.7173 estimate D2E/DX2 ! ! R75 R(42,43) 2.6426 estimate D2E/DX2 ! ! R76 R(42,44) 2.7652 estimate D2E/DX2 ! ! R77 R(43,54) 3.3307 estimate D2E/DX2 ! ! R78 R(43,55) 2.5481 estimate D2E/DX2 ! ! R79 R(44,53) 2.7172 estimate D2E/DX2 ! ! R80 R(45,46) 2.765 estimate D2E/DX2 ! ! R81 R(45,61) 2.7172 estimate D2E/DX2 ! ! R82 R(46,47) 2.6426 estimate D2E/DX2 ! ! R83 R(46,48) 2.7653 estimate D2E/DX2 ! ! R84 R(47,62) 3.3308 estimate D2E/DX2 ! ! R85 R(47,63) 2.5482 estimate D2E/DX2 ! ! R86 R(48,64) 2.7171 estimate D2E/DX2 ! ! R87 R(49,50) 2.7473 estimate D2E/DX2 ! ! R88 R(49,51) 2.747 estimate D2E/DX2 ! ! R89 R(49,52) 2.747 estimate D2E/DX2 ! ! R90 R(50,53) 2.6829 estimate D2E/DX2 ! ! R91 R(50,57) 2.683 estimate D2E/DX2 ! ! R92 R(51,60) 2.683 estimate D2E/DX2 ! ! R93 R(51,61) 2.6829 estimate D2E/DX2 ! ! R94 R(52,56) 2.6831 estimate D2E/DX2 ! ! R95 R(52,64) 2.683 estimate D2E/DX2 ! ! R96 R(53,54) 2.757 estimate D2E/DX2 ! ! R97 R(54,55) 2.6784 estimate D2E/DX2 ! ! R98 R(54,56) 2.7566 estimate D2E/DX2 ! ! R99 R(57,58) 2.7568 estimate D2E/DX2 ! ! R100 R(58,59) 2.6784 estimate D2E/DX2 ! ! R101 R(58,60) 2.7568 estimate D2E/DX2 ! ! R102 R(61,62) 2.7569 estimate D2E/DX2 ! ! R103 R(62,63) 2.6784 estimate D2E/DX2 ! ! R104 R(62,64) 2.7569 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5021 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.5429 estimate D2E/DX2 ! ! A3 A(2,1,17) 103.748 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.6127 estimate D2E/DX2 ! ! A5 A(3,1,17) 103.7396 estimate D2E/DX2 ! ! A6 A(4,1,17) 103.6953 estimate D2E/DX2 ! ! A7 A(1,2,12) 99.5169 estimate D2E/DX2 ! ! A8 A(1,2,16) 99.504 estimate D2E/DX2 ! ! A9 A(12,2,16) 113.6315 estimate D2E/DX2 ! ! A10 A(1,3,11) 99.4834 estimate D2E/DX2 ! ! A11 A(1,3,13) 99.5306 estimate D2E/DX2 ! ! A12 A(11,3,13) 113.6 estimate D2E/DX2 ! ! A13 A(1,4,5) 99.5377 estimate D2E/DX2 ! ! A14 A(1,4,8) 99.4993 estimate D2E/DX2 ! ! A15 A(5,4,8) 113.6712 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.1904 estimate D2E/DX2 ! ! A17 A(4,5,24) 122.2244 estimate D2E/DX2 ! ! A18 A(6,5,24) 120.526 estimate D2E/DX2 ! ! A19 A(5,6,7) 96.0915 estimate D2E/DX2 ! ! A20 A(5,6,12) 84.8492 estimate D2E/DX2 ! ! A21 A(7,6,12) 96.1035 estimate D2E/DX2 ! ! A22 A(6,7,25) 97.7023 estimate D2E/DX2 ! ! A23 A(6,7,26) 149.8543 estimate D2E/DX2 ! ! A24 A(4,8,9) 113.2406 estimate D2E/DX2 ! ! A25 A(4,8,27) 122.2507 estimate D2E/DX2 ! ! A26 A(9,8,27) 120.4396 estimate D2E/DX2 ! ! A27 A(8,9,10) 96.1035 estimate D2E/DX2 ! ! A28 A(8,9,11) 84.8567 estimate D2E/DX2 ! ! A29 A(10,9,11) 96.1184 estimate D2E/DX2 ! ! A30 A(9,10,22) 97.7031 estimate D2E/DX2 ! ! A31 A(9,10,23) 149.8646 estimate D2E/DX2 ! ! A32 A(3,11,9) 113.2334 estimate D2E/DX2 ! ! A33 A(3,11,21) 122.2474 estimate D2E/DX2 ! ! A34 A(9,11,21) 120.4598 estimate D2E/DX2 ! ! A35 A(2,12,6) 113.2305 estimate D2E/DX2 ! ! A36 A(2,12,28) 122.2505 estimate D2E/DX2 ! ! A37 A(6,12,28) 120.4336 estimate D2E/DX2 ! ! A38 A(3,13,14) 113.185 estimate D2E/DX2 ! ! A39 A(3,13,32) 122.2905 estimate D2E/DX2 ! ! A40 A(14,13,32) 120.4762 estimate D2E/DX2 ! ! A41 A(13,14,15) 96.1158 estimate D2E/DX2 ! ! A42 A(13,14,16) 84.8086 estimate D2E/DX2 ! ! A43 A(15,14,16) 96.1183 estimate D2E/DX2 ! ! A44 A(14,15,30) 97.7181 estimate D2E/DX2 ! ! A45 A(14,15,31) 149.8765 estimate D2E/DX2 ! ! A46 A(2,16,14) 113.2739 estimate D2E/DX2 ! ! A47 A(2,16,29) 122.2477 estimate D2E/DX2 ! ! A48 A(14,16,29) 120.4254 estimate D2E/DX2 ! ! A49 A(1,17,18) 99.1815 estimate D2E/DX2 ! ! A50 A(1,17,19) 99.1669 estimate D2E/DX2 ! ! A51 A(1,17,20) 99.1924 estimate D2E/DX2 ! ! A52 A(18,17,19) 117.5366 estimate D2E/DX2 ! ! A53 A(18,17,20) 117.5089 estimate D2E/DX2 ! ! A54 A(19,17,20) 117.4683 estimate D2E/DX2 ! ! A55 A(17,18,24) 118.8594 estimate D2E/DX2 ! ! A56 A(17,18,27) 118.8594 estimate D2E/DX2 ! ! A57 A(17,18,34) 99.415 estimate D2E/DX2 ! ! A58 A(24,18,27) 118.2715 estimate D2E/DX2 ! ! A59 A(24,18,34) 95.5798 estimate D2E/DX2 ! ! A60 A(27,18,34) 95.0372 estimate D2E/DX2 ! ! A61 A(17,19,28) 118.8563 estimate D2E/DX2 ! ! A62 A(17,19,29) 118.8989 estimate D2E/DX2 ! ! A63 A(17,19,38) 98.1155 estimate D2E/DX2 ! ! A64 A(28,19,29) 118.2142 estimate D2E/DX2 ! ! A65 A(28,19,38) 95.6544 estimate D2E/DX2 ! ! A66 A(29,19,38) 96.3291 estimate D2E/DX2 ! ! A67 A(17,20,21) 118.8769 estimate D2E/DX2 ! ! A68 A(17,20,32) 118.8986 estimate D2E/DX2 ! ! A69 A(17,20,40) 98.7688 estimate D2E/DX2 ! ! A70 A(21,20,32) 118.1841 estimate D2E/DX2 ! ! A71 A(21,20,40) 95.0688 estimate D2E/DX2 ! ! A72 A(32,20,40) 96.2771 estimate D2E/DX2 ! ! A73 A(11,21,20) 88.0023 estimate D2E/DX2 ! ! A74 A(11,21,22) 96.0682 estimate D2E/DX2 ! ! A75 A(20,21,22) 115.8342 estimate D2E/DX2 ! ! A76 A(10,22,21) 95.2956 estimate D2E/DX2 ! ! A77 A(10,22,27) 95.2462 estimate D2E/DX2 ! ! A78 A(10,22,42) 145.402 estimate D2E/DX2 ! ! A79 A(21,22,23) 115.9948 estimate D2E/DX2 ! ! A80 A(21,22,27) 118.5445 estimate D2E/DX2 ! ! A81 A(21,22,42) 102.5349 estimate D2E/DX2 ! ! A82 A(23,22,27) 115.9913 estimate D2E/DX2 ! ! A83 A(23,22,42) 96.7006 estimate D2E/DX2 ! ! A84 A(27,22,42) 101.6809 estimate D2E/DX2 ! ! A85 A(5,24,18) 87.9805 estimate D2E/DX2 ! ! A86 A(5,24,25) 96.0189 estimate D2E/DX2 ! ! A87 A(18,24,25) 115.8784 estimate D2E/DX2 ! ! A88 A(7,25,24) 95.3171 estimate D2E/DX2 ! ! A89 A(7,25,28) 95.2434 estimate D2E/DX2 ! ! A90 A(7,25,36) 146.0658 estimate D2E/DX2 ! ! A91 A(24,25,26) 116.0393 estimate D2E/DX2 ! ! A92 A(24,25,28) 118.5353 estimate D2E/DX2 ! ! A93 A(24,25,36) 101.0158 estimate D2E/DX2 ! ! A94 A(26,25,28) 115.9608 estimate D2E/DX2 ! ! A95 A(26,25,36) 97.3758 estimate D2E/DX2 ! ! A96 A(28,25,36) 102.5476 estimate D2E/DX2 ! ! A97 A(8,27,18) 87.9632 estimate D2E/DX2 ! ! A98 A(8,27,22) 96.0851 estimate D2E/DX2 ! ! A99 A(18,27,22) 115.8678 estimate D2E/DX2 ! ! A100 A(12,28,19) 88.0031 estimate D2E/DX2 ! ! A101 A(12,28,25) 96.1059 estimate D2E/DX2 ! ! A102 A(19,28,25) 115.8648 estimate D2E/DX2 ! ! A103 A(16,29,19) 87.9926 estimate D2E/DX2 ! ! A104 A(16,29,30) 96.1085 estimate D2E/DX2 ! ! A105 A(19,29,30) 115.851 estimate D2E/DX2 ! ! A106 A(15,30,29) 95.2361 estimate D2E/DX2 ! ! A107 A(15,30,32) 95.2904 estimate D2E/DX2 ! ! A108 A(15,30,46) 146.8181 estimate D2E/DX2 ! ! A109 A(29,30,31) 116.0021 estimate D2E/DX2 ! ! A110 A(29,30,32) 118.5052 estimate D2E/DX2 ! ! A111 A(29,30,46) 101.8504 estimate D2E/DX2 ! ! A112 A(31,30,32) 116.004 estimate D2E/DX2 ! ! A113 A(31,30,46) 98.1153 estimate D2E/DX2 ! ! A114 A(32,30,46) 101.0449 estimate D2E/DX2 ! ! A115 A(13,32,20) 87.9748 estimate D2E/DX2 ! ! A116 A(13,32,30) 96.0615 estimate D2E/DX2 ! ! A117 A(20,32,30) 115.8619 estimate D2E/DX2 ! ! A118 A(34,33,38) 114.5429 estimate D2E/DX2 ! ! A119 A(34,33,40) 114.6127 estimate D2E/DX2 ! ! A120 A(34,33,49) 103.6953 estimate D2E/DX2 ! ! A121 A(38,33,40) 114.5021 estimate D2E/DX2 ! ! A122 A(38,33,49) 103.748 estimate D2E/DX2 ! ! A123 A(40,33,49) 103.7396 estimate D2E/DX2 ! ! A124 A(18,34,33) 103.4617 estimate D2E/DX2 ! ! A125 A(18,34,35) 117.6467 estimate D2E/DX2 ! ! A126 A(18,34,44) 118.2436 estimate D2E/DX2 ! ! A127 A(33,34,35) 99.5377 estimate D2E/DX2 ! ! A128 A(33,34,44) 99.4993 estimate D2E/DX2 ! ! A129 A(35,34,44) 113.6712 estimate D2E/DX2 ! ! A130 A(34,35,36) 113.1904 estimate D2E/DX2 ! ! A131 A(34,35,57) 122.2244 estimate D2E/DX2 ! ! A132 A(36,35,57) 120.526 estimate D2E/DX2 ! ! A133 A(25,36,35) 119.0647 estimate D2E/DX2 ! ! A134 A(25,36,37) 131.6218 estimate D2E/DX2 ! ! A135 A(25,36,39) 117.7108 estimate D2E/DX2 ! ! A136 A(35,36,37) 96.0915 estimate D2E/DX2 ! ! A137 A(35,36,39) 84.8492 estimate D2E/DX2 ! ! A138 A(37,36,39) 96.1035 estimate D2E/DX2 ! ! A139 A(36,37,58) 97.7023 estimate D2E/DX2 ! ! A140 A(36,37,59) 149.8543 estimate D2E/DX2 ! ! A141 A(19,38,33) 104.7988 estimate D2E/DX2 ! ! A142 A(19,38,39) 117.8993 estimate D2E/DX2 ! ! A143 A(19,38,45) 117.1698 estimate D2E/DX2 ! ! A144 A(33,38,39) 99.5169 estimate D2E/DX2 ! ! A145 A(33,38,45) 99.504 estimate D2E/DX2 ! ! A146 A(39,38,45) 113.6315 estimate D2E/DX2 ! ! A147 A(36,39,38) 113.2305 estimate D2E/DX2 ! ! A148 A(36,39,60) 120.4336 estimate D2E/DX2 ! ! A149 A(38,39,60) 122.2505 estimate D2E/DX2 ! ! A150 A(20,40,33) 104.1615 estimate D2E/DX2 ! ! A151 A(20,40,41) 118.4236 estimate D2E/DX2 ! ! A152 A(20,40,48) 117.0974 estimate D2E/DX2 ! ! A153 A(33,40,41) 99.4834 estimate D2E/DX2 ! ! A154 A(33,40,48) 99.5306 estimate D2E/DX2 ! ! A155 A(41,40,48) 113.6 estimate D2E/DX2 ! ! A156 A(40,41,42) 113.2334 estimate D2E/DX2 ! ! A157 A(40,41,56) 122.2474 estimate D2E/DX2 ! ! A158 A(42,41,56) 120.4598 estimate D2E/DX2 ! ! A159 A(22,42,41) 117.5727 estimate D2E/DX2 ! ! A160 A(22,42,43) 132.2961 estimate D2E/DX2 ! ! A161 A(22,42,44) 118.3141 estimate D2E/DX2 ! ! A162 A(41,42,43) 96.1184 estimate D2E/DX2 ! ! A163 A(41,42,44) 84.8567 estimate D2E/DX2 ! ! A164 A(43,42,44) 96.1035 estimate D2E/DX2 ! ! A165 A(42,43,54) 97.7031 estimate D2E/DX2 ! ! A166 A(42,43,55) 149.8646 estimate D2E/DX2 ! ! A167 A(34,44,42) 113.2406 estimate D2E/DX2 ! ! A168 A(34,44,53) 122.2507 estimate D2E/DX2 ! ! A169 A(42,44,53) 120.4396 estimate D2E/DX2 ! ! A170 A(38,45,46) 113.2739 estimate D2E/DX2 ! ! A171 A(38,45,61) 122.2477 estimate D2E/DX2 ! ! A172 A(46,45,61) 120.4254 estimate D2E/DX2 ! ! A173 A(30,46,45) 118.493 estimate D2E/DX2 ! ! A174 A(30,46,47) 130.8959 estimate D2E/DX2 ! ! A175 A(30,46,48) 119.2087 estimate D2E/DX2 ! ! A176 A(45,46,47) 96.1183 estimate D2E/DX2 ! ! A177 A(45,46,48) 84.8086 estimate D2E/DX2 ! ! A178 A(47,46,48) 96.1158 estimate D2E/DX2 ! ! A179 A(46,47,62) 97.7181 estimate D2E/DX2 ! ! A180 A(46,47,63) 149.8765 estimate D2E/DX2 ! ! A181 A(40,48,46) 113.185 estimate D2E/DX2 ! ! A182 A(40,48,64) 122.2905 estimate D2E/DX2 ! ! A183 A(46,48,64) 120.4761 estimate D2E/DX2 ! ! A184 A(33,49,50) 99.1815 estimate D2E/DX2 ! ! A185 A(33,49,51) 99.1669 estimate D2E/DX2 ! ! A186 A(33,49,52) 99.1924 estimate D2E/DX2 ! ! A187 A(50,49,51) 117.5366 estimate D2E/DX2 ! ! A188 A(50,49,52) 117.5089 estimate D2E/DX2 ! ! A189 A(51,49,52) 117.4683 estimate D2E/DX2 ! ! A190 A(49,50,53) 118.8594 estimate D2E/DX2 ! ! A191 A(49,50,57) 118.8594 estimate D2E/DX2 ! ! A192 A(53,50,57) 118.2715 estimate D2E/DX2 ! ! A193 A(49,51,60) 118.8562 estimate D2E/DX2 ! ! A194 A(49,51,61) 118.8989 estimate D2E/DX2 ! ! A195 A(60,51,61) 118.2142 estimate D2E/DX2 ! ! A196 A(49,52,56) 118.8769 estimate D2E/DX2 ! ! A197 A(49,52,64) 118.8986 estimate D2E/DX2 ! ! A198 A(56,52,64) 118.1841 estimate D2E/DX2 ! ! A199 A(44,53,50) 87.9632 estimate D2E/DX2 ! ! A200 A(44,53,54) 96.0851 estimate D2E/DX2 ! ! A201 A(50,53,54) 115.8678 estimate D2E/DX2 ! ! A202 A(43,54,53) 95.2463 estimate D2E/DX2 ! ! A203 A(43,54,56) 95.2956 estimate D2E/DX2 ! ! A204 A(53,54,55) 115.9913 estimate D2E/DX2 ! ! A205 A(53,54,56) 118.5445 estimate D2E/DX2 ! ! A206 A(55,54,56) 115.9948 estimate D2E/DX2 ! ! A207 A(41,56,52) 88.0023 estimate D2E/DX2 ! ! A208 A(41,56,54) 96.0682 estimate D2E/DX2 ! ! A209 A(52,56,54) 115.8342 estimate D2E/DX2 ! ! A210 A(35,57,50) 87.9805 estimate D2E/DX2 ! ! A211 A(35,57,58) 96.0189 estimate D2E/DX2 ! ! A212 A(50,57,58) 115.8784 estimate D2E/DX2 ! ! A213 A(37,58,57) 95.3171 estimate D2E/DX2 ! ! A214 A(37,58,60) 95.2434 estimate D2E/DX2 ! ! A215 A(57,58,59) 116.0393 estimate D2E/DX2 ! ! A216 A(57,58,60) 118.5353 estimate D2E/DX2 ! ! A217 A(59,58,60) 115.9608 estimate D2E/DX2 ! ! A218 A(39,60,51) 88.0031 estimate D2E/DX2 ! ! A219 A(39,60,58) 96.1059 estimate D2E/DX2 ! ! A220 A(51,60,58) 115.8648 estimate D2E/DX2 ! ! A221 A(45,61,51) 87.9926 estimate D2E/DX2 ! ! A222 A(45,61,62) 96.1085 estimate D2E/DX2 ! ! A223 A(51,61,62) 115.851 estimate D2E/DX2 ! ! A224 A(47,62,61) 95.2361 estimate D2E/DX2 ! ! A225 A(47,62,64) 95.2904 estimate D2E/DX2 ! ! A226 A(61,62,63) 116.0021 estimate D2E/DX2 ! ! A227 A(61,62,64) 118.5052 estimate D2E/DX2 ! ! A228 A(63,62,64) 116.004 estimate D2E/DX2 ! ! A229 A(48,64,52) 87.9748 estimate D2E/DX2 ! ! A230 A(48,64,62) 96.0615 estimate D2E/DX2 ! ! A231 A(52,64,62) 115.8619 estimate D2E/DX2 ! ! D1 D(3,1,2,12) 170.3988 estimate D2E/DX2 ! ! D2 D(3,1,2,16) 54.2841 estimate D2E/DX2 ! ! D3 D(4,1,2,12) -54.262 estimate D2E/DX2 ! ! D4 D(4,1,2,16) -170.3767 estimate D2E/DX2 ! ! D5 D(17,1,2,12) 58.0514 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -58.0634 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -170.4242 estimate D2E/DX2 ! ! D8 D(2,1,3,13) -54.3444 estimate D2E/DX2 ! ! D9 D(4,1,3,11) 54.2681 estimate D2E/DX2 ! ! D10 D(4,1,3,13) 170.3479 estimate D2E/DX2 ! ! D11 D(17,1,3,11) -58.0718 estimate D2E/DX2 ! ! D12 D(17,1,3,13) 58.008 estimate D2E/DX2 ! ! D13 D(2,1,4,5) 54.288 estimate D2E/DX2 ! ! D14 D(2,1,4,8) 170.4487 estimate D2E/DX2 ! ! D15 D(3,1,4,5) -170.4227 estimate D2E/DX2 ! ! D16 D(3,1,4,8) -54.2621 estimate D2E/DX2 ! ! D17 D(17,1,4,5) -58.0566 estimate D2E/DX2 ! ! D18 D(17,1,4,8) 58.104 estimate D2E/DX2 ! ! D19 D(2,1,17,18) -120.0195 estimate D2E/DX2 ! ! D20 D(2,1,17,19) 0.0107 estimate D2E/DX2 ! ! D21 D(2,1,17,20) 119.9722 estimate D2E/DX2 ! ! D22 D(3,1,17,18) 120.023 estimate D2E/DX2 ! ! D23 D(3,1,17,19) -119.9468 estimate D2E/DX2 ! ! D24 D(3,1,17,20) 0.0147 estimate D2E/DX2 ! ! D25 D(4,1,17,18) -0.0353 estimate D2E/DX2 ! ! D26 D(4,1,17,19) 119.9949 estimate D2E/DX2 ! ! D27 D(4,1,17,20) -120.0436 estimate D2E/DX2 ! ! D28 D(1,2,12,6) 74.3663 estimate D2E/DX2 ! ! D29 D(1,2,12,28) -82.9453 estimate D2E/DX2 ! ! D30 D(16,2,12,6) 179.205 estimate D2E/DX2 ! ! D31 D(16,2,12,28) 21.8934 estimate D2E/DX2 ! ! D32 D(1,2,16,14) -74.3987 estimate D2E/DX2 ! ! D33 D(1,2,16,29) 82.9976 estimate D2E/DX2 ! ! D34 D(12,2,16,14) -179.2454 estimate D2E/DX2 ! ! D35 D(12,2,16,29) -21.8492 estimate D2E/DX2 ! ! D36 D(1,3,11,9) -74.3573 estimate D2E/DX2 ! ! D37 D(1,3,11,21) 83.0291 estimate D2E/DX2 ! ! D38 D(13,3,11,9) -179.2002 estimate D2E/DX2 ! ! D39 D(13,3,11,21) -21.8138 estimate D2E/DX2 ! ! D40 D(1,3,13,14) 74.4532 estimate D2E/DX2 ! ! D41 D(1,3,13,32) -82.9645 estimate D2E/DX2 ! ! D42 D(11,3,13,14) 179.2663 estimate D2E/DX2 ! ! D43 D(11,3,13,32) 21.8485 estimate D2E/DX2 ! ! D44 D(1,4,5,6) -74.3834 estimate D2E/DX2 ! ! D45 D(1,4,5,24) 83.0187 estimate D2E/DX2 ! ! D46 D(8,4,5,6) -179.2386 estimate D2E/DX2 ! ! D47 D(8,4,5,24) -21.8365 estimate D2E/DX2 ! ! D48 D(1,4,8,9) 74.3315 estimate D2E/DX2 ! ! D49 D(1,4,8,27) -83.0246 estimate D2E/DX2 ! ! D50 D(5,4,8,9) 179.2109 estimate D2E/DX2 ! ! D51 D(5,4,8,27) 21.8548 estimate D2E/DX2 ! ! D52 D(4,5,6,7) 177.6534 estimate D2E/DX2 ! ! D53 D(4,5,6,12) 82.0443 estimate D2E/DX2 ! ! D54 D(24,5,6,7) 19.8248 estimate D2E/DX2 ! ! D55 D(24,5,6,12) -75.7844 estimate D2E/DX2 ! ! D56 D(4,5,24,18) -19.1207 estimate D2E/DX2 ! ! D57 D(4,5,24,25) -134.9338 estimate D2E/DX2 ! ! D58 D(6,5,24,18) 136.6715 estimate D2E/DX2 ! ! D59 D(6,5,24,25) 20.8584 estimate D2E/DX2 ! ! D60 D(5,6,7,25) -42.6801 estimate D2E/DX2 ! ! D61 D(5,6,7,26) -42.6862 estimate D2E/DX2 ! ! D62 D(12,6,7,25) 42.7663 estimate D2E/DX2 ! ! D63 D(12,6,7,26) 42.7603 estimate D2E/DX2 ! ! D64 D(5,6,12,2) -82.0645 estimate D2E/DX2 ! ! D65 D(5,6,12,28) 75.7045 estimate D2E/DX2 ! ! D66 D(7,6,12,2) -177.6607 estimate D2E/DX2 ! ! D67 D(7,6,12,28) -19.8916 estimate D2E/DX2 ! ! D68 D(6,7,25,24) 59.6656 estimate D2E/DX2 ! ! D69 D(6,7,25,28) -59.6961 estimate D2E/DX2 ! ! D70 D(6,7,25,36) 178.4875 estimate D2E/DX2 ! ! D71 D(4,8,9,10) -177.6656 estimate D2E/DX2 ! ! D72 D(4,8,9,11) -82.0417 estimate D2E/DX2 ! ! D73 D(27,8,9,10) -19.8545 estimate D2E/DX2 ! ! D74 D(27,8,9,11) 75.7695 estimate D2E/DX2 ! ! D75 D(4,8,27,18) 19.1009 estimate D2E/DX2 ! ! D76 D(4,8,27,22) 134.9023 estimate D2E/DX2 ! ! D77 D(9,8,27,18) -136.6743 estimate D2E/DX2 ! ! D78 D(9,8,27,22) -20.8728 estimate D2E/DX2 ! ! D79 D(8,9,10,22) 42.7545 estimate D2E/DX2 ! ! D80 D(8,9,10,23) 42.8248 estimate D2E/DX2 ! ! D81 D(11,9,10,22) -42.7022 estimate D2E/DX2 ! ! D82 D(11,9,10,23) -42.6319 estimate D2E/DX2 ! ! D83 D(8,9,11,3) 82.0583 estimate D2E/DX2 ! ! D84 D(8,9,11,21) -75.7768 estimate D2E/DX2 ! ! D85 D(10,9,11,3) 177.6661 estimate D2E/DX2 ! ! D86 D(10,9,11,21) 19.831 estimate D2E/DX2 ! ! D87 D(9,10,22,21) 59.6607 estimate D2E/DX2 ! ! D88 D(9,10,22,27) -59.7074 estimate D2E/DX2 ! ! D89 D(9,10,22,42) -179.1252 estimate D2E/DX2 ! ! D90 D(3,11,21,20) -19.1709 estimate D2E/DX2 ! ! D91 D(3,11,21,22) -134.9424 estimate D2E/DX2 ! ! D92 D(9,11,21,20) 136.6302 estimate D2E/DX2 ! ! D93 D(9,11,21,22) 20.8587 estimate D2E/DX2 ! ! D94 D(2,12,28,19) 19.0877 estimate D2E/DX2 ! ! D95 D(2,12,28,25) 134.8904 estimate D2E/DX2 ! ! D96 D(6,12,28,19) -136.6391 estimate D2E/DX2 ! ! D97 D(6,12,28,25) -20.8364 estimate D2E/DX2 ! ! D98 D(3,13,14,15) -177.6583 estimate D2E/DX2 ! ! D99 D(3,13,14,16) -82.0401 estimate D2E/DX2 ! ! D100 D(32,13,14,15) -19.7853 estimate D2E/DX2 ! ! D101 D(32,13,14,16) 75.8329 estimate D2E/DX2 ! ! D102 D(3,13,32,20) 19.1309 estimate D2E/DX2 ! ! D103 D(3,13,32,30) 134.9273 estimate D2E/DX2 ! ! D104 D(14,13,32,20) -136.6904 estimate D2E/DX2 ! ! D105 D(14,13,32,30) -20.894 estimate D2E/DX2 ! ! D106 D(13,14,15,30) 42.6742 estimate D2E/DX2 ! ! D107 D(13,14,15,31) 42.6114 estimate D2E/DX2 ! ! D108 D(16,14,15,30) -42.7351 estimate D2E/DX2 ! ! D109 D(16,14,15,31) -42.7979 estimate D2E/DX2 ! ! D110 D(13,14,16,2) 82.0646 estimate D2E/DX2 ! ! D111 D(13,14,16,29) -75.7885 estimate D2E/DX2 ! ! D112 D(15,14,16,2) 177.68 estimate D2E/DX2 ! ! D113 D(15,14,16,29) 19.8269 estimate D2E/DX2 ! ! D114 D(14,15,30,29) 59.6779 estimate D2E/DX2 ! ! D115 D(14,15,30,32) -59.6478 estimate D2E/DX2 ! ! D116 D(14,15,30,46) -179.1952 estimate D2E/DX2 ! ! D117 D(2,16,29,19) -19.1531 estimate D2E/DX2 ! ! D118 D(2,16,29,30) -134.941 estimate D2E/DX2 ! ! D119 D(14,16,29,19) 136.6755 estimate D2E/DX2 ! ! D120 D(14,16,29,30) 20.8877 estimate D2E/DX2 ! ! D121 D(1,17,18,24) 78.569 estimate D2E/DX2 ! ! D122 D(1,17,18,27) -78.5366 estimate D2E/DX2 ! ! D123 D(1,17,18,34) -179.6648 estimate D2E/DX2 ! ! D124 D(19,17,18,24) -26.8734 estimate D2E/DX2 ! ! D125 D(19,17,18,27) 176.0211 estimate D2E/DX2 ! ! D126 D(19,17,18,34) 74.8928 estimate D2E/DX2 ! ! D127 D(20,17,18,24) -175.9675 estimate D2E/DX2 ! ! D128 D(20,17,18,27) 26.9269 estimate D2E/DX2 ! ! D129 D(20,17,18,34) -74.2013 estimate D2E/DX2 ! ! D130 D(1,17,19,28) -78.5313 estimate D2E/DX2 ! ! D131 D(1,17,19,29) 78.5043 estimate D2E/DX2 ! ! D132 D(1,17,19,38) -179.6131 estimate D2E/DX2 ! ! D133 D(18,17,19,28) 26.9195 estimate D2E/DX2 ! ! D134 D(18,17,19,29) -176.0449 estimate D2E/DX2 ! ! D135 D(18,17,19,38) -74.1623 estimate D2E/DX2 ! ! D136 D(20,17,19,28) 176.0264 estimate D2E/DX2 ! ! D137 D(20,17,19,29) -26.938 estimate D2E/DX2 ! ! D138 D(20,17,19,38) 74.9446 estimate D2E/DX2 ! ! D139 D(1,17,20,21) 78.4813 estimate D2E/DX2 ! ! D140 D(1,17,20,32) -78.5207 estimate D2E/DX2 ! ! D141 D(1,17,20,40) 179.2684 estimate D2E/DX2 ! ! D142 D(18,17,20,21) -26.9758 estimate D2E/DX2 ! ! D143 D(18,17,20,32) 176.0222 estimate D2E/DX2 ! ! D144 D(18,17,20,40) 73.8113 estimate D2E/DX2 ! ! D145 D(19,17,20,21) -176.0913 estimate D2E/DX2 ! ! D146 D(19,17,20,32) 26.9067 estimate D2E/DX2 ! ! D147 D(19,17,20,40) -75.3042 estimate D2E/DX2 ! ! D148 D(17,18,24,5) -65.74 estimate D2E/DX2 ! ! D149 D(17,18,24,25) 29.971 estimate D2E/DX2 ! ! D150 D(27,18,24,5) 91.5003 estimate D2E/DX2 ! ! D151 D(27,18,24,25) -172.7887 estimate D2E/DX2 ! ! D152 D(34,18,24,5) -169.7156 estimate D2E/DX2 ! ! D153 D(34,18,24,25) -74.0047 estimate D2E/DX2 ! ! D154 D(17,18,27,8) 65.7615 estimate D2E/DX2 ! ! D155 D(17,18,27,22) -30.0145 estimate D2E/DX2 ! ! D156 D(24,18,27,8) -91.4788 estimate D2E/DX2 ! ! D157 D(24,18,27,22) 172.7452 estimate D2E/DX2 ! ! D158 D(34,18,27,8) 169.4169 estimate D2E/DX2 ! ! D159 D(34,18,27,22) 73.6409 estimate D2E/DX2 ! ! D160 D(17,18,34,33) -0.0987 estimate D2E/DX2 ! ! D161 D(17,18,34,35) -108.6243 estimate D2E/DX2 ! ! D162 D(17,18,34,44) 108.6378 estimate D2E/DX2 ! ! D163 D(24,18,34,33) 120.4174 estimate D2E/DX2 ! ! D164 D(24,18,34,35) 11.8919 estimate D2E/DX2 ! ! D165 D(24,18,34,44) -130.846 estimate D2E/DX2 ! ! D166 D(27,18,34,33) -120.4809 estimate D2E/DX2 ! ! D167 D(27,18,34,35) 130.9936 estimate D2E/DX2 ! ! D168 D(27,18,34,44) -11.7443 estimate D2E/DX2 ! ! D169 D(17,19,28,12) 65.7605 estimate D2E/DX2 ! ! D170 D(17,19,28,25) -30.0579 estimate D2E/DX2 ! ! D171 D(29,19,28,12) -91.4324 estimate D2E/DX2 ! ! D172 D(29,19,28,25) 172.7491 estimate D2E/DX2 ! ! D173 D(38,19,28,12) 168.2657 estimate D2E/DX2 ! ! D174 D(38,19,28,25) 72.4473 estimate D2E/DX2 ! ! D175 D(17,19,29,16) -65.7157 estimate D2E/DX2 ! ! D176 D(17,19,29,30) 30.1004 estimate D2E/DX2 ! ! D177 D(28,19,29,16) 91.4673 estimate D2E/DX2 ! ! D178 D(28,19,29,30) -172.7166 estimate D2E/DX2 ! ! D179 D(38,19,29,16) -168.6282 estimate D2E/DX2 ! ! D180 D(38,19,29,30) -72.8122 estimate D2E/DX2 ! ! D181 D(17,19,38,33) -0.1666 estimate D2E/DX2 ! ! D182 D(17,19,38,39) 109.3073 estimate D2E/DX2 ! ! D183 D(17,19,38,45) -109.2875 estimate D2E/DX2 ! ! D184 D(28,19,38,33) -120.4315 estimate D2E/DX2 ! ! D185 D(28,19,38,39) -10.9576 estimate D2E/DX2 ! ! D186 D(28,19,38,45) 130.4477 estimate D2E/DX2 ! ! D187 D(29,19,38,33) 120.2953 estimate D2E/DX2 ! ! D188 D(29,19,38,39) -130.2309 estimate D2E/DX2 ! ! D189 D(29,19,38,45) 11.1744 estimate D2E/DX2 ! ! D190 D(17,20,21,11) -65.6775 estimate D2E/DX2 ! ! D191 D(17,20,21,22) 30.0981 estimate D2E/DX2 ! ! D192 D(32,20,21,11) 91.4887 estimate D2E/DX2 ! ! D193 D(32,20,21,22) -172.7356 estimate D2E/DX2 ! ! D194 D(40,20,21,11) -168.6037 estimate D2E/DX2 ! ! D195 D(40,20,21,22) -72.828 estimate D2E/DX2 ! ! D196 D(17,20,32,13) 65.7118 estimate D2E/DX2 ! ! D197 D(17,20,32,30) -30.0435 estimate D2E/DX2 ! ! D198 D(21,20,32,13) -91.4494 estimate D2E/DX2 ! ! D199 D(21,20,32,30) 172.7953 estimate D2E/DX2 ! ! D200 D(40,20,32,13) 169.3564 estimate D2E/DX2 ! ! D201 D(40,20,32,30) 73.6011 estimate D2E/DX2 ! ! D202 D(17,20,40,33) 0.2792 estimate D2E/DX2 ! ! D203 D(17,20,40,41) -108.9764 estimate D2E/DX2 ! ! D204 D(17,20,40,48) 108.9981 estimate D2E/DX2 ! ! D205 D(21,20,40,33) 120.5602 estimate D2E/DX2 ! ! D206 D(21,20,40,41) 11.3045 estimate D2E/DX2 ! ! D207 D(21,20,40,48) -130.7209 estimate D2E/DX2 ! ! D208 D(32,20,40,33) -120.3109 estimate D2E/DX2 ! ! D209 D(32,20,40,41) 130.4335 estimate D2E/DX2 ! ! D210 D(32,20,40,48) -11.592 estimate D2E/DX2 ! ! D211 D(11,21,22,10) -41.8873 estimate D2E/DX2 ! ! D212 D(11,21,22,23) -88.0852 estimate D2E/DX2 ! ! D213 D(11,21,22,27) 57.0269 estimate D2E/DX2 ! ! D214 D(11,21,22,42) 167.9457 estimate D2E/DX2 ! ! D215 D(20,21,22,10) -132.6047 estimate D2E/DX2 ! ! D216 D(20,21,22,23) -178.8026 estimate D2E/DX2 ! ! D217 D(20,21,22,27) -33.6906 estimate D2E/DX2 ! ! D218 D(20,21,22,42) 77.2283 estimate D2E/DX2 ! ! D219 D(10,22,27,8) 41.9159 estimate D2E/DX2 ! ! D220 D(10,22,27,18) 132.6016 estimate D2E/DX2 ! ! D221 D(21,22,27,8) -57.0273 estimate D2E/DX2 ! ! D222 D(21,22,27,18) 33.6585 estimate D2E/DX2 ! ! D223 D(23,22,27,8) 88.086 estimate D2E/DX2 ! ! D224 D(23,22,27,18) 178.7717 estimate D2E/DX2 ! ! D225 D(42,22,27,8) -168.4196 estimate D2E/DX2 ! ! D226 D(42,22,27,18) -77.7338 estimate D2E/DX2 ! ! D227 D(10,22,42,41) -130.7882 estimate D2E/DX2 ! ! D228 D(10,22,42,43) -1.1721 estimate D2E/DX2 ! ! D229 D(10,22,42,44) 129.6301 estimate D2E/DX2 ! ! D230 D(21,22,42,41) -11.5247 estimate D2E/DX2 ! ! D231 D(21,22,42,43) 118.0915 estimate D2E/DX2 ! ! D232 D(21,22,42,44) -111.1064 estimate D2E/DX2 ! ! D233 D(23,22,42,41) -130.0926 estimate D2E/DX2 ! ! D234 D(23,22,42,43) -0.4765 estimate D2E/DX2 ! ! D235 D(23,22,42,44) 130.3257 estimate D2E/DX2 ! ! D236 D(27,22,42,41) 111.5565 estimate D2E/DX2 ! ! D237 D(27,22,42,43) -118.8273 estimate D2E/DX2 ! ! D238 D(27,22,42,44) 11.9748 estimate D2E/DX2 ! ! D239 D(5,24,25,7) -41.873 estimate D2E/DX2 ! ! D240 D(5,24,25,26) -88.0613 estimate D2E/DX2 ! ! D241 D(5,24,25,28) 57.0484 estimate D2E/DX2 ! ! D242 D(5,24,25,36) 168.0125 estimate D2E/DX2 ! ! D243 D(18,24,25,7) -132.5471 estimate D2E/DX2 ! ! D244 D(18,24,25,26) -178.7353 estimate D2E/DX2 ! ! D245 D(18,24,25,28) -33.6257 estimate D2E/DX2 ! ! D246 D(18,24,25,36) 77.3384 estimate D2E/DX2 ! ! D247 D(7,25,28,12) 41.8918 estimate D2E/DX2 ! ! D248 D(7,25,28,19) 132.6319 estimate D2E/DX2 ! ! D249 D(24,25,28,12) -57.0728 estimate D2E/DX2 ! ! D250 D(24,25,28,19) 33.6672 estimate D2E/DX2 ! ! D251 D(26,25,28,12) 88.0635 estimate D2E/DX2 ! ! D252 D(26,25,28,19) 178.8036 estimate D2E/DX2 ! ! D253 D(36,25,28,12) -167.184 estimate D2E/DX2 ! ! D254 D(36,25,28,19) -76.444 estimate D2E/DX2 ! ! D255 D(7,25,36,35) -129.0081 estimate D2E/DX2 ! ! D256 D(7,25,36,37) 2.0052 estimate D2E/DX2 ! ! D257 D(7,25,36,39) 130.8604 estimate D2E/DX2 ! ! D258 D(24,25,36,35) -11.7218 estimate D2E/DX2 ! ! D259 D(24,25,36,37) 119.2914 estimate D2E/DX2 ! ! D260 D(24,25,36,39) -111.8534 estimate D2E/DX2 ! ! D261 D(26,25,36,35) -130.1566 estimate D2E/DX2 ! ! D262 D(26,25,36,37) 0.8566 estimate D2E/DX2 ! ! D263 D(26,25,36,39) 129.7118 estimate D2E/DX2 ! ! D264 D(28,25,36,35) 111.0913 estimate D2E/DX2 ! ! D265 D(28,25,36,37) -117.8954 estimate D2E/DX2 ! ! D266 D(28,25,36,39) 10.9598 estimate D2E/DX2 ! ! D267 D(16,29,30,15) -41.9104 estimate D2E/DX2 ! ! D268 D(16,29,30,31) -88.0712 estimate D2E/DX2 ! ! D269 D(16,29,30,32) 57.0141 estimate D2E/DX2 ! ! D270 D(16,29,30,46) 166.6904 estimate D2E/DX2 ! ! D271 D(19,29,30,15) -132.6385 estimate D2E/DX2 ! ! D272 D(19,29,30,31) -178.7992 estimate D2E/DX2 ! ! D273 D(19,29,30,32) -33.714 estimate D2E/DX2 ! ! D274 D(19,29,30,46) 75.9624 estimate D2E/DX2 ! ! D275 D(15,30,32,13) 41.8931 estimate D2E/DX2 ! ! D276 D(15,30,32,20) 132.5796 estimate D2E/DX2 ! ! D277 D(29,30,32,13) -56.9995 estimate D2E/DX2 ! ! D278 D(29,30,32,20) 33.6871 estimate D2E/DX2 ! ! D279 D(31,30,32,13) 88.0851 estimate D2E/DX2 ! ! D280 D(31,30,32,20) 178.7717 estimate D2E/DX2 ! ! D281 D(46,30,32,13) -167.1264 estimate D2E/DX2 ! ! D282 D(46,30,32,20) -76.4399 estimate D2E/DX2 ! ! D283 D(15,30,46,45) -130.1459 estimate D2E/DX2 ! ! D284 D(15,30,46,47) -1.055 estimate D2E/DX2 ! ! D285 D(15,30,46,48) 129.1628 estimate D2E/DX2 ! ! D286 D(29,30,46,45) -10.723 estimate D2E/DX2 ! ! D287 D(29,30,46,47) 118.3679 estimate D2E/DX2 ! ! D288 D(29,30,46,48) -111.4142 estimate D2E/DX2 ! ! D289 D(31,30,46,45) -129.5655 estimate D2E/DX2 ! ! D290 D(31,30,46,47) -0.4746 estimate D2E/DX2 ! ! D291 D(31,30,46,48) 129.7433 estimate D2E/DX2 ! ! D292 D(32,30,46,45) 111.8105 estimate D2E/DX2 ! ! D293 D(32,30,46,47) -119.0987 estimate D2E/DX2 ! ! D294 D(32,30,46,48) 11.1192 estimate D2E/DX2 ! ! D295 D(38,33,34,18) -67.3152 estimate D2E/DX2 ! ! D296 D(38,33,34,35) 54.288 estimate D2E/DX2 ! ! D297 D(38,33,34,44) 170.4487 estimate D2E/DX2 ! ! D298 D(40,33,34,18) 67.974 estimate D2E/DX2 ! ! D299 D(40,33,34,35) -170.4227 estimate D2E/DX2 ! ! D300 D(40,33,34,44) -54.2621 estimate D2E/DX2 ! ! D301 D(49,33,34,18) -179.6599 estimate D2E/DX2 ! ! D302 D(49,33,34,35) -58.0566 estimate D2E/DX2 ! ! D303 D(49,33,34,44) 58.104 estimate D2E/DX2 ! ! D304 D(34,33,38,19) 68.083 estimate D2E/DX2 ! ! D305 D(34,33,38,39) -54.262 estimate D2E/DX2 ! ! D306 D(34,33,38,45) -170.3767 estimate D2E/DX2 ! ! D307 D(40,33,38,19) -67.2562 estimate D2E/DX2 ! ! D308 D(40,33,38,39) 170.3988 estimate D2E/DX2 ! ! D309 D(40,33,38,45) 54.2841 estimate D2E/DX2 ! ! D310 D(49,33,38,19) -179.6036 estimate D2E/DX2 ! ! D311 D(49,33,38,39) 58.0514 estimate D2E/DX2 ! ! D312 D(49,33,38,45) -58.0634 estimate D2E/DX2 ! ! D313 D(34,33,40,20) -68.4057 estimate D2E/DX2 ! ! D314 D(34,33,40,41) 54.2681 estimate D2E/DX2 ! ! D315 D(34,33,40,48) 170.3479 estimate D2E/DX2 ! ! D316 D(38,33,40,20) 66.9019 estimate D2E/DX2 ! ! D317 D(38,33,40,41) -170.4242 estimate D2E/DX2 ! ! D318 D(38,33,40,48) -54.3444 estimate D2E/DX2 ! ! D319 D(49,33,40,20) 179.2544 estimate D2E/DX2 ! ! D320 D(49,33,40,41) -58.0718 estimate D2E/DX2 ! ! D321 D(49,33,40,48) 58.008 estimate D2E/DX2 ! ! D322 D(34,33,49,50) -0.0353 estimate D2E/DX2 ! ! D323 D(34,33,49,51) 119.9949 estimate D2E/DX2 ! ! D324 D(34,33,49,52) -120.0436 estimate D2E/DX2 ! ! D325 D(38,33,49,50) -120.0195 estimate D2E/DX2 ! ! D326 D(38,33,49,51) 0.0107 estimate D2E/DX2 ! ! D327 D(38,33,49,52) 119.9722 estimate D2E/DX2 ! ! D328 D(40,33,49,50) 120.023 estimate D2E/DX2 ! ! D329 D(40,33,49,51) -119.9468 estimate D2E/DX2 ! ! D330 D(40,33,49,52) 0.0147 estimate D2E/DX2 ! ! D331 D(18,34,35,36) 36.3792 estimate D2E/DX2 ! ! D332 D(18,34,35,57) -166.2187 estimate D2E/DX2 ! ! D333 D(33,34,35,36) -74.3834 estimate D2E/DX2 ! ! D334 D(33,34,35,57) 83.0187 estimate D2E/DX2 ! ! D335 D(44,34,35,36) -179.2386 estimate D2E/DX2 ! ! D336 D(44,34,35,57) -21.8365 estimate D2E/DX2 ! ! D337 D(18,34,44,42) -36.6347 estimate D2E/DX2 ! ! D338 D(18,34,44,53) 166.0093 estimate D2E/DX2 ! ! D339 D(33,34,44,42) 74.3315 estimate D2E/DX2 ! ! D340 D(33,34,44,53) -83.0246 estimate D2E/DX2 ! ! D341 D(35,34,44,42) 179.2109 estimate D2E/DX2 ! ! D342 D(35,34,44,53) 21.8548 estimate D2E/DX2 ! ! D343 D(34,35,36,25) -36.9066 estimate D2E/DX2 ! ! D344 D(34,35,36,37) 177.6534 estimate D2E/DX2 ! ! D345 D(34,35,36,39) 82.0443 estimate D2E/DX2 ! ! D346 D(57,35,36,25) 165.2647 estimate D2E/DX2 ! ! D347 D(57,35,36,37) 19.8248 estimate D2E/DX2 ! ! D348 D(57,35,36,39) -75.7844 estimate D2E/DX2 ! ! D349 D(34,35,57,50) -19.1207 estimate D2E/DX2 ! ! D350 D(34,35,57,58) -134.9338 estimate D2E/DX2 ! ! D351 D(36,35,57,50) 136.6716 estimate D2E/DX2 ! ! D352 D(36,35,57,58) 20.8584 estimate D2E/DX2 ! ! D353 D(25,36,37,58) 178.8706 estimate D2E/DX2 ! ! D354 D(25,36,37,59) 178.8645 estimate D2E/DX2 ! ! D355 D(35,36,37,58) -42.6801 estimate D2E/DX2 ! ! D356 D(35,36,37,59) -42.6862 estimate D2E/DX2 ! ! D357 D(39,36,37,58) 42.7663 estimate D2E/DX2 ! ! D358 D(39,36,37,59) 42.7603 estimate D2E/DX2 ! ! D359 D(25,36,39,38) 38.1747 estimate D2E/DX2 ! ! D360 D(25,36,39,60) -164.0562 estimate D2E/DX2 ! ! D361 D(35,36,39,38) -82.0645 estimate D2E/DX2 ! ! D362 D(35,36,39,60) 75.7045 estimate D2E/DX2 ! ! D363 D(37,36,39,38) -177.6606 estimate D2E/DX2 ! ! D364 D(37,36,39,60) -19.8916 estimate D2E/DX2 ! ! D365 D(36,37,58,57) 59.6656 estimate D2E/DX2 ! ! D366 D(36,37,58,60) -59.6961 estimate D2E/DX2 ! ! D367 D(19,38,39,36) -38.0796 estimate D2E/DX2 ! ! D368 D(19,38,39,60) 164.6088 estimate D2E/DX2 ! ! D369 D(33,38,39,36) 74.3663 estimate D2E/DX2 ! ! D370 D(33,38,39,60) -82.9453 estimate D2E/DX2 ! ! D371 D(45,38,39,36) 179.205 estimate D2E/DX2 ! ! D372 D(45,38,39,60) 21.8934 estimate D2E/DX2 ! ! D373 D(19,38,45,46) 37.7511 estimate D2E/DX2 ! ! D374 D(19,38,45,61) -164.8526 estimate D2E/DX2 ! ! D375 D(33,38,45,46) -74.3987 estimate D2E/DX2 ! ! D376 D(33,38,45,61) 82.9976 estimate D2E/DX2 ! ! D377 D(39,38,45,46) -179.2455 estimate D2E/DX2 ! ! D378 D(39,38,45,61) -21.8492 estimate D2E/DX2 ! ! D379 D(36,39,60,51) -136.6391 estimate D2E/DX2 ! ! D380 D(36,39,60,58) -20.8364 estimate D2E/DX2 ! ! D381 D(38,39,60,51) 19.0877 estimate D2E/DX2 ! ! D382 D(38,39,60,58) 134.8904 estimate D2E/DX2 ! ! D383 D(20,40,41,42) 37.5098 estimate D2E/DX2 ! ! D384 D(20,40,41,56) -165.1037 estimate D2E/DX2 ! ! D385 D(33,40,41,42) -74.3573 estimate D2E/DX2 ! ! D386 D(33,40,41,56) 83.0291 estimate D2E/DX2 ! ! D387 D(48,40,41,42) -179.2002 estimate D2E/DX2 ! ! D388 D(48,40,41,56) -21.8138 estimate D2E/DX2 ! ! D389 D(20,40,48,46) -36.9281 estimate D2E/DX2 ! ! D390 D(20,40,48,64) 165.6541 estimate D2E/DX2 ! ! D391 D(33,40,48,46) 74.4532 estimate D2E/DX2 ! ! D392 D(33,40,48,64) -82.9645 estimate D2E/DX2 ! ! D393 D(41,40,48,46) 179.2663 estimate D2E/DX2 ! ! D394 D(41,40,48,64) 21.8485 estimate D2E/DX2 ! ! D395 D(40,41,42,22) -37.2979 estimate D2E/DX2 ! ! D396 D(40,41,42,43) 177.6661 estimate D2E/DX2 ! ! D397 D(40,41,42,44) 82.0583 estimate D2E/DX2 ! ! D398 D(56,41,42,22) 164.8669 estimate D2E/DX2 ! ! D399 D(56,41,42,43) 19.831 estimate D2E/DX2 ! ! D400 D(56,41,42,44) -75.7768 estimate D2E/DX2 ! ! D401 D(40,41,56,52) -19.171 estimate D2E/DX2 ! ! D402 D(40,41,56,54) -134.9425 estimate D2E/DX2 ! ! D403 D(42,41,56,52) 136.6302 estimate D2E/DX2 ! ! D404 D(42,41,56,54) 20.8587 estimate D2E/DX2 ! ! D405 D(22,42,43,54) -179.3284 estimate D2E/DX2 ! ! D406 D(22,42,43,55) -179.2582 estimate D2E/DX2 ! ! D407 D(41,42,43,54) -42.7022 estimate D2E/DX2 ! ! D408 D(41,42,43,55) -42.6319 estimate D2E/DX2 ! ! D409 D(44,42,43,54) 42.7545 estimate D2E/DX2 ! ! D410 D(44,42,43,55) 42.8248 estimate D2E/DX2 ! ! D411 D(22,42,44,34) 36.6052 estimate D2E/DX2 ! ! D412 D(22,42,44,53) -165.5836 estimate D2E/DX2 ! ! D413 D(41,42,44,34) -82.0416 estimate D2E/DX2 ! ! D414 D(41,42,44,53) 75.7695 estimate D2E/DX2 ! ! D415 D(43,42,44,34) -177.6656 estimate D2E/DX2 ! ! D416 D(43,42,44,53) -19.8545 estimate D2E/DX2 ! ! D417 D(42,43,54,53) -59.7074 estimate D2E/DX2 ! ! D418 D(42,43,54,56) 59.6607 estimate D2E/DX2 ! ! D419 D(34,44,53,50) 19.1009 estimate D2E/DX2 ! ! D420 D(34,44,53,54) 134.9023 estimate D2E/DX2 ! ! D421 D(42,44,53,50) -136.6743 estimate D2E/DX2 ! ! D422 D(42,44,53,54) -20.8728 estimate D2E/DX2 ! ! D423 D(38,45,46,30) -38.4806 estimate D2E/DX2 ! ! D424 D(38,45,46,47) 177.68 estimate D2E/DX2 ! ! D425 D(38,45,46,48) 82.0646 estimate D2E/DX2 ! ! D426 D(61,45,46,30) 163.6663 estimate D2E/DX2 ! ! D427 D(61,45,46,47) 19.8269 estimate D2E/DX2 ! ! D428 D(61,45,46,48) -75.7885 estimate D2E/DX2 ! ! D429 D(38,45,61,51) -19.1531 estimate D2E/DX2 ! ! D430 D(38,45,61,62) -134.941 estimate D2E/DX2 ! ! D431 D(46,45,61,51) 136.6756 estimate D2E/DX2 ! ! D432 D(46,45,61,62) 20.8877 estimate D2E/DX2 ! ! D433 D(30,46,47,62) -179.4173 estimate D2E/DX2 ! ! D434 D(30,46,47,63) -179.4801 estimate D2E/DX2 ! ! D435 D(45,46,47,62) -42.7351 estimate D2E/DX2 ! ! D436 D(45,46,47,63) -42.7979 estimate D2E/DX2 ! ! D437 D(48,46,47,62) 42.6742 estimate D2E/DX2 ! ! D438 D(48,46,47,63) 42.6115 estimate D2E/DX2 ! ! D439 D(30,46,48,40) 37.8278 estimate D2E/DX2 ! ! D440 D(30,46,48,64) -164.2993 estimate D2E/DX2 ! ! D441 D(45,46,48,40) -82.0401 estimate D2E/DX2 ! ! D442 D(45,46,48,64) 75.8329 estimate D2E/DX2 ! ! D443 D(47,46,48,40) -177.6583 estimate D2E/DX2 ! ! D444 D(47,46,48,64) -19.7853 estimate D2E/DX2 ! ! D445 D(46,47,62,61) 59.6779 estimate D2E/DX2 ! ! D446 D(46,47,62,64) -59.6478 estimate D2E/DX2 ! ! D447 D(40,48,64,52) 19.1309 estimate D2E/DX2 ! ! D448 D(40,48,64,62) 134.9273 estimate D2E/DX2 ! ! D449 D(46,48,64,52) -136.6904 estimate D2E/DX2 ! ! D450 D(46,48,64,62) -20.894 estimate D2E/DX2 ! ! D451 D(33,49,50,53) -78.5366 estimate D2E/DX2 ! ! D452 D(33,49,50,57) 78.569 estimate D2E/DX2 ! ! D453 D(51,49,50,53) 176.0211 estimate D2E/DX2 ! ! D454 D(51,49,50,57) -26.8734 estimate D2E/DX2 ! ! D455 D(52,49,50,53) 26.9269 estimate D2E/DX2 ! ! D456 D(52,49,50,57) -175.9675 estimate D2E/DX2 ! ! D457 D(33,49,51,60) -78.5313 estimate D2E/DX2 ! ! D458 D(33,49,51,61) 78.5043 estimate D2E/DX2 ! ! D459 D(50,49,51,60) 26.9195 estimate D2E/DX2 ! ! D460 D(50,49,51,61) -176.0449 estimate D2E/DX2 ! ! D461 D(52,49,51,60) 176.0264 estimate D2E/DX2 ! ! D462 D(52,49,51,61) -26.938 estimate D2E/DX2 ! ! D463 D(33,49,52,56) 78.4813 estimate D2E/DX2 ! ! D464 D(33,49,52,64) -78.5207 estimate D2E/DX2 ! ! D465 D(50,49,52,56) -26.9758 estimate D2E/DX2 ! ! D466 D(50,49,52,64) 176.0222 estimate D2E/DX2 ! ! D467 D(51,49,52,56) -176.0913 estimate D2E/DX2 ! ! D468 D(51,49,52,64) 26.9067 estimate D2E/DX2 ! ! D469 D(49,50,53,44) 65.7615 estimate D2E/DX2 ! ! D470 D(49,50,53,54) -30.0145 estimate D2E/DX2 ! ! D471 D(57,50,53,44) -91.4788 estimate D2E/DX2 ! ! D472 D(57,50,53,54) 172.7452 estimate D2E/DX2 ! ! D473 D(49,50,57,35) -65.74 estimate D2E/DX2 ! ! D474 D(49,50,57,58) 29.971 estimate D2E/DX2 ! ! D475 D(53,50,57,35) 91.5003 estimate D2E/DX2 ! ! D476 D(53,50,57,58) -172.7887 estimate D2E/DX2 ! ! D477 D(49,51,60,39) 65.7605 estimate D2E/DX2 ! ! D478 D(49,51,60,58) -30.0579 estimate D2E/DX2 ! ! D479 D(61,51,60,39) -91.4324 estimate D2E/DX2 ! ! D480 D(61,51,60,58) 172.7491 estimate D2E/DX2 ! ! D481 D(49,51,61,45) -65.7157 estimate D2E/DX2 ! ! D482 D(49,51,61,62) 30.1004 estimate D2E/DX2 ! ! D483 D(60,51,61,45) 91.4673 estimate D2E/DX2 ! ! D484 D(60,51,61,62) -172.7166 estimate D2E/DX2 ! ! D485 D(49,52,56,41) -65.6775 estimate D2E/DX2 ! ! D486 D(49,52,56,54) 30.0981 estimate D2E/DX2 ! ! D487 D(64,52,56,41) 91.4887 estimate D2E/DX2 ! ! D488 D(64,52,56,54) -172.7356 estimate D2E/DX2 ! ! D489 D(49,52,64,48) 65.7118 estimate D2E/DX2 ! ! D490 D(49,52,64,62) -30.0435 estimate D2E/DX2 ! ! D491 D(56,52,64,48) -91.4494 estimate D2E/DX2 ! ! D492 D(56,52,64,62) 172.7953 estimate D2E/DX2 ! ! D493 D(44,53,54,43) 41.9159 estimate D2E/DX2 ! ! D494 D(44,53,54,55) 88.086 estimate D2E/DX2 ! ! D495 D(44,53,54,56) -57.0273 estimate D2E/DX2 ! ! D496 D(50,53,54,43) 132.6016 estimate D2E/DX2 ! ! D497 D(50,53,54,55) 178.7717 estimate D2E/DX2 ! ! D498 D(50,53,54,56) 33.6585 estimate D2E/DX2 ! ! D499 D(43,54,56,41) -41.8873 estimate D2E/DX2 ! ! D500 D(43,54,56,52) -132.6047 estimate D2E/DX2 ! ! D501 D(53,54,56,41) 57.0269 estimate D2E/DX2 ! ! D502 D(53,54,56,52) -33.6905 estimate D2E/DX2 ! ! D503 D(55,54,56,41) -88.0852 estimate D2E/DX2 ! ! D504 D(55,54,56,52) -178.8026 estimate D2E/DX2 ! ! D505 D(35,57,58,37) -41.873 estimate D2E/DX2 ! ! D506 D(35,57,58,59) -88.0613 estimate D2E/DX2 ! ! D507 D(35,57,58,60) 57.0484 estimate D2E/DX2 ! ! D508 D(50,57,58,37) -132.5471 estimate D2E/DX2 ! ! D509 D(50,57,58,59) -178.7354 estimate D2E/DX2 ! ! D510 D(50,57,58,60) -33.6257 estimate D2E/DX2 ! ! D511 D(37,58,60,39) 41.8918 estimate D2E/DX2 ! ! D512 D(37,58,60,51) 132.6319 estimate D2E/DX2 ! ! D513 D(57,58,60,39) -57.0728 estimate D2E/DX2 ! ! D514 D(57,58,60,51) 33.6672 estimate D2E/DX2 ! ! D515 D(59,58,60,39) 88.0635 estimate D2E/DX2 ! ! D516 D(59,58,60,51) 178.8036 estimate D2E/DX2 ! ! D517 D(45,61,62,47) -41.9104 estimate D2E/DX2 ! ! D518 D(45,61,62,63) -88.0712 estimate D2E/DX2 ! ! D519 D(45,61,62,64) 57.0141 estimate D2E/DX2 ! ! D520 D(51,61,62,47) -132.6385 estimate D2E/DX2 ! ! D521 D(51,61,62,63) -178.7992 estimate D2E/DX2 ! ! D522 D(51,61,62,64) -33.714 estimate D2E/DX2 ! ! D523 D(47,62,64,48) 41.8931 estimate D2E/DX2 ! ! D524 D(47,62,64,52) 132.5796 estimate D2E/DX2 ! ! D525 D(61,62,64,48) -56.9995 estimate D2E/DX2 ! ! D526 D(61,62,64,52) 33.6871 estimate D2E/DX2 ! ! D527 D(63,62,64,48) 88.0851 estimate D2E/DX2 ! ! D528 D(63,62,64,52) 178.7717 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 384. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.418367 -0.008444 -0.086764 2 34 0 -6.121726 1.567057 2.079034 3 34 0 -6.076114 -2.684972 0.178472 4 34 0 -6.028246 1.089991 -2.554494 5 48 0 -4.776488 3.464961 -2.307984 6 34 0 -6.103458 5.227401 -0.640789 7 48 0 -4.316736 7.167563 -0.804563 8 48 0 -4.734040 -0.655066 -4.150337 9 34 0 -6.015202 -3.096323 -4.362970 10 48 0 -4.196129 -4.234911 -5.905088 11 48 0 -4.771741 -3.677188 -1.962246 12 48 0 -4.852077 3.847001 1.402700 13 48 0 -4.858130 -3.213567 2.524995 14 34 0 -6.193055 -2.160763 4.705986 15 48 0 -4.439182 -2.950925 6.517880 16 48 0 -4.896759 0.190969 4.046968 17 34 0 -2.351209 -0.002515 -0.027114 18 48 0 -1.866933 1.105355 -2.493997 19 48 0 -1.959466 1.587694 2.178252 20 48 0 -1.912677 -2.698980 0.261033 21 34 0 -2.123895 -4.283631 -1.893757 22 48 0 -1.494836 -3.115617 -4.310125 23 34 0 -1.751354 -4.677292 -6.471003 24 34 0 -2.119390 3.759625 -2.793720 25 48 0 -1.583448 5.279459 -0.557013 26 34 0 -1.884395 7.926371 -0.834302 27 34 0 -2.075977 -0.445172 -4.673483 28 34 0 -2.214601 4.245990 1.919626 29 34 0 -2.260492 0.516108 4.619390 30 48 0 -1.673591 -2.169058 4.834237 31 34 0 -2.019864 -3.256473 7.257337 32 34 0 -2.212056 -3.809573 2.685015 33 48 0 1.790114 0.001827 0.014469 34 34 0 1.180236 1.100263 -2.453261 35 48 0 2.431994 3.475232 -2.206750 36 34 0 1.105024 5.237672 -0.539556 37 48 0 2.891745 7.177834 -0.703330 38 34 0 1.086755 1.577328 2.180267 39 48 0 2.356405 3.857272 1.503933 40 34 0 1.132368 -2.674701 0.279704 41 48 0 2.436741 -3.666916 -1.861013 42 34 0 1.193280 -3.086052 -4.261737 43 48 0 3.012353 -4.224640 -5.803856 44 48 0 2.474442 -0.644794 -4.049104 45 48 0 2.311723 0.201240 4.148201 46 34 0 1.015427 -2.150492 4.807219 47 48 0 2.769300 -2.940654 6.619113 48 48 0 2.350351 -3.203296 2.626227 49 34 0 4.857272 0.007756 0.074119 50 48 0 5.341549 1.115626 -2.392764 51 48 0 5.249015 1.597965 2.279485 52 48 0 5.295805 -2.688709 0.362266 53 34 0 5.132505 -0.434901 -4.572250 54 48 0 5.713645 -3.105346 -4.208892 55 34 0 5.457128 -4.667020 -6.369770 56 34 0 5.084587 -4.273359 -1.792524 57 34 0 5.089091 3.769897 -2.692487 58 48 0 5.625034 5.289731 -0.455780 59 34 0 5.324086 7.936642 -0.733069 60 34 0 4.993881 4.256262 2.020859 61 34 0 4.947990 0.526379 4.720623 62 48 0 5.534891 -2.158787 4.935470 63 34 0 5.188618 -3.246202 7.358570 64 34 0 4.996426 -3.799302 2.786247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033408 0.0029104 0.0029102 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12188.3608465840 Hartrees. Warning! Se atom 34 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 40 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44768 LenP2D= 88916. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -1836.08267648 A.U. after 19 cycles Convg = 0.3995D-08 -V/T = 2.3060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.73932 -0.73927 -0.73923 -0.72800 -0.72799 Alpha occ. eigenvalues -- -0.72779 -0.72526 -0.72243 -0.72243 -0.72240 Alpha occ. eigenvalues -- -0.72231 -0.72230 -0.72193 -0.71855 -0.71845 Alpha occ. eigenvalues -- -0.71835 -0.70677 -0.70671 -0.70595 -0.70535 Alpha occ. eigenvalues -- -0.70531 -0.70527 -0.70426 -0.70426 -0.70408 Alpha occ. eigenvalues -- -0.70391 -0.70374 -0.70373 -0.70325 -0.70303 Alpha occ. eigenvalues -- -0.70302 -0.70253 -0.70253 -0.70224 -0.70195 Alpha occ. eigenvalues -- -0.70193 -0.70185 -0.70176 -0.70169 -0.70169 Alpha occ. eigenvalues -- -0.70167 -0.70158 -0.70151 -0.70135 -0.70123 Alpha occ. eigenvalues -- -0.70123 -0.70112 -0.70110 -0.70077 -0.70069 Alpha occ. eigenvalues -- -0.70062 -0.70035 -0.69885 -0.69881 -0.69814 Alpha occ. eigenvalues -- -0.69813 -0.69745 -0.69727 -0.69723 -0.69708 Alpha occ. eigenvalues -- -0.69688 -0.69683 -0.69575 -0.69273 -0.69266 Alpha occ. eigenvalues -- -0.69257 -0.69242 -0.69241 -0.69188 -0.69180 Alpha occ. eigenvalues -- -0.69175 -0.69095 -0.69072 -0.69066 -0.69061 Alpha occ. eigenvalues -- -0.69056 -0.69053 -0.68606 -0.68600 -0.68596 Alpha occ. eigenvalues -- -0.68578 -0.68572 -0.68568 -0.68110 -0.67926 Alpha occ. eigenvalues -- -0.67924 -0.67826 -0.67813 -0.67809 -0.67787 Alpha occ. eigenvalues -- -0.67782 -0.67774 -0.67496 -0.67457 -0.67455 Alpha occ. eigenvalues -- -0.67450 -0.67417 -0.67414 -0.67322 -0.67238 Alpha occ. eigenvalues -- -0.66488 -0.66480 -0.66465 -0.66377 -0.66369 Alpha occ. eigenvalues -- -0.66366 -0.66363 -0.66358 -0.66311 -0.66286 Alpha occ. eigenvalues -- -0.66277 -0.66266 -0.66215 -0.66206 -0.66184 Alpha occ. eigenvalues -- -0.65885 -0.65880 -0.65808 -0.65722 -0.65710 Alpha occ. eigenvalues -- -0.65706 -0.65691 -0.65687 -0.65670 -0.65650 Alpha occ. eigenvalues -- -0.65649 -0.65638 -0.65618 -0.65613 -0.65562 Alpha occ. eigenvalues -- -0.65559 -0.65532 -0.65529 -0.65499 -0.65495 Alpha occ. eigenvalues -- -0.65478 -0.65248 -0.65245 -0.65205 -0.65192 Alpha occ. eigenvalues -- -0.65175 -0.65172 -0.65052 -0.65051 -0.64929 Alpha occ. eigenvalues -- -0.64926 -0.64824 -0.64819 -0.64815 -0.64754 Alpha occ. eigenvalues -- -0.64658 -0.64636 -0.64631 -0.64557 -0.64556 Alpha occ. eigenvalues -- -0.64553 -0.64535 -0.64500 -0.64500 -0.64478 Alpha occ. eigenvalues -- -0.64447 -0.64443 -0.64305 -0.64294 -0.64275 Alpha occ. eigenvalues -- -0.64259 -0.64258 -0.64201 -0.64194 -0.64192 Alpha occ. eigenvalues -- -0.64156 -0.64149 -0.64140 -0.62994 -0.62979 Alpha occ. eigenvalues -- -0.62969 -0.62758 -0.62350 -0.62343 -0.61822 Alpha occ. eigenvalues -- -0.61070 -0.61069 -0.61041 -0.60705 -0.60704 Alpha occ. eigenvalues -- -0.60624 -0.60268 -0.60266 -0.60078 -0.59197 Alpha occ. eigenvalues -- -0.59178 -0.59169 -0.39147 -0.39141 -0.38620 Alpha occ. eigenvalues -- -0.38576 -0.38575 -0.37990 -0.37682 -0.37677 Alpha occ. eigenvalues -- -0.37626 -0.37506 -0.36482 -0.36480 -0.36306 Alpha occ. eigenvalues -- -0.35176 -0.35169 -0.34620 -0.34433 -0.34432 Alpha occ. eigenvalues -- -0.33875 -0.33870 -0.33064 -0.32749 -0.32703 Alpha occ. eigenvalues -- -0.32702 -0.32628 -0.32416 -0.32281 -0.32263 Alpha occ. eigenvalues -- -0.32091 -0.32063 -0.32062 -0.31951 -0.31947 Alpha occ. eigenvalues -- -0.31470 -0.31230 -0.31143 -0.31142 -0.30737 Alpha occ. eigenvalues -- -0.30725 -0.30311 -0.30296 -0.30201 -0.30195 Alpha occ. eigenvalues -- -0.29815 -0.29672 -0.29662 -0.29573 -0.29083 Alpha occ. eigenvalues -- -0.29062 -0.29061 -0.28927 -0.28922 -0.27998 Alpha occ. eigenvalues -- -0.27995 -0.27986 -0.27593 -0.27578 -0.27493 Alpha occ. eigenvalues -- -0.27422 -0.27420 -0.26984 -0.26980 -0.26587 Alpha occ. eigenvalues -- -0.26384 -0.26284 -0.26270 -0.26110 -0.25900 Alpha occ. eigenvalues -- -0.25877 -0.25523 -0.25511 -0.25391 -0.25376 Alpha occ. eigenvalues -- -0.25129 -0.25126 -0.24749 -0.24744 -0.24681 Alpha occ. eigenvalues -- -0.24640 -0.24373 -0.24363 -0.24261 -0.24250 Alpha occ. eigenvalues -- -0.24233 -0.24003 -0.23441 -0.23431 -0.23204 Alpha occ. eigenvalues -- -0.23195 -0.23159 -0.23104 -0.22671 -0.22670 Alpha occ. eigenvalues -- -0.21051 -0.21043 -0.20891 Alpha virt. eigenvalues -- -0.15241 -0.13310 -0.13307 -0.12213 -0.11131 Alpha virt. eigenvalues -- -0.11081 -0.11077 -0.10392 -0.10390 -0.10367 Alpha virt. eigenvalues -- -0.09965 -0.09961 -0.09855 -0.09152 -0.09148 Alpha virt. eigenvalues -- -0.08803 -0.08771 -0.08660 -0.08657 -0.07857 Alpha virt. eigenvalues -- -0.07856 -0.07809 -0.07753 -0.06857 -0.06849 Alpha virt. eigenvalues -- -0.06523 -0.06216 -0.06208 -0.06099 -0.05689 Alpha virt. eigenvalues -- -0.05688 -0.05389 -0.05385 -0.05073 -0.04875 Alpha virt. eigenvalues -- -0.04796 -0.04787 -0.04527 -0.03973 -0.03968 Alpha virt. eigenvalues -- -0.03817 -0.03709 -0.03381 -0.03379 -0.02132 Alpha virt. eigenvalues -- -0.02127 -0.01887 -0.01757 -0.01463 -0.01455 Alpha virt. eigenvalues -- -0.01023 -0.01013 -0.00626 -0.00113 -0.00076 Alpha virt. eigenvalues -- 0.00134 0.00313 0.00369 0.00387 0.01191 Alpha virt. eigenvalues -- 0.01356 0.01358 0.01497 0.01835 0.01848 Alpha virt. eigenvalues -- 0.02130 0.02455 0.02457 0.02648 0.02650 Alpha virt. eigenvalues -- 0.02907 0.02912 0.02985 0.03140 0.03203 Alpha virt. eigenvalues -- 0.03212 0.03579 0.03927 0.04338 0.04350 Alpha virt. eigenvalues -- 0.04937 0.05194 0.05216 0.05226 0.05234 Alpha virt. eigenvalues -- 0.05365 0.05790 0.05813 0.05907 0.06338 Alpha virt. eigenvalues -- 0.06354 0.06369 0.06394 0.06571 0.06803 Alpha virt. eigenvalues -- 0.06809 0.06814 0.07002 0.07138 0.07139 Alpha virt. eigenvalues -- 0.08194 0.08215 0.08282 0.08673 0.08720 Alpha virt. eigenvalues -- 0.08732 0.08739 0.09354 0.09561 0.09567 Alpha virt. eigenvalues -- 0.09684 0.09698 0.09910 0.10019 0.10040 Alpha virt. eigenvalues -- 0.10295 0.10453 0.10494 0.10561 0.11009 Alpha virt. eigenvalues -- 0.11131 0.11161 0.11692 0.11717 0.11879 Alpha virt. eigenvalues -- 0.12187 0.12200 0.12311 0.12311 0.12593 Alpha virt. eigenvalues -- 0.12614 0.13119 0.13577 0.13763 0.13940 Alpha virt. eigenvalues -- 0.13963 0.13965 0.14296 0.14601 0.14612 Alpha virt. eigenvalues -- 0.14621 0.14797 0.14798 0.15459 0.15541 Alpha virt. eigenvalues -- 0.15655 0.15655 0.16020 0.16039 0.16681 Alpha virt. eigenvalues -- 0.16815 0.17105 0.17106 0.17283 0.17298 Alpha virt. eigenvalues -- 0.17315 0.17380 0.17403 0.17409 0.18084 Alpha virt. eigenvalues -- 0.18093 0.18636 0.18783 0.18854 0.18869 Alpha virt. eigenvalues -- 0.19182 0.19195 0.19249 0.19615 0.19891 Alpha virt. eigenvalues -- 0.19932 0.19961 0.20314 0.20347 0.20655 Alpha virt. eigenvalues -- 0.20669 0.21075 0.21632 0.21641 0.21658 Alpha virt. eigenvalues -- 0.21670 0.21688 0.21988 0.22157 0.22167 Alpha virt. eigenvalues -- 0.22701 0.22812 0.22831 0.23913 0.23914 Alpha virt. eigenvalues -- 0.24221 0.24360 0.24601 0.24606 0.25378 Alpha virt. eigenvalues -- 0.25605 0.25738 0.25742 0.26378 0.26379 Alpha virt. eigenvalues -- 0.27239 0.27273 0.27345 0.27812 0.27937 Alpha virt. eigenvalues -- 0.28871 0.28900 0.29290 0.29738 0.29744 Alpha virt. eigenvalues -- 0.30509 0.30525 0.30809 0.32993 0.33241 Alpha virt. eigenvalues -- 0.33260 0.34385 0.34972 0.35204 0.35229 Alpha virt. eigenvalues -- 0.36227 0.36277 0.36854 0.36901 0.40993 Alpha virt. eigenvalues -- 0.41046 0.42696 0.42698 0.43068 0.43094 Alpha virt. eigenvalues -- 0.43482 0.43952 0.43995 0.44620 0.44836 Alpha virt. eigenvalues -- 0.45408 0.45432 0.45634 0.46054 0.46196 Alpha virt. eigenvalues -- 0.46198 0.46599 0.46810 0.46818 0.47565 Alpha virt. eigenvalues -- 0.47584 0.47929 0.47976 0.47991 0.48275 Alpha virt. eigenvalues -- 0.48738 0.48832 0.48871 0.48899 0.49320 Alpha virt. eigenvalues -- 0.49322 0.49452 0.49903 0.50082 0.50095 Alpha virt. eigenvalues -- 0.50330 0.50348 0.50517 0.50529 0.50917 Alpha virt. eigenvalues -- 0.51199 0.51277 0.51284 0.51866 0.51870 Alpha virt. eigenvalues -- 0.51958 0.52283 0.52382 0.52407 0.52889 Alpha virt. eigenvalues -- 0.52939 0.52946 0.53042 0.53061 0.53168 Alpha virt. eigenvalues -- 0.53467 0.53478 0.53841 0.53873 0.53981 Alpha virt. eigenvalues -- 0.54218 0.54232 0.54389 0.54409 0.54513 Alpha virt. eigenvalues -- 0.54983 0.55123 0.55141 0.55431 0.55572 Alpha virt. eigenvalues -- 0.55581 0.55606 0.55825 0.55891 0.55923 Alpha virt. eigenvalues -- 0.56320 0.56342 0.56430 0.56454 0.56581 Alpha virt. eigenvalues -- 0.56956 0.56981 0.57368 0.57673 0.57805 Alpha virt. eigenvalues -- 0.57808 0.57947 0.57970 0.58175 0.58180 Alpha virt. eigenvalues -- 0.58344 0.58759 0.58761 0.58814 0.58846 Alpha virt. eigenvalues -- 0.58918 0.58923 0.59225 0.59263 0.59278 Alpha virt. eigenvalues -- 0.59283 0.59676 0.59708 0.59900 0.59939 Alpha virt. eigenvalues -- 0.59947 0.60076 0.60444 0.60453 0.60561 Alpha virt. eigenvalues -- 0.61217 0.61241 0.61430 0.61440 0.61705 Alpha virt. eigenvalues -- 0.61836 0.61894 0.61903 0.62193 0.62201 Alpha virt. eigenvalues -- 0.62203 0.62692 0.62701 0.63017 0.63046 Alpha virt. eigenvalues -- 0.63050 0.63214 0.63573 0.63591 0.63613 Alpha virt. eigenvalues -- 0.63834 0.63836 0.64124 0.64172 0.64881 Alpha virt. eigenvalues -- 0.64906 0.65335 0.65352 0.65615 0.65959 Alpha virt. eigenvalues -- 0.65987 0.66001 0.66256 0.66290 0.66516 Alpha virt. eigenvalues -- 0.66541 0.66550 0.66707 0.66842 0.66863 Alpha virt. eigenvalues -- 0.66951 0.67154 0.67170 0.67311 0.67842 Alpha virt. eigenvalues -- 0.67888 0.67893 0.68202 0.68213 0.68476 Alpha virt. eigenvalues -- 0.68505 0.68628 0.68899 0.68951 0.68968 Alpha virt. eigenvalues -- 0.69003 0.69308 0.69560 0.69598 0.69665 Alpha virt. eigenvalues -- 0.69677 0.69723 0.70358 0.70367 0.70742 Alpha virt. eigenvalues -- 0.70796 0.70806 0.70875 0.71027 0.71073 Alpha virt. eigenvalues -- 0.71194 0.71206 0.71328 0.71610 0.72273 Alpha virt. eigenvalues -- 0.72445 0.72479 0.72535 0.73115 0.73163 Alpha virt. eigenvalues -- 0.73433 0.73490 0.73548 0.73630 0.74140 Alpha virt. eigenvalues -- 0.74497 0.74532 0.74569 0.74711 0.74727 Alpha virt. eigenvalues -- 0.75121 0.75699 0.75704 0.76023 0.76058 Alpha virt. eigenvalues -- 0.76128 0.76231 0.76628 0.76650 0.76690 Alpha virt. eigenvalues -- 0.76728 0.76759 0.77063 0.77408 0.77889 Alpha virt. eigenvalues -- 0.77912 0.78576 0.78635 0.78943 0.79403 Alpha virt. eigenvalues -- 0.79445 0.80118 0.80169 0.80298 0.80355 Alpha virt. eigenvalues -- 0.81210 0.81353 0.81404 0.81439 0.81614 Alpha virt. eigenvalues -- 0.81670 0.82863 0.82878 0.83940 0.83989 Alpha virt. eigenvalues -- 0.84580 0.85672 0.85689 0.86693 0.87855 Alpha virt. eigenvalues -- 0.87857 0.89240 0.89244 0.89889 0.89914 Alpha virt. eigenvalues -- 0.91112 0.91124 0.93026 0.93159 0.95112 Alpha virt. eigenvalues -- 0.95150 0.96720 1.02039 1.03219 1.03230 Alpha virt. eigenvalues -- 4.79701 5.63464 5.94035 5.96822 5.96970 Alpha virt. eigenvalues -- 6.03050 6.03500 6.04456 6.08676 6.14630 Alpha virt. eigenvalues -- 6.14669 6.19311 6.19716 6.20272 6.36732 Alpha virt. eigenvalues -- 6.38311 6.38404 6.48211 6.48669 6.55714 Alpha virt. eigenvalues -- 6.61437 6.61642 6.83611 6.83812 6.87499 Alpha virt. eigenvalues -- 6.88035 6.89437 6.92582 6.93612 7.07934 Alpha virt. eigenvalues -- 7.08022 7.15976 24.21562 24.27236 24.27356 Alpha virt. eigenvalues -- 24.33716 24.35687 24.43463 24.43551 24.48960 Alpha virt. eigenvalues -- 24.51331 24.57305 24.57572 24.62996 24.66823 Alpha virt. eigenvalues -- 24.66892 24.67036 24.70128 24.70225 24.71030 Alpha virt. eigenvalues -- 24.71433 24.78912 24.79174 24.81248 24.81992 Alpha virt. eigenvalues -- 24.89144 24.89251 24.89773 24.94579 24.94897 Alpha virt. eigenvalues -- 25.02049 25.06067 25.06157 25.32602 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Cd 0.587545 2 Se -0.499107 3 Se -0.499092 4 Se -0.499354 5 Cd 0.443603 6 Se -0.432834 7 Cd 0.268933 8 Cd 0.443668 9 Se -0.433000 10 Cd 0.269178 11 Cd 0.444144 12 Cd 0.444235 13 Cd 0.443601 14 Se -0.432726 15 Cd 0.268617 16 Cd 0.443979 17 Se -0.691223 18 Cd 0.649967 19 Cd 0.650210 20 Cd 0.650265 21 Se -0.515717 22 Cd 0.529374 23 Se -0.437182 24 Se -0.515818 25 Cd 0.529906 26 Se -0.436945 27 Se -0.515857 28 Se -0.515978 29 Se -0.516186 30 Cd 0.530641 31 Se -0.436732 32 Se -0.515973 33 Cd 0.716107 34 Se -0.583677 35 Cd 0.569484 36 Se -0.548248 37 Cd 0.401155 38 Se -0.584998 39 Cd 0.569180 40 Se -0.584420 41 Cd 0.569081 42 Se -0.547361 43 Cd 0.401425 44 Cd 0.569060 45 Cd 0.569395 46 Se -0.549226 47 Cd 0.401000 48 Cd 0.569635 49 Se -0.658944 50 Cd 0.491544 51 Cd 0.490351 52 Cd 0.490800 53 Se -0.441893 54 Cd 0.389594 55 Se -0.323561 56 Se -0.441852 57 Se -0.441686 58 Cd 0.388887 59 Se -0.323696 60 Se -0.441993 61 Se -0.441969 62 Cd 0.388135 63 Se -0.323782 64 Se -0.441672 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.587545 2 Se -0.499107 3 Se -0.499092 4 Se -0.499354 5 Cd 0.443603 6 Se -0.432834 7 Cd 0.268933 8 Cd 0.443668 9 Se -0.433000 10 Cd 0.269178 11 Cd 0.444144 12 Cd 0.444235 13 Cd 0.443601 14 Se -0.432726 15 Cd 0.268617 16 Cd 0.443979 17 Se -0.691223 18 Cd 0.649967 19 Cd 0.650210 20 Cd 0.650265 21 Se -0.515717 22 Cd 0.529374 23 Se -0.437182 24 Se -0.515818 25 Cd 0.529906 26 Se -0.436945 27 Se -0.515857 28 Se -0.515978 29 Se -0.516186 30 Cd 0.530641 31 Se -0.436732 32 Se -0.515973 33 Cd 0.716107 34 Se -0.583677 35 Cd 0.569484 36 Se -0.548248 37 Cd 0.401155 38 Se -0.584998 39 Cd 0.569180 40 Se -0.584420 41 Cd 0.569081 42 Se -0.547361 43 Cd 0.401425 44 Cd 0.569060 45 Cd 0.569395 46 Se -0.549226 47 Cd 0.401000 48 Cd 0.569635 49 Se -0.658944 50 Cd 0.491544 51 Cd 0.490351 52 Cd 0.490800 53 Se -0.441893 54 Cd 0.389594 55 Se -0.323561 56 Se -0.441852 57 Se -0.441686 58 Cd 0.388887 59 Se -0.323696 60 Se -0.441993 61 Se -0.441969 62 Cd 0.388135 63 Se -0.323782 64 Se -0.441672 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 84239.3435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.9827 Y= 0.0237 Z= 0.0863 Tot= 11.9830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1061.8337 YY= -1115.1969 ZZ= -1115.0231 XY= 0.0106 XZ= 0.6113 YZ= -0.1758 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.5176 YY= -17.8457 ZZ= -17.6719 XY= 0.0106 XZ= 0.6113 YZ= -0.1758 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 785.5118 YYY= -136.5947 ZZZ= -77.5184 XYY= -466.6619 XXY= 3.3326 XXZ= 33.3025 XZZ= -464.9866 YZZ= 133.6364 YYZ= 31.5972 XYZ= -1.7805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103464.8206 YYYY= -83524.3119 ZZZZ= -83520.9648 XXXY= 0.8853 XXXZ= 21.8685 YYYX= -1135.6996 YYYZ= -34.1720 ZZZX= -340.3470 ZZZY= 76.2478 XXYY= -31142.4341 XXZZ= -31118.6855 YYZZ= -27812.8320 XXYZ= -45.2839 YYXZ= 368.9117 ZZXY= 1135.1375 N-N= 1.218836084658D+04 E-N=-2.897729968664D+04 KE= 1.405885172339D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44768 LenP2D= 88916. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000743891 0.001668925 -0.000473804 2 34 0.000330839 -0.000829290 0.000442034 3 34 0.000513070 -0.000849800 0.000117859 4 34 0.000298903 -0.000974595 0.000170220 5 48 -0.000998524 0.001158909 -0.001466997 6 34 -0.000933759 -0.000627594 0.000733887 7 48 -0.000085386 0.000472363 -0.000185833 8 48 -0.001709363 0.001206224 -0.000336631 9 34 0.000277591 -0.000642592 -0.001135037 10 48 -0.000211021 0.000474629 -0.000034399 11 48 0.000321963 0.002061821 -0.000314003 12 48 -0.000139799 0.002042199 0.000443947 13 48 -0.000123972 0.001515736 -0.001497616 14 34 0.001133961 0.000214643 0.000741338 15 48 -0.000328954 0.000398659 -0.000232545 16 48 -0.001395567 0.001516752 0.000503526 17 34 0.001993644 -0.004775859 0.001160434 18 48 -0.000881367 0.004036345 -0.000539626 19 48 -0.001518722 0.003540723 -0.001920888 20 48 -0.002355058 0.003466024 -0.000601328 21 34 0.003469338 -0.005523404 -0.000908459 22 48 0.004838081 -0.011517231 0.005550829 23 34 0.001914627 -0.004581370 -0.003977601 24 34 -0.000071083 -0.006427948 0.001552081 25 48 0.006946984 -0.011449884 0.002235240 26 34 -0.002791683 -0.004404475 0.003295009 27 34 0.001424189 -0.006492939 -0.000791561 28 34 0.000649074 -0.005393455 0.003501946 29 34 0.003296012 -0.004278359 0.003491571 30 48 0.003271422 -0.012871060 0.002251024 31 34 0.004922860 -0.001094499 0.003199075 32 34 0.004554173 -0.004497644 0.001454171 33 48 0.000199678 -0.000517065 0.000170939 34 34 0.000588866 0.004676870 0.000427520 35 48 -0.003007430 -0.001393134 -0.001351504 36 34 -0.004314242 0.023000555 -0.008564199 37 48 -0.005348448 -0.002216671 0.003520784 38 34 -0.001117844 0.002988743 -0.003314704 39 48 -0.000955683 0.000860441 0.003405704 40 34 -0.003568971 0.003023986 0.000452256 41 48 0.002641254 0.000834949 -0.002266191 42 34 -0.009568871 0.023061310 -0.000403680 43 48 0.000955343 -0.002253400 -0.006328504 44 48 -0.002432775 -0.001332449 -0.002227514 45 48 -0.000017103 0.001236849 0.003465507 46 34 -0.013087787 0.019291215 -0.008494197 47 48 0.005336073 0.002232813 0.003455293 48 48 0.003128941 0.001158810 -0.001422294 49 34 0.000806596 -0.001823858 0.000484886 50 48 -0.000969180 0.000499765 -0.000624645 51 48 -0.000436561 0.001035397 0.000657709 52 48 0.000374354 0.001013960 -0.000653453 53 34 0.001077411 -0.001619256 0.001540344 54 48 -0.000168543 0.000422663 -0.001911023 55 34 0.000141269 -0.000347553 0.002518491 56 34 0.000330061 -0.001877336 0.001535129 57 34 0.001835234 -0.001579040 0.000391962 58 48 -0.001800061 0.000412001 0.000670166 59 34 0.002344850 -0.000322152 -0.000955247 60 34 0.001532918 -0.001856517 -0.000377042 61 34 0.000277427 -0.002387606 -0.000369220 62 48 0.001033324 0.001566773 0.000697532 63 34 -0.001475661 -0.001899259 -0.000945314 64 34 -0.000203018 -0.002433757 0.000386642 ------------------------------------------------------------------- Cartesian Forces: Max 0.023061310 RMS 0.004123777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019053667 RMS 0.001474468 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00898 0.00900 0.00900 0.01026 0.01032 Eigenvalues --- 0.01037 0.01120 0.01123 0.01223 0.01407 Eigenvalues --- 0.01408 0.01542 0.01580 0.01722 0.01724 Eigenvalues --- 0.01848 0.01981 0.01982 0.02014 0.02199 Eigenvalues --- 0.02200 0.02545 0.02623 0.02643 0.02661 Eigenvalues --- 0.02854 0.03056 0.03071 0.03085 0.03092 Eigenvalues --- 0.03109 0.03112 0.03254 0.03257 0.03553 Eigenvalues --- 0.03558 0.03578 0.03673 0.03874 0.03881 Eigenvalues --- 0.03884 0.03971 0.03973 0.04002 0.04076 Eigenvalues --- 0.04101 0.04106 0.04424 0.04452 0.04455 Eigenvalues --- 0.04537 0.04595 0.04797 0.04800 0.05189 Eigenvalues --- 0.05271 0.05276 0.05363 0.05503 0.05508 Eigenvalues --- 0.05521 0.05552 0.05562 0.05810 0.05908 Eigenvalues --- 0.05915 0.05971 0.06025 0.06028 0.06212 Eigenvalues --- 0.06234 0.06242 0.06260 0.06307 0.06309 Eigenvalues --- 0.06379 0.06396 0.06398 0.06510 0.06513 Eigenvalues --- 0.06525 0.06534 0.06623 0.06627 0.06630 Eigenvalues --- 0.06671 0.06674 0.06691 0.06719 0.06771 Eigenvalues --- 0.06772 0.06839 0.06844 0.06882 0.06964 Eigenvalues --- 0.06965 0.07029 0.07045 0.07046 0.07142 Eigenvalues --- 0.07220 0.07221 0.07274 0.07278 0.07280 Eigenvalues --- 0.07305 0.07309 0.07312 0.07339 0.07342 Eigenvalues --- 0.07490 0.07491 0.07521 0.07601 0.07613 Eigenvalues --- 0.07620 0.07650 0.07758 0.07781 0.07788 Eigenvalues --- 0.07834 0.07843 0.07902 0.07911 0.07915 Eigenvalues --- 0.07963 0.08127 0.08134 0.08258 0.08306 Eigenvalues --- 0.08331 0.08334 0.08551 0.08654 0.08668 Eigenvalues --- 0.08851 0.08851 0.08958 0.09048 0.09049 Eigenvalues --- 0.09072 0.09221 0.09227 0.09304 0.09405 Eigenvalues --- 0.09418 0.09477 0.09479 0.09541 0.10035 Eigenvalues --- 0.10040 0.10069 0.10149 0.10353 0.10370 Eigenvalues --- 0.10514 0.10529 0.10739 0.10793 0.10805 Eigenvalues --- 0.10968 0.10969 0.11145 0.11450 0.11457 Eigenvalues --- 0.11598 0.11601 0.11610 0.11827 0.12691 Eigenvalues --- 0.12706 0.12982 0.13141 0.13482 0.13594 Eigenvalues --- 0.13628 0.13832 0.13852 0.14369 0.14372 Eigenvalues --- 0.15281 0.15909 0.16156 0.16157 0.17455 Eigenvalues --- 0.17464 RFO step: Lambda=-2.02295921D-02 EMin= 8.98488385D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.01813819 RMS(Int)= 0.00006581 Iteration 2 RMS(Cart)= 0.00006544 RMS(Int)= 0.00003108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.23273 0.00051 0.00000 0.00324 0.00322 5.23595 R2 5.23245 0.00049 0.00000 0.00300 0.00299 5.23544 R3 5.23294 0.00045 0.00000 0.00269 0.00268 5.23562 R4 5.79720 0.00079 0.00000 0.00527 0.00536 5.80256 R5 5.09441 -0.00013 0.00000 -0.00153 -0.00158 5.09283 R6 5.09418 -0.00012 0.00000 -0.00143 -0.00147 5.09270 R7 5.09475 -0.00014 0.00000 -0.00145 -0.00151 5.09324 R8 5.09493 -0.00012 0.00000 -0.00148 -0.00154 5.09339 R9 5.09461 -0.00011 0.00000 -0.00121 -0.00127 5.09334 R10 5.09417 -0.00012 0.00000 -0.00128 -0.00133 5.09284 R11 5.22556 0.00067 0.00000 0.00583 0.00581 5.23137 R12 5.13468 -0.00136 0.00000 -0.01121 -0.01123 5.12345 R13 4.99382 -0.00098 0.00000 -0.00365 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0.52535 0.00015 0.00000 0.00250 0.00249 0.52784 D483 1.59641 -0.00009 0.00000 -0.00198 -0.00201 1.59440 D484 -3.01447 0.00020 0.00000 0.00228 0.00225 -3.01223 D485 -1.14629 -0.00012 0.00000 -0.00156 -0.00157 -1.14786 D486 0.52531 0.00016 0.00000 0.00258 0.00257 0.52788 D487 1.59678 -0.00007 0.00000 -0.00179 -0.00182 1.59496 D488 -3.01481 0.00021 0.00000 0.00235 0.00232 -3.01249 D489 1.14689 0.00020 0.00000 0.00186 0.00186 1.14875 D490 -0.52436 -0.00015 0.00000 -0.00253 -0.00252 -0.52687 D491 -1.59609 0.00014 0.00000 0.00205 0.00207 -1.59402 D492 3.01585 -0.00021 0.00000 -0.00234 -0.00231 3.01354 D493 0.73157 0.00075 0.00000 0.00087 0.00083 0.73240 D494 1.53739 0.00032 0.00000 -0.00206 -0.00209 1.53530 D495 -0.99531 -0.00052 0.00000 -0.00262 -0.00264 -0.99795 D496 2.31434 0.00101 0.00000 0.00515 0.00512 2.31945 D497 3.12016 0.00057 0.00000 0.00222 0.00219 3.12235 D498 0.58745 -0.00026 0.00000 0.00166 0.00165 0.58910 D499 -0.73107 -0.00076 0.00000 -0.00090 -0.00086 -0.73193 D500 -2.31439 -0.00100 0.00000 -0.00503 -0.00500 -2.31939 D501 0.99531 0.00051 0.00000 0.00255 0.00257 0.99788 D502 -0.58801 0.00027 0.00000 -0.00158 -0.00157 -0.58958 D503 -1.53738 -0.00035 0.00000 0.00193 0.00197 -1.53541 D504 -3.12069 -0.00059 0.00000 -0.00220 -0.00217 -3.12286 D505 -0.73082 -0.00077 0.00000 -0.00085 -0.00081 -0.73163 D506 -1.53696 -0.00034 0.00000 0.00198 0.00201 -1.53495 D507 0.99568 0.00048 0.00000 0.00266 0.00268 0.99836 D508 -2.31338 -0.00100 0.00000 -0.00504 -0.00502 -2.31840 D509 -3.11952 -0.00056 0.00000 -0.00222 -0.00219 -3.12171 D510 -0.58688 0.00026 0.00000 -0.00153 -0.00152 -0.58840 D511 0.73115 0.00076 0.00000 0.00081 0.00077 0.73192 D512 2.31486 0.00097 0.00000 0.00492 0.00489 2.31975 D513 -0.99611 -0.00047 0.00000 -0.00264 -0.00265 -0.99876 D514 0.58760 -0.00026 0.00000 0.00148 0.00147 0.58907 D515 1.53700 0.00037 0.00000 -0.00196 -0.00199 1.53500 D516 3.12071 0.00058 0.00000 0.00216 0.00213 3.12284 D517 -0.73147 -0.00079 0.00000 -0.00079 -0.00075 -0.73223 D518 -1.53713 -0.00039 0.00000 0.00189 0.00192 -1.53521 D519 0.99508 0.00043 0.00000 0.00263 0.00265 0.99773 D520 -2.31498 -0.00095 0.00000 -0.00480 -0.00478 -2.31976 D521 -3.12064 -0.00056 0.00000 -0.00213 -0.00210 -3.12274 D522 -0.58842 0.00027 0.00000 -0.00138 -0.00138 -0.58980 D523 0.73117 0.00078 0.00000 0.00084 0.00081 0.73198 D524 2.31395 0.00096 0.00000 0.00489 0.00487 2.31882 D525 -0.99483 -0.00044 0.00000 -0.00263 -0.00265 -0.99747 D526 0.58795 -0.00026 0.00000 0.00142 0.00142 0.58937 D527 1.53738 0.00036 0.00000 -0.00195 -0.00198 1.53539 D528 3.12015 0.00054 0.00000 0.00210 0.00208 3.12223 Item Value Threshold Converged? Maximum Force 0.019054 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.122424 0.001800 NO RMS Displacement 0.018131 0.001200 NO Predicted change in Energy=-1.028272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.430197 -0.037684 -0.068233 2 34 0 -6.139715 2.268732 1.293410 3 34 0 -6.098961 -2.386893 1.239254 4 34 0 -6.056142 -0.010302 -2.767028 5 48 0 -4.807864 2.265966 -3.491557 6 34 0 -6.137588 4.545822 -2.656279 7 48 0 -4.363933 6.267373 -3.585572 8 48 0 -4.770091 -2.247441 -3.544447 9 34 0 -6.058815 -4.569545 -2.763396 10 48 0 -4.256126 -6.237362 -3.734088 11 48 0 -4.803755 -4.153322 -0.331231 12 48 0 -4.875726 4.094386 -0.233805 13 48 0 -4.881007 -1.944218 3.602580 14 34 0 -6.217710 -0.107071 5.184629 15 48 0 -4.473541 -0.113860 7.167240 16 48 0 -4.915787 1.790706 3.646326 17 34 0 -2.360091 -0.011556 -0.020941 18 48 0 -1.871111 0.024266 -2.731663 19 48 0 -1.954006 2.329791 1.373490 20 48 0 -1.912007 -2.377207 1.317511 21 34 0 -2.163961 -4.696427 -0.035489 22 48 0 -1.534381 -4.587054 -2.724389 23 34 0 -1.826984 -6.893661 -4.095039 24 34 0 -2.159561 2.349355 -4.066204 25 48 0 -1.613784 4.639637 -2.616438 26 34 0 -1.946023 6.972497 -3.931222 27 34 0 -2.120997 -2.273758 -4.120355 28 34 0 -2.245339 4.674742 0.074328 29 34 0 -2.286496 2.316366 4.049172 30 48 0 -1.694796 -0.067868 5.317307 31 34 0 -2.067566 -0.102549 7.988992 32 34 0 -2.242968 -2.432610 3.992823 33 48 0 1.814967 0.006488 0.010856 34 34 0 1.203335 0.033843 -2.694251 35 48 0 2.457763 2.314877 -3.425190 36 34 0 1.149027 4.601988 -2.583709 37 48 0 2.926879 6.329677 -3.515751 38 34 0 1.118934 2.318341 1.375668 39 48 0 2.389127 4.152444 -0.151706 40 34 0 1.160104 -2.348191 1.321367 41 48 0 2.461857 -4.122706 -0.249532 42 34 0 1.228612 -4.537134 -2.691311 43 48 0 3.036128 -6.210326 -3.664645 44 48 0 2.495969 -2.207577 -3.478226 45 48 0 2.348595 1.844192 3.736250 46 34 0 1.067972 -0.062861 5.277415 47 48 0 2.815613 -0.069260 7.267454 48 48 0 2.383780 -1.909086 3.692327 49 34 0 4.876762 0.032709 0.058330 50 48 0 5.360877 0.068307 -2.650133 51 48 0 5.277242 2.371635 1.451182 52 48 0 5.319499 -2.330769 1.395531 53 34 0 5.148565 -2.222464 -4.034253 54 48 0 5.734927 -4.534970 -2.640524 55 34 0 5.481127 -6.824880 -4.000813 56 34 0 5.105327 -4.642686 0.047058 57 34 0 5.109619 2.386923 -3.980428 58 48 0 5.654881 4.676169 -2.533088 59 34 0 5.361048 6.993132 -3.838077 60 34 0 5.023548 4.709814 0.156221 61 34 0 4.981911 2.358608 4.119599 62 48 0 5.573133 -0.023358 5.388261 63 34 0 5.238190 -0.057339 8.042298 64 34 0 5.025716 -2.385554 4.063743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033259 0.0028830 0.0028827 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12144.5062983433 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44646 LenP2D= 88566. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.09413576 A.U. after 15 cycles Convg = 0.5393D-08 -V/T = 2.3061 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44646 LenP2D= 88566. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000613465 0.001477330 -0.000399330 2 34 0.000371886 -0.000858190 0.000255489 3 34 0.000388235 -0.000839034 0.000224366 4 34 0.000391679 -0.000877867 0.000257471 5 48 -0.000599163 0.000818715 -0.001062620 6 34 -0.000651059 -0.000446332 0.000527836 7 48 0.000518577 -0.000102916 -0.000176674 8 48 -0.001176470 0.000818424 -0.000147548 9 34 0.000197203 -0.000467910 -0.000790001 10 48 0.000093420 -0.000130662 0.000526312 11 48 0.000207118 0.001408265 -0.000170065 12 48 -0.000056751 0.001392310 0.000255023 13 48 -0.000157144 0.001004601 -0.001063679 14 34 0.000771045 0.000083522 0.000500826 15 48 -0.000278295 -0.000377841 -0.000181195 16 48 -0.001002585 0.001036556 0.000301325 17 34 0.001684765 -0.004184364 0.001066995 18 48 -0.001326850 0.003624213 -0.000917562 19 48 -0.001526901 0.003556183 -0.001298675 20 48 -0.001721883 0.003491591 -0.000940987 21 34 0.002273510 -0.004121777 -0.000176868 22 48 0.002879797 -0.007021078 0.002634701 23 34 0.000971579 -0.002438532 -0.001991805 24 34 0.000451195 -0.004640039 0.001240656 25 48 0.003594799 -0.006979007 0.001558443 26 34 -0.001404604 -0.002348025 0.001696871 27 34 0.001320543 -0.004603625 -0.000139814 28 34 0.000776034 -0.004008083 0.002137122 29 34 0.002251134 -0.003453884 0.002118030 30 48 0.002332777 -0.007401013 0.001501048 31 34 0.002564155 -0.000630406 0.001663435 32 34 0.002886527 -0.003557777 0.001211257 33 48 0.000227642 -0.000583011 0.000170961 34 34 0.000599081 0.004031939 0.000476297 35 48 -0.001963526 -0.001749752 -0.000985534 36 34 -0.002309183 0.016446029 -0.006392051 37 48 -0.003742608 -0.002842716 0.003076714 38 34 -0.000909217 0.002534033 -0.002891142 39 48 -0.000401084 0.000015900 0.002790512 40 34 -0.003074209 0.002613601 0.000462223 41 48 0.002344012 -0.000028474 -0.001520112 42 34 -0.006782018 0.016465396 0.000615661 43 48 0.001256506 -0.002890556 -0.004687733 44 48 -0.001657317 -0.001732632 -0.001444329 45 48 0.000165520 0.000269910 0.002845060 46 34 -0.009852280 0.013266882 -0.006347041 47 48 0.004689653 0.000672783 0.003049368 48 48 0.002628783 0.000168932 -0.001034343 49 34 0.000610578 -0.001539716 0.000402291 50 48 -0.000724194 0.000402397 -0.000465398 51 48 -0.000339572 0.000809243 0.000458152 52 48 0.000256619 0.000801277 -0.000508744 53 34 0.000947948 -0.000832490 0.001255976 54 48 -0.000090941 0.000199910 -0.001138458 55 34 -0.000170877 0.000298184 0.001623513 56 34 -0.000108892 -0.001235520 0.001277540 57 34 0.001527756 -0.000854309 0.000374237 58 48 -0.001059719 0.000201065 0.000405101 59 34 0.001407485 0.000296696 -0.000822302 60 34 0.001096513 -0.001220817 -0.000626607 61 34 0.000133756 -0.001662704 -0.000630038 62 48 0.000626034 0.000902838 0.000403917 63 34 -0.001242686 -0.000769170 -0.000809100 64 34 -0.000500371 -0.001678497 0.000395028 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465396 RMS 0.002908422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012327276 RMS 0.000993596 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-1.03D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0119D+00 Trust test= 1.11D+00 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03031819 RMS(Int)= 0.00442318 Iteration 2 RMS(Cart)= 0.00663314 RMS(Int)= 0.00018856 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00018852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.23595 0.00017 0.00644 0.00000 0.00635 5.24231 R2 5.23544 0.00017 0.00598 0.00000 0.00589 5.24134 R3 5.23562 0.00016 0.00536 0.00000 0.00528 5.24089 R4 5.80256 0.00067 0.01073 0.00000 0.01126 5.81382 R5 5.09283 -0.00021 -0.00317 0.00000 -0.00348 5.08935 R6 5.09270 -0.00023 -0.00295 0.00000 -0.00325 5.08945 R7 5.09324 -0.00023 -0.00302 0.00000 -0.00334 5.08990 R8 5.09339 -0.00025 -0.00307 0.00000 -0.00339 5.09000 R9 5.09334 -0.00024 -0.00253 0.00000 -0.00286 5.09048 R10 5.09284 -0.00024 -0.00267 0.00000 -0.00301 5.08983 R11 5.23137 0.00035 0.01162 0.00000 0.01148 5.24285 R12 5.12345 -0.00085 -0.02245 0.00000 -0.02257 5.10088 R13 4.99016 -0.00089 -0.00733 0.00000 -0.00742 4.98273 R14 5.23167 0.00037 0.01172 0.00000 0.01161 5.24328 R15 6.31069 0.00073 0.03115 0.00000 0.03132 6.34201 R16 4.80413 -0.00091 -0.02227 0.00000 -0.02242 4.78171 R17 5.23117 0.00035 0.01140 0.00000 0.01126 5.24243 R18 5.12324 -0.00083 -0.02296 0.00000 -0.02310 5.10014 R19 4.99029 -0.00090 -0.00715 0.00000 -0.00724 4.98305 R20 5.23145 0.00036 0.01145 0.00000 0.01134 5.24279 R21 6.31036 0.00080 0.03241 0.00000 0.03258 6.34294 R22 4.80368 -0.00095 -0.02312 0.00000 -0.02328 4.78039 R23 5.12354 -0.00083 -0.02271 0.00000 -0.02284 5.10071 R24 5.12346 -0.00080 -0.02227 0.00000 -0.02240 5.10105 R25 5.23177 0.00037 0.01204 0.00000 0.01191 5.24367 R26 5.12324 -0.00085 -0.02261 0.00000 -0.02273 5.10051 R27 4.99006 -0.00082 -0.00749 0.00000 -0.00758 4.98248 R28 5.23114 0.00038 0.01203 0.00000 0.01192 5.24306 R29 6.30891 0.00070 0.02909 0.00000 0.02925 6.33816 R30 4.80456 -0.00087 -0.02163 0.00000 -0.02178 4.78278 R31 5.12383 -0.00083 -0.02194 0.00000 -0.02206 5.10177 R32 5.20564 0.00103 0.02816 0.00000 0.02857 5.23421 R33 5.20662 0.00116 0.03117 0.00000 0.03163 5.23824 R34 5.20568 0.00111 0.02904 0.00000 0.02947 5.23516 R35 5.09534 0.00207 0.05025 0.00000 0.05070 5.14605 R36 5.09589 0.00212 0.05187 0.00000 0.05237 5.14826 R37 5.81032 0.00285 0.10296 0.00000 0.10272 5.91304 R38 5.09578 0.00207 0.05127 0.00000 0.05174 5.14752 R39 5.09526 0.00202 0.05054 0.00000 0.05097 5.14623 R40 5.80706 0.00279 0.10100 0.00000 0.10076 5.90782 R41 5.09626 0.00213 0.05200 0.00000 0.05250 5.14877 R42 5.09522 0.00203 0.05000 0.00000 0.05042 5.14564 R43 5.80571 0.00285 0.10224 0.00000 0.10200 5.90772 R44 5.22280 0.00114 0.02719 0.00000 0.02733 5.25013 R45 5.10042 0.00280 0.07781 0.00000 0.07781 5.17823 R46 5.22473 0.00121 0.02953 0.00000 0.02967 5.25440 R47 5.22253 0.01233 0.28319 0.00000 0.28342 5.50594 R48 5.22504 0.00130 0.03087 0.00000 0.03098 5.25603 R49 5.09921 0.00275 0.07569 0.00000 0.07569 5.17490 R50 5.22341 0.00113 0.02749 0.00000 0.02763 5.25104 R51 5.22181 0.01225 0.28122 0.00000 0.28145 5.50326 R52 5.22428 0.00119 0.02883 0.00000 0.02895 5.25323 R53 5.09808 0.00268 0.07330 0.00000 0.07331 5.17139 R54 5.22562 0.00127 0.03174 0.00000 0.03184 5.25746 R55 5.22143 0.01213 0.27908 0.00000 0.27932 5.50075 R56 5.24121 0.00038 0.01653 0.00000 0.01627 5.25748 R57 5.24100 0.00032 0.01653 0.00000 0.01626 5.25725 R58 5.24064 0.00035 0.01638 0.00000 0.01611 5.25675 R59 5.78686 -0.00089 -0.02067 0.00000 -0.02097 5.76589 R60 5.10960 0.00065 0.02998 0.00000 0.02979 5.13938 R61 5.10908 0.00066 0.02981 0.00000 0.02958 5.13866 R62 5.22733 -0.00075 0.00354 0.00000 0.00361 5.23094 R63 5.12176 -0.00149 -0.02584 0.00000 -0.02594 5.09582 R64 5.00487 0.00111 0.02210 0.00000 0.02242 5.02730 R65 5.22829 -0.00064 0.00497 0.00000 0.00498 5.23327 R66 6.30775 0.00212 0.02529 0.00000 0.02532 6.33308 R67 4.80646 -0.00076 -0.01760 0.00000 -0.01742 4.78904 R68 5.10932 0.00072 0.02983 0.00000 0.02961 5.13894 R69 5.10899 0.00071 0.02961 0.00000 0.02944 5.13842 R70 5.12170 -0.00147 -0.02579 0.00000 -0.02589 5.09581 R71 5.10967 0.00070 0.02984 0.00000 0.02960 5.13928 R72 5.10983 0.00067 0.02980 0.00000 0.02963 5.13946 R73 5.22841 -0.00065 0.00537 0.00000 0.00537 5.23378 R74 5.12192 -0.00147 -0.02596 0.00000 -0.02607 5.09585 R75 5.00477 0.00110 0.02180 0.00000 0.02213 5.02689 R76 5.22750 -0.00072 0.00405 0.00000 0.00409 5.23158 R77 6.30703 0.00217 0.02576 0.00000 0.02579 6.33282 R78 4.80626 -0.00076 -0.01795 0.00000 -0.01776 4.78850 R79 5.12170 -0.00146 -0.02603 0.00000 -0.02614 5.09556 R80 5.22742 -0.00066 0.00458 0.00000 0.00464 5.23206 R81 5.12180 -0.00151 -0.02601 0.00000 -0.02609 5.09571 R82 5.00494 0.00117 0.02226 0.00000 0.02256 5.02750 R83 5.22755 -0.00071 0.00359 0.00000 0.00367 5.23122 R84 6.30653 0.00209 0.02433 0.00000 0.02436 6.33090 R85 4.80652 -0.00076 -0.01770 0.00000 -0.01753 4.78899 R86 5.12140 -0.00151 -0.02628 0.00000 -0.02636 5.09504 R87 5.19981 0.00063 0.01649 0.00000 0.01655 5.21636 R88 5.19966 0.00071 0.01727 0.00000 0.01731 5.21698 R89 5.19937 0.00068 0.01642 0.00000 0.01647 5.21584 R90 5.07366 0.00043 0.00740 0.00000 0.00744 5.08109 R91 5.07376 0.00041 0.00709 0.00000 0.00712 5.08089 R92 5.07361 0.00041 0.00693 0.00000 0.00696 5.08057 R93 5.07343 0.00041 0.00688 0.00000 0.00690 5.08033 R94 5.07391 0.00042 0.00729 0.00000 0.00733 5.08124 R95 5.07372 0.00042 0.00700 0.00000 0.00703 5.08074 R96 5.22125 0.00101 0.02256 0.00000 0.02244 5.24369 R97 5.05603 -0.00092 -0.01097 0.00000 -0.01103 5.04500 R98 5.22026 0.00099 0.02211 0.00000 0.02200 5.24226 R99 5.22083 0.00104 0.02244 0.00000 0.02230 5.24313 R100 5.05573 -0.00091 -0.01126 0.00000 -0.01132 5.04442 R101 5.22060 0.00098 0.02187 0.00000 0.02177 5.24237 R102 5.22085 0.00101 0.02196 0.00000 0.02185 5.24270 R103 5.05559 -0.00092 -0.01168 0.00000 -0.01173 5.04386 R104 5.22125 0.00105 0.02300 0.00000 0.02287 5.24412 A1 1.99556 -0.00024 -0.00576 0.00000 -0.00595 1.98961 A2 1.99613 -0.00027 -0.00605 0.00000 -0.00624 1.98989 A3 1.81459 0.00032 0.00769 0.00000 0.00776 1.82234 A4 1.99715 -0.00028 -0.00644 0.00000 -0.00663 1.99052 A5 1.81450 0.00034 0.00781 0.00000 0.00789 1.82239 A6 1.81400 0.00036 0.00834 0.00000 0.00843 1.82243 A7 1.73687 0.00000 -0.00006 0.00000 -0.00013 1.73673 A8 1.73667 -0.00001 -0.00001 0.00000 -0.00007 1.73660 A9 1.98441 -0.00011 0.00232 0.00000 0.00217 1.98657 A10 1.73629 0.00000 -0.00004 0.00000 -0.00011 1.73619 A11 1.73702 -0.00003 -0.00023 0.00000 -0.00029 1.73674 A12 1.98385 -0.00009 0.00231 0.00000 0.00214 1.98599 A13 1.73712 -0.00003 -0.00027 0.00000 -0.00033 1.73680 A14 1.73653 -0.00001 -0.00012 0.00000 -0.00018 1.73635 A15 1.98505 -0.00011 0.00222 0.00000 0.00204 1.98708 A16 1.97355 -0.00052 -0.00399 0.00000 -0.00397 1.96958 A17 2.13571 0.00040 0.00498 0.00000 0.00487 2.14057 A18 2.10344 0.00013 -0.00027 0.00000 -0.00019 2.10325 A19 1.67910 -0.00013 0.00398 0.00000 0.00393 1.68303 A20 1.48147 0.00017 0.00114 0.00000 0.00101 1.48248 A21 1.67910 -0.00016 0.00356 0.00000 0.00353 1.68263 A22 1.70443 0.00033 -0.00159 0.00000 -0.00147 1.70297 A23 2.62093 0.00085 0.01096 0.00000 0.01107 2.63200 A24 1.97445 -0.00053 -0.00394 0.00000 -0.00391 1.97054 A25 2.13604 0.00037 0.00472 0.00000 0.00460 2.14063 A26 2.10214 0.00018 0.00014 0.00000 0.00022 2.10235 A27 1.67929 -0.00015 0.00392 0.00000 0.00388 1.68317 A28 1.48138 0.00016 0.00071 0.00000 0.00058 1.48196 A29 1.67943 -0.00017 0.00369 0.00000 0.00365 1.68308 A30 1.70432 0.00033 -0.00184 0.00000 -0.00172 1.70260 A31 2.62114 0.00085 0.01101 0.00000 0.01113 2.63226 A32 1.97425 -0.00054 -0.00408 0.00000 -0.00404 1.97021 A33 2.13603 0.00035 0.00482 0.00000 0.00470 2.14073 A34 2.10264 0.00022 0.00044 0.00000 0.00052 2.10315 A35 1.97420 -0.00054 -0.00410 0.00000 -0.00406 1.97014 A36 2.13605 0.00036 0.00476 0.00000 0.00463 2.14068 A37 2.10221 0.00020 0.00049 0.00000 0.00056 2.10277 A38 1.97345 -0.00052 -0.00399 0.00000 -0.00397 1.96949 A39 2.13688 0.00041 0.00501 0.00000 0.00490 2.14178 A40 2.10261 0.00014 -0.00020 0.00000 -0.00012 2.10249 A41 1.67944 -0.00013 0.00380 0.00000 0.00375 1.68319 A42 1.48097 0.00019 0.00157 0.00000 0.00145 1.48242 A43 1.67935 -0.00016 0.00354 0.00000 0.00350 1.68285 A44 1.70489 0.00034 -0.00123 0.00000 -0.00111 1.70378 A45 2.62138 0.00084 0.01108 0.00000 0.01119 2.63257 A46 1.97489 -0.00055 -0.00423 0.00000 -0.00419 1.97070 A47 2.13617 0.00040 0.00509 0.00000 0.00497 2.14114 A48 2.10182 0.00017 0.00000 0.00000 0.00007 2.10189 A49 1.73395 0.00007 0.00582 0.00000 0.00594 1.73989 A50 1.73391 0.00010 0.00624 0.00000 0.00636 1.74027 A51 1.73433 0.00009 0.00620 0.00000 0.00632 1.74066 A52 2.04971 -0.00005 -0.00339 0.00000 -0.00354 2.04617 A53 2.04925 -0.00004 -0.00333 0.00000 -0.00349 2.04577 A54 2.04866 -0.00005 -0.00310 0.00000 -0.00325 2.04542 A55 2.07062 -0.00024 -0.00775 0.00000 -0.00839 2.06223 A56 2.07056 -0.00023 -0.00785 0.00000 -0.00851 2.06205 A57 1.73712 -0.00010 0.00401 0.00000 0.00407 1.74119 A58 2.06015 -0.00030 -0.00816 0.00000 -0.00962 2.05053 A59 1.68133 0.00091 0.02629 0.00000 0.02634 1.70767 A60 1.67255 0.00100 0.02768 0.00000 0.02775 1.70030 A61 2.07056 -0.00022 -0.00774 0.00000 -0.00844 2.06212 A62 2.07126 -0.00022 -0.00784 0.00000 -0.00853 2.06273 A63 1.71588 0.00010 0.00689 0.00000 0.00696 1.72284 A64 2.05908 -0.00033 -0.00830 0.00000 -0.00968 2.04939 A65 1.68265 0.00091 0.02633 0.00000 0.02639 1.70904 A66 1.69370 0.00081 0.02487 0.00000 0.02492 1.71861 A67 2.07095 -0.00023 -0.00769 0.00000 -0.00838 2.06256 A68 2.07120 -0.00025 -0.00795 0.00000 -0.00861 2.06258 A69 1.72658 0.00001 0.00547 0.00000 0.00554 1.73212 A70 2.05857 -0.00030 -0.00826 0.00000 -0.00968 2.04889 A71 1.67315 0.00100 0.02777 0.00000 0.02784 1.70099 A72 1.69279 0.00081 0.02487 0.00000 0.02492 1.71771 A73 1.54422 0.00043 0.01657 0.00000 0.01683 1.56104 A74 1.67875 0.00013 0.00408 0.00000 0.00413 1.68288 A75 2.01838 -0.00022 -0.00661 0.00000 -0.00668 2.01170 A76 1.65986 -0.00039 -0.00672 0.00000 -0.00672 1.65314 A77 1.65881 -0.00042 -0.00710 0.00000 -0.00711 1.65170 A78 2.54529 0.00096 0.01510 0.00000 0.01480 2.56010 A79 2.02145 -0.00029 -0.00608 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D393 3.12570 -0.00049 -0.00617 0.00000 -0.00638 3.11932 D394 0.39278 0.00058 0.02291 0.00000 0.02276 0.41554 D395 -0.65989 -0.00051 -0.01784 0.00000 -0.01774 -0.67763 D396 3.10005 0.00074 -0.00162 0.00000 -0.00142 3.09863 D397 1.42230 -0.00124 -0.01977 0.00000 -0.01981 1.40249 D398 2.88148 0.00022 0.00802 0.00000 0.00807 2.88956 D399 0.35824 0.00147 0.02424 0.00000 0.02439 0.38263 D400 -1.31951 -0.00050 0.00610 0.00000 0.00600 -1.31350 D401 -0.32817 0.00041 0.01285 0.00000 0.01277 -0.31541 D402 -2.35027 -0.00007 0.00983 0.00000 0.00974 -2.34054 D403 2.37782 -0.00026 -0.01366 0.00000 -0.01355 2.36427 D404 0.35571 -0.00074 -0.01668 0.00000 -0.01658 0.33913 D405 -3.13036 -0.00005 -0.00098 0.00000 -0.00096 -3.13132 D406 -3.12920 -0.00007 -0.00112 0.00000 -0.00110 -3.13030 D407 -0.75149 -0.00067 -0.01238 0.00000 -0.01263 -0.76412 D408 -0.75033 -0.00068 -0.01252 0.00000 -0.01277 -0.76310 D409 0.75225 0.00065 0.01210 0.00000 0.01237 0.76462 D410 0.75341 0.00063 0.01196 0.00000 0.01222 0.76564 D411 0.64835 0.00054 0.01893 0.00000 0.01881 0.66716 D412 -2.89342 -0.00016 -0.00688 0.00000 -0.00696 -2.90038 D413 -1.42214 0.00119 0.01951 0.00000 0.01956 -1.40258 D414 1.31927 0.00048 -0.00631 0.00000 -0.00621 1.31306 D415 -3.09985 -0.00073 0.00200 0.00000 0.00179 -3.09806 D416 -0.35843 -0.00144 -0.02381 0.00000 -0.02398 -0.38241 D417 -1.04067 0.00022 0.00284 0.00000 0.00274 -1.03792 D418 1.04020 -0.00017 -0.00216 0.00000 -0.00208 1.03812 D419 0.32698 -0.00041 -0.01279 0.00000 -0.01270 0.31428 D420 2.34950 0.00006 -0.00999 0.00000 -0.00988 2.33961 D421 -2.37858 0.00025 0.01367 0.00000 0.01357 -2.36501 D422 -0.35606 0.00072 0.01647 0.00000 0.01639 -0.33968 D423 -0.67987 -0.00039 -0.01651 0.00000 -0.01642 -0.69628 D424 3.10023 0.00076 -0.00174 0.00000 -0.00152 3.09871 D425 1.42223 -0.00126 -0.02013 0.00000 -0.02019 1.40204 D426 2.86183 0.00036 0.01064 0.00000 0.01064 2.87248 D427 0.35875 0.00151 0.02541 0.00000 0.02554 0.38429 D428 -1.31925 -0.00051 0.00702 0.00000 0.00687 -1.31238 D429 -0.32763 0.00043 0.01331 0.00000 0.01323 -0.31440 D430 -2.34993 -0.00002 0.01047 0.00000 0.01037 -2.33956 D431 2.37799 -0.00031 -0.01489 0.00000 -0.01475 2.36325 D432 0.35570 -0.00076 -0.01773 0.00000 -0.01760 0.33809 D433 -3.13188 -0.00004 -0.00091 0.00000 -0.00089 -3.13277 D434 -3.13290 -0.00003 -0.00077 0.00000 -0.00076 -3.13366 D435 -0.75248 -0.00072 -0.01322 0.00000 -0.01347 -0.76595 D436 -0.75350 -0.00071 -0.01308 0.00000 -0.01334 -0.76684 D437 0.75126 0.00070 0.01290 0.00000 0.01317 0.76442 D438 0.75023 0.00071 0.01304 0.00000 0.01330 0.76353 D439 0.66888 0.00041 0.01731 0.00000 0.01721 0.68608 D440 -2.87224 -0.00032 -0.00934 0.00000 -0.00938 -2.88161 D441 -1.42206 0.00122 0.01962 0.00000 0.01971 -1.40235 D442 1.32002 0.00049 -0.00703 0.00000 -0.00688 1.31314 D443 -3.09978 -0.00075 0.00189 0.00000 0.00166 -3.09812 D444 -0.35770 -0.00148 -0.02477 0.00000 -0.02492 -0.38263 D445 1.04055 -0.00016 -0.00205 0.00000 -0.00198 1.03857 D446 -1.03974 0.00021 0.00262 0.00000 0.00253 -1.03722 D447 0.32724 -0.00043 -0.01331 0.00000 -0.01323 0.31402 D448 2.34975 0.00003 -0.01036 0.00000 -0.01025 2.33950 D449 -2.37853 0.00028 0.01434 0.00000 0.01420 -2.36433 D450 -0.35603 0.00074 0.01728 0.00000 0.01717 -0.33885 D451 -1.37059 0.00002 0.00027 0.00000 0.00033 -1.37026 D452 1.37121 0.00002 -0.00014 0.00000 -0.00021 1.37101 D453 3.07021 -0.00014 -0.00387 0.00000 -0.00372 3.06649 D454 -0.47117 -0.00013 -0.00428 0.00000 -0.00426 -0.47543 D455 0.47212 0.00013 0.00432 0.00000 0.00430 0.47642 D456 -3.06926 0.00013 0.00391 0.00000 0.00376 -3.06549 D457 -1.37053 0.00001 0.00020 0.00000 0.00026 -1.37027 D458 1.37019 0.00001 0.00007 0.00000 0.00000 1.37020 D459 0.47192 0.00013 0.00417 0.00000 0.00415 0.47606 D460 -3.07054 0.00013 0.00404 0.00000 0.00389 -3.06665 D461 3.07016 -0.00014 -0.00416 0.00000 -0.00401 3.06615 D462 -0.47230 -0.00014 -0.00429 0.00000 -0.00427 -0.47657 D463 1.36968 -0.00003 -0.00016 0.00000 -0.00022 1.36946 D464 -1.37049 -0.00003 -0.00010 0.00000 -0.00004 -1.37053 D465 -0.47285 -0.00013 -0.00407 0.00000 -0.00405 -0.47690 D466 3.07016 -0.00013 -0.00401 0.00000 -0.00387 3.06629 D467 -3.07126 0.00014 0.00422 0.00000 0.00407 -3.06719 D468 0.47175 0.00014 0.00428 0.00000 0.00426 0.47601 D469 1.14936 0.00012 0.00321 0.00000 0.00323 1.15259 D470 -0.52661 -0.00006 -0.00552 0.00000 -0.00545 -0.53206 D471 -1.59464 0.00018 0.00393 0.00000 0.00407 -1.59057 D472 3.01257 0.00000 -0.00480 0.00000 -0.00461 3.00796 D473 -1.14919 -0.00015 -0.00363 0.00000 -0.00364 -1.15283 D474 0.52574 0.00006 0.00529 0.00000 0.00523 0.53097 D475 1.59483 -0.00021 -0.00430 0.00000 -0.00444 1.59039 D476 -3.01342 0.00000 0.00462 0.00000 0.00443 -3.00899 D477 1.14936 0.00007 0.00325 0.00000 0.00328 1.15264 D478 -0.52714 -0.00005 -0.00506 0.00000 -0.00499 -0.53214 D479 -1.59392 0.00013 0.00375 0.00000 0.00391 -1.59001 D480 3.01276 0.00001 -0.00455 0.00000 -0.00437 3.00840 D481 -1.14872 -0.00011 -0.00353 0.00000 -0.00355 -1.15227 D482 0.52784 0.00005 0.00498 0.00000 0.00492 0.53277 D483 1.59440 -0.00017 -0.00402 0.00000 -0.00416 1.59024 D484 -3.01223 -0.00001 0.00450 0.00000 0.00432 -3.00791 D485 -1.14786 -0.00009 -0.00314 0.00000 -0.00317 -1.15102 D486 0.52788 0.00006 0.00514 0.00000 0.00507 0.53294 D487 1.59496 -0.00015 -0.00364 0.00000 -0.00379 1.59117 D488 -3.01249 -0.00001 0.00463 0.00000 0.00444 -3.00805 D489 1.14875 0.00015 0.00373 0.00000 0.00374 1.15249 D490 -0.52687 -0.00005 -0.00503 0.00000 -0.00497 -0.53185 D491 -1.59402 0.00021 0.00415 0.00000 0.00429 -1.58973 D492 3.01354 0.00001 -0.00461 0.00000 -0.00443 3.00911 D493 0.73240 0.00054 0.00166 0.00000 0.00144 0.73384 D494 1.53530 0.00031 -0.00418 0.00000 -0.00440 1.53090 D495 -0.99795 -0.00055 -0.00528 0.00000 -0.00537 -1.00332 D496 2.31945 0.00071 0.01023 0.00000 0.01005 2.32950 D497 3.12235 0.00049 0.00438 0.00000 0.00421 3.12655 D498 0.58910 -0.00037 0.00329 0.00000 0.00323 0.59233 D499 -0.73193 -0.00053 -0.00172 0.00000 -0.00151 -0.73344 D500 -2.31939 -0.00071 -0.01000 0.00000 -0.00982 -2.32921 D501 0.99788 0.00055 0.00514 0.00000 0.00523 1.00311 D502 -0.58958 0.00037 -0.00314 0.00000 -0.00308 -0.59266 D503 -1.53541 -0.00032 0.00393 0.00000 0.00415 -1.53126 D504 -3.12286 -0.00050 -0.00434 0.00000 -0.00416 -3.12702 D505 -0.73163 -0.00056 -0.00162 0.00000 -0.00140 -0.73303 D506 -1.53495 -0.00033 0.00402 0.00000 0.00423 -1.53071 D507 0.99836 0.00052 0.00536 0.00000 0.00546 1.00382 D508 -2.31840 -0.00071 -0.01003 0.00000 -0.00986 -2.32826 D509 -3.12171 -0.00047 -0.00438 0.00000 -0.00423 -3.12594 D510 -0.58840 0.00037 -0.00305 0.00000 -0.00300 -0.59140 D511 0.73192 0.00054 0.00154 0.00000 0.00133 0.73326 D512 2.31975 0.00068 0.00978 0.00000 0.00962 2.32937 D513 -0.99876 -0.00051 -0.00531 0.00000 -0.00541 -1.00417 D514 0.58907 -0.00037 0.00293 0.00000 0.00288 0.59195 D515 1.53500 0.00035 -0.00399 0.00000 -0.00421 1.53079 D516 3.12284 0.00049 0.00425 0.00000 0.00407 3.12691 D517 -0.73223 -0.00057 -0.00151 0.00000 -0.00129 -0.73352 D518 -1.53521 -0.00037 0.00385 0.00000 0.00407 -1.53114 D519 0.99773 0.00048 0.00530 0.00000 0.00540 1.00314 D520 -2.31976 -0.00067 -0.00956 0.00000 -0.00940 -2.32916 D521 -3.12274 -0.00047 -0.00420 0.00000 -0.00404 -3.12678 D522 -0.58980 0.00037 -0.00275 0.00000 -0.00270 -0.59250 D523 0.73198 0.00057 0.00161 0.00000 0.00139 0.73337 D524 2.31882 0.00068 0.00973 0.00000 0.00958 2.32839 D525 -0.99747 -0.00048 -0.00529 0.00000 -0.00540 -1.00287 D526 0.58937 -0.00037 0.00283 0.00000 0.00279 0.59215 D527 1.53539 0.00035 -0.00397 0.00000 -0.00418 1.53121 D528 3.12223 0.00046 0.00415 0.00000 0.00400 3.12623 Item Value Threshold Converged? Maximum Force 0.012327 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.245515 0.001800 NO RMS Displacement 0.036217 0.001200 NO Predicted change in Energy=-9.171985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.453894 0.041019 -0.045033 2 34 0 6.176550 -2.520931 0.735903 3 34 0 6.144906 2.013200 1.778657 4 34 0 6.111533 0.648433 -2.669933 5 48 0 4.870273 -1.387957 -3.922433 6 34 0 6.205786 -3.802898 -3.636534 7 48 0 4.458097 -5.265655 -4.962571 8 48 0 4.841287 3.011306 -2.910380 9 34 0 6.144804 5.076652 -1.594614 10 48 0 4.374389 6.948605 -2.155636 11 48 0 4.867363 4.109401 0.670263 12 48 0 4.923631 -3.939962 -1.179741 13 48 0 4.927520 1.035802 3.973578 14 34 0 6.268213 -1.129737 5.074792 15 48 0 4.543633 -1.589486 7.015462 16 48 0 4.955057 -2.615703 3.134323 17 34 0 2.377654 0.012208 -0.013080 18 48 0 1.878192 0.619559 -2.668940 19 48 0 1.942956 -2.603949 0.793469 20 48 0 1.909990 2.006401 1.852179 21 34 0 2.243935 4.596982 1.077019 22 48 0 1.612406 5.131797 -1.575117 23 34 0 1.977516 7.727704 -2.373033 24 34 0 2.239598 -1.339894 -4.525169 25 48 0 1.674395 -3.920969 -3.656482 26 34 0 2.069932 -5.901601 -5.505722 27 34 0 2.210279 3.198468 -3.481951 28 34 0 2.307691 -4.589905 -1.034878 29 34 0 2.339898 -3.224518 3.415210 30 48 0 1.738236 -1.197186 5.219567 31 34 0 2.165139 -1.800263 7.854510 32 34 0 2.305624 1.424911 4.482737 33 48 0 -1.865192 -0.006450 0.006412 34 34 0 -1.250659 0.605632 -2.637067 35 48 0 -2.509943 -1.440242 -3.911847 36 34 0 -1.237186 -3.880077 -3.612454 37 48 0 -2.996937 -5.359250 -4.951365 38 34 0 -1.183277 -2.586457 0.792661 39 48 0 -2.454487 -4.030174 -1.129548 40 34 0 -1.216110 1.979687 1.842743 41 48 0 -2.512882 4.100040 0.738821 42 34 0 -1.300452 5.068182 -1.555383 43 48 0 -3.084775 6.958411 -2.120576 44 48 0 -2.540201 2.985877 -2.893762 45 48 0 -2.421681 -2.698014 3.210845 46 34 0 -1.172110 -1.186641 5.165311 47 48 0 -2.906617 -1.652881 7.127974 48 48 0 -2.450327 1.007304 4.062624 49 34 0 -4.916058 -0.035684 0.038854 50 48 0 -5.400335 0.570680 -2.610199 51 48 0 -5.333334 -2.643646 0.842536 52 48 0 -5.367089 1.952983 1.898948 53 34 0 -5.181864 3.126594 -3.415934 54 48 0 -5.778417 5.058703 -1.515717 55 34 0 -5.529962 7.599775 -2.295793 56 34 0 -5.147382 4.520634 1.131514 57 34 0 -5.151285 -1.373361 -4.450777 58 48 0 -5.714420 -3.949472 -3.587852 59 34 0 -5.434139 -5.891054 -5.398196 60 34 0 -5.082316 -4.613722 -0.969631 61 34 0 -5.048582 -3.260580 3.443648 62 48 0 -5.648312 -1.239880 5.247510 63 34 0 -5.334736 -1.832473 7.831029 64 34 0 -5.083698 1.374954 4.509353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0032969 0.0028295 0.0028287 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12058.7712793951 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44461 LenP2D= 88039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.10516818 A.U. after 15 cycles Convg = 0.8050D-08 -V/T = 2.3062 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44461 LenP2D= 88039. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000433046 0.001075724 -0.000294273 2 34 0.000412018 -0.000886407 -0.000078917 3 34 0.000045262 -0.000930531 0.000413721 4 34 0.000569090 -0.000721178 0.000392492 5 48 0.000148467 0.000111442 -0.000236168 6 34 0.000011686 -0.000169489 0.000096779 7 48 0.001677350 -0.001300989 -0.000152989 8 48 -0.000077873 0.000082104 0.000206821 9 34 0.000086859 -0.000206045 -0.000030878 10 48 0.000558742 -0.001350873 0.001660475 11 48 -0.000005366 0.000129824 0.000188380 12 48 0.000172658 0.000116332 -0.000072653 13 48 -0.000154398 -0.000042087 -0.000180975 14 34 0.000132360 -0.000116767 0.000106638 15 48 -0.000297924 -0.002060096 -0.000187242 16 48 -0.000232836 -0.000035197 -0.000118577 17 34 0.001334039 -0.003113747 0.000989250 18 48 -0.002055767 0.002515190 -0.001483119 19 48 -0.001436515 0.003209908 -0.000068127 20 48 -0.000514263 0.003203328 -0.001476534 21 34 -0.000000036 -0.001391455 0.000990322 22 48 0.000689129 -0.001987574 -0.001470489 23 34 -0.000658961 0.001627914 0.001102350 24 34 0.001218913 -0.001035929 0.000714408 25 48 -0.000893267 -0.001956781 0.001050363 26 34 0.000697136 0.001574005 -0.001051591 27 34 0.001093803 -0.000974990 0.000892353 28 34 0.000836492 -0.001393082 -0.000404651 29 34 0.000376109 -0.001569169 -0.000415607 30 48 0.001796017 -0.000783097 0.000995094 31 34 -0.001533132 0.000622168 -0.001000195 32 34 -0.000163017 -0.001554960 0.000717833 33 48 0.000243524 -0.000626108 0.000154276 34 34 0.000501532 0.002924941 0.000386197 35 48 0.000007011 -0.002421637 -0.000171277 36 34 0.000116669 0.007476122 -0.003283748 37 48 -0.000677516 -0.004094630 0.002223007 38 34 -0.000620470 0.001816595 -0.002124465 39 48 0.000682319 -0.001605806 0.001605436 40 34 -0.002312589 0.001811014 0.000410774 41 48 0.001731595 -0.001655527 -0.000042277 42 34 -0.002980247 0.007476735 0.001609511 43 48 0.001724388 -0.004157329 -0.001519108 44 48 -0.000064189 -0.002406174 0.000034776 45 48 0.000591648 -0.001661433 0.001576806 46 34 -0.005215491 0.005293920 -0.003255060 47 48 0.003370324 -0.002459535 0.002206195 48 48 0.001734373 -0.001720481 -0.000154555 49 34 0.000444791 -0.001008876 0.000359305 50 48 -0.000325573 0.000177361 -0.000226544 51 48 -0.000166732 0.000353366 0.000132713 52 48 0.000062358 0.000372878 -0.000250377 53 34 0.000620831 0.000770807 0.000680819 54 48 0.000062338 -0.000258610 0.000442250 55 34 -0.000691814 0.001698403 -0.000201939 56 34 -0.000951404 0.000113579 0.000746790 57 34 0.000858605 0.000752738 0.000290484 58 48 0.000442206 -0.000262458 -0.000122876 59 34 -0.000470933 0.001634150 -0.000568893 60 34 0.000288270 0.000090096 -0.001169196 61 34 -0.000271459 -0.000073083 -0.001168713 62 48 -0.000175199 -0.000494738 -0.000140443 63 34 -0.000798265 0.001522905 -0.000555964 64 34 -0.001160630 -0.000066682 0.000301807 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476735 RMS 0.001556208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003109746 RMS 0.000474819 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Eigenvalues --- 0.00974 0.00978 0.00979 0.01003 0.01004 Eigenvalues --- 0.01006 0.01173 0.01176 0.01287 0.01398 Eigenvalues --- 0.01399 0.01559 0.01568 0.01789 0.01792 Eigenvalues --- 0.01830 0.01979 0.02001 0.02001 0.02194 Eigenvalues --- 0.02195 0.02541 0.02599 0.02688 0.02697 Eigenvalues --- 0.02792 0.03059 0.03071 0.03082 0.03110 Eigenvalues --- 0.03245 0.03247 0.03253 0.03257 0.03475 Eigenvalues --- 0.03606 0.03612 0.03632 0.03745 0.03897 Eigenvalues --- 0.03907 0.03928 0.04000 0.04002 0.04075 Eigenvalues --- 0.04113 0.04118 0.04185 0.04450 0.04543 Eigenvalues --- 0.04544 0.04601 0.04789 0.04789 0.04823 Eigenvalues --- 0.05297 0.05301 0.05343 0.05509 0.05514 Eigenvalues --- 0.05516 0.05542 0.05550 0.05671 0.05780 Eigenvalues --- 0.05917 0.05924 0.06025 0.06028 0.06050 Eigenvalues --- 0.06213 0.06220 0.06222 0.06313 0.06321 Eigenvalues --- 0.06322 0.06388 0.06390 0.06436 0.06500 Eigenvalues --- 0.06502 0.06508 0.06600 0.06606 0.06610 Eigenvalues --- 0.06613 0.06637 0.06674 0.06679 0.06728 Eigenvalues --- 0.06736 0.06736 0.06799 0.06803 0.06871 Eigenvalues --- 0.06936 0.06938 0.07003 0.07025 0.07026 Eigenvalues --- 0.07165 0.07200 0.07200 0.07268 0.07269 Eigenvalues --- 0.07303 0.07304 0.07333 0.07336 0.07349 Eigenvalues --- 0.07474 0.07475 0.07486 0.07561 0.07586 Eigenvalues --- 0.07593 0.07704 0.07704 0.07742 0.07749 Eigenvalues --- 0.07793 0.07794 0.07863 0.07865 0.07901 Eigenvalues --- 0.07988 0.08080 0.08085 0.08230 0.08267 Eigenvalues --- 0.08268 0.08295 0.08482 0.08648 0.08660 Eigenvalues --- 0.08838 0.08839 0.08885 0.08973 0.08976 Eigenvalues --- 0.09137 0.09170 0.09172 0.09357 0.09372 Eigenvalues --- 0.09383 0.09394 0.09400 0.09454 0.09943 Eigenvalues --- 0.09968 0.09979 0.10043 0.10308 0.10319 Eigenvalues --- 0.10436 0.10455 0.10610 0.10740 0.10750 Eigenvalues --- 0.10878 0.10881 0.11129 0.11456 0.11464 Eigenvalues --- 0.11550 0.11611 0.11612 0.11723 0.12650 Eigenvalues --- 0.12662 0.12767 0.13007 0.13481 0.13527 Eigenvalues --- 0.13552 0.13771 0.13789 0.14441 0.14444 Eigenvalues --- 0.14675 0.15868 0.16149 0.16151 0.17250 Eigenvalues --- 0.17262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.55500684D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30735 -0.30735 Iteration 1 RMS(Cart)= 0.01574862 RMS(Int)= 0.00016311 Iteration 2 RMS(Cart)= 0.00015356 RMS(Int)= 0.00012368 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.24231 -0.00050 0.00195 -0.01007 -0.00822 5.23408 R2 5.24134 -0.00051 0.00181 -0.01039 -0.00868 5.23265 R3 5.24089 -0.00046 0.00162 -0.00944 -0.00791 5.23298 R4 5.81382 0.00062 0.00346 0.00422 0.00785 5.82167 R5 5.08935 -0.00050 -0.00107 -0.00930 -0.01055 5.07880 R6 5.08945 -0.00052 -0.00100 -0.00971 -0.01089 5.07857 R7 5.08990 -0.00050 -0.00103 -0.00914 -0.01036 5.07954 R8 5.09000 -0.00049 -0.00104 -0.00865 -0.00988 5.08012 R9 5.09048 -0.00052 -0.00088 -0.00937 -0.01044 5.08004 R10 5.08983 -0.00051 -0.00093 -0.00894 -0.01006 5.07976 R11 5.24285 -0.00023 0.00353 -0.00647 -0.00302 5.23983 R12 5.10088 0.00022 -0.00694 0.00583 -0.00115 5.09973 R13 4.98273 -0.00068 -0.00228 -0.00711 -0.00945 4.97329 R14 5.24328 -0.00024 0.00357 -0.00713 -0.00360 5.23968 R15 6.34201 0.00029 0.00963 0.00652 0.01621 6.35822 R16 4.78171 0.00122 -0.00689 0.01677 0.00983 4.79153 R17 5.24243 -0.00025 0.00346 -0.00706 -0.00367 5.23876 R18 5.10014 0.00027 -0.00710 0.00654 -0.00061 5.09952 R19 4.98305 -0.00069 -0.00223 -0.00705 -0.00933 4.97371 R20 5.24279 -0.00023 0.00348 -0.00678 -0.00334 5.23944 R21 6.34294 0.00030 0.01001 0.00630 0.01637 6.35931 R22 4.78039 0.00126 -0.00716 0.01751 0.01030 4.79070 R23 5.10071 0.00027 -0.00702 0.00631 -0.00076 5.09995 R24 5.10105 0.00026 -0.00689 0.00596 -0.00097 5.10009 R25 5.24367 -0.00026 0.00366 -0.00720 -0.00361 5.24006 R26 5.10051 0.00026 -0.00699 0.00648 -0.00056 5.09995 R27 4.98248 -0.00068 -0.00233 -0.00766 -0.01004 4.97244 R28 5.24306 -0.00025 0.00366 -0.00735 -0.00374 5.23932 R29 6.33816 0.00027 0.00899 0.00696 0.01601 6.35418 R30 4.78278 0.00118 -0.00669 0.01610 0.00936 4.79214 R31 5.10177 0.00025 -0.00678 0.00596 -0.00086 5.10091 R32 5.23421 -0.00013 0.00878 -0.00148 0.00762 5.24183 R33 5.23824 -0.00023 0.00972 -0.00416 0.00591 5.24415 R34 5.23516 -0.00016 0.00906 -0.00255 0.00685 5.24201 R35 5.14605 -0.00058 0.01558 -0.01295 0.00289 5.14894 R36 5.14826 -0.00064 0.01609 -0.01404 0.00233 5.15059 R37 5.91304 0.00029 0.03157 0.00139 0.03292 5.94595 R38 5.14752 -0.00066 0.01590 -0.01422 0.00196 5.14948 R39 5.14623 -0.00067 0.01567 -0.01412 0.00180 5.14804 R40 5.90782 0.00027 0.03097 0.00081 0.03175 5.93957 R41 5.14877 -0.00068 0.01614 -0.01487 0.00156 5.15033 R42 5.14564 -0.00061 0.01550 -0.01318 0.00256 5.14821 R43 5.90772 0.00030 0.03135 0.00138 0.03270 5.94041 R44 5.25013 -0.00034 0.00840 -0.01085 -0.00241 5.24772 R45 5.17823 -0.00195 0.02392 -0.03510 -0.01118 5.16705 R46 5.25440 -0.00039 0.00912 -0.01197 -0.00282 5.25158 R47 5.50594 0.00311 0.08711 0.03110 0.11822 5.62416 R48 5.25603 -0.00040 0.00952 -0.01270 -0.00315 5.25288 R49 5.17490 -0.00189 0.02326 -0.03406 -0.01080 5.16410 R50 5.25104 -0.00038 0.00849 -0.01117 -0.00264 5.24840 R51 5.50326 0.00307 0.08650 0.03067 0.11720 5.62046 R52 5.25323 -0.00036 0.00890 -0.01110 -0.00217 5.25106 R53 5.17139 -0.00181 0.02253 -0.03276 -0.01023 5.16116 R54 5.25746 -0.00044 0.00979 -0.01304 -0.00323 5.25423 R55 5.50075 0.00304 0.08585 0.03050 0.11639 5.61714 R56 5.25748 -0.00079 0.00500 -0.01587 -0.01108 5.24640 R57 5.25725 -0.00084 0.00500 -0.01597 -0.01118 5.24607 R58 5.25675 -0.00082 0.00495 -0.01591 -0.01116 5.24559 R59 5.76589 -0.00084 -0.00645 -0.02302 -0.02971 5.73618 R60 5.13938 -0.00099 0.00915 -0.01456 -0.00540 5.13398 R61 5.13866 -0.00100 0.00909 -0.01490 -0.00582 5.13284 R62 5.23094 -0.00131 0.00111 -0.01471 -0.01347 5.21747 R63 5.09582 -0.00030 -0.00797 0.00447 -0.00350 5.09232 R64 5.02730 -0.00004 0.00689 -0.00709 -0.00003 5.02727 R65 5.23327 -0.00129 0.00153 -0.01519 -0.01359 5.21968 R66 6.33308 0.00179 0.00778 0.02109 0.02879 6.36187 R67 4.78904 0.00132 -0.00535 0.02029 0.01504 4.80408 R68 5.13894 -0.00096 0.00910 -0.01467 -0.00557 5.13336 R69 5.13842 -0.00096 0.00905 -0.01457 -0.00552 5.13290 R70 5.09581 -0.00032 -0.00796 0.00419 -0.00376 5.09205 R71 5.13928 -0.00098 0.00910 -0.01451 -0.00543 5.13385 R72 5.13946 -0.00098 0.00911 -0.01458 -0.00546 5.13401 R73 5.23378 -0.00133 0.00165 -0.01592 -0.01419 5.21959 R74 5.09585 -0.00029 -0.00801 0.00466 -0.00336 5.09249 R75 5.02689 -0.00003 0.00680 -0.00682 0.00015 5.02704 R76 5.23158 -0.00133 0.00126 -0.01522 -0.01386 5.21772 R77 6.33282 0.00181 0.00793 0.02118 0.02903 6.36186 R78 4.78850 0.00137 -0.00546 0.02095 0.01559 4.80410 R79 5.09556 -0.00028 -0.00804 0.00462 -0.00342 5.09213 R80 5.23206 -0.00131 0.00142 -0.01540 -0.01387 5.21818 R81 5.09571 -0.00030 -0.00802 0.00502 -0.00299 5.09272 R82 5.02750 -0.00004 0.00694 -0.00737 -0.00026 5.02724 R83 5.23122 -0.00133 0.00113 -0.01503 -0.01378 5.21744 R84 6.33090 0.00179 0.00749 0.02224 0.02965 6.36054 R85 4.78899 0.00135 -0.00539 0.02053 0.01524 4.80424 R86 5.09504 -0.00030 -0.00810 0.00499 -0.00310 5.09194 R87 5.21636 -0.00012 0.00509 -0.00737 -0.00233 5.21403 R88 5.21698 -0.00016 0.00532 -0.00898 -0.00371 5.21327 R89 5.21584 -0.00013 0.00506 -0.00804 -0.00303 5.21281 R90 5.08109 -0.00017 0.00229 -0.00590 -0.00367 5.07743 R91 5.08089 -0.00017 0.00219 -0.00579 -0.00365 5.07723 R92 5.08057 -0.00020 0.00214 -0.00601 -0.00392 5.07666 R93 5.08033 -0.00019 0.00212 -0.00575 -0.00367 5.07666 R94 5.08124 -0.00021 0.00225 -0.00652 -0.00431 5.07693 R95 5.08074 -0.00018 0.00216 -0.00583 -0.00372 5.07703 R96 5.24369 -0.00011 0.00690 -0.00830 -0.00151 5.24218 R97 5.04500 -0.00028 -0.00339 0.00162 -0.00181 5.04319 R98 5.24226 -0.00010 0.00676 -0.00764 -0.00097 5.24130 R99 5.24313 -0.00008 0.00685 -0.00809 -0.00135 5.24178 R100 5.04442 -0.00026 -0.00348 0.00195 -0.00157 5.04285 R101 5.24237 -0.00008 0.00669 -0.00715 -0.00054 5.24183 R102 5.24270 -0.00006 0.00671 -0.00718 -0.00056 5.24214 R103 5.04386 -0.00023 -0.00361 0.00243 -0.00121 5.04265 R104 5.24412 -0.00010 0.00703 -0.00856 -0.00164 5.24248 A1 1.98961 -0.00021 -0.00183 -0.00417 -0.00613 1.98348 A2 1.98989 -0.00019 -0.00192 -0.00361 -0.00565 1.98424 A3 1.82234 0.00024 0.00238 0.00486 0.00728 1.82962 A4 1.99052 -0.00020 -0.00204 -0.00386 -0.00603 1.98450 A5 1.82239 0.00026 0.00242 0.00495 0.00741 1.82980 A6 1.82243 0.00026 0.00259 0.00489 0.00752 1.82995 A7 1.73673 -0.00017 -0.00004 -0.00470 -0.00482 1.73191 A8 1.73660 -0.00016 -0.00002 -0.00483 -0.00493 1.73167 A9 1.98657 -0.00040 0.00067 -0.00650 -0.00598 1.98060 A10 1.73619 -0.00017 -0.00003 -0.00464 -0.00476 1.73143 A11 1.73674 -0.00017 -0.00009 -0.00438 -0.00454 1.73220 A12 1.98599 -0.00041 0.00066 -0.00667 -0.00616 1.97983 A13 1.73680 -0.00018 -0.00010 -0.00465 -0.00482 1.73197 A14 1.73635 -0.00018 -0.00006 -0.00470 -0.00483 1.73152 A15 1.98708 -0.00040 0.00063 -0.00635 -0.00588 1.98120 A16 1.96958 -0.00049 -0.00122 -0.00344 -0.00467 1.96491 A17 2.14057 0.00030 0.00150 0.00418 0.00562 2.14620 A18 2.10325 0.00021 -0.00006 0.00075 0.00074 2.10399 A19 1.68303 -0.00043 0.00121 -0.00306 -0.00188 1.68115 A20 1.48248 -0.00005 0.00031 -0.00382 -0.00360 1.47889 A21 1.68263 -0.00042 0.00109 -0.00312 -0.00205 1.68058 A22 1.70297 0.00061 -0.00045 0.00637 0.00596 1.70893 A23 2.63200 0.00012 0.00340 -0.00250 0.00095 2.63295 A24 1.97054 -0.00048 -0.00120 -0.00323 -0.00443 1.96611 A25 2.14063 0.00027 0.00141 0.00404 0.00540 2.14604 A26 2.10235 0.00023 0.00007 0.00075 0.00087 2.10322 A27 1.68317 -0.00044 0.00119 -0.00322 -0.00206 1.68111 A28 1.48196 -0.00006 0.00018 -0.00416 -0.00407 1.47789 A29 1.68308 -0.00044 0.00112 -0.00309 -0.00199 1.68109 A30 1.70260 0.00064 -0.00053 0.00664 0.00615 1.70875 A31 2.63226 0.00013 0.00342 -0.00246 0.00101 2.63328 A32 1.97021 -0.00049 -0.00124 -0.00323 -0.00447 1.96573 A33 2.14073 0.00025 0.00144 0.00389 0.00527 2.14600 A34 2.10315 0.00026 0.00016 0.00091 0.00111 2.10427 A35 1.97014 -0.00047 -0.00125 -0.00320 -0.00444 1.96570 A36 2.14068 0.00026 0.00142 0.00387 0.00523 2.14591 A37 2.10277 0.00024 0.00017 0.00070 0.00091 2.10368 A38 1.96949 -0.00047 -0.00122 -0.00329 -0.00451 1.96498 A39 2.14178 0.00029 0.00151 0.00406 0.00551 2.14729 A40 2.10249 0.00020 -0.00004 0.00056 0.00056 2.10305 A41 1.68319 -0.00042 0.00115 -0.00308 -0.00196 1.68123 A42 1.48242 -0.00007 0.00044 -0.00437 -0.00402 1.47841 A43 1.68285 -0.00042 0.00108 -0.00297 -0.00192 1.68093 A44 1.70378 0.00063 -0.00034 0.00659 0.00630 1.71007 A45 2.63257 0.00015 0.00344 -0.00204 0.00146 2.63403 A46 1.97070 -0.00048 -0.00129 -0.00325 -0.00454 1.96616 A47 2.14114 0.00027 0.00153 0.00414 0.00562 2.14676 A48 2.10189 0.00023 0.00002 0.00103 0.00109 2.10298 A49 1.73989 0.00019 0.00183 0.00941 0.01134 1.75123 A50 1.74027 0.00022 0.00196 0.00974 0.01180 1.75207 A51 1.74066 0.00020 0.00194 0.00967 0.01171 1.75237 A52 2.04617 -0.00011 -0.00109 -0.00527 -0.00664 2.03952 A53 2.04577 -0.00012 -0.00107 -0.00550 -0.00684 2.03893 A54 2.04542 -0.00012 -0.00100 -0.00539 -0.00667 2.03874 A55 2.06223 -0.00019 -0.00258 -0.00602 -0.00910 2.05313 A56 2.06205 -0.00017 -0.00262 -0.00581 -0.00894 2.05312 A57 1.74119 0.00007 0.00125 0.00764 0.00899 1.75018 A58 2.05053 -0.00009 -0.00296 -0.00328 -0.00714 2.04339 A59 1.70767 0.00040 0.00810 0.01137 0.01953 1.72720 A60 1.70030 0.00045 0.00853 0.01204 0.02064 1.72094 A61 2.06212 -0.00015 -0.00259 -0.00571 -0.00885 2.05327 A62 2.06273 -0.00016 -0.00262 -0.00577 -0.00893 2.05380 A63 1.72284 0.00021 0.00214 0.00991 0.01215 1.73500 A64 2.04939 -0.00015 -0.00298 -0.00395 -0.00778 2.04161 A65 1.70904 0.00041 0.00811 0.01143 0.01962 1.72866 A66 1.71861 0.00033 0.00766 0.01023 0.01795 1.73657 A67 2.06256 -0.00016 -0.00258 -0.00567 -0.00879 2.05377 A68 2.06258 -0.00018 -0.00265 -0.00589 -0.00906 2.05353 A69 1.73212 0.00014 0.00170 0.00879 0.01059 1.74271 A70 2.04889 -0.00013 -0.00298 -0.00386 -0.00771 2.04118 A71 1.70099 0.00046 0.00856 0.01210 0.02074 1.72173 A72 1.71771 0.00034 0.00766 0.01065 0.01838 1.73608 A73 1.56104 0.00034 0.00517 0.01120 0.01660 1.57764 A74 1.68288 0.00017 0.00127 0.00337 0.00465 1.68753 A75 2.01170 -0.00016 -0.00205 -0.00402 -0.00622 2.00548 A76 1.65314 -0.00035 -0.00207 -0.00438 -0.00643 1.64671 A77 1.65170 -0.00037 -0.00219 -0.00456 -0.00673 1.64497 A78 2.56010 0.00044 0.00455 0.00382 0.00819 2.56828 A79 2.01534 -0.00009 -0.00188 -0.00093 -0.00278 2.01256 A80 2.06227 -0.00007 -0.00142 -0.00199 -0.00365 2.05863 A81 1.78911 0.00012 -0.00007 0.00244 0.00247 1.79158 A82 2.01568 -0.00011 -0.00180 -0.00063 -0.00242 2.01326 A83 1.72730 0.00015 0.00806 -0.00020 0.00767 1.73497 A84 1.77668 0.00017 0.00043 0.00330 0.00383 1.78051 A85 1.56074 0.00031 0.00519 0.01083 0.01623 1.57698 A86 1.68281 0.00021 0.00143 0.00349 0.00493 1.68775 A87 2.01293 -0.00014 -0.00196 -0.00400 -0.00614 2.00679 A88 1.65261 -0.00037 -0.00225 -0.00420 -0.00644 1.64617 A89 1.65256 -0.00034 -0.00200 -0.00463 -0.00660 1.64595 A90 2.56954 0.00036 0.00411 0.00301 0.00695 2.57649 A91 2.01631 -0.00013 -0.00184 -0.00098 -0.00283 2.01349 A92 2.06207 -0.00006 -0.00143 -0.00183 -0.00349 2.05858 A93 1.76691 0.00023 0.00081 0.00431 0.00520 1.77211 A94 2.01537 -0.00008 -0.00175 -0.00073 -0.00246 2.01290 A95 1.73632 0.00008 0.00750 -0.00083 0.00650 1.74282 A96 1.78951 0.00012 -0.00004 0.00205 0.00212 1.79163 A97 1.56078 0.00033 0.00526 0.01079 0.01627 1.57705 A98 1.68363 0.00020 0.00136 0.00351 0.00488 1.68852 A99 2.01233 -0.00014 -0.00205 -0.00387 -0.00609 2.00625 A100 1.56103 0.00034 0.00517 0.01128 0.01667 1.57771 A101 1.68330 0.00018 0.00122 0.00357 0.00481 1.68811 A102 2.01222 -0.00016 -0.00206 -0.00405 -0.00626 2.00596 A103 1.56044 0.00033 0.00508 0.01095 0.01626 1.57669 A104 1.68376 0.00019 0.00131 0.00330 0.00462 1.68838 A105 2.01213 -0.00015 -0.00203 -0.00386 -0.00604 2.00608 A106 1.65210 -0.00034 -0.00207 -0.00449 -0.00655 1.64555 A107 1.65235 -0.00038 -0.00221 -0.00454 -0.00674 1.64561 A108 2.58052 0.00029 0.00367 0.00226 0.00577 2.58629 A109 2.01583 -0.00008 -0.00181 -0.00061 -0.00241 2.01342 A110 2.06155 -0.00008 -0.00142 -0.00220 -0.00384 2.05771 A111 1.77924 0.00019 0.00035 0.00312 0.00357 1.78281 A112 2.01628 -0.00013 -0.00172 -0.00111 -0.00284 2.01344 A113 1.74641 0.00002 0.00693 -0.00133 0.00544 1.75185 A114 1.76762 0.00025 0.00085 0.00431 0.00525 1.77286 A115 1.56048 0.00032 0.00516 0.01105 0.01642 1.57690 A116 1.68323 0.00022 0.00137 0.00381 0.00519 1.68842 A117 2.01251 -0.00015 -0.00199 -0.00397 -0.00614 2.00638 A118 2.00250 0.00005 0.00068 -0.00021 0.00046 2.00296 A119 2.00271 0.00003 0.00048 -0.00055 -0.00009 2.00262 A120 1.80603 -0.00004 -0.00078 0.00050 -0.00026 1.80577 A121 2.00246 0.00005 0.00082 -0.00033 0.00048 2.00294 A122 1.80616 -0.00008 -0.00094 0.00042 -0.00050 1.80566 A123 1.80609 -0.00005 -0.00092 0.00053 -0.00037 1.80572 A124 1.80445 0.00007 -0.00026 0.00236 0.00213 1.80658 A125 2.05057 -0.00015 -0.00058 -0.00535 -0.00604 2.04453 A126 2.05934 -0.00020 -0.00092 -0.00607 -0.00710 2.05224 A127 1.74934 0.00019 0.00247 0.00840 0.01089 1.76023 A128 1.74926 0.00020 0.00259 0.00820 0.01082 1.76008 A129 1.97648 0.00005 -0.00152 -0.00056 -0.00220 1.97428 A130 1.98172 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-0.00005 0.00299 0.01027 0.01319 -2.32735 D403 2.36427 -0.00018 -0.00416 -0.01406 -0.01812 2.34614 D404 0.33913 -0.00051 -0.00510 -0.01761 -0.02260 0.31653 D405 -3.13132 -0.00004 -0.00029 -0.00123 -0.00150 -3.13283 D406 -3.13030 -0.00003 -0.00034 -0.00084 -0.00117 -3.13147 D407 -0.76412 -0.00045 -0.00388 -0.00993 -0.01402 -0.77814 D408 -0.76310 -0.00044 -0.00393 -0.00953 -0.01369 -0.77679 D409 0.76462 0.00043 0.00380 0.00971 0.01374 0.77836 D410 0.76564 0.00044 0.00376 0.01010 0.01408 0.77972 D411 0.66716 0.00039 0.00578 0.01891 0.02464 0.69180 D412 -2.90038 -0.00007 -0.00214 -0.00578 -0.00789 -2.90827 D413 -1.40258 0.00068 0.00601 0.01196 0.01803 -1.38456 D414 1.31306 0.00021 -0.00191 -0.01273 -0.01450 1.29856 D415 -3.09806 -0.00058 0.00055 0.00206 0.00235 -3.09570 D416 -0.38241 -0.00105 -0.00737 -0.02263 -0.03017 -0.41258 D417 -1.03792 0.00009 0.00084 -0.00006 0.00073 -1.03720 D418 1.03812 -0.00005 -0.00064 -0.00023 -0.00085 1.03727 D419 0.31428 -0.00029 -0.00390 -0.01310 -0.01693 0.29735 D420 2.33961 0.00006 -0.00304 -0.00961 -0.01257 2.32704 D421 -2.36501 0.00015 0.00417 0.01361 0.01769 -2.34732 D422 -0.33968 0.00050 0.00504 0.01710 0.02205 -0.31763 D423 -0.69628 -0.00028 -0.00505 -0.01663 -0.02163 -0.71791 D424 3.09871 0.00059 -0.00047 -0.00186 -0.00206 3.09665 D425 1.40204 -0.00073 -0.00621 -0.01187 -0.01811 1.38393 D426 2.87248 0.00020 0.00327 0.00835 0.01156 2.88404 D427 0.38429 0.00108 0.00785 0.02312 0.03112 0.41541 D428 -1.31238 -0.00024 0.00211 0.01311 0.01507 -1.29731 D429 -0.31440 0.00029 0.00407 0.01342 0.01743 -0.29698 D430 -2.33956 -0.00003 0.00319 0.00977 0.01288 -2.32667 D431 2.36325 -0.00018 -0.00453 -0.01373 -0.01815 2.34509 D432 0.33809 -0.00051 -0.00541 -0.01739 -0.02269 0.31540 D433 -3.13277 -0.00003 -0.00027 -0.00099 -0.00125 -3.13402 D434 -3.13366 -0.00005 -0.00023 -0.00248 -0.00270 -3.13636 D435 -0.76595 -0.00046 -0.00414 -0.01006 -0.01442 -0.78036 D436 -0.76684 -0.00048 -0.00410 -0.01155 -0.01587 -0.78271 D437 0.76442 0.00047 0.00405 0.00997 0.01425 0.77867 D438 0.76353 0.00045 0.00409 0.00848 0.01280 0.77633 D439 0.68608 0.00031 0.00529 0.01844 0.02367 0.70975 D440 -2.88161 -0.00018 -0.00288 -0.00789 -0.01073 -2.89234 D441 -1.40235 0.00072 0.00606 0.01257 0.01868 -1.38367 D442 1.31314 0.00022 -0.00211 -0.01376 -0.01572 1.29742 D443 -3.09812 -0.00059 0.00051 0.00265 0.00289 -3.09523 D444 -0.38263 -0.00108 -0.00766 -0.02368 -0.03150 -0.41413 D445 1.03857 -0.00005 -0.00061 0.00014 -0.00044 1.03813 D446 -1.03722 0.00006 0.00078 0.00032 0.00106 -1.03616 D447 0.31402 -0.00030 -0.00407 -0.01387 -0.01787 0.29615 D448 2.33950 0.00002 -0.00315 -0.01038 -0.01344 2.32606 D449 -2.36433 0.00019 0.00436 0.01473 0.01898 -2.34535 D450 -0.33885 0.00051 0.00528 0.01823 0.02341 -0.31545 D451 -1.37026 0.00008 0.00010 0.00278 0.00292 -1.36733 D452 1.37101 -0.00006 -0.00006 -0.00273 -0.00284 1.36817 D453 3.06649 -0.00002 -0.00114 -0.00144 -0.00248 3.06401 D454 -0.47543 -0.00017 -0.00131 -0.00695 -0.00824 -0.48367 D455 0.47642 0.00016 0.00132 0.00686 0.00815 0.48458 D456 -3.06549 0.00002 0.00116 0.00135 0.00239 -3.06310 D457 -1.37027 0.00010 0.00008 0.00314 0.00326 -1.36702 D458 1.37020 -0.00006 0.00000 -0.00274 -0.00278 1.36741 D459 0.47606 0.00018 0.00127 0.00719 0.00844 0.48450 D460 -3.06665 0.00002 0.00120 0.00131 0.00240 -3.06425 D461 3.06615 -0.00001 -0.00123 -0.00118 -0.00231 3.06384 D462 -0.47657 -0.00016 -0.00131 -0.00706 -0.00835 -0.48491 D463 1.36946 -0.00011 -0.00007 -0.00309 -0.00319 1.36626 D464 -1.37053 0.00006 -0.00001 0.00307 0.00310 -1.36743 D465 -0.47690 -0.00017 -0.00124 -0.00703 -0.00824 -0.48514 D466 3.06629 -0.00001 -0.00119 -0.00087 -0.00194 3.06435 D467 -3.06719 0.00001 0.00125 0.00126 0.00241 -3.06478 D468 0.47601 0.00017 0.00131 0.00742 0.00871 0.48471 D469 1.15259 0.00004 0.00099 0.00269 0.00369 1.15628 D470 -0.53206 0.00009 -0.00168 -0.00001 -0.00166 -0.53372 D471 -1.59057 0.00023 0.00125 0.00827 0.00961 -1.58096 D472 3.00796 0.00028 -0.00142 0.00557 0.00427 3.01223 D473 -1.15283 -0.00006 -0.00112 -0.00307 -0.00418 -1.15702 D474 0.53097 -0.00010 0.00161 -0.00026 0.00133 0.53230 D475 1.59039 -0.00025 -0.00136 -0.00865 -0.01009 1.58030 D476 -3.00899 -0.00029 0.00136 -0.00584 -0.00458 -3.01357 D477 1.15264 0.00000 0.00101 0.00277 0.00379 1.15643 D478 -0.53214 0.00008 -0.00154 -0.00024 -0.00175 -0.53388 D479 -1.59001 0.00020 0.00120 0.00874 0.01004 -1.57997 D480 3.00840 0.00028 -0.00134 0.00573 0.00450 3.01290 D481 -1.15227 -0.00003 -0.00109 -0.00288 -0.00398 -1.15625 D482 0.53277 -0.00010 0.00151 -0.00027 0.00121 0.53398 D483 1.59024 -0.00022 -0.00128 -0.00884 -0.01021 1.58002 D484 -3.00791 -0.00030 0.00133 -0.00624 -0.00502 -3.01293 D485 -1.15102 -0.00001 -0.00097 -0.00285 -0.00384 -1.15486 D486 0.53294 -0.00008 0.00156 0.00029 0.00182 0.53477 D487 1.59117 -0.00021 -0.00117 -0.00900 -0.01027 1.58090 D488 -3.00805 -0.00028 0.00136 -0.00586 -0.00461 -3.01266 D489 1.15249 0.00004 0.00115 0.00284 0.00399 1.15648 D490 -0.53185 0.00009 -0.00153 -0.00036 -0.00187 -0.53372 D491 -1.58973 0.00024 0.00132 0.00898 0.01038 -1.57935 D492 3.00911 0.00029 -0.00136 0.00578 0.00452 3.01363 D493 0.73384 0.00018 0.00044 -0.00648 -0.00617 0.72768 D494 1.53090 0.00038 -0.00135 -0.00342 -0.00489 1.52601 D495 -1.00332 -0.00055 -0.00165 -0.01330 -0.01495 -1.01827 D496 2.32950 0.00018 0.00309 -0.00190 0.00107 2.33057 D497 3.12655 0.00038 0.00129 0.00115 0.00235 3.12891 D498 0.59233 -0.00055 0.00099 -0.00872 -0.00771 0.58462 D499 -0.73344 -0.00018 -0.00046 0.00682 0.00649 -0.72695 D500 -2.32921 -0.00018 -0.00302 0.00170 -0.00121 -2.33041 D501 1.00311 0.00055 0.00161 0.01369 0.01530 1.01841 D502 -0.59266 0.00055 -0.00095 0.00857 0.00760 -0.58505 D503 -1.53126 -0.00040 0.00128 0.00373 0.00513 -1.52612 D504 -3.12702 -0.00040 -0.00128 -0.00139 -0.00257 -3.12959 D505 -0.73303 -0.00020 -0.00043 0.00679 0.00650 -0.72653 D506 -1.53071 -0.00039 0.00130 0.00354 0.00495 -1.52577 D507 1.00382 0.00054 0.00168 0.01370 0.01539 1.01921 D508 -2.32826 -0.00017 -0.00303 0.00221 -0.00071 -2.32897 D509 -3.12594 -0.00037 -0.00130 -0.00104 -0.00226 -3.12820 D510 -0.59140 0.00056 -0.00092 0.00913 0.00818 -0.58323 D511 0.73326 0.00019 0.00041 -0.00670 -0.00642 0.72683 D512 2.32937 0.00018 0.00296 -0.00161 0.00124 2.33062 D513 -1.00417 -0.00054 -0.00166 -0.01395 -0.01561 -1.01978 D514 0.59195 -0.00055 0.00088 -0.00885 -0.00795 0.58400 D515 1.53079 0.00040 -0.00129 -0.00397 -0.00540 1.52540 D516 3.12691 0.00039 0.00125 0.00113 0.00227 3.12918 D517 -0.73352 -0.00020 -0.00040 0.00666 0.00640 -0.72712 D518 -1.53114 -0.00040 0.00125 0.00408 0.00546 -1.52569 D519 1.00314 0.00052 0.00166 0.01379 0.01545 1.01859 D520 -2.32916 -0.00016 -0.00289 0.00213 -0.00066 -2.32982 D521 -3.12678 -0.00036 -0.00124 -0.00046 -0.00160 -3.12838 D522 -0.59250 0.00056 -0.00083 0.00925 0.00840 -0.58410 D523 0.73337 0.00020 0.00043 -0.00725 -0.00696 0.72640 D524 2.32839 0.00017 0.00294 -0.00210 0.00074 2.32914 D525 -1.00287 -0.00052 -0.00166 -0.01415 -0.01583 -1.01870 D526 0.59215 -0.00055 0.00086 -0.00901 -0.00812 0.58404 D527 1.53121 0.00040 -0.00129 -0.00413 -0.00554 1.52567 D528 3.12623 0.00037 0.00123 0.00102 0.00217 3.12840 Item Value Threshold Converged? Maximum Force 0.003110 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.079522 0.001800 NO RMS Displacement 0.015754 0.001200 NO Predicted change in Energy=-2.217299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.469995 0.031119 -0.039200 2 34 0 6.205630 -2.455670 0.933568 3 34 0 6.179508 2.128433 1.623700 4 34 0 6.152461 0.434253 -2.692511 5 48 0 4.904829 -1.681462 -3.785121 6 34 0 6.241355 -4.065042 -3.315376 7 48 0 4.496454 -5.619215 -4.526149 8 48 0 4.880918 2.764702 -3.114460 9 34 0 6.190539 4.919307 -1.962140 10 48 0 4.426251 6.741069 -2.666250 11 48 0 4.901868 4.128654 0.361967 12 48 0 4.949022 -4.010311 -0.862857 13 48 0 4.950820 1.328032 3.876822 14 34 0 6.290685 -0.743923 5.142073 15 48 0 4.564050 -1.050650 7.103809 16 48 0 4.973214 -2.366155 3.320110 17 34 0 2.389510 0.009116 -0.010937 18 48 0 1.864093 0.412328 -2.704565 19 48 0 1.916546 -2.535009 0.991474 20 48 0 1.888989 2.138894 1.694443 21 34 0 2.280061 4.655803 0.724791 22 48 0 1.642666 4.987778 -1.957580 23 34 0 2.026198 7.507721 -2.947078 24 34 0 2.277123 -1.680359 -4.399870 25 48 0 1.694839 -4.182918 -3.339258 26 34 0 2.103887 -6.293383 -5.026383 27 34 0 2.252698 2.916758 -3.707346 28 34 0 2.333424 -4.648914 -0.676809 29 34 0 2.358401 -2.950855 3.647265 30 48 0 1.745074 -0.794384 5.288869 31 34 0 2.179742 -1.193400 7.955540 32 34 0 2.330026 1.758642 4.355792 33 48 0 -1.900474 -0.005194 0.005218 34 34 0 -1.282169 0.401932 -2.670534 35 48 0 -2.526996 -1.725696 -3.812697 36 34 0 -1.278675 -4.133750 -3.297046 37 48 0 -3.001006 -5.734061 -4.541981 38 34 0 -1.226460 -2.513380 0.985756 39 48 0 -2.480354 -4.120243 -0.810043 40 34 0 -1.254391 2.110637 1.681871 41 48 0 -2.530708 4.159623 0.435593 42 34 0 -1.332694 4.922319 -1.933410 43 48 0 -3.077312 6.795600 -2.657134 44 48 0 -2.552811 2.757007 -3.136074 45 48 0 -2.454468 -2.462714 3.407999 46 34 0 -1.226719 -0.786029 5.226341 47 48 0 -2.927862 -1.103332 7.246893 48 48 0 -2.478745 1.335757 3.980026 49 34 0 -4.935713 -0.027872 0.033659 50 48 0 -5.422548 0.374589 -2.652212 51 48 0 -5.367496 -2.563036 1.032238 52 48 0 -5.396545 2.095513 1.733130 53 34 0 -5.196123 2.859241 -3.649430 54 48 0 -5.784002 4.938476 -1.909748 55 34 0 -5.533596 7.411787 -2.880431 56 34 0 -5.168806 4.594229 0.772741 57 34 0 -5.170170 -1.703121 -4.336873 58 48 0 -5.728449 -4.209772 -3.288465 59 34 0 -5.450226 -6.283528 -4.944769 60 34 0 -5.112788 -4.664186 -0.622242 61 34 0 -5.086391 -2.978823 3.671390 62 48 0 -5.675639 -0.828956 5.322466 63 34 0 -5.369823 -1.221270 7.944150 64 34 0 -5.115979 1.718933 4.378417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033018 0.0028133 0.0028126 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12040.1161055115 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44440 LenP2D= 87951. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.10849829 A.U. after 11 cycles Convg = 0.7701D-08 -V/T = 2.3061 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44440 LenP2D= 87951. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000477164 0.001134896 -0.000297121 2 34 0.000520300 -0.001287811 0.000089943 3 34 0.000377525 -0.001217283 0.000399420 4 34 0.000625677 -0.001144090 0.000439544 5 48 -0.000036002 0.000370448 -0.000329397 6 34 0.000183865 -0.000521693 0.000145895 7 48 0.000727960 -0.000317685 -0.000152123 8 48 -0.000338107 0.000306413 0.000070456 9 34 0.000235511 -0.000546048 0.000101699 10 48 0.000140080 -0.000330891 0.000771543 11 48 0.000019694 0.000463845 0.000097673 12 48 0.000044315 0.000448652 -0.000040777 13 48 -0.000205238 0.000275335 -0.000350534 14 34 0.000248531 -0.000530104 0.000159823 15 48 -0.000279682 -0.000706328 -0.000168976 16 48 -0.000357613 0.000338250 0.000005222 17 34 0.001060285 -0.002631153 0.000729180 18 48 -0.001741806 0.002040681 -0.001182293 19 48 -0.001173686 0.002625445 0.000025112 20 48 -0.000290149 0.002587418 -0.001208824 21 34 -0.000268268 -0.000751620 0.000800866 22 48 0.000058471 -0.000406843 -0.001653422 23 34 -0.000461054 0.001108365 0.001135559 24 34 0.001031132 -0.000392633 0.000393778 25 48 -0.001387504 -0.000342467 0.000569600 26 34 0.000779580 0.001083750 -0.000870677 27 34 0.000731096 -0.000362249 0.000816608 28 34 0.000686224 -0.000721817 -0.000532836 29 34 0.000121348 -0.000955653 -0.000556374 30 48 0.001008897 0.000622310 0.000500263 31 34 -0.001280028 0.000244217 -0.000818043 32 34 -0.000500275 -0.000969538 0.000403269 33 48 -0.000021695 -0.000029829 -0.000010193 34 34 0.000573054 0.001199383 0.000474898 35 48 0.000206896 -0.001510200 0.000151970 36 34 0.000709174 0.003722044 -0.001809213 37 48 -0.001136170 -0.002512965 0.001694992 38 34 -0.000155389 0.000482120 -0.001123093 39 48 0.000361843 -0.001230156 0.000770344 40 34 -0.001107261 0.000550636 0.000392593 41 48 0.000916802 -0.001231728 0.000039309 42 34 -0.001418362 0.003689732 0.001504069 43 48 0.001053967 -0.002518111 -0.001742184 44 48 0.000209007 -0.001563956 0.000025255 45 48 0.000560663 -0.001108504 0.000826344 46 34 -0.002960590 0.002172355 -0.001808227 47 48 0.002584833 -0.000982724 0.001694671 48 48 0.000951477 -0.001181797 0.000135815 49 34 0.000243134 -0.000641558 0.000168150 50 48 -0.000212232 0.000103427 -0.000126450 51 48 -0.000107138 0.000231800 0.000114288 52 48 0.000115651 0.000198948 -0.000145261 53 34 0.000185353 0.000752715 0.000312471 54 48 0.000194007 -0.000461060 0.000542376 55 34 -0.000249633 0.000571513 0.000188862 56 34 -0.000684881 0.000373669 0.000317852 57 34 0.000361364 0.000725934 0.000055018 58 48 0.000570418 -0.000427630 -0.000079952 59 34 0.000021104 0.000563204 -0.000286115 60 34 0.000035652 0.000365381 -0.000708367 61 34 -0.000272835 0.000273902 -0.000740481 62 48 -0.000094345 -0.000747267 -0.000078463 63 34 -0.000429246 0.000391450 -0.000296868 64 34 -0.000808537 0.000265150 0.000051532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003722044 RMS 0.000963938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001646258 RMS 0.000322110 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.33D-03 DEPred=-2.22D-03 R= 1.50D+00 SS= 1.41D+00 RLast= 4.13D-01 DXNew= 8.4853D-01 1.2389D+00 Trust test= 1.50D+00 RLast= 4.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00970 0.00973 0.00977 0.00992 0.01064 Eigenvalues --- 0.01066 0.01067 0.01228 0.01232 0.01350 Eigenvalues --- 0.01392 0.01394 0.01558 0.01723 0.01847 Eigenvalues --- 0.01850 0.01923 0.02025 0.02026 0.02190 Eigenvalues --- 0.02191 0.02420 0.02651 0.02744 0.02747 Eigenvalues --- 0.02793 0.03067 0.03080 0.03085 0.03143 Eigenvalues --- 0.03250 0.03252 0.03341 0.03343 0.03519 Eigenvalues --- 0.03650 0.03656 0.03675 0.03891 0.03907 Eigenvalues --- 0.03916 0.03956 0.04008 0.04010 0.04095 Eigenvalues --- 0.04124 0.04128 0.04271 0.04457 0.04591 Eigenvalues --- 0.04592 0.04603 0.04780 0.04781 0.04849 Eigenvalues --- 0.05298 0.05302 0.05360 0.05507 0.05516 Eigenvalues --- 0.05520 0.05528 0.05535 0.05774 0.05793 Eigenvalues --- 0.05928 0.05935 0.06016 0.06019 0.06052 Eigenvalues --- 0.06204 0.06207 0.06214 0.06315 0.06328 Eigenvalues --- 0.06328 0.06362 0.06386 0.06389 0.06494 Eigenvalues --- 0.06496 0.06509 0.06568 0.06590 0.06602 Eigenvalues --- 0.06605 0.06609 0.06673 0.06678 0.06716 Eigenvalues --- 0.06717 0.06759 0.06785 0.06789 0.06863 Eigenvalues --- 0.06917 0.06920 0.06968 0.07015 0.07015 Eigenvalues --- 0.07159 0.07188 0.07188 0.07229 0.07264 Eigenvalues --- 0.07265 0.07303 0.07304 0.07329 0.07331 Eigenvalues --- 0.07456 0.07469 0.07470 0.07541 0.07550 Eigenvalues --- 0.07574 0.07580 0.07677 0.07683 0.07686 Eigenvalues --- 0.07783 0.07785 0.07842 0.07843 0.07873 Eigenvalues --- 0.07933 0.08049 0.08053 0.08168 0.08231 Eigenvalues --- 0.08233 0.08236 0.08483 0.08637 0.08647 Eigenvalues --- 0.08823 0.08823 0.08836 0.08907 0.08912 Eigenvalues --- 0.09034 0.09108 0.09110 0.09302 0.09319 Eigenvalues --- 0.09329 0.09368 0.09370 0.09399 0.09862 Eigenvalues --- 0.09884 0.09964 0.09984 0.10264 0.10271 Eigenvalues --- 0.10404 0.10422 0.10477 0.10712 0.10720 Eigenvalues --- 0.10821 0.10825 0.11096 0.11464 0.11472 Eigenvalues --- 0.11497 0.11646 0.11649 0.11668 0.12169 Eigenvalues --- 0.12617 0.12625 0.13026 0.13473 0.13494 Eigenvalues --- 0.13514 0.13722 0.13738 0.14238 0.14472 Eigenvalues --- 0.14475 0.15904 0.16180 0.16184 0.17072 Eigenvalues --- 0.17085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.97268392D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.48872 -1.67938 0.19066 Iteration 1 RMS(Cart)= 0.02023171 RMS(Int)= 0.00042453 Iteration 2 RMS(Cart)= 0.00042090 RMS(Int)= 0.00031100 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00031100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23408 -0.00019 -0.01345 0.00693 -0.00684 5.22724 R2 5.23265 -0.00014 -0.01405 0.00895 -0.00540 5.22726 R3 5.23298 -0.00016 -0.01278 0.00689 -0.00616 5.22683 R4 5.82167 0.00039 0.00953 -0.00401 0.00534 5.82700 R5 5.07880 -0.00006 -0.01504 0.00678 -0.00853 5.07027 R6 5.07857 -0.00004 -0.01559 0.00817 -0.00767 5.07090 R7 5.07954 -0.00011 -0.01478 0.00550 -0.00958 5.06996 R8 5.08012 -0.00010 -0.01406 0.00482 -0.00951 5.07061 R9 5.08004 -0.00009 -0.01500 0.00640 -0.00890 5.07114 R10 5.07976 -0.00009 -0.01441 0.00617 -0.00855 5.07122 R11 5.23983 0.00003 -0.00668 0.00516 -0.00163 5.23820 R12 5.09973 0.00020 0.00259 -0.00094 0.00164 5.10137 R13 4.97329 -0.00010 -0.01265 0.00706 -0.00567 4.96762 R14 5.23968 0.00005 -0.00758 0.00584 -0.00178 5.23790 R15 6.35822 -0.00008 0.01817 -0.00630 0.01191 6.37013 R16 4.79153 0.00064 0.01891 -0.00550 0.01340 4.80493 R17 5.23876 0.00006 -0.00761 0.00747 -0.00024 5.23852 R18 5.09952 0.00023 0.00349 -0.00037 0.00310 5.10263 R19 4.97371 -0.00012 -0.01251 0.00669 -0.00591 4.96780 R20 5.23944 0.00008 -0.00714 0.00659 -0.00061 5.23883 R21 6.35931 -0.00008 0.01817 -0.00695 0.01126 6.37057 R22 4.79070 0.00065 0.01978 -0.00607 0.01370 4.80440 R23 5.09995 0.00022 0.00323 -0.00100 0.00222 5.10217 R24 5.10009 0.00022 0.00283 -0.00059 0.00222 5.10230 R25 5.24006 0.00005 -0.00764 0.00705 -0.00069 5.23937 R26 5.09995 0.00020 0.00351 -0.00171 0.00180 5.10175 R27 4.97244 -0.00008 -0.01350 0.00731 -0.00625 4.96619 R28 5.23932 0.00006 -0.00784 0.00684 -0.00106 5.23826 R29 6.35418 -0.00007 0.01826 -0.00585 0.01246 6.36664 R30 4.79214 0.00064 0.01808 -0.00513 0.01295 4.80509 R31 5.10091 0.00020 0.00292 -0.00067 0.00224 5.10316 R32 5.24183 -0.00016 0.00589 0.00277 0.00960 5.25142 R33 5.24415 -0.00015 0.00276 0.00535 0.00910 5.25325 R34 5.24201 -0.00013 0.00458 0.00480 0.01033 5.25234 R35 5.14894 -0.00070 -0.00537 -0.00521 -0.01012 5.13882 R36 5.15059 -0.00070 -0.00652 -0.00392 -0.00994 5.14065 R37 5.94595 -0.00046 0.02942 -0.01909 0.01042 5.95638 R38 5.14948 -0.00072 -0.00695 -0.00398 -0.01043 5.13905 R39 5.14804 -0.00069 -0.00704 -0.00288 -0.00946 5.13857 R40 5.93957 -0.00045 0.02806 -0.01809 0.01009 5.94966 R41 5.15033 -0.00070 -0.00769 -0.00313 -0.01031 5.14001 R42 5.14821 -0.00070 -0.00580 -0.00464 -0.01001 5.13820 R43 5.94041 -0.00043 0.02923 -0.01779 0.01154 5.95195 R44 5.24772 -0.00032 -0.00880 -0.00015 -0.00899 5.23873 R45 5.16705 -0.00165 -0.03148 -0.00733 -0.03884 5.12822 R46 5.25158 -0.00030 -0.00985 0.00103 -0.00887 5.24272 R47 5.62416 0.00055 0.12196 -0.00720 0.11460 5.73876 R48 5.25288 -0.00032 -0.01059 0.00101 -0.00964 5.24324 R49 5.16410 -0.00158 -0.03051 -0.00644 -0.03697 5.12713 R50 5.24840 -0.00029 -0.00920 0.00203 -0.00722 5.24118 R51 5.62046 0.00053 0.12082 -0.00744 0.11326 5.73372 R52 5.25106 -0.00034 -0.00875 -0.00055 -0.00933 5.24173 R53 5.16116 -0.00151 -0.02920 -0.00608 -0.03530 5.12586 R54 5.25423 -0.00034 -0.01087 0.00102 -0.00991 5.24433 R55 5.61714 0.00051 0.12002 -0.00776 0.11219 5.72933 R56 5.24640 -0.00062 -0.01959 -0.00325 -0.02345 5.22295 R57 5.24607 -0.00062 -0.01974 -0.00170 -0.02201 5.22406 R58 5.24559 -0.00058 -0.01969 -0.00113 -0.02141 5.22419 R59 5.73618 -0.00061 -0.04023 -0.00775 -0.04856 5.68763 R60 5.13398 -0.00066 -0.01371 0.00141 -0.01210 5.12188 R61 5.13284 -0.00063 -0.01430 0.00306 -0.01105 5.12179 R62 5.21747 -0.00094 -0.02074 -0.00342 -0.02381 5.19366 R63 5.09232 -0.00012 -0.00026 0.00227 0.00208 5.09440 R64 5.02727 0.00016 -0.00431 0.00366 -0.00027 5.02700 R65 5.21968 -0.00096 -0.02118 -0.00513 -0.02610 5.19358 R66 6.36187 0.00141 0.03803 0.01603 0.05374 6.41561 R67 4.80408 0.00029 0.02571 -0.01514 0.01079 4.81487 R68 5.13336 -0.00062 -0.01394 0.00218 -0.01161 5.12176 R69 5.13290 -0.00059 -0.01383 0.00286 -0.01080 5.12210 R70 5.09205 -0.00014 -0.00067 0.00266 0.00208 5.09413 R71 5.13385 -0.00066 -0.01372 0.00129 -0.01225 5.12159 R72 5.13401 -0.00064 -0.01377 0.00178 -0.01178 5.12223 R73 5.21959 -0.00092 -0.02215 -0.00185 -0.02377 5.19582 R74 5.09249 -0.00013 -0.00003 0.00217 0.00222 5.09471 R75 5.02704 0.00015 -0.00399 0.00309 -0.00053 5.02652 R76 5.21772 -0.00093 -0.02142 -0.00205 -0.02315 5.19457 R77 6.36186 0.00142 0.03831 0.01529 0.05326 6.41512 R78 4.80410 0.00027 0.02660 -0.01621 0.01061 4.81471 R79 5.09213 -0.00011 -0.00011 0.00298 0.00294 5.09508 R80 5.21818 -0.00093 -0.02154 -0.00266 -0.02394 5.19424 R81 5.09272 -0.00014 0.00053 0.00238 0.00302 5.09574 R82 5.02724 0.00017 -0.00469 0.00385 -0.00046 5.02678 R83 5.21744 -0.00092 -0.02121 -0.00229 -0.02313 5.19431 R84 6.36054 0.00141 0.03949 0.01553 0.05469 6.41523 R85 4.80424 0.00029 0.02603 -0.01518 0.01107 4.81530 R86 5.09194 -0.00015 0.00042 0.00157 0.00210 5.09404 R87 5.21403 0.00002 -0.00662 0.00289 -0.00397 5.21006 R88 5.21327 0.00006 -0.00882 0.00496 -0.00411 5.20916 R89 5.21281 0.00006 -0.00764 0.00383 -0.00407 5.20875 R90 5.07743 0.00002 -0.00688 0.00468 -0.00243 5.07500 R91 5.07723 0.00001 -0.00680 0.00440 -0.00264 5.07459 R92 5.07666 0.00001 -0.00716 0.00524 -0.00211 5.07455 R93 5.07666 0.00001 -0.00679 0.00508 -0.00189 5.07477 R94 5.07693 0.00000 -0.00782 0.00488 -0.00315 5.07377 R95 5.07703 -0.00001 -0.00687 0.00425 -0.00284 5.07419 R96 5.24218 -0.00008 -0.00653 0.00194 -0.00483 5.23735 R97 5.04319 -0.00014 -0.00059 0.00209 0.00143 5.04462 R98 5.24130 -0.00011 -0.00563 0.00105 -0.00475 5.23654 R99 5.24178 -0.00006 -0.00627 0.00211 -0.00443 5.23735 R100 5.04285 -0.00009 -0.00018 0.00321 0.00296 5.04581 R101 5.24183 -0.00008 -0.00496 0.00191 -0.00319 5.23863 R102 5.24214 -0.00009 -0.00499 0.00084 -0.00433 5.23781 R103 5.04265 -0.00011 0.00044 0.00229 0.00265 5.04531 R104 5.24248 -0.00007 -0.00681 0.00204 -0.00503 5.23745 A1 1.98348 -0.00016 -0.00798 -0.00189 -0.01017 1.97332 A2 1.98424 -0.00016 -0.00723 -0.00286 -0.01038 1.97386 A3 1.82962 0.00019 0.00935 0.00266 0.01207 1.84169 A4 1.98450 -0.00013 -0.00771 -0.00151 -0.00950 1.97499 A5 1.82980 0.00019 0.00953 0.00254 0.01213 1.84193 A6 1.82995 0.00019 0.00959 0.00251 0.01217 1.84212 A7 1.73191 -0.00018 -0.00715 -0.00399 -0.01146 1.72045 A8 1.73167 -0.00017 -0.00732 -0.00342 -0.01105 1.72062 A9 1.98060 -0.00051 -0.00931 -0.00784 -0.01761 1.96299 A10 1.73143 -0.00019 -0.00706 -0.00429 -0.01166 1.71977 A11 1.73220 -0.00019 -0.00670 -0.00472 -0.01170 1.72050 A12 1.97983 -0.00049 -0.00958 -0.00695 -0.01702 1.96281 A13 1.73197 -0.00019 -0.00711 -0.00463 -0.01203 1.71995 A14 1.73152 -0.00019 -0.00716 -0.00418 -0.01163 1.71989 A15 1.98120 -0.00051 -0.00915 -0.00769 -0.01736 1.96383 A16 1.96491 -0.00037 -0.00619 -0.00204 -0.00835 1.95656 A17 2.14620 0.00032 0.00744 0.00504 0.01249 2.15868 A18 2.10399 0.00007 0.00113 -0.00084 0.00032 2.10431 A19 1.68115 -0.00031 -0.00355 -0.00090 -0.00447 1.67668 A20 1.47889 -0.00006 -0.00555 -0.00317 -0.00895 1.46994 A21 1.68058 -0.00030 -0.00373 -0.00128 -0.00501 1.67557 A22 1.70893 0.00044 0.00915 0.00245 0.01165 1.72058 A23 2.63295 0.00009 -0.00070 0.00220 0.00160 2.63455 A24 1.96611 -0.00038 -0.00586 -0.00238 -0.00832 1.95779 A25 2.14604 0.00029 0.00717 0.00424 0.01140 2.15744 A26 2.10322 0.00010 0.00125 -0.00095 0.00035 2.10357 A27 1.68111 -0.00033 -0.00380 -0.00147 -0.00529 1.67582 A28 1.47789 -0.00005 -0.00618 -0.00146 -0.00786 1.47002 A29 1.68109 -0.00032 -0.00366 -0.00149 -0.00516 1.67593 A30 1.70875 0.00045 0.00948 0.00234 0.01187 1.72062 A31 2.63328 0.00009 -0.00061 0.00201 0.00151 2.63478 A32 1.96573 -0.00037 -0.00589 -0.00237 -0.00833 1.95740 A33 2.14600 0.00029 0.00696 0.00470 0.01163 2.15763 A34 2.10427 0.00009 0.00156 -0.00127 0.00034 2.10460 A35 1.96570 -0.00036 -0.00583 -0.00212 -0.00801 1.95769 A36 2.14591 0.00029 0.00690 0.00455 0.01143 2.15734 A37 2.10368 0.00009 0.00125 -0.00087 0.00041 2.10409 A38 1.96498 -0.00036 -0.00596 -0.00223 -0.00828 1.95669 A39 2.14729 0.00030 0.00727 0.00458 0.01187 2.15916 A40 2.10305 0.00008 0.00086 -0.00059 0.00031 2.10335 A41 1.68123 -0.00031 -0.00363 -0.00132 -0.00497 1.67627 A42 1.47841 -0.00006 -0.00625 -0.00173 -0.00821 1.47020 A43 1.68093 -0.00031 -0.00353 -0.00170 -0.00524 1.67569 A44 1.71007 0.00044 0.00958 0.00218 0.01182 1.72189 A45 2.63403 0.00010 0.00003 0.00192 0.00206 2.63609 A46 1.96616 -0.00037 -0.00596 -0.00277 -0.00880 1.95736 A47 2.14676 0.00029 0.00742 0.00429 0.01170 2.15846 A48 2.10298 0.00009 0.00160 -0.00119 0.00043 2.10341 A49 1.75123 0.00021 0.01575 0.00766 0.02371 1.77494 A50 1.75207 0.00021 0.01635 0.00729 0.02398 1.77605 A51 1.75237 0.00020 0.01623 0.00685 0.02340 1.77577 A52 2.03952 -0.00013 -0.00921 -0.00457 -0.01504 2.02448 A53 2.03893 -0.00011 -0.00952 -0.00393 -0.01469 2.02424 A54 2.03874 -0.00013 -0.00931 -0.00449 -0.01507 2.02367 A55 2.05313 -0.00013 -0.01194 -0.00303 -0.01632 2.03681 A56 2.05312 -0.00014 -0.01168 -0.00352 -0.01656 2.03656 A57 1.75018 0.00011 0.01261 0.00627 0.01929 1.76947 A58 2.04339 -0.00003 -0.00879 -0.00240 -0.01310 2.03028 A59 1.72720 0.00019 0.02405 0.00486 0.02914 1.75634 A60 1.72094 0.00024 0.02544 0.00551 0.03118 1.75212 A61 2.05327 -0.00011 -0.01157 -0.00323 -0.01628 2.03699 A62 2.05380 -0.00012 -0.01166 -0.00320 -0.01629 2.03752 A63 1.73500 0.00022 0.01677 0.00753 0.02475 1.75975 A64 2.04161 -0.00007 -0.00974 -0.00245 -0.01399 2.02762 A65 1.72866 0.00019 0.02417 0.00449 0.02891 1.75756 A66 1.73657 0.00015 0.02198 0.00440 0.02659 1.76316 A67 2.05377 -0.00013 -0.01149 -0.00353 -0.01645 2.03733 A68 2.05353 -0.00014 -0.01184 -0.00344 -0.01662 2.03691 A69 1.74271 0.00016 0.01471 0.00690 0.02205 1.76475 A70 2.04118 -0.00002 -0.00964 -0.00148 -0.01297 2.02821 A71 1.72173 0.00024 0.02557 0.00518 0.03099 1.75272 A72 1.73608 0.00014 0.02261 0.00355 0.02637 1.76245 A73 1.57764 0.00019 0.02150 0.00465 0.02673 1.60437 A74 1.68753 0.00019 0.00614 0.00212 0.00829 1.69582 A75 2.00548 -0.00007 -0.00799 -0.00112 -0.00966 1.99582 A76 1.64671 -0.00020 -0.00829 -0.00040 -0.00862 1.63809 A77 1.64497 -0.00020 -0.00866 0.00013 -0.00848 1.63649 A78 2.56828 0.00017 0.00936 -0.00091 0.00810 2.57638 A79 2.01256 -0.00002 -0.00297 0.00075 -0.00207 2.01049 A80 2.05863 -0.00010 -0.00455 -0.00213 -0.00714 2.05149 A81 1.79158 0.00011 0.00372 0.00030 0.00418 1.79576 A82 2.01326 -0.00003 -0.00249 0.00053 -0.00183 2.01143 A83 1.73497 -0.00003 0.00642 -0.00082 0.00533 1.74030 A84 1.78051 0.00016 0.00543 0.00187 0.00747 1.78798 A85 1.57698 0.00018 0.02095 0.00466 0.02614 1.60312 A86 1.68775 0.00020 0.00646 0.00176 0.00825 1.69600 A87 2.00679 -0.00005 -0.00793 -0.00086 -0.00940 1.99738 A88 1.64617 -0.00022 -0.00819 -0.00029 -0.00844 1.63772 A89 1.64595 -0.00019 -0.00859 -0.00053 -0.00905 1.63690 A90 2.57649 0.00011 0.00779 -0.00140 0.00605 2.58254 A91 2.01349 -0.00005 -0.00306 0.00037 -0.00257 2.01092 A92 2.05858 -0.00012 -0.00431 -0.00294 -0.00773 2.05085 A93 1.77211 0.00020 0.00724 0.00242 0.00984 1.78195 A94 2.01290 0.00000 -0.00258 0.00114 -0.00129 2.01161 A95 1.74282 -0.00008 0.00502 -0.00132 0.00344 1.74627 A96 1.79163 0.00013 0.00317 0.00112 0.00445 1.79608 A97 1.57705 0.00020 0.02096 0.00548 0.02698 1.60403 A98 1.68852 0.00018 0.00643 0.00171 0.00815 1.69667 A99 2.00625 -0.00006 -0.00779 -0.00117 -0.00956 1.99669 A100 1.57771 0.00020 0.02161 0.00493 0.02712 1.60483 A101 1.68811 0.00018 0.00640 0.00174 0.00818 1.69630 A102 2.00596 -0.00007 -0.00804 -0.00134 -0.00994 1.99602 A103 1.57669 0.00020 0.02105 0.00541 0.02701 1.60370 A104 1.68838 0.00019 0.00606 0.00233 0.00844 1.69682 A105 2.00608 -0.00007 -0.00774 -0.00134 -0.00964 1.99645 A106 1.64555 -0.00020 -0.00846 -0.00036 -0.00877 1.63678 A107 1.64561 -0.00021 -0.00867 0.00003 -0.00860 1.63700 A108 2.58629 0.00005 0.00631 -0.00226 0.00376 2.59005 A109 2.01342 -0.00003 -0.00246 0.00018 -0.00215 2.01127 A110 2.05771 -0.00011 -0.00484 -0.00233 -0.00764 2.05007 A111 1.78281 0.00017 0.00509 0.00130 0.00654 1.78935 A112 2.01344 -0.00003 -0.00316 0.00121 -0.00183 2.01161 A113 1.75185 -0.00014 0.00379 -0.00217 0.00140 1.75325 A114 1.77286 0.00021 0.00728 0.00229 0.00974 1.78260 A115 1.57690 0.00019 0.02125 0.00481 0.02659 1.60349 A116 1.68842 0.00020 0.00688 0.00160 0.00853 1.69695 A117 2.00638 -0.00005 -0.00790 -0.00058 -0.00910 1.99728 A118 2.00296 -0.00001 0.00026 -0.00205 -0.00183 2.00113 A119 2.00262 -0.00001 -0.00043 -0.00147 -0.00195 2.00067 A120 1.80577 0.00002 0.00009 0.00212 0.00226 1.80804 A121 2.00294 0.00000 0.00020 -0.00134 -0.00117 2.00177 A122 1.80566 0.00000 -0.00016 0.00218 0.00207 1.80774 A123 1.80572 0.00001 0.00001 0.00219 0.00226 1.80799 A124 1.80658 0.00011 0.00334 0.00342 0.00673 1.81331 A125 2.04453 -0.00012 -0.00864 -0.00150 -0.01048 2.03405 A126 2.05224 -0.00018 -0.01000 -0.00258 -0.01291 2.03932 A127 1.76023 0.00011 0.01468 0.00098 0.01577 1.77599 A128 1.76008 0.00012 0.01449 0.00213 0.01675 1.77683 A129 1.97428 0.00008 -0.00233 -0.00028 -0.00313 1.97115 A130 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0.02388 0.00388 0.02763 -0.27011 D402 -2.32735 -0.00009 0.01778 0.00089 0.01860 -2.30875 D403 2.34614 -0.00006 -0.02440 -0.00294 -0.02705 2.31909 D404 0.31653 -0.00032 -0.03049 -0.00594 -0.03608 0.28045 D405 -3.13283 -0.00003 -0.00206 -0.00099 -0.00298 -3.13580 D406 -3.13147 -0.00003 -0.00153 -0.00249 -0.00396 -3.13544 D407 -0.77814 -0.00030 -0.01847 -0.00349 -0.02256 -0.80070 D408 -0.77679 -0.00030 -0.01794 -0.00499 -0.02354 -0.80033 D409 0.77836 0.00029 0.01810 0.00323 0.02198 0.80034 D410 0.77972 0.00029 0.01863 0.00172 0.02099 0.80071 D411 0.69180 0.00026 0.03309 0.00724 0.04023 0.73202 D412 -2.90827 0.00000 -0.01042 -0.00056 -0.01077 -2.91904 D413 -1.38456 0.00045 0.02310 0.00417 0.02738 -1.35718 D414 1.29856 0.00019 -0.02040 -0.00363 -0.02362 1.27494 D415 -3.09570 -0.00050 0.00316 -0.00211 0.00023 -3.09548 D416 -0.41258 -0.00076 -0.04034 -0.00990 -0.05077 -0.46336 D417 -1.03720 -0.00001 0.00056 -0.00074 -0.00030 -1.03750 D418 1.03727 0.00003 -0.00086 0.00150 0.00068 1.03795 D419 0.29735 -0.00018 -0.02278 -0.00480 -0.02742 0.26993 D420 2.32704 0.00009 -0.01683 -0.00198 -0.01872 2.30832 D421 -2.34732 0.00005 0.02375 0.00380 0.02731 -2.32001 D422 -0.31763 0.00032 0.02970 0.00662 0.03601 -0.28162 D423 -0.71791 -0.00016 -0.02906 -0.00460 -0.03354 -0.75144 D424 3.09665 0.00052 -0.00278 0.00305 0.00111 3.09776 D425 1.38393 -0.00047 -0.02312 -0.00367 -0.02683 1.35710 D426 2.88404 0.00010 0.01518 0.00267 0.01762 2.90166 D427 0.41541 0.00078 0.04146 0.01032 0.05226 0.46767 D428 -1.29731 -0.00021 0.02113 0.00360 0.02433 -1.27298 D429 -0.29698 0.00017 0.02342 0.00456 0.02786 -0.26912 D430 -2.32667 -0.00007 0.01720 0.00161 0.01876 -2.30792 D431 2.34509 -0.00007 -0.02421 -0.00358 -0.02751 2.31759 D432 0.31540 -0.00032 -0.03043 -0.00654 -0.03661 0.27879 D433 -3.13402 -0.00003 -0.00169 -0.00124 -0.00289 -3.13691 D434 -3.13636 -0.00003 -0.00387 -0.00131 -0.00511 -3.14148 D435 -0.78036 -0.00032 -0.01889 -0.00366 -0.02316 -0.80353 D436 -0.78271 -0.00032 -0.02108 -0.00373 -0.02539 -0.80810 D437 0.77867 0.00030 0.01870 0.00268 0.02201 0.80068 D438 0.77633 0.00030 0.01652 0.00261 0.01978 0.79611 D439 0.70975 0.00017 0.03195 0.00435 0.03613 0.74588 D440 -2.89234 -0.00007 -0.01418 -0.00068 -0.01470 -2.90704 D441 -1.38367 0.00044 0.02404 0.00229 0.02642 -1.35726 D442 1.29742 0.00019 -0.02209 -0.00274 -0.02442 1.27300 D443 -3.09523 -0.00052 0.00399 -0.00392 -0.00078 -3.09601 D444 -0.41413 -0.00077 -0.04215 -0.00895 -0.05161 -0.46574 D445 1.03813 0.00004 -0.00027 0.00138 0.00117 1.03930 D446 -1.03616 -0.00001 0.00110 -0.00078 0.00022 -1.03593 D447 0.29615 -0.00017 -0.02408 -0.00311 -0.02702 0.26913 D448 2.32606 0.00009 -0.01805 0.00009 -0.01785 2.30820 D449 -2.34535 0.00006 0.02555 0.00241 0.02769 -2.31766 D450 -0.31545 0.00032 0.03157 0.00561 0.03686 -0.27859 D451 -1.36733 0.00009 0.00429 0.00147 0.00587 -1.36147 D452 1.36817 -0.00007 -0.00418 -0.00143 -0.00571 1.36246 D453 3.06401 0.00005 -0.00298 0.00128 -0.00146 3.06255 D454 -0.48367 -0.00011 -0.01146 -0.00162 -0.01303 -0.49670 D455 0.48458 0.00011 0.01132 0.00086 0.01212 0.49670 D456 -3.06310 -0.00006 0.00284 -0.00204 0.00054 -3.06256 D457 -1.36702 0.00010 0.00480 0.00116 0.00605 -1.36097 D458 1.36741 -0.00008 -0.00414 -0.00169 -0.00594 1.36147 D459 0.48450 0.00012 0.01177 0.00144 0.01315 0.49766 D460 -3.06425 -0.00005 0.00283 -0.00141 0.00117 -3.06308 D461 3.06384 0.00007 -0.00267 0.00198 -0.00045 3.06339 D462 -0.48491 -0.00011 -0.01161 -0.00087 -0.01244 -0.49735 D463 1.36626 -0.00009 -0.00471 -0.00017 -0.00498 1.36129 D464 -1.36743 0.00006 0.00463 0.00049 0.00523 -1.36220 D465 -0.48514 -0.00011 -0.01150 -0.00014 -0.01157 -0.49671 D466 3.06435 0.00004 -0.00216 0.00053 -0.00136 3.06299 D467 -3.06478 -0.00005 0.00281 -0.00050 0.00208 -3.06270 D468 0.48471 0.00010 0.01215 0.00017 0.01228 0.49700 D469 1.15628 -0.00002 0.00487 0.00071 0.00555 1.16183 D470 -0.53372 0.00019 -0.00143 0.00368 0.00232 -0.53140 D471 -1.58096 0.00018 0.01353 0.00378 0.01749 -1.56346 D472 3.01223 0.00039 0.00723 0.00676 0.01426 3.02649 D473 -1.15702 0.00001 -0.00553 0.00053 -0.00495 -1.16197 D474 0.53230 -0.00018 0.00098 -0.00284 -0.00192 0.53038 D475 1.58030 -0.00019 -0.01418 -0.00254 -0.01688 1.56342 D476 -3.01357 -0.00039 -0.00767 -0.00591 -0.01385 -3.02742 D477 1.15643 -0.00005 0.00502 0.00001 0.00504 1.16147 D478 -0.53388 0.00017 -0.00165 0.00330 0.00173 -0.53215 D479 -1.57997 0.00016 0.01421 0.00306 0.01750 -1.56247 D480 3.01290 0.00038 0.00754 0.00634 0.01419 3.02709 D481 -1.15625 0.00003 -0.00524 -0.00060 -0.00583 -1.16209 D482 0.53398 -0.00019 0.00086 -0.00357 -0.00278 0.53120 D483 1.58002 -0.00017 -0.01441 -0.00364 -0.01826 1.56176 D484 -3.01293 -0.00040 -0.00830 -0.00661 -0.01521 -3.02814 D485 -1.15486 0.00002 -0.00511 -0.00162 -0.00673 -1.16159 D486 0.53477 -0.00019 0.00175 -0.00499 -0.00333 0.53144 D487 1.58090 -0.00017 -0.01456 -0.00260 -0.01739 1.56352 D488 -3.01266 -0.00038 -0.00771 -0.00598 -0.01398 -3.02664 D489 1.15648 0.00000 0.00522 0.00116 0.00635 1.16283 D490 -0.53372 0.00020 -0.00184 0.00491 0.00314 -0.53058 D491 -1.57935 0.00019 0.01463 0.00217 0.01699 -1.56237 D492 3.01363 0.00039 0.00758 0.00593 0.01378 3.02741 D493 0.72768 0.00019 -0.00945 -0.00071 -0.01042 0.71726 D494 1.52601 0.00023 -0.00644 -0.00383 -0.01045 1.51557 D495 -1.01827 -0.00054 -0.02123 -0.00998 -0.03107 -1.04934 D496 2.33057 0.00013 -0.00032 -0.00027 -0.00086 2.32971 D497 3.12891 0.00017 0.00270 -0.00339 -0.00089 3.12801 D498 0.58462 -0.00060 -0.01209 -0.00955 -0.02151 0.56311 D499 -0.72695 -0.00020 0.00995 0.00006 0.01027 -0.71668 D500 -2.33041 -0.00014 0.00008 0.00059 0.00094 -2.32947 D501 1.01841 0.00054 0.02179 0.00962 0.03128 1.04969 D502 -0.58505 0.00060 0.01191 0.01016 0.02196 -0.56310 D503 -1.52612 -0.00024 0.00685 0.00368 0.01076 -1.51536 D504 -3.12959 -0.00018 -0.00303 0.00422 0.00144 -3.12815 D505 -0.72653 -0.00020 0.00995 -0.00028 0.00995 -0.71658 D506 -1.52577 -0.00024 0.00656 0.00320 0.00994 -1.51583 D507 1.01921 0.00052 0.02187 0.00827 0.03001 1.04922 D508 -2.32897 -0.00012 0.00083 -0.00001 0.00110 -2.32786 D509 -3.12820 -0.00016 -0.00256 0.00346 0.00109 -3.12711 D510 -0.58323 0.00060 0.01275 0.00853 0.02116 -0.56207 D511 0.72683 0.00020 -0.00981 0.00006 -0.01001 0.71682 D512 2.33062 0.00013 0.00002 -0.00022 -0.00047 2.33014 D513 -1.01978 -0.00052 -0.02221 -0.00852 -0.03061 -1.05039 D514 0.58400 -0.00060 -0.01238 -0.00880 -0.02107 0.56293 D515 1.52540 0.00024 -0.00723 -0.00352 -0.01101 1.51439 D516 3.12918 0.00017 0.00261 -0.00380 -0.00147 3.12771 D517 -0.72712 -0.00021 0.00977 0.00036 0.01039 -0.71673 D518 -1.52569 -0.00026 0.00735 0.00354 0.01114 -1.51455 D519 1.01859 0.00052 0.02198 0.00999 0.03184 1.05043 D520 -2.32982 -0.00013 0.00081 -0.00005 0.00102 -2.32879 D521 -3.12838 -0.00017 -0.00161 0.00313 0.00177 -3.12661 D522 -0.58410 0.00061 0.01302 0.00958 0.02247 -0.56163 D523 0.72640 0.00020 -0.01063 -0.00009 -0.01102 0.71539 D524 2.32914 0.00012 -0.00072 -0.00077 -0.00176 2.32737 D525 -1.01870 -0.00053 -0.02253 -0.00952 -0.03194 -1.05063 D526 0.58404 -0.00061 -0.01262 -0.01019 -0.02268 0.56135 D527 1.52567 0.00024 -0.00745 -0.00326 -0.01091 1.51476 D528 3.12840 0.00016 0.00247 -0.00394 -0.00166 3.12674 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.099313 0.001800 NO RMS Displacement 0.020354 0.001200 NO Predicted change in Energy=-1.770560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.494671 0.020099 -0.027631 2 34 0 6.252776 -2.438972 0.987140 3 34 0 6.235999 2.136094 1.592419 4 34 0 6.217510 0.371156 -2.674244 5 48 0 4.941724 -1.745384 -3.720176 6 34 0 6.276503 -4.121767 -3.215406 7 48 0 4.519520 -5.682817 -4.392888 8 48 0 4.929103 2.679366 -3.136562 9 34 0 6.245947 4.852639 -2.028699 10 48 0 4.476473 6.651852 -2.765338 11 48 0 4.943080 4.099472 0.299552 12 48 0 4.972857 -4.009451 -0.771915 13 48 0 4.974133 1.382565 3.837352 14 34 0 6.310843 -0.661261 5.150002 15 48 0 4.566395 -0.926692 7.097514 16 48 0 4.989006 -2.303883 3.350461 17 34 0 2.411250 0.005770 -0.008020 18 48 0 1.829081 0.359795 -2.702128 19 48 0 1.862998 -2.511458 1.036409 20 48 0 1.846046 2.161205 1.653246 21 34 0 2.320556 4.641708 0.643185 22 48 0 1.672604 4.927727 -2.037028 23 34 0 2.067713 7.408968 -3.062547 24 34 0 2.315532 -1.751818 -4.345084 25 48 0 1.704159 -4.225463 -3.247024 26 34 0 2.115525 -6.350128 -4.883424 27 34 0 2.301454 2.829646 -3.739818 28 34 0 2.354374 -4.640277 -0.582906 29 34 0 2.370674 -2.875164 3.682936 30 48 0 1.738738 -0.697271 5.280258 31 34 0 2.168725 -1.046988 7.935519 32 34 0 2.352375 1.826893 4.303705 33 48 0 -1.953108 -0.003015 0.003680 34 34 0 -1.322657 0.352674 -2.663710 35 48 0 -2.543048 -1.779415 -3.808707 36 34 0 -1.329176 -4.169794 -3.203638 37 48 0 -2.980022 -5.834568 -4.460525 38 34 0 -1.285285 -2.483250 1.025764 39 48 0 -2.510850 -4.152923 -0.722380 40 34 0 -1.303405 2.131690 1.635701 41 48 0 -2.543492 4.188288 0.379542 42 34 0 -1.363386 4.861736 -2.010774 43 48 0 -3.030797 6.779845 -2.795486 44 48 0 -2.558713 2.700350 -3.217332 45 48 0 -2.492775 -2.426499 3.451780 46 34 0 -1.292271 -0.688235 5.210312 47 48 0 -2.926723 -0.973226 7.289558 48 48 0 -2.508547 1.437415 3.962241 49 34 0 -4.962769 -0.017870 0.023294 50 48 0 -5.452289 0.336746 -2.666674 51 48 0 -5.416233 -2.529627 1.064498 52 48 0 -5.433484 2.133883 1.680357 53 34 0 -5.208317 2.800937 -3.706168 54 48 0 -5.766113 4.926159 -2.016957 55 34 0 -5.495545 7.380451 -3.031583 56 34 0 -5.189599 4.611564 0.675149 57 34 0 -5.191713 -1.770435 -4.310766 58 48 0 -5.730108 -4.266714 -3.233803 59 34 0 -5.439952 -6.369462 -4.853628 60 34 0 -5.153129 -4.658608 -0.550816 61 34 0 -5.135448 -2.896645 3.709890 62 48 0 -5.691916 -0.722307 5.336258 63 34 0 -5.381782 -1.066409 7.965624 64 34 0 -5.153722 1.803554 4.330380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033131 0.0028012 0.0028005 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12029.0571468897 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44413 LenP2D= 87907. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11090556 A.U. after 11 cycles Convg = 0.3871D-08 -V/T = 2.3061 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44413 LenP2D= 87907. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000430972 0.001098947 -0.000280688 2 34 0.000527268 -0.001224502 0.000399902 3 34 0.000599651 -0.001236380 0.000296377 4 34 0.000436519 -0.001296930 0.000292475 5 48 -0.000244335 0.000607118 -0.000682426 6 34 -0.000051959 -0.000546756 0.000285641 7 48 -0.000067315 0.000604813 -0.000231008 8 48 -0.000698425 0.000621090 0.000043583 9 34 0.000210397 -0.000531111 -0.000135529 10 48 -0.000244798 0.000612114 0.000048640 11 48 0.000076759 0.000920938 0.000034123 12 48 0.000078908 0.000938400 0.000058602 13 48 -0.000249565 0.000611445 -0.000634037 14 34 0.000397614 -0.000400134 0.000245524 15 48 -0.000345370 0.000520011 -0.000209268 16 48 -0.000716042 0.000632394 0.000060678 17 34 0.000719990 -0.001781237 0.000456675 18 48 -0.000719687 0.001326264 -0.000519845 19 48 -0.000622471 0.001399672 -0.000331748 20 48 -0.000467111 0.001377607 -0.000517910 21 34 -0.000123416 -0.000248548 0.000188627 22 48 -0.000575919 0.001126466 -0.000741099 23 34 0.000004723 -0.000051383 -0.000162475 24 34 0.000273003 -0.000103940 0.000197348 25 48 -0.000811651 0.001164481 -0.000283947 26 34 -0.000161914 -0.000030252 0.000085604 27 34 0.000291570 -0.000113546 0.000219897 28 34 0.000095473 -0.000260670 -0.000189545 29 34 0.000137662 -0.000288262 -0.000179424 30 48 -0.000354964 0.001315279 -0.000341876 31 34 0.000136236 0.000122881 0.000083612 32 34 -0.000149264 -0.000244597 0.000212322 33 48 -0.000368833 0.000940377 -0.000249326 34 34 0.000444501 -0.001223242 0.000348416 35 48 0.000012457 0.000089470 0.000246723 36 34 0.000924901 -0.000465292 -0.000057561 37 48 -0.001318500 -0.000955544 0.001019223 38 34 0.000527269 -0.001140583 0.000492348 39 48 -0.000221095 -0.000048820 -0.000206445 40 34 0.000634472 -0.001105354 0.000342965 41 48 -0.000252824 -0.000125229 -0.000158780 42 34 0.000259322 -0.000405433 0.001019243 43 48 0.000398644 -0.000973095 -0.001631199 44 48 0.000226253 0.000078150 -0.000162292 45 48 0.000190755 0.000142375 -0.000205785 46 34 -0.000260998 -0.000938873 -0.000078813 47 48 0.001623508 0.000293952 0.001028329 48 48 -0.000094057 0.000077994 0.000276815 49 34 -0.000026936 -0.000056393 -0.000017665 50 48 -0.000143899 -0.000185751 -0.000114575 51 48 0.000012361 -0.000017382 0.000290323 52 48 0.000287229 -0.000025953 -0.000094282 53 34 -0.000283355 0.000391953 0.000084067 54 48 0.000314244 -0.000767799 0.000479005 55 34 0.000034230 -0.000101131 0.000287025 56 34 -0.000090982 0.000461590 0.000019810 57 34 -0.000067213 0.000394168 -0.000271153 58 48 0.000540579 -0.000744829 0.000117300 59 34 0.000320263 -0.000086944 -0.000090289 60 34 -0.000011094 0.000470020 -0.000097579 61 34 -0.000337977 0.000296667 -0.000108692 62 48 0.000160281 -0.000944285 0.000104141 63 34 -0.000159409 -0.000296595 -0.000091357 64 34 -0.000224691 0.000330139 -0.000288743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781237 RMS 0.000557131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001540050 RMS 0.000219081 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.41D-03 DEPred=-1.77D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 6.14D-01 DXNew= 1.4270D+00 1.8410D+00 Trust test= 1.36D+00 RLast= 6.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.00780 0.00962 0.00968 0.00969 0.01173 Eigenvalues --- 0.01175 0.01176 0.01317 0.01320 0.01380 Eigenvalues --- 0.01380 0.01451 0.01534 0.01762 0.01929 Eigenvalues --- 0.01933 0.01934 0.02073 0.02074 0.02178 Eigenvalues --- 0.02179 0.02505 0.02737 0.02804 0.02823 Eigenvalues --- 0.02833 0.03081 0.03101 0.03109 0.03193 Eigenvalues --- 0.03253 0.03254 0.03501 0.03503 0.03532 Eigenvalues --- 0.03696 0.03732 0.03747 0.03920 0.03928 Eigenvalues --- 0.04000 0.04012 0.04018 0.04019 0.04147 Eigenvalues --- 0.04148 0.04150 0.04355 0.04487 0.04595 Eigenvalues --- 0.04657 0.04659 0.04771 0.04773 0.04953 Eigenvalues --- 0.05287 0.05292 0.05340 0.05482 0.05497 Eigenvalues --- 0.05503 0.05537 0.05538 0.05757 0.05773 Eigenvalues --- 0.05944 0.05949 0.06001 0.06003 0.06067 Eigenvalues --- 0.06181 0.06197 0.06202 0.06314 0.06335 Eigenvalues --- 0.06335 0.06382 0.06385 0.06409 0.06478 Eigenvalues --- 0.06480 0.06499 0.06522 0.06530 0.06598 Eigenvalues --- 0.06600 0.06606 0.06651 0.06655 0.06685 Eigenvalues --- 0.06687 0.06704 0.06761 0.06765 0.06849 Eigenvalues --- 0.06889 0.06893 0.06903 0.06999 0.07000 Eigenvalues --- 0.07152 0.07166 0.07167 0.07183 0.07257 Eigenvalues --- 0.07258 0.07303 0.07304 0.07322 0.07324 Eigenvalues --- 0.07406 0.07454 0.07455 0.07492 0.07524 Eigenvalues --- 0.07552 0.07559 0.07580 0.07585 0.07689 Eigenvalues --- 0.07755 0.07758 0.07812 0.07815 0.07893 Eigenvalues --- 0.07960 0.08009 0.08011 0.08075 0.08186 Eigenvalues --- 0.08186 0.08235 0.08539 0.08615 0.08622 Eigenvalues --- 0.08749 0.08759 0.08761 0.08821 0.08823 Eigenvalues --- 0.08973 0.08974 0.09038 0.09282 0.09294 Eigenvalues --- 0.09299 0.09309 0.09321 0.09327 0.09741 Eigenvalues --- 0.09758 0.09960 0.09973 0.10190 0.10193 Eigenvalues --- 0.10267 0.10375 0.10388 0.10628 0.10629 Eigenvalues --- 0.10774 0.10775 0.11041 0.11410 0.11510 Eigenvalues --- 0.11516 0.11592 0.11687 0.11737 0.11738 Eigenvalues --- 0.12565 0.12571 0.13104 0.13388 0.13404 Eigenvalues --- 0.13608 0.13658 0.13667 0.14042 0.14516 Eigenvalues --- 0.14517 0.16010 0.16248 0.16249 0.16775 Eigenvalues --- 0.16789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.58930011D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.97787 -2.15629 1.25207 -0.07365 Iteration 1 RMS(Cart)= 0.01014546 RMS(Int)= 0.00017375 Iteration 2 RMS(Cart)= 0.00010902 RMS(Int)= 0.00015187 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.22724 0.00028 0.00347 0.00527 0.00891 5.23615 R2 5.22726 0.00028 0.00539 0.00400 0.00956 5.23681 R3 5.22683 0.00030 0.00369 0.00572 0.00956 5.23639 R4 5.82700 -0.00016 -0.00320 -0.01148 -0.01493 5.81207 R5 5.07027 0.00033 0.00383 0.00137 0.00543 5.07570 R6 5.07090 0.00031 0.00509 -0.00043 0.00489 5.07578 R7 5.06996 0.00032 0.00260 0.00261 0.00545 5.07541 R8 5.07061 0.00033 0.00209 0.00273 0.00507 5.07568 R9 5.07114 0.00031 0.00339 0.00143 0.00508 5.07622 R10 5.07122 0.00030 0.00328 0.00128 0.00481 5.07603 R11 5.23820 0.00041 0.00280 0.00486 0.00775 5.24595 R12 5.10137 -0.00009 0.00130 -0.00376 -0.00238 5.09899 R13 4.96762 0.00022 0.00505 -0.00258 0.00254 4.97016 R14 5.23790 0.00042 0.00336 0.00375 0.00715 5.24506 R15 6.37013 -0.00051 -0.00516 -0.00779 -0.01301 6.35712 R16 4.80493 -0.00001 -0.00013 0.00334 0.00324 4.80817 R17 5.23852 0.00039 0.00492 0.00205 0.00703 5.24554 R18 5.10263 -0.00011 0.00205 -0.00483 -0.00270 5.09993 R19 4.96780 0.00021 0.00469 -0.00226 0.00250 4.97030 R20 5.23883 0.00041 0.00418 0.00282 0.00705 5.24588 R21 6.37057 -0.00052 -0.00589 -0.00802 -0.01397 6.35659 R22 4.80440 -0.00002 -0.00046 0.00374 0.00331 4.80771 R23 5.10217 -0.00010 0.00138 -0.00390 -0.00246 5.09971 R24 5.10230 -0.00010 0.00166 -0.00441 -0.00269 5.09962 R25 5.23937 0.00039 0.00446 0.00251 0.00703 5.24640 R26 5.10175 -0.00009 0.00074 -0.00335 -0.00254 5.09921 R27 4.96619 0.00027 0.00516 -0.00193 0.00331 4.96950 R28 5.23826 0.00041 0.00425 0.00277 0.00706 5.24532 R29 6.36664 -0.00050 -0.00453 -0.00782 -0.01242 6.35422 R30 4.80509 0.00000 0.00003 0.00311 0.00317 4.80826 R31 5.10316 -0.00012 0.00159 -0.00502 -0.00338 5.09978 R32 5.25142 0.00004 0.00251 0.00427 0.00661 5.25803 R33 5.25325 0.00005 0.00427 0.00211 0.00618 5.25943 R34 5.25234 0.00005 0.00420 0.00288 0.00688 5.25922 R35 5.13882 -0.00016 -0.00956 0.00281 -0.00702 5.13180 R36 5.14065 -0.00018 -0.00861 0.00086 -0.00804 5.13260 R37 5.95638 -0.00102 -0.02103 -0.01845 -0.03956 5.91682 R38 5.13905 -0.00015 -0.00869 0.00206 -0.00694 5.13211 R39 5.13857 -0.00015 -0.00762 0.00129 -0.00662 5.13195 R40 5.94966 -0.00099 -0.02013 -0.01835 -0.03859 5.91108 R41 5.14001 -0.00015 -0.00805 0.00095 -0.00743 5.13258 R42 5.13820 -0.00016 -0.00909 0.00247 -0.00690 5.13131 R43 5.95195 -0.00100 -0.01974 -0.01842 -0.03826 5.91369 R44 5.23873 0.00003 -0.00394 0.00291 -0.00108 5.23765 R45 5.12822 0.00013 -0.01907 0.00914 -0.00992 5.11829 R46 5.24272 0.00000 -0.00317 0.00057 -0.00265 5.24007 R47 5.73876 -0.00154 -0.00637 -0.00920 -0.01546 5.72330 R48 5.24324 0.00001 -0.00343 0.00077 -0.00272 5.24052 R49 5.12713 0.00014 -0.01785 0.00871 -0.00913 5.11799 R50 5.24118 0.00000 -0.00191 0.00029 -0.00167 5.23951 R51 5.73372 -0.00154 -0.00663 -0.00909 -0.01563 5.71809 R52 5.24173 0.00000 -0.00443 0.00244 -0.00204 5.23970 R53 5.12586 0.00015 -0.01707 0.00872 -0.00834 5.11753 R54 5.24433 -0.00001 -0.00354 0.00025 -0.00335 5.24098 R55 5.72933 -0.00154 -0.00688 -0.00896 -0.01576 5.71357 R56 5.22295 0.00001 -0.00868 0.00510 -0.00340 5.21955 R57 5.22406 -0.00001 -0.00715 0.00372 -0.00326 5.22080 R58 5.22419 -0.00001 -0.00659 0.00330 -0.00313 5.22106 R59 5.68763 -0.00036 -0.01402 -0.00877 -0.02247 5.66516 R60 5.12188 0.00008 -0.00328 0.00306 -0.00038 5.12150 R61 5.12179 0.00009 -0.00176 0.00205 0.00017 5.12196 R62 5.19366 -0.00015 -0.00714 0.00215 -0.00529 5.18837 R63 5.09440 -0.00020 0.00424 -0.00272 0.00140 5.09581 R64 5.02700 0.00039 0.00142 0.00162 0.00293 5.02993 R65 5.19358 -0.00013 -0.00915 0.00317 -0.00622 5.18735 R66 6.41561 0.00088 0.02049 0.01069 0.03138 6.44699 R67 4.81487 -0.00038 -0.00845 0.00739 -0.00114 4.81373 R68 5.12176 0.00010 -0.00260 0.00259 -0.00014 5.12162 R69 5.12210 0.00010 -0.00189 0.00173 -0.00028 5.12182 R70 5.09413 -0.00021 0.00456 -0.00343 0.00101 5.09514 R71 5.12159 0.00010 -0.00341 0.00374 0.00020 5.12179 R72 5.12223 0.00009 -0.00290 0.00264 -0.00043 5.12180 R73 5.19582 -0.00017 -0.00612 -0.00022 -0.00660 5.18922 R74 5.09471 -0.00021 0.00421 -0.00295 0.00115 5.09586 R75 5.02652 0.00039 0.00093 0.00211 0.00293 5.02945 R76 5.19457 -0.00017 -0.00600 0.00046 -0.00579 5.18879 R77 6.41512 0.00088 0.01976 0.01030 0.03026 6.44537 R78 4.81471 -0.00037 -0.00931 0.00853 -0.00086 4.81385 R79 5.09508 -0.00021 0.00499 -0.00377 0.00114 5.09622 R80 5.19424 -0.00015 -0.00672 0.00071 -0.00627 5.18797 R81 5.09574 -0.00024 0.00455 -0.00397 0.00048 5.09622 R82 5.02678 0.00041 0.00152 0.00210 0.00352 5.03030 R83 5.19431 -0.00016 -0.00612 0.00075 -0.00568 5.18863 R84 6.41523 0.00087 0.02034 0.01082 0.03136 6.44660 R85 4.81530 -0.00039 -0.00843 0.00723 -0.00127 4.81404 R86 5.09404 -0.00021 0.00376 -0.00262 0.00101 5.09505 R87 5.21006 0.00031 0.00008 0.00353 0.00373 5.21379 R88 5.20916 0.00035 0.00163 0.00273 0.00449 5.21365 R89 5.20875 0.00036 0.00080 0.00399 0.00491 5.21366 R90 5.07500 0.00015 0.00250 -0.00064 0.00196 5.07696 R91 5.07459 0.00017 0.00225 0.00026 0.00262 5.07722 R92 5.07455 0.00016 0.00307 -0.00042 0.00276 5.07731 R93 5.07477 0.00015 0.00299 -0.00063 0.00246 5.07723 R94 5.07377 0.00019 0.00254 0.00028 0.00293 5.07670 R95 5.07419 0.00017 0.00212 0.00063 0.00286 5.07705 R96 5.23735 0.00009 -0.00129 0.00039 -0.00073 5.23662 R97 5.04462 0.00001 0.00271 0.00249 0.00522 5.04984 R98 5.23654 0.00008 -0.00189 0.00130 -0.00042 5.23612 R99 5.23735 0.00010 -0.00110 0.00050 -0.00040 5.23694 R100 5.04581 -0.00003 0.00391 0.00068 0.00461 5.05042 R101 5.23863 0.00005 -0.00088 -0.00010 -0.00082 5.23782 R102 5.23781 0.00008 -0.00197 0.00115 -0.00065 5.23716 R103 5.04531 -0.00002 0.00315 0.00169 0.00486 5.05017 R104 5.23745 0.00010 -0.00130 0.00056 -0.00055 5.23690 A1 1.97332 -0.00006 -0.00316 -0.00138 -0.00441 1.96891 A2 1.97386 -0.00006 -0.00395 -0.00064 -0.00445 1.96941 A3 1.84169 0.00007 0.00380 0.00143 0.00519 1.84688 A4 1.97499 -0.00005 -0.00268 -0.00154 -0.00408 1.97091 A5 1.84193 0.00007 0.00371 0.00149 0.00514 1.84707 A6 1.84212 0.00006 0.00365 0.00132 0.00492 1.84704 A7 1.72045 -0.00013 -0.00553 -0.00241 -0.00791 1.71255 A8 1.72062 -0.00012 -0.00500 -0.00278 -0.00774 1.71288 A9 1.96299 -0.00049 -0.01002 -0.00456 -0.01451 1.94848 A10 1.71977 -0.00014 -0.00580 -0.00224 -0.00800 1.71178 A11 1.72050 -0.00013 -0.00611 -0.00211 -0.00817 1.71233 A12 1.96281 -0.00049 -0.00923 -0.00507 -0.01424 1.94857 A13 1.71995 -0.00012 -0.00610 -0.00185 -0.00793 1.71202 A14 1.71989 -0.00013 -0.00569 -0.00265 -0.00830 1.71159 A15 1.96383 -0.00051 -0.00990 -0.00475 -0.01458 1.94926 A16 1.95656 -0.00016 -0.00296 -0.00159 -0.00456 1.95200 A17 2.15868 0.00036 0.00594 0.00371 0.00975 2.16843 A18 2.10431 -0.00019 -0.00057 -0.00207 -0.00273 2.10158 A19 1.67668 -0.00001 -0.00186 0.00018 -0.00163 1.67505 A20 1.46994 0.00004 -0.00443 0.00074 -0.00360 1.46634 A21 1.67557 0.00001 -0.00223 0.00047 -0.00171 1.67386 A22 1.72058 0.00010 0.00426 0.00089 0.00513 1.72571 A23 2.63455 0.00020 0.00126 0.00371 0.00491 2.63947 A24 1.95779 -0.00016 -0.00320 -0.00122 -0.00441 1.95338 A25 2.15744 0.00035 0.00512 0.00426 0.00949 2.16693 A26 2.10357 -0.00018 -0.00067 -0.00173 -0.00249 2.10108 A27 1.67582 -0.00001 -0.00246 0.00060 -0.00180 1.67402 A28 1.47002 0.00004 -0.00284 -0.00052 -0.00327 1.46676 A29 1.67593 0.00000 -0.00243 0.00064 -0.00174 1.67419 A30 1.72062 0.00010 0.00423 0.00091 0.00513 1.72575 A31 2.63478 0.00020 0.00110 0.00384 0.00489 2.63967 A32 1.95740 -0.00015 -0.00317 -0.00135 -0.00453 1.95287 A33 2.15763 0.00034 0.00551 0.00386 0.00947 2.16710 A34 2.10460 -0.00019 -0.00094 -0.00179 -0.00282 2.10178 A35 1.95769 -0.00014 -0.00290 -0.00138 -0.00430 1.95340 A36 2.15734 0.00034 0.00535 0.00396 0.00943 2.16677 A37 2.10409 -0.00019 -0.00063 -0.00211 -0.00283 2.10125 A38 1.95669 -0.00015 -0.00308 -0.00136 -0.00446 1.95224 A39 2.15916 0.00034 0.00547 0.00380 0.00938 2.16853 A40 2.10335 -0.00018 -0.00037 -0.00197 -0.00244 2.10091 A41 1.67627 0.00000 -0.00227 0.00043 -0.00178 1.67449 A42 1.47020 0.00003 -0.00319 -0.00048 -0.00358 1.46662 A43 1.67569 0.00000 -0.00260 0.00062 -0.00192 1.67377 A44 1.72189 0.00009 0.00405 0.00098 0.00501 1.72690 A45 2.63609 0.00019 0.00112 0.00381 0.00488 2.64097 A46 1.95736 -0.00015 -0.00356 -0.00109 -0.00465 1.95271 A47 2.15846 0.00034 0.00518 0.00411 0.00940 2.16786 A48 2.10341 -0.00018 -0.00085 -0.00163 -0.00256 2.10085 A49 1.77494 0.00017 0.01026 0.00472 0.01492 1.78986 A50 1.77605 0.00016 0.01001 0.00472 0.01466 1.79071 A51 1.77577 0.00016 0.00954 0.00500 0.01447 1.79025 A52 2.02448 -0.00011 -0.00714 -0.00314 -0.01020 2.01428 A53 2.02424 -0.00010 -0.00656 -0.00329 -0.00979 2.01445 A54 2.02367 -0.00011 -0.00711 -0.00316 -0.01019 2.01348 A55 2.03681 -0.00004 -0.00585 -0.00209 -0.00744 2.02937 A56 2.03656 -0.00005 -0.00628 -0.00193 -0.00770 2.02886 A57 1.76947 0.00014 0.00857 0.00475 0.01328 1.78276 A58 2.03028 0.00006 -0.00511 -0.00164 -0.00586 2.02443 A59 1.75634 -0.00006 0.00742 0.00196 0.00930 1.76564 A60 1.75212 -0.00003 0.00821 0.00245 0.01056 1.76268 A61 2.03699 -0.00004 -0.00610 -0.00205 -0.00759 2.02940 A62 2.03752 -0.00004 -0.00604 -0.00206 -0.00754 2.02997 A63 1.75975 0.00019 0.01039 0.00607 0.01643 1.77617 A64 2.02762 0.00005 -0.00522 -0.00171 -0.00607 2.02155 A65 1.75756 -0.00006 0.00709 0.00213 0.00913 1.76669 A66 1.76316 -0.00009 0.00668 0.00118 0.00776 1.77092 A67 2.03733 -0.00005 -0.00634 -0.00194 -0.00770 2.02962 A68 2.03691 -0.00005 -0.00622 -0.00197 -0.00763 2.02928 A69 1.76475 0.00016 0.00948 0.00539 0.01483 1.77958 A70 2.02821 0.00008 -0.00431 -0.00193 -0.00535 2.02286 A71 1.75272 -0.00003 0.00791 0.00243 0.01023 1.76295 A72 1.76245 -0.00010 0.00597 0.00160 0.00748 1.76993 A73 1.60437 -0.00008 0.00781 0.00145 0.00897 1.61333 A74 1.69582 0.00018 0.00292 0.00098 0.00394 1.69976 A75 1.99582 0.00006 -0.00261 -0.00065 -0.00304 1.99277 A76 1.63809 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0.00171 2.01333 A95 1.74627 -0.00011 -0.00249 -0.00119 -0.00354 1.74272 A96 1.79608 0.00006 0.00185 -0.00055 0.00122 1.79730 A97 1.60403 -0.00008 0.00847 0.00096 0.00914 1.61317 A98 1.69667 0.00017 0.00254 0.00109 0.00368 1.70035 A99 1.99669 0.00006 -0.00266 -0.00048 -0.00293 1.99376 A100 1.60483 -0.00008 0.00811 0.00135 0.00916 1.61398 A101 1.69630 0.00018 0.00263 0.00146 0.00413 1.70043 A102 1.99602 0.00006 -0.00283 -0.00039 -0.00303 1.99300 A103 1.60370 -0.00007 0.00847 0.00121 0.00939 1.61309 A104 1.69682 0.00018 0.00313 0.00102 0.00418 1.70100 A105 1.99645 0.00005 -0.00279 -0.00056 -0.00314 1.99331 A106 1.63678 -0.00001 -0.00136 -0.00035 -0.00174 1.63504 A107 1.63700 -0.00001 -0.00099 -0.00020 -0.00122 1.63578 A108 2.59005 -0.00011 -0.00225 -0.00049 -0.00255 2.58750 A109 2.01127 0.00006 0.00030 0.00116 0.00144 2.01270 A110 2.05007 -0.00014 -0.00328 -0.00145 -0.00454 2.04553 A111 1.78935 0.00009 0.00228 0.00056 0.00277 1.79212 A112 2.01161 0.00006 0.00115 0.00034 0.00149 2.01311 A113 1.75325 -0.00017 -0.00337 -0.00175 -0.00499 1.74826 A114 1.78260 0.00011 0.00355 0.00109 0.00459 1.78719 A115 1.60349 -0.00008 0.00789 0.00142 0.00901 1.61250 A116 1.69695 0.00018 0.00255 0.00134 0.00393 1.70088 A117 1.99728 0.00007 -0.00214 -0.00079 -0.00270 1.99458 A118 2.00113 -0.00006 -0.00217 -0.00122 -0.00341 1.99772 A119 2.00067 -0.00006 -0.00169 -0.00153 -0.00326 1.99741 A120 1.80804 0.00008 0.00234 0.00185 0.00418 1.81222 A121 2.00177 -0.00006 -0.00151 -0.00156 -0.00310 1.99867 A122 1.80774 0.00008 0.00239 0.00194 0.00432 1.81205 A123 1.80799 0.00008 0.00243 0.00193 0.00436 1.81234 A124 1.81331 0.00011 0.00400 0.00190 0.00587 1.81917 A125 2.03405 -0.00004 -0.00327 -0.00031 -0.00341 2.03063 A126 2.03932 -0.00007 -0.00448 -0.00053 -0.00485 2.03447 A127 1.77599 -0.00003 0.00318 0.00013 0.00326 1.77925 A128 1.77683 -0.00002 0.00426 -0.00052 0.00371 1.78054 A129 1.97115 0.00007 -0.00083 -0.00026 -0.00084 1.97032 A130 1.97393 0.00009 -0.00239 -0.00085 -0.00279 1.97114 A131 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0.00336 -0.00046 0.00311 -2.30563 D403 2.31909 0.00008 -0.00610 -0.00085 -0.00708 2.31201 D404 0.28045 -0.00007 -0.00986 -0.00269 -0.01262 0.26783 D405 -3.13580 -0.00002 -0.00121 -0.00066 -0.00189 -3.13769 D406 -3.13544 -0.00002 -0.00258 -0.00002 -0.00260 -3.13804 D407 -0.80070 -0.00009 -0.00646 -0.00158 -0.00780 -0.80850 D408 -0.80033 -0.00008 -0.00784 -0.00093 -0.00851 -0.80884 D409 0.80034 0.00008 0.00620 0.00180 0.00776 0.80810 D410 0.80071 0.00008 0.00483 0.00245 0.00705 0.80775 D411 0.73202 0.00004 0.01169 0.00184 0.01355 0.74557 D412 -2.91904 0.00008 -0.00175 0.00047 -0.00142 -2.92046 D413 -1.35718 0.00009 0.00697 0.00048 0.00738 -1.34980 D414 1.27494 0.00014 -0.00647 -0.00089 -0.00758 1.26736 D415 -3.09548 -0.00040 -0.00242 -0.00490 -0.00698 -3.10246 D416 -0.46336 -0.00036 -0.01586 -0.00627 -0.02195 -0.48530 D417 -1.03750 -0.00011 -0.00095 -0.00198 -0.00296 -1.04045 D418 1.03795 0.00012 0.00151 0.00151 0.00308 1.04102 D419 0.26993 0.00001 -0.00780 -0.00069 -0.00863 0.26131 D420 2.30832 0.00016 -0.00422 0.00133 -0.00309 2.30523 D421 -2.32001 -0.00007 0.00686 0.00077 0.00774 -2.31227 D422 -0.28162 0.00008 0.01044 0.00278 0.01327 -0.26835 D423 -0.75144 0.00004 -0.00852 0.00018 -0.00836 -0.75980 D424 3.09776 0.00041 0.00340 0.00455 0.00756 3.10531 D425 1.35710 -0.00010 -0.00638 -0.00022 -0.00655 1.35055 D426 2.90166 -0.00001 0.00439 0.00086 0.00542 2.90708 D427 0.46767 0.00036 0.01631 0.00522 0.02134 0.48901 D428 -1.27298 -0.00015 0.00653 0.00046 0.00723 -1.26575 D429 -0.26912 0.00000 0.00768 0.00064 0.00846 -0.26066 D430 -2.30792 -0.00015 0.00392 -0.00147 0.00266 -2.30525 D431 2.31759 0.00007 -0.00660 -0.00008 -0.00681 2.31077 D432 0.27879 -0.00007 -0.01035 -0.00218 -0.01261 0.26618 D433 -3.13691 -0.00002 -0.00142 -0.00037 -0.00180 -3.13870 D434 -3.14148 -0.00001 -0.00188 0.00073 -0.00118 3.14053 D435 -0.80353 -0.00009 -0.00666 -0.00090 -0.00729 -0.81082 D436 -0.80810 -0.00007 -0.00712 0.00021 -0.00668 -0.81477 D437 0.80068 0.00008 0.00570 0.00209 0.00754 0.80822 D438 0.79611 0.00010 0.00524 0.00319 0.00816 0.80427 D439 0.74588 -0.00002 0.00871 0.00142 0.01019 0.75607 D440 -2.90704 0.00004 -0.00242 -0.00081 -0.00338 -2.91043 D441 -1.35726 0.00009 0.00527 0.00125 0.00648 -1.35078 D442 1.27300 0.00014 -0.00586 -0.00098 -0.00710 1.26591 D443 -3.09601 -0.00040 -0.00405 -0.00419 -0.00786 -3.10387 D444 -0.46574 -0.00034 -0.01518 -0.00643 -0.02144 -0.48718 D445 1.03930 0.00012 0.00151 0.00121 0.00275 1.04205 D446 -1.03593 -0.00011 -0.00085 -0.00232 -0.00324 -1.03917 D447 0.26913 0.00001 -0.00634 -0.00133 -0.00781 0.26132 D448 2.30820 0.00015 -0.00237 0.00031 -0.00228 2.30592 D449 -2.31766 -0.00008 0.00576 0.00106 0.00697 -2.31069 D450 -0.27859 0.00006 0.00973 0.00270 0.01250 -0.26609 D451 -1.36147 0.00005 0.00231 -0.00138 0.00091 -1.36056 D452 1.36246 -0.00004 -0.00226 0.00142 -0.00080 1.36166 D453 3.06255 0.00011 0.00122 0.00108 0.00219 3.06474 D454 -0.49670 0.00003 -0.00335 0.00388 0.00048 -0.49622 D455 0.49670 -0.00002 0.00256 -0.00347 -0.00084 0.49585 D456 -3.06256 -0.00010 -0.00201 -0.00068 -0.00255 -3.06511 D457 -1.36097 0.00004 0.00210 -0.00131 0.00076 -1.36021 D458 1.36147 -0.00004 -0.00253 0.00137 -0.00113 1.36035 D459 0.49766 -0.00002 0.00322 -0.00376 -0.00048 0.49717 D460 -3.06308 -0.00010 -0.00140 -0.00109 -0.00237 -3.06545 D461 3.06339 0.00011 0.00198 0.00075 0.00261 3.06600 D462 -0.49735 0.00003 -0.00264 0.00343 0.00072 -0.49663 D463 1.36129 -0.00004 -0.00112 0.00096 -0.00013 1.36115 D464 -1.36220 0.00003 0.00145 -0.00077 0.00064 -1.36156 D465 -0.49671 0.00002 -0.00190 0.00325 0.00129 -0.49542 D466 3.06299 0.00009 0.00067 0.00152 0.00207 3.06506 D467 -3.06270 -0.00010 -0.00051 -0.00131 -0.00170 -3.06440 D468 0.49700 -0.00003 0.00207 -0.00304 -0.00092 0.49607 D469 1.16183 -0.00005 0.00132 0.00191 0.00323 1.16506 D470 -0.53140 0.00030 0.00382 0.00655 0.01038 -0.52102 D471 -1.56346 0.00006 0.00608 -0.00074 0.00529 -1.55817 D472 3.02649 0.00040 0.00858 0.00390 0.01244 3.03893 D473 -1.16197 0.00003 -0.00018 -0.00285 -0.00304 -1.16500 D474 0.53038 -0.00029 -0.00306 -0.00713 -0.01022 0.52016 D475 1.56342 -0.00007 -0.00494 -0.00017 -0.00507 1.55835 D476 -3.02742 -0.00040 -0.00782 -0.00445 -0.01225 -3.03967 D477 1.16147 -0.00005 0.00070 0.00221 0.00290 1.16437 D478 -0.53215 0.00029 0.00338 0.00684 0.01025 -0.52191 D479 -1.56247 0.00005 0.00556 -0.00029 0.00521 -1.55726 D480 3.02709 0.00039 0.00825 0.00434 0.01256 3.03965 D481 -1.16209 0.00005 -0.00128 -0.00185 -0.00313 -1.16521 D482 0.53120 -0.00030 -0.00378 -0.00664 -0.01043 0.52076 D483 1.56176 -0.00005 -0.00613 0.00068 -0.00540 1.55637 D484 -3.02814 -0.00039 -0.00863 -0.00410 -0.01270 -3.04084 D485 -1.16159 0.00004 -0.00230 -0.00163 -0.00391 -1.16550 D486 0.53144 -0.00030 -0.00503 -0.00613 -0.01118 0.52025 D487 1.56352 -0.00005 -0.00518 -0.00003 -0.00516 1.55836 D488 -3.02664 -0.00039 -0.00792 -0.00454 -0.01243 -3.03907 D489 1.16283 -0.00004 0.00178 0.00148 0.00326 1.16609 D490 -0.53058 0.00031 0.00491 0.00601 0.01096 -0.51962 D491 -1.56237 0.00006 0.00470 -0.00010 0.00456 -1.55781 D492 3.02741 0.00040 0.00782 0.00444 0.01225 3.03967 D493 0.71726 0.00022 -0.00282 0.00150 -0.00117 0.71609 D494 1.51557 0.00019 -0.00478 0.00405 -0.00061 1.51495 D495 -1.04934 -0.00048 -0.01317 -0.00757 -0.02079 -1.07013 D496 2.32971 0.00011 -0.00137 -0.00039 -0.00170 2.32801 D497 3.12801 0.00009 -0.00334 0.00216 -0.00114 3.12688 D498 0.56311 -0.00059 -0.01172 -0.00946 -0.02131 0.54180 D499 -0.71668 -0.00023 0.00228 -0.00140 0.00073 -0.71595 D500 -2.32947 -0.00012 0.00162 0.00023 0.00180 -2.32767 D501 1.04969 0.00048 0.01294 0.00761 0.02059 1.07028 D502 -0.56310 0.00059 0.01228 0.00924 0.02166 -0.54144 D503 -1.51536 -0.00020 0.00479 -0.00411 0.00055 -1.51481 D504 -3.12815 -0.00009 0.00413 -0.00248 0.00162 -3.12653 D505 -0.71658 -0.00022 0.00196 -0.00111 0.00069 -0.71589 D506 -1.51583 -0.00019 0.00420 -0.00341 0.00067 -1.51515 D507 1.04922 0.00047 0.01161 0.00860 0.02024 1.06946 D508 -2.32786 -0.00011 0.00119 0.00046 0.00159 -2.32627 D509 -3.12711 -0.00008 0.00342 -0.00184 0.00158 -3.12553 D510 -0.56207 0.00058 0.01084 0.01017 0.02115 -0.54092 D511 0.71682 0.00023 -0.00212 0.00119 -0.00079 0.71603 D512 2.33014 0.00011 -0.00122 -0.00063 -0.00182 2.32832 D513 -1.05039 -0.00046 -0.01193 -0.00819 -0.02015 -1.07054 D514 0.56293 -0.00059 -0.01103 -0.01002 -0.02118 0.54175 D515 1.51439 0.00021 -0.00472 0.00395 -0.00061 1.51378 D516 3.12771 0.00008 -0.00381 0.00213 -0.00164 3.12607 D517 -0.71673 -0.00024 0.00253 -0.00152 0.00086 -0.71587 D518 -1.51455 -0.00021 0.00476 -0.00400 0.00062 -1.51393 D519 1.05043 0.00047 0.01332 0.00746 0.02082 1.07125 D520 -2.32879 -0.00012 0.00109 0.00050 0.00154 -2.32725 D521 -3.12661 -0.00010 0.00332 -0.00198 0.00130 -3.12531 D522 -0.56163 0.00059 0.01188 0.00947 0.02150 -0.54013 D523 0.71539 0.00024 -0.00247 0.00165 -0.00064 0.71474 D524 2.32737 0.00012 -0.00190 0.00002 -0.00183 2.32554 D525 -1.05063 -0.00047 -0.01298 -0.00763 -0.02064 -1.07127 D526 0.56135 -0.00059 -0.01241 -0.00926 -0.02183 0.53953 D527 1.51476 0.00020 -0.00445 0.00383 -0.00049 1.51426 D528 3.12674 0.00008 -0.00388 0.00220 -0.00168 3.12506 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.078149 0.001800 NO RMS Displacement 0.010185 0.001200 NO Predicted change in Energy=-2.216840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.499648 0.017089 -0.020099 2 34 0 6.268345 -2.513292 0.806875 3 34 0 6.255865 2.004145 1.757345 4 34 0 6.241697 0.566408 -2.632748 5 48 0 4.940079 -1.456268 -3.828715 6 34 0 6.270157 -3.872031 -3.510333 7 48 0 4.500655 -5.330561 -4.798335 8 48 0 4.931762 2.894406 -2.915108 9 34 0 6.247950 4.984335 -1.648208 10 48 0 4.469153 6.827129 -2.246368 11 48 0 4.942539 4.050539 0.616765 12 48 0 4.964668 -3.935565 -1.061779 13 48 0 4.965165 1.084100 3.925719 14 34 0 6.296655 -1.055494 5.090615 15 48 0 4.536329 -1.463989 7.001098 16 48 0 4.976749 -2.552596 3.161608 17 34 0 2.424083 0.005299 -0.006420 18 48 0 1.805460 0.561328 -2.661616 19 48 0 1.830625 -2.578009 0.842325 20 48 0 1.818555 2.025448 1.809547 21 34 0 2.320648 4.566841 0.993375 22 48 0 1.669940 5.057829 -1.655688 23 34 0 2.059158 7.605140 -2.489720 24 34 0 2.315570 -1.414086 -4.453870 25 48 0 1.692509 -3.961089 -3.551085 26 34 0 2.094155 -5.953512 -5.341045 27 34 0 2.306163 3.093563 -3.506629 28 34 0 2.345888 -4.572947 -0.926930 29 34 0 2.358293 -3.140465 3.446227 30 48 0 1.718743 -1.093503 5.203767 31 34 0 2.134854 -1.643271 7.822601 32 34 0 2.343967 1.492249 4.419696 33 48 0 -1.971516 -0.002343 0.003183 34 34 0 -1.325349 0.552374 -2.624318 35 48 0 -2.538099 -1.482058 -3.941670 36 34 0 -1.332568 -3.909641 -3.503866 37 48 0 -2.941917 -5.497028 -4.909205 38 34 0 -1.297241 -2.549513 0.833812 39 48 0 -2.514041 -4.092365 -1.032849 40 34 0 -1.310659 1.998684 1.789964 41 48 0 -2.537594 4.155842 0.700369 42 34 0 -1.357910 4.992024 -1.634102 43 48 0 -2.980295 6.998914 -2.285009 44 48 0 -2.549118 2.939095 -3.014630 45 48 0 -2.500033 -2.687874 3.258713 46 34 0 -1.303932 -1.079781 5.134976 47 48 0 -2.899601 -1.525698 7.218439 48 48 0 -2.511278 1.141336 4.063599 49 34 0 -4.969332 -0.014584 0.016821 50 48 0 -5.452211 0.543597 -2.641648 51 48 0 -5.425714 -2.599920 0.865066 52 48 0 -5.437081 2.008447 1.833512 53 34 0 -5.199885 3.080123 -3.490325 54 48 0 -5.729012 5.082324 -1.649070 55 34 0 -5.446486 7.607534 -2.476400 56 34 0 -5.185677 4.555250 1.016359 57 34 0 -5.187932 -1.435464 -4.439448 58 48 0 -5.702786 -4.013240 -3.561990 59 34 0 -5.404429 -5.988739 -5.337093 60 34 0 -5.159010 -4.600605 -0.908348 61 34 0 -5.145366 -3.164744 3.476776 62 48 0 -5.672179 -1.120694 5.272579 63 34 0 -5.358376 -1.664142 7.870288 64 34 0 -5.158266 1.475931 4.452064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033129 0.0028068 0.0028062 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12034.6354152810 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44447 LenP2D= 87951. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11188050 A.U. after 11 cycles Convg = 0.7687D-08 -V/T = 2.3061 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44447 LenP2D= 87951. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000262034 0.000681195 -0.000187433 2 34 0.000250607 -0.000571587 0.000269292 3 34 0.000277260 -0.000608277 0.000126952 4 34 0.000181118 -0.000634864 0.000129321 5 48 0.000084465 0.000256846 -0.000620429 6 34 -0.000302478 -0.000027718 0.000168323 7 48 0.000048161 0.000438744 -0.000248902 8 48 -0.000487507 0.000280203 0.000356400 9 34 -0.000002604 -0.000024859 -0.000335907 10 48 -0.000172116 0.000445650 0.000152047 11 48 0.000134814 0.000563764 0.000348258 12 48 0.000424966 0.000557823 0.000007872 13 48 -0.000258437 0.000134140 -0.000572498 14 34 0.000251364 0.000209314 0.000161918 15 48 -0.000342446 0.000256055 -0.000221259 16 48 -0.000679526 0.000108732 -0.000020826 17 34 0.000590929 -0.001231485 0.000425063 18 48 -0.000149013 0.000990472 -0.000183185 19 48 -0.000341589 0.000724789 -0.000666511 20 48 -0.000721299 0.000755414 -0.000124946 21 34 0.000045836 -0.000142012 -0.000215873 22 48 -0.000599508 0.001257607 -0.000274482 23 34 0.000137317 -0.000336931 -0.000577768 24 34 -0.000219957 -0.000120219 0.000244659 25 48 -0.000390813 0.001227804 -0.000498768 26 34 -0.000443361 -0.000300837 0.000356356 27 34 0.000135677 -0.000118170 -0.000295617 28 34 -0.000303836 -0.000164177 0.000116919 29 34 0.000272498 0.000088940 0.000133073 30 48 -0.000684498 0.001113099 -0.000494967 31 34 0.000527802 0.000120158 0.000324260 32 34 0.000283533 0.000092686 0.000277646 33 48 -0.000436362 0.001118542 -0.000312761 34 34 0.000263677 -0.001386745 0.000200705 35 48 -0.000110563 0.000393595 0.000165918 36 34 0.000824014 -0.000901927 0.000114615 37 48 -0.000985190 -0.000801521 0.000770365 38 34 0.000568450 -0.001097821 0.000738074 39 48 -0.000292758 0.000246619 -0.000291620 40 34 0.000794119 -0.001147096 0.000241411 41 48 -0.000428247 0.000203847 -0.000172117 42 34 0.000405953 -0.000887299 0.000838186 43 48 0.000317814 -0.000790599 -0.001268052 44 48 0.000180066 0.000452537 -0.000143454 45 48 0.000020930 0.000369208 -0.000402897 46 34 0.000112162 -0.001169028 0.000144787 47 48 0.001264084 0.000160374 0.000792427 48 48 -0.000238811 0.000337613 0.000216624 49 34 -0.000003541 0.000122688 0.000018131 50 48 -0.000109220 -0.000279377 -0.000064003 51 48 0.000051771 -0.000149075 0.000266872 52 48 0.000213401 -0.000099517 -0.000055918 53 34 -0.000278188 0.000205459 0.000131434 54 48 0.000282563 -0.000741561 0.000211294 55 34 -0.000015009 0.000074873 0.000348885 56 34 0.000052831 0.000378539 0.000156712 57 34 0.000010641 0.000254100 -0.000315877 58 48 0.000333830 -0.000790173 0.000191315 59 34 0.000337697 0.000103426 -0.000184065 60 34 0.000136015 0.000405373 -0.000058329 61 34 -0.000391483 0.000151838 -0.000005001 62 48 0.000307982 -0.000759135 0.000196276 63 34 -0.000294705 -0.000171086 -0.000186842 64 34 -0.000179245 0.000171034 -0.000342079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386745 RMS 0.000474676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459267 RMS 0.000184902 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -9.75D-04 DEPred=-2.22D-04 R= 4.40D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 2.4000D+00 8.1708D-01 Trust test= 4.40D+00 RLast= 2.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00486 0.00953 0.00958 0.00959 0.01235 Eigenvalues --- 0.01235 0.01238 0.01336 0.01338 0.01372 Eigenvalues --- 0.01373 0.01477 0.01517 0.01751 0.01825 Eigenvalues --- 0.01948 0.01949 0.01993 0.02085 0.02087 Eigenvalues --- 0.02168 0.02168 0.02664 0.02780 0.02823 Eigenvalues --- 0.02861 0.02872 0.03088 0.03105 0.03112 Eigenvalues --- 0.03216 0.03252 0.03254 0.03526 0.03568 Eigenvalues --- 0.03570 0.03728 0.03760 0.03771 0.03920 Eigenvalues --- 0.03926 0.04008 0.04011 0.04021 0.04157 Eigenvalues --- 0.04158 0.04166 0.04200 0.04489 0.04592 Eigenvalues --- 0.04671 0.04674 0.04773 0.04774 0.05024 Eigenvalues --- 0.05197 0.05271 0.05276 0.05470 0.05479 Eigenvalues --- 0.05484 0.05550 0.05550 0.05608 0.05771 Eigenvalues --- 0.05950 0.05953 0.05999 0.06002 0.06077 Eigenvalues --- 0.06172 0.06192 0.06195 0.06259 0.06317 Eigenvalues --- 0.06336 0.06336 0.06381 0.06385 0.06458 Eigenvalues --- 0.06466 0.06467 0.06501 0.06522 0.06593 Eigenvalues --- 0.06596 0.06598 0.06607 0.06630 0.06636 Eigenvalues --- 0.06678 0.06680 0.06752 0.06756 0.06849 Eigenvalues --- 0.06852 0.06884 0.06889 0.06994 0.06994 Eigenvalues --- 0.07077 0.07157 0.07158 0.07185 0.07251 Eigenvalues --- 0.07256 0.07257 0.07303 0.07304 0.07319 Eigenvalues --- 0.07320 0.07441 0.07443 0.07449 0.07464 Eigenvalues --- 0.07540 0.07546 0.07554 0.07556 0.07705 Eigenvalues --- 0.07737 0.07739 0.07800 0.07802 0.07832 Eigenvalues --- 0.07944 0.07993 0.07995 0.08050 0.08170 Eigenvalues --- 0.08171 0.08238 0.08284 0.08604 0.08613 Eigenvalues --- 0.08683 0.08694 0.08726 0.08817 0.08817 Eigenvalues --- 0.08930 0.08932 0.09070 0.09235 0.09245 Eigenvalues --- 0.09289 0.09296 0.09323 0.09325 0.09402 Eigenvalues --- 0.09706 0.09719 0.09996 0.10181 0.10183 Eigenvalues --- 0.10321 0.10373 0.10384 0.10586 0.10588 Eigenvalues --- 0.10774 0.10775 0.11027 0.11048 0.11388 Eigenvalues --- 0.11571 0.11573 0.11629 0.11813 0.11815 Eigenvalues --- 0.12559 0.12563 0.13223 0.13374 0.13387 Eigenvalues --- 0.13542 0.13669 0.13676 0.14036 0.14525 Eigenvalues --- 0.14527 0.16016 0.16274 0.16275 0.16669 Eigenvalues --- 0.16680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.22528061D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.33845 -4.79924 2.77444 -1.44360 0.12995 Iteration 1 RMS(Cart)= 0.02830866 RMS(Int)= 0.00052838 Iteration 2 RMS(Cart)= 0.00052491 RMS(Int)= 0.00031954 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00031954 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.23615 0.00016 0.02810 -0.00575 0.02224 5.25839 R2 5.23681 0.00012 0.02761 -0.00734 0.02013 5.25694 R3 5.23639 0.00017 0.02985 -0.00607 0.02366 5.26005 R4 5.81207 -0.00033 -0.04879 -0.01397 -0.06346 5.74861 R5 5.07570 0.00004 0.01719 -0.00968 0.00755 5.08326 R6 5.07578 0.00005 0.01364 -0.00704 0.00668 5.08246 R7 5.07541 0.00006 0.01901 -0.01054 0.00851 5.08392 R8 5.07568 0.00009 0.01828 -0.00840 0.00993 5.08561 R9 5.07622 0.00004 0.01660 -0.00938 0.00724 5.08346 R10 5.07603 0.00005 0.01572 -0.00735 0.00840 5.08443 R11 5.24595 0.00024 0.02281 -0.00465 0.01810 5.26405 R12 5.09899 -0.00008 -0.00892 0.00187 -0.00696 5.09203 R13 4.97016 -0.00003 0.00530 -0.00505 0.00026 4.97042 R14 5.24506 0.00027 0.02024 -0.00319 0.01705 5.26210 R15 6.35712 -0.00045 -0.04360 -0.00595 -0.04964 6.30748 R16 4.80817 -0.00010 0.00707 -0.00369 0.00343 4.81160 R17 5.24554 0.00022 0.01754 -0.00288 0.01464 5.26019 R18 5.09993 -0.00007 -0.01134 0.00386 -0.00735 5.09257 R19 4.97030 -0.00003 0.00566 -0.00474 0.00092 4.97123 R20 5.24588 0.00025 0.01856 -0.00258 0.01600 5.26188 R21 6.35659 -0.00045 -0.04582 -0.00469 -0.05060 6.30599 R22 4.80771 -0.00010 0.00760 -0.00382 0.00383 4.81154 R23 5.09971 -0.00008 -0.00947 0.00107 -0.00828 5.09143 R24 5.09962 -0.00007 -0.01057 0.00236 -0.00810 5.09151 R25 5.24640 0.00023 0.01819 -0.00261 0.01557 5.26197 R26 5.09921 -0.00007 -0.00887 0.00185 -0.00692 5.09229 R27 4.96950 -0.00003 0.00797 -0.00742 0.00058 4.97008 R28 5.24532 0.00025 0.01866 -0.00232 0.01632 5.26165 R29 6.35422 -0.00044 -0.04244 -0.00414 -0.04666 6.30755 R30 4.80826 -0.00008 0.00681 -0.00325 0.00362 4.81188 R31 5.09978 -0.00007 -0.01283 0.00401 -0.00870 5.09108 R32 5.25803 0.00008 0.01435 0.00237 0.01811 5.27614 R33 5.25943 -0.00002 0.01099 -0.00281 0.00965 5.26908 R34 5.25922 0.00000 0.01303 -0.00174 0.01277 5.27198 R35 5.13180 0.00018 -0.01147 0.00640 -0.00487 5.12692 R36 5.13260 0.00016 -0.01607 0.00773 -0.00811 5.12450 R37 5.91682 -0.00085 -0.11742 -0.01393 -0.13149 5.78533 R38 5.13211 0.00018 -0.01209 0.00644 -0.00547 5.12664 R39 5.13195 0.00016 -0.01252 0.00646 -0.00591 5.12605 R40 5.91108 -0.00083 -0.11495 -0.01318 -0.12813 5.78295 R41 5.13258 0.00015 -0.01451 0.00572 -0.00858 5.12400 R42 5.13131 0.00019 -0.01159 0.00755 -0.00386 5.12745 R43 5.91369 -0.00084 -0.11490 -0.01285 -0.12778 5.78591 R44 5.23765 0.00010 0.00281 0.00059 0.00316 5.24082 R45 5.11829 0.00065 -0.00119 0.00763 0.00643 5.12472 R46 5.24007 0.00005 -0.00345 0.00049 -0.00319 5.23687 R47 5.72330 -0.00146 -0.10055 -0.01077 -0.11129 5.61201 R48 5.24052 0.00005 -0.00316 -0.00045 -0.00385 5.23668 R49 5.11799 0.00062 -0.00050 0.00649 0.00597 5.12396 R50 5.23951 0.00004 -0.00211 0.00076 -0.00154 5.23796 R51 5.71809 -0.00146 -0.10025 -0.01117 -0.11137 5.60672 R52 5.23970 0.00007 0.00022 -0.00010 -0.00013 5.23956 R53 5.11753 0.00060 0.00076 0.00616 0.00691 5.12443 R54 5.24098 0.00002 -0.00508 -0.00080 -0.00615 5.23483 R55 5.71357 -0.00144 -0.09989 -0.01027 -0.11009 5.60348 R56 5.21955 0.00014 0.00623 0.00199 0.00771 5.22725 R57 5.22080 0.00010 0.00446 0.00187 0.00585 5.22664 R58 5.22106 0.00007 0.00407 0.00129 0.00490 5.22596 R59 5.66516 -0.00035 -0.04037 -0.01358 -0.05432 5.61084 R60 5.12150 0.00016 0.00545 0.00021 0.00568 5.12719 R61 5.12196 0.00014 0.00520 -0.00044 0.00472 5.12668 R62 5.18837 0.00000 -0.00103 -0.00101 -0.00226 5.18611 R63 5.09581 -0.00028 0.00042 -0.00334 -0.00307 5.09274 R64 5.02993 0.00031 0.00722 0.00106 0.00880 5.03873 R65 5.18735 0.00006 -0.00114 0.00055 -0.00097 5.18639 R66 6.44699 0.00068 0.06079 0.00968 0.07050 6.51749 R67 4.81373 -0.00020 0.00247 -0.00327 -0.00053 4.81320 R68 5.12162 0.00017 0.00531 0.00073 0.00606 5.12767 R69 5.12182 0.00014 0.00376 -0.00070 0.00305 5.12487 R70 5.09514 -0.00026 -0.00125 -0.00220 -0.00363 5.09151 R71 5.12179 0.00017 0.00759 -0.00059 0.00700 5.12879 R72 5.12180 0.00017 0.00476 0.00021 0.00498 5.12679 R73 5.18922 0.00000 -0.00664 0.00115 -0.00584 5.18338 R74 5.09586 -0.00026 -0.00041 -0.00244 -0.00305 5.09281 R75 5.02945 0.00036 0.00788 0.00288 0.01129 5.04074 R76 5.18879 -0.00002 -0.00425 -0.00054 -0.00507 5.18372 R77 6.44537 0.00069 0.05800 0.01277 0.07083 6.51621 R78 4.81385 -0.00021 0.00443 -0.00546 -0.00076 4.81309 R79 5.09622 -0.00029 -0.00159 -0.00348 -0.00531 5.09090 R80 5.18797 0.00002 -0.00479 0.00019 -0.00493 5.18304 R81 5.09622 -0.00028 -0.00335 -0.00244 -0.00601 5.09021 R82 5.03030 0.00034 0.00913 0.00162 0.01128 5.04158 R83 5.18863 -0.00001 -0.00374 0.00035 -0.00364 5.18499 R84 6.44660 0.00068 0.06059 0.01268 0.07334 6.51993 R85 4.81404 -0.00021 0.00190 -0.00331 -0.00114 4.81289 R86 5.09505 -0.00025 -0.00035 -0.00136 -0.00185 5.09320 R87 5.21379 0.00024 0.01304 0.00020 0.01297 5.22677 R88 5.21365 0.00020 0.01387 -0.00341 0.01020 5.22384 R89 5.21366 0.00019 0.01623 -0.00489 0.01109 5.22475 R90 5.07696 0.00007 0.00431 -0.00011 0.00403 5.08099 R91 5.07722 0.00004 0.00688 -0.00359 0.00312 5.08033 R92 5.07731 0.00002 0.00625 -0.00363 0.00249 5.07980 R93 5.07723 0.00003 0.00527 -0.00147 0.00366 5.08089 R94 5.07670 0.00005 0.00776 -0.00324 0.00440 5.08111 R95 5.07705 0.00004 0.00789 -0.00310 0.00465 5.08169 R96 5.23662 0.00010 -0.00027 0.00011 -0.00007 5.23656 R97 5.04984 -0.00017 0.01441 -0.00862 0.00563 5.05547 R98 5.23612 0.00011 0.00140 0.00074 0.00232 5.23844 R99 5.23694 0.00009 0.00045 -0.00120 -0.00066 5.23628 R100 5.05042 -0.00022 0.01047 -0.00755 0.00277 5.05319 R101 5.23782 0.00008 -0.00160 0.00109 -0.00031 5.23751 R102 5.23716 0.00011 0.00061 0.00109 0.00185 5.23901 R103 5.05017 -0.00021 0.01230 -0.00816 0.00398 5.05415 R104 5.23690 0.00010 0.00039 -0.00028 0.00024 5.23714 A1 1.96891 -0.00003 -0.00714 -0.00065 -0.00794 1.96097 A2 1.96941 -0.00001 -0.00630 -0.00052 -0.00693 1.96248 A3 1.84688 0.00002 0.00824 0.00079 0.00902 1.85590 A4 1.97091 -0.00002 -0.00678 -0.00064 -0.00758 1.96334 A5 1.84707 0.00002 0.00817 0.00036 0.00855 1.85562 A6 1.84704 0.00002 0.00744 0.00096 0.00838 1.85542 A7 1.71255 -0.00007 -0.01597 -0.00077 -0.01707 1.69547 A8 1.71288 -0.00006 -0.01618 -0.00016 -0.01666 1.69622 A9 1.94848 -0.00035 -0.03083 -0.00219 -0.03366 1.91482 A10 1.71178 -0.00006 -0.01590 -0.00067 -0.01692 1.69485 A11 1.71233 -0.00005 -0.01612 0.00021 -0.01623 1.69609 A12 1.94857 -0.00036 -0.03104 -0.00200 -0.03365 1.91492 A13 1.71202 -0.00005 -0.01520 0.00000 -0.01551 1.69651 A14 1.71159 -0.00005 -0.01706 0.00084 -0.01652 1.69507 A15 1.94926 -0.00036 -0.03130 -0.00212 -0.03404 1.91522 A16 1.95200 -0.00005 -0.00864 0.00040 -0.00826 1.94374 A17 2.16843 0.00032 0.02107 0.00335 0.02459 2.19303 A18 2.10158 -0.00027 -0.00861 -0.00330 -0.01204 2.08954 A19 1.67505 0.00013 -0.00190 0.00188 0.00009 1.67514 A20 1.46634 0.00011 -0.00379 0.00079 -0.00319 1.46316 A21 1.67386 0.00014 -0.00155 0.00284 0.00137 1.67523 A22 1.72571 -0.00001 0.00812 0.00025 0.00839 1.73410 A23 2.63947 0.00019 0.01388 0.00261 0.01652 2.65599 A24 1.95338 -0.00005 -0.00789 0.00041 -0.00758 1.94580 A25 2.16693 0.00033 0.02151 0.00351 0.02520 2.19213 A26 2.10108 -0.00029 -0.00770 -0.00434 -0.01222 2.08887 A27 1.67402 0.00015 -0.00151 0.00273 0.00131 1.67533 A28 1.46676 0.00010 -0.00484 0.00031 -0.00471 1.46205 A29 1.67419 0.00014 -0.00137 0.00233 0.00107 1.67526 A30 1.72575 -0.00001 0.00810 0.00032 0.00843 1.73418 A31 2.63967 0.00019 0.01401 0.00275 0.01678 2.65645 A32 1.95287 -0.00004 -0.00829 0.00099 -0.00736 1.94551 A33 2.16710 0.00032 0.02094 0.00374 0.02484 2.19194 A34 2.10178 -0.00027 -0.00852 -0.00315 -0.01186 2.08992 A35 1.95340 -0.00003 -0.00796 0.00084 -0.00714 1.94625 A36 2.16677 0.00032 0.02105 0.00360 0.02481 2.19158 A37 2.10125 -0.00029 -0.00893 -0.00379 -0.01287 2.08838 A38 1.95224 -0.00003 -0.00818 0.00082 -0.00738 1.94486 A39 2.16853 0.00032 0.02058 0.00360 0.02433 2.19287 A40 2.10091 -0.00029 -0.00784 -0.00387 -0.01189 2.08903 A41 1.67449 0.00013 -0.00175 0.00224 0.00059 1.67507 A42 1.46662 0.00009 -0.00541 0.00047 -0.00512 1.46150 A43 1.67377 0.00015 -0.00176 0.00256 0.00091 1.67468 A44 1.72690 -0.00001 0.00788 0.00062 0.00852 1.73542 A45 2.64097 0.00018 0.01375 0.00263 0.01641 2.65739 A46 1.95271 -0.00003 -0.00807 0.00039 -0.00778 1.94493 A47 2.16786 0.00032 0.02104 0.00363 0.02486 2.19271 A48 2.10085 -0.00028 -0.00776 -0.00365 -0.01162 2.08923 A49 1.78986 0.00011 0.02930 0.00356 0.03321 1.82307 A50 1.79071 0.00012 0.02859 0.00416 0.03315 1.82386 A51 1.79025 0.00012 0.02870 0.00440 0.03348 1.82372 A52 2.01428 -0.00007 -0.02035 -0.00245 -0.02479 1.98949 A53 2.01445 -0.00009 -0.01976 -0.00338 -0.02505 1.98940 A54 2.01348 -0.00008 -0.02036 -0.00272 -0.02512 1.98837 A55 2.02937 -0.00002 -0.01188 -0.00137 -0.01409 2.01528 A56 2.02886 0.00000 -0.01214 -0.00054 -0.01360 2.01527 A57 1.78276 0.00011 0.02744 0.00379 0.03180 1.81456 A58 2.02443 0.00005 -0.00854 -0.00256 -0.01229 2.01214 A59 1.76564 -0.00009 0.01071 0.00119 0.01197 1.77760 A60 1.76268 -0.00007 0.01321 0.00187 0.01515 1.77783 A61 2.02940 -0.00001 -0.01210 -0.00096 -0.01405 2.01535 A62 2.02997 0.00000 -0.01201 -0.00058 -0.01354 2.01643 A63 1.77617 0.00015 0.03374 0.00520 0.03963 1.81580 A64 2.02155 0.00005 -0.00879 -0.00286 -0.01276 2.00879 A65 1.76669 -0.00008 0.01058 0.00138 0.01197 1.77865 A66 1.77092 -0.00013 0.00740 0.00012 0.00755 1.77847 A67 2.02962 0.00000 -0.01215 -0.00078 -0.01393 2.01569 A68 2.02928 0.00000 -0.01196 -0.00091 -0.01378 2.01550 A69 1.77958 0.00014 0.03049 0.00470 0.03582 1.81541 A70 2.02286 0.00004 -0.00779 -0.00339 -0.01235 2.01051 A71 1.76295 -0.00008 0.01252 0.00179 0.01436 1.77731 A72 1.76993 -0.00011 0.00735 0.00130 0.00871 1.77864 A73 1.61333 -0.00018 0.01051 -0.00161 0.00911 1.62244 A74 1.69976 0.00016 0.00662 0.00096 0.00778 1.70754 A75 1.99277 0.00006 -0.00335 -0.00153 -0.00523 1.98755 A76 1.63648 -0.00001 -0.00032 -0.00124 -0.00153 1.63495 A77 1.63529 -0.00002 0.00045 -0.00134 -0.00087 1.63442 A78 2.57667 0.00004 -0.00205 0.00254 0.00029 2.57696 A79 2.01217 0.00004 0.00578 -0.00108 0.00482 2.01699 A80 2.04725 -0.00010 -0.00792 0.00012 -0.00822 2.03902 A81 1.79677 0.00001 0.00054 0.00003 0.00070 1.79746 A82 2.01275 0.00002 0.00463 -0.00095 0.00386 2.01660 A83 1.73787 0.00003 -0.00923 0.00301 -0.00635 1.73151 A84 1.79133 0.00003 0.00511 -0.00014 0.00516 1.79649 A85 1.61198 -0.00018 0.01053 -0.00121 0.00950 1.62148 A86 1.69991 0.00015 0.00688 0.00112 0.00818 1.70809 A87 1.99440 0.00004 -0.00347 -0.00208 -0.00595 1.98845 A88 1.63649 -0.00001 0.00070 -0.00162 -0.00089 1.63560 A89 1.63520 -0.00001 -0.00030 -0.00094 -0.00124 1.63396 A90 2.58156 0.00000 -0.00470 0.00176 -0.00313 2.57843 A91 2.01218 0.00003 0.00503 -0.00062 0.00458 2.01676 A92 2.04637 -0.00008 -0.00766 0.00070 -0.00739 2.03897 A93 1.78655 0.00005 0.00747 0.00082 0.00847 1.79502 A94 2.01333 0.00002 0.00511 -0.00166 0.00357 2.01690 A95 1.74272 -0.00001 -0.01149 0.00200 -0.00960 1.73312 A96 1.79730 0.00001 0.00037 -0.00045 0.00004 1.79734 A97 1.61317 -0.00020 0.01024 -0.00170 0.00872 1.62189 A98 1.70035 0.00017 0.00620 0.00196 0.00836 1.70871 A99 1.99376 0.00005 -0.00296 -0.00222 -0.00555 1.98820 A100 1.61398 -0.00019 0.01067 -0.00140 0.00947 1.62346 A101 1.70043 0.00017 0.00763 0.00126 0.00908 1.70951 A102 1.99300 0.00004 -0.00294 -0.00215 -0.00539 1.98760 A103 1.61309 -0.00019 0.01111 -0.00188 0.00940 1.62250 A104 1.70100 0.00016 0.00713 0.00108 0.00843 1.70943 A105 1.99331 0.00004 -0.00349 -0.00207 -0.00589 1.98742 A106 1.63504 -0.00001 -0.00074 -0.00094 -0.00166 1.63337 A107 1.63578 -0.00002 0.00056 -0.00184 -0.00127 1.63452 A108 2.58750 -0.00003 -0.00797 0.00148 -0.00666 2.58084 A109 2.01270 0.00005 0.00554 -0.00094 0.00472 2.01742 A110 2.04553 -0.00009 -0.00845 0.00075 -0.00816 2.03736 A111 1.79212 0.00004 0.00424 0.00018 0.00456 1.79668 A112 2.01311 0.00001 0.00465 -0.00160 0.00323 2.01634 A113 1.74826 -0.00004 -0.01450 0.00184 -0.01276 1.73551 A114 1.78719 0.00006 0.00762 0.00064 0.00846 1.79565 A115 1.61250 -0.00019 0.01062 -0.00160 0.00919 1.62169 A116 1.70088 0.00017 0.00690 0.00158 0.00870 1.70958 A117 1.99458 0.00004 -0.00295 -0.00251 -0.00585 1.98873 A118 1.99772 -0.00006 -0.00838 -0.00189 -0.01067 1.98705 A119 1.99741 -0.00007 -0.00834 -0.00248 -0.01121 1.98620 A120 1.81222 0.00009 0.01065 0.00324 0.01398 1.82620 A121 1.99867 -0.00007 -0.00836 -0.00257 -0.01129 1.98738 A122 1.81205 0.00008 0.01113 0.00267 0.01393 1.82599 A123 1.81234 0.00009 0.01113 0.00316 0.01441 1.82676 A124 1.81917 0.00009 0.01267 0.00326 0.01580 1.83497 A125 2.03063 -0.00001 -0.00378 -0.00033 -0.00421 2.02642 A126 2.03447 -0.00003 -0.00627 -0.00105 -0.00736 2.02711 A127 1.77925 -0.00005 0.00111 -0.00039 0.00079 1.78004 A128 1.78054 -0.00006 0.00104 -0.00127 -0.00019 1.78036 A129 1.97032 0.00005 -0.00046 0.00017 -0.00052 1.96980 A130 1.97114 0.00005 -0.00480 -0.00137 -0.00642 1.96472 A131 2.11353 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-0.00154 -2.30717 D403 2.31201 0.00007 -0.00616 -0.00099 -0.00685 2.30516 D404 0.26783 -0.00003 -0.01696 -0.00317 -0.01962 0.24822 D405 -3.13769 -0.00002 -0.00382 -0.00079 -0.00450 3.14099 D406 -3.13804 0.00000 -0.00429 0.00002 -0.00420 3.14095 D407 -0.80850 -0.00003 -0.00987 -0.00091 -0.01124 -0.81973 D408 -0.80884 -0.00001 -0.01034 -0.00010 -0.01093 -0.81978 D409 0.80810 0.00002 0.01024 0.00018 0.01093 0.81902 D410 0.80775 0.00003 0.00977 0.00099 0.01123 0.81898 D411 0.74557 0.00001 0.01638 0.00162 0.01791 0.76348 D412 -2.92046 0.00010 0.00154 0.00177 0.00331 -2.91715 D413 -1.34980 0.00000 0.00579 -0.00033 0.00555 -1.34425 D414 1.26736 0.00010 -0.00905 -0.00018 -0.00905 1.25830 D415 -3.10246 -0.00032 -0.02078 -0.00395 -0.02511 -3.12758 D416 -0.48530 -0.00022 -0.03562 -0.00380 -0.03972 -0.52502 D417 -1.04045 -0.00009 -0.00883 -0.00080 -0.01019 -1.05064 D418 1.04102 0.00011 0.00844 0.00066 0.00946 1.05049 D419 0.26131 0.00006 -0.00933 0.00052 -0.00894 0.25237 D420 2.30523 0.00015 0.00179 0.00159 0.00305 2.30828 D421 -2.31227 -0.00007 0.00743 0.00006 0.00723 -2.30504 D422 -0.26835 0.00002 0.01854 0.00113 0.01922 -0.24913 D423 -0.75980 0.00006 -0.00519 -0.00019 -0.00524 -0.76504 D424 3.10531 0.00031 0.02111 0.00415 0.02549 3.13080 D425 1.35055 0.00000 -0.00386 0.00054 -0.00339 1.34716 D426 2.90708 -0.00004 0.00617 -0.00062 0.00561 2.91269 D427 0.48901 0.00021 0.03247 0.00372 0.03634 0.52535 D428 -1.26575 -0.00010 0.00751 0.00012 0.00746 -1.25830 D429 -0.26066 -0.00006 0.00872 -0.00064 0.00824 -0.25242 D430 -2.30525 -0.00014 -0.00293 -0.00163 -0.00421 -2.30947 D431 2.31077 0.00008 -0.00448 -0.00007 -0.00428 2.30650 D432 0.26618 -0.00001 -0.01614 -0.00106 -0.01673 0.24945 D433 -3.13870 -0.00001 -0.00331 0.00046 -0.00278 -3.14148 D434 3.14053 -0.00001 0.00009 -0.00058 -0.00046 3.14006 D435 -0.81082 -0.00002 -0.00770 -0.00007 -0.00825 -0.81907 D436 -0.81477 -0.00002 -0.00430 -0.00112 -0.00594 -0.82072 D437 0.80822 0.00003 0.01004 0.00156 0.01209 0.82031 D438 0.80427 0.00003 0.01344 0.00051 0.01440 0.81867 D439 0.75607 -0.00003 0.01009 0.00165 0.01159 0.76765 D440 -2.91043 0.00004 -0.00270 -0.00209 -0.00482 -2.91525 D441 -1.35078 0.00001 0.00501 0.00091 0.00598 -1.34480 D442 1.26591 0.00009 -0.00778 -0.00283 -0.01043 1.25548 D443 -3.10387 -0.00031 -0.02153 -0.00312 -0.02506 -3.12893 D444 -0.48718 -0.00023 -0.03431 -0.00686 -0.04146 -0.52865 D445 1.04205 0.00010 0.00716 0.00108 0.00869 1.05074 D446 -1.03917 -0.00011 -0.01006 -0.00086 -0.01145 -1.05062 D447 0.26132 0.00005 -0.00836 -0.00152 -0.01002 0.25130 D448 2.30592 0.00013 0.00213 0.00035 0.00213 2.30805 D449 -2.31069 -0.00006 0.00591 0.00229 0.00789 -2.30279 D450 -0.26609 0.00002 0.01640 0.00416 0.02005 -0.24604 D451 -1.36056 0.00002 -0.00173 -0.00085 -0.00247 -1.36303 D452 1.36166 -0.00001 0.00197 0.00173 0.00354 1.36521 D453 3.06474 0.00010 0.00667 0.00160 0.00848 3.07322 D454 -0.49622 0.00006 0.01037 0.00419 0.01449 -0.48173 D455 0.49585 -0.00006 -0.01036 -0.00302 -0.01335 0.48250 D456 -3.06511 -0.00009 -0.00666 -0.00044 -0.00735 -3.07245 D457 -1.36021 0.00002 -0.00206 -0.00161 -0.00352 -1.36373 D458 1.36035 -0.00001 0.00125 0.00145 0.00256 1.36290 D459 0.49717 -0.00006 -0.01028 -0.00453 -0.01474 0.48243 D460 -3.06545 -0.00009 -0.00697 -0.00147 -0.00866 -3.07412 D461 3.06600 0.00008 0.00686 -0.00012 0.00698 3.07297 D462 -0.49663 0.00005 0.01017 0.00294 0.01305 -0.48358 D463 1.36115 -0.00003 0.00265 -0.00018 0.00234 1.36350 D464 -1.36156 0.00002 -0.00141 -0.00033 -0.00159 -1.36315 D465 -0.49542 0.00005 0.01090 0.00279 0.01364 -0.48178 D466 3.06506 0.00011 0.00684 0.00263 0.00971 3.07477 D467 -3.06440 -0.00010 -0.00607 -0.00201 -0.00829 -3.07269 D468 0.49607 -0.00005 -0.01014 -0.00216 -0.01222 0.48385 D469 1.16506 -0.00003 0.00711 0.00134 0.00844 1.17349 D470 -0.52102 0.00026 0.02980 0.00521 0.03523 -0.48579 D471 -1.55817 0.00001 0.00420 -0.00150 0.00305 -1.55512 D472 3.03893 0.00030 0.02690 0.00236 0.02985 3.06878 D473 -1.16500 0.00002 -0.00793 -0.00269 -0.01062 -1.17562 D474 0.52016 -0.00028 -0.03024 -0.00673 -0.03714 0.48302 D475 1.55835 -0.00002 -0.00495 0.00020 -0.00511 1.55323 D476 -3.03967 -0.00032 -0.02726 -0.00384 -0.03164 -3.07131 D477 1.16437 -0.00003 0.00688 0.00299 0.00989 1.17426 D478 -0.52191 0.00028 0.03003 0.00709 0.03733 -0.48458 D479 -1.55726 0.00000 0.00452 -0.00029 0.00465 -1.55262 D480 3.03965 0.00032 0.02768 0.00382 0.03208 3.07173 D481 -1.16521 0.00004 -0.00669 -0.00133 -0.00802 -1.17323 D482 0.52076 -0.00028 -0.02982 -0.00620 -0.03625 0.48451 D483 1.55637 0.00000 -0.00422 0.00181 -0.00280 1.55357 D484 -3.04084 -0.00031 -0.02735 -0.00307 -0.03103 -3.07187 D485 -1.16550 0.00004 -0.00785 -0.00128 -0.00915 -1.17466 D486 0.52025 -0.00026 -0.03074 -0.00444 -0.03538 0.48488 D487 1.55836 -0.00001 -0.00481 -0.00070 -0.00591 1.55245 D488 -3.03907 -0.00031 -0.02771 -0.00386 -0.03213 -3.07120 D489 1.16609 -0.00004 0.00637 0.00149 0.00787 1.17396 D490 -0.51962 0.00026 0.03018 0.00434 0.03470 -0.48492 D491 -1.55781 0.00001 0.00348 0.00082 0.00468 -1.55313 D492 3.03967 0.00031 0.02729 0.00367 0.03151 3.07118 D493 0.71609 0.00019 0.00302 0.00117 0.00420 0.72029 D494 1.51495 0.00019 0.00737 -0.00001 0.00736 1.52231 D495 -1.07013 -0.00039 -0.04295 -0.00603 -0.04898 -1.11911 D496 2.32801 0.00009 -0.00430 -0.00063 -0.00530 2.32271 D497 3.12688 0.00010 0.00006 -0.00181 -0.00215 3.12473 D498 0.54180 -0.00048 -0.05027 -0.00783 -0.05849 0.48331 D499 -0.71595 -0.00018 -0.00385 -0.00001 -0.00381 -0.71976 D500 -2.32767 -0.00009 0.00431 0.00041 0.00514 -2.32253 D501 1.07028 0.00039 0.04246 0.00690 0.04938 1.11966 D502 -0.54144 0.00048 0.05062 0.00732 0.05833 -0.48311 D503 -1.51481 -0.00020 -0.00769 0.00073 -0.00691 -1.52172 D504 -3.12653 -0.00011 0.00047 0.00115 0.00204 -3.12449 D505 -0.71589 -0.00019 -0.00352 -0.00055 -0.00410 -0.71999 D506 -1.51515 -0.00020 -0.00632 -0.00051 -0.00679 -1.52195 D507 1.06946 0.00040 0.04325 0.00786 0.05116 1.12062 D508 -2.32627 -0.00010 0.00406 0.00097 0.00535 -2.32092 D509 -3.12553 -0.00011 0.00127 0.00101 0.00265 -3.12288 D510 -0.54092 0.00049 0.05083 0.00938 0.06060 -0.48031 D511 0.71603 0.00019 0.00338 -0.00006 0.00328 0.71931 D512 2.32832 0.00009 -0.00499 -0.00148 -0.00687 2.32146 D513 -1.07054 -0.00039 -0.04238 -0.00802 -0.05045 -1.12099 D514 0.54175 -0.00049 -0.05074 -0.00943 -0.06060 0.48116 D515 1.51378 0.00021 0.00749 0.00049 0.00791 1.52169 D516 3.12607 0.00011 -0.00088 -0.00093 -0.00224 3.12383 D517 -0.71587 -0.00019 -0.00373 -0.00115 -0.00485 -0.72073 D518 -1.51393 -0.00021 -0.00757 -0.00060 -0.00814 -1.52207 D519 1.07125 0.00038 0.04260 0.00642 0.04903 1.12028 D520 -2.32725 -0.00009 0.00401 0.00139 0.00582 -2.32143 D521 -3.12531 -0.00010 0.00017 0.00195 0.00253 -3.12278 D522 -0.54013 0.00049 0.05033 0.00896 0.05971 -0.48042 D523 0.71474 0.00019 0.00462 -0.00057 0.00405 0.71880 D524 2.32554 0.00010 -0.00381 -0.00039 -0.00452 2.32102 D525 -1.07127 -0.00039 -0.04233 -0.00808 -0.05044 -1.12172 D526 0.53953 -0.00048 -0.05076 -0.00789 -0.05902 0.48050 D527 1.51426 0.00020 0.00756 -0.00074 0.00676 1.52102 D528 3.12506 0.00011 -0.00086 -0.00056 -0.00182 3.12324 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.221454 0.001800 NO RMS Displacement 0.028421 0.001200 NO Predicted change in Energy=-1.022153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.493972 -0.007089 -0.003870 2 34 0 6.280580 1.959891 1.800347 3 34 0 6.274881 0.574137 -2.609837 4 34 0 6.272369 -2.556581 0.797421 5 48 0 4.916563 -2.608729 3.120230 6 34 0 6.227631 -1.143884 5.093803 7 48 0 4.438084 -1.557714 6.976458 8 48 0 4.913477 -3.925209 -1.078589 9 34 0 6.217267 -3.854370 -3.536918 10 48 0 4.423686 -5.270706 -4.839773 11 48 0 4.914457 -1.409278 -3.815235 12 48 0 4.925891 1.023807 3.927401 13 48 0 4.920347 2.886195 -2.859083 14 34 0 6.230668 4.977231 -1.569064 15 48 0 4.441254 6.817239 -2.143122 16 48 0 4.925159 3.998864 0.687264 17 34 0 2.451942 -0.002675 -0.001994 18 48 0 1.751798 -2.581199 0.808170 19 48 0 1.757860 1.986970 1.823943 20 48 0 1.753057 0.586871 -2.637720 21 34 0 2.296912 -1.354168 -4.451241 22 48 0 1.644977 -3.908814 -3.590968 23 34 0 2.019435 -5.886726 -5.408103 24 34 0 2.297662 -3.178984 3.397635 25 48 0 1.655294 -1.154896 5.177970 26 34 0 2.035044 -1.738220 7.798594 27 34 0 2.294384 -4.551218 -0.974610 28 34 0 2.308639 1.430379 4.421381 29 34 0 2.308539 4.527824 1.050029 30 48 0 1.655988 5.062645 -1.591141 31 34 0 2.039262 7.623381 -2.396885 32 34 0 2.301960 3.115919 -3.453057 33 48 0 -2.005845 0.002360 0.000761 34 34 0 -1.309521 -2.552120 0.801581 35 48 0 -2.510355 -2.729021 3.228121 36 34 0 -1.310948 -1.138084 5.115423 37 48 0 -2.823360 -1.613850 7.259214 38 34 0 -1.302278 1.972372 1.810129 39 48 0 -2.505544 1.106754 4.082937 40 34 0 -1.308602 0.581881 -2.611859 41 48 0 -2.516289 -1.428345 -3.978056 42 34 0 -1.324040 -3.860544 -3.546094 43 48 0 -2.844763 -5.475560 -5.027437 44 48 0 -2.515482 -4.083520 -1.085327 45 48 0 -2.505604 4.160378 0.752124 46 34 0 -1.308466 4.998469 -1.568894 47 48 0 -2.817856 7.097538 -2.227140 48 48 0 -2.507980 2.984918 -2.995462 49 34 0 -4.974969 0.006593 0.004995 50 48 0 -5.427224 -2.596682 0.822641 51 48 0 -5.422532 2.016415 1.849411 52 48 0 -5.428641 0.599191 -2.657189 53 34 0 -5.161720 -4.576719 -0.976886 54 48 0 -5.619200 -3.968384 -3.641365 55 34 0 -5.317478 -5.926436 -5.439113 56 34 0 -5.164260 -1.364137 -4.475189 57 34 0 -5.157803 -3.190270 3.430808 58 48 0 -5.604747 -1.166170 5.269631 59 34 0 -5.294613 -1.743031 7.862216 60 34 0 -5.151336 1.446153 4.462304 61 34 0 -5.149978 4.571611 1.058363 62 48 0 -5.601787 5.153835 -1.614256 63 34 0 -5.288589 7.686957 -2.413238 64 34 0 -5.155617 3.147044 -3.472816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033080 0.0028329 0.0028326 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12062.5497643876 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44502 LenP2D= 88125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11328423 A.U. after 15 cycles Convg = 0.4695D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44502 LenP2D= 88125. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000116208 -0.000420234 0.000159308 2 34 -0.000312907 0.000619927 -0.000318083 3 34 -0.000323222 0.000758575 -0.000173766 4 34 -0.000177645 0.000836527 -0.000187231 5 48 0.000621464 -0.000553414 0.000015299 6 34 -0.000507025 0.000817785 -0.000192699 7 48 0.000236144 -0.000205844 -0.000038513 8 48 0.000101909 -0.000581740 0.000647897 9 34 -0.000294636 0.000799962 -0.000428851 10 48 0.000085617 -0.000221660 0.000214050 11 48 0.000326930 -0.000495896 0.000595831 12 48 0.000608033 -0.000498767 -0.000053650 13 48 -0.000071476 -0.000873680 -0.000105465 14 34 -0.000210461 0.000886370 -0.000158560 15 48 -0.000015106 -0.000224155 -0.000042307 16 48 -0.000104604 -0.000773255 -0.000000378 17 34 -0.000182801 -0.000078025 -0.000171153 18 48 0.000889716 -0.000113451 0.000695459 19 48 0.000284295 -0.000744278 -0.000478883 20 48 -0.000339395 -0.000619122 0.000622904 21 34 0.000080908 -0.000035076 -0.001103471 22 48 -0.000009703 0.000463362 0.000195254 23 34 0.000122736 -0.000261228 -0.000270204 24 34 -0.000801919 -0.000167714 0.000098098 25 48 0.000170761 0.000384947 -0.000165519 26 34 -0.000265452 -0.000267526 0.000265464 27 34 -0.000164846 -0.000190919 -0.000888776 28 34 -0.000812378 0.000047904 0.000553908 29 34 0.000503576 0.000562591 0.000561142 30 48 -0.000373747 0.000095890 -0.000075224 31 34 0.000342205 -0.000012101 0.000270465 32 34 0.000695140 0.000430867 0.000046707 33 48 -0.000393838 0.000906751 -0.000252128 34 34 -0.000069005 -0.000212537 0.000040833 35 48 -0.000006266 0.000320640 0.000160578 36 34 0.000593096 0.000208953 -0.000365793 37 48 -0.000405196 -0.000562977 0.000426739 38 34 -0.000035682 -0.000171986 0.000090679 39 48 -0.000200855 0.000069171 -0.000213626 40 34 0.000154611 -0.000113133 -0.000088100 41 48 -0.000227045 0.000236101 0.000012416 42 34 -0.000019048 0.000070131 0.000520278 43 48 0.000251477 -0.000595947 -0.000432731 44 48 0.000019461 0.000247288 -0.000065302 45 48 0.000024372 0.000259180 -0.000070610 46 34 -0.000340991 -0.000057218 -0.000307026 47 48 0.000618121 -0.000284262 0.000376846 48 48 -0.000210959 0.000289743 0.000081232 49 34 -0.000181021 0.000153587 -0.000162905 50 48 0.000071232 -0.000126538 0.000023841 51 48 0.000073200 -0.000056768 0.000069309 52 48 0.000173115 -0.000136691 0.000019161 53 34 -0.000193786 0.000107879 0.000239626 54 48 0.000205064 -0.000307602 -0.000254053 55 34 -0.000120800 0.000328228 0.000343277 56 34 0.000069275 0.000102943 0.000208348 57 34 0.000160736 -0.000039216 -0.000300590 58 48 -0.000134767 -0.000257191 0.000219148 59 34 0.000134680 0.000310690 -0.000180244 60 34 0.000219376 0.000121286 0.000031248 61 34 -0.000250820 -0.000007260 -0.000054381 62 48 0.000288487 -0.000128676 0.000218710 63 34 -0.000369583 0.000134154 -0.000194740 64 34 -0.000114955 -0.000175345 -0.000229095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103471 RMS 0.000363773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000659711 RMS 0.000119208 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.40D-03 DEPred=-1.02D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 6.28D-01 DXNew= 2.4000D+00 1.8837D+00 Trust test= 1.37D+00 RLast= 6.28D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00484 0.00921 0.00924 0.00925 0.01321 Eigenvalues --- 0.01323 0.01366 0.01367 0.01382 0.01385 Eigenvalues --- 0.01387 0.01465 0.01512 0.01551 0.01752 Eigenvalues --- 0.01930 0.01943 0.01944 0.02087 0.02089 Eigenvalues --- 0.02146 0.02149 0.02679 0.02829 0.02856 Eigenvalues --- 0.02925 0.02933 0.03078 0.03080 0.03093 Eigenvalues --- 0.03248 0.03250 0.03253 0.03478 0.03687 Eigenvalues --- 0.03689 0.03769 0.03800 0.03800 0.03900 Eigenvalues --- 0.03901 0.03990 0.03993 0.04055 0.04168 Eigenvalues --- 0.04178 0.04179 0.04330 0.04524 0.04596 Eigenvalues --- 0.04683 0.04685 0.04788 0.04790 0.05115 Eigenvalues --- 0.05221 0.05225 0.05258 0.05426 0.05428 Eigenvalues --- 0.05457 0.05576 0.05577 0.05668 0.05764 Eigenvalues --- 0.05954 0.05955 0.06008 0.06008 0.06113 Eigenvalues --- 0.06157 0.06172 0.06174 0.06253 0.06331 Eigenvalues --- 0.06332 0.06332 0.06364 0.06377 0.06381 Eigenvalues --- 0.06420 0.06421 0.06511 0.06529 0.06573 Eigenvalues --- 0.06581 0.06588 0.06598 0.06602 0.06610 Eigenvalues --- 0.06667 0.06668 0.06736 0.06737 0.06804 Eigenvalues --- 0.06860 0.06891 0.06894 0.06984 0.06985 Eigenvalues --- 0.07043 0.07139 0.07141 0.07194 0.07242 Eigenvalues --- 0.07256 0.07256 0.07299 0.07300 0.07311 Eigenvalues --- 0.07311 0.07353 0.07413 0.07414 0.07466 Eigenvalues --- 0.07509 0.07509 0.07541 0.07542 0.07692 Eigenvalues --- 0.07693 0.07747 0.07753 0.07782 0.07783 Eigenvalues --- 0.07953 0.07971 0.07971 0.08025 0.08148 Eigenvalues --- 0.08149 0.08184 0.08311 0.08534 0.08535 Eigenvalues --- 0.08597 0.08623 0.08641 0.08815 0.08816 Eigenvalues --- 0.08899 0.08901 0.09091 0.09148 0.09167 Eigenvalues --- 0.09257 0.09259 0.09314 0.09349 0.09351 Eigenvalues --- 0.09656 0.09663 0.10136 0.10168 0.10171 Eigenvalues --- 0.10263 0.10393 0.10395 0.10533 0.10537 Eigenvalues --- 0.10795 0.10800 0.10934 0.11017 0.11368 Eigenvalues --- 0.11710 0.11712 0.11719 0.12001 0.12007 Eigenvalues --- 0.12605 0.12611 0.13394 0.13397 0.13588 Eigenvalues --- 0.13599 0.13794 0.13796 0.13985 0.14528 Eigenvalues --- 0.14533 0.16026 0.16273 0.16278 0.16524 Eigenvalues --- 0.16525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.43261030D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38764 -1.23958 0.85261 0.15505 -0.15572 Iteration 1 RMS(Cart)= 0.00427453 RMS(Int)= 0.00008386 Iteration 2 RMS(Cart)= 0.00001400 RMS(Int)= 0.00008310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008310 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25839 -0.00017 -0.00025 -0.00335 -0.00368 5.25471 R2 5.25694 -0.00008 -0.00170 -0.00019 -0.00197 5.25498 R3 5.26005 -0.00021 -0.00021 -0.00416 -0.00445 5.25561 R4 5.74861 -0.00028 -0.01066 -0.00690 -0.01729 5.73132 R5 5.08326 -0.00029 -0.00335 -0.00026 -0.00372 5.07954 R6 5.08246 -0.00028 -0.00327 -0.00017 -0.00356 5.07890 R7 5.08392 -0.00035 -0.00296 -0.00123 -0.00431 5.07961 R8 5.08561 -0.00040 -0.00201 -0.00347 -0.00561 5.08000 R9 5.08346 -0.00032 -0.00315 -0.00092 -0.00419 5.07927 R10 5.08443 -0.00039 -0.00241 -0.00277 -0.00530 5.07913 R11 5.26405 -0.00024 -0.00006 -0.00277 -0.00284 5.26121 R12 5.09203 0.00015 -0.00085 0.00216 0.00125 5.09327 R13 4.97042 -0.00037 -0.00354 -0.00134 -0.00491 4.96551 R14 5.26210 -0.00018 -0.00005 -0.00167 -0.00172 5.26038 R15 6.30748 -0.00001 -0.00562 -0.00199 -0.00758 6.29990 R16 4.81160 -0.00008 0.00011 -0.00044 -0.00034 4.81126 R17 5.26019 -0.00012 -0.00088 0.00072 -0.00017 5.26002 R18 5.09257 0.00014 -0.00064 0.00193 0.00122 5.09380 R19 4.97123 -0.00038 -0.00323 -0.00196 -0.00522 4.96601 R20 5.26188 -0.00016 -0.00032 -0.00074 -0.00107 5.26081 R21 6.30599 0.00002 -0.00515 -0.00170 -0.00682 6.29917 R22 4.81154 -0.00010 0.00028 -0.00082 -0.00055 4.81098 R23 5.09143 0.00016 -0.00123 0.00305 0.00177 5.09319 R24 5.09151 0.00017 -0.00100 0.00266 0.00161 5.09312 R25 5.26197 -0.00017 -0.00052 -0.00114 -0.00166 5.26031 R26 5.09229 0.00014 -0.00061 0.00170 0.00103 5.09332 R27 4.97008 -0.00032 -0.00416 -0.00003 -0.00422 4.96586 R28 5.26165 -0.00013 -0.00027 -0.00037 -0.00064 5.26101 R29 6.30755 -0.00004 -0.00501 -0.00342 -0.00839 6.29916 R30 4.81188 -0.00009 0.00016 -0.00075 -0.00060 4.81128 R31 5.09108 0.00016 -0.00062 0.00201 0.00133 5.09242 R32 5.27614 -0.00022 0.00258 -0.00475 -0.00244 5.27371 R33 5.26908 0.00002 -0.00060 0.00257 0.00172 5.27080 R34 5.27198 -0.00001 0.00016 0.00149 0.00140 5.27339 R35 5.12692 0.00049 0.00454 0.00250 0.00711 5.13403 R36 5.12450 0.00061 0.00406 0.00487 0.00901 5.13351 R37 5.78533 0.00028 -0.01213 0.00575 -0.00633 5.77900 R38 5.12664 0.00054 0.00409 0.00426 0.00845 5.13509 R39 5.12605 0.00055 0.00362 0.00486 0.00857 5.13461 R40 5.78295 0.00031 -0.01184 0.00696 -0.00482 5.77812 R41 5.12400 0.00066 0.00324 0.00693 0.01027 5.13428 R42 5.12745 0.00048 0.00477 0.00262 0.00748 5.13493 R43 5.78591 0.00027 -0.01183 0.00521 -0.00657 5.77934 R44 5.24082 -0.00008 0.00176 -0.00339 -0.00156 5.23926 R45 5.12472 0.00039 0.00918 -0.00103 0.00815 5.13287 R46 5.23687 0.00012 0.00058 0.00106 0.00172 5.23859 R47 5.61201 -0.00012 -0.01149 -0.00469 -0.01623 5.59578 R48 5.23668 0.00013 0.00033 0.00192 0.00233 5.23900 R49 5.12396 0.00046 0.00839 0.00075 0.00913 5.13310 R50 5.23796 0.00000 0.00041 -0.00051 -0.00003 5.23793 R51 5.60672 -0.00004 -0.01153 -0.00296 -0.01454 5.59218 R52 5.23956 0.00006 0.00134 -0.00020 0.00120 5.24077 R53 5.12443 0.00043 0.00817 0.00062 0.00879 5.13322 R54 5.23483 0.00020 -0.00004 0.00382 0.00386 5.23870 R55 5.60348 -0.00001 -0.01105 -0.00288 -0.01399 5.58949 R56 5.22725 -0.00002 0.00414 -0.00067 0.00357 5.23082 R57 5.22664 0.00001 0.00329 0.00070 0.00407 5.23072 R58 5.22596 0.00004 0.00281 0.00074 0.00364 5.22960 R59 5.61084 -0.00016 -0.00657 -0.00253 -0.00918 5.60167 R60 5.12719 0.00000 0.00168 -0.00134 0.00040 5.12758 R61 5.12668 0.00003 0.00078 0.00083 0.00167 5.12835 R62 5.18611 -0.00010 0.00151 -0.00308 -0.00141 5.18470 R63 5.09274 -0.00016 -0.00293 -0.00010 -0.00295 5.08979 R64 5.03873 0.00027 0.00091 0.00418 0.00504 5.04377 R65 5.18639 -0.00011 0.00280 -0.00413 -0.00117 5.18522 R66 6.51749 0.00033 0.00512 0.00781 0.01284 6.53034 R67 4.81320 0.00015 0.00311 -0.00041 0.00268 4.81588 R68 5.12767 0.00000 0.00159 -0.00101 0.00064 5.12831 R69 5.12487 0.00011 0.00055 0.00238 0.00300 5.12787 R70 5.09151 -0.00012 -0.00285 0.00067 -0.00210 5.08942 R71 5.12879 -0.00006 0.00169 -0.00191 -0.00016 5.12863 R72 5.12679 0.00003 0.00144 -0.00042 0.00110 5.12788 R73 5.18338 0.00000 0.00113 -0.00046 0.00084 5.18421 R74 5.09281 -0.00021 -0.00269 -0.00084 -0.00345 5.08936 R75 5.04074 0.00014 0.00190 0.00092 0.00277 5.04351 R76 5.18372 0.00001 0.00079 0.00017 0.00111 5.18483 R77 6.51621 0.00035 0.00624 0.00686 0.01302 6.52923 R78 4.81309 0.00013 0.00287 -0.00065 0.00220 4.81529 R79 5.09090 -0.00012 -0.00356 0.00216 -0.00134 5.08957 R80 5.18304 0.00000 0.00125 -0.00038 0.00104 5.18408 R81 5.09021 -0.00012 -0.00320 0.00148 -0.00164 5.08858 R82 5.04158 0.00011 0.00134 0.00110 0.00238 5.04396 R83 5.18499 -0.00005 0.00127 -0.00170 -0.00027 5.18472 R84 6.51993 0.00033 0.00636 0.00677 0.01305 6.53298 R85 4.81289 0.00018 0.00302 0.00001 0.00301 4.81590 R86 5.09320 -0.00024 -0.00205 -0.00224 -0.00421 5.08899 R87 5.22677 -0.00012 0.00148 -0.00202 -0.00054 5.22623 R88 5.22384 -0.00001 -0.00045 0.00189 0.00142 5.22526 R89 5.22475 -0.00002 -0.00036 0.00186 0.00148 5.22623 R90 5.08099 -0.00012 -0.00068 -0.00080 -0.00149 5.07949 R91 5.08033 -0.00008 -0.00160 0.00122 -0.00039 5.07994 R92 5.07980 -0.00004 -0.00200 0.00202 -0.00001 5.07979 R93 5.08089 -0.00009 -0.00125 0.00034 -0.00094 5.07995 R94 5.08111 -0.00011 -0.00146 -0.00008 -0.00157 5.07954 R95 5.08169 -0.00012 -0.00121 -0.00031 -0.00154 5.08016 R96 5.23656 0.00013 0.00035 0.00233 0.00259 5.23915 R97 5.05547 -0.00039 -0.00255 -0.00257 -0.00510 5.05037 R98 5.23844 0.00005 0.00111 -0.00019 0.00081 5.23925 R99 5.23628 0.00017 -0.00012 0.00361 0.00340 5.23968 R100 5.05319 -0.00025 -0.00309 -0.00001 -0.00309 5.05010 R101 5.23751 0.00011 0.00049 0.00147 0.00185 5.23936 R102 5.23901 0.00007 0.00118 0.00017 0.00124 5.24025 R103 5.05415 -0.00030 -0.00279 -0.00106 -0.00383 5.05032 R104 5.23714 0.00012 0.00030 0.00180 0.00200 5.23914 A1 1.96097 0.00007 -0.00028 0.00081 0.00051 1.96148 A2 1.96248 0.00004 0.00021 -0.00035 -0.00016 1.96233 A3 1.85590 -0.00006 0.00022 -0.00044 -0.00021 1.85570 A4 1.96334 0.00005 -0.00041 0.00060 0.00017 1.96351 A5 1.85562 -0.00006 0.00009 -0.00029 -0.00018 1.85544 A6 1.85542 -0.00007 0.00024 -0.00047 -0.00022 1.85520 A7 1.69547 0.00011 -0.00064 0.00121 0.00065 1.69612 A8 1.69622 0.00009 -0.00064 0.00108 0.00052 1.69674 A9 1.91482 0.00006 -0.00163 -0.00028 -0.00177 1.91305 A10 1.69485 0.00011 -0.00050 0.00162 0.00121 1.69606 A11 1.69609 0.00009 -0.00004 0.00057 0.00060 1.69669 A12 1.91492 0.00007 -0.00188 0.00018 -0.00155 1.91337 A13 1.69651 0.00009 -0.00001 0.00058 0.00065 1.69716 A14 1.69507 0.00010 -0.00009 0.00096 0.00095 1.69602 A15 1.91522 0.00008 -0.00170 -0.00016 -0.00170 1.91352 A16 1.94374 0.00020 -0.00005 0.00189 0.00188 1.94562 A17 2.19303 0.00005 0.00211 0.00074 0.00274 2.19577 A18 2.08954 -0.00027 -0.00222 -0.00233 -0.00447 2.08507 A19 1.67514 0.00027 0.00113 0.00183 0.00291 1.67806 A20 1.46316 0.00013 0.00126 0.00011 0.00136 1.46452 A21 1.67523 0.00025 0.00167 0.00122 0.00284 1.67807 A22 1.73410 -0.00012 -0.00018 0.00001 -0.00018 1.73393 A23 2.65599 -0.00002 0.00237 0.00047 0.00284 2.65883 A24 1.94580 0.00020 0.00012 0.00153 0.00170 1.94750 A25 2.19213 0.00006 0.00254 0.00033 0.00275 2.19488 A26 2.08887 -0.00029 -0.00248 -0.00235 -0.00474 2.08412 A27 1.67533 0.00027 0.00172 0.00110 0.00278 1.67811 A28 1.46205 0.00015 0.00032 0.00201 0.00232 1.46437 A29 1.67526 0.00024 0.00159 0.00105 0.00260 1.67786 A30 1.73418 -0.00013 -0.00014 -0.00010 -0.00025 1.73393 A31 2.65645 -0.00004 0.00250 -0.00005 0.00246 2.65891 A32 1.94551 0.00017 0.00030 0.00086 0.00118 1.94670 A33 2.19194 0.00008 0.00239 0.00069 0.00297 2.19491 A34 2.08992 -0.00028 -0.00202 -0.00268 -0.00462 2.08529 A35 1.94625 0.00017 0.00020 0.00125 0.00148 1.94773 A36 2.19158 0.00008 0.00241 0.00094 0.00324 2.19482 A37 2.08838 -0.00027 -0.00243 -0.00206 -0.00442 2.08397 A38 1.94486 0.00019 0.00023 0.00145 0.00172 1.94658 A39 2.19287 0.00007 0.00231 0.00067 0.00287 2.19574 A40 2.08903 -0.00028 -0.00244 -0.00220 -0.00456 2.08447 A41 1.67507 0.00028 0.00144 0.00139 0.00278 1.67785 A42 1.46150 0.00016 0.00043 0.00163 0.00205 1.46355 A43 1.67468 0.00025 0.00169 0.00120 0.00285 1.67753 A44 1.73542 -0.00013 0.00002 -0.00028 -0.00026 1.73516 A45 2.65739 -0.00003 0.00243 0.00037 0.00281 2.66020 A46 1.94493 0.00018 0.00023 0.00127 0.00153 1.94646 A47 2.19271 0.00008 0.00251 0.00056 0.00295 2.19567 A48 2.08923 -0.00028 -0.00216 -0.00236 -0.00444 2.08479 A49 1.82307 0.00001 0.00194 0.00159 0.00347 1.82653 A50 1.82386 -0.00001 0.00221 0.00098 0.00312 1.82698 A51 1.82372 -0.00001 0.00249 0.00054 0.00297 1.82669 A52 1.98949 -0.00001 -0.00196 -0.00107 -0.00259 1.98690 A53 1.98940 0.00001 -0.00244 -0.00048 -0.00248 1.98693 A54 1.98837 0.00000 -0.00210 -0.00091 -0.00257 1.98580 A55 2.01528 0.00008 -0.00055 0.00106 0.00053 2.01580 A56 2.01527 0.00005 -0.00012 0.00021 0.00011 2.01538 A57 1.81456 0.00000 0.00243 0.00116 0.00345 1.81801 A58 2.01214 -0.00004 -0.00090 -0.00127 -0.00222 2.00992 A59 1.77760 -0.00008 -0.00022 -0.00075 -0.00096 1.77664 A60 1.77783 -0.00006 0.00012 -0.00045 -0.00032 1.77751 A61 2.01535 0.00006 -0.00037 0.00056 0.00021 2.01556 A62 2.01643 0.00005 -0.00022 0.00042 0.00022 2.01665 A63 1.81580 -0.00001 0.00328 0.00060 0.00372 1.81952 A64 2.00879 0.00001 -0.00100 -0.00036 -0.00142 2.00737 A65 1.77865 -0.00008 -0.00006 -0.00088 -0.00092 1.77773 A66 1.77847 -0.00008 -0.00087 -0.00063 -0.00148 1.77699 A67 2.01569 0.00005 -0.00022 0.00030 0.00008 2.01577 A68 2.01550 0.00007 -0.00027 0.00068 0.00040 2.01590 A69 1.81541 -0.00001 0.00292 0.00067 0.00345 1.81886 A70 2.01051 -0.00002 -0.00144 -0.00018 -0.00169 2.00882 A71 1.77731 -0.00006 0.00010 -0.00066 -0.00055 1.77676 A72 1.77864 -0.00008 -0.00012 -0.00116 -0.00126 1.77738 A73 1.62244 -0.00022 -0.00151 -0.00203 -0.00346 1.61899 A74 1.70754 0.00009 0.00039 0.00143 0.00175 1.70929 A75 1.98755 -0.00005 -0.00041 -0.00138 -0.00179 1.98576 A76 1.63495 -0.00004 -0.00024 -0.00061 -0.00083 1.63412 A77 1.63442 -0.00004 -0.00037 -0.00080 -0.00115 1.63327 A78 2.57696 0.00012 0.00115 0.00071 0.00180 2.57876 A79 2.01699 -0.00007 0.00000 -0.00100 -0.00102 2.01597 A80 2.03902 0.00006 -0.00015 0.00140 0.00128 2.04030 A81 1.79746 -0.00004 -0.00020 -0.00037 -0.00057 1.79689 A82 2.01660 -0.00005 0.00000 -0.00083 -0.00089 2.01572 A83 1.73151 0.00016 0.00081 0.00063 0.00141 1.73293 A84 1.79649 -0.00003 -0.00025 0.00033 0.00006 1.79655 A85 1.62148 -0.00020 -0.00132 -0.00194 -0.00317 1.61830 A86 1.70809 0.00008 0.00061 0.00094 0.00148 1.70956 A87 1.98845 -0.00005 -0.00072 -0.00132 -0.00203 1.98642 A88 1.63560 -0.00005 -0.00030 -0.00117 -0.00145 1.63415 A89 1.63396 -0.00004 -0.00006 -0.00085 -0.00089 1.63307 A90 2.57843 0.00011 0.00070 0.00070 0.00135 2.57978 A91 2.01676 -0.00004 0.00026 -0.00078 -0.00059 2.01617 A92 2.03897 0.00004 0.00040 0.00068 0.00111 2.04009 A93 1.79502 -0.00001 0.00019 0.00062 0.00077 1.79579 A94 2.01690 -0.00007 -0.00046 -0.00089 -0.00136 2.01554 A95 1.73312 0.00015 0.00031 0.00058 0.00087 1.73399 A96 1.79734 -0.00003 -0.00069 0.00026 -0.00042 1.79692 A97 1.62189 -0.00020 -0.00185 -0.00120 -0.00297 1.61892 A98 1.70871 0.00009 0.00087 0.00091 0.00171 1.71041 A99 1.98820 -0.00004 -0.00061 -0.00122 -0.00181 1.98639 A100 1.62346 -0.00023 -0.00151 -0.00243 -0.00387 1.61959 A101 1.70951 0.00008 0.00076 0.00058 0.00126 1.71077 A102 1.98760 -0.00004 -0.00049 -0.00145 -0.00194 1.98567 A103 1.62250 -0.00022 -0.00181 -0.00180 -0.00354 1.61896 A104 1.70943 0.00008 0.00043 0.00088 0.00124 1.71067 A105 1.98742 -0.00003 -0.00056 -0.00121 -0.00175 1.98567 A106 1.63337 -0.00003 -0.00019 -0.00040 -0.00057 1.63280 A107 1.63452 -0.00004 -0.00050 -0.00095 -0.00144 1.63308 A108 2.58084 0.00008 0.00049 0.00006 0.00050 2.58134 A109 2.01742 -0.00007 0.00023 -0.00147 -0.00127 2.01616 A110 2.03736 0.00005 0.00010 0.00110 0.00123 2.03860 A111 1.79668 -0.00002 -0.00004 0.00044 0.00039 1.79708 A112 2.01634 -0.00004 -0.00046 -0.00001 -0.00052 2.01582 A113 1.73551 0.00011 0.00015 -0.00018 -0.00004 1.73547 A114 1.79565 -0.00002 0.00019 0.00025 0.00041 1.79606 A115 1.62169 -0.00021 -0.00154 -0.00179 -0.00323 1.61846 A116 1.70958 0.00008 0.00084 0.00061 0.00137 1.71095 A117 1.98873 -0.00005 -0.00093 -0.00111 -0.00202 1.98671 A118 1.98705 -0.00008 -0.00116 -0.00236 -0.00348 1.98357 A119 1.98620 -0.00006 -0.00159 -0.00175 -0.00328 1.98293 A120 1.82620 0.00008 0.00181 0.00239 0.00419 1.83039 A121 1.98738 -0.00006 -0.00166 -0.00171 -0.00332 1.98406 A122 1.82599 0.00009 0.00165 0.00268 0.00432 1.83030 A123 1.82676 0.00007 0.00182 0.00217 0.00397 1.83073 A124 1.83497 0.00009 0.00146 0.00260 0.00412 1.83909 A125 2.02642 0.00004 0.00033 0.00025 0.00054 2.02697 A126 2.02711 0.00000 0.00016 -0.00055 -0.00043 2.02668 A127 1.78004 -0.00006 -0.00077 -0.00156 -0.00233 1.77771 A128 1.78036 -0.00007 -0.00154 -0.00039 -0.00193 1.77842 A129 1.96980 -0.00001 0.00017 -0.00026 -0.00016 1.96964 A130 1.96472 -0.00001 -0.00047 -0.00015 -0.00075 1.96397 A131 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0.00002 0.00054 0.00015 0.00069 2.30585 D404 0.24822 -0.00001 -0.00040 -0.00058 -0.00106 0.24715 D405 3.14099 0.00001 -0.00037 0.00063 0.00025 3.14124 D406 3.14095 0.00001 0.00041 0.00034 0.00072 -3.14152 D407 -0.81973 0.00001 0.00009 -0.00026 -0.00016 -0.81989 D408 -0.81978 0.00001 0.00087 -0.00055 0.00031 -0.81947 D409 0.81902 0.00001 -0.00022 0.00139 0.00116 0.82019 D410 0.81898 0.00001 0.00056 0.00110 0.00164 0.82062 D411 0.76348 0.00006 -0.00073 0.00277 0.00206 0.76554 D412 -2.91715 0.00011 0.00126 0.00043 0.00175 -2.91540 D413 -1.34425 -0.00004 -0.00131 0.00058 -0.00071 -1.34496 D414 1.25830 0.00002 0.00068 -0.00176 -0.00102 1.25728 D415 -3.12758 -0.00015 -0.00342 -0.00175 -0.00520 -3.13277 D416 -0.52502 -0.00010 -0.00143 -0.00409 -0.00550 -0.53053 D417 -1.05064 -0.00002 -0.00132 -0.00077 -0.00199 -1.05263 D418 1.05049 0.00002 0.00092 0.00088 0.00171 1.05219 D419 0.25237 0.00003 0.00123 -0.00193 -0.00062 0.25175 D420 2.30828 0.00008 0.00185 -0.00056 0.00145 2.30973 D421 -2.30504 -0.00002 -0.00102 0.00106 0.00003 -2.30501 D422 -0.24913 0.00002 -0.00040 0.00243 0.00211 -0.24702 D423 -0.76504 -0.00004 0.00170 -0.00246 -0.00078 -0.76582 D424 3.13080 0.00015 0.00312 0.00155 0.00475 3.13555 D425 1.34716 0.00001 0.00143 -0.00117 0.00026 1.34741 D426 2.91269 -0.00007 -0.00063 0.00078 0.00006 2.91275 D427 0.52535 0.00012 0.00078 0.00479 0.00559 0.53094 D428 -1.25830 -0.00002 -0.00091 0.00208 0.00110 -1.25720 D429 -0.25242 -0.00003 -0.00128 0.00227 0.00090 -0.25152 D430 -2.30947 -0.00007 -0.00188 0.00082 -0.00124 -2.31070 D431 2.30650 0.00000 0.00130 -0.00168 -0.00037 2.30613 D432 0.24945 -0.00004 0.00070 -0.00312 -0.00251 0.24694 D433 -3.14148 -0.00001 0.00026 -0.00072 -0.00047 3.14123 D434 3.14006 0.00003 0.00040 0.00082 0.00122 3.14129 D435 -0.81907 -0.00002 0.00076 -0.00150 -0.00075 -0.81983 D436 -0.82072 0.00001 0.00090 0.00004 0.00094 -0.81977 D437 0.82031 0.00000 0.00049 0.00025 0.00074 0.82105 D438 0.81867 0.00003 0.00063 0.00179 0.00243 0.82110 D439 0.76765 0.00003 -0.00048 0.00054 0.00008 0.76773 D440 -2.91525 0.00010 -0.00067 0.00229 0.00170 -2.91355 D441 -1.34480 -0.00003 -0.00027 -0.00105 -0.00131 -1.34611 D442 1.25548 0.00004 -0.00046 0.00070 0.00031 1.25579 D443 -3.12893 -0.00015 -0.00256 -0.00347 -0.00609 -3.13502 D444 -0.52865 -0.00008 -0.00275 -0.00173 -0.00447 -0.53311 D445 1.05074 0.00003 0.00096 0.00059 0.00146 1.05219 D446 -1.05062 0.00000 -0.00152 -0.00071 -0.00210 -1.05272 D447 0.25130 0.00005 -0.00003 0.00066 0.00071 0.25201 D448 2.30805 0.00009 0.00067 0.00172 0.00254 2.31059 D449 -2.30279 -0.00003 0.00010 -0.00109 -0.00100 -2.30379 D450 -0.24604 0.00001 0.00079 -0.00003 0.00083 -0.24521 D451 -1.36303 0.00000 -0.00127 -0.00045 -0.00173 -1.36476 D452 1.36521 -0.00002 0.00161 -0.00087 0.00076 1.36596 D453 3.07322 0.00006 0.00103 0.00152 0.00256 3.07579 D454 -0.48173 0.00004 0.00391 0.00110 0.00505 -0.47668 D455 0.48250 -0.00007 -0.00318 -0.00313 -0.00635 0.47615 D456 -3.07245 -0.00009 -0.00030 -0.00355 -0.00386 -3.07631 D457 -1.36373 0.00002 -0.00150 0.00084 -0.00067 -1.36441 D458 1.36290 -0.00001 0.00152 -0.00017 0.00136 1.36426 D459 0.48243 -0.00004 -0.00398 -0.00094 -0.00496 0.47748 D460 -3.07412 -0.00007 -0.00097 -0.00195 -0.00292 -3.07704 D461 3.07297 0.00011 0.00012 0.00401 0.00415 3.07712 D462 -0.48358 0.00007 0.00314 0.00300 0.00618 -0.47739 D463 1.36350 0.00000 0.00052 0.00122 0.00176 1.36525 D464 -1.36315 0.00001 -0.00068 -0.00062 -0.00131 -1.36445 D465 -0.48178 0.00006 0.00290 0.00319 0.00613 -0.47565 D466 3.07477 0.00007 0.00170 0.00135 0.00306 3.07783 D467 -3.07269 -0.00007 -0.00139 -0.00143 -0.00284 -3.07553 D468 0.48385 -0.00007 -0.00259 -0.00327 -0.00590 0.47795 D469 1.17349 0.00001 0.00109 0.00191 0.00301 1.17650 D470 -0.48579 0.00012 0.00456 0.00409 0.00861 -0.47718 D471 -1.55512 0.00002 -0.00182 0.00230 0.00043 -1.55469 D472 3.06878 0.00013 0.00165 0.00448 0.00604 3.07482 D473 -1.17562 0.00002 -0.00218 0.00047 -0.00171 -1.17733 D474 0.48302 -0.00009 -0.00549 -0.00184 -0.00728 0.47574 D475 1.55323 0.00000 0.00076 -0.00001 0.00079 1.55403 D476 -3.07131 -0.00010 -0.00255 -0.00232 -0.00478 -3.07608 D477 1.17426 -0.00003 0.00196 -0.00028 0.00168 1.17594 D478 -0.48458 0.00008 0.00547 0.00166 0.00707 -0.47751 D479 -1.55262 -0.00001 -0.00106 0.00065 -0.00046 -1.55308 D480 3.07173 0.00010 0.00245 0.00258 0.00493 3.07666 D481 -1.17323 0.00000 -0.00107 -0.00176 -0.00282 -1.17606 D482 0.48451 -0.00011 -0.00498 -0.00334 -0.00827 0.47624 D483 1.55357 -0.00002 0.00191 -0.00265 -0.00069 1.55288 D484 -3.07187 -0.00013 -0.00200 -0.00424 -0.00614 -3.07801 D485 -1.17466 -0.00001 -0.00082 -0.00167 -0.00249 -1.17715 D486 0.48488 -0.00011 -0.00390 -0.00447 -0.00833 0.47655 D487 1.55245 0.00000 0.00049 0.00017 0.00071 1.55316 D488 -3.07120 -0.00011 -0.00259 -0.00263 -0.00512 -3.07633 D489 1.17396 0.00001 0.00090 0.00131 0.00220 1.17616 D490 -0.48492 0.00010 0.00383 0.00412 0.00790 -0.47702 D491 -1.55313 0.00001 -0.00044 -0.00046 -0.00096 -1.55408 D492 3.07118 0.00010 0.00249 0.00236 0.00474 3.07592 D493 0.72029 0.00005 0.00166 -0.00032 0.00129 0.72158 D494 1.52231 0.00009 0.00261 -0.00018 0.00238 1.52469 D495 -1.11911 -0.00015 -0.00362 -0.00462 -0.00824 -1.12735 D496 2.32271 0.00002 -0.00044 -0.00070 -0.00109 2.32162 D497 3.12473 0.00006 0.00050 -0.00056 0.00000 3.12472 D498 0.48331 -0.00018 -0.00573 -0.00500 -0.01062 0.47269 D499 -0.71976 -0.00005 -0.00108 -0.00071 -0.00174 -0.72150 D500 -2.32253 -0.00003 0.00027 0.00089 0.00109 -2.32144 D501 1.11966 0.00015 0.00401 0.00371 0.00772 1.12738 D502 -0.48311 0.00018 0.00536 0.00531 0.01055 -0.47256 D503 -1.52172 -0.00009 -0.00234 -0.00069 -0.00298 -1.52470 D504 -3.12449 -0.00006 -0.00099 0.00091 -0.00015 -3.12464 D505 -0.71999 -0.00005 -0.00115 -0.00086 -0.00195 -0.72194 D506 -1.52195 -0.00009 -0.00243 -0.00033 -0.00272 -1.52467 D507 1.12062 0.00014 0.00500 0.00228 0.00729 1.12791 D508 -2.32092 -0.00004 0.00061 -0.00026 0.00028 -2.32064 D509 -3.12288 -0.00007 -0.00067 0.00027 -0.00049 -3.12337 D510 -0.48031 0.00016 0.00676 0.00287 0.00952 -0.47079 D511 0.71931 0.00005 0.00094 0.00050 0.00139 0.72071 D512 2.32146 0.00004 -0.00092 0.00027 -0.00057 2.32088 D513 -1.12099 -0.00014 -0.00484 -0.00259 -0.00744 -1.12842 D514 0.48116 -0.00016 -0.00670 -0.00282 -0.00941 0.47175 D515 1.52169 0.00010 0.00274 0.00015 0.00285 1.52453 D516 3.12383 0.00008 0.00088 -0.00007 0.00088 3.12471 D517 -0.72073 -0.00004 -0.00161 0.00069 -0.00087 -0.72160 D518 -1.52207 -0.00010 -0.00283 0.00019 -0.00259 -1.52466 D519 1.12028 0.00014 0.00370 0.00455 0.00824 1.12852 D520 -2.32143 -0.00002 0.00084 0.00047 0.00124 -2.32019 D521 -3.12278 -0.00008 -0.00037 -0.00003 -0.00048 -3.12325 D522 -0.48042 0.00017 0.00615 0.00432 0.01035 -0.47007 D523 0.71880 0.00005 0.00103 0.00110 0.00206 0.72085 D524 2.32102 0.00004 -0.00008 -0.00047 -0.00048 2.32053 D525 -1.12172 -0.00014 -0.00446 -0.00321 -0.00767 -1.12938 D526 0.48050 -0.00016 -0.00556 -0.00477 -0.01021 0.47030 D527 1.52102 0.00009 0.00217 0.00079 0.00291 1.52393 D528 3.12324 0.00007 0.00107 -0.00078 0.00036 3.12361 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.038028 0.001800 NO RMS Displacement 0.004278 0.001200 NO Predicted change in Energy=-7.753978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.490786 -0.001693 -0.001533 2 34 0 6.273330 2.237095 1.450221 3 34 0 6.270683 0.138846 -2.667041 4 34 0 6.271142 -2.379430 1.211807 5 48 0 4.914506 -2.048918 3.508491 6 34 0 6.215522 -0.274644 5.214539 7 48 0 4.428233 -0.372387 7.138213 8 48 0 4.915518 -4.042865 -0.406627 9 34 0 6.213066 -4.381610 -2.845763 10 48 0 4.424603 -5.996626 -3.894082 11 48 0 4.913800 -2.015913 -3.528021 12 48 0 4.918424 1.668456 3.701020 13 48 0 4.913893 2.372008 -3.298425 14 34 0 6.214063 4.653111 -2.373899 15 48 0 4.425097 6.368955 -3.246200 16 48 0 4.915819 4.060584 0.016533 17 34 0 2.457899 -0.001089 -0.000362 18 48 0 1.751955 -2.406626 1.225684 19 48 0 1.752169 2.262550 1.468461 20 48 0 1.750567 0.141200 -2.696031 21 34 0 2.296129 -2.077057 -4.166908 22 48 0 1.646261 -4.451526 -2.891640 23 34 0 2.024117 -6.707403 -4.356556 24 34 0 2.296507 -2.569123 3.882397 25 48 0 1.648633 -0.276455 5.300113 26 34 0 2.027982 -0.415258 7.986228 27 34 0 2.297281 -4.650954 -0.204415 28 34 0 2.300923 2.148859 4.127420 29 34 0 2.298888 4.645704 0.283379 30 48 0 1.645037 4.730638 -2.410398 31 34 0 2.025313 7.126921 -3.631858 32 34 0 2.295843 2.502243 -3.925584 33 48 0 -2.017045 0.000670 0.000318 34 34 0 -1.306049 -2.382957 1.214728 35 48 0 -2.508291 -2.155024 3.636546 36 34 0 -1.309832 -0.271985 5.231953 37 48 0 -2.807854 -0.388096 7.437912 38 34 0 -1.305407 2.244387 1.456683 39 48 0 -2.508736 1.767455 3.841882 40 34 0 -1.307627 0.138553 -2.671035 41 48 0 -2.511941 -2.072178 -3.684857 42 34 0 -1.314144 -4.396232 -2.854117 43 48 0 -2.816483 -6.247445 -4.053726 44 48 0 -2.509244 -4.209788 -0.391432 45 48 0 -2.511605 4.226433 0.049582 46 34 0 -1.311926 4.666836 -2.377865 47 48 0 -2.807906 6.635427 -3.383377 48 48 0 -2.510002 2.443311 -3.449356 49 34 0 -4.981319 0.001130 0.002384 50 48 0 -5.423154 -2.431262 1.242060 51 48 0 -5.425704 2.290818 1.487499 52 48 0 -5.425565 0.142763 -2.723628 53 34 0 -5.154180 -4.681624 -0.203144 54 48 0 -5.596973 -4.527942 -2.935675 55 34 0 -5.291991 -6.754827 -4.381509 56 34 0 -5.157358 -2.094446 -4.189290 57 34 0 -5.153223 -2.582411 3.912388 58 48 0 -5.591805 -0.279794 5.393460 59 34 0 -5.282919 -0.415475 8.044478 60 34 0 -5.153712 2.163706 4.158789 61 34 0 -5.155905 4.678563 0.282397 62 48 0 -5.592831 4.810659 -2.452798 63 34 0 -5.283232 7.174998 -3.659605 64 34 0 -5.154794 2.519258 -3.950790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033055 0.0028359 0.0028359 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12064.9343241742 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44509 LenP2D= 88155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11344357 A.U. after 14 cycles Convg = 0.4819D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44509 LenP2D= 88155. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000120359 -0.000367429 0.000107810 2 34 -0.000250011 0.000424832 -0.000165113 3 34 -0.000264906 0.000503241 -0.000119440 4 34 -0.000117500 0.000519313 -0.000102472 5 48 0.000289135 -0.000397556 0.000101989 6 34 -0.000157455 0.000458763 -0.000149182 7 48 -0.000062402 -0.000104425 0.000064829 8 48 0.000175303 -0.000361887 0.000228657 9 34 -0.000184991 0.000514971 -0.000143408 10 48 0.000031622 -0.000189337 -0.000017886 11 48 0.000180678 -0.000404101 0.000280358 12 48 0.000305478 -0.000399656 0.000024733 13 48 0.000065009 -0.000530276 0.000017992 14 34 -0.000206357 0.000539697 -0.000104525 15 48 0.000094686 -0.000129541 0.000049150 16 48 0.000108204 -0.000494653 0.000055760 17 34 -0.000067738 0.000195131 -0.000148556 18 48 0.000565445 -0.000463136 0.000358123 19 48 0.000276273 -0.000734947 -0.000037757 20 48 -0.000004040 -0.000734288 0.000340287 21 34 0.000101363 0.000096020 -0.000463805 22 48 -0.000012011 0.000153080 -0.000030452 23 34 0.000050973 -0.000038036 0.000008352 24 34 -0.000446335 -0.000047856 0.000037193 25 48 -0.000014339 0.000078709 -0.000033030 26 34 0.000035132 -0.000055427 -0.000002888 27 34 -0.000181846 -0.000015098 -0.000435706 28 34 -0.000324189 0.000174112 0.000272018 29 34 0.000228564 0.000441130 0.000270000 30 48 -0.000109074 -0.000036512 0.000021310 31 34 -0.000006360 -0.000044421 -0.000005798 32 34 0.000294774 0.000275707 -0.000012014 33 48 -0.000359653 0.000685418 -0.000190929 34 34 0.000100416 0.000023363 0.000016839 35 48 -0.000048665 0.000099585 0.000059365 36 34 0.000292162 0.000412874 -0.000313263 37 48 -0.000202351 -0.000415181 0.000298190 38 34 -0.000043236 0.000012793 -0.000063418 39 48 -0.000028613 0.000049152 -0.000141930 40 34 -0.000015631 -0.000034028 0.000002577 41 48 -0.000140429 0.000038568 0.000033137 42 34 -0.000146055 0.000320215 0.000480247 43 48 0.000162692 -0.000444334 -0.000338345 44 48 0.000070947 0.000158663 0.000009355 45 48 0.000026540 0.000025537 -0.000045622 46 34 -0.000474872 0.000077700 -0.000329011 47 48 0.000443993 -0.000104954 0.000302652 48 48 -0.000092142 0.000055648 0.000017974 49 34 -0.000025102 0.000209658 -0.000113539 50 48 0.000008198 -0.000028663 0.000013523 51 48 0.000003228 -0.000078966 0.000076983 52 48 0.000037558 -0.000071281 0.000046981 53 34 -0.000075705 0.000035073 0.000100070 54 48 0.000029820 -0.000106968 -0.000067059 55 34 -0.000029964 0.000131890 0.000063112 56 34 0.000053200 0.000098839 0.000093979 57 34 0.000092773 0.000059041 -0.000082814 58 48 -0.000005760 -0.000147725 0.000040065 59 34 0.000045830 0.000092587 -0.000079285 60 34 0.000093117 0.000076247 -0.000003773 61 34 -0.000128391 0.000015393 -0.000038618 62 48 0.000093094 -0.000111127 0.000083558 63 34 -0.000138391 0.000017146 -0.000085333 64 34 -0.000112053 0.000021717 -0.000112197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734947 RMS 0.000229325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000380769 RMS 0.000076654 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.59D-04 DEPred=-7.75D-05 R= 2.05D+00 SS= 1.41D+00 RLast= 9.69D-02 DXNew= 3.1680D+00 2.9064D-01 Trust test= 2.05D+00 RLast= 9.69D-02 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00475 0.00914 0.00918 0.00920 0.01306 Eigenvalues --- 0.01323 0.01337 0.01367 0.01369 0.01409 Eigenvalues --- 0.01412 0.01423 0.01466 0.01512 0.01718 Eigenvalues --- 0.01918 0.01930 0.01945 0.02083 0.02087 Eigenvalues --- 0.02145 0.02150 0.02357 0.02755 0.02825 Eigenvalues --- 0.02863 0.02931 0.02937 0.03070 0.03073 Eigenvalues --- 0.03095 0.03249 0.03249 0.03262 0.03495 Eigenvalues --- 0.03693 0.03695 0.03800 0.03801 0.03860 Eigenvalues --- 0.03896 0.03897 0.03988 0.03990 0.04053 Eigenvalues --- 0.04180 0.04181 0.04187 0.04356 0.04605 Eigenvalues --- 0.04683 0.04687 0.04791 0.04799 0.04971 Eigenvalues --- 0.05178 0.05214 0.05217 0.05419 0.05422 Eigenvalues --- 0.05464 0.05574 0.05578 0.05602 0.05757 Eigenvalues --- 0.05774 0.05957 0.05962 0.06010 0.06013 Eigenvalues --- 0.06154 0.06167 0.06168 0.06261 0.06300 Eigenvalues --- 0.06332 0.06337 0.06357 0.06377 0.06392 Eigenvalues --- 0.06417 0.06418 0.06432 0.06529 0.06562 Eigenvalues --- 0.06570 0.06593 0.06596 0.06607 0.06620 Eigenvalues --- 0.06662 0.06667 0.06707 0.06737 0.06738 Eigenvalues --- 0.06860 0.06888 0.06894 0.06960 0.06984 Eigenvalues --- 0.07001 0.07136 0.07153 0.07193 0.07211 Eigenvalues --- 0.07256 0.07257 0.07290 0.07299 0.07305 Eigenvalues --- 0.07311 0.07337 0.07348 0.07412 0.07432 Eigenvalues --- 0.07506 0.07509 0.07527 0.07540 0.07543 Eigenvalues --- 0.07688 0.07690 0.07749 0.07781 0.07784 Eigenvalues --- 0.07914 0.07968 0.07970 0.08028 0.08103 Eigenvalues --- 0.08147 0.08236 0.08294 0.08333 0.08527 Eigenvalues --- 0.08532 0.08619 0.08629 0.08817 0.08820 Eigenvalues --- 0.08858 0.08904 0.08906 0.09135 0.09148 Eigenvalues --- 0.09255 0.09260 0.09318 0.09350 0.09351 Eigenvalues --- 0.09651 0.09656 0.10153 0.10175 0.10176 Eigenvalues --- 0.10210 0.10404 0.10412 0.10540 0.10546 Eigenvalues --- 0.10802 0.10809 0.10972 0.11011 0.11369 Eigenvalues --- 0.11707 0.11709 0.11777 0.12034 0.12042 Eigenvalues --- 0.12630 0.12633 0.13406 0.13407 0.13662 Eigenvalues --- 0.13678 0.13829 0.13832 0.14145 0.14527 Eigenvalues --- 0.14531 0.15609 0.16255 0.16260 0.16505 Eigenvalues --- 0.16510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.24608340D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32339 -1.48797 0.43853 -0.28891 0.01495 Iteration 1 RMS(Cart)= 0.00550356 RMS(Int)= 0.00004092 Iteration 2 RMS(Cart)= 0.00003075 RMS(Int)= 0.00003303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25471 -0.00001 -0.00598 0.00116 -0.00484 5.24987 R2 5.25498 -0.00004 -0.00321 -0.00193 -0.00515 5.24983 R3 5.25561 -0.00008 -0.00707 -0.00071 -0.00779 5.24782 R4 5.73132 -0.00015 -0.01660 -0.00451 -0.02122 5.71011 R5 5.07954 -0.00014 -0.00455 -0.00124 -0.00577 5.07377 R6 5.07890 -0.00008 -0.00435 0.00086 -0.00348 5.07542 R7 5.07961 -0.00015 -0.00547 0.00021 -0.00524 5.07436 R8 5.08000 -0.00017 -0.00752 0.00016 -0.00735 5.07265 R9 5.07927 -0.00011 -0.00521 0.00013 -0.00506 5.07421 R10 5.07913 -0.00010 -0.00695 0.00203 -0.00491 5.07423 R11 5.26121 -0.00013 -0.00459 -0.00003 -0.00461 5.25660 R12 5.09327 0.00012 0.00212 0.00106 0.00320 5.09647 R13 4.96551 -0.00007 -0.00575 0.00192 -0.00383 4.96168 R14 5.26038 -0.00011 -0.00309 -0.00041 -0.00349 5.25689 R15 6.29990 0.00006 -0.00560 -0.00146 -0.00707 6.29283 R16 4.81126 -0.00007 -0.00033 -0.00071 -0.00103 4.81023 R17 5.26002 -0.00012 -0.00071 -0.00220 -0.00290 5.25712 R18 5.09380 0.00011 0.00204 0.00154 0.00360 5.09740 R19 4.96601 -0.00013 -0.00628 0.00076 -0.00552 4.96049 R20 5.26081 -0.00013 -0.00211 -0.00133 -0.00343 5.25738 R21 6.29917 0.00008 -0.00470 -0.00074 -0.00545 6.29372 R22 4.81098 -0.00004 -0.00066 0.00015 -0.00051 4.81048 R23 5.09319 0.00012 0.00299 0.00103 0.00404 5.09724 R24 5.09312 0.00014 0.00269 0.00168 0.00439 5.09752 R25 5.26031 -0.00010 -0.00282 0.00015 -0.00266 5.25765 R26 5.09332 0.00011 0.00179 0.00140 0.00320 5.09652 R27 4.96586 -0.00016 -0.00468 -0.00127 -0.00595 4.95991 R28 5.26101 -0.00012 -0.00158 -0.00159 -0.00316 5.25785 R29 6.29916 0.00005 -0.00701 -0.00078 -0.00780 6.29136 R30 4.81128 -0.00005 -0.00072 0.00008 -0.00063 4.81064 R31 5.09242 0.00015 0.00224 0.00270 0.00496 5.09738 R32 5.27371 -0.00011 -0.00454 0.00082 -0.00363 5.27008 R33 5.27080 0.00000 0.00224 -0.00022 0.00211 5.27290 R34 5.27339 -0.00010 0.00149 -0.00304 -0.00147 5.27191 R35 5.13403 0.00023 0.00844 0.00186 0.01031 5.14434 R36 5.13351 0.00023 0.01121 -0.00040 0.01082 5.14433 R37 5.77900 0.00038 0.00227 0.00976 0.01201 5.79102 R38 5.13509 0.00018 0.01034 -0.00080 0.00956 5.14465 R39 5.13461 0.00023 0.01064 0.00071 0.01137 5.14598 R40 5.77812 0.00037 0.00398 0.00874 0.01271 5.79083 R41 5.13428 0.00022 0.01313 -0.00192 0.01122 5.14550 R42 5.13493 0.00017 0.00879 -0.00072 0.00809 5.14302 R43 5.77934 0.00038 0.00168 0.01055 0.01222 5.79156 R44 5.23926 0.00002 -0.00274 0.00246 -0.00030 5.23896 R45 5.13287 0.00004 0.00759 -0.00026 0.00732 5.14019 R46 5.23859 0.00007 0.00220 0.00086 0.00304 5.24163 R47 5.59578 0.00004 -0.00911 -0.00295 -0.01205 5.58373 R48 5.23900 0.00005 0.00311 -0.00043 0.00265 5.24166 R49 5.13310 0.00002 0.00916 -0.00191 0.00724 5.14034 R50 5.23793 0.00006 -0.00014 0.00235 0.00219 5.24012 R51 5.59218 0.00006 -0.00689 -0.00378 -0.01066 5.58152 R52 5.24077 -0.00003 0.00120 -0.00159 -0.00041 5.24036 R53 5.13322 0.00001 0.00874 -0.00215 0.00659 5.13981 R54 5.23870 0.00008 0.00535 -0.00112 0.00420 5.24290 R55 5.58949 0.00009 -0.00639 -0.00291 -0.00928 5.58021 R56 5.23082 -0.00010 0.00287 -0.00061 0.00227 5.23309 R57 5.23072 -0.00005 0.00386 -0.00014 0.00374 5.23446 R58 5.22960 -0.00004 0.00347 0.00097 0.00446 5.23405 R59 5.60167 -0.00004 -0.00863 -0.00017 -0.00885 5.59282 R60 5.12758 -0.00002 -0.00033 0.00058 0.00025 5.12784 R61 5.12835 -0.00005 0.00164 -0.00204 -0.00040 5.12794 R62 5.18470 -0.00012 -0.00259 -0.00110 -0.00372 5.18097 R63 5.08979 -0.00008 -0.00304 0.00044 -0.00263 5.08717 R64 5.04377 0.00008 0.00603 -0.00201 0.00408 5.04785 R65 5.18522 -0.00013 -0.00271 -0.00129 -0.00405 5.18117 R66 6.53034 0.00023 0.01319 0.00480 0.01799 6.54833 R67 4.81588 0.00004 0.00316 -0.00043 0.00276 4.81864 R68 5.12831 -0.00008 -0.00002 -0.00127 -0.00129 5.12703 R69 5.12787 -0.00007 0.00356 -0.00325 0.00030 5.12817 R70 5.08942 -0.00010 -0.00193 -0.00104 -0.00300 5.08642 R71 5.12863 -0.00008 -0.00113 -0.00099 -0.00212 5.12651 R72 5.12788 -0.00005 0.00069 -0.00065 0.00004 5.12792 R73 5.18421 -0.00012 0.00062 -0.00317 -0.00260 5.18162 R74 5.08936 -0.00005 -0.00378 0.00111 -0.00269 5.08667 R75 5.04351 0.00013 0.00262 0.00185 0.00454 5.04804 R76 5.18483 -0.00011 0.00106 -0.00373 -0.00271 5.18212 R77 6.52923 0.00025 0.01307 0.00668 0.01976 6.54899 R78 4.81529 0.00008 0.00265 0.00045 0.00314 4.81842 R79 5.08957 -0.00006 -0.00063 -0.00088 -0.00153 5.08804 R80 5.18408 -0.00011 0.00083 -0.00216 -0.00138 5.18270 R81 5.08858 -0.00006 -0.00109 -0.00043 -0.00155 5.08702 R82 5.04396 0.00011 0.00227 0.00152 0.00385 5.04782 R83 5.18472 -0.00010 -0.00096 -0.00189 -0.00290 5.18183 R84 6.53298 0.00024 0.01297 0.00516 0.01813 6.55111 R85 4.81590 0.00004 0.00366 -0.00079 0.00290 4.81880 R86 5.08899 -0.00005 -0.00502 0.00255 -0.00249 5.08650 R87 5.22623 -0.00004 -0.00177 0.00071 -0.00108 5.22515 R88 5.22526 0.00001 0.00149 0.00037 0.00185 5.22711 R89 5.22623 -0.00006 0.00155 -0.00232 -0.00080 5.22543 R90 5.07949 -0.00002 -0.00207 0.00146 -0.00062 5.07887 R91 5.07994 -0.00002 -0.00027 -0.00014 -0.00043 5.07951 R92 5.07979 -0.00003 0.00037 -0.00110 -0.00075 5.07904 R93 5.07995 -0.00003 -0.00115 -0.00016 -0.00131 5.07864 R94 5.07954 -0.00001 -0.00195 0.00125 -0.00072 5.07881 R95 5.08016 -0.00006 -0.00197 -0.00078 -0.00277 5.07739 R96 5.23915 0.00007 0.00332 0.00078 0.00410 5.24325 R97 5.05037 -0.00007 -0.00627 0.00269 -0.00359 5.04678 R98 5.23925 0.00008 0.00065 0.00247 0.00313 5.24238 R99 5.23968 0.00004 0.00456 -0.00150 0.00306 5.24274 R100 5.05010 -0.00007 -0.00332 0.00090 -0.00244 5.04766 R101 5.23936 0.00006 0.00233 0.00061 0.00295 5.24231 R102 5.24025 0.00004 0.00123 0.00029 0.00153 5.24178 R103 5.05032 -0.00011 -0.00443 0.00049 -0.00396 5.04636 R104 5.23914 0.00005 0.00253 0.00036 0.00290 5.24203 A1 1.96148 0.00007 0.00093 0.00099 0.00191 1.96339 A2 1.96233 0.00005 -0.00013 0.00137 0.00123 1.96355 A3 1.85570 -0.00005 -0.00052 -0.00076 -0.00129 1.85441 A4 1.96351 0.00003 0.00050 0.00012 0.00060 1.96412 A5 1.85544 -0.00007 -0.00042 -0.00121 -0.00163 1.85381 A6 1.85520 -0.00006 -0.00050 -0.00086 -0.00136 1.85384 A7 1.69612 0.00007 0.00167 0.00099 0.00262 1.69874 A8 1.69674 0.00006 0.00147 0.00115 0.00259 1.69932 A9 1.91305 0.00009 -0.00051 0.00041 -0.00016 1.91289 A10 1.69606 0.00009 0.00237 0.00125 0.00358 1.69964 A11 1.69669 0.00006 0.00140 0.00111 0.00247 1.69917 A12 1.91337 0.00008 -0.00015 0.00004 -0.00018 1.91319 A13 1.69716 0.00006 0.00143 0.00090 0.00229 1.69945 A14 1.69602 0.00007 0.00188 0.00092 0.00275 1.69878 A15 1.91352 0.00010 -0.00038 0.00051 0.00005 1.91357 A16 1.94562 0.00018 0.00272 0.00171 0.00441 1.95002 A17 2.19577 -0.00005 0.00206 -0.00101 0.00107 2.19684 A18 2.08507 -0.00015 -0.00469 -0.00135 -0.00605 2.07902 A19 1.67806 0.00015 0.00346 0.00047 0.00394 1.68200 A20 1.46452 0.00008 0.00148 0.00197 0.00342 1.46794 A21 1.67807 0.00015 0.00315 0.00088 0.00403 1.68210 A22 1.73393 -0.00010 -0.00038 -0.00070 -0.00108 1.73284 A23 2.65883 -0.00010 0.00237 -0.00087 0.00149 2.66033 A24 1.94750 0.00016 0.00241 0.00131 0.00369 1.95119 A25 2.19488 -0.00002 0.00193 0.00002 0.00197 2.19685 A26 2.08412 -0.00015 -0.00495 -0.00128 -0.00624 2.07788 A27 1.67811 0.00016 0.00305 0.00066 0.00371 1.68182 A28 1.46437 0.00008 0.00307 0.00072 0.00376 1.46814 A29 1.67786 0.00017 0.00286 0.00186 0.00472 1.68258 A30 1.73393 -0.00010 -0.00049 -0.00061 -0.00110 1.73283 A31 2.65891 -0.00010 0.00181 -0.00057 0.00123 2.66014 A32 1.94670 0.00016 0.00166 0.00175 0.00339 1.95008 A33 2.19491 -0.00001 0.00227 -0.00041 0.00188 2.19679 A34 2.08529 -0.00017 -0.00495 -0.00160 -0.00655 2.07875 A35 1.94773 0.00014 0.00208 0.00113 0.00319 1.95092 A36 2.19482 -0.00002 0.00262 -0.00056 0.00208 2.19690 A37 2.08397 -0.00014 -0.00451 -0.00133 -0.00584 2.07813 A38 1.94658 0.00017 0.00239 0.00185 0.00421 1.95079 A39 2.19574 -0.00004 0.00219 -0.00086 0.00135 2.19709 A40 2.08447 -0.00016 -0.00475 -0.00174 -0.00649 2.07798 A41 1.67785 0.00016 0.00317 0.00077 0.00394 1.68179 A42 1.46355 0.00009 0.00270 0.00186 0.00453 1.46808 A43 1.67753 0.00016 0.00317 0.00092 0.00410 1.68162 A44 1.73516 -0.00010 -0.00055 -0.00054 -0.00109 1.73407 A45 2.66020 -0.00011 0.00232 -0.00089 0.00143 2.66163 A46 1.94646 0.00016 0.00216 0.00130 0.00343 1.94989 A47 2.19567 -0.00002 0.00222 -0.00045 0.00179 2.19746 A48 2.08479 -0.00016 -0.00467 -0.00164 -0.00631 2.07848 A49 1.82653 -0.00001 0.00285 0.00006 0.00295 1.82949 A50 1.82698 -0.00002 0.00233 -0.00016 0.00221 1.82919 A51 1.82669 -0.00001 0.00204 0.00065 0.00272 1.82941 A52 1.98690 0.00001 -0.00192 -0.00007 -0.00217 1.98473 A53 1.98693 0.00000 -0.00162 -0.00053 -0.00233 1.98460 A54 1.98580 0.00002 -0.00183 0.00015 -0.00186 1.98394 A55 2.01580 0.00005 0.00122 0.00061 0.00174 2.01754 A56 2.01538 0.00006 0.00052 0.00138 0.00182 2.01720 A57 1.81801 -0.00002 0.00268 -0.00033 0.00240 1.82041 A58 2.00992 -0.00001 -0.00232 0.00024 -0.00219 2.00773 A59 1.77664 -0.00005 -0.00113 -0.00117 -0.00229 1.77436 A60 1.77751 -0.00006 -0.00050 -0.00168 -0.00216 1.77535 A61 2.01556 0.00006 0.00075 0.00114 0.00181 2.01736 A62 2.01665 0.00005 0.00070 0.00105 0.00166 2.01831 A63 1.81952 -0.00004 0.00253 -0.00017 0.00241 1.82193 A64 2.00737 0.00001 -0.00123 0.00047 -0.00086 2.00651 A65 1.77773 -0.00007 -0.00112 -0.00196 -0.00307 1.77466 A66 1.77699 -0.00005 -0.00147 -0.00167 -0.00313 1.77387 A67 2.01577 0.00007 0.00054 0.00164 0.00209 2.01786 A68 2.01590 0.00004 0.00096 0.00069 0.00157 2.01746 A69 1.81886 -0.00004 0.00240 -0.00021 0.00224 1.82110 A70 2.00882 -0.00001 -0.00147 -0.00031 -0.00189 2.00693 A71 1.77676 -0.00005 -0.00075 -0.00121 -0.00195 1.77481 A72 1.77738 -0.00006 -0.00145 -0.00147 -0.00291 1.77447 A73 1.61899 -0.00011 -0.00401 -0.00156 -0.00556 1.61343 A74 1.70929 0.00005 0.00200 0.00068 0.00267 1.71196 A75 1.98576 -0.00005 -0.00219 -0.00100 -0.00322 1.98254 A76 1.63412 -0.00002 -0.00115 -0.00013 -0.00129 1.63284 A77 1.63327 -0.00002 -0.00158 -0.00104 -0.00262 1.63065 A78 2.57876 0.00004 0.00229 0.00009 0.00237 2.58113 A79 2.01597 -0.00004 -0.00165 -0.00104 -0.00267 2.01330 A80 2.04030 0.00003 0.00199 0.00045 0.00240 2.04270 A81 1.79689 0.00000 -0.00066 0.00065 0.00001 1.79690 A82 2.01572 -0.00001 -0.00142 0.00006 -0.00134 2.01437 A83 1.73293 0.00005 0.00217 -0.00004 0.00212 1.73504 A84 1.79655 -0.00001 0.00004 0.00014 0.00019 1.79675 A85 1.61830 -0.00009 -0.00372 -0.00104 -0.00476 1.61355 A86 1.70956 0.00004 0.00156 0.00059 0.00215 1.71171 A87 1.98642 -0.00004 -0.00238 -0.00097 -0.00338 1.98304 A88 1.63415 -0.00002 -0.00199 -0.00023 -0.00222 1.63193 A89 1.63307 -0.00001 -0.00130 -0.00020 -0.00150 1.63157 A90 2.57978 0.00000 0.00195 -0.00074 0.00119 2.58098 A91 2.01617 -0.00003 -0.00115 -0.00081 -0.00194 2.01423 A92 2.04009 0.00004 0.00158 0.00108 0.00261 2.04270 A93 1.79579 0.00001 0.00074 0.00053 0.00129 1.79708 A94 2.01554 -0.00002 -0.00190 -0.00016 -0.00205 2.01348 A95 1.73399 0.00002 0.00171 -0.00085 0.00084 1.73484 A96 1.79692 0.00000 -0.00030 0.00008 -0.00020 1.79672 A97 1.61892 -0.00011 -0.00327 -0.00229 -0.00554 1.61337 A98 1.71041 0.00004 0.00177 0.00028 0.00205 1.71246 A99 1.98639 -0.00004 -0.00214 -0.00091 -0.00308 1.98332 A100 1.61959 -0.00010 -0.00457 -0.00130 -0.00586 1.61373 A101 1.71077 0.00002 0.00119 0.00040 0.00158 1.71235 A102 1.98567 -0.00004 -0.00236 -0.00067 -0.00306 1.98261 A103 1.61896 -0.00011 -0.00406 -0.00185 -0.00588 1.61308 A104 1.71067 0.00003 0.00127 0.00044 0.00171 1.71239 A105 1.98567 -0.00005 -0.00207 -0.00118 -0.00328 1.98239 A106 1.63280 -0.00001 -0.00082 -0.00034 -0.00117 1.63164 A107 1.63308 -0.00002 -0.00190 -0.00036 -0.00227 1.63081 A108 2.58134 0.00000 0.00100 -0.00060 0.00040 2.58174 A109 2.01616 -0.00003 -0.00203 -0.00018 -0.00219 2.01397 A110 2.03860 0.00006 0.00185 0.00163 0.00343 2.04203 A111 1.79708 -0.00001 0.00043 -0.00047 -0.00002 1.79705 A112 2.01582 -0.00004 -0.00079 -0.00130 -0.00207 2.01375 A113 1.73547 0.00002 0.00066 -0.00079 -0.00015 1.73532 A114 1.79606 0.00001 0.00027 0.00095 0.00124 1.79730 A115 1.61846 -0.00009 -0.00372 -0.00107 -0.00478 1.61368 A116 1.71095 0.00003 0.00133 0.00067 0.00200 1.71295 A117 1.98671 -0.00004 -0.00232 -0.00081 -0.00316 1.98355 A118 1.98357 -0.00006 -0.00375 -0.00179 -0.00565 1.97792 A119 1.98293 -0.00007 -0.00335 -0.00248 -0.00594 1.97699 A120 1.83039 0.00008 0.00436 0.00294 0.00733 1.83772 A121 1.98406 -0.00006 -0.00337 -0.00227 -0.00574 1.97831 A122 1.83030 0.00007 0.00457 0.00238 0.00697 1.83727 A123 1.83073 0.00008 0.00404 0.00273 0.00680 1.83752 A124 1.83909 0.00009 0.00436 0.00314 0.00752 1.84661 A125 2.02697 0.00002 0.00063 -0.00027 0.00035 2.02732 A126 2.02668 0.00003 -0.00049 0.00054 0.00004 2.02672 A127 1.77771 -0.00005 -0.00256 -0.00027 -0.00284 1.77487 A128 1.77842 -0.00005 -0.00176 -0.00185 -0.00361 1.77481 A129 1.96964 -0.00006 -0.00030 -0.00115 -0.00147 1.96817 A130 1.96397 -0.00003 -0.00062 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-2.31276 D403 2.30585 0.00001 0.00050 -0.00040 0.00013 2.30598 D404 0.24715 -0.00003 -0.00110 -0.00128 -0.00232 0.24483 D405 3.14124 0.00000 0.00060 -0.00025 0.00036 -3.14159 D406 -3.14152 0.00002 0.00099 0.00150 0.00249 -3.13903 D407 -0.81989 -0.00002 -0.00017 -0.00020 -0.00041 -0.82031 D408 -0.81947 0.00000 0.00023 0.00154 0.00171 -0.81775 D409 0.82019 0.00002 0.00154 0.00008 0.00167 0.82186 D410 0.82062 0.00003 0.00193 0.00182 0.00380 0.82442 D411 0.76554 0.00004 0.00288 -0.00032 0.00255 0.76809 D412 -2.91540 0.00011 0.00154 0.00287 0.00441 -2.91099 D413 -1.34496 -0.00003 -0.00025 -0.00188 -0.00212 -1.34708 D414 1.25728 0.00004 -0.00159 0.00131 -0.00026 1.25702 D415 -3.13277 -0.00015 -0.00466 -0.00419 -0.00890 3.14151 D416 -0.53053 -0.00008 -0.00600 -0.00100 -0.00704 -0.53757 D417 -1.05263 0.00001 -0.00176 -0.00036 -0.00217 -1.05480 D418 1.05219 -0.00001 0.00154 -0.00064 0.00094 1.05313 D419 0.25175 0.00002 -0.00131 0.00162 0.00029 0.25204 D420 2.30973 0.00007 0.00085 0.00237 0.00316 2.31290 D421 -2.30501 -0.00003 0.00057 -0.00114 -0.00060 -2.30561 D422 -0.24702 0.00003 0.00273 -0.00039 0.00227 -0.24475 D423 -0.76582 -0.00005 -0.00197 -0.00113 -0.00308 -0.76890 D424 3.13555 0.00013 0.00415 0.00290 0.00709 -3.14054 D425 1.34741 0.00000 -0.00050 0.00068 0.00018 1.34759 D426 2.91275 -0.00008 0.00038 -0.00214 -0.00175 2.91101 D427 0.53094 0.00010 0.00649 0.00190 0.00842 0.53936 D428 -1.25720 -0.00003 0.00185 -0.00033 0.00151 -1.25569 D429 -0.25152 -0.00001 0.00174 -0.00075 0.00101 -0.25051 D430 -2.31070 -0.00005 -0.00049 -0.00111 -0.00154 -2.31225 D431 2.30613 0.00000 -0.00124 -0.00005 -0.00127 2.30486 D432 0.24694 -0.00003 -0.00347 -0.00042 -0.00382 0.24312 D433 3.14123 0.00001 -0.00062 0.00068 0.00007 3.14130 D434 3.14129 0.00001 0.00145 -0.00045 0.00100 -3.14090 D435 -0.81983 -0.00003 -0.00129 -0.00052 -0.00185 -0.82168 D436 -0.81977 -0.00003 0.00077 -0.00164 -0.00093 -0.82070 D437 0.82105 0.00003 0.00072 0.00099 0.00178 0.82283 D438 0.82110 0.00003 0.00279 -0.00013 0.00271 0.82381 D439 0.76773 0.00003 0.00045 0.00131 0.00174 0.76947 D440 -2.91355 0.00008 0.00233 0.00030 0.00262 -2.91093 D441 -1.34611 -0.00003 -0.00134 -0.00030 -0.00163 -1.34774 D442 1.25579 0.00003 0.00055 -0.00131 -0.00075 1.25505 D443 -3.13502 -0.00014 -0.00608 -0.00206 -0.00819 3.13997 D444 -0.53311 -0.00009 -0.00419 -0.00308 -0.00731 -0.54042 D445 1.05219 0.00001 0.00124 0.00087 0.00214 1.05434 D446 -1.05272 -0.00001 -0.00179 -0.00034 -0.00219 -1.05491 D447 0.25201 0.00001 0.00086 -0.00142 -0.00057 0.25144 D448 2.31059 0.00005 0.00266 -0.00027 0.00234 2.31293 D449 -2.30379 -0.00002 -0.00113 0.00070 -0.00045 -2.30424 D450 -0.24521 0.00002 0.00067 0.00185 0.00246 -0.24275 D451 -1.36476 0.00002 -0.00173 0.00118 -0.00052 -1.36528 D452 1.36596 -0.00003 0.00028 -0.00055 -0.00028 1.36568 D453 3.07579 0.00008 0.00262 0.00418 0.00684 3.08262 D454 -0.47668 0.00003 0.00463 0.00245 0.00708 -0.46960 D455 0.47615 -0.00002 -0.00662 -0.00070 -0.00732 0.46883 D456 -3.07631 -0.00007 -0.00461 -0.00243 -0.00708 -3.08339 D457 -1.36441 0.00002 -0.00020 -0.00051 -0.00069 -1.36510 D458 1.36426 -0.00001 0.00116 0.00051 0.00165 1.36591 D459 0.47748 -0.00003 -0.00446 -0.00316 -0.00762 0.46986 D460 -3.07704 -0.00006 -0.00311 -0.00213 -0.00528 -3.08232 D461 3.07712 0.00007 0.00506 0.00135 0.00645 3.08357 D462 -0.47739 0.00004 0.00642 0.00238 0.00879 -0.46861 D463 1.36525 -0.00002 0.00197 -0.00114 0.00081 1.36606 D464 -1.36445 0.00001 -0.00137 -0.00023 -0.00158 -1.36604 D465 -0.47565 0.00002 0.00639 0.00100 0.00739 -0.46826 D466 3.07783 0.00006 0.00304 0.00191 0.00500 3.08283 D467 -3.07553 -0.00007 -0.00288 -0.00363 -0.00655 -3.08208 D468 0.47795 -0.00004 -0.00623 -0.00272 -0.00895 0.46900 D469 1.17650 -0.00001 0.00339 -0.00067 0.00271 1.17921 D470 -0.47718 0.00005 0.00841 0.00091 0.00934 -0.46784 D471 -1.55469 0.00004 0.00126 0.00107 0.00238 -1.55231 D472 3.07482 0.00010 0.00628 0.00265 0.00900 3.08382 D473 -1.17733 0.00001 -0.00127 -0.00160 -0.00286 -1.18020 D474 0.47574 -0.00006 -0.00629 -0.00254 -0.00886 0.46688 D475 1.55403 -0.00004 0.00075 -0.00325 -0.00254 1.55149 D476 -3.07608 -0.00011 -0.00426 -0.00420 -0.00853 -3.08462 D477 1.17594 0.00000 0.00132 0.00181 0.00313 1.17907 D478 -0.47751 0.00007 0.00600 0.00428 0.01030 -0.46721 D479 -1.55308 0.00004 -0.00021 0.00087 0.00071 -1.55237 D480 3.07666 0.00010 0.00447 0.00334 0.00789 3.08454 D481 -1.17606 0.00000 -0.00319 -0.00094 -0.00412 -1.18018 D482 0.47624 -0.00007 -0.00780 -0.00303 -0.01085 0.46538 D483 1.55288 -0.00003 -0.00166 0.00012 -0.00158 1.55130 D484 -3.07801 -0.00010 -0.00627 -0.00197 -0.00832 -3.08633 D485 -1.17715 0.00001 -0.00276 -0.00016 -0.00292 -1.18007 D486 0.47655 -0.00006 -0.00821 -0.00150 -0.00974 0.46681 D487 1.55316 -0.00003 0.00076 -0.00111 -0.00039 1.55277 D488 -3.07633 -0.00009 -0.00469 -0.00245 -0.00721 -3.08354 D489 1.17616 0.00001 0.00242 0.00186 0.00427 1.18044 D490 -0.47702 0.00008 0.00770 0.00337 0.01110 -0.46592 D491 -1.55408 0.00004 -0.00104 0.00266 0.00166 -1.55242 D492 3.07592 0.00011 0.00424 0.00417 0.00848 3.08440 D493 0.72158 0.00002 0.00086 0.00083 0.00168 0.72326 D494 1.52469 0.00003 0.00193 0.00003 0.00195 1.52664 D495 -1.12735 -0.00009 -0.00807 -0.00143 -0.00949 -1.13683 D496 2.32162 0.00000 -0.00102 0.00041 -0.00066 2.32096 D497 3.12472 0.00000 0.00005 -0.00039 -0.00039 3.12433 D498 0.47269 -0.00011 -0.00995 -0.00184 -0.01183 0.46086 D499 -0.72150 -0.00002 -0.00163 0.00046 -0.00115 -0.72266 D500 -2.32144 0.00001 0.00108 0.00039 0.00153 -2.31991 D501 1.12738 0.00009 0.00726 0.00225 0.00949 1.13687 D502 -0.47256 0.00012 0.00997 0.00218 0.01218 -0.46038 D503 -1.52470 -0.00003 -0.00282 0.00054 -0.00227 -1.52697 D504 -3.12464 -0.00001 -0.00011 0.00047 0.00041 -3.12423 D505 -0.72194 -0.00002 -0.00187 0.00120 -0.00066 -0.72259 D506 -1.52467 -0.00003 -0.00244 0.00079 -0.00165 -1.52632 D507 1.12791 0.00010 0.00632 0.00428 0.01059 1.13849 D508 -2.32064 0.00000 -0.00008 0.00051 0.00049 -2.32015 D509 -3.12337 -0.00002 -0.00066 0.00010 -0.00051 -3.12387 D510 -0.47079 0.00011 0.00811 0.00359 0.01173 -0.45906 D511 0.72071 0.00004 0.00124 0.00074 0.00196 0.72267 D512 2.32088 0.00000 -0.00012 -0.00096 -0.00114 2.31974 D513 -1.12842 -0.00009 -0.00660 -0.00285 -0.00944 -1.13787 D514 0.47175 -0.00013 -0.00796 -0.00456 -0.01255 0.45920 D515 1.52453 0.00004 0.00246 0.00040 0.00285 1.52738 D516 3.12471 0.00000 0.00110 -0.00130 -0.00026 3.12445 D517 -0.72160 -0.00003 -0.00028 -0.00071 -0.00097 -0.72257 D518 -1.52466 -0.00004 -0.00208 -0.00035 -0.00242 -1.52708 D519 1.12852 0.00010 0.00806 0.00260 0.01066 1.13918 D520 -2.32019 -0.00001 0.00109 0.00017 0.00132 -2.31887 D521 -3.12325 -0.00002 -0.00072 0.00053 -0.00012 -3.12337 D522 -0.47007 0.00011 0.00943 0.00348 0.01295 -0.45711 D523 0.72085 0.00004 0.00205 -0.00024 0.00180 0.72266 D524 2.32053 0.00001 -0.00037 -0.00053 -0.00095 2.31958 D525 -1.12938 -0.00009 -0.00702 -0.00326 -0.01028 -1.13966 D526 0.47030 -0.00012 -0.00944 -0.00355 -0.01303 0.45726 D527 1.52393 0.00004 0.00276 -0.00012 0.00263 1.52656 D528 3.12361 0.00002 0.00034 -0.00041 -0.00013 3.12348 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.048211 0.001800 NO RMS Displacement 0.005511 0.001200 NO Predicted change in Energy=-1.156173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.490979 -0.002408 0.002412 2 34 0 6.265807 -2.451666 1.060088 3 34 0 6.266974 2.136793 1.595969 4 34 0 6.268893 0.305780 -2.645560 5 48 0 4.915398 -1.785502 -3.647888 6 34 0 6.201256 -4.194345 -3.117092 7 48 0 4.415021 -5.737628 -4.266644 8 48 0 4.918841 2.574123 -3.137585 9 34 0 6.206123 4.795391 -2.066093 10 48 0 4.422629 6.562642 -2.831913 11 48 0 4.916757 4.051740 0.284335 12 48 0 4.913662 -4.009986 -0.658093 13 48 0 4.912735 1.430032 3.803266 14 34 0 6.197398 -0.608955 5.193575 15 48 0 4.409543 -0.830594 7.102328 16 48 0 4.910614 -2.272498 3.371983 17 34 0 2.469321 -0.000305 -0.000018 18 48 0 1.758279 0.313166 -2.678374 19 48 0 1.753746 -2.476502 1.068708 20 48 0 1.756074 2.163076 1.610545 21 34 0 2.297992 4.625352 0.582151 22 48 0 1.645866 4.875270 -2.100782 23 34 0 2.024775 7.349248 -3.165985 24 34 0 2.297259 -1.810069 -4.294576 25 48 0 1.640845 -4.258601 -3.168705 26 34 0 2.016414 -6.420542 -4.776246 27 34 0 2.300357 2.751528 -3.760622 28 34 0 2.294269 -4.634730 -0.500216 29 34 0 2.291261 -2.816903 3.716476 30 48 0 1.635914 -0.617606 5.273257 31 34 0 2.010839 -0.929392 7.949062 32 34 0 2.293942 1.881362 4.263520 33 48 0 -2.038362 0.000238 -0.000817 34 34 0 -1.306091 0.310548 -2.653389 35 48 0 -2.509933 -1.828635 -3.810081 36 34 0 -1.311805 -4.197445 -3.124602 37 48 0 -2.786290 -5.982472 -4.456864 38 34 0 -1.310526 -2.453658 1.058103 39 48 0 -2.514673 -4.172942 -0.660917 40 34 0 -1.308583 2.143992 1.593929 41 48 0 -2.510854 4.214180 0.317876 42 34 0 -1.308031 4.808226 -2.073537 43 48 0 -2.784579 6.851178 -2.957867 44 48 0 -2.508046 2.660197 -3.284285 45 48 0 -2.517883 -2.384230 3.487443 46 34 0 -1.315987 -0.607587 5.196436 47 48 0 -2.790159 -0.863518 7.409256 48 48 0 -2.514164 1.516416 3.942594 49 34 0 -4.997952 0.001320 -0.002756 50 48 0 -5.427235 0.319178 -2.715700 51 48 0 -5.432422 -2.507017 1.079187 52 48 0 -5.428477 2.192677 1.627836 53 34 0 -5.151171 2.769106 -3.785729 54 48 0 -5.575728 4.965140 -2.143888 55 34 0 -5.263237 7.401377 -3.192417 56 34 0 -5.153730 4.652321 0.580072 57 34 0 -5.152912 -1.818922 -4.321446 58 48 0 -5.577014 -4.334365 -3.230737 59 34 0 -5.264940 -6.463605 -4.813066 60 34 0 -5.157654 -4.658738 -0.507760 61 34 0 -5.161539 -2.828064 3.733655 62 48 0 -5.580262 -0.624586 5.365672 63 34 0 -5.269816 -0.932269 8.000080 64 34 0 -5.157126 1.894619 4.284266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033027 0.0028382 0.0028378 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12065.3222009140 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44515 LenP2D= 88152. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11358557 A.U. after 15 cycles Convg = 0.4381D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44515 LenP2D= 88152. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000159530 -0.000241454 0.000117839 2 34 -0.000012707 0.000167569 0.000030217 3 34 0.000033351 0.000049461 -0.000122186 4 34 -0.000132736 -0.000019407 -0.000103966 5 48 -0.000104163 0.000007762 0.000119132 6 34 0.000057545 -0.000026349 -0.000034505 7 48 -0.000179674 -0.000049710 0.000151288 8 48 0.000074274 -0.000026974 -0.000145987 9 34 0.000011352 -0.000053812 0.000150615 10 48 0.000002436 0.000045724 -0.000279898 11 48 -0.000040143 -0.000054403 -0.000118530 12 48 -0.000169383 -0.000048015 0.000059585 13 48 0.000105027 0.000099938 0.000184825 14 34 -0.000088451 -0.000130436 -0.000062354 15 48 0.000211210 0.000194159 0.000161689 16 48 0.000163407 0.000022512 0.000035577 17 34 -0.000158020 0.000488674 -0.000054028 18 48 -0.000027649 -0.000650689 0.000035918 19 48 0.000259055 -0.000507272 0.000455672 20 48 0.000476381 -0.000514249 -0.000036496 21 34 0.000005529 0.000154064 0.000215044 22 48 0.000019035 -0.000117892 -0.000049141 23 34 -0.000087633 0.000136189 0.000210426 24 34 0.000065010 0.000133670 -0.000142780 25 48 -0.000024418 -0.000114571 0.000027807 26 34 0.000136606 0.000170903 -0.000182074 27 34 -0.000102329 0.000091655 0.000155301 28 34 0.000248390 0.000112531 -0.000095474 29 34 -0.000247668 -0.000094436 -0.000122235 30 48 0.000087855 -0.000124134 -0.000014560 31 34 -0.000227465 0.000000740 -0.000156205 32 34 -0.000166518 0.000062424 -0.000109543 33 48 -0.000185638 0.000448761 -0.000086574 34 34 0.000163883 0.000073210 0.000072246 35 48 0.000096034 -0.000001064 -0.000160802 36 34 0.000069874 0.000280280 -0.000171889 37 48 -0.000078475 -0.000184118 0.000168403 38 34 0.000045214 -0.000078582 -0.000231726 39 48 0.000121536 0.000068282 0.000047587 40 34 -0.000148039 -0.000055709 0.000162807 41 48 0.000152470 0.000055509 0.000055412 42 34 -0.000181742 0.000322364 0.000163224 43 48 0.000113052 -0.000199983 -0.000118718 44 48 -0.000170988 -0.000032883 0.000075687 45 48 -0.000087980 -0.000079395 0.000052482 46 34 -0.000324894 0.000140568 -0.000190789 47 48 0.000164304 -0.000060426 0.000133734 48 48 -0.000008446 -0.000090750 -0.000135046 49 34 -0.000024151 0.000035311 0.000017652 50 48 -0.000033422 -0.000049896 0.000007200 51 48 -0.000026239 -0.000008866 -0.000016298 52 48 0.000001693 -0.000027794 -0.000064093 53 34 0.000102756 0.000096859 -0.000082876 54 48 -0.000001682 -0.000014681 0.000210507 55 34 0.000010622 -0.000094304 -0.000064003 56 34 -0.000146820 0.000056269 -0.000084809 57 34 -0.000041963 0.000094204 0.000070778 58 48 0.000107581 0.000044573 -0.000088751 59 34 -0.000036084 -0.000113340 0.000029718 60 34 -0.000076544 0.000069846 -0.000063800 61 34 0.000036360 0.000098069 -0.000059394 62 48 -0.000141577 -0.000082784 -0.000093641 63 34 0.000156898 -0.000009822 0.000074404 64 34 0.000025372 0.000136122 0.000090396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650689 RMS 0.000153454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000302507 RMS 0.000061560 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.42D-04 DEPred=-1.16D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 3.1680D+00 3.9388D-01 Trust test= 1.23D+00 RLast= 1.31D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00438 0.00913 0.00917 0.00918 0.01156 Eigenvalues --- 0.01329 0.01331 0.01365 0.01367 0.01441 Eigenvalues --- 0.01445 0.01448 0.01473 0.01511 0.01694 Eigenvalues --- 0.01890 0.01926 0.01939 0.02002 0.02088 Eigenvalues --- 0.02091 0.02157 0.02169 0.02759 0.02844 Eigenvalues --- 0.02874 0.02938 0.02944 0.03059 0.03067 Eigenvalues --- 0.03099 0.03252 0.03255 0.03263 0.03486 Eigenvalues --- 0.03694 0.03695 0.03802 0.03803 0.03838 Eigenvalues --- 0.03893 0.03895 0.03987 0.03989 0.04044 Eigenvalues --- 0.04181 0.04184 0.04186 0.04385 0.04620 Eigenvalues --- 0.04685 0.04687 0.04799 0.04805 0.04942 Eigenvalues --- 0.05191 0.05202 0.05206 0.05412 0.05415 Eigenvalues --- 0.05476 0.05568 0.05579 0.05583 0.05762 Eigenvalues --- 0.05901 0.05959 0.05966 0.06012 0.06015 Eigenvalues --- 0.06151 0.06160 0.06160 0.06261 0.06302 Eigenvalues --- 0.06333 0.06342 0.06355 0.06379 0.06392 Eigenvalues --- 0.06418 0.06420 0.06473 0.06529 0.06560 Eigenvalues --- 0.06561 0.06594 0.06599 0.06605 0.06624 Eigenvalues --- 0.06662 0.06665 0.06739 0.06740 0.06776 Eigenvalues --- 0.06861 0.06892 0.06893 0.06977 0.06981 Eigenvalues --- 0.07105 0.07136 0.07150 0.07199 0.07205 Eigenvalues --- 0.07256 0.07257 0.07300 0.07304 0.07310 Eigenvalues --- 0.07312 0.07348 0.07415 0.07423 0.07505 Eigenvalues --- 0.07507 0.07525 0.07531 0.07538 0.07595 Eigenvalues --- 0.07685 0.07686 0.07745 0.07784 0.07786 Eigenvalues --- 0.07902 0.07966 0.07967 0.08029 0.08144 Eigenvalues --- 0.08150 0.08289 0.08326 0.08507 0.08528 Eigenvalues --- 0.08540 0.08611 0.08625 0.08819 0.08824 Eigenvalues --- 0.08845 0.08909 0.08911 0.09129 0.09151 Eigenvalues --- 0.09249 0.09257 0.09346 0.09349 0.09363 Eigenvalues --- 0.09639 0.09642 0.10187 0.10192 0.10221 Eigenvalues --- 0.10379 0.10418 0.10461 0.10553 0.10556 Eigenvalues --- 0.10816 0.10826 0.10996 0.11139 0.11366 Eigenvalues --- 0.11684 0.11687 0.12048 0.12080 0.12094 Eigenvalues --- 0.12659 0.12662 0.13411 0.13415 0.13734 Eigenvalues --- 0.13770 0.13868 0.13874 0.14504 0.14519 Eigenvalues --- 0.14888 0.15483 0.16220 0.16220 0.16470 Eigenvalues --- 0.16476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.26468035D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39928 -0.50344 0.05670 0.22720 -0.17975 Iteration 1 RMS(Cart)= 0.00370326 RMS(Int)= 0.00004778 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.00004671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004671 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.24987 0.00010 -0.00100 0.00044 -0.00058 5.24929 R2 5.24983 0.00013 -0.00109 0.00161 0.00051 5.25034 R3 5.24782 0.00019 -0.00205 0.00257 0.00051 5.24833 R4 5.71011 0.00007 -0.00634 0.00128 -0.00517 5.70494 R5 5.07377 0.00015 -0.00130 0.00155 0.00025 5.07402 R6 5.07542 0.00008 -0.00046 0.00006 -0.00039 5.07503 R7 5.07436 0.00011 -0.00107 0.00021 -0.00085 5.07351 R8 5.07265 0.00019 -0.00191 0.00190 0.00000 5.07265 R9 5.07421 0.00015 -0.00102 0.00122 0.00021 5.07442 R10 5.07423 0.00012 -0.00094 0.00019 -0.00075 5.07348 R11 5.25660 0.00004 -0.00101 0.00004 -0.00098 5.25562 R12 5.09647 0.00000 0.00105 -0.00001 0.00106 5.09752 R13 4.96168 0.00014 -0.00057 0.00044 -0.00013 4.96155 R14 5.25689 0.00003 -0.00074 0.00043 -0.00030 5.25659 R15 6.29283 0.00009 -0.00202 -0.00053 -0.00256 6.29027 R16 4.81023 0.00003 0.00004 0.00046 0.00051 4.81074 R17 5.25712 0.00002 -0.00057 0.00041 -0.00017 5.25695 R18 5.09740 0.00000 0.00117 -0.00026 0.00093 5.09833 R19 4.96049 0.00020 -0.00126 0.00165 0.00039 4.96088 R20 5.25738 0.00003 -0.00075 0.00020 -0.00055 5.25683 R21 6.29372 0.00005 -0.00158 -0.00161 -0.00320 6.29053 R22 4.81048 -0.00001 0.00027 -0.00028 -0.00001 4.81047 R23 5.09724 -0.00001 0.00138 -0.00037 0.00103 5.09826 R24 5.09752 -0.00004 0.00149 -0.00071 0.00079 5.09831 R25 5.25765 0.00001 -0.00036 -0.00029 -0.00066 5.25699 R26 5.09652 0.00001 0.00104 0.00011 0.00117 5.09769 R27 4.95991 0.00021 -0.00137 0.00220 0.00084 4.96074 R28 5.25785 0.00000 -0.00070 0.00010 -0.00061 5.25725 R29 6.29136 0.00011 -0.00226 -0.00057 -0.00284 6.28853 R30 4.81064 0.00000 0.00021 -0.00003 0.00018 4.81082 R31 5.09738 -0.00003 0.00165 -0.00070 0.00096 5.09834 R32 5.27008 0.00001 -0.00087 0.00010 -0.00057 5.26951 R33 5.27290 -0.00009 0.00132 -0.00164 -0.00014 5.27277 R34 5.27191 -0.00004 -0.00010 0.00007 0.00015 5.27207 R35 5.14434 -0.00022 0.00234 -0.00199 0.00039 5.14473 R36 5.14433 -0.00021 0.00232 -0.00100 0.00136 5.14569 R37 5.79102 0.00025 0.00458 0.00630 0.01086 5.80187 R38 5.14465 -0.00025 0.00195 -0.00209 -0.00012 5.14453 R39 5.14598 -0.00029 0.00274 -0.00299 -0.00023 5.14575 R40 5.79083 0.00030 0.00472 0.00839 0.01309 5.80393 R41 5.14550 -0.00025 0.00248 -0.00151 0.00100 5.14650 R42 5.14302 -0.00021 0.00139 -0.00105 0.00037 5.14339 R43 5.79156 0.00025 0.00475 0.00635 0.01107 5.80263 R44 5.23896 0.00003 -0.00030 0.00052 0.00019 5.23915 R45 5.14019 -0.00023 -0.00001 -0.00017 -0.00018 5.14001 R46 5.24163 -0.00001 0.00071 0.00014 0.00083 5.24246 R47 5.58373 0.00003 -0.00062 -0.00540 -0.00600 5.57773 R48 5.24166 -0.00004 0.00051 -0.00035 0.00014 5.24179 R49 5.14034 -0.00024 0.00002 -0.00001 0.00001 5.14035 R50 5.24012 0.00005 0.00065 0.00056 0.00119 5.24131 R51 5.58152 0.00005 -0.00027 -0.00439 -0.00464 5.57688 R52 5.24036 0.00000 -0.00065 0.00060 -0.00008 5.24028 R53 5.13981 -0.00023 -0.00011 0.00005 -0.00006 5.13975 R54 5.24290 -0.00006 0.00097 -0.00045 0.00048 5.24338 R55 5.58021 0.00007 0.00014 -0.00403 -0.00386 5.57634 R56 5.23309 -0.00008 -0.00044 0.00109 0.00059 5.23368 R57 5.23446 -0.00011 0.00021 0.00066 0.00081 5.23527 R58 5.23405 -0.00009 0.00061 0.00058 0.00113 5.23518 R59 5.59282 0.00003 -0.00404 -0.00151 -0.00560 5.58722 R60 5.12784 -0.00015 -0.00028 -0.00194 -0.00223 5.12561 R61 5.12794 -0.00013 -0.00053 -0.00099 -0.00153 5.12642 R62 5.18097 -0.00005 -0.00218 -0.00006 -0.00228 5.17869 R63 5.08717 0.00000 -0.00034 -0.00020 -0.00058 5.08659 R64 5.04785 0.00000 0.00121 -0.00013 0.00118 5.04903 R65 5.18117 -0.00007 -0.00257 -0.00020 -0.00283 5.17835 R66 6.54833 0.00013 0.00814 0.00401 0.01214 6.56047 R67 4.81864 -0.00005 0.00064 -0.00039 0.00030 4.81894 R68 5.12703 -0.00010 -0.00089 -0.00068 -0.00159 5.12544 R69 5.12817 -0.00013 -0.00039 -0.00101 -0.00142 5.12675 R70 5.08642 0.00002 -0.00062 0.00138 0.00072 5.08714 R71 5.12651 -0.00008 -0.00113 -0.00038 -0.00152 5.12498 R72 5.12792 -0.00014 -0.00041 -0.00162 -0.00204 5.12588 R73 5.18162 -0.00006 -0.00203 0.00068 -0.00141 5.18021 R74 5.08667 0.00001 -0.00036 0.00048 0.00009 5.08676 R75 5.04804 -0.00003 0.00151 -0.00129 0.00031 5.04835 R76 5.18212 -0.00008 -0.00200 0.00002 -0.00202 5.18010 R77 6.54899 0.00011 0.00861 0.00235 0.01095 6.55994 R78 4.81842 -0.00004 0.00090 -0.00035 0.00060 4.81903 R79 5.08804 -0.00004 -0.00001 -0.00025 -0.00029 5.08775 R80 5.18270 -0.00011 -0.00155 -0.00078 -0.00239 5.18031 R81 5.08702 0.00004 -0.00008 0.00110 0.00099 5.08802 R82 5.04782 0.00001 0.00139 -0.00066 0.00082 5.04863 R83 5.18183 -0.00008 -0.00198 -0.00031 -0.00232 5.17950 R84 6.55111 0.00010 0.00804 0.00300 0.01104 6.56215 R85 4.81880 -0.00004 0.00067 0.00002 0.00073 4.81953 R86 5.08650 0.00003 -0.00029 0.00005 -0.00027 5.08622 R87 5.22515 0.00004 -0.00032 -0.00019 -0.00054 5.22461 R88 5.22711 0.00000 0.00091 -0.00103 -0.00014 5.22697 R89 5.22543 0.00006 -0.00012 0.00048 0.00034 5.22578 R90 5.07887 0.00003 0.00007 -0.00057 -0.00052 5.07835 R91 5.07951 0.00002 0.00019 -0.00041 -0.00024 5.07928 R92 5.07904 0.00002 0.00008 -0.00011 -0.00004 5.07900 R93 5.07864 0.00005 -0.00016 0.00024 0.00007 5.07871 R94 5.07881 0.00003 0.00019 -0.00071 -0.00054 5.07827 R95 5.07739 0.00010 -0.00065 0.00124 0.00057 5.07795 R96 5.24325 -0.00007 0.00124 -0.00114 0.00011 5.24337 R97 5.04678 0.00012 -0.00023 0.00054 0.00028 5.04706 R98 5.24238 -0.00005 0.00098 -0.00100 0.00000 5.24238 R99 5.24274 -0.00004 0.00083 -0.00013 0.00070 5.24344 R100 5.04766 0.00010 0.00004 0.00092 0.00094 5.04860 R101 5.24231 0.00000 0.00085 0.00050 0.00138 5.24369 R102 5.24178 -0.00001 0.00028 0.00026 0.00056 5.24233 R103 5.04636 0.00017 -0.00050 0.00194 0.00142 5.04778 R104 5.24203 -0.00002 0.00084 -0.00010 0.00075 5.24278 A1 1.96339 0.00004 0.00029 0.00122 0.00149 1.96488 A2 1.96355 0.00004 0.00004 0.00113 0.00115 1.96470 A3 1.85441 -0.00005 0.00001 -0.00147 -0.00146 1.85295 A4 1.96412 0.00005 -0.00015 0.00146 0.00129 1.96541 A5 1.85381 -0.00005 -0.00011 -0.00139 -0.00150 1.85231 A6 1.85384 -0.00005 -0.00004 -0.00152 -0.00155 1.85229 A7 1.69874 0.00002 0.00037 0.00075 0.00107 1.69981 A8 1.69932 0.00002 0.00038 0.00068 0.00101 1.70033 A9 1.91289 0.00008 -0.00089 0.00068 -0.00030 1.91259 A10 1.69964 0.00001 0.00067 0.00041 0.00103 1.70068 A11 1.69917 0.00001 0.00023 0.00053 0.00071 1.69988 A12 1.91319 0.00008 -0.00087 0.00077 -0.00020 1.91299 A13 1.69945 0.00002 0.00016 0.00056 0.00067 1.70012 A14 1.69878 0.00001 0.00029 0.00066 0.00090 1.69968 A15 1.91357 0.00006 -0.00081 0.00062 -0.00028 1.91329 A16 1.95002 0.00009 0.00114 0.00112 0.00224 1.95227 A17 2.19684 -0.00010 0.00073 -0.00048 0.00028 2.19712 A18 2.07902 0.00001 -0.00187 -0.00054 -0.00244 2.07658 A19 1.68200 0.00001 0.00097 0.00068 0.00167 1.68366 A20 1.46794 -0.00001 0.00073 0.00053 0.00122 1.46916 A21 1.68210 0.00002 0.00094 0.00044 0.00139 1.68350 A22 1.73284 -0.00006 0.00011 -0.00078 -0.00066 1.73218 A23 2.66033 -0.00013 0.00040 -0.00073 -0.00032 2.66000 A24 1.95119 0.00008 0.00086 0.00127 0.00212 1.95331 A25 2.19685 -0.00011 0.00101 -0.00086 0.00018 2.19703 A26 2.07788 0.00002 -0.00186 -0.00068 -0.00257 2.07531 A27 1.68182 -0.00001 0.00081 0.00056 0.00138 1.68320 A28 1.46814 0.00000 0.00090 0.00084 0.00171 1.46985 A29 1.68258 0.00001 0.00125 0.00014 0.00141 1.68399 A30 1.73283 -0.00005 0.00011 -0.00077 -0.00065 1.73218 A31 2.66014 -0.00011 0.00032 -0.00056 -0.00024 2.65990 A32 1.95008 0.00009 0.00076 0.00116 0.00191 1.95200 A33 2.19679 -0.00010 0.00096 -0.00052 0.00047 2.19726 A34 2.07875 0.00001 -0.00208 -0.00059 -0.00268 2.07606 A35 1.95092 0.00011 0.00069 0.00152 0.00220 1.95312 A36 2.19690 -0.00013 0.00101 -0.00089 0.00015 2.19705 A37 2.07813 0.00001 -0.00177 -0.00086 -0.00266 2.07547 A38 1.95079 0.00009 0.00105 0.00119 0.00223 1.95302 A39 2.19709 -0.00013 0.00077 -0.00074 0.00006 2.19715 A40 2.07798 0.00003 -0.00199 -0.00045 -0.00247 2.07551 A41 1.68179 0.00000 0.00094 0.00052 0.00147 1.68327 A42 1.46808 -0.00001 0.00120 0.00040 0.00157 1.46965 A43 1.68162 0.00001 0.00095 0.00045 0.00141 1.68303 A44 1.73407 -0.00008 0.00009 -0.00097 -0.00088 1.73320 A45 2.66163 -0.00014 0.00038 -0.00088 -0.00050 2.66113 A46 1.94989 0.00011 0.00075 0.00159 0.00233 1.95222 A47 2.19746 -0.00014 0.00092 -0.00098 -0.00004 2.19742 A48 2.07848 0.00002 -0.00197 -0.00067 -0.00266 2.07582 A49 1.82949 -0.00002 0.00192 -0.00068 0.00130 1.83079 A50 1.82919 -0.00003 0.00162 -0.00070 0.00097 1.83016 A51 1.82941 -0.00003 0.00179 -0.00082 0.00103 1.83044 A52 1.98473 0.00002 -0.00126 0.00055 -0.00099 1.98374 A53 1.98460 0.00002 -0.00124 0.00058 -0.00094 1.98366 A54 1.98394 0.00003 -0.00111 0.00065 -0.00075 1.98319 A55 2.01754 0.00004 -0.00003 0.00136 0.00120 2.01874 A56 2.01720 0.00003 -0.00002 0.00105 0.00089 2.01808 A57 1.82041 -0.00004 0.00148 -0.00092 0.00063 1.82104 A58 2.00773 0.00001 -0.00111 0.00045 -0.00083 2.00690 A59 1.77436 -0.00003 0.00029 -0.00156 -0.00125 1.77311 A60 1.77535 -0.00004 0.00035 -0.00160 -0.00123 1.77411 A61 2.01736 0.00004 0.00000 0.00117 0.00102 2.01838 A62 2.01831 0.00004 -0.00007 0.00117 0.00095 2.01926 A63 1.82193 -0.00007 0.00165 -0.00139 0.00035 1.82228 A64 2.00651 0.00001 -0.00068 0.00056 -0.00027 2.00624 A65 1.77466 -0.00003 -0.00006 -0.00144 -0.00148 1.77317 A66 1.77387 -0.00002 -0.00006 -0.00129 -0.00133 1.77254 A67 2.01786 0.00003 0.00010 0.00100 0.00097 2.01883 A68 2.01746 0.00003 -0.00013 0.00113 0.00087 2.01833 A69 1.82110 -0.00005 0.00150 -0.00107 0.00052 1.82162 A70 2.00693 0.00003 -0.00096 0.00091 -0.00019 2.00674 A71 1.77481 -0.00004 0.00044 -0.00167 -0.00122 1.77359 A72 1.77447 -0.00004 -0.00010 -0.00160 -0.00168 1.77278 A73 1.61343 0.00003 -0.00068 -0.00140 -0.00205 1.61138 A74 1.71196 -0.00002 0.00122 -0.00018 0.00107 1.71303 A75 1.98254 -0.00002 -0.00140 -0.00031 -0.00175 1.98079 A76 1.63284 0.00002 -0.00064 -0.00017 -0.00081 1.63203 A77 1.63065 0.00002 -0.00110 0.00037 -0.00073 1.62992 A78 2.58113 -0.00011 0.00080 -0.00105 -0.00027 2.58086 A79 2.01330 0.00001 -0.00089 0.00009 -0.00077 2.01253 A80 2.04270 0.00003 0.00045 0.00120 0.00158 2.04429 A81 1.79690 0.00003 0.00021 0.00005 0.00028 1.79719 A82 2.01437 -0.00001 -0.00039 -0.00072 -0.00108 2.01329 A83 1.73504 -0.00011 0.00056 -0.00119 -0.00066 1.73438 A84 1.79675 0.00003 0.00043 0.00022 0.00067 1.79742 A85 1.61355 0.00003 -0.00043 -0.00157 -0.00197 1.61158 A86 1.71171 -0.00003 0.00102 -0.00028 0.00077 1.71248 A87 1.98304 -0.00003 -0.00139 -0.00060 -0.00205 1.98099 A88 1.63193 0.00003 -0.00092 0.00029 -0.00063 1.63130 A89 1.63157 0.00002 -0.00076 -0.00031 -0.00107 1.63050 A90 2.58098 -0.00011 0.00031 -0.00090 -0.00061 2.58036 A91 2.01423 -0.00001 -0.00070 -0.00064 -0.00131 2.01292 A92 2.04270 0.00003 0.00047 0.00111 0.00152 2.04421 A93 1.79708 0.00001 0.00086 0.00001 0.00090 1.79798 A94 2.01348 0.00002 -0.00054 -0.00006 -0.00058 2.01291 A95 1.73484 -0.00011 0.00007 -0.00106 -0.00102 1.73382 A96 1.79672 0.00004 0.00018 0.00036 0.00056 1.79728 A97 1.61337 0.00004 -0.00067 -0.00105 -0.00170 1.61168 A98 1.71246 -0.00002 0.00091 0.00002 0.00095 1.71341 A99 1.98332 -0.00004 -0.00130 -0.00059 -0.00195 1.98137 A100 1.61373 0.00004 -0.00074 -0.00118 -0.00189 1.61184 A101 1.71235 -0.00001 0.00081 0.00019 0.00102 1.71338 A102 1.98261 -0.00003 -0.00131 -0.00045 -0.00180 1.98081 A103 1.61308 0.00005 -0.00074 -0.00097 -0.00168 1.61140 A104 1.71239 -0.00002 0.00091 0.00011 0.00104 1.71343 A105 1.98239 -0.00003 -0.00141 -0.00043 -0.00189 1.98050 A106 1.63164 0.00002 -0.00064 -0.00014 -0.00078 1.63086 A107 1.63081 0.00004 -0.00091 0.00026 -0.00065 1.63016 A108 2.58174 -0.00012 -0.00004 -0.00113 -0.00118 2.58056 A109 2.01397 0.00000 -0.00071 -0.00035 -0.00103 2.01294 A110 2.04203 0.00003 0.00081 0.00105 0.00179 2.04381 A111 1.79705 0.00003 0.00023 0.00054 0.00080 1.79785 A112 2.01375 0.00001 -0.00066 -0.00028 -0.00091 2.01284 A113 1.73532 -0.00012 -0.00035 -0.00119 -0.00156 1.73376 A114 1.79730 0.00001 0.00087 -0.00006 0.00084 1.79814 A115 1.61368 0.00004 -0.00039 -0.00149 -0.00186 1.61182 A116 1.71295 -0.00003 0.00095 -0.00024 0.00074 1.71369 A117 1.98355 -0.00003 -0.00126 -0.00061 -0.00192 1.98163 A118 1.97792 -0.00004 -0.00200 -0.00157 -0.00365 1.97427 A119 1.97699 -0.00004 -0.00208 -0.00141 -0.00358 1.97341 A120 1.83772 0.00004 0.00258 0.00161 0.00421 1.84193 A121 1.97831 -0.00005 -0.00197 -0.00165 -0.00370 1.97462 A122 1.83727 0.00007 0.00245 0.00211 0.00458 1.84185 A123 1.83752 0.00005 0.00240 0.00186 0.00428 1.84180 A124 1.84661 0.00007 0.00288 0.00214 0.00502 1.85163 A125 2.02732 0.00003 -0.00033 0.00035 0.00000 2.02732 A126 2.02672 0.00005 -0.00046 0.00038 -0.00010 2.02662 A127 1.77487 -0.00002 -0.00034 -0.00115 -0.00149 1.77338 A128 1.77481 -0.00001 -0.00056 -0.00037 -0.00093 1.77388 A129 1.96817 -0.00012 -0.00070 -0.00132 -0.00203 1.96614 A130 1.96132 -0.00007 -0.00117 -0.00112 -0.00229 1.95903 A131 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-0.00068 -0.00161 2.30437 D404 0.24483 -0.00004 -0.00215 -0.00133 -0.00339 0.24144 D405 -3.14159 0.00000 -0.00001 0.00002 0.00002 -3.14157 D406 -3.13903 -0.00002 0.00065 -0.00130 -0.00064 -3.13967 D407 -0.82031 -0.00005 -0.00102 -0.00115 -0.00224 -0.82255 D408 -0.81775 -0.00007 -0.00036 -0.00247 -0.00290 -0.82065 D409 0.82186 0.00005 0.00142 0.00044 0.00195 0.82381 D410 0.82442 0.00003 0.00208 -0.00087 0.00129 0.82570 D411 0.76809 0.00002 0.00239 0.00147 0.00384 0.77193 D412 -2.91099 0.00005 0.00117 0.00046 0.00162 -2.90937 D413 -1.34708 -0.00001 0.00029 -0.00033 -0.00003 -1.34712 D414 1.25702 0.00002 -0.00093 -0.00134 -0.00226 1.25477 D415 3.14151 -0.00012 -0.00308 -0.00108 -0.00424 3.13727 D416 -0.53757 -0.00009 -0.00430 -0.00210 -0.00646 -0.54403 D417 -1.05480 -0.00001 -0.00071 -0.00007 -0.00084 -1.05565 D418 1.05313 0.00001 0.00030 0.00111 0.00146 1.05460 D419 0.25204 -0.00004 -0.00094 -0.00128 -0.00225 0.24979 D420 2.31290 -0.00001 0.00041 -0.00061 -0.00027 2.31263 D421 -2.30561 0.00000 0.00080 0.00079 0.00156 -2.30405 D422 -0.24475 0.00003 0.00216 0.00147 0.00354 -0.24121 D423 -0.76890 -0.00001 -0.00240 -0.00043 -0.00280 -0.77170 D424 -3.14054 0.00011 0.00249 0.00187 0.00442 -3.13612 D425 1.34759 0.00003 -0.00097 0.00092 -0.00005 1.34754 D426 2.91101 -0.00005 0.00001 -0.00038 -0.00036 2.91064 D427 0.53936 0.00008 0.00489 0.00192 0.00686 0.54622 D428 -1.25569 -0.00001 0.00143 0.00096 0.00238 -1.25330 D429 -0.25051 0.00003 0.00144 0.00057 0.00204 -0.24847 D430 -2.31225 -0.00002 0.00019 -0.00018 0.00009 -2.31215 D431 2.30486 0.00000 -0.00149 -0.00040 -0.00185 2.30301 D432 0.24312 -0.00004 -0.00274 -0.00115 -0.00380 0.23932 D433 3.14130 -0.00001 -0.00011 -0.00050 -0.00060 3.14071 D434 -3.14090 -0.00002 0.00008 -0.00099 -0.00090 3.14138 D435 -0.82168 -0.00004 -0.00158 -0.00070 -0.00235 -0.82403 D436 -0.82070 -0.00005 -0.00139 -0.00120 -0.00266 -0.82336 D437 0.82283 0.00004 0.00142 0.00009 0.00159 0.82442 D438 0.82381 0.00002 0.00161 -0.00041 0.00128 0.82509 D439 0.76947 0.00003 0.00197 0.00086 0.00280 0.77227 D440 -2.91093 0.00007 0.00049 0.00128 0.00175 -2.90917 D441 -1.34774 -0.00002 0.00037 -0.00078 -0.00041 -1.34816 D442 1.25505 0.00002 -0.00111 -0.00036 -0.00146 1.25359 D443 3.13997 -0.00010 -0.00286 -0.00161 -0.00455 3.13543 D444 -0.54042 -0.00007 -0.00434 -0.00119 -0.00559 -0.54601 D445 1.05434 -0.00001 0.00079 0.00032 0.00116 1.05550 D446 -1.05491 0.00000 -0.00069 -0.00007 -0.00083 -1.05575 D447 0.25144 -0.00003 -0.00123 0.00005 -0.00120 0.25024 D448 2.31293 0.00000 0.00016 0.00037 0.00046 2.31339 D449 -2.30424 0.00000 0.00080 0.00035 0.00112 -2.30312 D450 -0.24275 0.00003 0.00219 0.00067 0.00278 -0.23997 D451 -1.36528 0.00001 0.00025 -0.00061 -0.00033 -1.36562 D452 1.36568 -0.00002 -0.00050 0.00021 -0.00032 1.36536 D453 3.08262 0.00002 0.00245 0.00046 0.00295 3.08557 D454 -0.46960 -0.00001 0.00170 0.00128 0.00296 -0.46664 D455 0.46883 0.00001 -0.00178 -0.00201 -0.00378 0.46506 D456 -3.08339 -0.00002 -0.00253 -0.00119 -0.00377 -3.08716 D457 -1.36510 0.00002 0.00010 0.00010 0.00022 -1.36488 D458 1.36591 -0.00003 0.00019 -0.00045 -0.00028 1.36563 D459 0.46986 0.00001 -0.00191 -0.00119 -0.00309 0.46677 D460 -3.08232 -0.00003 -0.00182 -0.00174 -0.00359 -3.08591 D461 3.08357 0.00002 0.00228 0.00138 0.00370 3.08727 D462 -0.46861 -0.00003 0.00237 0.00083 0.00320 -0.46541 D463 1.36606 -0.00001 0.00001 0.00049 0.00047 1.36654 D464 -1.36604 0.00002 -0.00031 0.00032 0.00004 -1.36599 D465 -0.46826 -0.00001 0.00190 0.00192 0.00381 -0.46445 D466 3.08283 0.00002 0.00159 0.00175 0.00338 3.08620 D467 -3.08208 -0.00001 -0.00223 -0.00059 -0.00286 -3.08494 D468 0.46900 0.00002 -0.00254 -0.00076 -0.00329 0.46571 D469 1.17921 0.00002 0.00095 0.00177 0.00272 1.18193 D470 -0.46784 0.00004 0.00303 0.00277 0.00583 -0.46201 D471 -1.55231 0.00006 0.00171 0.00093 0.00269 -1.54962 D472 3.08382 0.00007 0.00378 0.00193 0.00580 3.08963 D473 -1.18020 -0.00001 -0.00101 -0.00064 -0.00164 -1.18183 D474 0.46688 -0.00002 -0.00285 -0.00191 -0.00480 0.46208 D475 1.55149 -0.00005 -0.00176 0.00013 -0.00168 1.54981 D476 -3.08462 -0.00006 -0.00361 -0.00114 -0.00484 -3.08946 D477 1.17907 0.00001 0.00113 0.00080 0.00192 1.18099 D478 -0.46721 0.00002 0.00345 0.00157 0.00506 -0.46214 D479 -1.55237 0.00006 0.00105 0.00133 0.00243 -1.54993 D480 3.08454 0.00008 0.00337 0.00211 0.00557 3.09012 D481 -1.18018 0.00000 -0.00153 -0.00068 -0.00220 -1.18238 D482 0.46538 -0.00001 -0.00363 -0.00147 -0.00514 0.46025 D483 1.55130 -0.00005 -0.00140 -0.00123 -0.00268 1.54862 D484 -3.08633 -0.00006 -0.00349 -0.00202 -0.00561 -3.09194 D485 -1.18007 -0.00002 -0.00118 -0.00142 -0.00259 -1.18266 D486 0.46681 -0.00004 -0.00335 -0.00260 -0.00599 0.46081 D487 1.55277 -0.00006 -0.00088 -0.00129 -0.00222 1.55054 D488 -3.08354 -0.00009 -0.00306 -0.00247 -0.00562 -3.08916 D489 1.18044 0.00000 0.00169 0.00041 0.00210 1.18253 D490 -0.46592 0.00002 0.00393 0.00145 0.00542 -0.46051 D491 -1.55242 0.00005 0.00136 0.00032 0.00173 -1.55069 D492 3.08440 0.00007 0.00360 0.00136 0.00505 3.08946 D493 0.72326 0.00001 0.00013 -0.00057 -0.00045 0.72281 D494 1.52664 0.00000 0.00007 -0.00022 -0.00016 1.52647 D495 -1.13683 -0.00004 -0.00434 -0.00264 -0.00697 -1.14380 D496 2.32096 -0.00003 -0.00020 -0.00124 -0.00151 2.31945 D497 3.12433 -0.00005 -0.00026 -0.00089 -0.00122 3.12311 D498 0.46086 -0.00008 -0.00467 -0.00331 -0.00802 0.45284 D499 -0.72266 -0.00001 0.00003 0.00010 0.00015 -0.72251 D500 -2.31991 0.00004 0.00058 0.00088 0.00153 -2.31838 D501 1.13687 0.00004 0.00434 0.00242 0.00675 1.14363 D502 -0.46038 0.00009 0.00489 0.00320 0.00813 -0.45224 D503 -1.52697 0.00001 -0.00017 0.00018 0.00003 -1.52695 D504 -3.12423 0.00005 0.00037 0.00096 0.00141 -3.12282 D505 -0.72259 -0.00001 0.00026 0.00007 0.00035 -0.72225 D506 -1.52632 0.00001 0.00007 0.00022 0.00030 -1.52601 D507 1.13849 0.00003 0.00468 0.00141 0.00607 1.14456 D508 -2.32015 0.00004 0.00020 0.00112 0.00139 -2.31877 D509 -3.12387 0.00006 0.00001 0.00126 0.00134 -3.12253 D510 -0.45906 0.00007 0.00462 0.00245 0.00711 -0.45195 D511 0.72267 0.00000 0.00034 -0.00043 -0.00010 0.72257 D512 2.31974 -0.00004 -0.00040 -0.00067 -0.00115 2.31859 D513 -1.13787 -0.00003 -0.00422 -0.00197 -0.00618 -1.14404 D514 0.45920 -0.00008 -0.00496 -0.00222 -0.00722 0.45198 D515 1.52738 -0.00003 0.00035 -0.00093 -0.00059 1.52679 D516 3.12445 -0.00007 -0.00038 -0.00117 -0.00163 3.12282 D517 -0.72257 0.00000 0.00009 0.00043 0.00054 -0.72204 D518 -1.52708 0.00002 -0.00020 0.00065 0.00047 -1.52661 D519 1.13918 0.00003 0.00481 0.00197 0.00677 1.14596 D520 -2.31887 0.00003 0.00040 0.00066 0.00113 -2.31773 D521 -3.12337 0.00006 0.00011 0.00088 0.00106 -3.12231 D522 -0.45711 0.00007 0.00512 0.00220 0.00737 -0.44974 D523 0.72266 0.00000 0.00020 -0.00027 -0.00009 0.72257 D524 2.31958 -0.00004 -0.00044 -0.00084 -0.00135 2.31823 D525 -1.13966 -0.00003 -0.00462 -0.00168 -0.00629 -1.14595 D526 0.45726 -0.00007 -0.00526 -0.00224 -0.00755 0.44971 D527 1.52656 -0.00001 0.00034 -0.00028 0.00005 1.52661 D528 3.12348 -0.00006 -0.00031 -0.00084 -0.00122 3.12226 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.029774 0.001800 NO RMS Displacement 0.003706 0.001200 NO Predicted change in Energy=-3.293649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.495488 -0.003402 0.003142 2 34 0 6.265878 -2.471900 1.017645 3 34 0 6.267539 2.108606 1.634901 4 34 0 6.269810 0.351320 -2.640336 5 48 0 4.915374 -1.721649 -3.679070 6 34 0 6.194690 -4.142649 -3.192313 7 48 0 4.406052 -5.663742 -4.367263 8 48 0 4.920253 2.627727 -3.092707 9 34 0 6.201545 4.832762 -1.981472 10 48 0 4.416211 6.611762 -2.715867 11 48 0 4.917683 4.046290 0.357659 12 48 0 4.913378 -3.999942 -0.727451 13 48 0 4.912785 1.363125 3.829105 14 34 0 6.190882 -0.701832 5.186042 15 48 0 4.400113 -0.957003 7.088474 16 48 0 4.910729 -2.333982 3.332154 17 34 0 2.476566 -0.000904 0.000264 18 48 0 1.762562 0.359437 -2.671083 19 48 0 1.757925 -2.494755 1.024782 20 48 0 1.760515 2.133441 1.648034 21 34 0 2.298406 4.615397 0.664401 22 48 0 1.643687 4.908563 -2.013621 23 34 0 2.017400 7.401260 -3.035910 24 34 0 2.296930 -1.734269 -4.327196 25 48 0 1.636576 -4.199922 -3.241537 26 34 0 2.005836 -6.333230 -4.888320 27 34 0 2.301433 2.816793 -3.713033 28 34 0 2.293436 -4.626956 -0.580911 29 34 0 2.290714 -2.883921 3.666655 30 48 0 1.631856 -0.710743 5.258174 31 34 0 1.999739 -1.070158 7.928943 32 34 0 2.293391 1.806687 4.297052 33 48 0 -2.051973 0.000447 -0.000801 34 34 0 -1.307540 0.357009 -2.644486 35 48 0 -2.511954 -1.758504 -3.840676 36 34 0 -1.313519 -4.136623 -3.193875 37 48 0 -2.771969 -5.906741 -4.564379 38 34 0 -1.313256 -2.469450 1.013568 39 48 0 -2.518256 -4.159048 -0.732748 40 34 0 -1.309987 2.113234 1.630265 41 48 0 -2.511431 4.207106 0.394422 42 34 0 -1.306940 4.837786 -1.985891 43 48 0 -2.765861 6.907246 -2.837743 44 48 0 -2.508758 2.715875 -3.237792 45 48 0 -2.521073 -2.446734 3.442728 46 34 0 -1.317919 -0.699086 5.178492 47 48 0 -2.776371 -0.995661 7.397168 48 48 0 -2.516160 1.447690 3.966894 49 34 0 -5.008600 0.003014 -0.003461 50 48 0 -5.431348 0.368843 -2.711091 51 48 0 -5.439074 -2.524670 1.033946 52 48 0 -5.432355 2.166140 1.666432 53 34 0 -5.151707 2.837069 -3.736514 54 48 0 -5.564299 5.007163 -2.057452 55 34 0 -5.244977 7.460764 -3.062930 56 34 0 -5.154178 4.643084 0.661950 57 34 0 -5.154229 -1.740433 -4.353841 58 48 0 -5.569607 -4.277767 -3.310571 59 34 0 -5.251190 -6.377947 -4.930860 60 34 0 -5.161754 -4.647562 -0.590895 61 34 0 -5.165606 -2.892254 3.682145 62 48 0 -5.572582 -0.718437 5.356855 63 34 0 -5.256770 -1.073214 7.985458 64 34 0 -5.158663 1.820204 4.317117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033020 0.0028394 0.0028389 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12065.6060533706 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44515 LenP2D= 88153. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11362699 A.U. after 10 cycles Convg = 0.4290D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44515 LenP2D= 88153. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000142507 -0.000221934 0.000063049 2 34 -0.000010106 0.000100715 0.000077682 3 34 0.000059681 -0.000004036 -0.000061836 4 34 -0.000119643 -0.000076680 -0.000032906 5 48 -0.000167497 0.000083610 0.000098935 6 34 0.000122058 -0.000134451 0.000025079 7 48 -0.000206501 -0.000015845 0.000124830 8 48 0.000080906 0.000074356 -0.000244809 9 34 0.000039785 -0.000149282 0.000150936 10 48 0.000008297 0.000027124 -0.000238020 11 48 -0.000116557 0.000018803 -0.000210798 12 48 -0.000228787 0.000002122 0.000039394 13 48 0.000082576 0.000205197 0.000190802 14 34 -0.000020843 -0.000176544 -0.000011267 15 48 0.000181724 0.000135725 0.000144346 16 48 0.000179167 0.000130876 0.000009209 17 34 -0.000148849 0.000561677 -0.000051347 18 48 -0.000127904 -0.000550675 -0.000088159 19 48 0.000184738 -0.000334218 0.000404095 20 48 0.000439706 -0.000374284 -0.000119523 21 34 0.000000413 0.000128556 0.000363452 22 48 -0.000007580 -0.000134734 0.000065507 23 34 -0.000088973 0.000157079 0.000112991 24 34 0.000175091 0.000128807 -0.000137597 25 48 0.000076754 -0.000109916 -0.000010999 26 34 0.000096473 0.000164863 -0.000136693 27 34 -0.000061035 0.000106187 0.000266859 28 34 0.000289358 0.000059442 -0.000144971 29 34 -0.000268773 -0.000157640 -0.000145232 30 48 0.000025582 -0.000160990 -0.000079914 31 34 -0.000172301 0.000049249 -0.000124735 32 34 -0.000220464 -0.000021282 -0.000089133 33 48 -0.000114635 0.000314228 -0.000060089 34 34 0.000219537 -0.000013906 0.000085679 35 48 0.000045690 0.000001715 -0.000243502 36 34 -0.000031336 0.000142485 -0.000062820 37 48 0.000001731 -0.000143440 0.000084735 38 34 0.000093388 -0.000152493 -0.000188802 39 48 0.000160196 0.000200844 0.000094705 40 34 -0.000144446 -0.000156567 0.000166263 41 48 0.000170245 0.000118603 0.000071750 42 34 -0.000124564 0.000229447 0.000081175 43 48 0.000072531 -0.000129022 -0.000071824 44 48 -0.000229592 -0.000010034 0.000088009 45 48 -0.000214805 -0.000009609 0.000037778 46 34 -0.000176421 0.000079009 -0.000076745 47 48 0.000088021 -0.000027196 0.000072124 48 48 0.000011591 -0.000044055 -0.000209320 49 34 0.000046744 -0.000013868 0.000061505 50 48 -0.000061789 -0.000036429 0.000001813 51 48 -0.000014441 -0.000003707 0.000003590 52 48 0.000004463 0.000010273 -0.000034761 53 34 0.000107820 0.000040863 -0.000137165 54 48 -0.000027868 0.000022841 0.000163484 55 34 0.000016868 -0.000095860 -0.000092343 56 34 -0.000113175 0.000002104 -0.000121137 57 34 -0.000087490 0.000090709 0.000121792 58 48 0.000097291 0.000047768 -0.000072022 59 34 -0.000035475 -0.000071308 0.000030514 60 34 -0.000122332 -0.000012428 -0.000063525 61 34 0.000104672 0.000048517 -0.000023881 62 48 -0.000105596 -0.000023500 -0.000080002 63 34 0.000119741 -0.000040028 0.000053107 64 34 0.000024431 0.000122170 0.000110690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561677 RMS 0.000145175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000335523 RMS 0.000058474 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.14D-05 DEPred=-3.29D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 7.62D-02 DXNew= 3.1680D+00 2.2855D-01 Trust test= 1.26D+00 RLast= 7.62D-02 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00355 0.00846 0.00917 0.00920 0.00922 Eigenvalues --- 0.01331 0.01332 0.01368 0.01371 0.01458 Eigenvalues --- 0.01459 0.01465 0.01476 0.01515 0.01618 Eigenvalues --- 0.01797 0.01925 0.01943 0.01949 0.02089 Eigenvalues --- 0.02091 0.02161 0.02167 0.02764 0.02887 Eigenvalues --- 0.02917 0.02950 0.02958 0.03056 0.03063 Eigenvalues --- 0.03106 0.03255 0.03257 0.03263 0.03485 Eigenvalues --- 0.03694 0.03694 0.03802 0.03806 0.03814 Eigenvalues --- 0.03893 0.03894 0.03987 0.03989 0.04039 Eigenvalues --- 0.04181 0.04186 0.04187 0.04423 0.04629 Eigenvalues --- 0.04682 0.04687 0.04799 0.04807 0.04897 Eigenvalues --- 0.05194 0.05198 0.05207 0.05407 0.05411 Eigenvalues --- 0.05480 0.05509 0.05580 0.05582 0.05763 Eigenvalues --- 0.05883 0.05960 0.05962 0.06015 0.06016 Eigenvalues --- 0.06152 0.06156 0.06157 0.06257 0.06302 Eigenvalues --- 0.06332 0.06340 0.06356 0.06379 0.06393 Eigenvalues --- 0.06419 0.06420 0.06498 0.06527 0.06546 Eigenvalues --- 0.06557 0.06576 0.06594 0.06604 0.06615 Eigenvalues --- 0.06660 0.06663 0.06730 0.06742 0.06745 Eigenvalues --- 0.06860 0.06892 0.06894 0.06974 0.06977 Eigenvalues --- 0.07018 0.07130 0.07154 0.07198 0.07231 Eigenvalues --- 0.07256 0.07256 0.07302 0.07305 0.07309 Eigenvalues --- 0.07312 0.07349 0.07411 0.07419 0.07477 Eigenvalues --- 0.07508 0.07522 0.07529 0.07536 0.07569 Eigenvalues --- 0.07681 0.07684 0.07745 0.07781 0.07791 Eigenvalues --- 0.07914 0.07964 0.07966 0.08026 0.08112 Eigenvalues --- 0.08142 0.08218 0.08318 0.08412 0.08525 Eigenvalues --- 0.08531 0.08605 0.08618 0.08820 0.08825 Eigenvalues --- 0.08853 0.08908 0.08909 0.09124 0.09157 Eigenvalues --- 0.09242 0.09248 0.09344 0.09347 0.09385 Eigenvalues --- 0.09629 0.09635 0.10180 0.10192 0.10224 Eigenvalues --- 0.10251 0.10424 0.10429 0.10560 0.10562 Eigenvalues --- 0.10810 0.10820 0.10987 0.11056 0.11360 Eigenvalues --- 0.11676 0.11677 0.11934 0.12096 0.12100 Eigenvalues --- 0.12672 0.12675 0.13410 0.13414 0.13618 Eigenvalues --- 0.13811 0.13868 0.13887 0.13933 0.14510 Eigenvalues --- 0.14513 0.15601 0.16198 0.16199 0.16443 Eigenvalues --- 0.16450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.44361211D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.31257 -2.57692 -0.05711 0.32709 -0.00562 Iteration 1 RMS(Cart)= 0.00731757 RMS(Int)= 0.00003700 Iteration 2 RMS(Cart)= 0.00004456 RMS(Int)= 0.00001414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001414 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.24929 0.00012 0.00125 0.00039 0.00166 5.25095 R2 5.25034 0.00011 0.00329 -0.00068 0.00263 5.25296 R3 5.24833 0.00017 0.00479 -0.00025 0.00456 5.25289 R4 5.70494 0.00012 -0.00114 0.00392 0.00280 5.70774 R5 5.07402 0.00015 0.00335 -0.00018 0.00316 5.07718 R6 5.07503 0.00012 0.00121 0.00079 0.00199 5.07702 R7 5.07351 0.00016 0.00085 0.00117 0.00201 5.07552 R8 5.07265 0.00021 0.00380 0.00045 0.00425 5.07690 R9 5.07442 0.00016 0.00321 -0.00025 0.00296 5.07738 R10 5.07348 0.00018 0.00131 0.00135 0.00266 5.07613 R11 5.25562 0.00007 -0.00002 0.00075 0.00072 5.25634 R12 5.09752 -0.00004 0.00116 -0.00063 0.00052 5.09804 R13 4.96155 0.00017 0.00228 0.00087 0.00315 4.96471 R14 5.25659 0.00004 0.00087 -0.00023 0.00062 5.25721 R15 6.29027 0.00009 -0.00189 0.00054 -0.00134 6.28893 R16 4.81074 0.00003 0.00157 0.00013 0.00170 4.81244 R17 5.25695 0.00002 0.00052 -0.00039 0.00012 5.25707 R18 5.09833 -0.00004 0.00077 -0.00092 -0.00016 5.09816 R19 4.96088 0.00020 0.00405 0.00012 0.00417 4.96505 R20 5.25683 0.00004 0.00007 0.00010 0.00016 5.25699 R21 6.29053 0.00005 -0.00405 0.00041 -0.00363 6.28689 R22 4.81047 0.00004 0.00031 0.00114 0.00145 4.81191 R23 5.09826 -0.00006 0.00069 -0.00128 -0.00061 5.09766 R24 5.09831 -0.00008 0.00011 -0.00102 -0.00092 5.09739 R25 5.25699 0.00003 -0.00019 0.00009 -0.00011 5.25688 R26 5.09769 -0.00004 0.00149 -0.00111 0.00038 5.09807 R27 4.96074 0.00018 0.00487 -0.00055 0.00432 4.96506 R28 5.25725 0.00001 -0.00027 -0.00015 -0.00043 5.25681 R29 6.28853 0.00011 -0.00206 0.00111 -0.00094 6.28759 R30 4.81082 0.00003 0.00080 0.00067 0.00147 4.81229 R31 5.09834 -0.00006 0.00043 -0.00081 -0.00039 5.09795 R32 5.26951 0.00001 0.00052 -0.00068 -0.00016 5.26935 R33 5.27277 -0.00011 -0.00137 -0.00172 -0.00309 5.26968 R34 5.27207 -0.00007 0.00037 -0.00178 -0.00141 5.27066 R35 5.14473 -0.00026 -0.00413 -0.00102 -0.00515 5.13958 R36 5.14569 -0.00029 -0.00266 -0.00169 -0.00435 5.14135 R37 5.80187 0.00013 0.02323 0.00179 0.02499 5.82687 R38 5.14453 -0.00027 -0.00554 -0.00033 -0.00587 5.13867 R39 5.14575 -0.00031 -0.00632 -0.00073 -0.00706 5.13870 R40 5.80393 0.00018 0.02775 0.00215 0.02988 5.83381 R41 5.14650 -0.00034 -0.00400 -0.00219 -0.00618 5.14032 R42 5.14339 -0.00024 -0.00370 -0.00057 -0.00427 5.13913 R43 5.80263 0.00014 0.02376 0.00211 0.02585 5.82848 R44 5.23915 0.00003 0.00103 -0.00029 0.00075 5.23990 R45 5.14001 -0.00016 -0.00494 0.00255 -0.00239 5.13762 R46 5.24246 -0.00005 0.00054 -0.00119 -0.00065 5.24181 R47 5.57773 0.00003 -0.00610 -0.00294 -0.00903 5.56870 R48 5.24179 -0.00006 -0.00116 -0.00055 -0.00170 5.24009 R49 5.14035 -0.00019 -0.00480 0.00218 -0.00262 5.13773 R50 5.24131 0.00001 0.00217 -0.00155 0.00062 5.24193 R51 5.57688 0.00004 -0.00386 -0.00284 -0.00668 5.57020 R52 5.24028 -0.00001 -0.00046 -0.00028 -0.00072 5.23955 R53 5.13975 -0.00017 -0.00468 0.00262 -0.00206 5.13770 R54 5.24338 -0.00010 -0.00127 -0.00117 -0.00243 5.24095 R55 5.57634 0.00005 -0.00260 -0.00251 -0.00508 5.57126 R56 5.23368 -0.00006 -0.00034 0.00121 0.00090 5.23459 R57 5.23527 -0.00008 -0.00039 0.00089 0.00054 5.23581 R58 5.23518 -0.00009 0.00030 0.00053 0.00086 5.23605 R59 5.58722 0.00004 -0.00796 -0.00181 -0.00980 5.57742 R60 5.12561 -0.00011 -0.00532 0.00033 -0.00499 5.12062 R61 5.12642 -0.00011 -0.00394 -0.00037 -0.00430 5.12211 R62 5.17869 0.00002 -0.00384 0.00196 -0.00189 5.17681 R63 5.08659 0.00001 0.00029 0.00031 0.00059 5.08718 R64 5.04903 -0.00004 0.00008 -0.00056 -0.00047 5.04856 R65 5.17835 0.00002 -0.00509 0.00257 -0.00253 5.17581 R66 6.56047 0.00008 0.01960 0.00121 0.02080 6.58127 R67 4.81894 -0.00002 -0.00091 0.00133 0.00043 4.81937 R68 5.12544 -0.00009 -0.00350 -0.00042 -0.00392 5.12152 R69 5.12675 -0.00013 -0.00430 -0.00069 -0.00499 5.12176 R70 5.08714 -0.00002 0.00311 -0.00187 0.00125 5.08839 R71 5.12498 -0.00007 -0.00287 -0.00045 -0.00333 5.12165 R72 5.12588 -0.00011 -0.00506 0.00022 -0.00483 5.12104 R73 5.18021 -0.00002 -0.00287 0.00094 -0.00194 5.17827 R74 5.08676 0.00000 0.00201 -0.00082 0.00119 5.08795 R75 5.04835 -0.00001 -0.00131 0.00035 -0.00094 5.04742 R76 5.18010 -0.00003 -0.00433 0.00131 -0.00302 5.17708 R77 6.55994 0.00006 0.01632 0.00138 0.01769 6.57763 R78 4.81903 -0.00003 -0.00015 0.00049 0.00036 4.81938 R79 5.08775 -0.00004 0.00013 -0.00042 -0.00028 5.08747 R80 5.18031 -0.00003 -0.00553 0.00186 -0.00368 5.17663 R81 5.08802 -0.00001 0.00320 -0.00217 0.00104 5.08906 R82 5.04863 0.00000 0.00017 -0.00021 -0.00003 5.04861 R83 5.17950 -0.00001 -0.00454 0.00208 -0.00247 5.17703 R84 6.56215 0.00005 0.01695 0.00162 0.01856 6.58071 R85 4.81953 -0.00004 -0.00005 0.00005 0.00001 4.81954 R86 5.08622 0.00004 0.00137 -0.00020 0.00117 5.08739 R87 5.22461 0.00011 -0.00071 0.00207 0.00135 5.22595 R88 5.22697 0.00003 -0.00121 0.00085 -0.00038 5.22658 R89 5.22578 0.00007 0.00059 0.00066 0.00123 5.22701 R90 5.07835 0.00009 -0.00054 0.00175 0.00120 5.07955 R91 5.07928 0.00005 -0.00030 0.00074 0.00044 5.07971 R92 5.07900 0.00004 0.00012 0.00050 0.00062 5.07962 R93 5.07871 0.00006 0.00084 0.00015 0.00099 5.07970 R94 5.07827 0.00007 -0.00052 0.00130 0.00077 5.07905 R95 5.07795 0.00009 0.00256 -0.00019 0.00237 5.08032 R96 5.24337 -0.00005 -0.00165 0.00111 -0.00054 5.24283 R97 5.04706 0.00013 0.00327 0.00019 0.00346 5.05052 R98 5.24238 -0.00002 -0.00108 0.00126 0.00019 5.24257 R99 5.24344 -0.00005 -0.00029 0.00019 -0.00010 5.24334 R100 5.04860 0.00008 0.00383 -0.00087 0.00296 5.05156 R101 5.24369 -0.00003 0.00181 -0.00063 0.00118 5.24487 R102 5.24233 -0.00001 0.00050 0.00041 0.00091 5.24324 R103 5.04778 0.00012 0.00559 -0.00155 0.00403 5.05181 R104 5.24278 -0.00003 0.00033 0.00047 0.00080 5.24358 A1 1.96488 0.00003 0.00272 0.00064 0.00333 1.96821 A2 1.96470 0.00003 0.00234 0.00072 0.00303 1.96774 A3 1.85295 -0.00004 -0.00292 -0.00084 -0.00375 1.84919 A4 1.96541 0.00004 0.00273 0.00094 0.00364 1.96904 A5 1.85231 -0.00004 -0.00293 -0.00098 -0.00391 1.84840 A6 1.85229 -0.00004 -0.00311 -0.00083 -0.00393 1.84836 A7 1.69981 0.00000 0.00147 0.00043 0.00189 1.70171 A8 1.70033 0.00001 0.00138 0.00046 0.00184 1.70217 A9 1.91259 0.00009 -0.00027 0.00119 0.00091 1.91350 A10 1.70068 -0.00001 0.00095 0.00013 0.00108 1.70176 A11 1.69988 0.00000 0.00070 0.00042 0.00112 1.70100 A12 1.91299 0.00008 -0.00010 0.00107 0.00096 1.91395 A13 1.70012 0.00001 0.00064 0.00062 0.00125 1.70137 A14 1.69968 0.00000 0.00096 0.00039 0.00134 1.70102 A15 1.91329 0.00007 -0.00030 0.00093 0.00062 1.91391 A16 1.95227 0.00006 0.00337 0.00079 0.00417 1.95643 A17 2.19712 -0.00012 -0.00038 -0.00087 -0.00125 2.19587 A18 2.07658 0.00006 -0.00266 0.00006 -0.00260 2.07398 A19 1.68366 -0.00003 0.00187 -0.00015 0.00172 1.68539 A20 1.46916 -0.00003 0.00147 -0.00020 0.00127 1.47043 A21 1.68350 -0.00002 0.00125 0.00033 0.00158 1.68508 A22 1.73218 -0.00004 -0.00114 -0.00070 -0.00184 1.73034 A23 2.66000 -0.00010 -0.00196 -0.00032 -0.00229 2.65772 A24 1.95331 0.00006 0.00334 0.00096 0.00430 1.95761 A25 2.19703 -0.00012 -0.00085 -0.00094 -0.00179 2.19524 A26 2.07531 0.00006 -0.00284 0.00009 -0.00275 2.07256 A27 1.68320 -0.00004 0.00131 0.00025 0.00156 1.68476 A28 1.46985 -0.00003 0.00219 -0.00052 0.00167 1.47152 A29 1.68399 -0.00002 0.00118 0.00017 0.00135 1.68534 A30 1.73218 -0.00003 -0.00109 -0.00066 -0.00175 1.73043 A31 2.65990 -0.00008 -0.00158 -0.00022 -0.00180 2.65809 A32 1.95200 0.00007 0.00310 0.00112 0.00423 1.95622 A33 2.19726 -0.00012 -0.00023 -0.00091 -0.00113 2.19613 A34 2.07606 0.00005 -0.00306 0.00007 -0.00300 2.07307 A35 1.95312 0.00009 0.00373 0.00109 0.00481 1.95794 A36 2.19705 -0.00014 -0.00110 -0.00101 -0.00211 2.19494 A37 2.07547 0.00005 -0.00325 -0.00004 -0.00329 2.07218 A38 1.95302 0.00007 0.00345 0.00114 0.00459 1.95762 A39 2.19715 -0.00014 -0.00100 -0.00092 -0.00192 2.19523 A40 2.07551 0.00007 -0.00260 0.00009 -0.00251 2.07301 A41 1.68327 -0.00003 0.00148 0.00035 0.00183 1.68510 A42 1.46965 -0.00004 0.00174 -0.00055 0.00119 1.47084 A43 1.68303 -0.00002 0.00127 0.00036 0.00163 1.68466 A44 1.73320 -0.00005 -0.00160 -0.00073 -0.00233 1.73087 A45 2.66113 -0.00011 -0.00234 -0.00036 -0.00270 2.65844 A46 1.95222 0.00009 0.00394 0.00112 0.00506 1.95727 A47 2.19742 -0.00015 -0.00137 -0.00095 -0.00232 2.19510 A48 2.07582 0.00005 -0.00312 -0.00008 -0.00321 2.07261 A49 1.83079 -0.00003 0.00131 -0.00124 0.00006 1.83085 A50 1.83016 -0.00004 0.00085 -0.00122 -0.00037 1.82980 A51 1.83044 -0.00003 0.00089 -0.00106 -0.00017 1.83027 A52 1.98374 0.00002 -0.00102 0.00097 -0.00005 1.98369 A53 1.98366 0.00002 -0.00090 0.00090 0.00000 1.98366 A54 1.98319 0.00003 -0.00056 0.00100 0.00043 1.98362 A55 2.01874 0.00003 0.00207 0.00067 0.00274 2.02148 A56 2.01808 0.00003 0.00146 0.00090 0.00235 2.02043 A57 1.82104 -0.00004 -0.00010 -0.00121 -0.00131 1.81973 A58 2.00690 0.00001 -0.00068 0.00044 -0.00027 2.00664 A59 1.77311 -0.00002 -0.00190 -0.00084 -0.00274 1.77036 A60 1.77411 -0.00003 -0.00209 -0.00082 -0.00291 1.77120 A61 2.01838 0.00003 0.00173 0.00071 0.00243 2.02081 A62 2.01926 0.00004 0.00161 0.00096 0.00256 2.02182 A63 1.82228 -0.00006 -0.00080 -0.00137 -0.00217 1.82011 A64 2.00624 0.00000 -0.00001 0.00024 0.00022 2.00646 A65 1.77317 -0.00002 -0.00226 -0.00059 -0.00284 1.77033 A66 1.77254 -0.00001 -0.00174 -0.00075 -0.00249 1.77005 A67 2.01883 0.00003 0.00158 0.00075 0.00232 2.02115 A68 2.01833 0.00002 0.00140 0.00071 0.00209 2.02043 A69 1.82162 -0.00005 -0.00030 -0.00137 -0.00167 1.81995 A70 2.00674 0.00003 0.00053 0.00054 0.00105 2.00779 A71 1.77359 -0.00003 -0.00205 -0.00096 -0.00300 1.77059 A72 1.77278 -0.00002 -0.00267 -0.00052 -0.00318 1.76961 A73 1.61138 0.00006 -0.00211 -0.00050 -0.00262 1.60876 A74 1.71303 -0.00003 0.00125 -0.00042 0.00084 1.71387 A75 1.98079 -0.00002 -0.00265 -0.00018 -0.00283 1.97796 A76 1.63203 0.00003 -0.00128 0.00003 -0.00126 1.63077 A77 1.62992 0.00003 -0.00064 0.00022 -0.00042 1.62950 A78 2.58086 -0.00013 -0.00183 -0.00110 -0.00294 2.57791 A79 2.01253 0.00002 -0.00072 -0.00022 -0.00094 2.01159 A80 2.04429 0.00002 0.00257 0.00083 0.00338 2.04767 A81 1.79719 0.00003 0.00084 0.00035 0.00119 1.79838 A82 2.01329 0.00000 -0.00184 -0.00016 -0.00200 2.01129 A83 1.73438 -0.00014 -0.00258 -0.00117 -0.00376 1.73062 A84 1.79742 0.00003 0.00152 0.00010 0.00162 1.79904 A85 1.61158 0.00006 -0.00222 -0.00041 -0.00264 1.60894 A86 1.71248 -0.00004 0.00078 -0.00041 0.00037 1.71285 A87 1.98099 -0.00003 -0.00323 -0.00028 -0.00351 1.97748 A88 1.63130 0.00004 -0.00041 0.00003 -0.00038 1.63092 A89 1.63050 0.00002 -0.00179 0.00029 -0.00150 1.62900 A90 2.58036 -0.00012 -0.00219 -0.00114 -0.00333 2.57703 A91 2.01292 0.00000 -0.00231 0.00009 -0.00221 2.01071 A92 2.04421 0.00003 0.00242 0.00092 0.00333 2.04754 A93 1.79798 0.00001 0.00154 0.00008 0.00162 1.79960 A94 2.01291 0.00002 -0.00034 -0.00063 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2.30437 0.00000 -0.00402 -0.00002 -0.00402 2.30035 D404 0.24144 -0.00003 -0.00700 -0.00049 -0.00745 0.23399 D405 -3.14157 0.00000 -0.00016 0.00004 -0.00013 3.14149 D406 -3.13967 -0.00001 -0.00240 0.00003 -0.00237 3.14115 D407 -0.82255 -0.00005 -0.00507 -0.00035 -0.00543 -0.82798 D408 -0.82065 -0.00007 -0.00731 -0.00037 -0.00767 -0.82832 D409 0.82381 0.00005 0.00374 0.00051 0.00426 0.82806 D410 0.82570 0.00003 0.00150 0.00049 0.00202 0.82772 D411 0.77193 0.00001 0.00764 0.00040 0.00804 0.77996 D412 -2.90937 0.00003 0.00203 0.00032 0.00239 -2.90698 D413 -1.34712 -0.00001 0.00074 -0.00050 0.00021 -1.34690 D414 1.25477 0.00002 -0.00487 -0.00057 -0.00543 1.24934 D415 3.13727 -0.00010 -0.00593 -0.00117 -0.00715 3.13011 D416 -0.54403 -0.00007 -0.01154 -0.00125 -0.01280 -0.55683 D417 -1.05565 0.00000 -0.00079 -0.00016 -0.00094 -1.05659 D418 1.05460 0.00000 0.00264 0.00001 0.00266 1.05726 D419 0.24979 -0.00005 -0.00513 -0.00047 -0.00563 0.24416 D420 2.31263 -0.00002 -0.00191 -0.00022 -0.00218 2.31045 D421 -2.30405 0.00000 0.00380 0.00062 0.00441 -2.29964 D422 -0.24121 0.00003 0.00702 0.00087 0.00786 -0.23335 D423 -0.77170 0.00000 -0.00544 0.00052 -0.00492 -0.77662 D424 -3.13612 0.00009 0.00697 0.00130 0.00831 -3.12781 D425 1.34754 0.00004 -0.00027 0.00132 0.00107 1.34861 D426 2.91064 -0.00005 -0.00037 -0.00114 -0.00153 2.90911 D427 0.54622 0.00004 0.01205 -0.00036 0.01170 0.55792 D428 -1.25330 -0.00001 0.00480 -0.00033 0.00446 -1.24885 D429 -0.24847 0.00003 0.00421 -0.00020 0.00404 -0.24443 D430 -2.31215 0.00000 0.00100 -0.00032 0.00072 -2.31143 D431 2.30301 0.00001 -0.00385 0.00062 -0.00322 2.29979 D432 0.23932 -0.00002 -0.00706 0.00050 -0.00653 0.23279 D433 3.14071 0.00000 -0.00127 0.00025 -0.00102 3.13969 D434 3.14138 -0.00002 -0.00275 0.00050 -0.00225 3.13913 D435 -0.82403 -0.00003 -0.00475 0.00044 -0.00432 -0.82835 D436 -0.82336 -0.00004 -0.00624 0.00068 -0.00555 -0.82891 D437 0.82442 0.00003 0.00303 0.00049 0.00352 0.82794 D438 0.82509 0.00002 0.00155 0.00073 0.00229 0.82738 D439 0.77227 0.00002 0.00605 0.00029 0.00634 0.77860 D440 -2.90917 0.00004 0.00279 -0.00010 0.00271 -2.90647 D441 -1.34816 -0.00002 -0.00007 -0.00048 -0.00057 -1.34872 D442 1.25359 0.00000 -0.00334 -0.00087 -0.00420 1.24939 D443 3.13543 -0.00008 -0.00653 -0.00089 -0.00746 3.12796 D444 -0.54601 -0.00005 -0.00980 -0.00128 -0.01110 -0.55711 D445 1.05550 -0.00001 0.00169 -0.00010 0.00159 1.05708 D446 -1.05575 0.00000 -0.00074 -0.00031 -0.00104 -1.05679 D447 0.25024 -0.00004 -0.00291 -0.00080 -0.00374 0.24650 D448 2.31339 -0.00001 -0.00036 -0.00038 -0.00077 2.31262 D449 -2.30312 0.00000 0.00308 0.00046 0.00353 -2.29959 D450 -0.23997 0.00003 0.00563 0.00088 0.00649 -0.23347 D451 -1.36562 0.00001 -0.00009 0.00012 0.00005 -1.36556 D452 1.36536 -0.00001 -0.00089 0.00025 -0.00065 1.36471 D453 3.08557 0.00000 0.00424 0.00055 0.00481 3.09038 D454 -0.46664 -0.00002 0.00343 0.00068 0.00411 -0.46253 D455 0.46506 0.00003 -0.00483 -0.00009 -0.00492 0.46014 D456 -3.08716 0.00001 -0.00564 0.00004 -0.00562 -3.09278 D457 -1.36488 0.00001 0.00089 -0.00003 0.00087 -1.36400 D458 1.36563 -0.00002 -0.00151 0.00016 -0.00136 1.36427 D459 0.46677 0.00002 -0.00362 -0.00045 -0.00407 0.46270 D460 -3.08591 -0.00001 -0.00602 -0.00027 -0.00631 -3.09222 D461 3.08727 -0.00001 0.00556 0.00015 0.00572 3.09299 D462 -0.46541 -0.00003 0.00315 0.00033 0.00349 -0.46192 D463 1.36654 -0.00001 0.00033 -0.00031 0.00000 1.36654 D464 -1.36599 0.00001 0.00093 -0.00009 0.00085 -1.36515 D465 -0.46445 -0.00002 0.00496 0.00001 0.00496 -0.45949 D466 3.08620 0.00000 0.00556 0.00023 0.00580 3.09201 D467 -3.08494 0.00000 -0.00402 -0.00061 -0.00464 -3.08959 D468 0.46571 0.00003 -0.00341 -0.00038 -0.00380 0.46191 D469 1.18193 0.00001 0.00464 0.00029 0.00492 1.18685 D470 -0.46201 0.00002 0.00844 0.00085 0.00930 -0.45271 D471 -1.54962 0.00004 0.00547 0.00027 0.00575 -1.54387 D472 3.08963 0.00005 0.00927 0.00083 0.01012 3.09975 D473 -1.18183 -0.00001 -0.00254 -0.00073 -0.00326 -1.18509 D474 0.46208 -0.00002 -0.00662 -0.00148 -0.00811 0.45397 D475 1.54981 -0.00004 -0.00351 -0.00068 -0.00420 1.54560 D476 -3.08946 -0.00005 -0.00759 -0.00143 -0.00905 -3.09851 D477 1.18099 0.00002 0.00313 0.00070 0.00382 1.18481 D478 -0.46214 0.00001 0.00692 0.00097 0.00789 -0.45425 D479 -1.54993 0.00005 0.00561 0.00056 0.00618 -1.54375 D480 3.09012 0.00005 0.00940 0.00083 0.01025 3.10037 D481 -1.18238 -0.00001 -0.00314 -0.00023 -0.00337 -1.18575 D482 0.46025 0.00000 -0.00655 -0.00074 -0.00730 0.45294 D483 1.54862 -0.00004 -0.00557 -0.00012 -0.00569 1.54293 D484 -3.09194 -0.00004 -0.00897 -0.00063 -0.00962 -3.10156 D485 -1.18266 -0.00001 -0.00447 -0.00015 -0.00462 -1.18728 D486 0.46081 -0.00002 -0.00881 -0.00060 -0.00942 0.45140 D487 1.55054 -0.00005 -0.00530 -0.00046 -0.00576 1.54478 D488 -3.08916 -0.00006 -0.00963 -0.00091 -0.01056 -3.09973 D489 1.18253 0.00000 0.00306 0.00048 0.00353 1.18607 D490 -0.46051 0.00001 0.00725 0.00073 0.00799 -0.45252 D491 -1.55069 0.00004 0.00391 0.00077 0.00468 -1.54600 D492 3.08946 0.00005 0.00810 0.00102 0.00914 3.09860 D493 0.72281 0.00001 -0.00189 -0.00022 -0.00212 0.72069 D494 1.52647 0.00000 -0.00161 -0.00009 -0.00171 1.52476 D495 -1.14380 -0.00001 -0.01123 -0.00089 -0.01211 -1.15591 D496 2.31945 -0.00005 -0.00299 -0.00090 -0.00391 2.31554 D497 3.12311 -0.00006 -0.00272 -0.00077 -0.00351 3.11961 D498 0.45284 -0.00006 -0.01234 -0.00157 -0.01390 0.43894 D499 -0.72251 -0.00001 0.00119 0.00004 0.00123 -0.72128 D500 -2.31838 0.00005 0.00280 0.00068 0.00350 -2.31489 D501 1.14363 0.00001 0.01091 0.00078 0.01168 1.15531 D502 -0.45224 0.00006 0.01253 0.00142 0.01395 -0.43829 D503 -1.52695 0.00001 0.00158 0.00000 0.00158 -1.52536 D504 -3.12282 0.00006 0.00320 0.00064 0.00385 -3.11897 D505 -0.72225 0.00000 0.00158 -0.00013 0.00146 -0.72079 D506 -1.52601 0.00001 0.00197 -0.00030 0.00167 -1.52434 D507 1.14456 0.00000 0.00919 0.00108 0.01026 1.15482 D508 -2.31877 0.00005 0.00302 0.00075 0.00379 -2.31498 D509 -3.12253 0.00006 0.00341 0.00058 0.00400 -3.11853 D510 -0.45195 0.00006 0.01062 0.00196 0.01259 -0.43937 D511 0.72257 0.00000 -0.00119 -0.00037 -0.00157 0.72100 D512 2.31859 -0.00005 -0.00220 -0.00083 -0.00305 2.31554 D513 -1.14404 -0.00001 -0.00969 -0.00127 -0.01094 -1.15499 D514 0.45198 -0.00006 -0.01070 -0.00173 -0.01243 0.43955 D515 1.52679 -0.00002 -0.00298 0.00027 -0.00272 1.52408 D516 3.12282 -0.00007 -0.00400 -0.00019 -0.00420 3.11862 D517 -0.72204 0.00000 0.00175 -0.00032 0.00145 -0.72059 D518 -1.52661 0.00002 0.00250 -0.00025 0.00225 -1.52436 D519 1.14596 0.00000 0.01047 0.00024 0.01070 1.15666 D520 -2.31773 0.00004 0.00191 0.00058 0.00251 -2.31523 D521 -3.12231 0.00006 0.00266 0.00064 0.00331 -3.11900 D522 -0.44974 0.00004 0.01063 0.00114 0.01176 -0.43798 D523 0.72257 0.00000 -0.00131 -0.00033 -0.00165 0.72092 D524 2.31823 -0.00005 -0.00274 -0.00056 -0.00333 2.31490 D525 -1.14595 0.00000 -0.00965 -0.00083 -0.01047 -1.15642 D526 0.44971 -0.00005 -0.01108 -0.00107 -0.01214 0.43757 D527 1.52661 -0.00002 -0.00148 -0.00036 -0.00184 1.52477 D528 3.12226 -0.00006 -0.00291 -0.00060 -0.00351 3.11875 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.057304 0.001800 NO RMS Displacement 0.007329 0.001200 NO Predicted change in Energy=-4.740026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.507655 -0.002226 -0.001376 2 34 0 -6.269883 -2.669078 0.165899 3 34 0 -6.269211 1.186204 -2.396092 4 34 0 -6.270961 1.475336 2.225945 5 48 0 -4.915091 0.061643 4.065009 6 34 0 -6.186755 -2.331539 4.691495 7 48 0 -4.390637 -3.185724 6.408049 8 48 0 -4.919544 3.720354 1.635102 9 34 0 -6.190169 5.223472 -0.330919 10 48 0 -4.395965 7.139244 -0.448574 11 48 0 -4.916693 3.486605 -2.091716 12 48 0 -4.917195 -3.280661 2.405256 13 48 0 -4.914329 -0.447903 -4.042812 14 34 0 -6.184551 -2.901728 -4.365001 15 48 0 -4.386410 -3.962822 -5.959987 16 48 0 -4.915735 -3.557264 -1.977804 17 34 0 -2.487251 -0.000583 -0.000255 18 48 0 -1.771896 1.490515 2.244780 19 48 0 -1.771655 -2.690505 0.168537 20 48 0 -1.771408 1.198385 -2.414625 21 34 0 -2.297141 3.859566 -2.616790 22 48 0 -1.635364 5.286174 -0.333054 23 34 0 -1.991661 7.976151 -0.501799 24 34 0 -2.295868 0.335145 4.650523 25 48 0 -1.631284 -2.355378 4.743178 26 34 0 -1.984874 -3.552832 7.158291 27 34 0 -2.300083 4.156101 2.111389 28 34 0 -2.297238 -3.907556 2.542763 29 34 0 -2.295533 -4.196859 -2.033947 30 48 0 -1.628504 -2.932639 -4.409745 31 34 0 -1.980484 -4.424536 -6.655176 32 34 0 -2.294308 -0.251561 -4.655153 33 48 0 2.076255 -0.000162 -0.000111 34 34 0 1.311378 1.473578 2.217115 35 48 0 2.517140 0.101216 4.218447 36 34 0 1.315130 -2.319265 4.666798 37 48 0 2.743382 -3.321599 6.689860 38 34 0 1.315301 -2.659032 0.167191 39 48 0 2.523156 -3.422423 2.470117 40 34 0 1.312723 1.184183 -2.385830 41 48 0 2.516301 3.605326 -2.198791 42 34 0 1.310278 5.202715 -0.327247 43 48 0 2.737907 7.455683 -0.469124 44 48 0 2.514321 3.853299 1.730598 45 48 0 2.524696 -3.706836 -2.020343 46 34 0 1.318467 -2.886362 -4.338941 47 48 0 2.747271 -4.134649 -6.219842 48 48 0 2.519420 -0.428023 -4.199236 49 34 0 5.027698 0.003453 0.000983 50 48 0 5.442053 1.516777 2.278241 51 48 0 5.450601 -2.724373 0.173340 52 48 0 5.442718 1.219748 -2.448348 53 34 0 5.157495 4.184950 2.119745 54 48 0 5.550009 5.408571 -0.339097 55 34 0 5.216512 8.055064 -0.505690 56 34 0 5.159763 3.886646 -2.625558 57 34 0 5.159346 0.336854 4.676901 58 48 0 5.556605 -2.403524 4.853608 59 34 0 5.222280 -3.582478 7.229348 60 34 0 5.167445 -3.921918 2.563143 61 34 0 5.169808 -4.211745 -2.048048 62 48 0 5.558159 -2.993108 -4.510271 63 34 0 5.226793 -4.461491 -6.719481 64 34 0 5.162317 -0.251990 -4.680567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033015 0.0028410 0.0028407 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12065.9201397859 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44510 LenP2D= 88154. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11374126 A.U. after 15 cycles Convg = 0.4937D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44510 LenP2D= 88154. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000053453 -0.000122510 -0.000056416 2 34 -0.000038885 0.000072260 0.000066079 3 34 -0.000032200 0.000058463 0.000075502 4 34 -0.000027251 0.000067285 0.000014711 5 48 -0.000091135 0.000009720 0.000090514 6 34 0.000041922 -0.000079720 0.000062255 7 48 -0.000062701 0.000002040 -0.000002662 8 48 0.000105263 0.000080636 -0.000177511 9 34 0.000012951 -0.000113831 0.000023438 10 48 0.000047097 -0.000037162 -0.000066194 11 48 -0.000127170 -0.000053189 -0.000223378 12 48 -0.000126346 -0.000058460 -0.000046458 13 48 0.000043774 0.000116534 0.000150812 14 34 0.000016932 -0.000070933 0.000048387 15 48 0.000100808 0.000011561 -0.000000912 16 48 0.000129777 0.000091433 -0.000072202 17 34 -0.000100216 0.000390105 -0.000067321 18 48 -0.000054344 -0.000075517 -0.000147300 19 48 -0.000009084 0.000063298 0.000041637 20 48 0.000047208 0.000012974 -0.000046069 21 34 0.000004085 -0.000013002 0.000200781 22 48 -0.000061465 -0.000007931 0.000269646 23 34 -0.000031047 0.000052663 -0.000070009 24 34 0.000094936 0.000004593 -0.000013737 25 48 0.000261316 0.000022018 -0.000085933 26 34 -0.000045902 0.000035903 0.000047881 27 34 0.000038266 0.000073735 0.000187757 28 34 0.000025836 -0.000045705 -0.000078389 29 34 -0.000061511 -0.000091798 -0.000009151 30 48 -0.000154273 -0.000090255 -0.000119758 31 34 0.000013752 0.000066713 0.000047161 32 34 -0.000080596 -0.000098853 -0.000025974 33 48 0.000047334 0.000077999 -0.000018053 34 34 0.000223929 -0.000251057 0.000086483 35 48 -0.000098974 0.000051435 -0.000236997 36 34 -0.000082568 -0.000066822 0.000028694 37 48 0.000012048 -0.000083617 -0.000002581 38 34 0.000136786 -0.000324236 -0.000054856 39 48 0.000139605 0.000338723 0.000071642 40 34 -0.000051713 -0.000357074 0.000166877 41 48 0.000072044 0.000213730 0.000021736 42 34 0.000032748 0.000009357 -0.000012154 43 48 0.000028943 -0.000072316 -0.000031260 44 48 -0.000221474 0.000148375 0.000120448 45 48 -0.000289231 0.000140521 -0.000033269 46 34 0.000080112 -0.000005753 0.000056310 47 48 0.000049926 -0.000076573 -0.000017474 48 48 -0.000072915 0.000146521 -0.000218734 49 34 0.000047912 -0.000077064 0.000077407 50 48 -0.000088820 -0.000066511 -0.000082894 51 48 0.000006860 -0.000015848 0.000083447 52 48 0.000073565 0.000093207 0.000006041 53 34 0.000056085 -0.000029709 -0.000099951 54 48 -0.000004295 0.000021306 -0.000044443 55 34 -0.000017275 0.000022732 -0.000017350 56 34 -0.000032171 -0.000087096 -0.000076307 57 34 -0.000058663 0.000023969 0.000110517 58 48 -0.000003781 -0.000036728 0.000053303 59 34 0.000060695 0.000069031 -0.000043515 60 34 -0.000135777 -0.000106046 -0.000052356 61 34 0.000139743 -0.000061800 0.000044645 62 48 0.000068148 0.000090275 0.000006960 63 34 -0.000067249 -0.000005392 -0.000003704 64 34 0.000015175 0.000003393 0.000094199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390105 RMS 0.000103876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000197886 RMS 0.000038919 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.14D-04 DEPred=-4.74D-05 R= 2.41D+00 SS= 1.41D+00 RLast= 1.44D-01 DXNew= 3.1680D+00 4.3298D-01 Trust test= 2.41D+00 RLast= 1.44D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00345 0.00758 0.00924 0.00927 0.00932 Eigenvalues --- 0.01335 0.01337 0.01377 0.01380 0.01468 Eigenvalues --- 0.01478 0.01490 0.01498 0.01524 0.01566 Eigenvalues --- 0.01780 0.01927 0.01938 0.01948 0.02094 Eigenvalues --- 0.02098 0.02170 0.02173 0.02759 0.02906 Eigenvalues --- 0.02922 0.02975 0.02984 0.03050 0.03059 Eigenvalues --- 0.03123 0.03250 0.03271 0.03276 0.03475 Eigenvalues --- 0.03686 0.03687 0.03758 0.03813 0.03816 Eigenvalues --- 0.03893 0.03897 0.03989 0.03991 0.04028 Eigenvalues --- 0.04180 0.04186 0.04188 0.04517 0.04638 Eigenvalues --- 0.04675 0.04689 0.04775 0.04810 0.04843 Eigenvalues --- 0.05149 0.05182 0.05186 0.05317 0.05401 Eigenvalues --- 0.05407 0.05487 0.05581 0.05585 0.05675 Eigenvalues --- 0.05766 0.05956 0.05959 0.06020 0.06023 Eigenvalues --- 0.06151 0.06151 0.06158 0.06221 0.06287 Eigenvalues --- 0.06318 0.06339 0.06365 0.06366 0.06394 Eigenvalues --- 0.06397 0.06427 0.06436 0.06514 0.06525 Eigenvalues --- 0.06547 0.06552 0.06594 0.06602 0.06606 Eigenvalues --- 0.06658 0.06660 0.06682 0.06747 0.06751 Eigenvalues --- 0.06847 0.06878 0.06895 0.06907 0.06975 Eigenvalues --- 0.06977 0.07126 0.07152 0.07194 0.07240 Eigenvalues --- 0.07255 0.07256 0.07286 0.07308 0.07311 Eigenvalues --- 0.07315 0.07323 0.07358 0.07424 0.07437 Eigenvalues --- 0.07508 0.07514 0.07531 0.07535 0.07537 Eigenvalues --- 0.07680 0.07683 0.07745 0.07782 0.07795 Eigenvalues --- 0.07924 0.07961 0.07971 0.07997 0.08017 Eigenvalues --- 0.08139 0.08168 0.08318 0.08401 0.08531 Eigenvalues --- 0.08538 0.08592 0.08605 0.08819 0.08823 Eigenvalues --- 0.08831 0.08903 0.08905 0.09115 0.09176 Eigenvalues --- 0.09225 0.09229 0.09311 0.09343 0.09352 Eigenvalues --- 0.09608 0.09618 0.09868 0.10197 0.10202 Eigenvalues --- 0.10271 0.10432 0.10434 0.10575 0.10579 Eigenvalues --- 0.10774 0.10826 0.10929 0.10976 0.11349 Eigenvalues --- 0.11637 0.11665 0.11715 0.12121 0.12131 Eigenvalues --- 0.12688 0.12695 0.13211 0.13406 0.13415 Eigenvalues --- 0.13785 0.13862 0.13903 0.13906 0.14497 Eigenvalues --- 0.14501 0.15629 0.16156 0.16163 0.16395 Eigenvalues --- 0.16402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.74016977D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69958 -1.80143 1.26216 -0.09879 -0.06153 Iteration 1 RMS(Cart)= 0.00268610 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25095 0.00006 0.00079 -0.00030 0.00049 5.25144 R2 5.25296 -0.00003 0.00033 -0.00120 -0.00088 5.25209 R3 5.25289 0.00001 0.00111 -0.00081 0.00030 5.25319 R4 5.70774 0.00007 0.00319 0.00132 0.00450 5.71224 R5 5.07718 0.00004 0.00078 0.00010 0.00088 5.07806 R6 5.07702 0.00007 0.00104 0.00016 0.00120 5.07822 R7 5.07552 0.00014 0.00124 0.00130 0.00254 5.07806 R8 5.07690 0.00009 0.00145 0.00078 0.00223 5.07913 R9 5.07738 0.00005 0.00077 0.00050 0.00127 5.07865 R10 5.07613 0.00010 0.00157 0.00003 0.00161 5.07774 R11 5.25634 0.00002 0.00066 -0.00024 0.00043 5.25677 R12 5.09804 -0.00004 -0.00021 0.00005 -0.00016 5.09789 R13 4.96471 0.00004 0.00144 -0.00020 0.00124 4.96594 R14 5.25721 -0.00001 0.00010 -0.00033 -0.00022 5.25699 R15 6.28893 0.00004 0.00028 0.00022 0.00051 6.28943 R16 4.81244 0.00001 0.00044 0.00020 0.00065 4.81308 R17 5.25707 -0.00002 -0.00021 -0.00026 -0.00047 5.25661 R18 5.09816 -0.00005 -0.00049 -0.00038 -0.00087 5.09730 R19 4.96505 0.00005 0.00128 0.00032 0.00160 4.96665 R20 5.25699 -0.00001 0.00010 0.00001 0.00011 5.25710 R21 6.28689 0.00009 -0.00031 0.00167 0.00136 6.28825 R22 4.81191 0.00004 0.00091 0.00001 0.00092 4.81284 R23 5.09766 -0.00004 -0.00080 0.00021 -0.00058 5.09708 R24 5.09739 -0.00003 -0.00072 -0.00007 -0.00078 5.09660 R25 5.25688 -0.00002 0.00012 -0.00062 -0.00051 5.25637 R26 5.09807 -0.00005 -0.00045 0.00008 -0.00037 5.09770 R27 4.96506 0.00004 0.00089 0.00095 0.00184 4.96690 R28 5.25681 -0.00001 -0.00018 -0.00017 -0.00035 5.25646 R29 6.28759 0.00008 0.00070 0.00086 0.00155 6.28914 R30 4.81229 0.00002 0.00069 0.00001 0.00070 4.81300 R31 5.09795 -0.00005 -0.00045 -0.00064 -0.00109 5.09686 R32 5.26935 -0.00005 -0.00021 -0.00080 -0.00101 5.26834 R33 5.26968 -0.00010 -0.00157 -0.00090 -0.00247 5.26721 R34 5.27066 -0.00012 -0.00131 -0.00132 -0.00263 5.26803 R35 5.13958 -0.00008 -0.00194 0.00045 -0.00150 5.13808 R36 5.14135 -0.00020 -0.00225 -0.00149 -0.00374 5.13761 R37 5.82687 -0.00011 0.00706 -0.00087 0.00619 5.83306 R38 5.13867 -0.00008 -0.00193 -0.00006 -0.00198 5.13668 R39 5.13870 -0.00008 -0.00233 0.00010 -0.00224 5.13646 R40 5.83381 -0.00013 0.00821 -0.00135 0.00686 5.84067 R41 5.14032 -0.00014 -0.00300 0.00013 -0.00287 5.13745 R42 5.13913 -0.00010 -0.00164 -0.00044 -0.00209 5.13704 R43 5.82848 -0.00009 0.00744 -0.00034 0.00710 5.83558 R44 5.23990 -0.00003 0.00018 -0.00120 -0.00102 5.23888 R45 5.13762 0.00004 0.00020 0.00034 0.00054 5.13817 R46 5.24181 -0.00010 -0.00077 -0.00171 -0.00249 5.23932 R47 5.56870 0.00004 -0.00263 -0.00081 -0.00344 5.56526 R48 5.24009 -0.00006 -0.00077 -0.00071 -0.00149 5.23860 R49 5.13773 0.00005 -0.00012 0.00079 0.00067 5.13840 R50 5.24193 -0.00010 -0.00052 -0.00188 -0.00241 5.23952 R51 5.57020 0.00001 -0.00217 -0.00085 -0.00302 5.56718 R52 5.23955 -0.00002 -0.00041 -0.00045 -0.00086 5.23869 R53 5.13770 0.00005 0.00023 0.00079 0.00102 5.13872 R54 5.24095 -0.00006 -0.00132 -0.00027 -0.00160 5.23935 R55 5.57126 0.00001 -0.00165 -0.00092 -0.00257 5.56870 R56 5.23459 -0.00001 0.00056 0.00046 0.00103 5.23561 R57 5.23581 -0.00006 0.00034 -0.00069 -0.00035 5.23546 R58 5.23605 -0.00009 0.00030 -0.00095 -0.00065 5.23540 R59 5.57742 0.00004 -0.00267 -0.00025 -0.00292 5.57450 R60 5.12062 0.00001 -0.00097 0.00027 -0.00069 5.11993 R61 5.12211 -0.00004 -0.00129 -0.00048 -0.00177 5.12034 R62 5.17681 0.00008 0.00051 0.00047 0.00098 5.17778 R63 5.08718 -0.00003 0.00045 -0.00032 0.00013 5.08731 R64 5.04856 -0.00001 -0.00066 0.00019 -0.00047 5.04809 R65 5.17581 0.00014 0.00062 0.00126 0.00188 5.17769 R66 6.58127 0.00001 0.00484 0.00091 0.00576 6.58702 R67 4.81937 0.00004 0.00058 0.00019 0.00077 4.82014 R68 5.12152 -0.00003 -0.00116 0.00016 -0.00100 5.12053 R69 5.12176 -0.00004 -0.00170 0.00002 -0.00168 5.12008 R70 5.08839 -0.00009 -0.00053 -0.00073 -0.00126 5.08713 R71 5.12165 0.00001 -0.00100 0.00027 -0.00073 5.12092 R72 5.12104 0.00002 -0.00106 0.00027 -0.00079 5.12025 R73 5.17827 0.00004 -0.00017 0.00000 -0.00017 5.17810 R74 5.08795 -0.00004 0.00009 -0.00024 -0.00015 5.08780 R75 5.04742 0.00004 -0.00010 0.00013 0.00003 5.04745 R76 5.17708 0.00008 -0.00026 0.00062 0.00036 5.17744 R77 6.57763 0.00001 0.00427 0.00154 0.00582 6.58345 R78 4.81938 0.00004 0.00022 0.00050 0.00072 4.82011 R79 5.08747 -0.00005 -0.00020 -0.00065 -0.00085 5.08662 R80 5.17663 0.00008 -0.00010 0.00035 0.00025 5.17688 R81 5.08906 -0.00011 -0.00072 -0.00140 -0.00212 5.08693 R82 5.04861 -0.00001 -0.00015 -0.00060 -0.00075 5.04785 R83 5.17703 0.00008 0.00035 -0.00016 0.00019 5.17723 R84 6.58071 0.00001 0.00454 0.00167 0.00621 6.58692 R85 4.81954 0.00003 -0.00015 0.00059 0.00044 4.81998 R86 5.08739 -0.00004 0.00046 -0.00050 -0.00004 5.08735 R87 5.22595 0.00016 0.00133 0.00160 0.00293 5.22889 R88 5.22658 0.00008 0.00027 0.00083 0.00110 5.22768 R89 5.22701 0.00011 0.00045 0.00153 0.00198 5.22899 R90 5.07955 0.00005 0.00122 -0.00044 0.00078 5.08033 R91 5.07971 0.00005 0.00048 0.00007 0.00055 5.08026 R92 5.07962 0.00004 0.00036 -0.00023 0.00013 5.07975 R93 5.07970 0.00007 0.00034 0.00084 0.00118 5.08088 R94 5.07905 0.00009 0.00092 0.00080 0.00172 5.08076 R95 5.08032 0.00003 0.00049 0.00048 0.00097 5.08129 R96 5.24283 0.00001 0.00032 0.00015 0.00046 5.24329 R97 5.05052 0.00000 0.00122 -0.00037 0.00085 5.05137 R98 5.24257 0.00002 0.00068 0.00016 0.00085 5.24342 R99 5.24334 -0.00002 -0.00014 -0.00002 -0.00016 5.24318 R100 5.05156 -0.00009 0.00045 -0.00136 -0.00091 5.05065 R101 5.24487 -0.00005 -0.00010 -0.00057 -0.00067 5.24419 R102 5.24324 0.00002 0.00034 0.00062 0.00096 5.24421 R103 5.05181 -0.00006 0.00038 -0.00030 0.00008 5.05189 R104 5.24358 -0.00001 0.00032 0.00058 0.00089 5.24447 A1 1.96821 -0.00001 0.00103 -0.00008 0.00095 1.96916 A2 1.96774 0.00002 0.00105 0.00027 0.00132 1.96905 A3 1.84919 -0.00001 -0.00124 -0.00026 -0.00149 1.84770 A4 1.96904 0.00001 0.00123 0.00001 0.00124 1.97029 A5 1.84840 -0.00001 -0.00135 0.00008 -0.00127 1.84713 A6 1.84836 -0.00001 -0.00127 -0.00006 -0.00134 1.84702 A7 1.70171 -0.00001 0.00061 -0.00019 0.00042 1.70212 A8 1.70217 0.00000 0.00062 -0.00017 0.00045 1.70261 A9 1.91350 0.00009 0.00083 0.00085 0.00167 1.91517 A10 1.70176 -0.00001 0.00027 0.00019 0.00046 1.70221 A11 1.70100 0.00001 0.00043 0.00035 0.00078 1.70178 A12 1.91395 0.00009 0.00076 0.00072 0.00148 1.91544 A13 1.70137 0.00001 0.00055 0.00047 0.00102 1.70238 A14 1.70102 0.00000 0.00045 0.00019 0.00064 1.70166 A15 1.91391 0.00008 0.00064 0.00064 0.00128 1.91518 A16 1.95643 0.00004 0.00126 0.00071 0.00197 1.95841 A17 2.19587 -0.00010 -0.00084 -0.00081 -0.00165 2.19421 A18 2.07398 0.00005 -0.00038 -0.00020 -0.00059 2.07339 A19 1.68539 -0.00004 0.00018 -0.00001 0.00017 1.68556 A20 1.47043 -0.00004 0.00017 -0.00030 -0.00013 1.47030 A21 1.68508 -0.00004 0.00039 -0.00001 0.00038 1.68546 A22 1.73034 0.00000 -0.00074 -0.00009 -0.00083 1.72951 A23 2.65772 0.00001 -0.00083 0.00004 -0.00079 2.65693 A24 1.95761 0.00004 0.00137 0.00045 0.00182 1.95943 A25 2.19524 -0.00011 -0.00096 -0.00064 -0.00161 2.19363 A26 2.07256 0.00008 -0.00038 0.00032 -0.00006 2.07250 A27 1.68476 -0.00004 0.00034 0.00010 0.00044 1.68520 A28 1.47152 -0.00007 0.00003 -0.00058 -0.00055 1.47097 A29 1.68534 -0.00004 0.00031 -0.00033 -0.00002 1.68533 A30 1.73043 0.00000 -0.00070 -0.00018 -0.00088 1.72955 A31 2.65809 -0.00001 -0.00065 -0.00034 -0.00099 2.65710 A32 1.95622 0.00007 0.00147 0.00089 0.00236 1.95858 A33 2.19613 -0.00013 -0.00083 -0.00119 -0.00202 2.19411 A34 2.07307 0.00007 -0.00047 0.00009 -0.00038 2.07269 A35 1.95794 0.00005 0.00155 0.00079 0.00233 1.96027 A36 2.19494 -0.00009 -0.00111 -0.00049 -0.00160 2.19334 A37 2.07218 0.00005 -0.00059 0.00001 -0.00057 2.07161 A38 1.95762 0.00004 0.00154 0.00055 0.00208 1.95970 A39 2.19523 -0.00010 -0.00102 -0.00062 -0.00164 2.19359 A40 2.07301 0.00006 -0.00035 -0.00004 -0.00040 2.07261 A41 1.68510 -0.00003 0.00046 -0.00042 0.00004 1.68513 A42 1.47084 -0.00006 -0.00005 -0.00063 -0.00067 1.47016 A43 1.68466 -0.00002 0.00042 0.00062 0.00104 1.68571 A44 1.73087 -0.00001 -0.00086 -0.00030 -0.00116 1.72971 A45 2.65844 -0.00001 -0.00094 -0.00025 -0.00119 2.65724 A46 1.95727 0.00005 0.00162 0.00073 0.00234 1.95962 A47 2.19510 -0.00009 -0.00111 -0.00047 -0.00159 2.19351 A48 2.07261 0.00005 -0.00060 0.00021 -0.00039 2.07223 A49 1.83085 -0.00003 -0.00070 -0.00059 -0.00130 1.82956 A50 1.82980 -0.00002 -0.00078 -0.00029 -0.00107 1.82872 A51 1.83027 -0.00003 -0.00063 -0.00048 -0.00111 1.82916 A52 1.98369 0.00003 0.00055 0.00037 0.00091 1.98460 A53 1.98366 0.00002 0.00051 0.00038 0.00089 1.98455 A54 1.98362 0.00002 0.00067 0.00036 0.00102 1.98465 A55 2.02148 0.00000 0.00090 0.00024 0.00114 2.02263 A56 2.02043 0.00002 0.00097 0.00021 0.00118 2.02161 A57 1.81973 -0.00003 -0.00102 -0.00051 -0.00153 1.81820 A58 2.00664 0.00000 0.00024 0.00009 0.00032 2.00695 A59 1.77036 0.00001 -0.00097 -0.00005 -0.00102 1.76935 A60 1.77120 0.00000 -0.00104 -0.00021 -0.00126 1.76995 A61 2.02081 0.00000 0.00088 0.00001 0.00089 2.02170 A62 2.02182 0.00002 0.00102 0.00012 0.00114 2.02296 A63 1.82011 -0.00003 -0.00129 -0.00065 -0.00194 1.81817 A64 2.00646 -0.00001 0.00022 0.00016 0.00038 2.00684 A65 1.77033 0.00001 -0.00090 0.00005 -0.00085 1.76948 A66 1.77005 0.00001 -0.00086 0.00019 -0.00068 1.76937 A67 2.02115 0.00001 0.00090 0.00005 0.00095 2.02210 A68 2.02043 0.00002 0.00078 0.00035 0.00113 2.02156 A69 1.81995 -0.00003 -0.00117 -0.00068 -0.00185 1.81810 A70 2.00779 -0.00002 0.00054 -0.00008 0.00045 2.00824 A71 1.77059 0.00001 -0.00110 0.00019 -0.00092 1.76967 A72 1.76961 0.00001 -0.00091 0.00004 -0.00088 1.76873 A73 1.60876 0.00008 -0.00068 0.00062 -0.00005 1.60871 A74 1.71387 -0.00004 -0.00006 0.00005 -0.00001 1.71386 A75 1.97796 -0.00002 -0.00068 -0.00053 -0.00121 1.97675 A76 1.63077 0.00001 -0.00024 -0.00033 -0.00058 1.63019 A77 1.62950 0.00002 0.00003 0.00018 0.00021 1.62971 A78 2.57791 -0.00008 -0.00127 -0.00075 -0.00201 2.57590 A79 2.01159 0.00000 -0.00030 -0.00004 -0.00034 2.01126 A80 2.04767 0.00001 0.00109 0.00034 0.00143 2.04910 A81 1.79838 0.00003 0.00048 0.00032 0.00080 1.79918 A82 2.01129 0.00001 -0.00048 -0.00044 -0.00092 2.01037 A83 1.73062 -0.00008 -0.00148 -0.00054 -0.00201 1.72861 A84 1.79904 0.00002 0.00042 0.00038 0.00080 1.79984 A85 1.60894 0.00006 -0.00063 0.00022 -0.00041 1.60853 A86 1.71285 -0.00003 -0.00015 0.00012 -0.00003 1.71282 A87 1.97748 -0.00003 -0.00086 -0.00060 -0.00146 1.97602 A88 1.63092 0.00002 -0.00002 -0.00022 -0.00023 1.63069 A89 1.62900 0.00000 -0.00017 0.00001 -0.00016 1.62883 A90 2.57703 -0.00007 -0.00138 -0.00056 -0.00194 2.57509 A91 2.01071 0.00002 -0.00045 0.00012 -0.00033 2.01038 A92 2.04754 0.00002 0.00114 0.00052 0.00167 2.04921 A93 1.79960 0.00001 0.00040 0.00008 0.00048 1.80008 A94 2.01195 -0.00002 -0.00045 -0.00063 -0.00108 2.01086 A95 1.72988 -0.00006 -0.00144 -0.00054 -0.00198 1.72790 A96 1.79905 0.00002 0.00056 0.00040 0.00096 1.80001 A97 1.60971 0.00007 -0.00058 0.00023 -0.00035 1.60936 A98 1.71419 -0.00004 -0.00007 -0.00011 -0.00019 1.71400 A99 1.97777 -0.00001 -0.00097 -0.00012 -0.00109 1.97668 A100 1.61001 0.00006 -0.00038 0.00000 -0.00037 1.60964 A101 1.71487 -0.00002 0.00025 -0.00014 0.00010 1.71497 A102 1.97769 -0.00001 -0.00081 -0.00014 -0.00096 1.97673 A103 1.60973 0.00005 -0.00047 0.00000 -0.00047 1.60926 A104 1.71468 -0.00003 0.00008 -0.00025 -0.00017 1.71452 A105 1.97697 -0.00003 -0.00102 -0.00043 -0.00145 1.97551 A106 1.62948 0.00001 -0.00032 0.00050 0.00018 1.62966 A107 1.62993 0.00001 0.00011 -0.00070 -0.00059 1.62934 A108 2.57660 -0.00005 -0.00137 -0.00057 -0.00195 2.57466 A109 2.01124 -0.00001 -0.00048 -0.00070 -0.00118 2.01006 A110 2.04750 0.00001 0.00123 0.00025 0.00148 2.04898 A111 1.79985 0.00001 0.00054 0.00036 0.00090 1.80075 A112 2.01121 0.00001 -0.00050 0.00030 -0.00020 2.01101 A113 1.72932 -0.00005 -0.00142 -0.00044 -0.00186 1.72746 A114 1.79971 0.00001 0.00039 0.00026 0.00065 1.80036 A115 1.60934 0.00006 -0.00066 0.00022 -0.00043 1.60891 A116 1.71399 -0.00003 -0.00020 0.00006 -0.00014 1.71385 A117 1.97834 -0.00002 -0.00082 -0.00047 -0.00129 1.97705 A118 1.96751 0.00000 -0.00182 -0.00059 -0.00241 1.96510 A119 1.96675 0.00000 -0.00187 -0.00042 -0.00230 1.96446 A120 1.84957 0.00000 0.00214 0.00055 0.00269 1.85226 A121 1.96763 -0.00001 -0.00194 -0.00061 -0.00255 1.96508 A122 1.85022 0.00000 0.00219 0.00056 0.00275 1.85297 A123 1.84976 0.00001 0.00219 0.00076 0.00295 1.85271 A124 1.86107 0.00000 0.00254 0.00063 0.00316 1.86424 A125 2.02763 0.00004 0.00031 0.00027 0.00058 2.02821 A126 2.02703 0.00007 0.00038 0.00077 0.00115 2.02818 A127 1.77099 0.00001 -0.00063 0.00025 -0.00038 1.77061 A128 1.77306 -0.00001 -0.00026 -0.00073 -0.00099 1.77206 A129 1.96031 -0.00011 -0.00209 -0.00124 -0.00333 1.95698 A130 1.95317 -0.00007 -0.00205 -0.00110 -0.00315 1.95002 A131 2.11553 0.00009 0.00158 0.00066 0.00224 2.11777 A132 2.07160 -0.00003 -0.00019 -0.00029 -0.00048 2.07111 A133 2.04167 0.00000 0.00060 0.00013 0.00073 2.04240 A134 2.10618 -0.00002 -0.00379 -0.00109 -0.00488 2.10130 A135 2.04511 -0.00001 0.00086 -0.00002 0.00084 2.04595 A136 1.79349 0.00000 0.00115 0.00029 0.00144 1.79493 A137 1.60189 0.00003 0.00128 0.00063 0.00191 1.60380 A138 1.79305 0.00001 0.00121 0.00053 0.00175 1.79480 A139 1.50443 -0.00001 -0.00231 -0.00097 -0.00328 1.50115 A140 2.37202 -0.00003 -0.00293 -0.00139 -0.00431 2.36771 A141 1.85922 0.00001 0.00266 0.00093 0.00359 1.86281 A142 2.02908 0.00005 0.00051 0.00049 0.00100 2.03008 A143 2.02930 0.00005 0.00050 0.00032 0.00082 2.03012 A144 1.77135 -0.00001 -0.00052 -0.00031 -0.00083 1.77052 A145 1.77186 -0.00001 -0.00076 -0.00032 -0.00109 1.77077 A146 1.95850 -0.00011 -0.00223 -0.00112 -0.00335 1.95516 A147 1.95140 -0.00007 -0.00229 -0.00090 -0.00319 1.94822 A148 2.07161 -0.00005 -0.00023 -0.00034 -0.00057 2.07104 A149 2.11680 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2.31031 D421 -2.29964 -0.00002 0.00127 -0.00048 0.00078 -2.29885 D422 -0.23335 0.00000 0.00209 -0.00006 0.00203 -0.23132 D423 -0.77662 0.00002 -0.00090 -0.00005 -0.00095 -0.77757 D424 -3.12781 0.00005 0.00237 0.00082 0.00318 -3.12463 D425 1.34861 0.00004 0.00085 0.00046 0.00131 1.34991 D426 2.90911 -0.00004 -0.00095 -0.00085 -0.00179 2.90732 D427 0.55792 0.00000 0.00232 0.00003 0.00234 0.56026 D428 -1.24885 -0.00002 0.00080 -0.00034 0.00046 -1.24838 D429 -0.24443 0.00003 0.00079 -0.00015 0.00064 -0.24380 D430 -2.31143 0.00000 0.00008 -0.00048 -0.00041 -2.31185 D431 2.29979 0.00003 -0.00044 0.00020 -0.00024 2.29955 D432 0.23279 0.00000 -0.00115 -0.00014 -0.00129 0.23150 D433 3.13969 0.00001 -0.00007 0.00054 0.00047 3.14016 D434 3.13913 0.00003 -0.00034 0.00244 0.00210 3.14123 D435 -0.82835 0.00000 -0.00077 0.00045 -0.00032 -0.82868 D436 -0.82891 0.00002 -0.00105 0.00236 0.00131 -0.82761 D437 0.82794 0.00001 0.00105 0.00049 0.00154 0.82948 D438 0.82738 0.00003 0.00077 0.00240 0.00317 0.83055 D439 0.77860 -0.00002 0.00163 -0.00071 0.00092 0.77953 D440 -2.90647 0.00002 0.00049 0.00055 0.00104 -2.90543 D441 -1.34872 -0.00003 -0.00028 -0.00074 -0.00103 -1.34975 D442 1.24939 0.00001 -0.00143 0.00052 -0.00091 1.24848 D443 3.12796 -0.00006 -0.00190 -0.00177 -0.00366 3.12430 D444 -0.55711 -0.00001 -0.00305 -0.00050 -0.00354 -0.56065 D445 1.05708 -0.00003 0.00027 -0.00078 -0.00051 1.05657 D446 -1.05679 0.00001 -0.00029 -0.00050 -0.00079 -1.05758 D447 0.24650 -0.00004 -0.00134 -0.00016 -0.00150 0.24499 D448 2.31262 -0.00001 -0.00052 0.00032 -0.00020 2.31242 D449 -2.29959 -0.00002 0.00110 -0.00072 0.00038 -2.29921 D450 -0.23347 0.00001 0.00192 -0.00024 0.00168 -0.23179 D451 -1.36556 0.00000 0.00021 -0.00009 0.00012 -1.36545 D452 1.36471 0.00001 -0.00010 0.00024 0.00014 1.36485 D453 3.09038 -0.00002 0.00137 0.00017 0.00154 3.09193 D454 -0.46253 -0.00001 0.00106 0.00051 0.00157 -0.46096 D455 0.46014 0.00003 -0.00084 0.00005 -0.00079 0.45935 D456 -3.09278 0.00004 -0.00115 0.00039 -0.00077 -3.09354 D457 -1.36400 -0.00002 0.00021 -0.00050 -0.00028 -1.36428 D458 1.36427 0.00000 -0.00029 -0.00022 -0.00052 1.36375 D459 0.46270 0.00001 -0.00097 -0.00075 -0.00172 0.46098 D460 -3.09222 0.00003 -0.00148 -0.00047 -0.00195 -3.09417 D461 3.09299 -0.00004 0.00122 -0.00056 0.00066 3.09365 D462 -0.46192 -0.00002 0.00071 -0.00028 0.00043 -0.46150 D463 1.36654 -0.00001 -0.00028 -0.00065 -0.00093 1.36561 D464 -1.36515 0.00001 0.00021 0.00058 0.00079 -1.36436 D465 -0.45949 -0.00003 0.00084 -0.00055 0.00028 -0.45921 D466 3.09201 -0.00002 0.00133 0.00067 0.00200 3.09401 D467 -3.08959 0.00001 -0.00132 -0.00085 -0.00217 -3.09176 D468 0.46191 0.00002 -0.00083 0.00038 -0.00045 0.46146 D469 1.18685 0.00001 0.00107 0.00022 0.00129 1.18814 D470 -0.45271 0.00000 0.00211 0.00092 0.00303 -0.44968 D471 -1.54387 0.00001 0.00146 0.00006 0.00153 -1.54234 D472 3.09975 0.00001 0.00250 0.00076 0.00327 3.10302 D473 -1.18509 -0.00001 -0.00104 -0.00066 -0.00170 -1.18680 D474 0.45397 -0.00001 -0.00226 -0.00091 -0.00317 0.45080 D475 1.54560 -0.00001 -0.00144 -0.00044 -0.00189 1.54372 D476 -3.09851 -0.00001 -0.00266 -0.00069 -0.00335 -3.10187 D477 1.18481 0.00003 0.00116 0.00068 0.00184 1.18665 D478 -0.45425 0.00002 0.00203 0.00126 0.00329 -0.45096 D479 -1.54375 0.00003 0.00173 0.00050 0.00223 -1.54153 D480 3.10037 0.00001 0.00260 0.00108 0.00368 3.10405 D481 -1.18575 -0.00001 -0.00076 0.00015 -0.00061 -1.18636 D482 0.45294 0.00001 -0.00170 -0.00012 -0.00182 0.45112 D483 1.54293 -0.00001 -0.00133 0.00025 -0.00107 1.54186 D484 -3.10156 0.00002 -0.00226 -0.00002 -0.00228 -3.10384 D485 -1.18728 0.00000 -0.00099 0.00028 -0.00072 -1.18800 D486 0.45140 0.00002 -0.00206 0.00025 -0.00181 0.44958 D487 1.54478 -0.00002 -0.00160 -0.00106 -0.00266 1.54212 D488 -3.09973 0.00000 -0.00267 -0.00109 -0.00376 -3.10349 D489 1.18607 -0.00001 0.00098 -0.00049 0.00049 1.18656 D490 -0.45252 -0.00001 0.00189 -0.00013 0.00176 -0.45076 D491 -1.54600 0.00002 0.00157 0.00094 0.00252 -1.54349 D492 3.09860 0.00002 0.00248 0.00130 0.00378 3.10238 D493 0.72069 0.00001 -0.00063 0.00029 -0.00034 0.72035 D494 1.52476 0.00002 -0.00056 0.00041 -0.00015 1.52461 D495 -1.15591 0.00003 -0.00282 -0.00041 -0.00323 -1.15914 D496 2.31554 -0.00005 -0.00125 -0.00065 -0.00190 2.31364 D497 3.11961 -0.00004 -0.00117 -0.00053 -0.00171 3.11790 D498 0.43894 -0.00003 -0.00344 -0.00135 -0.00479 0.43415 D499 -0.72128 0.00001 0.00040 0.00025 0.00066 -0.72063 D500 -2.31489 0.00004 0.00108 0.00001 0.00109 -2.31380 D501 1.15531 -0.00001 0.00273 0.00095 0.00368 1.15899 D502 -0.43829 0.00001 0.00340 0.00071 0.00411 -0.43418 D503 -1.52536 0.00000 0.00053 0.00022 0.00075 -1.52461 D504 -3.11897 0.00003 0.00120 -0.00002 0.00119 -3.11778 D505 -0.72079 -0.00001 0.00041 0.00009 0.00051 -0.72028 D506 -1.52434 -0.00002 0.00041 -0.00005 0.00035 -1.52399 D507 1.15482 -0.00001 0.00263 0.00119 0.00383 1.15865 D508 -2.31498 0.00003 0.00122 0.00022 0.00143 -2.31354 D509 -3.11853 0.00002 0.00121 0.00007 0.00128 -3.11725 D510 -0.43937 0.00003 0.00344 0.00132 0.00476 -0.43461 D511 0.72100 0.00001 -0.00058 0.00031 -0.00027 0.72073 D512 2.31554 -0.00002 -0.00109 -0.00047 -0.00156 2.31398 D513 -1.15499 0.00001 -0.00282 -0.00069 -0.00351 -1.15850 D514 0.43955 -0.00003 -0.00333 -0.00146 -0.00479 0.43476 D515 1.52408 0.00002 -0.00062 0.00058 -0.00004 1.52404 D516 3.11862 -0.00001 -0.00113 -0.00019 -0.00132 3.11729 D517 -0.72059 0.00000 0.00021 0.00029 0.00050 -0.72009 D518 -1.52436 0.00000 0.00052 -0.00003 0.00049 -1.52387 D519 1.15666 -0.00003 0.00224 0.00028 0.00252 1.15917 D520 -2.31523 0.00004 0.00079 0.00067 0.00146 -2.31376 D521 -3.11900 0.00004 0.00110 0.00035 0.00145 -3.11754 D522 -0.43798 0.00001 0.00282 0.00066 0.00348 -0.43450 D523 0.72092 -0.00001 -0.00065 0.00040 -0.00025 0.72067 D524 2.31490 -0.00005 -0.00102 -0.00002 -0.00104 2.31386 D525 -1.15642 0.00003 -0.00251 -0.00006 -0.00258 -1.15899 D526 0.43757 -0.00001 -0.00289 -0.00047 -0.00336 0.43420 D527 1.52477 -0.00001 -0.00074 -0.00002 -0.00076 1.52400 D528 3.11875 -0.00005 -0.00111 -0.00043 -0.00155 3.11720 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.020545 0.001800 NO RMS Displacement 0.002688 0.001200 NO Predicted change in Energy=-1.076328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.510651 -0.001701 -0.000686 2 34 0 -6.269700 -2.351202 1.274545 3 34 0 -6.268724 0.067569 -2.673688 4 34 0 -6.269647 2.277700 1.397854 5 48 0 -4.915487 1.768965 3.662833 6 34 0 -6.184700 -0.138138 5.240887 7 48 0 -4.385436 -0.190280 7.155463 8 48 0 -4.918280 4.065135 -0.085042 9 34 0 -6.186546 4.603808 -2.501455 10 48 0 -4.388345 6.288911 -3.414992 11 48 0 -4.916767 2.284375 -3.365787 12 48 0 -4.918265 -1.961255 3.564214 13 48 0 -4.914989 -2.110234 -3.479052 14 34 0 -6.182647 -4.473223 -2.739889 15 48 0 -4.381626 -6.105335 -3.740319 16 48 0 -4.916690 -4.059526 -0.297858 17 34 0 -2.487865 -0.000730 -0.000435 18 48 0 -1.775352 2.297268 1.408053 19 48 0 -1.776239 -2.369128 1.285354 20 48 0 -1.775417 0.069984 -2.694652 21 34 0 -2.297200 2.397839 -3.998391 22 48 0 -1.632098 4.650364 -2.525508 23 34 0 -1.981262 7.020744 -3.810946 24 34 0 -2.295950 2.263352 4.076486 25 48 0 -1.630035 -0.138774 5.289399 26 34 0 -1.977517 -0.209259 7.985307 27 34 0 -2.298866 4.658136 0.165639 28 34 0 -2.298645 -2.473045 3.950872 29 34 0 -2.297190 -4.662819 -0.076868 30 48 0 -1.627355 -4.513348 -2.762765 31 34 0 -1.973400 -6.813903 -4.170689 32 34 0 -2.294995 -2.187800 -4.116684 33 48 0 2.083226 -0.000457 -0.000126 34 34 0 1.311180 2.268686 1.389472 35 48 0 2.518508 1.870845 3.782099 36 34 0 1.314755 -0.138236 5.204061 37 48 0 2.732539 -0.195533 7.467383 38 34 0 1.314330 -2.339460 1.270097 39 48 0 2.524874 -2.066060 3.678857 40 34 0 1.312446 0.068868 -2.660295 41 48 0 2.518788 2.340557 -3.513285 42 34 0 1.311670 4.575154 -2.484809 43 48 0 2.728399 6.564704 -3.565906 44 48 0 2.517229 4.221918 -0.050005 45 48 0 2.525971 -4.211201 -0.269230 46 34 0 1.318227 -4.440730 -2.717386 47 48 0 2.736455 -6.369872 -3.901615 48 48 0 2.521750 -2.154278 -3.628135 49 34 0 5.033123 0.002746 -0.000091 50 48 0 5.445326 2.336071 1.428897 51 48 0 5.452941 -2.399763 1.305478 52 48 0 5.447740 0.074058 -2.734987 53 34 0 5.159736 4.689105 0.160377 54 48 0 5.545891 4.765022 -2.586202 55 34 0 5.206929 7.095277 -3.851236 56 34 0 5.162222 2.419473 -4.018032 57 34 0 5.160870 2.274899 4.101464 58 48 0 5.550874 -0.136579 5.417104 59 34 0 5.211680 -0.205648 8.067283 60 34 0 5.168380 -2.477932 3.977317 61 34 0 5.169438 -4.684348 -0.083526 62 48 0 5.553509 -4.618298 -2.831140 63 34 0 5.215714 -6.880388 -4.215202 64 34 0 5.164523 -2.201635 -4.138990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033014 0.0028419 0.0028415 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12066.3843398199 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44516 LenP2D= 88172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 5.15D+00 ExpMxC= 5.15D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11372987 A.U. after 15 cycles Convg = 0.3066D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44516 LenP2D= 88172. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000036865 -0.000047165 -0.000012023 2 34 -0.000030673 0.000035880 0.000024972 3 34 -0.000019832 0.000118897 0.000011384 4 34 -0.000030193 0.000080281 0.000039542 5 48 -0.000056160 -0.000008406 0.000074787 6 34 0.000085497 -0.000101536 0.000026813 7 48 -0.000093684 0.000061179 0.000004062 8 48 0.000088358 0.000026584 -0.000100213 9 34 0.000020908 -0.000036844 -0.000056432 10 48 -0.000005446 -0.000031222 0.000019812 11 48 -0.000044751 -0.000076576 -0.000058219 12 48 -0.000106255 -0.000074586 -0.000026069 13 48 0.000027311 -0.000008926 0.000039761 14 34 0.000069016 -0.000016129 0.000016931 15 48 -0.000028963 -0.000016015 0.000046939 16 48 0.000115011 0.000043613 -0.000041310 17 34 -0.000112457 0.000203875 -0.000048408 18 48 -0.000048552 0.000132717 -0.000043519 19 48 -0.000060476 0.000181166 -0.000066576 20 48 -0.000066668 0.000159996 -0.000043651 21 34 0.000051399 -0.000058578 0.000100111 22 48 -0.000033183 0.000036389 0.000214717 23 34 0.000036050 -0.000002132 -0.000089290 24 34 0.000126562 -0.000060717 -0.000029226 25 48 0.000175576 0.000064442 -0.000075960 26 34 -0.000042385 -0.000017754 0.000044877 27 34 -0.000029836 -0.000022778 0.000043915 28 34 0.000019639 -0.000034984 0.000015968 29 34 -0.000044484 -0.000031633 0.000015785 30 48 -0.000130168 -0.000041713 -0.000101736 31 34 0.000082793 0.000025159 -0.000014998 32 34 0.000033530 -0.000112472 -0.000003604 33 48 -0.000005812 -0.000035636 0.000030791 34 34 0.000135949 -0.000233598 0.000126513 35 48 -0.000050197 0.000084560 -0.000182460 36 34 -0.000075872 0.000000145 0.000031398 37 48 0.000055025 -0.000045430 -0.000024031 38 34 0.000085600 -0.000318949 0.000003352 39 48 0.000072772 0.000166640 0.000046089 40 34 0.000078705 -0.000282800 0.000062437 41 48 0.000000149 0.000205618 0.000083357 42 34 0.000024979 0.000001999 -0.000034520 43 48 -0.000003854 -0.000056992 -0.000040831 44 48 -0.000105393 0.000094424 0.000036806 45 48 -0.000180474 0.000111972 -0.000011038 46 34 0.000101281 -0.000034048 0.000022777 47 48 -0.000001197 -0.000056471 0.000027617 48 48 -0.000064110 0.000095339 -0.000174061 49 34 0.000066944 -0.000097239 -0.000033112 50 48 -0.000040164 -0.000002980 -0.000020753 51 48 0.000045389 0.000049522 0.000039860 52 48 0.000062397 0.000009006 -0.000012839 53 34 0.000005889 -0.000000600 -0.000021126 54 48 -0.000004018 0.000012233 -0.000084754 55 34 0.000004863 0.000037611 0.000062763 56 34 -0.000015745 -0.000056773 -0.000009961 57 34 -0.000023457 -0.000020936 0.000073935 58 48 -0.000035250 -0.000020353 0.000048802 59 34 -0.000021516 0.000033778 0.000006564 60 34 -0.000081162 -0.000066223 0.000000744 61 34 0.000051715 -0.000004480 -0.000013423 62 48 0.000065230 0.000058461 0.000038976 63 34 -0.000049302 0.000013272 -0.000067916 64 34 -0.000009983 -0.000011080 0.000058903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318949 RMS 0.000077533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000189217 RMS 0.000028368 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= 1.14D-05 DEPred=-1.08D-05 R=-1.06D+00 Trust test=-1.06D+00 RLast= 5.33D-02 DXMaxT set to 9.42D-01 ITU= -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00318 0.00730 0.00926 0.00928 0.00950 Eigenvalues --- 0.01335 0.01340 0.01378 0.01383 0.01463 Eigenvalues --- 0.01480 0.01497 0.01516 0.01527 0.01542 Eigenvalues --- 0.01759 0.01912 0.01930 0.01937 0.02096 Eigenvalues --- 0.02098 0.02161 0.02177 0.02742 0.02793 Eigenvalues --- 0.02936 0.02985 0.02994 0.03042 0.03056 Eigenvalues --- 0.03130 0.03249 0.03276 0.03283 0.03416 Eigenvalues --- 0.03528 0.03681 0.03685 0.03813 0.03816 Eigenvalues --- 0.03894 0.03897 0.03989 0.03992 0.04029 Eigenvalues --- 0.04059 0.04184 0.04186 0.04199 0.04636 Eigenvalues --- 0.04684 0.04688 0.04792 0.04814 0.04831 Eigenvalues --- 0.05065 0.05178 0.05183 0.05335 0.05399 Eigenvalues --- 0.05406 0.05487 0.05583 0.05593 0.05678 Eigenvalues --- 0.05764 0.05936 0.05955 0.06004 0.06021 Eigenvalues --- 0.06104 0.06149 0.06159 0.06184 0.06259 Eigenvalues --- 0.06319 0.06334 0.06351 0.06370 0.06386 Eigenvalues --- 0.06399 0.06430 0.06439 0.06510 0.06529 Eigenvalues --- 0.06538 0.06562 0.06590 0.06598 0.06608 Eigenvalues --- 0.06659 0.06669 0.06682 0.06744 0.06752 Eigenvalues --- 0.06789 0.06873 0.06896 0.06904 0.06969 Eigenvalues --- 0.06976 0.07103 0.07125 0.07161 0.07209 Eigenvalues --- 0.07250 0.07256 0.07260 0.07306 0.07311 Eigenvalues --- 0.07314 0.07327 0.07364 0.07426 0.07437 Eigenvalues --- 0.07508 0.07513 0.07528 0.07534 0.07597 Eigenvalues --- 0.07671 0.07697 0.07746 0.07788 0.07796 Eigenvalues --- 0.07864 0.07935 0.07963 0.07988 0.08020 Eigenvalues --- 0.08134 0.08166 0.08214 0.08332 0.08536 Eigenvalues --- 0.08552 0.08577 0.08596 0.08762 0.08817 Eigenvalues --- 0.08832 0.08835 0.08905 0.08907 0.09121 Eigenvalues --- 0.09200 0.09221 0.09233 0.09341 0.09360 Eigenvalues --- 0.09527 0.09612 0.09671 0.10178 0.10200 Eigenvalues --- 0.10206 0.10320 0.10439 0.10443 0.10586 Eigenvalues --- 0.10630 0.10832 0.10851 0.10971 0.11257 Eigenvalues --- 0.11345 0.11656 0.11714 0.12125 0.12133 Eigenvalues --- 0.12698 0.12700 0.12855 0.13406 0.13410 Eigenvalues --- 0.13725 0.13878 0.13905 0.13918 0.14489 Eigenvalues --- 0.14495 0.15489 0.16145 0.16212 0.16383 Eigenvalues --- 0.16414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.00497946D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39061 0.03528 -1.53836 1.31706 -0.20459 Iteration 1 RMS(Cart)= 0.00180976 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25144 0.00003 0.00055 -0.00047 0.00008 5.25152 R2 5.25209 0.00002 -0.00085 0.00002 -0.00083 5.25125 R3 5.25319 -0.00001 -0.00010 -0.00066 -0.00077 5.25242 R4 5.71224 0.00004 0.00436 0.00080 0.00514 5.71738 R5 5.07806 0.00003 0.00023 0.00038 0.00060 5.07867 R6 5.07822 0.00006 0.00103 0.00026 0.00130 5.07951 R7 5.07806 0.00001 0.00172 -0.00008 0.00164 5.07971 R8 5.07913 -0.00003 0.00117 -0.00021 0.00097 5.08009 R9 5.07865 0.00000 0.00049 -0.00001 0.00047 5.07912 R10 5.07774 0.00007 0.00159 0.00021 0.00180 5.07953 R11 5.25677 0.00000 0.00062 -0.00012 0.00050 5.25727 R12 5.09789 -0.00003 -0.00036 -0.00037 -0.00073 5.09716 R13 4.96594 0.00008 0.00119 0.00079 0.00198 4.96793 R14 5.25699 -0.00001 -0.00020 0.00004 -0.00015 5.25684 R15 6.28943 0.00003 0.00103 0.00017 0.00119 6.29063 R16 4.81308 -0.00002 0.00020 -0.00002 0.00018 4.81326 R17 5.25661 -0.00001 -0.00054 0.00028 -0.00025 5.25635 R18 5.09730 -0.00001 -0.00071 0.00007 -0.00063 5.09666 R19 4.96665 -0.00003 0.00084 -0.00009 0.00075 4.96740 R20 5.25710 -0.00002 0.00002 0.00013 0.00016 5.25726 R21 6.28825 0.00005 0.00143 0.00078 0.00221 6.29046 R22 4.81284 0.00001 0.00088 -0.00022 0.00067 4.81350 R23 5.09708 -0.00001 -0.00080 0.00011 -0.00069 5.09639 R24 5.09660 0.00001 -0.00068 0.00018 -0.00051 5.09610 R25 5.25637 0.00000 -0.00006 0.00005 -0.00001 5.25637 R26 5.09770 -0.00003 -0.00063 -0.00018 -0.00081 5.09688 R27 4.96690 -0.00002 0.00041 0.00070 0.00111 4.96801 R28 5.25646 0.00000 -0.00029 0.00021 -0.00008 5.25638 R29 6.28914 0.00004 0.00177 0.00038 0.00214 6.29128 R30 4.81300 0.00000 0.00057 -0.00014 0.00043 4.81343 R31 5.09686 0.00000 -0.00064 0.00006 -0.00058 5.09628 R32 5.26834 -0.00007 -0.00057 -0.00082 -0.00138 5.26696 R33 5.26721 -0.00007 -0.00170 -0.00042 -0.00211 5.26510 R34 5.26803 -0.00005 -0.00210 0.00010 -0.00200 5.26603 R35 5.13808 -0.00006 -0.00111 -0.00039 -0.00149 5.13658 R36 5.13761 -0.00004 -0.00261 0.00013 -0.00248 5.13513 R37 5.83306 -0.00015 0.00344 -0.00318 0.00026 5.83332 R38 5.13668 -0.00001 -0.00119 0.00044 -0.00075 5.13593 R39 5.13646 -0.00002 -0.00130 0.00001 -0.00129 5.13517 R40 5.84067 -0.00019 0.00344 -0.00394 -0.00050 5.84017 R41 5.13745 -0.00006 -0.00257 -0.00002 -0.00259 5.13486 R42 5.13704 -0.00003 -0.00139 -0.00012 -0.00152 5.13552 R43 5.83558 -0.00013 0.00396 -0.00271 0.00126 5.83683 R44 5.23888 -0.00001 -0.00035 -0.00080 -0.00115 5.23773 R45 5.13817 0.00008 0.00090 0.00058 0.00147 5.13964 R46 5.23932 -0.00002 -0.00155 -0.00051 -0.00206 5.23726 R47 5.56526 0.00006 -0.00098 -0.00004 -0.00102 5.56424 R48 5.23860 -0.00001 -0.00091 -0.00017 -0.00108 5.23752 R49 5.13840 0.00006 0.00062 0.00067 0.00129 5.13969 R50 5.23952 -0.00005 -0.00155 -0.00094 -0.00249 5.23703 R51 5.56718 0.00001 -0.00105 -0.00060 -0.00165 5.56553 R52 5.23869 0.00000 -0.00064 0.00019 -0.00045 5.23824 R53 5.13872 0.00006 0.00094 0.00053 0.00148 5.14020 R54 5.23935 -0.00003 -0.00134 -0.00043 -0.00177 5.23758 R55 5.56870 0.00001 -0.00077 -0.00054 -0.00132 5.56738 R56 5.23561 -0.00004 0.00059 -0.00010 0.00048 5.23609 R57 5.23546 -0.00004 -0.00004 -0.00070 -0.00076 5.23470 R58 5.23540 0.00000 -0.00023 0.00047 0.00022 5.23562 R59 5.57450 0.00004 -0.00090 -0.00085 -0.00174 5.57276 R60 5.11993 0.00001 0.00014 -0.00014 0.00000 5.11993 R61 5.12034 0.00001 -0.00091 0.00015 -0.00076 5.11958 R62 5.17778 0.00006 0.00135 -0.00015 0.00121 5.17899 R63 5.08731 -0.00005 0.00041 -0.00082 -0.00040 5.08691 R64 5.04809 -0.00003 -0.00086 -0.00019 -0.00106 5.04703 R65 5.17769 0.00006 0.00197 -0.00004 0.00194 5.17963 R66 6.58702 -0.00004 0.00128 0.00133 0.00261 6.58963 R67 4.82014 0.00004 0.00072 0.00011 0.00083 4.82097 R68 5.12053 -0.00001 -0.00056 0.00006 -0.00049 5.12004 R69 5.12008 0.00002 -0.00114 0.00078 -0.00036 5.11972 R70 5.08713 -0.00004 -0.00137 0.00008 -0.00129 5.08584 R71 5.12092 -0.00003 -0.00044 -0.00021 -0.00065 5.12027 R72 5.12025 -0.00002 -0.00009 -0.00034 -0.00042 5.11984 R73 5.17810 0.00005 0.00014 -0.00003 0.00012 5.17822 R74 5.08780 -0.00005 -0.00020 -0.00066 -0.00086 5.08694 R75 5.04745 0.00003 0.00020 0.00000 0.00018 5.04763 R76 5.17744 0.00006 0.00054 0.00053 0.00108 5.17852 R77 6.58345 0.00002 0.00166 0.00275 0.00441 6.58786 R78 4.82011 0.00002 0.00041 0.00010 0.00050 4.82061 R79 5.08662 -0.00001 -0.00044 0.00006 -0.00039 5.08623 R80 5.17688 0.00010 0.00091 0.00064 0.00155 5.17844 R81 5.08693 -0.00004 -0.00181 0.00020 -0.00162 5.08532 R82 5.04785 0.00000 -0.00043 -0.00034 -0.00078 5.04708 R83 5.17723 0.00005 0.00102 -0.00042 0.00060 5.17782 R84 6.58692 0.00000 0.00176 0.00227 0.00403 6.59095 R85 4.81998 0.00005 -0.00005 0.00080 0.00075 4.82073 R86 5.08735 -0.00004 0.00028 -0.00080 -0.00052 5.08683 R87 5.22889 0.00006 0.00210 0.00038 0.00248 5.23137 R88 5.22768 0.00007 0.00080 0.00081 0.00161 5.22930 R89 5.22899 0.00004 0.00076 0.00083 0.00159 5.23059 R90 5.08033 0.00002 0.00127 -0.00071 0.00056 5.08089 R91 5.08026 0.00004 0.00058 0.00028 0.00087 5.08113 R92 5.07975 0.00008 0.00020 0.00101 0.00121 5.08096 R93 5.08088 0.00001 0.00053 0.00022 0.00075 5.08163 R94 5.08076 -0.00001 0.00145 -0.00102 0.00043 5.08119 R95 5.08129 -0.00002 0.00019 -0.00011 0.00009 5.08138 R96 5.24329 0.00002 0.00066 0.00013 0.00080 5.24409 R97 5.05137 -0.00007 0.00076 -0.00118 -0.00042 5.05094 R98 5.24342 0.00000 0.00105 -0.00051 0.00054 5.24396 R99 5.24318 0.00001 -0.00026 0.00060 0.00035 5.24353 R100 5.05065 0.00000 -0.00064 0.00021 -0.00043 5.05022 R101 5.24419 0.00000 -0.00069 0.00036 -0.00032 5.24387 R102 5.24421 0.00000 0.00046 0.00039 0.00084 5.24505 R103 5.05189 -0.00007 -0.00064 -0.00028 -0.00092 5.05097 R104 5.24447 -0.00002 0.00044 -0.00019 0.00025 5.24473 A1 1.96916 -0.00001 0.00053 -0.00032 0.00022 1.96938 A2 1.96905 0.00001 0.00078 0.00000 0.00079 1.96984 A3 1.84770 0.00000 -0.00082 0.00024 -0.00058 1.84712 A4 1.97029 0.00000 0.00072 -0.00032 0.00041 1.97069 A5 1.84713 0.00000 -0.00083 0.00027 -0.00056 1.84657 A6 1.84702 0.00000 -0.00075 0.00024 -0.00051 1.84651 A7 1.70212 0.00000 0.00032 -0.00033 -0.00001 1.70211 A8 1.70261 -0.00001 0.00037 -0.00048 -0.00011 1.70250 A9 1.91517 0.00008 0.00134 0.00053 0.00186 1.91703 A10 1.70221 0.00000 0.00022 0.00012 0.00035 1.70256 A11 1.70178 0.00002 0.00050 0.00039 0.00089 1.70267 A12 1.91544 0.00006 0.00117 0.00030 0.00147 1.91691 A13 1.70238 0.00000 0.00066 0.00009 0.00075 1.70313 A14 1.70166 0.00000 0.00038 -0.00005 0.00033 1.70200 A15 1.91518 0.00007 0.00108 0.00035 0.00143 1.91662 A16 1.95841 0.00003 0.00095 0.00049 0.00144 1.95985 A17 2.19421 -0.00008 -0.00127 -0.00059 -0.00186 2.19235 A18 2.07339 0.00006 0.00013 -0.00007 0.00006 2.07345 A19 1.68556 -0.00004 -0.00024 -0.00006 -0.00030 1.68526 A20 1.47030 -0.00003 -0.00017 -0.00035 -0.00052 1.46978 A21 1.68546 -0.00005 0.00010 -0.00027 -0.00017 1.68529 A22 1.72951 0.00001 -0.00059 0.00006 -0.00053 1.72898 A23 2.65693 0.00002 -0.00062 0.00018 -0.00043 2.65650 A24 1.95943 0.00003 0.00094 0.00047 0.00141 1.96084 A25 2.19363 -0.00007 -0.00119 -0.00035 -0.00154 2.19209 A26 2.07250 0.00005 0.00039 0.00007 0.00045 2.07295 A27 1.68520 -0.00002 0.00007 -0.00008 -0.00001 1.68520 A28 1.47097 -0.00004 -0.00064 -0.00046 -0.00110 1.46987 A29 1.68533 -0.00002 -0.00003 -0.00003 -0.00006 1.68527 A30 1.72955 0.00001 -0.00059 0.00009 -0.00049 1.72906 A31 2.65710 0.00002 -0.00063 0.00011 -0.00052 2.65658 A32 1.95858 0.00005 0.00129 0.00078 0.00207 1.96065 A33 2.19411 -0.00008 -0.00141 -0.00069 -0.00210 2.19201 A34 2.07269 0.00003 0.00022 -0.00022 0.00000 2.07269 A35 1.96027 0.00002 0.00117 0.00053 0.00170 1.96197 A36 2.19334 -0.00008 -0.00127 -0.00043 -0.00170 2.19165 A37 2.07161 0.00006 0.00013 0.00011 0.00024 2.07185 A38 1.95970 0.00003 0.00115 0.00041 0.00156 1.96126 A39 2.19359 -0.00007 -0.00125 -0.00046 -0.00171 2.19188 A40 2.07261 0.00003 0.00020 -0.00022 -0.00002 2.07259 A41 1.68513 -0.00003 -0.00004 0.00025 0.00021 1.68534 A42 1.47016 -0.00003 -0.00058 -0.00042 -0.00099 1.46917 A43 1.68571 -0.00003 0.00037 -0.00029 0.00008 1.68578 A44 1.72971 0.00001 -0.00069 0.00001 -0.00068 1.72903 A45 2.65724 0.00002 -0.00077 0.00008 -0.00069 2.65656 A46 1.95962 0.00003 0.00118 0.00056 0.00174 1.96136 A47 2.19351 -0.00007 -0.00120 -0.00021 -0.00141 2.19210 A48 2.07223 0.00005 0.00015 0.00010 0.00024 2.07247 A49 1.82956 -0.00002 -0.00132 -0.00009 -0.00142 1.82814 A50 1.82872 -0.00002 -0.00121 0.00001 -0.00119 1.82753 A51 1.82916 -0.00002 -0.00109 -0.00013 -0.00122 1.82793 A52 1.98460 0.00002 0.00099 0.00012 0.00110 1.98570 A53 1.98455 0.00002 0.00092 0.00007 0.00097 1.98552 A54 1.98465 0.00001 0.00104 -0.00002 0.00102 1.98566 A55 2.02263 0.00000 0.00063 -0.00016 0.00046 2.02309 A56 2.02161 0.00001 0.00085 -0.00002 0.00082 2.02243 A57 1.81820 -0.00002 -0.00137 -0.00008 -0.00145 1.81675 A58 2.00695 -0.00002 0.00048 -0.00037 0.00011 2.00706 A59 1.76935 0.00001 -0.00065 0.00045 -0.00020 1.76915 A60 1.76995 0.00001 -0.00080 0.00044 -0.00036 1.76959 A61 2.02170 0.00000 0.00062 -0.00024 0.00038 2.02208 A62 2.02296 0.00000 0.00082 -0.00027 0.00055 2.02351 A63 1.81817 -0.00002 -0.00158 -0.00011 -0.00168 1.81649 A64 2.00684 -0.00001 0.00036 -0.00011 0.00025 2.00709 A65 1.76948 0.00002 -0.00052 0.00050 -0.00002 1.76947 A66 1.76937 0.00001 -0.00048 0.00050 0.00002 1.76940 A67 2.02210 0.00001 0.00071 -0.00019 0.00052 2.02262 A68 2.02156 0.00002 0.00068 0.00014 0.00082 2.02238 A69 1.81810 -0.00003 -0.00155 -0.00028 -0.00182 1.81628 A70 2.00824 -0.00005 0.00045 -0.00072 -0.00027 2.00797 A71 1.76967 0.00002 -0.00068 0.00071 0.00003 1.76970 A72 1.76873 0.00003 -0.00042 0.00067 0.00025 1.76898 A73 1.60871 0.00006 0.00001 0.00091 0.00093 1.60964 A74 1.71386 -0.00002 -0.00029 0.00029 0.00000 1.71386 A75 1.97675 -0.00003 -0.00039 -0.00071 -0.00110 1.97565 A76 1.63019 -0.00001 -0.00012 -0.00031 -0.00044 1.62975 A77 1.62971 0.00001 0.00018 -0.00019 -0.00001 1.62970 A78 2.57590 -0.00003 -0.00125 -0.00046 -0.00171 2.57420 A79 2.01126 -0.00003 -0.00022 -0.00061 -0.00083 2.01043 A80 2.04910 0.00001 0.00073 0.00035 0.00108 2.05018 A81 1.79918 0.00003 0.00050 0.00055 0.00105 1.80023 A82 2.01037 0.00001 -0.00028 -0.00007 -0.00035 2.01003 A83 1.72861 -0.00003 -0.00122 -0.00030 -0.00152 1.72709 A84 1.79984 0.00000 0.00029 0.00019 0.00048 1.80032 A85 1.60853 0.00006 -0.00007 0.00087 0.00081 1.60934 A86 1.71282 -0.00002 -0.00027 0.00027 0.00000 1.71282 A87 1.97602 -0.00002 -0.00048 -0.00064 -0.00112 1.97490 A88 1.63069 0.00000 -0.00001 -0.00024 -0.00025 1.63044 A89 1.62883 0.00000 0.00018 -0.00016 0.00002 1.62885 A90 2.57509 -0.00004 -0.00125 -0.00055 -0.00180 2.57330 A91 2.01038 0.00000 -0.00001 -0.00017 -0.00018 2.01020 A92 2.04921 0.00002 0.00092 0.00027 0.00119 2.05040 A93 1.80008 0.00002 0.00014 0.00043 0.00057 1.80065 A94 2.01086 -0.00002 -0.00061 -0.00031 -0.00092 2.00995 A95 1.72790 -0.00003 -0.00114 -0.00050 -0.00164 1.72626 A96 1.80001 0.00001 0.00046 0.00034 0.00080 1.80081 A97 1.60936 0.00004 -0.00022 0.00045 0.00023 1.60959 A98 1.71400 -0.00003 -0.00038 -0.00011 -0.00050 1.71350 A99 1.97668 -0.00002 -0.00042 -0.00061 -0.00104 1.97564 A100 1.60964 0.00005 -0.00002 0.00056 0.00054 1.61018 A101 1.71497 -0.00003 -0.00014 -0.00010 -0.00024 1.71474 A102 1.97673 -0.00003 -0.00033 -0.00066 -0.00099 1.97573 A103 1.60926 0.00004 -0.00023 0.00039 0.00017 1.60942 A104 1.71452 -0.00003 -0.00034 -0.00022 -0.00056 1.71396 A105 1.97551 -0.00001 -0.00064 -0.00037 -0.00102 1.97449 A106 1.62966 0.00001 0.00011 -0.00043 -0.00031 1.62934 A107 1.62934 -0.00001 -0.00007 0.00000 -0.00007 1.62926 A108 2.57466 -0.00002 -0.00105 -0.00046 -0.00151 2.57315 A109 2.01006 0.00002 -0.00049 0.00025 -0.00024 2.00982 A110 2.04898 0.00002 0.00086 0.00023 0.00110 2.05008 A111 1.80075 0.00000 0.00032 0.00012 0.00043 1.80118 A112 2.01101 -0.00004 -0.00019 -0.00075 -0.00094 2.01008 A113 1.72746 -0.00001 -0.00092 -0.00037 -0.00128 1.72618 A114 1.80036 0.00002 0.00024 0.00061 0.00085 1.80121 A115 1.60891 0.00005 -0.00014 0.00081 0.00067 1.60958 A116 1.71385 -0.00001 -0.00034 0.00037 0.00003 1.71388 A117 1.97705 -0.00004 -0.00042 -0.00092 -0.00134 1.97571 A118 1.96510 0.00000 -0.00091 -0.00044 -0.00132 1.96378 A119 1.96446 0.00000 -0.00097 -0.00029 -0.00123 1.96323 A120 1.85226 0.00000 0.00112 0.00035 0.00147 1.85373 A121 1.96508 0.00000 -0.00104 -0.00041 -0.00141 1.96367 A122 1.85297 0.00000 0.00097 0.00062 0.00158 1.85454 A123 1.85271 0.00000 0.00118 0.00033 0.00151 1.85422 A124 1.86424 -0.00001 0.00121 0.00045 0.00165 1.86588 A125 2.02821 0.00004 0.00043 0.00055 0.00098 2.02920 A126 2.02818 0.00004 0.00074 0.00046 0.00121 2.02939 A127 1.77061 0.00000 -0.00009 0.00004 -0.00006 1.77055 A128 1.77206 -0.00001 -0.00045 -0.00045 -0.00090 1.77117 A129 1.95698 -0.00007 -0.00182 -0.00111 -0.00293 1.95405 A130 1.95002 -0.00005 -0.00172 -0.00097 -0.00268 1.94734 A131 2.11777 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-1.36428 0.00000 -0.00013 0.00039 0.00026 -1.36402 D458 1.36375 0.00001 -0.00013 -0.00031 -0.00044 1.36331 D459 0.46098 0.00003 -0.00053 0.00075 0.00022 0.46120 D460 -3.09417 0.00003 -0.00053 0.00005 -0.00047 -3.09464 D461 3.09365 -0.00002 -0.00010 0.00013 0.00002 3.09367 D462 -0.46150 -0.00002 -0.00010 -0.00057 -0.00068 -0.46217 D463 1.36561 0.00001 -0.00072 0.00015 -0.00057 1.36504 D464 -1.36436 0.00000 0.00030 0.00026 0.00056 -1.36380 D465 -0.45921 -0.00003 -0.00050 -0.00029 -0.00079 -0.45999 D466 3.09401 -0.00004 0.00052 -0.00017 0.00034 3.09436 D467 -3.09176 0.00003 -0.00099 0.00043 -0.00054 -3.09230 D468 0.46146 0.00002 0.00003 0.00055 0.00058 0.46205 D469 1.18814 -0.00001 0.00014 0.00002 0.00016 1.18831 D470 -0.44968 0.00000 0.00057 0.00077 0.00134 -0.44834 D471 -1.54234 0.00000 0.00054 0.00025 0.00079 -1.54155 D472 3.10302 0.00000 0.00097 0.00100 0.00197 3.10498 D473 -1.18680 0.00000 -0.00082 -0.00002 -0.00084 -1.18764 D474 0.45080 0.00001 -0.00117 -0.00040 -0.00156 0.44924 D475 1.54372 -0.00001 -0.00117 -0.00033 -0.00150 1.54222 D476 -3.10187 0.00000 -0.00152 -0.00072 -0.00222 -3.10409 D477 1.18665 0.00000 0.00085 -0.00023 0.00062 1.18726 D478 -0.45096 -0.00001 0.00113 0.00029 0.00141 -0.44955 D479 -1.54153 0.00001 0.00094 0.00056 0.00150 -1.54003 D480 3.10405 0.00000 0.00122 0.00109 0.00229 3.10635 D481 -1.18636 0.00000 -0.00006 0.00031 0.00024 -1.18612 D482 0.45112 0.00001 -0.00033 -0.00020 -0.00053 0.45059 D483 1.54186 -0.00001 -0.00019 -0.00051 -0.00070 1.54116 D484 -3.10384 0.00000 -0.00045 -0.00102 -0.00147 -3.10531 D485 -1.18800 -0.00001 0.00004 -0.00018 -0.00014 -1.18814 D486 0.44958 0.00001 -0.00005 -0.00062 -0.00066 0.44892 D487 1.54212 0.00000 -0.00110 -0.00032 -0.00142 1.54070 D488 -3.10349 0.00002 -0.00119 -0.00076 -0.00194 -3.10543 D489 1.18656 0.00000 0.00024 -0.00005 0.00019 1.18675 D490 -0.45076 -0.00001 0.00033 0.00034 0.00067 -0.45009 D491 -1.54349 0.00000 0.00139 0.00017 0.00155 -1.54193 D492 3.10238 -0.00001 0.00148 0.00057 0.00204 3.10442 D493 0.72035 0.00000 -0.00019 0.00006 -0.00012 0.72023 D494 1.52461 0.00000 -0.00021 -0.00006 -0.00026 1.52435 D495 -1.15914 0.00001 -0.00061 -0.00107 -0.00168 -1.16082 D496 2.31364 -0.00003 -0.00086 -0.00053 -0.00138 2.31226 D497 3.11790 -0.00003 -0.00089 -0.00064 -0.00152 3.11638 D498 0.43415 -0.00001 -0.00129 -0.00165 -0.00294 0.43121 D499 -0.72063 -0.00001 0.00038 0.00009 0.00047 -0.72016 D500 -2.31380 0.00002 0.00053 0.00050 0.00102 -2.31277 D501 1.15899 -0.00001 0.00084 0.00118 0.00202 1.16101 D502 -0.43418 0.00001 0.00099 0.00159 0.00257 -0.43161 D503 -1.52461 -0.00001 0.00048 0.00010 0.00058 -1.52403 D504 -3.11778 0.00002 0.00063 0.00051 0.00113 -3.11665 D505 -0.72028 0.00000 0.00030 0.00019 0.00048 -0.71980 D506 -1.52399 -0.00001 0.00018 0.00012 0.00030 -1.52370 D507 1.15865 -0.00001 0.00128 0.00140 0.00268 1.16133 D508 -2.31354 0.00003 0.00073 0.00048 0.00121 -2.31234 D509 -3.11725 0.00002 0.00061 0.00042 0.00102 -3.11623 D510 -0.43461 0.00002 0.00171 0.00169 0.00340 -0.43121 D511 0.72073 -0.00001 -0.00026 -0.00022 -0.00047 0.72025 D512 2.31398 -0.00003 -0.00086 -0.00050 -0.00136 2.31262 D513 -1.15850 0.00000 -0.00109 -0.00131 -0.00241 -1.16091 D514 0.43476 -0.00002 -0.00170 -0.00160 -0.00330 0.43146 D515 1.52404 0.00000 0.00006 -0.00006 0.00001 1.52405 D516 3.11729 -0.00002 -0.00054 -0.00034 -0.00088 3.11642 D517 -0.72009 0.00000 0.00001 0.00011 0.00012 -0.71998 D518 -1.52387 0.00000 0.00014 0.00013 0.00027 -1.52361 D519 1.15917 -0.00002 0.00019 0.00100 0.00119 1.16037 D520 -2.31376 0.00003 0.00065 0.00046 0.00109 -2.31267 D521 -3.11754 0.00003 0.00077 0.00048 0.00125 -3.11630 D522 -0.43450 0.00001 0.00082 0.00135 0.00217 -0.43233 D523 0.72067 -0.00001 -0.00034 -0.00020 -0.00053 0.72013 D524 2.31386 -0.00003 -0.00051 -0.00065 -0.00115 2.31271 D525 -1.15899 0.00001 -0.00057 -0.00103 -0.00160 -1.16060 D526 0.43420 -0.00001 -0.00075 -0.00148 -0.00222 0.43198 D527 1.52400 0.00001 -0.00060 -0.00003 -0.00063 1.52337 D528 3.11720 -0.00002 -0.00078 -0.00048 -0.00125 3.11594 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012983 0.001800 NO RMS Displacement 0.001811 0.001200 NO Predicted change in Energy=-7.929834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.511173 0.001101 0.000297 2 34 0 6.268920 1.438656 2.254629 3 34 0 6.268093 1.236096 -2.371165 4 34 0 6.267998 -2.670725 0.118439 5 48 0 4.916113 -3.324024 2.347709 6 34 0 6.184237 -2.421416 4.653534 7 48 0 4.381807 -3.302964 6.352153 8 48 0 4.917147 -3.514919 -2.046680 9 34 0 6.184851 -2.817927 -4.422411 10 48 0 4.383584 -3.846970 -6.036793 11 48 0 4.917631 -0.369134 -4.051994 12 48 0 4.919035 -0.014048 4.068519 13 48 0 4.916418 3.533226 -2.020509 14 34 0 6.182362 5.243673 -0.229204 15 48 0 4.379162 7.154907 -0.313242 16 48 0 4.916997 3.695894 1.704781 17 34 0 2.485665 0.000899 -0.000134 18 48 0 1.776463 -2.691929 0.117933 19 48 0 1.777776 1.449419 2.272183 20 48 0 1.777238 1.244834 -2.391004 21 34 0 2.298245 -0.158897 -4.658500 22 48 0 1.630014 -2.841463 -4.459613 23 34 0 1.974525 -4.291948 -6.734389 24 34 0 2.296497 -3.955391 2.467749 25 48 0 1.629260 -2.440366 4.690616 26 34 0 1.972379 -3.684954 7.084486 27 34 0 2.297867 -4.154529 -2.112124 28 34 0 2.299669 0.248385 4.653712 29 34 0 2.297954 4.115384 2.192188 30 48 0 1.626966 5.283506 -0.230415 31 34 0 1.969381 7.979366 -0.348288 32 34 0 2.296752 3.908064 -2.541552 33 48 0 -2.085938 0.000487 0.000402 34 34 0 -1.310198 -2.657007 0.116185 35 48 0 -2.519707 -3.471123 2.399795 36 34 0 -1.314654 -2.399463 4.615713 37 48 0 -2.724800 -3.448083 6.626909 38 34 0 -1.312517 1.430022 2.243531 39 48 0 -2.525765 0.027107 4.218562 40 34 0 -1.311275 1.228566 -2.359214 41 48 0 -2.521283 -0.341996 -4.206039 42 34 0 -1.313193 -2.794831 -4.387093 43 48 0 -2.722968 -4.014091 -6.300378 44 48 0 -2.519795 -3.668293 -2.086939 45 48 0 -2.527026 3.811846 1.805515 46 34 0 -1.317911 5.197717 -0.225914 47 48 0 -2.729191 7.462954 -0.326702 48 48 0 -2.523593 3.640732 -2.131078 49 34 0 -5.034913 -0.001999 -0.000751 50 48 0 -5.447601 -2.736770 0.118878 51 48 0 -5.454237 1.467589 2.306197 52 48 0 -5.450647 1.261642 -2.428032 53 34 0 -5.161899 -4.179709 -2.131759 54 48 0 -5.544338 -2.915481 -4.572330 55 34 0 -5.201612 -4.340031 -6.807792 56 34 0 -5.164278 -0.169025 -4.686596 57 34 0 -5.162036 -3.977751 2.487032 58 48 0 -5.546667 -2.506094 4.807712 59 34 0 -5.203953 -3.729211 7.159006 60 34 0 -5.168450 0.240034 4.681210 61 34 0 -5.169143 4.139307 2.197496 62 48 0 -5.550757 5.414662 -0.237987 63 34 0 -5.208494 8.063019 -0.353020 64 34 0 -5.166120 3.932586 -2.552786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033014 0.0028424 0.0028421 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12066.8530004815 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44512 LenP2D= 88179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 5 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1836.11375515 A.U. after 23 cycles Convg = 0.3691D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44512 LenP2D= 88179. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000020901 0.000029600 -0.000011732 2 34 0.000034787 0.000059299 0.000007905 3 34 0.000007088 0.000095880 -0.000025777 4 34 0.000001317 0.000096755 -0.000045257 5 48 0.000008578 -0.000031359 0.000042858 6 34 -0.000045862 0.000002071 0.000028572 7 48 0.000049153 0.000020887 -0.000026910 8 48 0.000022680 -0.000049649 0.000023568 9 34 0.000022878 -0.000015435 -0.000018058 10 48 0.000021861 0.000051874 -0.000006246 11 48 -0.000049326 -0.000082572 -0.000003446 12 48 -0.000057934 -0.000072899 -0.000023369 13 48 0.000017358 -0.000046788 0.000024660 14 34 0.000043736 -0.000053175 0.000020001 15 48 -0.000036651 0.000051327 -0.000025738 16 48 0.000047028 -0.000044349 0.000021656 17 34 -0.000040036 0.000057910 -0.000065320 18 48 -0.000046361 0.000189742 0.000017680 19 48 -0.000130335 0.000197288 -0.000069425 20 48 -0.000156600 0.000181616 -0.000010170 21 34 0.000091641 -0.000039295 -0.000040444 22 48 -0.000035454 0.000058870 0.000085807 23 34 -0.000007005 -0.000058840 -0.000041618 24 34 0.000067674 -0.000100387 0.000005836 25 48 0.000091448 0.000058079 -0.000069802 26 34 -0.000055957 -0.000042452 0.000025256 27 34 -0.000019958 -0.000129563 -0.000034218 28 34 -0.000007184 0.000032998 0.000104287 29 34 0.000033568 0.000004132 0.000031944 30 48 -0.000111555 -0.000007783 -0.000033695 31 34 0.000025049 -0.000021494 0.000010088 32 34 0.000078770 -0.000070372 0.000005901 33 48 0.000059085 -0.000088140 -0.000018987 34 34 0.000063111 -0.000185571 0.000062224 35 48 -0.000012352 0.000080346 -0.000063283 36 34 0.000030284 0.000035603 -0.000008598 37 48 -0.000025152 0.000004987 0.000010075 38 34 0.000083375 -0.000177163 0.000091592 39 48 0.000004656 -0.000013485 -0.000018036 40 34 0.000060662 -0.000197331 0.000043565 41 48 -0.000064014 0.000124430 0.000047278 42 34 -0.000009818 0.000003264 -0.000059543 43 48 0.000028757 -0.000042205 0.000016577 44 48 -0.000014996 0.000075491 0.000026182 45 48 -0.000102889 -0.000005136 0.000020316 46 34 0.000051762 -0.000033093 0.000028192 47 48 -0.000018198 -0.000015467 -0.000006130 48 48 0.000003339 0.000071400 -0.000115994 49 34 -0.000006535 -0.000113696 -0.000030703 50 48 -0.000007309 0.000016214 0.000019400 51 48 0.000030696 0.000028712 0.000064265 52 48 -0.000003882 0.000028794 -0.000020977 53 34 -0.000009381 -0.000006488 0.000005850 54 48 -0.000000670 0.000021073 -0.000095254 55 34 -0.000026252 0.000014038 0.000016881 56 34 0.000016030 -0.000027326 0.000033964 57 34 0.000034724 0.000014368 0.000007075 58 48 -0.000046430 -0.000019056 0.000018522 59 34 0.000016331 0.000005853 -0.000005607 60 34 0.000017767 0.000024117 0.000007035 61 34 0.000021276 0.000053082 -0.000043716 62 48 0.000066741 -0.000011567 0.000028793 63 34 -0.000032369 0.000022357 -0.000016538 64 34 -0.000051844 -0.000010320 0.000050788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197331 RMS 0.000058559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000188611 RMS 0.000020473 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.53D-05 DEPred=-7.93D-06 R= 3.19D+00 SS= 1.41D+00 RLast= 3.69D-02 DXNew= 1.5840D+00 1.1055D-01 Trust test= 3.19D+00 RLast= 3.69D-02 DXMaxT set to 9.42D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00281 0.00701 0.00923 0.00932 0.00972 Eigenvalues --- 0.01296 0.01344 0.01356 0.01392 0.01457 Eigenvalues --- 0.01481 0.01487 0.01501 0.01538 0.01557 Eigenvalues --- 0.01687 0.01853 0.01933 0.01953 0.02094 Eigenvalues --- 0.02101 0.02130 0.02189 0.02291 0.02830 Eigenvalues --- 0.02936 0.02951 0.03003 0.03019 0.03082 Eigenvalues --- 0.03091 0.03138 0.03282 0.03288 0.03408 Eigenvalues --- 0.03509 0.03679 0.03682 0.03812 0.03817 Eigenvalues --- 0.03872 0.03903 0.03956 0.04001 0.04013 Eigenvalues --- 0.04029 0.04181 0.04187 0.04193 0.04639 Eigenvalues --- 0.04685 0.04694 0.04803 0.04828 0.04851 Eigenvalues --- 0.05131 0.05175 0.05186 0.05383 0.05400 Eigenvalues --- 0.05406 0.05485 0.05583 0.05599 0.05682 Eigenvalues --- 0.05772 0.05938 0.05959 0.06009 0.06029 Eigenvalues --- 0.06083 0.06150 0.06168 0.06179 0.06245 Eigenvalues --- 0.06329 0.06345 0.06364 0.06374 0.06398 Eigenvalues --- 0.06401 0.06436 0.06446 0.06482 0.06526 Eigenvalues --- 0.06537 0.06551 0.06596 0.06602 0.06617 Eigenvalues --- 0.06659 0.06667 0.06693 0.06739 0.06790 Eigenvalues --- 0.06815 0.06888 0.06895 0.06936 0.06974 Eigenvalues --- 0.06982 0.07065 0.07153 0.07162 0.07205 Eigenvalues --- 0.07253 0.07259 0.07282 0.07311 0.07312 Eigenvalues --- 0.07325 0.07337 0.07370 0.07431 0.07440 Eigenvalues --- 0.07491 0.07527 0.07529 0.07588 0.07612 Eigenvalues --- 0.07673 0.07734 0.07746 0.07753 0.07806 Eigenvalues --- 0.07853 0.07960 0.07963 0.07992 0.08041 Eigenvalues --- 0.08068 0.08168 0.08262 0.08346 0.08529 Eigenvalues --- 0.08555 0.08570 0.08605 0.08637 0.08823 Eigenvalues --- 0.08826 0.08879 0.08904 0.08916 0.09117 Eigenvalues --- 0.09208 0.09223 0.09241 0.09348 0.09358 Eigenvalues --- 0.09495 0.09626 0.09687 0.10108 0.10203 Eigenvalues --- 0.10229 0.10340 0.10443 0.10476 0.10591 Eigenvalues --- 0.10700 0.10832 0.10876 0.10968 0.11212 Eigenvalues --- 0.11343 0.11673 0.11720 0.12133 0.12141 Eigenvalues --- 0.12701 0.12707 0.12786 0.13407 0.13410 Eigenvalues --- 0.13718 0.13886 0.13911 0.13946 0.14486 Eigenvalues --- 0.14492 0.15402 0.16151 0.16268 0.16382 Eigenvalues --- 0.16467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.76212949D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28760 -0.00184 -0.37347 -0.02038 0.10808 Iteration 1 RMS(Cart)= 0.00102225 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25152 0.00004 0.00008 0.00028 0.00036 5.25188 R2 5.25125 0.00002 -0.00078 -0.00013 -0.00091 5.25034 R3 5.25242 -0.00001 -0.00059 -0.00056 -0.00115 5.25127 R4 5.71738 0.00000 0.00308 0.00080 0.00388 5.72126 R5 5.07867 0.00004 0.00012 0.00070 0.00082 5.07949 R6 5.07951 -0.00003 0.00058 -0.00044 0.00014 5.07966 R7 5.07971 0.00000 0.00111 -0.00015 0.00096 5.08067 R8 5.08009 -0.00005 0.00054 -0.00075 -0.00021 5.07988 R9 5.07912 -0.00001 0.00022 -0.00001 0.00021 5.07934 R10 5.07953 -0.00004 0.00082 -0.00011 0.00071 5.08025 R11 5.25727 -0.00001 0.00031 0.00014 0.00045 5.25771 R12 5.09716 -0.00001 -0.00041 -0.00059 -0.00100 5.09615 R13 4.96793 -0.00004 0.00066 0.00001 0.00068 4.96861 R14 5.25684 -0.00002 -0.00013 -0.00016 -0.00029 5.25655 R15 6.29063 0.00000 0.00088 -0.00014 0.00074 6.29137 R16 4.81326 -0.00001 0.00003 0.00004 0.00008 4.81334 R17 5.25635 0.00000 -0.00020 0.00045 0.00025 5.25661 R18 5.09666 0.00000 -0.00052 -0.00007 -0.00059 5.09608 R19 4.96740 0.00000 0.00026 0.00058 0.00085 4.96825 R20 5.25726 -0.00003 0.00012 -0.00047 -0.00035 5.25691 R21 6.29046 0.00001 0.00169 0.00021 0.00189 6.29235 R22 4.81350 -0.00003 0.00033 -0.00016 0.00017 4.81367 R23 5.09639 0.00001 -0.00042 0.00004 -0.00039 5.09601 R24 5.09610 0.00004 -0.00037 0.00050 0.00012 5.09622 R25 5.25637 0.00001 -0.00007 0.00043 0.00037 5.25673 R26 5.09688 0.00000 -0.00050 -0.00031 -0.00081 5.09607 R27 4.96801 0.00001 0.00038 0.00055 0.00093 4.96894 R28 5.25638 0.00001 -0.00002 0.00039 0.00037 5.25675 R29 6.29128 0.00000 0.00145 0.00001 0.00146 6.29274 R30 4.81343 -0.00003 0.00018 -0.00022 -0.00005 4.81338 R31 5.09628 0.00003 -0.00055 0.00043 -0.00012 5.09617 R32 5.26696 -0.00005 -0.00061 -0.00037 -0.00098 5.26598 R33 5.26510 0.00002 -0.00103 0.00075 -0.00026 5.26483 R34 5.26603 -0.00003 -0.00122 -0.00008 -0.00129 5.26475 R35 5.13658 -0.00002 -0.00045 -0.00076 -0.00122 5.13537 R36 5.13513 0.00006 -0.00155 0.00066 -0.00089 5.13423 R37 5.83332 -0.00011 -0.00152 -0.00207 -0.00359 5.82973 R38 5.13593 0.00001 -0.00026 0.00028 0.00002 5.13596 R39 5.13517 0.00003 -0.00037 0.00038 0.00001 5.13518 R40 5.84017 -0.00019 -0.00222 -0.00407 -0.00628 5.83389 R41 5.13486 0.00005 -0.00113 0.00035 -0.00078 5.13408 R42 5.13552 0.00004 -0.00070 0.00054 -0.00017 5.13536 R43 5.83683 -0.00014 -0.00107 -0.00297 -0.00404 5.83279 R44 5.23773 0.00002 -0.00071 0.00035 -0.00036 5.23737 R45 5.13964 0.00006 0.00081 0.00065 0.00146 5.14110 R46 5.23726 0.00003 -0.00134 0.00022 -0.00112 5.23614 R47 5.56424 0.00005 0.00016 0.00048 0.00064 5.56488 R48 5.23752 0.00002 -0.00060 -0.00008 -0.00068 5.23684 R49 5.13969 0.00007 0.00079 0.00071 0.00150 5.14119 R50 5.23703 0.00001 -0.00159 0.00008 -0.00150 5.23552 R51 5.56553 0.00003 -0.00025 -0.00004 -0.00030 5.56523 R52 5.23824 -0.00002 -0.00031 -0.00050 -0.00080 5.23743 R53 5.14020 0.00002 0.00090 0.00006 0.00097 5.14116 R54 5.23758 0.00001 -0.00081 -0.00033 -0.00114 5.23644 R55 5.56738 -0.00002 -0.00025 -0.00066 -0.00092 5.56646 R56 5.23609 -0.00002 0.00029 0.00022 0.00049 5.23658 R57 5.23470 0.00002 -0.00045 0.00056 0.00008 5.23479 R58 5.23562 -0.00003 -0.00032 -0.00023 -0.00057 5.23506 R59 5.57276 0.00004 0.00013 -0.00070 -0.00056 5.57219 R60 5.11993 0.00000 0.00048 0.00007 0.00055 5.12047 R61 5.11958 0.00002 -0.00018 0.00008 -0.00011 5.11947 R62 5.17899 0.00002 0.00104 -0.00031 0.00073 5.17972 R63 5.08691 -0.00002 -0.00007 -0.00019 -0.00025 5.08665 R64 5.04703 0.00003 -0.00053 0.00021 -0.00032 5.04671 R65 5.17963 -0.00002 0.00162 -0.00067 0.00095 5.18058 R66 6.58963 -0.00001 -0.00074 0.00139 0.00065 6.59028 R67 4.82097 0.00000 0.00039 0.00000 0.00038 4.82135 R68 5.12004 -0.00002 0.00009 -0.00026 -0.00017 5.11987 R69 5.11972 -0.00001 0.00001 -0.00005 -0.00004 5.11968 R70 5.08584 0.00001 -0.00092 0.00019 -0.00073 5.08512 R71 5.12027 0.00000 0.00006 -0.00021 -0.00016 5.12011 R72 5.11984 0.00001 0.00030 0.00008 0.00038 5.12021 R73 5.17822 0.00004 0.00031 0.00006 0.00037 5.17858 R74 5.08694 -0.00003 -0.00040 -0.00052 -0.00093 5.08601 R75 5.04763 0.00000 0.00011 -0.00029 -0.00019 5.04744 R76 5.17852 0.00001 0.00090 -0.00032 0.00058 5.17910 R77 6.58786 0.00001 0.00020 0.00260 0.00280 6.59066 R78 4.82061 0.00003 0.00025 0.00017 0.00042 4.82103 R79 5.08623 0.00000 -0.00030 0.00007 -0.00023 5.08600 R80 5.17844 0.00005 0.00110 0.00039 0.00149 5.17993 R81 5.08532 0.00001 -0.00127 0.00041 -0.00086 5.08446 R82 5.04708 0.00001 -0.00052 -0.00009 -0.00063 5.04645 R83 5.17782 0.00006 0.00069 0.00055 0.00125 5.17907 R84 6.59095 -0.00004 0.00011 0.00085 0.00097 6.59191 R85 4.82073 0.00003 0.00026 0.00043 0.00069 4.82142 R86 5.08683 -0.00002 -0.00023 -0.00020 -0.00044 5.08639 R87 5.23137 -0.00002 0.00149 -0.00037 0.00113 5.23250 R88 5.22930 0.00005 0.00083 0.00096 0.00179 5.23109 R89 5.23059 0.00000 0.00088 0.00004 0.00092 5.23151 R90 5.08089 0.00001 0.00034 0.00014 0.00048 5.08137 R91 5.08113 -0.00003 0.00039 -0.00060 -0.00021 5.08092 R92 5.08096 0.00000 0.00033 0.00001 0.00035 5.08131 R93 5.08163 -0.00002 0.00046 -0.00044 0.00002 5.08165 R94 5.08119 -0.00001 0.00060 -0.00014 0.00047 5.08166 R95 5.08138 0.00000 0.00003 -0.00011 -0.00008 5.08131 R96 5.24409 0.00002 0.00040 0.00045 0.00084 5.24493 R97 5.05094 -0.00003 -0.00021 -0.00021 -0.00042 5.05052 R98 5.24396 0.00002 0.00038 0.00054 0.00092 5.24488 R99 5.24353 0.00000 -0.00001 0.00028 0.00027 5.24380 R100 5.05022 -0.00002 -0.00075 0.00000 -0.00074 5.04948 R101 5.24387 0.00002 -0.00054 0.00042 -0.00011 5.24375 R102 5.24505 -0.00003 0.00038 -0.00039 -0.00001 5.24504 R103 5.05097 -0.00003 -0.00075 -0.00027 -0.00102 5.04995 R104 5.24473 -0.00002 0.00018 -0.00033 -0.00015 5.24458 A1 1.96938 0.00000 -0.00012 0.00000 -0.00012 1.96926 A2 1.96984 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-0.00021 0.72004 D512 2.31262 -0.00001 -0.00044 -0.00049 -0.00093 2.31169 D513 -1.16091 0.00000 -0.00007 -0.00094 -0.00101 -1.16191 D514 0.43146 -0.00001 -0.00045 -0.00128 -0.00173 0.42973 D515 1.52405 0.00000 0.00029 -0.00014 0.00016 1.52421 D516 3.11642 -0.00001 -0.00008 -0.00048 -0.00056 3.11586 D517 -0.71998 0.00000 -0.00001 0.00009 0.00008 -0.71990 D518 -1.52361 -0.00001 -0.00003 -0.00009 -0.00012 -1.52373 D519 1.16037 0.00000 -0.00061 0.00124 0.00063 1.16100 D520 -2.31267 0.00002 0.00039 0.00064 0.00102 -2.31165 D521 -3.11630 0.00001 0.00037 0.00046 0.00082 -3.11548 D522 -0.43233 0.00002 -0.00021 0.00178 0.00157 -0.43076 D523 0.72013 -0.00002 -0.00007 -0.00050 -0.00057 0.71956 D524 2.31271 -0.00002 -0.00019 -0.00045 -0.00064 2.31207 D525 -1.16060 -0.00001 0.00040 -0.00151 -0.00111 -1.16170 D526 0.43198 -0.00001 0.00028 -0.00146 -0.00117 0.43081 D527 1.52337 0.00000 -0.00024 -0.00019 -0.00043 1.52294 D528 3.11594 0.00000 -0.00036 -0.00014 -0.00050 3.11545 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006137 0.001800 NO RMS Displacement 0.001023 0.001200 YES Predicted change in Energy=-5.260044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.509740 0.000794 0.000655 2 34 0 6.267700 1.456822 2.243264 3 34 0 6.267445 1.215863 -2.380266 4 34 0 6.266687 -2.669332 0.140199 5 48 0 4.916680 -3.305150 2.375787 6 34 0 6.183920 -2.384452 4.675223 7 48 0 4.379314 -3.251825 6.379376 8 48 0 4.917220 -3.531861 -2.019019 9 34 0 6.185016 -2.856068 -4.400975 10 48 0 4.381670 -3.896198 -6.006638 11 48 0 4.918331 -0.404584 -4.048343 12 48 0 4.918670 0.017472 4.069042 13 48 0 4.917888 3.516954 -2.048808 14 34 0 6.183490 5.242955 -0.271939 15 48 0 4.378575 7.152457 -0.372325 16 48 0 4.917355 3.710217 1.673768 17 34 0 2.482181 0.000526 -0.000069 18 48 0 1.775847 -2.691480 0.139752 19 48 0 1.776665 1.467882 2.260700 20 48 0 1.776848 1.224814 -2.401179 21 34 0 2.299293 -0.197197 -4.656427 22 48 0 1.629169 -2.877255 -4.434109 23 34 0 1.971721 -4.347375 -6.697470 24 34 0 2.297358 -3.934816 2.499213 25 48 0 1.628410 -2.401086 4.708246 26 34 0 1.969155 -3.626779 7.113080 27 34 0 2.298251 -4.172102 -2.077565 28 34 0 2.299353 0.286372 4.651816 29 34 0 2.298340 4.132793 2.158311 30 48 0 1.627334 5.279011 -0.274243 31 34 0 1.968117 7.974511 -0.414722 32 34 0 2.298647 3.886171 -2.573766 33 48 0 -2.084809 0.000609 0.000255 34 34 0 -1.308911 -2.656061 0.137951 35 48 0 -2.521179 -3.452270 2.426749 36 34 0 -1.315349 -2.360856 4.633061 37 48 0 -2.722217 -3.393529 6.654553 38 34 0 -1.310294 1.448277 2.231398 39 48 0 -2.525983 0.063443 4.217534 40 34 0 -1.309523 1.208828 -2.369038 41 48 0 -2.523012 -0.375457 -4.201683 42 34 0 -1.314377 -2.829662 -4.362335 43 48 0 -2.720782 -4.065499 -6.267308 44 48 0 -2.521754 -3.684644 -2.055287 45 48 0 -2.526869 3.825451 1.774388 46 34 0 -1.317073 5.193740 -0.269583 47 48 0 -2.724734 7.459924 -0.389132 48 48 0 -2.524216 3.621979 -2.162599 49 34 0 -5.033487 -0.001366 -0.000442 50 48 0 -5.448833 -2.735258 0.141767 51 48 0 -5.453605 1.488192 2.294660 52 48 0 -5.452205 1.242417 -2.438002 53 34 0 -5.163636 -4.196803 -2.097204 54 48 0 -5.544691 -2.953317 -4.549126 55 34 0 -5.199550 -4.396281 -6.772104 56 34 0 -5.165372 -0.207233 -4.684666 57 34 0 -5.163703 -3.956032 2.520328 58 48 0 -5.545294 -2.465331 4.829496 59 34 0 -5.201449 -3.668640 7.190378 60 34 0 -5.168094 0.279702 4.679673 61 34 0 -5.168222 4.158875 2.163367 62 48 0 -5.548564 5.414743 -0.282412 63 34 0 -5.204068 8.061217 -0.419478 64 34 0 -5.166698 3.912123 -2.584294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033015 0.0028428 0.0028425 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12067.3066604665 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44510 LenP2D= 88182. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11376980 A.U. after 9 cycles Convg = 0.5246D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44510 LenP2D= 88182. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000024545 0.000073559 0.000021591 2 34 -0.000002167 0.000047600 -0.000024160 3 34 -0.000000355 0.000055697 -0.000074912 4 34 -0.000007188 0.000055356 -0.000072351 5 48 0.000047450 -0.000055344 0.000039298 6 34 -0.000060464 0.000028494 -0.000001160 7 48 0.000058091 0.000027089 -0.000034162 8 48 0.000003332 -0.000075984 0.000062938 9 34 0.000007754 0.000018666 -0.000020599 10 48 -0.000002377 0.000063610 0.000017816 11 48 0.000015889 -0.000072096 0.000061454 12 48 0.000015702 -0.000049489 0.000002669 13 48 0.000017393 -0.000065818 0.000019860 14 34 0.000020667 0.000007199 0.000005641 15 48 -0.000059501 0.000011362 -0.000042789 16 48 0.000023103 -0.000053005 0.000033923 17 34 -0.000022428 -0.000034672 -0.000019273 18 48 0.000003101 0.000175956 0.000034361 19 48 -0.000086654 0.000133132 -0.000052086 20 48 -0.000115338 0.000141610 0.000023056 21 34 0.000076317 -0.000048011 -0.000110157 22 48 -0.000012506 0.000059659 0.000003072 23 34 0.000003776 -0.000047053 0.000004821 24 34 -0.000034497 -0.000087654 0.000023912 25 48 0.000005020 0.000049201 -0.000043612 26 34 -0.000016831 -0.000037437 0.000002455 27 34 -0.000039999 -0.000129892 -0.000087627 28 34 0.000002586 0.000025182 0.000119849 29 34 0.000033288 0.000010791 0.000040566 30 48 -0.000065471 0.000019300 0.000001846 31 34 0.000013552 -0.000017101 0.000006463 32 34 0.000095645 -0.000022232 -0.000008434 33 48 0.000034858 -0.000118997 -0.000014912 34 34 -0.000015393 -0.000087563 0.000033117 35 48 0.000028346 0.000062272 0.000003459 36 34 0.000052179 0.000049741 -0.000030066 37 48 -0.000033728 0.000013192 0.000021116 38 34 0.000041648 -0.000056269 0.000095384 39 48 -0.000031343 -0.000102932 -0.000032609 40 34 0.000082497 -0.000086390 -0.000000527 41 48 -0.000065669 0.000049908 0.000025846 42 34 -0.000009701 -0.000007786 -0.000038689 43 48 0.000018467 -0.000021233 0.000030080 44 48 0.000031557 0.000041649 -0.000005264 45 48 0.000018915 -0.000056151 0.000013664 46 34 -0.000022475 -0.000029827 -0.000023290 47 48 -0.000017818 0.000030136 0.000001990 48 48 0.000003782 0.000027654 -0.000017821 49 34 -0.000022729 -0.000087678 -0.000009320 50 48 0.000025953 0.000044252 0.000010375 51 48 0.000011358 0.000028001 0.000014336 52 48 -0.000033074 0.000011851 -0.000027882 53 34 -0.000002779 0.000005951 0.000042885 54 48 0.000008483 -0.000004817 -0.000060609 55 34 -0.000019368 0.000011309 0.000003713 56 34 -0.000003393 0.000013288 0.000043100 57 34 0.000034901 0.000002573 -0.000012968 58 48 -0.000031803 -0.000015139 0.000001269 59 34 -0.000001044 -0.000013618 0.000006734 60 34 0.000053444 0.000060881 0.000004733 61 34 -0.000034687 0.000056835 -0.000041801 62 48 0.000047456 -0.000023069 0.000018438 63 34 0.000005856 0.000006148 0.000005321 64 34 -0.000047038 -0.000011850 0.000005929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175956 RMS 0.000047067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000117498 RMS 0.000016081 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.46D-05 DEPred=-5.26D-06 R= 2.79D+00 SS= 1.41D+00 RLast= 2.55D-02 DXNew= 1.5840D+00 7.6572D-02 Trust test= 2.79D+00 RLast= 2.55D-02 DXMaxT set to 9.42D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.00728 0.00864 0.00931 0.00953 Eigenvalues --- 0.01089 0.01343 0.01348 0.01391 0.01400 Eigenvalues --- 0.01480 0.01487 0.01503 0.01536 0.01561 Eigenvalues --- 0.01602 0.01819 0.01933 0.01962 0.02036 Eigenvalues --- 0.02099 0.02102 0.02191 0.02196 0.02877 Eigenvalues --- 0.02915 0.02953 0.03009 0.03022 0.03070 Eigenvalues --- 0.03086 0.03139 0.03284 0.03288 0.03454 Eigenvalues --- 0.03595 0.03679 0.03681 0.03812 0.03817 Eigenvalues --- 0.03868 0.03903 0.03978 0.04001 0.04026 Eigenvalues --- 0.04127 0.04182 0.04188 0.04196 0.04638 Eigenvalues --- 0.04682 0.04692 0.04804 0.04817 0.04853 Eigenvalues --- 0.05145 0.05179 0.05191 0.05378 0.05389 Eigenvalues --- 0.05405 0.05443 0.05501 0.05586 0.05603 Eigenvalues --- 0.05770 0.05949 0.05958 0.06022 0.06029 Eigenvalues --- 0.06112 0.06150 0.06169 0.06172 0.06243 Eigenvalues --- 0.06329 0.06348 0.06374 0.06380 0.06400 Eigenvalues --- 0.06412 0.06422 0.06440 0.06475 0.06525 Eigenvalues --- 0.06537 0.06545 0.06601 0.06603 0.06614 Eigenvalues --- 0.06659 0.06667 0.06690 0.06745 0.06794 Eigenvalues --- 0.06836 0.06890 0.06900 0.06915 0.06974 Eigenvalues --- 0.06980 0.07140 0.07151 0.07170 0.07204 Eigenvalues --- 0.07255 0.07265 0.07289 0.07311 0.07312 Eigenvalues --- 0.07328 0.07340 0.07373 0.07423 0.07440 Eigenvalues --- 0.07463 0.07527 0.07529 0.07545 0.07615 Eigenvalues --- 0.07676 0.07731 0.07748 0.07789 0.07812 Eigenvalues --- 0.07868 0.07963 0.07983 0.08001 0.08024 Eigenvalues --- 0.08134 0.08200 0.08302 0.08400 0.08530 Eigenvalues --- 0.08565 0.08592 0.08615 0.08637 0.08824 Eigenvalues --- 0.08826 0.08902 0.08905 0.09107 0.09118 Eigenvalues --- 0.09214 0.09222 0.09246 0.09346 0.09377 Eigenvalues --- 0.09504 0.09627 0.09789 0.10078 0.10205 Eigenvalues --- 0.10236 0.10327 0.10446 0.10516 0.10602 Eigenvalues --- 0.10766 0.10838 0.10905 0.10969 0.11203 Eigenvalues --- 0.11351 0.11699 0.11727 0.12131 0.12151 Eigenvalues --- 0.12701 0.12702 0.12744 0.13409 0.13411 Eigenvalues --- 0.13712 0.13888 0.13907 0.13961 0.14482 Eigenvalues --- 0.14491 0.15303 0.16145 0.16283 0.16383 Eigenvalues --- 0.16479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.04562961D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07332 -1.36241 0.03722 0.28423 -0.03236 Iteration 1 RMS(Cart)= 0.00079995 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25188 0.00002 0.00029 -0.00038 -0.00009 5.25179 R2 5.25034 0.00004 -0.00043 0.00000 -0.00043 5.24991 R3 5.25127 0.00002 -0.00094 0.00014 -0.00080 5.25047 R4 5.72126 -0.00003 0.00163 -0.00060 0.00103 5.72229 R5 5.07949 0.00000 0.00059 -0.00063 -0.00004 5.07945 R6 5.07966 -0.00003 -0.00046 0.00011 -0.00035 5.07930 R7 5.08067 -0.00005 -0.00002 -0.00047 -0.00049 5.08019 R8 5.07988 -0.00003 -0.00093 0.00029 -0.00064 5.07924 R9 5.07934 -0.00001 -0.00014 -0.00005 -0.00019 5.07915 R10 5.08025 -0.00006 -0.00007 -0.00032 -0.00040 5.07985 R11 5.25771 -0.00002 0.00025 -0.00042 -0.00017 5.25755 R12 5.09615 0.00002 -0.00081 0.00040 -0.00041 5.09574 R13 4.96861 -0.00005 -0.00006 0.00000 -0.00005 4.96855 R14 5.25655 -0.00001 -0.00019 0.00009 -0.00009 5.25645 R15 6.29137 -0.00002 0.00028 -0.00076 -0.00048 6.29089 R16 4.81334 -0.00001 -0.00008 -0.00011 -0.00019 4.81315 R17 5.25661 0.00000 0.00047 -0.00009 0.00038 5.25699 R18 5.09608 0.00002 -0.00023 0.00016 -0.00007 5.09600 R19 4.96825 -0.00001 0.00043 0.00001 0.00044 4.96868 R20 5.25691 -0.00002 -0.00044 -0.00005 -0.00050 5.25641 R21 6.29235 -0.00002 0.00093 -0.00056 0.00037 6.29272 R22 4.81367 -0.00003 -0.00020 -0.00008 -0.00027 4.81340 R23 5.09601 0.00003 -0.00009 0.00016 0.00007 5.09608 R24 5.09622 0.00003 0.00045 0.00000 0.00045 5.09667 R25 5.25673 0.00000 0.00052 -0.00034 0.00018 5.25691 R26 5.09607 0.00002 -0.00053 0.00018 -0.00035 5.09573 R27 4.96894 -0.00002 0.00035 -0.00037 -0.00002 4.96891 R28 5.25675 0.00000 0.00049 -0.00028 0.00021 5.25697 R29 6.29274 -0.00003 0.00053 -0.00063 -0.00010 6.29264 R30 4.81338 -0.00002 -0.00031 0.00019 -0.00011 4.81327 R31 5.09617 0.00003 0.00030 -0.00016 0.00014 5.09630 R32 5.26598 -0.00001 -0.00040 0.00020 -0.00020 5.26578 R33 5.26483 0.00004 0.00085 0.00029 0.00114 5.26597 R34 5.26475 0.00002 -0.00019 0.00047 0.00028 5.26503 R35 5.13537 0.00004 -0.00066 0.00100 0.00034 5.13571 R36 5.13423 0.00010 0.00056 0.00066 0.00122 5.13546 R37 5.82973 -0.00006 -0.00468 -0.00111 -0.00578 5.82395 R38 5.13596 0.00002 0.00055 0.00024 0.00079 5.13674 R39 5.13518 0.00003 0.00072 0.00002 0.00074 5.13592 R40 5.83389 -0.00012 -0.00736 -0.00150 -0.00886 5.82503 R41 5.13408 0.00009 0.00043 0.00083 0.00127 5.13535 R42 5.13536 0.00005 0.00065 0.00016 0.00081 5.13617 R43 5.83279 -0.00008 -0.00565 -0.00096 -0.00661 5.82618 R44 5.23737 0.00002 0.00023 -0.00014 0.00009 5.23746 R45 5.14110 0.00001 0.00093 -0.00007 0.00086 5.14196 R46 5.23614 0.00006 0.00000 0.00027 0.00027 5.23641 R47 5.56488 0.00002 0.00155 -0.00060 0.00095 5.56583 R48 5.23684 0.00002 -0.00010 -0.00012 -0.00022 5.23662 R49 5.14119 0.00002 0.00098 0.00007 0.00105 5.14224 R50 5.23552 0.00005 -0.00027 0.00037 0.00010 5.23562 R51 5.56523 0.00001 0.00070 -0.00076 -0.00006 5.56517 R52 5.23743 0.00000 -0.00054 0.00005 -0.00049 5.23694 R53 5.14116 0.00001 0.00029 0.00042 0.00071 5.14187 R54 5.23644 0.00003 -0.00038 0.00027 -0.00011 5.23633 R55 5.56646 -0.00002 -0.00012 -0.00070 -0.00082 5.56564 R56 5.23658 -0.00003 0.00015 -0.00017 -0.00001 5.23656 R57 5.23479 0.00003 0.00042 0.00048 0.00090 5.23568 R58 5.23506 0.00000 -0.00048 0.00043 -0.00005 5.23501 R59 5.57219 0.00003 0.00032 0.00010 0.00042 5.57261 R60 5.12047 -0.00001 0.00060 -0.00031 0.00029 5.12076 R61 5.11947 0.00002 0.00041 -0.00005 0.00036 5.11983 R62 5.17972 0.00000 0.00013 -0.00019 -0.00006 5.17966 R63 5.08665 -0.00001 -0.00017 -0.00028 -0.00045 5.08621 R64 5.04671 0.00003 0.00006 0.00016 0.00023 5.04693 R65 5.18058 -0.00006 -0.00009 -0.00041 -0.00050 5.18008 R66 6.59028 0.00000 -0.00083 0.00069 -0.00014 6.59014 R67 4.82135 -0.00001 -0.00001 0.00006 0.00005 4.82140 R68 5.11987 -0.00001 0.00008 0.00006 0.00014 5.12000 R69 5.11968 -0.00001 0.00032 -0.00007 0.00025 5.11993 R70 5.08512 0.00004 -0.00005 0.00027 0.00022 5.08534 R71 5.12011 0.00000 0.00010 0.00002 0.00012 5.12023 R72 5.12021 0.00000 0.00057 -0.00009 0.00048 5.12069 R73 5.17858 0.00002 0.00034 -0.00012 0.00023 5.17881 R74 5.08601 -0.00001 -0.00067 0.00018 -0.00049 5.08552 R75 5.04744 -0.00001 -0.00029 -0.00009 -0.00038 5.04706 R76 5.17910 0.00000 0.00013 0.00006 0.00018 5.17928 R77 6.59066 0.00000 0.00084 0.00083 0.00166 6.59233 R78 4.82103 0.00002 0.00014 0.00031 0.00045 4.82148 R79 5.08600 0.00000 0.00007 -0.00031 -0.00024 5.08576 R80 5.17993 -0.00001 0.00097 -0.00066 0.00031 5.18024 R81 5.08446 0.00005 0.00012 0.00035 0.00047 5.08493 R82 5.04645 0.00003 -0.00026 0.00031 0.00005 5.04650 R83 5.17907 0.00001 0.00104 -0.00060 0.00044 5.17951 R84 6.59191 -0.00003 -0.00109 0.00056 -0.00053 6.59138 R85 4.82142 0.00000 0.00041 -0.00017 0.00024 4.82166 R86 5.08639 -0.00001 -0.00027 -0.00008 -0.00036 5.08604 R87 5.23250 -0.00006 -0.00020 -0.00017 -0.00036 5.23213 R88 5.23109 0.00001 0.00117 -0.00013 0.00104 5.23213 R89 5.23151 -0.00002 0.00007 0.00001 0.00008 5.23159 R90 5.08137 -0.00002 0.00020 -0.00020 -0.00001 5.08137 R91 5.08092 -0.00003 -0.00060 0.00018 -0.00042 5.08050 R92 5.08131 -0.00002 0.00001 -0.00025 -0.00024 5.08107 R93 5.08165 -0.00003 -0.00046 -0.00006 -0.00052 5.08113 R94 5.08166 -0.00003 -0.00003 -0.00015 -0.00018 5.08149 R95 5.08131 -0.00001 -0.00027 -0.00001 -0.00028 5.08103 R96 5.24493 0.00000 0.00054 -0.00008 0.00046 5.24539 R97 5.05052 -0.00001 -0.00043 -0.00009 -0.00053 5.04999 R98 5.24488 0.00000 0.00063 -0.00016 0.00047 5.24535 R99 5.24380 0.00000 0.00022 0.00011 0.00033 5.24413 R100 5.04948 0.00001 -0.00035 0.00001 -0.00034 5.04914 R101 5.24375 0.00003 0.00018 0.00018 0.00035 5.24411 R102 5.24504 -0.00002 -0.00047 0.00035 -0.00012 5.24492 R103 5.04995 0.00001 -0.00072 0.00014 -0.00058 5.04937 R104 5.24458 -0.00001 -0.00043 0.00030 -0.00013 5.24445 A1 1.96926 0.00001 -0.00032 -0.00005 -0.00037 1.96889 A2 1.96990 0.00000 -0.00039 0.00001 -0.00038 1.96953 A3 1.84727 0.00000 0.00059 -0.00001 0.00057 1.84785 A4 1.97031 -0.00002 -0.00073 -0.00023 -0.00096 1.96935 A5 1.84684 0.00001 0.00064 0.00018 0.00082 1.84766 A6 1.84660 0.00001 0.00046 0.00015 0.00060 1.84720 A7 1.70186 0.00001 -0.00031 0.00027 -0.00004 1.70182 A8 1.70240 0.00001 -0.00012 0.00016 0.00004 1.70244 A9 1.91844 0.00002 0.00058 0.00028 0.00086 1.91930 A10 1.70242 0.00001 -0.00033 0.00026 -0.00006 1.70236 A11 1.70296 -0.00001 -0.00010 0.00004 -0.00006 1.70291 A12 1.91826 0.00003 0.00068 0.00036 0.00105 1.91931 A13 1.70343 -0.00001 -0.00011 -0.00004 -0.00015 1.70329 A14 1.70240 0.00002 0.00022 0.00017 0.00038 1.70278 A15 1.91773 0.00003 0.00048 0.00042 0.00090 1.91863 A16 1.96097 0.00003 0.00043 0.00058 0.00101 1.96199 A17 2.19092 -0.00002 -0.00062 -0.00027 -0.00090 2.19002 A18 2.07354 -0.00002 0.00013 -0.00032 -0.00019 2.07335 A19 1.68493 0.00000 -0.00025 -0.00002 -0.00027 1.68467 A20 1.46909 0.00001 -0.00051 0.00015 -0.00037 1.46872 A21 1.68496 -0.00001 -0.00036 0.00006 -0.00029 1.68466 A22 1.72894 0.00002 0.00026 0.00009 0.00035 1.72929 A23 2.65667 0.00003 0.00043 0.00022 0.00065 2.65732 A24 1.96171 0.00001 0.00021 0.00033 0.00054 1.96225 A25 2.19088 -0.00001 -0.00051 -0.00018 -0.00069 2.19019 A26 2.07340 -0.00001 0.00028 -0.00018 0.00010 2.07350 A27 1.68528 0.00000 0.00003 0.00002 0.00005 1.68534 A28 1.46864 0.00001 -0.00081 0.00021 -0.00060 1.46803 A29 1.68478 -0.00001 -0.00047 0.00000 -0.00047 1.68430 A30 1.72897 0.00002 0.00021 0.00010 0.00031 1.72928 A31 2.65653 0.00002 0.00028 0.00016 0.00045 2.65698 A32 1.96200 0.00001 0.00039 0.00049 0.00088 1.96288 A33 2.19063 -0.00001 -0.00041 -0.00030 -0.00071 2.18992 A34 2.07307 -0.00001 0.00040 -0.00036 0.00004 2.07311 A35 1.96289 0.00000 0.00006 0.00037 0.00043 1.96331 A36 2.19057 -0.00001 -0.00033 -0.00023 -0.00056 2.19001 A37 2.07236 0.00001 0.00052 -0.00021 0.00030 2.07266 A38 1.96220 0.00002 0.00017 0.00051 0.00068 1.96288 A39 2.19052 -0.00002 -0.00061 -0.00029 -0.00091 2.18961 A40 2.07292 0.00000 0.00038 -0.00026 0.00012 2.07304 A41 1.68495 -0.00002 -0.00043 -0.00003 -0.00046 1.68449 A42 1.46844 0.00001 -0.00029 0.00011 -0.00018 1.46826 A43 1.68545 -0.00003 -0.00058 0.00015 -0.00043 1.68502 A44 1.72890 0.00003 0.00027 0.00006 0.00033 1.72923 A45 2.65643 0.00003 0.00027 0.00023 0.00050 2.65693 A46 1.96215 0.00000 -0.00007 0.00038 0.00031 1.96246 A47 2.19095 -0.00002 -0.00050 -0.00024 -0.00075 2.19020 A48 2.07301 0.00002 0.00050 -0.00015 0.00035 2.07336 A49 1.82714 0.00000 -0.00034 -0.00018 -0.00052 1.82662 A50 1.82657 0.00000 -0.00043 -0.00013 -0.00056 1.82601 A51 1.82693 -0.00001 -0.00045 -0.00025 -0.00070 1.82622 A52 1.98657 0.00001 0.00038 0.00020 0.00058 1.98715 A53 1.98624 0.00000 0.00026 0.00011 0.00038 1.98662 A54 1.98647 0.00001 0.00033 0.00014 0.00047 1.98694 A55 2.02296 0.00000 -0.00048 -0.00001 -0.00048 2.02247 A56 2.02280 0.00001 -0.00005 0.00017 0.00012 2.02292 A57 1.81557 -0.00001 -0.00051 -0.00021 -0.00072 1.81485 A58 2.00683 -0.00002 -0.00037 -0.00013 -0.00050 2.00633 A59 1.76976 0.00001 0.00088 0.00007 0.00096 1.77072 A60 1.77016 0.00002 0.00094 0.00010 0.00103 1.77119 A61 2.02223 0.00001 -0.00009 0.00010 0.00001 2.02224 A62 2.02341 -0.00001 -0.00047 0.00008 -0.00039 2.02302 A63 1.81540 0.00000 -0.00027 -0.00025 -0.00052 1.81488 A64 2.00706 -0.00002 -0.00019 -0.00009 -0.00028 2.00677 A65 1.77001 0.00001 0.00071 0.00010 0.00080 1.77081 A66 1.76994 0.00001 0.00067 0.00002 0.00069 1.77063 A67 2.02276 0.00001 -0.00017 0.00002 -0.00014 2.02261 A68 2.02249 0.00000 -0.00033 0.00017 -0.00016 2.02232 A69 1.81512 -0.00001 -0.00030 -0.00028 -0.00058 1.81454 A70 2.00749 -0.00002 -0.00052 -0.00014 -0.00066 2.00683 A71 1.77034 0.00001 0.00081 0.00013 0.00094 1.77127 A72 1.76984 0.00001 0.00098 0.00007 0.00105 1.77089 A73 1.61064 0.00000 0.00073 0.00012 0.00085 1.61149 A74 1.71365 0.00000 -0.00019 0.00023 0.00004 1.71370 A75 1.97475 -0.00002 -0.00044 -0.00045 -0.00089 1.97386 A76 1.62899 -0.00002 -0.00059 -0.00030 -0.00089 1.62810 A77 1.62987 -0.00002 0.00011 -0.00020 -0.00009 1.62978 A78 2.57314 0.00002 -0.00022 -0.00017 -0.00040 2.57275 A79 2.01016 -0.00001 0.00001 -0.00042 -0.00041 2.00975 A80 2.05074 0.00001 0.00004 0.00044 0.00048 2.05122 A81 1.80083 0.00000 0.00018 0.00026 0.00044 1.80128 A82 2.00935 -0.00002 -0.00046 -0.00018 -0.00064 2.00870 A83 1.72629 0.00002 -0.00004 -0.00023 -0.00026 1.72603 A84 1.80102 0.00001 0.00046 0.00016 0.00062 1.80163 A85 1.61064 0.00001 0.00118 -0.00004 0.00114 1.61178 A86 1.71299 0.00001 0.00020 0.00009 0.00029 1.71328 A87 1.97421 -0.00002 -0.00016 -0.00050 -0.00066 1.97355 A88 1.63007 -0.00003 -0.00027 -0.00033 -0.00060 1.62947 A89 1.62882 -0.00001 -0.00005 -0.00014 -0.00019 1.62864 A90 2.57223 0.00001 -0.00025 -0.00017 -0.00042 2.57181 A91 2.00980 -0.00003 -0.00036 -0.00030 -0.00066 2.00914 A92 2.05123 0.00002 0.00024 0.00050 0.00074 2.05197 A93 1.80133 0.00002 0.00050 0.00016 0.00066 1.80200 A94 2.00941 -0.00001 -0.00006 -0.00032 -0.00038 2.00903 A95 1.72533 0.00001 -0.00016 -0.00023 -0.00040 1.72493 A96 1.80113 0.00000 -0.00008 0.00020 0.00012 1.80125 A97 1.61044 0.00000 0.00087 -0.00001 0.00086 1.61130 A98 1.71331 0.00000 0.00000 0.00000 0.00000 1.71331 A99 1.97468 -0.00003 -0.00058 -0.00051 -0.00108 1.97360 A100 1.61083 0.00000 0.00057 -0.00001 0.00056 1.61139 A101 1.71418 -0.00001 -0.00050 0.00001 -0.00049 1.71369 A102 1.97473 -0.00003 -0.00065 -0.00049 -0.00114 1.97359 A103 1.61035 0.00001 0.00101 -0.00003 0.00098 1.61132 A104 1.71351 -0.00001 -0.00024 -0.00003 -0.00027 1.71324 A105 1.97378 -0.00002 -0.00021 -0.00034 -0.00055 1.97323 A106 1.62933 -0.00001 -0.00002 -0.00008 -0.00009 1.62923 A107 1.62902 -0.00002 -0.00010 -0.00037 -0.00047 1.62855 A108 2.57213 0.00001 -0.00029 -0.00013 -0.00042 2.57171 A109 2.00948 -0.00002 -0.00005 -0.00035 -0.00040 2.00908 A110 2.05084 0.00003 0.00025 0.00046 0.00071 2.05155 A111 1.80148 0.00000 0.00003 0.00014 0.00017 1.80165 A112 2.00956 -0.00002 -0.00029 -0.00020 -0.00049 2.00907 A113 1.72538 0.00001 -0.00016 -0.00022 -0.00038 1.72500 A114 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0.00000 0.00026 -0.00002 0.00024 -0.77707 D424 -3.12014 0.00001 0.00036 0.00078 0.00114 -3.11899 D425 1.35248 0.00001 0.00038 0.00040 0.00079 1.35326 D426 2.90503 0.00000 -0.00008 -0.00022 -0.00030 2.90472 D427 0.56220 0.00001 0.00002 0.00058 0.00060 0.56279 D428 -1.24837 0.00001 0.00004 0.00020 0.00024 -1.24813 D429 -0.24365 0.00000 -0.00001 -0.00024 -0.00025 -0.24389 D430 -2.31293 0.00000 -0.00010 -0.00046 -0.00055 -2.31349 D431 2.29989 -0.00001 0.00000 -0.00022 -0.00021 2.29968 D432 0.23060 -0.00001 -0.00008 -0.00044 -0.00052 0.23008 D433 3.14119 0.00000 0.00032 0.00013 0.00045 -3.14154 D434 -3.14089 0.00000 0.00012 0.00023 0.00036 -3.14053 D435 -0.82915 -0.00001 -0.00013 -0.00022 -0.00035 -0.82951 D436 -0.82805 -0.00001 -0.00033 -0.00012 -0.00045 -0.82850 D437 0.83076 0.00000 0.00015 0.00005 0.00020 0.83096 D438 0.83186 0.00000 -0.00005 0.00015 0.00011 0.83197 D439 0.77938 -0.00001 -0.00033 -0.00042 -0.00075 0.77863 D440 -2.90542 -0.00001 -0.00072 0.00018 -0.00054 -2.90597 D441 -1.35134 -0.00001 -0.00010 -0.00061 -0.00071 -1.35205 D442 1.24704 -0.00001 -0.00049 -0.00001 -0.00050 1.24654 D443 3.12055 -0.00001 -0.00007 -0.00097 -0.00104 3.11951 D444 -0.56426 -0.00001 -0.00046 -0.00037 -0.00083 -0.56509 D445 1.05643 0.00000 0.00008 -0.00006 0.00003 1.05646 D446 -1.05738 0.00001 0.00027 0.00012 0.00038 -1.05700 D447 0.24268 0.00000 -0.00055 0.00036 -0.00019 0.24249 D448 2.31197 0.00002 -0.00017 0.00064 0.00047 2.31244 D449 -2.29864 0.00000 0.00031 0.00001 0.00032 -2.29832 D450 -0.22936 0.00002 0.00070 0.00029 0.00099 -0.22837 D451 -1.36492 0.00001 0.00040 0.00050 0.00090 -1.36402 D452 1.36444 0.00000 -0.00008 -0.00029 -0.00037 1.36407 D453 3.09157 -0.00002 -0.00086 -0.00010 -0.00096 3.09061 D454 -0.46226 -0.00002 -0.00133 -0.00089 -0.00223 -0.46448 D455 0.46178 0.00003 0.00197 0.00110 0.00307 0.46485 D456 -3.09205 0.00002 0.00150 0.00031 0.00180 -3.09025 D457 -1.36406 0.00000 -0.00002 0.00012 0.00010 -1.36397 D458 1.36313 0.00000 0.00002 -0.00023 -0.00021 1.36292 D459 0.46231 0.00002 0.00142 0.00077 0.00219 0.46450 D460 -3.09368 0.00002 0.00145 0.00043 0.00188 -3.09180 D461 3.09237 -0.00002 -0.00139 -0.00046 -0.00185 3.09052 D462 -0.46362 -0.00002 -0.00135 -0.00081 -0.00216 -0.46578 D463 1.36412 -0.00001 -0.00059 -0.00036 -0.00095 1.36317 D464 -1.36308 0.00000 0.00044 0.00036 0.00080 -1.36227 D465 -0.46228 -0.00002 -0.00214 -0.00098 -0.00311 -0.46539 D466 3.09371 -0.00002 -0.00111 -0.00025 -0.00135 3.09236 D467 -3.09228 0.00001 0.00058 0.00017 0.00074 -3.09154 D468 0.46371 0.00002 0.00161 0.00090 0.00250 0.46621 D469 1.18751 -0.00001 -0.00107 -0.00061 -0.00168 1.18583 D470 -0.44867 -0.00002 -0.00120 -0.00037 -0.00156 -0.45023 D471 -1.54164 0.00000 -0.00052 0.00022 -0.00031 -1.54195 D472 3.10536 -0.00001 -0.00065 0.00047 -0.00019 3.10517 D473 -1.18778 0.00001 0.00041 0.00054 0.00095 -1.18682 D474 0.44891 0.00001 0.00063 0.00020 0.00083 0.44974 D475 1.54142 0.00000 -0.00008 -0.00026 -0.00034 1.54109 D476 -3.10508 0.00000 0.00014 -0.00060 -0.00046 -3.10553 D477 1.18706 -0.00002 -0.00074 -0.00023 -0.00097 1.18608 D478 -0.44928 -0.00001 -0.00070 0.00008 -0.00062 -0.44990 D479 -1.53998 -0.00002 -0.00075 0.00009 -0.00066 -1.54064 D480 3.10686 -0.00001 -0.00071 0.00040 -0.00030 3.10656 D481 -1.18580 0.00000 0.00032 0.00034 0.00067 -1.18513 D482 0.45056 0.00000 0.00034 0.00008 0.00042 0.45098 D483 1.54113 0.00000 0.00027 -0.00001 0.00026 1.54140 D484 -3.10569 0.00000 0.00028 -0.00027 0.00002 -3.10567 D485 -1.18691 0.00001 0.00139 0.00039 0.00178 -1.18513 D486 0.45005 0.00001 0.00155 0.00013 0.00168 0.45173 D487 1.54014 0.00000 0.00030 -0.00034 -0.00004 1.54010 D488 -3.10609 0.00000 0.00046 -0.00060 -0.00014 -3.10623 D489 1.18630 0.00000 -0.00055 -0.00057 -0.00112 1.18518 D490 -0.45069 -0.00001 -0.00102 -0.00030 -0.00133 -0.45201 D491 -1.54058 0.00000 0.00052 0.00015 0.00067 -1.53991 D492 3.10562 -0.00001 0.00004 0.00042 0.00046 3.10607 D493 0.71997 -0.00001 -0.00023 -0.00008 -0.00031 0.71966 D494 1.52394 -0.00001 -0.00038 0.00000 -0.00038 1.52356 D495 -1.16125 -0.00001 0.00045 -0.00063 -0.00018 -1.16143 D496 2.31120 -0.00001 -0.00039 -0.00016 -0.00054 2.31066 D497 3.11517 0.00000 -0.00054 -0.00008 -0.00061 3.11456 D498 0.42999 -0.00001 0.00029 -0.00071 -0.00041 0.42957 D499 -0.71994 0.00001 -0.00003 0.00018 0.00015 -0.71980 D500 -2.31227 0.00001 0.00008 0.00028 0.00036 -2.31191 D501 1.16149 0.00001 -0.00061 0.00072 0.00010 1.16160 D502 -0.43084 0.00001 -0.00050 0.00082 0.00032 -0.43052 D503 -1.52347 0.00001 0.00030 0.00009 0.00039 -1.52308 D504 -3.11580 0.00001 0.00041 0.00019 0.00061 -3.11519 D505 -0.71953 0.00000 0.00007 -0.00008 -0.00001 -0.71953 D506 -1.52352 0.00000 0.00006 -0.00013 -0.00007 -1.52359 D507 1.16262 0.00001 -0.00002 0.00051 0.00049 1.16311 D508 -2.31161 0.00000 0.00020 0.00010 0.00030 -2.31131 D509 -3.11560 0.00000 0.00019 0.00005 0.00024 -3.11537 D510 -0.42946 0.00001 0.00011 0.00069 0.00079 -0.42867 D511 0.72004 -0.00001 -0.00007 -0.00011 -0.00018 0.71986 D512 2.31169 0.00000 -0.00031 -0.00025 -0.00057 2.31113 D513 -1.16191 -0.00001 0.00014 -0.00069 -0.00055 -1.16246 D514 0.42973 -0.00001 -0.00010 -0.00083 -0.00093 0.42880 D515 1.52421 -0.00001 0.00009 -0.00004 0.00005 1.52426 D516 3.11586 0.00000 -0.00015 -0.00019 -0.00034 3.11552 D517 -0.71990 0.00000 -0.00003 0.00016 0.00013 -0.71976 D518 -1.52373 -0.00001 -0.00026 0.00017 -0.00009 -1.52382 D519 1.16100 0.00001 0.00004 0.00057 0.00062 1.16161 D520 -2.31165 0.00001 0.00049 0.00032 0.00081 -2.31084 D521 -3.11548 0.00000 0.00026 0.00032 0.00059 -3.11489 D522 -0.43076 0.00002 0.00056 0.00073 0.00129 -0.42946 D523 0.71956 -0.00001 -0.00045 -0.00010 -0.00055 0.71901 D524 2.31207 -0.00001 -0.00020 -0.00020 -0.00040 2.31168 D525 -1.16170 -0.00002 -0.00041 -0.00050 -0.00091 -1.16262 D526 0.43081 -0.00001 -0.00016 -0.00059 -0.00076 0.43005 D527 1.52294 -0.00001 -0.00015 -0.00014 -0.00029 1.52265 D528 3.11545 0.00000 0.00010 -0.00024 -0.00013 3.11531 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006204 0.001800 NO RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-2.782453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.506929 0.001281 0.001149 2 34 0 6.265875 1.915216 1.867808 3 34 0 6.266824 0.661501 -2.588191 4 34 0 6.265836 -2.571692 0.724705 5 48 0 4.917432 -2.699977 3.046223 6 34 0 6.183392 -1.295746 5.087294 7 48 0 4.377253 -1.766999 6.938971 8 48 0 4.918353 -3.890041 -1.191633 9 34 0 6.186213 -3.756043 -3.664166 10 48 0 4.381689 -5.122831 -5.001655 11 48 0 4.919611 -1.287240 -3.858813 12 48 0 4.917830 0.913073 3.966248 13 48 0 4.919055 2.979673 -2.772519 14 34 0 6.183987 5.055167 -1.419416 15 48 0 4.377794 6.894220 -1.938534 16 48 0 4.917068 3.988473 0.815727 17 34 0 2.478824 0.000246 0.000267 18 48 0 1.774382 -2.595332 0.729306 19 48 0 1.774130 1.930174 1.882843 20 48 0 1.775414 0.665589 -2.612218 21 34 0 2.300837 -1.218415 -4.498833 22 48 0 1.629447 -3.783070 -3.690597 23 34 0 1.971811 -5.716162 -5.574694 24 34 0 2.298420 -3.287703 3.304555 25 48 0 1.627429 -1.304918 5.120412 26 34 0 1.967054 -1.971793 7.736635 27 34 0 2.299649 -4.528315 -1.107223 28 34 0 2.298450 1.304700 4.475668 29 34 0 2.297874 4.506887 1.195277 30 48 0 1.627236 5.087453 -1.430199 31 34 0 1.967252 7.686215 -2.161260 32 34 0 2.300144 3.223399 -3.366857 33 48 0 -2.081240 0.000428 -0.000189 34 34 0 -1.307315 -2.561141 0.719693 35 48 0 -2.522419 -2.833031 3.126465 36 34 0 -1.316296 -1.282511 5.038009 37 48 0 -2.721990 -1.844466 7.238235 38 34 0 -1.308135 1.904635 1.857917 39 48 0 -2.525713 0.991331 4.099383 40 34 0 -1.307466 0.657001 -2.577872 41 48 0 -2.523941 -1.291659 -4.014660 42 34 0 -1.314619 -3.720910 -3.631691 43 48 0 -2.719594 -5.346304 -5.218273 44 48 0 -2.522612 -4.045952 -1.193073 45 48 0 -2.526375 4.121841 0.888135 46 34 0 -1.316743 5.005338 -1.407679 47 48 0 -2.722953 7.190446 -2.023640 48 48 0 -2.524454 3.055448 -2.908270 49 34 0 -5.030138 -0.001352 -0.000187 50 48 0 -5.449404 -2.636048 0.740376 51 48 0 -5.452613 1.957908 1.909957 52 48 0 -5.452824 0.674620 -2.651349 53 34 0 -5.164291 -4.555180 -1.121361 54 48 0 -5.545051 -3.883569 -3.787576 55 34 0 -5.198561 -5.780776 -5.637428 56 34 0 -5.165915 -1.234175 -4.523498 57 34 0 -5.164881 -3.302530 3.329350 58 48 0 -5.545099 -1.339862 5.254032 59 34 0 -5.201253 -1.993430 7.821835 60 34 0 -5.167851 1.304761 4.502617 61 34 0 -5.167909 4.533789 1.193342 62 48 0 -5.547394 5.220398 -1.468971 63 34 0 -5.202195 7.771206 -2.185821 64 34 0 -5.166937 3.246322 -3.382146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033016 0.0028430 0.0028428 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12067.7669409363 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44510 LenP2D= 88180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. DSYEVD returned Info= 1249 IAlg= 4 N= 832 NDim= 832 NE2= 247973 trying DSYEV. SCF Done: E(RB3LYP) = -1836.11383189 A.U. after 12 cycles Convg = 0.8558D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44510 LenP2D= 88180. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000015908 0.000021212 0.000060446 2 34 -0.000018339 0.000006166 -0.000035605 3 34 0.000067385 0.000013915 -0.000095083 4 34 -0.000057552 -0.000026774 -0.000069751 5 48 0.000064727 -0.000021163 0.000016153 6 34 -0.000046719 0.000001640 -0.000014463 7 48 0.000028963 0.000019568 -0.000039496 8 48 -0.000040647 -0.000044306 0.000047470 9 34 0.000022509 0.000000681 -0.000030452 10 48 -0.000063359 0.000049357 0.000041113 11 48 0.000065323 0.000013440 0.000080655 12 48 0.000030919 0.000035537 0.000014035 13 48 -0.000028948 -0.000064292 -0.000007665 14 34 0.000027848 0.000043352 -0.000008600 15 48 -0.000074374 -0.000001128 -0.000041521 16 48 -0.000029761 -0.000006315 0.000016342 17 34 -0.000039051 -0.000024153 0.000030221 18 48 -0.000002223 0.000065088 0.000027438 19 48 -0.000045983 0.000031828 -0.000027051 20 48 0.000014820 0.000085125 0.000026332 21 34 0.000025565 -0.000047802 -0.000103638 22 48 0.000028770 0.000011947 0.000029431 23 34 0.000032277 0.000009523 0.000019676 24 34 -0.000065525 -0.000025926 -0.000004580 25 48 -0.000035154 0.000023522 -0.000024066 26 34 0.000010946 -0.000008683 0.000022631 27 34 -0.000000473 -0.000064999 -0.000049493 28 34 0.000062857 -0.000027552 0.000066744 29 34 0.000005211 -0.000042271 0.000051950 30 48 -0.000009559 0.000009184 0.000008125 31 34 0.000015665 -0.000010111 0.000027887 32 34 0.000046512 0.000035680 -0.000024971 33 48 0.000012320 -0.000139356 0.000023884 34 34 -0.000078510 0.000005711 0.000010205 35 48 0.000070558 0.000048250 0.000044782 36 34 0.000028414 0.000021830 -0.000033042 37 48 -0.000002614 -0.000020014 -0.000012422 38 34 -0.000001235 0.000045782 0.000016138 39 48 -0.000050394 -0.000071731 0.000005012 40 34 0.000080910 0.000053660 -0.000037634 41 48 0.000039191 -0.000008067 0.000004909 42 34 0.000009651 -0.000021690 0.000012412 43 48 -0.000027663 0.000022888 0.000025457 44 48 -0.000028802 -0.000028312 -0.000044475 45 48 0.000084268 -0.000026421 0.000055671 46 34 -0.000055695 -0.000003480 -0.000032651 47 48 0.000003068 0.000019788 -0.000008562 48 48 -0.000052710 -0.000023787 0.000021956 49 34 0.000028408 -0.000097673 0.000035454 50 48 0.000029493 0.000042692 -0.000016457 51 48 -0.000026239 0.000045871 -0.000078915 52 48 -0.000012122 -0.000026082 -0.000006487 53 34 0.000037161 0.000074061 0.000028961 54 48 0.000019453 -0.000065567 0.000008386 55 34 0.000019819 0.000008269 0.000030143 56 34 -0.000058774 0.000046693 -0.000001592 57 34 0.000004460 -0.000015856 -0.000038589 58 48 -0.000021124 0.000027925 -0.000009127 59 34 -0.000023423 -0.000014384 0.000039977 60 34 0.000034949 0.000034379 -0.000012413 61 34 -0.000043817 0.000025655 -0.000044621 62 48 0.000000796 -0.000002110 0.000011280 63 34 0.000012100 -0.000014272 0.000020984 64 34 -0.000008618 -0.000005941 -0.000028836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139356 RMS 0.000039520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083151 RMS 0.000014318 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -6.21D-05 DEPred=-2.78D-06 R= 2.23D+01 SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.5840D+00 7.3872D-02 Trust test= 2.23D+01 RLast= 2.46D-02 DXMaxT set to 9.42D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00297 0.00610 0.00769 0.00938 0.00948 Eigenvalues --- 0.00986 0.01344 0.01346 0.01391 0.01406 Eigenvalues --- 0.01474 0.01481 0.01503 0.01535 0.01564 Eigenvalues --- 0.01604 0.01839 0.01928 0.01964 0.02041 Eigenvalues --- 0.02098 0.02104 0.02185 0.02235 0.02859 Eigenvalues --- 0.02954 0.02983 0.03021 0.03047 0.03066 Eigenvalues --- 0.03138 0.03189 0.03284 0.03288 0.03465 Eigenvalues --- 0.03558 0.03681 0.03684 0.03814 0.03815 Eigenvalues --- 0.03892 0.03904 0.03989 0.04000 0.04030 Eigenvalues --- 0.04178 0.04186 0.04194 0.04415 0.04636 Eigenvalues --- 0.04675 0.04704 0.04808 0.04855 0.04916 Eigenvalues --- 0.04998 0.05140 0.05180 0.05196 0.05389 Eigenvalues --- 0.05409 0.05418 0.05488 0.05589 0.05611 Eigenvalues --- 0.05768 0.05952 0.05955 0.06017 0.06032 Eigenvalues --- 0.06063 0.06149 0.06157 0.06171 0.06250 Eigenvalues --- 0.06280 0.06352 0.06372 0.06378 0.06400 Eigenvalues --- 0.06418 0.06433 0.06453 0.06495 0.06530 Eigenvalues --- 0.06541 0.06570 0.06600 0.06603 0.06647 Eigenvalues --- 0.06662 0.06667 0.06716 0.06777 0.06804 Eigenvalues --- 0.06816 0.06881 0.06890 0.06940 0.06977 Eigenvalues --- 0.07004 0.07120 0.07155 0.07173 0.07189 Eigenvalues --- 0.07253 0.07269 0.07278 0.07304 0.07312 Eigenvalues --- 0.07321 0.07337 0.07371 0.07412 0.07444 Eigenvalues --- 0.07506 0.07525 0.07532 0.07546 0.07629 Eigenvalues --- 0.07670 0.07730 0.07749 0.07786 0.07806 Eigenvalues --- 0.07891 0.07961 0.07976 0.08011 0.08027 Eigenvalues --- 0.08183 0.08247 0.08323 0.08377 0.08483 Eigenvalues --- 0.08563 0.08588 0.08605 0.08656 0.08826 Eigenvalues --- 0.08840 0.08905 0.08915 0.09116 0.09177 Eigenvalues --- 0.09211 0.09242 0.09296 0.09333 0.09376 Eigenvalues --- 0.09548 0.09628 0.09663 0.09958 0.10210 Eigenvalues --- 0.10235 0.10283 0.10449 0.10492 0.10605 Eigenvalues --- 0.10697 0.10830 0.10966 0.11083 0.11206 Eigenvalues --- 0.11341 0.11667 0.11768 0.12126 0.12154 Eigenvalues --- 0.12701 0.12708 0.12915 0.13409 0.13423 Eigenvalues --- 0.13699 0.13882 0.13938 0.13959 0.14489 Eigenvalues --- 0.14534 0.15244 0.16211 0.16273 0.16382 Eigenvalues --- 0.16548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.93560236D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77532 1.02280 -0.95486 -0.07905 0.23579 Iteration 1 RMS(Cart)= 0.00056206 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25179 -0.00001 0.00018 -0.00034 -0.00016 5.25163 R2 5.24991 0.00008 -0.00029 0.00065 0.00035 5.25026 R3 5.25047 0.00006 -0.00069 0.00059 -0.00010 5.25037 R4 5.72229 0.00001 0.00099 0.00006 0.00106 5.72335 R5 5.07945 -0.00002 0.00036 -0.00041 -0.00005 5.07940 R6 5.07930 -0.00001 -0.00029 0.00000 -0.00030 5.07901 R7 5.08019 -0.00007 0.00002 -0.00072 -0.00070 5.07949 R8 5.07924 -0.00002 -0.00070 0.00013 -0.00057 5.07867 R9 5.07915 -0.00001 -0.00016 -0.00006 -0.00022 5.07893 R10 5.07985 -0.00005 0.00000 -0.00055 -0.00055 5.07930 R11 5.25755 -0.00002 0.00021 -0.00044 -0.00023 5.25732 R12 5.09574 0.00003 -0.00056 0.00034 -0.00021 5.09553 R13 4.96855 -0.00003 -0.00005 -0.00006 -0.00012 4.96844 R14 5.25645 0.00002 -0.00013 0.00025 0.00012 5.25657 R15 6.29089 -0.00003 0.00039 -0.00092 -0.00053 6.29036 R16 4.81315 -0.00001 -0.00008 -0.00006 -0.00014 4.81302 R17 5.25699 0.00003 0.00027 0.00022 0.00048 5.25747 R18 5.09600 0.00000 -0.00015 -0.00002 -0.00017 5.09584 R19 4.96868 -0.00002 0.00008 0.00010 0.00018 4.96887 R20 5.25641 0.00003 -0.00022 0.00018 -0.00004 5.25638 R21 6.29272 -0.00006 0.00076 -0.00109 -0.00033 6.29239 R22 4.81340 -0.00002 -0.00013 -0.00007 -0.00019 4.81320 R23 5.09608 0.00001 -0.00008 -0.00003 -0.00011 5.09596 R24 5.09667 -0.00001 0.00026 -0.00015 0.00011 5.09678 R25 5.25691 0.00000 0.00037 -0.00036 0.00001 5.25692 R26 5.09573 0.00003 -0.00035 0.00021 -0.00014 5.09559 R27 4.96891 -0.00004 0.00014 -0.00028 -0.00014 4.96877 R28 5.25697 0.00001 0.00034 -0.00006 0.00029 5.25725 R29 6.29264 -0.00005 0.00049 -0.00105 -0.00056 6.29208 R30 4.81327 -0.00001 -0.00025 0.00011 -0.00013 4.81313 R31 5.09630 0.00000 0.00022 -0.00029 -0.00007 5.09624 R32 5.26578 0.00001 -0.00028 0.00037 0.00010 5.26588 R33 5.26597 0.00001 0.00045 0.00045 0.00090 5.26687 R34 5.26503 0.00006 -0.00016 0.00091 0.00075 5.26578 R35 5.13571 0.00002 -0.00046 0.00068 0.00023 5.13594 R36 5.13546 0.00005 0.00028 0.00062 0.00091 5.13636 R37 5.82395 -0.00001 -0.00306 -0.00144 -0.00450 5.81945 R38 5.13674 -0.00002 0.00043 -0.00018 0.00025 5.13699 R39 5.13592 0.00000 0.00057 -0.00014 0.00043 5.13636 R40 5.82503 0.00000 -0.00457 -0.00172 -0.00628 5.81874 R41 5.13535 0.00006 0.00017 0.00092 0.00110 5.13645 R42 5.13617 0.00000 0.00042 0.00000 0.00042 5.13659 R43 5.82618 -0.00003 -0.00361 -0.00167 -0.00528 5.82090 R44 5.23746 -0.00001 0.00011 -0.00026 -0.00015 5.23731 R45 5.14196 -0.00002 0.00061 -0.00015 0.00046 5.14242 R46 5.23641 0.00002 -0.00004 0.00025 0.00020 5.23661 R47 5.56583 -0.00003 0.00126 -0.00070 0.00056 5.56639 R48 5.23662 0.00001 0.00003 -0.00004 -0.00001 5.23661 R49 5.14224 0.00000 0.00060 0.00015 0.00075 5.14299 R50 5.23562 0.00005 -0.00026 0.00049 0.00022 5.23584 R51 5.56517 0.00001 0.00075 -0.00060 0.00015 5.56532 R52 5.23694 0.00002 -0.00026 0.00004 -0.00021 5.23673 R53 5.14187 0.00002 0.00014 0.00043 0.00057 5.14244 R54 5.23633 0.00003 -0.00023 0.00033 0.00010 5.23643 R55 5.56564 0.00001 0.00026 -0.00067 -0.00041 5.56523 R56 5.23656 -0.00002 0.00007 -0.00015 -0.00008 5.23648 R57 5.23568 0.00000 0.00007 0.00071 0.00077 5.23646 R58 5.23501 0.00003 -0.00032 0.00044 0.00011 5.23512 R59 5.57261 0.00001 0.00042 -0.00064 -0.00022 5.57239 R60 5.12076 -0.00003 0.00053 -0.00066 -0.00013 5.12063 R61 5.11983 0.00001 0.00037 0.00004 0.00040 5.12023 R62 5.17966 -0.00001 0.00018 -0.00043 -0.00025 5.17941 R63 5.08621 0.00000 -0.00007 -0.00023 -0.00029 5.08591 R64 5.04693 0.00001 -0.00003 0.00009 0.00005 5.04699 R65 5.18008 -0.00004 0.00013 -0.00065 -0.00052 5.17956 R66 6.59014 0.00001 -0.00122 0.00160 0.00039 6.59053 R67 4.82140 0.00000 -0.00002 0.00005 0.00003 4.82143 R68 5.12000 0.00001 0.00014 0.00013 0.00027 5.12027 R69 5.11993 0.00001 0.00036 0.00001 0.00037 5.12031 R70 5.08534 0.00003 -0.00013 0.00045 0.00032 5.08566 R71 5.12023 -0.00002 0.00012 -0.00007 0.00006 5.12029 R72 5.12069 -0.00004 0.00045 -0.00045 0.00000 5.12069 R73 5.17881 0.00001 0.00027 -0.00005 0.00022 5.17902 R74 5.08552 0.00001 -0.00046 0.00023 -0.00023 5.08529 R75 5.04706 -0.00002 -0.00010 -0.00027 -0.00037 5.04669 R76 5.17928 0.00001 0.00017 0.00008 0.00025 5.17954 R77 6.59233 -0.00003 -0.00020 0.00105 0.00085 6.59317 R78 4.82148 -0.00001 -0.00001 0.00024 0.00022 4.82170 R79 5.08576 0.00001 0.00013 -0.00008 0.00005 5.08581 R80 5.18024 -0.00004 0.00082 -0.00080 0.00002 5.18026 R81 5.08493 0.00004 -0.00004 0.00061 0.00057 5.08550 R82 5.04650 0.00001 -0.00021 0.00019 -0.00002 5.04648 R83 5.17951 -0.00001 0.00076 -0.00051 0.00024 5.17975 R84 6.59138 0.00000 -0.00121 0.00112 -0.00008 6.59130 R85 4.82166 -0.00001 0.00027 -0.00017 0.00010 4.82176 R86 5.08604 0.00000 -0.00018 -0.00020 -0.00037 5.08566 R87 5.23213 -0.00004 -0.00010 -0.00031 -0.00040 5.23173 R88 5.23213 -0.00004 0.00068 -0.00035 0.00034 5.23247 R89 5.23159 -0.00002 0.00000 -0.00005 -0.00005 5.23155 R90 5.08137 -0.00004 0.00011 -0.00038 -0.00027 5.08110 R91 5.08050 0.00001 -0.00034 0.00022 -0.00012 5.08038 R92 5.08107 -0.00001 0.00011 -0.00022 -0.00010 5.08097 R93 5.08113 -0.00001 -0.00026 -0.00009 -0.00036 5.08078 R94 5.08149 -0.00004 -0.00006 -0.00032 -0.00037 5.08111 R95 5.08103 -0.00001 -0.00024 -0.00009 -0.00033 5.08070 R96 5.24539 -0.00004 0.00033 -0.00038 -0.00004 5.24535 R97 5.04999 -0.00003 -0.00035 -0.00022 -0.00057 5.04942 R98 5.24535 -0.00005 0.00035 -0.00047 -0.00012 5.24523 R99 5.24413 0.00002 0.00012 0.00028 0.00040 5.24453 R100 5.04914 0.00004 -0.00024 0.00021 -0.00003 5.04911 R101 5.24411 0.00001 0.00004 0.00019 0.00023 5.24434 R102 5.24492 -0.00001 -0.00034 0.00016 -0.00018 5.24474 R103 5.04937 0.00002 -0.00056 0.00017 -0.00038 5.04899 R104 5.24445 0.00000 -0.00034 0.00023 -0.00012 5.24433 A1 1.96889 0.00001 -0.00027 -0.00002 -0.00029 1.96861 A2 1.96953 0.00000 -0.00030 -0.00005 -0.00034 1.96918 A3 1.84785 -0.00001 0.00044 -0.00008 0.00036 1.84820 A4 1.96935 0.00000 -0.00045 -0.00011 -0.00056 1.96879 A5 1.84766 0.00000 0.00042 0.00016 0.00058 1.84823 A6 1.84720 0.00000 0.00033 0.00012 0.00046 1.84766 A7 1.70182 0.00001 -0.00029 0.00024 -0.00004 1.70177 A8 1.70244 0.00001 -0.00017 0.00014 -0.00003 1.70241 A9 1.91930 -0.00002 0.00024 0.00012 0.00036 1.91966 A10 1.70236 0.00000 -0.00026 0.00014 -0.00011 1.70224 A11 1.70291 -0.00001 -0.00008 -0.00012 -0.00020 1.70271 A12 1.91931 -0.00001 0.00026 0.00033 0.00059 1.91990 A13 1.70329 -0.00001 -0.00008 -0.00019 -0.00027 1.70302 A14 1.70278 0.00000 0.00003 0.00012 0.00015 1.70293 A15 1.91863 0.00001 0.00016 0.00037 0.00053 1.91915 A16 1.96199 0.00001 -0.00002 0.00069 0.00067 1.96266 A17 2.19002 0.00001 -0.00026 -0.00015 -0.00041 2.18961 A18 2.07335 -0.00002 0.00024 -0.00041 -0.00017 2.07318 A19 1.68467 0.00001 -0.00019 -0.00001 -0.00021 1.68446 A20 1.46872 0.00001 -0.00035 0.00001 -0.00034 1.46838 A21 1.68466 -0.00001 -0.00027 0.00008 -0.00019 1.68447 A22 1.72929 0.00001 0.00017 0.00017 0.00033 1.72962 A23 2.65732 0.00002 0.00024 0.00033 0.00057 2.65789 A24 1.96225 0.00000 -0.00008 0.00041 0.00033 1.96258 A25 2.19019 0.00000 -0.00019 -0.00020 -0.00039 2.18979 A26 2.07350 -0.00001 0.00028 -0.00031 -0.00003 2.07347 A27 1.68534 -0.00001 -0.00005 -0.00013 -0.00017 1.68516 A28 1.46803 0.00003 -0.00055 0.00033 -0.00022 1.46781 A29 1.68430 -0.00002 -0.00028 -0.00003 -0.00030 1.68400 A30 1.72928 0.00002 0.00014 0.00015 0.00029 1.72957 A31 2.65698 0.00002 0.00017 0.00027 0.00044 2.65742 A32 1.96288 -0.00001 0.00000 0.00050 0.00050 1.96338 A33 2.18992 0.00001 -0.00014 -0.00022 -0.00037 2.18956 A34 2.07311 -0.00001 0.00038 -0.00039 -0.00001 2.07310 A35 1.96331 -0.00001 -0.00018 0.00041 0.00022 1.96354 A36 2.19001 0.00001 -0.00009 -0.00016 -0.00025 2.18976 A37 2.07266 0.00000 0.00044 -0.00025 0.00018 2.07284 A38 1.96288 0.00000 -0.00014 0.00056 0.00042 1.96330 A39 2.18961 0.00002 -0.00023 -0.00014 -0.00037 2.18924 A40 2.07304 -0.00002 0.00034 -0.00035 -0.00001 2.07303 A41 1.68449 0.00001 -0.00025 -0.00003 -0.00029 1.68420 A42 1.46826 0.00002 -0.00023 0.00007 -0.00016 1.46810 A43 1.68502 -0.00001 -0.00042 0.00009 -0.00034 1.68469 A44 1.72923 0.00002 0.00020 0.00014 0.00034 1.72957 A45 2.65693 0.00003 0.00017 0.00037 0.00055 2.65748 A46 1.96246 0.00000 -0.00026 0.00045 0.00019 1.96265 A47 2.19020 0.00001 -0.00016 -0.00023 -0.00039 2.18982 A48 2.07336 -0.00001 0.00040 -0.00021 0.00019 2.07355 A49 1.82662 0.00000 -0.00015 -0.00015 -0.00031 1.82632 A50 1.82601 0.00001 -0.00020 0.00000 -0.00020 1.82581 A51 1.82622 -0.00001 -0.00019 -0.00024 -0.00044 1.82579 A52 1.98715 -0.00001 0.00017 0.00012 0.00030 1.98745 A53 1.98662 0.00001 0.00013 0.00011 0.00024 1.98685 A54 1.98694 0.00000 0.00014 0.00008 0.00022 1.98716 A55 2.02247 0.00001 -0.00034 -0.00004 -0.00038 2.02210 A56 2.02292 -0.00001 -0.00013 0.00005 -0.00008 2.02284 A57 1.81485 0.00000 -0.00020 -0.00019 -0.00038 1.81446 A58 2.00633 0.00000 -0.00016 -0.00019 -0.00036 2.00597 A59 1.77072 0.00000 0.00054 0.00020 0.00074 1.77146 A60 1.77119 0.00001 0.00057 0.00025 0.00083 1.77202 A61 2.02224 0.00001 -0.00015 0.00009 -0.00006 2.02218 A62 2.02302 0.00000 -0.00035 0.00000 -0.00035 2.02267 A63 1.81488 0.00000 -0.00004 -0.00017 -0.00021 1.81467 A64 2.00677 -0.00002 -0.00009 -0.00031 -0.00040 2.00638 A65 1.77081 0.00001 0.00045 0.00029 0.00075 1.77156 A66 1.77063 0.00000 0.00044 0.00019 0.00062 1.77125 A67 2.02261 -0.00001 -0.00017 -0.00007 -0.00024 2.02238 A68 2.02232 0.00001 -0.00027 0.00010 -0.00017 2.02216 A69 1.81454 0.00000 -0.00007 -0.00021 -0.00028 1.81426 A70 2.00683 0.00000 -0.00030 -0.00017 -0.00047 2.00636 A71 1.77127 0.00001 0.00051 0.00025 0.00076 1.77203 A72 1.77089 0.00000 0.00062 0.00016 0.00079 1.77168 A73 1.61149 0.00000 0.00047 0.00026 0.00073 1.61223 A74 1.71370 0.00000 -0.00017 0.00021 0.00003 1.71373 A75 1.97386 -0.00002 -0.00006 -0.00066 -0.00073 1.97314 A76 1.62810 -0.00001 -0.00021 -0.00024 -0.00045 1.62765 A77 1.62978 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D459 0.46450 0.00004 0.00076 0.00143 0.00218 0.46668 D460 -3.09180 0.00002 0.00088 0.00072 0.00160 -3.09020 D461 3.09052 -0.00001 -0.00078 -0.00057 -0.00136 3.08916 D462 -0.46578 -0.00003 -0.00067 -0.00127 -0.00194 -0.46771 D463 1.36317 0.00001 -0.00021 -0.00027 -0.00048 1.36269 D464 -1.36227 0.00000 0.00012 0.00037 0.00049 -1.36178 D465 -0.46539 -0.00002 -0.00107 -0.00127 -0.00234 -0.46773 D466 3.09236 -0.00003 -0.00074 -0.00063 -0.00136 3.09099 D467 -3.09154 0.00003 0.00045 0.00066 0.00111 -3.09043 D468 0.46621 0.00002 0.00078 0.00131 0.00209 0.46829 D469 1.18583 0.00000 -0.00059 -0.00055 -0.00114 1.18469 D470 -0.45023 0.00000 -0.00083 -0.00021 -0.00105 -0.45128 D471 -1.54195 0.00001 -0.00049 0.00045 -0.00004 -1.54199 D472 3.10517 0.00000 -0.00073 0.00079 0.00006 3.10523 D473 -1.18682 0.00002 0.00021 0.00094 0.00115 -1.18567 D474 0.44974 0.00002 0.00054 0.00037 0.00091 0.45065 D475 1.54109 0.00001 0.00012 -0.00004 0.00008 1.54116 D476 -3.10553 0.00001 0.00045 -0.00062 -0.00016 -3.10569 D477 1.18608 -0.00002 -0.00048 -0.00042 -0.00090 1.18518 D478 -0.44990 -0.00002 -0.00065 -0.00016 -0.00081 -0.45071 D479 -1.54064 -0.00001 -0.00058 0.00025 -0.00033 -1.54097 D480 3.10656 -0.00001 -0.00075 0.00052 -0.00024 3.10632 D481 -1.18513 0.00001 0.00021 0.00035 0.00056 -1.18457 D482 0.45098 0.00001 0.00039 0.00016 0.00055 0.45153 D483 1.54140 0.00000 0.00029 -0.00035 -0.00006 1.54134 D484 -3.10567 0.00000 0.00046 -0.00053 -0.00007 -3.10574 D485 -1.18513 -0.00001 0.00077 0.00033 0.00110 -1.18403 D486 0.45173 -0.00001 0.00105 -0.00011 0.00094 0.45267 D487 1.54010 0.00000 0.00041 -0.00032 0.00010 1.54019 D488 -3.10623 0.00000 0.00070 -0.00076 -0.00006 -3.10629 D489 1.18518 -0.00001 -0.00026 -0.00074 -0.00100 1.18418 D490 -0.45201 -0.00001 -0.00070 -0.00024 -0.00094 -0.45296 D491 -1.53991 -0.00002 0.00009 -0.00010 -0.00001 -1.53993 D492 3.10607 -0.00002 -0.00036 0.00041 0.00005 3.10612 D493 0.71966 -0.00001 -0.00004 -0.00027 -0.00031 0.71935 D494 1.52356 -0.00001 -0.00016 -0.00017 -0.00034 1.52323 D495 -1.16143 -0.00002 0.00073 -0.00128 -0.00056 -1.16198 D496 2.31066 0.00000 -0.00006 -0.00041 -0.00047 2.31019 D497 3.11456 0.00000 -0.00018 -0.00031 -0.00049 3.11407 D498 0.42957 -0.00002 0.00071 -0.00142 -0.00071 0.42886 D499 -0.71980 0.00000 -0.00009 0.00037 0.00028 -0.71952 D500 -2.31191 0.00001 -0.00010 0.00065 0.00055 -2.31136 D501 1.16160 0.00002 -0.00082 0.00131 0.00049 1.16209 D502 -0.43052 0.00002 -0.00083 0.00159 0.00076 -0.42976 D503 -1.52308 0.00000 0.00010 0.00017 0.00027 -1.52281 D504 -3.11519 0.00000 0.00009 0.00046 0.00054 -3.11465 D505 -0.71953 0.00001 0.00002 -0.00009 -0.00007 -0.71960 D506 -1.52359 0.00001 0.00002 0.00005 0.00007 -1.52352 D507 1.16311 0.00000 -0.00040 0.00068 0.00028 1.16339 D508 -2.31131 0.00001 -0.00001 0.00028 0.00027 -2.31104 D509 -3.11537 0.00002 -0.00001 0.00042 0.00041 -3.11496 D510 -0.42867 0.00001 -0.00044 0.00105 0.00062 -0.42805 D511 0.71986 -0.00002 0.00001 -0.00048 -0.00047 0.71939 D512 2.31113 -0.00001 -0.00004 -0.00050 -0.00054 2.31059 D513 -1.16246 -0.00001 0.00052 -0.00114 -0.00062 -1.16308 D514 0.42880 -0.00001 0.00048 -0.00116 -0.00069 0.42811 D515 1.52426 -0.00002 0.00012 -0.00043 -0.00031 1.52395 D516 3.11552 -0.00001 0.00008 -0.00046 -0.00038 3.11514 D517 -0.71976 0.00001 -0.00010 0.00054 0.00044 -0.71933 D518 -1.52382 0.00001 -0.00023 0.00049 0.00026 -1.52356 D519 1.16161 0.00002 -0.00042 0.00119 0.00077 1.16239 D520 -2.31084 0.00000 0.00012 0.00054 0.00066 -2.31019 D521 -3.11489 0.00000 -0.00002 0.00050 0.00048 -3.11441 D522 -0.42946 0.00001 -0.00020 0.00119 0.00099 -0.42847 D523 0.71901 0.00000 -0.00019 -0.00008 -0.00026 0.71875 D524 2.31168 -0.00001 0.00001 -0.00042 -0.00041 2.31127 D525 -1.16262 -0.00001 0.00018 -0.00080 -0.00062 -1.16323 D526 0.43005 -0.00001 0.00037 -0.00114 -0.00076 0.42929 D527 1.52265 -0.00001 0.00000 -0.00020 -0.00019 1.52245 D528 3.11531 -0.00001 0.00019 -0.00054 -0.00034 3.11497 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005246 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-2.026441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.505157 0.001992 0.001181 2 34 0 6.264786 2.269181 1.417482 3 34 0 6.266533 0.095696 -2.669134 4 34 0 6.265629 -2.357574 1.255573 5 48 0 4.917968 -1.988599 3.551469 6 34 0 6.183021 -0.182269 5.247529 7 48 0 4.375773 -0.249193 7.155925 8 48 0 4.919488 -4.054489 -0.335942 9 34 0 6.187300 -4.450089 -2.780614 10 48 0 4.381884 -6.069534 -3.796325 11 48 0 4.920599 -2.079208 -3.495769 12 48 0 4.917204 1.736736 3.681407 13 48 0 4.919496 2.321521 -3.342892 14 34 0 6.183910 4.637873 -2.462882 15 48 0 4.376669 6.323092 -3.361466 16 48 0 4.916690 4.071159 -0.051946 17 34 0 2.476491 0.000390 0.000649 18 48 0 1.773222 -2.380912 1.265503 19 48 0 1.771956 2.287309 1.429492 20 48 0 1.774049 0.094271 -2.694259 21 34 0 2.302065 -2.148315 -4.136486 22 48 0 1.630047 -4.481383 -2.799995 23 34 0 1.972115 -6.771379 -4.229719 24 34 0 2.299210 -2.508646 3.928879 25 48 0 1.626685 -0.184670 5.280105 26 34 0 1.965616 -0.279232 7.978814 27 34 0 2.300999 -4.660604 -0.117332 28 34 0 2.297914 2.228570 4.095858 29 34 0 2.297517 4.658290 0.208839 30 48 0 1.626795 4.665545 -2.479915 31 34 0 1.966171 7.049552 -3.747433 32 34 0 2.300772 2.432651 -3.976039 33 48 0 -2.078324 0.000032 -0.000416 34 34 0 -1.306096 -2.349817 1.248765 35 48 0 -2.523298 -2.102443 3.657046 36 34 0 -1.317117 -0.180752 5.194695 37 48 0 -2.721814 -0.261821 7.464754 38 34 0 -1.306981 2.256986 1.410153 39 48 0 -2.525866 1.841595 3.794127 40 34 0 -1.306039 0.092795 -2.659280 41 48 0 -2.524174 -2.116610 -3.647352 42 34 0 -1.314330 -4.408515 -2.756028 43 48 0 -2.717952 -6.335007 -3.960411 44 48 0 -2.522826 -4.207045 -0.304205 45 48 0 -2.526450 4.216408 -0.009431 46 34 0 -1.316969 4.589848 -2.440952 47 48 0 -2.722161 6.594049 -3.508698 48 48 0 -2.524790 2.365169 -3.492182 49 34 0 -5.027107 -0.001807 -0.000128 50 48 0 -5.449604 -2.417864 1.283938 51 48 0 -5.452433 2.319235 1.448553 52 48 0 -5.452710 0.094114 -2.733949 53 34 0 -5.164572 -4.689333 -0.126323 54 48 0 -5.544487 -4.601694 -2.874522 55 34 0 -5.196971 -6.848882 -4.277792 56 34 0 -5.166000 -2.169270 -4.156830 57 34 0 -5.165606 -2.517800 3.955447 58 48 0 -5.545256 -0.190393 5.418749 59 34 0 -5.201079 -0.281734 8.066789 60 34 0 -5.168278 2.233446 4.120853 61 34 0 -5.168476 4.683364 0.199952 62 48 0 -5.547001 4.787856 -2.547525 63 34 0 -5.201365 7.127403 -3.790758 64 34 0 -5.167114 2.451080 -3.995557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033018 0.0028433 0.0028431 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.1818890278 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44508 LenP2D= 88176. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. DSYEVD returned Info= 651405 IAlg= 4 N= 832 NDim= 832 NE2= 247973 trying DSYEV. SCF Done: E(RB3LYP) = -1836.11375987 A.U. after 12 cycles Convg = 0.8095D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44508 LenP2D= 88176. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000053461 0.000069461 0.000021890 2 34 -0.000051632 -0.000019824 -0.000036674 3 34 -0.000014855 -0.000018524 -0.000030478 4 34 -0.000000936 -0.000026054 -0.000001849 5 48 0.000022697 -0.000046552 0.000023895 6 34 0.000024684 0.000001124 -0.000024481 7 48 -0.000018914 0.000022728 -0.000014477 8 48 0.000022742 -0.000027159 -0.000010368 9 34 -0.000008242 0.000064890 -0.000029901 10 48 -0.000074703 -0.000022604 0.000068369 11 48 0.000071155 -0.000012703 0.000057461 12 48 0.000030415 0.000003344 0.000042541 13 48 0.000011686 -0.000061656 -0.000023415 14 34 -0.000010847 0.000080306 -0.000006050 15 48 -0.000066441 -0.000040324 -0.000009416 16 48 0.000019847 -0.000014331 0.000022201 17 34 0.000004485 -0.000052620 0.000041555 18 48 0.000074728 -0.000022702 -0.000006374 19 48 0.000011399 -0.000056347 -0.000013811 20 48 0.000026650 -0.000050778 0.000008812 21 34 0.000022330 -0.000014985 -0.000051438 22 48 0.000015794 0.000033988 -0.000034112 23 34 0.000052455 0.000039334 0.000008233 24 34 -0.000075120 -0.000021448 0.000017737 25 48 -0.000061547 0.000028915 0.000004319 26 34 0.000031449 0.000018823 -0.000025428 27 34 -0.000034609 0.000005506 -0.000021164 28 34 0.000041926 -0.000008276 0.000019688 29 34 0.000013174 0.000036815 0.000046683 30 48 0.000007722 0.000017532 0.000012816 31 34 0.000011705 0.000004932 -0.000026822 32 34 0.000024010 0.000021535 -0.000005933 33 48 -0.000029881 -0.000139057 0.000047792 34 34 -0.000047248 0.000058661 -0.000015989 35 48 -0.000000186 0.000008024 0.000049528 36 34 -0.000005995 -0.000001019 -0.000025941 37 48 0.000019628 -0.000012603 0.000011155 38 34 -0.000062476 0.000124683 0.000007972 39 48 -0.000011190 -0.000023514 -0.000038337 40 34 0.000073890 0.000087289 -0.000066231 41 48 -0.000026741 -0.000047878 -0.000005432 42 34 0.000008194 -0.000019662 0.000043604 43 48 -0.000041741 0.000012688 -0.000002395 44 48 0.000048655 0.000021347 -0.000051610 45 48 0.000120003 -0.000025716 0.000003195 46 34 -0.000069172 -0.000014549 -0.000048214 47 48 0.000002882 0.000039833 0.000035824 48 48 -0.000032865 -0.000019913 0.000044048 49 34 0.000047685 0.000020972 0.000031373 50 48 0.000033390 0.000092786 -0.000016911 51 48 -0.000040905 0.000012475 -0.000067322 52 48 -0.000051814 -0.000021691 0.000016927 53 34 0.000002042 -0.000001887 0.000056848 54 48 -0.000013888 -0.000029795 -0.000009742 55 34 0.000044207 0.000002312 -0.000023109 56 34 0.000023522 0.000036172 0.000010667 57 34 0.000003067 -0.000016078 -0.000005940 58 48 -0.000015775 -0.000011911 -0.000008736 59 34 -0.000044922 -0.000014732 0.000021172 60 34 0.000034191 -0.000002427 0.000014727 61 34 -0.000059787 -0.000026940 -0.000001168 62 48 -0.000002987 -0.000020942 0.000012059 63 34 0.000022860 -0.000016792 -0.000007477 64 34 0.000003613 0.000017519 -0.000036345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139057 RMS 0.000037894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000054888 RMS 0.000013380 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= 7.20D-05 DEPred=-2.03D-06 R=-3.55D+01 Trust test=-3.55D+01 RLast= 1.85D-02 DXMaxT set to 4.71D-01 ITU= -1 1 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00261 0.00470 0.00798 0.00934 0.00948 Eigenvalues --- 0.01014 0.01344 0.01345 0.01385 0.01400 Eigenvalues --- 0.01481 0.01488 0.01503 0.01540 0.01584 Eigenvalues --- 0.01608 0.01827 0.01918 0.01967 0.02091 Eigenvalues --- 0.02105 0.02112 0.02192 0.02287 0.02801 Eigenvalues --- 0.02958 0.02972 0.03032 0.03046 0.03064 Eigenvalues --- 0.03143 0.03253 0.03282 0.03340 0.03398 Eigenvalues --- 0.03601 0.03685 0.03689 0.03813 0.03820 Eigenvalues --- 0.03883 0.03912 0.03987 0.04005 0.04042 Eigenvalues --- 0.04095 0.04188 0.04197 0.04241 0.04635 Eigenvalues --- 0.04655 0.04710 0.04772 0.04843 0.04920 Eigenvalues --- 0.05059 0.05147 0.05182 0.05218 0.05385 Eigenvalues --- 0.05410 0.05413 0.05488 0.05590 0.05616 Eigenvalues --- 0.05767 0.05935 0.05957 0.06003 0.06030 Eigenvalues --- 0.06065 0.06131 0.06154 0.06177 0.06220 Eigenvalues --- 0.06271 0.06356 0.06375 0.06384 0.06403 Eigenvalues --- 0.06429 0.06440 0.06453 0.06495 0.06531 Eigenvalues --- 0.06545 0.06570 0.06602 0.06617 0.06654 Eigenvalues --- 0.06661 0.06673 0.06726 0.06753 0.06814 Eigenvalues --- 0.06821 0.06889 0.06900 0.06946 0.06976 Eigenvalues --- 0.07001 0.07119 0.07147 0.07164 0.07196 Eigenvalues --- 0.07240 0.07264 0.07278 0.07301 0.07313 Eigenvalues --- 0.07320 0.07345 0.07370 0.07381 0.07451 Eigenvalues --- 0.07505 0.07528 0.07540 0.07593 0.07647 Eigenvalues --- 0.07685 0.07750 0.07768 0.07786 0.07803 Eigenvalues --- 0.07849 0.07934 0.07971 0.07995 0.08028 Eigenvalues --- 0.08124 0.08242 0.08352 0.08403 0.08430 Eigenvalues --- 0.08575 0.08588 0.08664 0.08802 0.08826 Eigenvalues --- 0.08840 0.08902 0.08917 0.09006 0.09116 Eigenvalues --- 0.09231 0.09239 0.09262 0.09299 0.09366 Eigenvalues --- 0.09551 0.09620 0.09846 0.09966 0.10208 Eigenvalues --- 0.10271 0.10410 0.10450 0.10475 0.10619 Eigenvalues --- 0.10755 0.10890 0.10968 0.11209 0.11280 Eigenvalues --- 0.11344 0.11709 0.11981 0.12143 0.12154 Eigenvalues --- 0.12702 0.12713 0.12957 0.13411 0.13448 Eigenvalues --- 0.13725 0.13882 0.13929 0.14009 0.14490 Eigenvalues --- 0.14590 0.15280 0.16191 0.16325 0.16404 Eigenvalues --- 0.17081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.98330356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18487 0.37864 -1.52552 1.27738 -0.31536 Iteration 1 RMS(Cart)= 0.00046737 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25163 0.00000 -0.00040 0.00001 -0.00039 5.25125 R2 5.25026 0.00003 0.00044 0.00036 0.00079 5.25106 R3 5.25037 0.00001 0.00039 -0.00019 0.00020 5.25057 R4 5.72335 -0.00004 -0.00133 -0.00031 -0.00163 5.72172 R5 5.07940 -0.00003 -0.00063 0.00009 -0.00054 5.07886 R6 5.07901 0.00002 0.00002 -0.00001 0.00001 5.07901 R7 5.07949 -0.00004 -0.00081 -0.00009 -0.00090 5.07859 R8 5.07867 -0.00001 0.00004 -0.00050 -0.00045 5.07822 R9 5.07893 0.00000 -0.00020 -0.00010 -0.00031 5.07862 R10 5.07930 0.00002 -0.00045 0.00003 -0.00042 5.07888 R11 5.25732 -0.00001 -0.00041 -0.00008 -0.00049 5.25682 R12 5.09553 0.00003 0.00046 -0.00001 0.00045 5.09598 R13 4.96844 0.00002 -0.00008 -0.00001 -0.00009 4.96834 R14 5.25657 0.00001 0.00020 -0.00005 0.00014 5.25671 R15 6.29036 -0.00002 -0.00071 -0.00030 -0.00101 6.28935 R16 4.81302 0.00000 -0.00015 0.00009 -0.00005 4.81296 R17 5.25747 -0.00003 -0.00002 -0.00019 -0.00021 5.25726 R18 5.09584 0.00002 0.00029 0.00002 0.00031 5.09615 R19 4.96887 -0.00004 -0.00030 -0.00017 -0.00047 4.96840 R20 5.25638 0.00000 0.00010 -0.00001 0.00009 5.25646 R21 6.29239 -0.00004 -0.00097 -0.00069 -0.00166 6.29073 R22 4.81320 0.00001 -0.00014 0.00011 -0.00003 4.81317 R23 5.09596 0.00002 0.00017 -0.00004 0.00014 5.09610 R24 5.09678 0.00000 -0.00001 -0.00001 -0.00002 5.09676 R25 5.25692 -0.00001 -0.00025 0.00007 -0.00018 5.25674 R26 5.09559 0.00003 0.00030 0.00015 0.00045 5.09603 R27 4.96877 -0.00005 -0.00058 -0.00012 -0.00071 4.96806 R28 5.25725 -0.00002 -0.00021 -0.00002 -0.00023 5.25702 R29 6.29208 -0.00004 -0.00089 -0.00090 -0.00180 6.29028 R30 4.81313 0.00001 0.00009 -0.00015 -0.00005 4.81308 R31 5.09624 0.00001 0.00000 0.00023 0.00022 5.09646 R32 5.26588 0.00000 0.00041 0.00000 0.00041 5.26628 R33 5.26687 0.00000 0.00039 0.00047 0.00086 5.26773 R34 5.26578 0.00003 0.00091 0.00043 0.00134 5.26712 R35 5.13594 0.00005 0.00093 0.00020 0.00114 5.13707 R36 5.13636 0.00001 0.00093 -0.00016 0.00077 5.13714 R37 5.81945 0.00005 -0.00056 -0.00025 -0.00081 5.81864 R38 5.13699 -0.00001 0.00023 -0.00026 -0.00002 5.13697 R39 5.13636 0.00002 0.00008 0.00065 0.00073 5.13708 R40 5.81874 0.00005 -0.00027 -0.00098 -0.00125 5.81750 R41 5.13645 0.00002 0.00085 0.00020 0.00105 5.13750 R42 5.13659 -0.00001 0.00022 -0.00015 0.00007 5.13665 R43 5.82090 0.00005 -0.00042 -0.00073 -0.00115 5.81975 R44 5.23731 0.00001 0.00001 -0.00004 -0.00003 5.23728 R45 5.14242 -0.00002 -0.00037 0.00018 -0.00019 5.14223 R46 5.23661 0.00003 0.00061 0.00034 0.00096 5.23757 R47 5.56639 -0.00002 -0.00029 -0.00001 -0.00030 5.56609 R48 5.23661 0.00000 0.00019 0.00012 0.00031 5.23692 R49 5.14299 -0.00004 -0.00030 0.00010 -0.00021 5.14278 R50 5.23584 0.00004 0.00076 0.00036 0.00112 5.23696 R51 5.56532 -0.00003 -0.00024 -0.00013 -0.00037 5.56496 R52 5.23673 0.00001 0.00031 -0.00005 0.00026 5.23699 R53 5.14244 -0.00001 0.00004 0.00005 0.00009 5.14253 R54 5.23643 0.00002 0.00049 0.00016 0.00065 5.23708 R55 5.56523 0.00000 -0.00007 -0.00022 -0.00029 5.56495 R56 5.23648 -0.00003 -0.00034 -0.00017 -0.00051 5.23597 R57 5.23646 -0.00002 0.00033 0.00010 0.00043 5.23689 R58 5.23512 0.00005 0.00061 0.00050 0.00111 5.23622 R59 5.57239 0.00004 0.00019 0.00040 0.00058 5.57298 R60 5.12063 0.00001 -0.00039 0.00005 -0.00034 5.12029 R61 5.12023 0.00002 0.00014 0.00021 0.00035 5.12058 R62 5.17941 -0.00002 -0.00040 -0.00038 -0.00078 5.17863 R63 5.08591 0.00000 -0.00019 0.00011 -0.00008 5.08584 R64 5.04699 -0.00001 0.00011 -0.00011 0.00001 5.04699 R65 5.17956 -0.00002 -0.00069 -0.00025 -0.00093 5.17863 R66 6.59053 -0.00001 0.00019 0.00041 0.00060 6.59113 R67 4.82143 0.00001 -0.00007 0.00006 -0.00002 4.82142 R68 5.12027 -0.00001 0.00014 -0.00009 0.00005 5.12032 R69 5.12031 -0.00001 0.00013 -0.00010 0.00003 5.12034 R70 5.08566 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-1.16198 -0.00002 -0.00032 -0.00031 -0.00064 -1.16262 D496 2.31019 0.00000 0.00019 0.00005 0.00024 2.31043 D497 3.11407 0.00000 0.00024 -0.00018 0.00006 3.11414 D498 0.42886 0.00000 -0.00011 -0.00018 -0.00030 0.42857 D499 -0.71952 0.00000 0.00008 0.00038 0.00045 -0.71906 D500 -2.31136 0.00000 0.00015 0.00048 0.00063 -2.31073 D501 1.16209 0.00001 0.00032 0.00035 0.00067 1.16276 D502 -0.42976 0.00001 0.00039 0.00045 0.00084 -0.42891 D503 -1.52281 0.00000 -0.00009 0.00017 0.00008 -1.52272 D504 -3.11465 0.00000 -0.00002 0.00028 0.00026 -3.11439 D505 -0.71960 0.00002 -0.00013 0.00024 0.00011 -0.71949 D506 -1.52352 0.00001 -0.00009 0.00030 0.00020 -1.52331 D507 1.16339 0.00001 -0.00007 0.00025 0.00018 1.16357 D508 -2.31104 0.00001 -0.00011 0.00008 -0.00003 -2.31107 D509 -3.11496 0.00001 -0.00008 0.00014 0.00006 -3.11490 D510 -0.42805 0.00001 -0.00005 0.00009 0.00003 -0.42802 D511 0.71939 0.00000 -0.00014 -0.00013 -0.00027 0.71913 D512 2.31059 -0.00001 0.00005 -0.00022 -0.00018 2.31041 D513 -1.16308 -0.00001 -0.00021 -0.00017 -0.00039 -1.16347 D514 0.42811 -0.00001 -0.00003 -0.00027 -0.00029 0.42782 D515 1.52395 0.00000 -0.00018 -0.00017 -0.00035 1.52360 D516 3.11514 -0.00001 0.00000 -0.00027 -0.00026 3.11488 D517 -0.71933 0.00001 0.00012 0.00027 0.00039 -0.71894 D518 -1.52356 0.00001 0.00020 0.00017 0.00037 -1.52318 D519 1.16239 0.00002 0.00026 0.00057 0.00083 1.16322 D520 -2.31019 -0.00001 -0.00006 0.00003 -0.00002 -2.31021 D521 -3.11441 -0.00001 0.00002 -0.00007 -0.00004 -3.11446 D522 -0.42847 0.00000 0.00009 0.00033 0.00042 -0.42805 D523 0.71875 0.00001 0.00002 0.00006 0.00008 0.71882 D524 2.31127 0.00001 -0.00005 -0.00030 -0.00035 2.31092 D525 -1.16323 -0.00001 -0.00007 -0.00025 -0.00032 -1.16355 D526 0.42929 -0.00001 -0.00014 -0.00060 -0.00074 0.42855 D527 1.52245 0.00001 0.00002 0.00016 0.00017 1.52262 D528 3.11497 0.00001 -0.00005 -0.00020 -0.00025 3.11472 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004224 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-9.850347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.504243 -0.002602 0.000026 2 34 0 6.264296 -2.675447 0.013108 3 34 0 6.266632 1.344227 2.307883 4 34 0 6.265962 1.322621 -2.320218 5 48 0 4.918635 -0.215467 -4.064236 6 34 0 6.182677 -2.648567 -4.533894 7 48 0 4.374950 -3.610117 -6.183105 8 48 0 4.920216 3.607242 -1.881096 9 34 0 6.187238 5.247076 -0.024955 10 48 0 4.381556 7.158085 -0.032630 11 48 0 4.921391 3.624574 1.846520 12 48 0 4.917168 -3.435210 -2.184912 13 48 0 4.919726 -0.177657 4.066057 14 34 0 6.182936 -2.606566 4.558828 15 48 0 4.375280 -3.551270 6.217588 16 48 0 4.916484 -3.415176 2.217632 17 34 0 2.476441 -0.000835 -0.000398 18 48 0 1.773194 1.337445 -2.341485 19 48 0 1.771394 -2.697730 0.012576 20 48 0 1.773934 1.359168 2.328892 21 34 0 2.302856 4.025774 2.351218 22 48 0 1.630310 5.283989 -0.024808 23 34 0 1.972018 7.983572 -0.036936 24 34 0 2.299885 0.023063 -4.662006 25 48 0 1.626300 -2.663259 -4.562866 26 34 0 1.964905 -4.024567 -6.894911 27 34 0 2.301637 4.003610 -2.389494 28 34 0 2.297844 -4.072160 -2.272881 29 34 0 2.297217 -4.050931 2.310882 30 48 0 1.626215 -2.620574 4.587705 31 34 0 1.965024 -3.959139 6.932694 32 34 0 2.300861 0.066395 4.661206 33 48 0 -2.076429 0.000418 0.000096 34 34 0 -1.305698 1.320320 -2.310949 35 48 0 -2.523704 -0.175175 -4.213994 36 34 0 -1.317302 -2.620373 -4.488705 37 48 0 -2.721165 -3.763930 -6.451961 38 34 0 -1.306884 -2.661806 0.012608 39 48 0 -2.526036 -3.582388 -2.225224 40 34 0 -1.305549 1.342050 2.298704 41 48 0 -2.523993 3.737361 1.953865 42 34 0 -1.313907 5.198921 -0.023376 43 48 0 -2.717033 7.471136 -0.034546 44 48 0 -2.522931 3.719656 -1.988482 45 48 0 -2.526334 -3.560414 2.259203 46 34 0 -1.317386 -2.577294 4.513930 47 48 0 -2.722332 -3.702286 6.487023 48 48 0 -2.525239 -0.135350 4.214793 49 34 0 -5.025521 0.001841 -0.000931 50 48 0 -5.450654 1.358902 -2.375717 51 48 0 -5.452926 -2.733440 0.012996 52 48 0 -5.452324 1.380223 2.361245 53 34 0 -5.164829 4.032286 -2.396070 54 48 0 -5.543848 5.426227 -0.025897 55 34 0 -5.195956 8.075477 -0.038117 56 34 0 -5.165936 4.053601 2.356641 57 34 0 -5.165854 0.017398 -4.688438 58 48 0 -5.545250 -2.732064 -4.684174 59 34 0 -5.200277 -4.068891 -6.972119 60 34 0 -5.168549 -4.088119 -2.292024 61 34 0 -5.168953 -4.066009 2.330698 62 48 0 -5.546936 -2.687830 4.709891 63 34 0 -5.201460 -4.002244 7.010264 64 34 0 -5.167464 0.061204 4.686380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033019 0.0028434 0.0028432 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.3104929997 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44509 LenP2D= 88182. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11374394 A.U. after 17 cycles Convg = 0.4811D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44509 LenP2D= 88182. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000010928 0.000060099 -0.000032923 2 34 -0.000006717 0.000005068 -0.000042120 3 34 -0.000013920 -0.000071626 -0.000004205 4 34 0.000028382 -0.000039717 -0.000018151 5 48 -0.000003548 0.000004893 0.000029399 6 34 -0.000029764 0.000033392 -0.000007768 7 48 0.000025323 -0.000035283 -0.000027406 8 48 0.000006650 -0.000030071 -0.000014386 9 34 -0.000006521 -0.000013812 0.000031766 10 48 -0.000024482 0.000036670 -0.000005765 11 48 0.000027512 -0.000003652 -0.000012050 12 48 0.000031106 0.000015948 0.000040063 13 48 0.000001019 0.000020311 0.000030577 14 34 -0.000009979 0.000031049 -0.000012415 15 48 -0.000003919 -0.000014179 -0.000024510 16 48 -0.000025447 -0.000029904 0.000034152 17 34 0.000037592 -0.000013013 -0.000013767 18 48 0.000011853 -0.000058534 0.000051171 19 48 0.000034534 -0.000084187 0.000037835 20 48 0.000011093 -0.000071031 0.000033169 21 34 -0.000019771 0.000025633 0.000016762 22 48 -0.000010448 0.000018507 0.000016351 23 34 -0.000008321 0.000018595 0.000014735 24 34 -0.000040514 0.000033355 -0.000033843 25 48 -0.000021869 0.000028723 0.000029062 26 34 0.000008876 0.000032871 0.000013720 27 34 0.000018027 0.000016355 -0.000006398 28 34 0.000026373 -0.000050408 -0.000006521 29 34 0.000018303 -0.000048358 -0.000014815 30 48 0.000001570 0.000016861 0.000021256 31 34 -0.000020825 0.000011349 0.000018865 32 34 0.000013129 0.000064579 -0.000032658 33 48 0.000044358 -0.000119231 0.000018019 34 34 -0.000023707 0.000053137 -0.000076641 35 48 -0.000003665 0.000041976 0.000049084 36 34 0.000009781 -0.000034890 -0.000013896 37 48 -0.000004571 -0.000018663 0.000016457 38 34 -0.000033767 0.000107437 0.000000792 39 48 -0.000021056 0.000006956 -0.000033998 40 34 -0.000018657 0.000073119 -0.000052643 41 48 0.000031274 0.000004773 -0.000008560 42 34 -0.000016253 -0.000032527 0.000013203 43 48 -0.000011424 0.000029079 0.000001627 44 48 -0.000021227 -0.000013899 -0.000013137 45 48 0.000027545 0.000023257 -0.000021658 46 34 -0.000024731 -0.000004645 -0.000032379 47 48 0.000014013 -0.000003845 0.000013979 48 48 -0.000005456 -0.000001942 0.000070838 49 34 0.000014838 0.000028665 0.000040195 50 48 -0.000005657 0.000043111 0.000016545 51 48 -0.000022429 -0.000004160 -0.000055445 52 48 -0.000065687 0.000003178 -0.000003849 53 34 0.000022523 -0.000010297 0.000012199 54 48 0.000005640 -0.000049706 -0.000001304 55 34 0.000007209 -0.000010948 -0.000025591 56 34 0.000004418 0.000004692 -0.000006004 57 34 0.000020391 -0.000013509 -0.000031574 58 48 -0.000025011 0.000007959 0.000000821 59 34 0.000006298 0.000003180 0.000002800 60 34 0.000026016 0.000002805 0.000013472 61 34 -0.000012318 -0.000030163 0.000018882 62 48 -0.000015158 0.000002122 0.000007508 63 34 0.000017765 0.000004506 0.000015567 64 34 0.000034330 -0.000002005 -0.000044492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119231 RMS 0.000030290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099385 RMS 0.000010741 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= 1.59D-05 DEPred=-9.85D-07 R=-1.62D+01 Trust test=-1.62D+01 RLast= 1.55D-02 DXMaxT set to 2.35D-01 ITU= -1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.00437 0.00763 0.00913 0.00969 Eigenvalues --- 0.00985 0.01301 0.01354 0.01371 0.01404 Eigenvalues --- 0.01481 0.01495 0.01502 0.01533 0.01556 Eigenvalues --- 0.01587 0.01785 0.01859 0.01962 0.02087 Eigenvalues --- 0.02104 0.02163 0.02197 0.02256 0.02574 Eigenvalues --- 0.02955 0.02978 0.02986 0.03032 0.03069 Eigenvalues --- 0.03121 0.03153 0.03268 0.03288 0.03405 Eigenvalues --- 0.03527 0.03684 0.03690 0.03752 0.03813 Eigenvalues --- 0.03820 0.03905 0.03925 0.04003 0.04024 Eigenvalues --- 0.04104 0.04188 0.04194 0.04230 0.04634 Eigenvalues --- 0.04696 0.04723 0.04733 0.04838 0.04994 Eigenvalues --- 0.05141 0.05181 0.05195 0.05389 0.05410 Eigenvalues --- 0.05415 0.05453 0.05500 0.05591 0.05639 Eigenvalues --- 0.05760 0.05860 0.05969 0.05987 0.06030 Eigenvalues --- 0.06087 0.06111 0.06157 0.06192 0.06195 Eigenvalues --- 0.06281 0.06359 0.06378 0.06385 0.06397 Eigenvalues --- 0.06416 0.06438 0.06446 0.06486 0.06537 Eigenvalues --- 0.06544 0.06555 0.06603 0.06612 0.06647 Eigenvalues --- 0.06659 0.06673 0.06719 0.06777 0.06833 Eigenvalues --- 0.06867 0.06884 0.06913 0.06960 0.06986 Eigenvalues --- 0.07001 0.07025 0.07146 0.07185 0.07194 Eigenvalues --- 0.07234 0.07268 0.07283 0.07310 0.07320 Eigenvalues --- 0.07332 0.07364 0.07371 0.07410 0.07456 Eigenvalues --- 0.07502 0.07530 0.07534 0.07642 0.07648 Eigenvalues --- 0.07706 0.07729 0.07753 0.07787 0.07825 Eigenvalues --- 0.07925 0.07954 0.07984 0.08024 0.08075 Eigenvalues --- 0.08120 0.08230 0.08325 0.08390 0.08493 Eigenvalues --- 0.08554 0.08589 0.08722 0.08758 0.08827 Eigenvalues --- 0.08878 0.08908 0.08916 0.09023 0.09116 Eigenvalues --- 0.09212 0.09238 0.09273 0.09363 0.09508 Eigenvalues --- 0.09584 0.09784 0.09945 0.10093 0.10212 Eigenvalues --- 0.10294 0.10403 0.10449 0.10598 0.10673 Eigenvalues --- 0.10819 0.10939 0.10980 0.11199 0.11291 Eigenvalues --- 0.11341 0.11699 0.12080 0.12122 0.12637 Eigenvalues --- 0.12700 0.12828 0.13342 0.13428 0.13660 Eigenvalues --- 0.13711 0.13885 0.13911 0.14118 0.14475 Eigenvalues --- 0.14607 0.15267 0.16233 0.16346 0.16414 Eigenvalues --- 0.18508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.49247892D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24509 0.09519 -0.41234 -0.13530 0.20736 Iteration 1 RMS(Cart)= 0.00086215 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25125 0.00000 -0.00022 -0.00033 -0.00054 5.25070 R2 5.25106 0.00000 0.00054 -0.00013 0.00041 5.25146 R3 5.25057 0.00001 0.00031 -0.00025 0.00007 5.25064 R4 5.72172 -0.00003 -0.00092 -0.00098 -0.00190 5.71982 R5 5.07886 -0.00002 -0.00032 0.00003 -0.00028 5.07858 R6 5.07901 -0.00002 -0.00010 0.00003 -0.00007 5.07894 R7 5.07859 0.00000 -0.00062 -0.00022 -0.00084 5.07774 R8 5.07822 0.00006 -0.00022 0.00044 0.00022 5.07844 R9 5.07862 0.00004 -0.00018 0.00050 0.00032 5.07894 R10 5.07888 -0.00001 -0.00041 -0.00015 -0.00056 5.07832 R11 5.25682 -0.00001 -0.00028 -0.00052 -0.00080 5.25602 R12 5.09598 0.00002 0.00028 0.00038 0.00066 5.09664 R13 4.96834 -0.00002 -0.00020 0.00000 -0.00020 4.96814 R14 5.25671 0.00000 0.00014 -0.00001 0.00013 5.25684 R15 6.28935 -0.00001 -0.00055 -0.00055 -0.00110 6.28825 R16 4.81296 0.00002 -0.00006 0.00025 0.00019 4.81315 R17 5.25726 -0.00001 0.00003 -0.00033 -0.00030 5.25697 R18 5.09615 0.00001 0.00015 0.00020 0.00035 5.09649 R19 4.96840 0.00002 -0.00026 0.00030 0.00004 4.96844 R20 5.25646 0.00001 0.00012 -0.00010 0.00002 5.25649 R21 6.29073 -0.00003 -0.00094 -0.00092 -0.00186 6.28887 R22 4.81317 0.00000 -0.00009 0.00004 -0.00005 4.81313 R23 5.09610 0.00002 0.00007 0.00028 0.00035 5.09645 R24 5.09676 -0.00002 -0.00002 -0.00014 -0.00016 5.09660 R25 5.25674 -0.00001 -0.00013 -0.00039 -0.00052 5.25622 R26 5.09603 0.00002 0.00026 0.00047 0.00072 5.09676 R27 4.96806 -0.00001 -0.00041 -0.00001 -0.00043 4.96764 R28 5.25702 -0.00001 -0.00005 -0.00014 -0.00019 5.25683 R29 6.29028 -0.00002 -0.00093 -0.00093 -0.00186 6.28842 R30 4.81308 0.00001 -0.00004 0.00012 0.00008 4.81316 R31 5.09646 -0.00001 0.00005 0.00005 0.00010 5.09656 R32 5.26628 0.00000 0.00035 -0.00017 0.00017 5.26646 R33 5.26773 0.00000 0.00049 0.00015 0.00064 5.26837 R34 5.26712 -0.00002 0.00083 -0.00006 0.00077 5.26789 R35 5.13707 -0.00001 0.00058 0.00007 0.00065 5.13772 R36 5.13714 -0.00001 0.00060 0.00022 0.00081 5.13795 R37 5.81864 0.00004 -0.00057 0.00100 0.00043 5.81907 R38 5.13697 -0.00001 0.00002 -0.00032 -0.00030 5.13667 R39 5.13708 -0.00002 0.00027 -0.00015 0.00012 5.13720 R40 5.81750 0.00010 -0.00050 0.00148 0.00098 5.81848 R41 5.13750 -0.00003 0.00070 0.00001 0.00071 5.13821 R42 5.13665 0.00000 0.00013 0.00007 0.00021 5.13686 R43 5.81975 0.00004 -0.00076 0.00069 -0.00007 5.81968 R44 5.23728 0.00000 0.00001 -0.00010 -0.00009 5.23719 R45 5.14223 -0.00002 -0.00025 0.00020 -0.00005 5.14218 R46 5.23757 -0.00002 0.00052 -0.00007 0.00045 5.23802 R47 5.56609 -0.00005 -0.00008 -0.00135 -0.00144 5.56465 R48 5.23692 0.00001 0.00023 0.00023 0.00046 5.23738 R49 5.14278 -0.00001 -0.00018 0.00030 0.00012 5.14290 R50 5.23696 0.00001 0.00065 0.00023 0.00088 5.23784 R51 5.56496 -0.00001 0.00003 -0.00087 -0.00085 5.56411 R52 5.23699 0.00000 0.00019 -0.00014 0.00005 5.23704 R53 5.14253 -0.00001 -0.00004 0.00036 0.00032 5.14285 R54 5.23708 0.00001 0.00044 0.00023 0.00067 5.23776 R55 5.56495 0.00000 0.00004 -0.00081 -0.00077 5.56418 R56 5.23597 -0.00001 -0.00025 -0.00011 -0.00036 5.23561 R57 5.23689 0.00000 0.00029 0.00054 0.00082 5.23772 R58 5.23622 -0.00001 0.00043 0.00033 0.00076 5.23698 R59 5.57298 0.00004 0.00016 0.00063 0.00079 5.57376 R60 5.12029 0.00002 -0.00026 -0.00014 -0.00040 5.11990 R61 5.12058 -0.00001 0.00022 -0.00039 -0.00017 5.12042 R62 5.17863 0.00000 -0.00042 -0.00033 -0.00076 5.17787 R63 5.08584 -0.00001 -0.00003 -0.00028 -0.00032 5.08552 R64 5.04699 0.00001 0.00007 0.00003 0.00010 5.04709 R65 5.17863 -0.00001 -0.00057 -0.00058 -0.00115 5.17748 R66 6.59113 0.00002 0.00015 0.00229 0.00245 6.59358 R67 4.82142 0.00000 -0.00008 0.00020 0.00012 4.82154 R68 5.12032 0.00000 0.00013 -0.00035 -0.00022 5.12010 R69 5.12034 0.00000 0.00012 -0.00038 -0.00026 5.12008 R70 5.08582 -0.00001 0.00028 -0.00017 0.00011 5.08593 R71 5.12009 0.00000 -0.00001 -0.00040 -0.00041 5.11968 R72 5.12034 0.00001 -0.00020 -0.00026 -0.00047 5.11987 R73 5.17866 0.00001 -0.00011 0.00005 -0.00006 5.17860 R74 5.08547 -0.00001 0.00019 -0.00028 -0.00009 5.08539 R75 5.04661 0.00001 -0.00008 -0.00005 -0.00013 5.04648 R76 5.17923 -0.00001 -0.00012 -0.00032 -0.00045 5.17879 R77 6.59312 -0.00003 -0.00043 0.00114 0.00071 6.59383 R78 4.82169 -0.00001 -0.00005 0.00017 0.00012 4.82181 R79 5.08596 -0.00002 0.00012 -0.00032 -0.00020 5.08576 R80 5.17932 -0.00003 -0.00056 -0.00060 -0.00116 5.17816 R81 5.08620 -0.00002 0.00051 -0.00011 0.00040 5.08659 R82 5.04687 0.00000 0.00021 0.00012 0.00033 5.04720 R83 5.17919 -0.00002 -0.00035 -0.00031 -0.00065 5.17854 R84 6.59125 0.00001 -0.00020 0.00164 0.00144 6.59269 R85 4.82152 0.00000 -0.00019 0.00017 -0.00001 4.82151 R86 5.08557 0.00001 -0.00003 -0.00015 -0.00018 5.08539 R87 5.23081 -0.00001 -0.00057 -0.00017 -0.00074 5.23007 R88 5.23172 -0.00004 -0.00051 -0.00024 -0.00075 5.23097 R89 5.23081 -0.00001 -0.00039 -0.00017 -0.00056 5.23025 R90 5.08090 0.00002 -0.00024 0.00041 0.00017 5.08107 R91 5.08102 0.00000 0.00019 0.00033 0.00052 5.08153 R92 5.08092 -0.00001 -0.00010 0.00009 -0.00001 5.08090 R93 5.08056 0.00000 -0.00014 -0.00002 -0.00016 5.08040 R94 5.08087 0.00002 -0.00027 0.00035 0.00008 5.08094 R95 5.08024 0.00003 -0.00019 0.00037 0.00019 5.08042 R96 5.24529 0.00000 -0.00024 0.00033 0.00009 5.24538 R97 5.04939 0.00003 -0.00008 0.00021 0.00013 5.04952 R98 5.24494 0.00001 -0.00034 0.00038 0.00005 5.24498 R99 5.24497 0.00001 0.00016 0.00057 0.00074 5.24571 R100 5.04978 0.00000 0.00033 0.00012 0.00045 5.05023 R101 5.24486 0.00001 0.00020 0.00050 0.00070 5.24556 R102 5.24473 0.00001 -0.00005 0.00025 0.00020 5.24493 R103 5.04905 0.00002 0.00014 0.00009 0.00023 5.04929 R104 5.24437 0.00004 0.00001 0.00059 0.00060 5.24497 A1 1.96844 -0.00001 -0.00009 -0.00008 -0.00016 1.96828 A2 1.96895 -0.00001 -0.00016 -0.00012 -0.00029 1.96866 A3 1.84843 0.00000 0.00010 -0.00003 0.00007 1.84849 A4 1.96836 0.00000 -0.00015 -0.00009 -0.00024 1.96812 A5 1.84855 0.00001 0.00016 0.00017 0.00033 1.84889 A6 1.84809 0.00001 0.00020 0.00020 0.00040 1.84849 A7 1.70214 0.00001 0.00013 0.00064 0.00076 1.70290 A8 1.70261 0.00001 0.00005 0.00053 0.00058 1.70319 A9 1.91947 -0.00001 -0.00028 0.00033 0.00005 1.91952 A10 1.70252 -0.00001 0.00006 0.00031 0.00037 1.70289 A11 1.70255 -0.00001 -0.00016 0.00005 -0.00011 1.70245 A12 1.91980 -0.00001 -0.00018 0.00041 0.00023 1.92003 A13 1.70268 -0.00001 -0.00023 -0.00006 -0.00029 1.70240 A14 1.70291 -0.00001 -0.00006 0.00027 0.00020 1.70311 A15 1.91931 0.00000 -0.00008 0.00054 0.00046 1.91977 A16 1.96312 0.00000 0.00003 0.00097 0.00100 1.96412 A17 2.18961 0.00001 0.00022 -0.00042 -0.00020 2.18941 A18 2.07283 -0.00001 -0.00015 -0.00045 -0.00060 2.07223 A19 1.68440 0.00001 0.00000 0.00000 0.00000 1.68440 A20 1.46867 0.00001 0.00013 0.00023 0.00036 1.46903 A21 1.68451 0.00001 0.00004 0.00032 0.00036 1.68487 A22 1.72989 0.00000 0.00016 0.00001 0.00018 1.73007 A23 2.65826 0.00000 0.00020 0.00014 0.00035 2.65861 A24 1.96278 0.00000 -0.00006 0.00073 0.00067 1.96345 A25 2.18994 -0.00001 0.00020 -0.00056 -0.00036 2.18959 A26 2.07302 0.00000 -0.00022 -0.00038 -0.00060 2.07241 A27 1.68474 -0.00001 -0.00018 -0.00013 -0.00032 1.68443 A28 1.46843 0.00001 0.00038 0.00044 0.00082 1.46925 A29 1.68443 -0.00001 0.00014 0.00015 0.00029 1.68472 A30 1.72987 0.00001 0.00017 0.00004 0.00021 1.73009 A31 2.65792 0.00001 0.00025 0.00022 0.00047 2.65839 A32 1.96345 -0.00001 -0.00016 0.00071 0.00056 1.96401 A33 2.18971 0.00000 0.00025 -0.00054 -0.00029 2.18942 A34 2.07261 0.00000 -0.00020 -0.00044 -0.00065 2.07197 A35 1.96344 0.00001 -0.00017 0.00067 0.00050 1.96394 A36 2.18979 0.00001 0.00019 -0.00055 -0.00036 2.18943 A37 2.07266 -0.00002 -0.00011 -0.00047 -0.00057 2.07208 A38 1.96361 0.00000 -0.00002 0.00079 0.00076 1.96437 A39 2.18939 0.00001 0.00026 -0.00033 -0.00008 2.18931 A40 2.07251 -0.00001 -0.00021 -0.00043 -0.00064 2.07187 A41 1.68433 0.00001 0.00005 0.00010 0.00015 1.68448 A42 1.46861 0.00001 0.00023 0.00035 0.00058 1.46919 A43 1.68457 0.00001 -0.00004 0.00020 0.00016 1.68472 A44 1.72991 0.00000 0.00020 0.00000 0.00020 1.73011 A45 2.65809 0.00000 0.00033 0.00020 0.00053 2.65862 A46 1.96275 0.00001 -0.00010 0.00083 0.00073 1.96348 A47 2.18986 0.00001 0.00017 -0.00059 -0.00042 2.18944 A48 2.07323 -0.00002 -0.00015 -0.00060 -0.00075 2.07248 A49 1.82632 0.00000 0.00014 -0.00042 -0.00028 1.82603 A50 1.82592 0.00000 0.00020 -0.00033 -0.00013 1.82579 A51 1.82576 0.00000 0.00010 -0.00039 -0.00028 1.82548 A52 1.98743 -0.00001 -0.00012 0.00023 0.00011 1.98754 A53 1.98681 0.00001 -0.00011 0.00036 0.00025 1.98706 A54 1.98715 0.00000 -0.00013 0.00032 0.00020 1.98735 A55 2.02197 0.00001 -0.00010 0.00034 0.00024 2.02220 A56 2.02280 -0.00001 -0.00012 0.00023 0.00011 2.02290 A57 1.81453 0.00001 0.00018 -0.00035 -0.00017 1.81437 A58 2.00586 0.00000 -0.00007 -0.00005 -0.00011 2.00575 A59 1.77166 -0.00001 0.00010 -0.00015 -0.00004 1.77162 A60 1.77216 -0.00001 0.00012 -0.00025 -0.00013 1.77203 A61 2.02224 0.00001 -0.00004 0.00043 0.00039 2.02264 A62 2.02262 0.00000 -0.00008 0.00023 0.00015 2.02277 A63 1.81483 -0.00001 0.00023 -0.00062 -0.00039 1.81444 A64 2.00608 -0.00001 -0.00018 -0.00018 -0.00036 2.00572 A65 1.77171 0.00000 0.00012 -0.00004 0.00008 1.77179 A66 1.77135 0.00000 0.00007 -0.00003 0.00004 1.77140 A67 2.02242 -0.00001 -0.00009 0.00024 0.00015 2.02257 A68 2.02210 0.00001 -0.00008 0.00039 0.00030 2.02240 A69 1.81432 0.00001 0.00020 -0.00036 -0.00016 1.81416 A70 2.00615 0.00001 -0.00006 -0.00009 -0.00016 2.00600 A71 1.77223 -0.00001 0.00011 -0.00023 -0.00012 1.77211 A72 1.77175 -0.00001 0.00003 -0.00018 -0.00015 1.77160 A73 1.61226 0.00001 -0.00001 0.00008 0.00007 1.61233 A74 1.71401 0.00000 0.00012 0.00019 0.00031 1.71432 A75 1.97257 0.00000 -0.00014 -0.00075 -0.00088 1.97168 A76 1.62787 0.00000 0.00012 -0.00018 -0.00005 1.62782 A77 1.62871 0.00000 -0.00031 -0.00048 -0.00079 1.62792 A78 2.57249 -0.00002 0.00015 -0.00062 -0.00047 2.57202 A79 2.00837 0.00000 -0.00030 -0.00065 -0.00095 2.00742 A80 2.05211 0.00001 0.00011 0.00074 0.00085 2.05297 A81 1.80189 0.00001 0.00002 0.00048 0.00051 1.80239 A82 2.00875 -0.00001 0.00017 -0.00023 -0.00006 2.00869 A83 1.72559 -0.00003 0.00005 -0.00073 -0.00068 1.72491 A84 1.80204 0.00001 -0.00005 0.00037 0.00032 1.80236 A85 1.61250 -0.00001 -0.00010 -0.00026 -0.00036 1.61215 A86 1.71365 0.00000 0.00005 0.00007 0.00012 1.71377 A87 1.97258 0.00000 -0.00010 -0.00070 -0.00080 1.97178 A88 1.62845 0.00000 -0.00018 -0.00064 -0.00082 1.62764 A89 1.62834 -0.00001 -0.00007 -0.00016 -0.00022 1.62812 A90 2.57164 0.00000 0.00019 -0.00042 -0.00023 2.57140 A91 2.00864 0.00001 -0.00002 -0.00018 -0.00020 2.00844 A92 2.05271 -0.00001 0.00000 0.00063 0.00063 2.05334 A93 1.80261 -0.00001 0.00000 0.00019 0.00020 1.80280 A94 2.00825 -0.00001 -0.00010 -0.00071 -0.00080 2.00745 A95 1.72464 0.00000 0.00013 -0.00053 -0.00040 1.72424 A96 1.80166 0.00002 0.00005 0.00065 0.00069 1.80235 A97 1.61208 0.00001 0.00003 0.00006 0.00008 1.61217 A98 1.71353 0.00000 0.00010 0.00015 0.00025 1.71378 A99 1.97243 -0.00001 -0.00008 -0.00077 -0.00085 1.97158 A100 1.61206 0.00000 0.00004 0.00003 0.00007 1.61213 A101 1.71350 0.00002 0.00008 0.00028 0.00036 1.71386 A102 1.97225 0.00000 -0.00012 -0.00081 -0.00094 1.97131 A103 1.61209 0.00000 0.00000 0.00004 0.00004 1.61213 A104 1.71317 0.00002 0.00008 0.00033 0.00041 1.71358 A105 1.97234 0.00000 -0.00008 -0.00068 -0.00075 1.97159 A106 1.62884 -0.00001 -0.00010 -0.00029 -0.00038 1.62845 A107 1.62788 0.00000 -0.00012 -0.00039 -0.00051 1.62737 A108 2.57159 0.00000 0.00019 -0.00042 -0.00023 2.57136 A109 2.00859 -0.00002 -0.00006 -0.00059 -0.00065 2.00793 A110 2.05247 0.00000 0.00006 0.00075 0.00081 2.05329 A111 1.80187 0.00002 0.00000 0.00051 0.00052 1.80239 A112 2.00837 0.00002 -0.00005 -0.00029 -0.00035 2.00803 A113 1.72467 0.00000 0.00009 -0.00054 -0.00045 1.72422 A114 1.80262 -0.00001 -0.00002 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-0.00016 0.00138 0.00122 -3.11698 D425 1.35357 0.00001 -0.00016 0.00066 0.00049 1.35406 D426 2.90546 0.00000 0.00040 -0.00027 0.00013 2.90559 D427 0.56466 0.00001 0.00038 0.00125 0.00162 0.56628 D428 -1.24676 0.00000 0.00038 0.00052 0.00090 -1.24586 D429 -0.24382 -0.00001 0.00004 -0.00008 -0.00004 -0.24386 D430 -2.31380 -0.00001 0.00003 -0.00046 -0.00043 -2.31423 D431 2.29835 0.00000 -0.00039 -0.00041 -0.00079 2.29755 D432 0.22836 0.00000 -0.00040 -0.00079 -0.00118 0.22718 D433 -3.14148 0.00000 -0.00012 0.00002 -0.00009 -3.14157 D434 -3.14039 0.00000 -0.00011 -0.00014 -0.00024 -3.14063 D435 -0.83031 0.00000 -0.00017 -0.00044 -0.00062 -0.83093 D436 -0.82923 0.00000 -0.00016 -0.00060 -0.00076 -0.82999 D437 0.83091 0.00000 -0.00013 0.00007 -0.00006 0.83085 D438 0.83200 0.00000 -0.00012 -0.00009 -0.00021 0.83179 D439 0.77726 0.00000 -0.00030 -0.00029 -0.00059 0.77668 D440 -2.90590 0.00000 0.00012 0.00047 0.00059 -2.90532 D441 -1.35361 0.00000 -0.00028 -0.00095 -0.00123 -1.35484 D442 1.24641 0.00000 0.00014 -0.00020 -0.00006 1.24635 D443 3.11766 0.00000 -0.00020 -0.00150 -0.00170 3.11596 D444 -0.56551 0.00000 0.00022 -0.00074 -0.00053 -0.56603 D445 1.05637 0.00000 -0.00002 0.00010 0.00008 1.05645 D446 -1.05678 0.00000 0.00001 0.00006 0.00008 -1.05671 D447 0.24357 0.00001 0.00053 0.00044 0.00096 0.24454 D448 2.31401 0.00001 0.00046 0.00079 0.00126 2.31527 D449 -2.29831 0.00001 -0.00008 0.00011 0.00003 -2.29828 D450 -0.22787 0.00000 -0.00014 0.00047 0.00033 -0.22755 D451 -1.36258 0.00001 0.00026 0.00093 0.00118 -1.36140 D452 1.36271 0.00000 -0.00033 -0.00075 -0.00108 1.36163 D453 3.08899 0.00001 -0.00033 0.00017 -0.00016 3.08884 D454 -0.46890 -0.00001 -0.00091 -0.00151 -0.00242 -0.47131 D455 0.46908 0.00001 0.00064 0.00164 0.00228 0.47136 D456 -3.08881 0.00000 0.00006 -0.00004 0.00002 -3.08879 D457 -1.36300 0.00001 0.00027 0.00052 0.00079 -1.36221 D458 1.36228 -0.00001 -0.00013 -0.00044 -0.00056 1.36172 D459 0.46874 0.00001 0.00086 0.00135 0.00222 0.47096 D460 -3.08916 0.00000 0.00047 0.00040 0.00086 -3.08830 D461 3.08881 0.00000 -0.00015 -0.00021 -0.00035 3.08846 D462 -0.46910 -0.00001 -0.00054 -0.00116 -0.00170 -0.47080 D463 1.36245 -0.00001 0.00004 -0.00068 -0.00064 1.36181 D464 -1.36185 0.00000 -0.00006 0.00037 0.00031 -1.36154 D465 -0.46920 -0.00001 -0.00046 -0.00148 -0.00194 -0.47114 D466 3.08968 0.00000 -0.00055 -0.00043 -0.00098 3.08870 D467 -3.08949 0.00000 0.00055 0.00006 0.00061 -3.08888 D468 0.46940 0.00001 0.00046 0.00110 0.00156 0.47096 D469 1.18353 0.00000 -0.00039 -0.00072 -0.00110 1.18243 D470 -0.45243 -0.00001 -0.00046 -0.00034 -0.00080 -0.45322 D471 -1.54142 0.00001 0.00017 0.00097 0.00113 -1.54029 D472 3.10580 0.00001 0.00010 0.00135 0.00144 3.10725 D473 -1.18412 0.00001 0.00073 0.00099 0.00172 -1.18240 D474 0.45201 0.00001 0.00065 0.00043 0.00108 0.45310 D475 1.54099 0.00000 0.00017 -0.00069 -0.00052 1.54047 D476 -3.10606 -0.00001 0.00009 -0.00125 -0.00116 -3.10722 D477 1.18418 -0.00001 -0.00044 -0.00058 -0.00102 1.18317 D478 -0.45163 -0.00001 -0.00051 -0.00004 -0.00055 -0.45218 D479 -1.54098 0.00000 -0.00008 0.00035 0.00027 -1.54072 D480 3.10638 0.00000 -0.00015 0.00088 0.00073 3.10712 D481 -1.18392 0.00001 0.00024 0.00042 0.00066 -1.18327 D482 0.45220 0.00000 0.00033 0.00000 0.00033 0.45253 D483 1.54108 0.00000 -0.00010 -0.00047 -0.00056 1.54052 D484 -3.10597 0.00000 0.00000 -0.00089 -0.00089 -3.10687 D485 -1.18350 0.00000 0.00012 0.00051 0.00063 -1.18286 D486 0.45291 0.00000 0.00002 -0.00009 -0.00006 0.45285 D487 1.54063 -0.00001 0.00026 -0.00054 -0.00028 1.54035 D488 -3.10615 -0.00001 0.00016 -0.00114 -0.00098 -3.10713 D489 1.18365 -0.00001 -0.00030 -0.00061 -0.00091 1.18274 D490 -0.45302 0.00000 -0.00012 0.00009 -0.00003 -0.45305 D491 -1.54043 -0.00001 -0.00045 0.00038 -0.00007 -1.54050 D492 3.10608 0.00001 -0.00027 0.00108 0.00081 3.10689 D493 0.71925 -0.00001 -0.00005 -0.00034 -0.00040 0.71885 D494 1.52295 0.00000 -0.00007 -0.00029 -0.00036 1.52259 D495 -1.16262 -0.00001 -0.00024 -0.00153 -0.00178 -1.16440 D496 2.31043 0.00000 0.00016 -0.00030 -0.00014 2.31029 D497 3.11414 0.00000 0.00014 -0.00025 -0.00010 3.11404 D498 0.42857 -0.00001 -0.00003 -0.00149 -0.00152 0.42705 D499 -0.71906 0.00000 0.00015 0.00036 0.00051 -0.71855 D500 -2.31073 0.00001 0.00021 0.00067 0.00089 -2.30985 D501 1.16276 0.00001 0.00022 0.00144 0.00166 1.16442 D502 -0.42891 0.00002 0.00028 0.00175 0.00204 -0.42688 D503 -1.52272 -0.00001 -0.00003 0.00011 0.00008 -1.52264 D504 -3.11439 0.00000 0.00003 0.00043 0.00045 -3.11394 D505 -0.71949 0.00001 -0.00005 0.00021 0.00016 -0.71932 D506 -1.52331 0.00001 0.00004 0.00030 0.00034 -1.52297 D507 1.16357 0.00001 -0.00016 0.00098 0.00082 1.16439 D508 -2.31107 0.00000 -0.00009 0.00036 0.00027 -2.31081 D509 -3.11490 0.00001 0.00001 0.00044 0.00044 -3.11446 D510 -0.42802 0.00000 -0.00020 0.00112 0.00092 -0.42710 D511 0.71913 0.00000 -0.00017 -0.00022 -0.00039 0.71874 D512 2.31041 0.00000 0.00001 -0.00053 -0.00052 2.30989 D513 -1.16347 0.00000 -0.00006 -0.00105 -0.00111 -1.16458 D514 0.42782 0.00000 0.00012 -0.00136 -0.00125 0.42657 D515 1.52360 0.00000 -0.00023 -0.00032 -0.00055 1.52305 D516 3.11488 0.00000 -0.00005 -0.00063 -0.00068 3.11420 D517 -0.71894 0.00000 0.00022 0.00025 0.00047 -0.71847 D518 -1.52318 0.00000 0.00021 0.00027 0.00048 -1.52270 D519 1.16322 0.00001 0.00029 0.00123 0.00153 1.16475 D520 -2.31021 -0.00001 -0.00005 0.00036 0.00031 -2.30990 D521 -3.11446 0.00000 -0.00006 0.00038 0.00032 -3.11414 D522 -0.42805 0.00000 0.00002 0.00134 0.00136 -0.42669 D523 0.71882 0.00000 0.00009 -0.00014 -0.00006 0.71876 D524 2.31092 0.00000 -0.00006 -0.00050 -0.00057 2.31035 D525 -1.16355 -0.00001 0.00001 -0.00101 -0.00100 -1.16456 D526 0.42855 0.00000 -0.00014 -0.00137 -0.00151 0.42703 D527 1.52262 0.00000 0.00009 -0.00006 0.00003 1.52265 D528 3.11472 0.00000 -0.00006 -0.00042 -0.00049 3.11424 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006290 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-1.587024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.503370 -0.002208 0.000301 2 34 0 6.263948 -2.638612 0.437622 3 34 0 6.266523 1.694160 2.064890 4 34 0 6.265937 0.937487 -2.500823 5 48 0 4.919099 -0.858894 -3.978165 6 34 0 6.181563 -3.336003 -4.056345 7 48 0 4.372747 -4.545938 -5.531485 8 48 0 4.921138 3.263080 -2.430949 9 34 0 6.186340 5.177475 -0.858327 10 48 0 4.379171 7.061439 -1.170484 11 48 0 4.922304 3.872713 1.248134 12 48 0 4.917909 -3.739874 -1.611251 13 48 0 4.919999 0.470638 4.042757 14 34 0 6.181655 -1.849396 4.915828 15 48 0 4.372928 -2.518239 6.702316 16 48 0 4.917391 -3.020407 2.732080 17 34 0 2.476572 -0.000994 -0.000290 18 48 0 1.773830 0.948325 -2.524511 19 48 0 1.772214 -2.662120 0.440928 20 48 0 1.774538 1.712026 2.083864 21 34 0 2.303509 4.348734 1.682559 22 48 0 1.629782 5.211660 -0.863442 23 34 0 1.969406 7.875475 -1.303053 24 34 0 2.300237 -0.718095 -4.607209 25 48 0 1.625391 -3.354129 -4.080781 26 34 0 1.962393 -5.069587 -6.166497 27 34 0 2.302321 3.573385 -2.995778 28 34 0 2.298662 -4.382649 -1.596543 29 34 0 2.298060 -3.633277 2.924984 30 48 0 1.625506 -1.858567 4.944467 31 34 0 1.962535 -2.808377 7.472456 32 34 0 2.300914 0.806408 4.592247 33 48 0 -2.075348 0.000770 -0.000164 34 34 0 -1.305289 0.936646 -2.491587 35 48 0 -2.525026 -0.842265 -4.131160 36 34 0 -1.317745 -3.299192 -4.014299 37 48 0 -2.718567 -4.741191 -5.772576 38 34 0 -1.306581 -2.626322 0.435257 39 48 0 -2.526908 -3.889657 -1.627713 40 34 0 -1.304908 1.690674 2.056701 41 48 0 -2.524365 4.000039 1.335855 42 34 0 -1.313668 5.127619 -0.848763 43 48 0 -2.713563 7.371006 -1.221580 44 48 0 -2.523553 3.356129 -2.554143 45 48 0 -2.526778 -3.156591 2.795542 46 34 0 -1.317672 -1.827243 4.864212 47 48 0 -2.719901 -2.625494 6.992607 48 48 0 -2.526013 0.535723 4.181650 49 34 0 -5.024856 0.001977 -0.001118 50 48 0 -5.452797 0.964460 -2.560470 51 48 0 -5.454306 -2.695699 0.446715 52 48 0 -5.453099 1.737972 2.111525 53 34 0 -5.165455 3.600587 -3.005266 54 48 0 -5.541733 5.354834 -0.887307 55 34 0 -5.192282 7.968482 -1.319526 56 34 0 -5.166241 4.376759 1.682890 57 34 0 -5.166815 -0.727167 -4.631099 58 48 0 -5.544650 -3.441900 -4.191622 59 34 0 -5.197617 -5.125393 -6.237961 60 34 0 -5.169451 -4.399730 -1.613439 61 34 0 -5.169773 -3.643548 2.946374 62 48 0 -5.545724 -1.905650 5.077514 63 34 0 -5.198941 -2.838261 7.557310 64 34 0 -5.167970 0.805166 4.616781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033019 0.0028437 0.0028434 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.4948355762 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88191. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. DSYEVD returned Info= 347985 IAlg= 4 N= 832 NDim= 832 NE2= 247973 trying DSYEV. DSYEVD returned Info= 651405 IAlg= 4 N= 832 NDim= 832 NE2= 247973 trying DSYEV. SCF Done: E(RB3LYP) = -1836.11373402 A.U. after 12 cycles Convg = 0.5322D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88191. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000018185 0.000016485 -0.000024578 2 34 0.000013429 -0.000059595 0.000052736 3 34 0.000036012 -0.000039594 0.000074883 4 34 0.000004791 -0.000025604 0.000055803 5 48 -0.000010294 -0.000000121 -0.000063630 6 34 0.000029824 -0.000044502 0.000027224 7 48 -0.000029498 0.000021524 0.000003055 8 48 -0.000009220 0.000025026 -0.000029318 9 34 -0.000006108 -0.000021594 -0.000044561 10 48 -0.000005305 -0.000022497 0.000037880 11 48 -0.000051885 0.000067791 -0.000033789 12 48 -0.000040535 0.000079755 -0.000030050 13 48 -0.000053676 0.000030053 -0.000063799 14 34 0.000000743 -0.000080964 0.000011405 15 48 -0.000016793 0.000088995 0.000010475 16 48 -0.000011252 0.000005760 -0.000024761 17 34 0.000006431 0.000043938 -0.000014633 18 48 0.000014915 -0.000109048 -0.000001785 19 48 0.000021286 -0.000054280 0.000042636 20 48 0.000069450 -0.000121365 -0.000050119 21 34 -0.000046630 0.000040342 0.000062667 22 48 0.000001250 0.000007903 0.000076143 23 34 -0.000014491 0.000009914 -0.000028834 24 34 0.000071339 -0.000006921 -0.000012657 25 48 0.000053120 0.000014988 0.000026936 26 34 -0.000003195 0.000014585 -0.000007557 27 34 0.000018923 0.000026787 0.000006773 28 34 -0.000049389 -0.000001705 -0.000023422 29 34 0.000004064 -0.000001291 0.000008896 30 48 0.000008464 -0.000018021 -0.000023625 31 34 0.000014128 -0.000000655 -0.000017057 32 34 -0.000003837 0.000000685 0.000044369 33 48 0.000071809 -0.000110169 0.000106752 34 34 -0.000039312 0.000032447 -0.000066529 35 48 -0.000045625 0.000017009 -0.000041800 36 34 -0.000007682 -0.000075353 -0.000003986 37 48 -0.000000219 0.000001571 0.000016448 38 34 -0.000046141 0.000117817 -0.000109909 39 48 0.000026112 0.000044236 -0.000001513 40 34 -0.000044473 0.000106863 0.000012559 41 48 0.000028427 -0.000016285 -0.000063914 42 34 -0.000020225 -0.000064745 0.000068637 43 48 -0.000012319 0.000027440 -0.000039164 44 48 -0.000005168 0.000009284 0.000009968 45 48 -0.000019190 0.000056117 0.000039922 46 34 0.000028264 0.000029585 0.000002823 47 48 0.000006026 -0.000025979 0.000022559 48 48 0.000022543 -0.000000551 -0.000035147 49 34 0.000025576 -0.000020783 -0.000004331 50 48 -0.000034457 -0.000004380 0.000008527 51 48 -0.000027990 -0.000007808 -0.000024816 52 48 -0.000020417 0.000003989 0.000001116 53 34 -0.000028987 0.000013094 -0.000000972 54 48 -0.000005253 -0.000001295 -0.000009036 55 34 0.000011566 -0.000000903 0.000005771 56 34 0.000022453 0.000019140 0.000036684 57 34 0.000014193 0.000027477 -0.000006245 58 48 -0.000009987 0.000000293 0.000018340 59 34 0.000018776 -0.000000140 -0.000020074 60 34 -0.000003972 -0.000025242 -0.000004423 61 34 0.000031398 -0.000051942 0.000026535 62 48 0.000002819 -0.000005842 0.000012854 63 34 0.000006763 -0.000002622 -0.000011294 64 34 0.000020447 0.000020906 0.000005953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121365 RMS 0.000038373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082874 RMS 0.000012901 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= 9.92D-06 DEPred=-1.59D-06 R=-6.25D+00 Trust test=-6.25D+00 RLast= 1.99D-02 DXMaxT set to 1.18D-01 ITU= -1 -1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00394 0.00786 0.00910 0.00957 Eigenvalues --- 0.00976 0.01333 0.01355 0.01381 0.01407 Eigenvalues --- 0.01483 0.01499 0.01515 0.01540 0.01553 Eigenvalues --- 0.01598 0.01829 0.01846 0.01976 0.02092 Eigenvalues --- 0.02111 0.02152 0.02191 0.02235 0.02588 Eigenvalues --- 0.02935 0.02961 0.02993 0.03042 0.03078 Eigenvalues --- 0.03098 0.03161 0.03279 0.03324 0.03401 Eigenvalues --- 0.03543 0.03678 0.03692 0.03704 0.03813 Eigenvalues --- 0.03822 0.03916 0.03921 0.04018 0.04035 Eigenvalues --- 0.04097 0.04189 0.04196 0.04224 0.04635 Eigenvalues --- 0.04694 0.04722 0.04731 0.04891 0.04960 Eigenvalues --- 0.05143 0.05180 0.05212 0.05372 0.05393 Eigenvalues --- 0.05413 0.05428 0.05489 0.05610 0.05627 Eigenvalues --- 0.05777 0.05910 0.05965 0.06012 0.06031 Eigenvalues --- 0.06096 0.06155 0.06188 0.06192 0.06203 Eigenvalues --- 0.06298 0.06358 0.06378 0.06386 0.06394 Eigenvalues --- 0.06409 0.06438 0.06462 0.06496 0.06538 Eigenvalues --- 0.06545 0.06561 0.06604 0.06624 0.06646 Eigenvalues --- 0.06659 0.06677 0.06763 0.06796 0.06838 Eigenvalues --- 0.06870 0.06884 0.06915 0.06945 0.06978 Eigenvalues --- 0.07017 0.07074 0.07182 0.07193 0.07203 Eigenvalues --- 0.07269 0.07282 0.07293 0.07315 0.07332 Eigenvalues --- 0.07347 0.07371 0.07375 0.07427 0.07463 Eigenvalues --- 0.07526 0.07528 0.07620 0.07642 0.07692 Eigenvalues --- 0.07734 0.07742 0.07783 0.07807 0.07838 Eigenvalues --- 0.07950 0.07964 0.07992 0.08043 0.08092 Eigenvalues --- 0.08157 0.08332 0.08342 0.08481 0.08541 Eigenvalues --- 0.08587 0.08664 0.08750 0.08826 0.08862 Eigenvalues --- 0.08900 0.08911 0.08974 0.09029 0.09123 Eigenvalues --- 0.09238 0.09273 0.09295 0.09480 0.09541 Eigenvalues --- 0.09723 0.09835 0.09972 0.10159 0.10210 Eigenvalues --- 0.10312 0.10447 0.10511 0.10649 0.10798 Eigenvalues --- 0.10841 0.10933 0.11025 0.11234 0.11328 Eigenvalues --- 0.11424 0.11887 0.12094 0.12326 0.12699 Eigenvalues --- 0.12754 0.12903 0.13263 0.13492 0.13681 Eigenvalues --- 0.13815 0.13881 0.13936 0.14051 0.14585 Eigenvalues --- 0.14670 0.15251 0.16197 0.16336 0.17021 Eigenvalues --- 0.18442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.47254008D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76838 0.52448 -0.21256 -0.23097 0.15066 Iteration 1 RMS(Cart)= 0.00051569 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25070 0.00002 0.00001 0.00008 0.00010 5.25080 R2 5.25146 -0.00002 0.00023 -0.00011 0.00012 5.25159 R3 5.25064 0.00000 0.00016 0.00007 0.00023 5.25087 R4 5.71982 0.00002 -0.00011 -0.00021 -0.00032 5.71950 R5 5.07858 0.00003 -0.00009 0.00021 0.00012 5.07870 R6 5.07894 0.00001 0.00005 -0.00001 0.00003 5.07898 R7 5.07774 0.00006 -0.00005 0.00024 0.00019 5.07793 R8 5.07844 -0.00001 -0.00013 0.00011 -0.00002 5.07842 R9 5.07894 -0.00003 -0.00015 0.00023 0.00008 5.07902 R10 5.07832 0.00003 0.00002 0.00022 0.00024 5.07856 R11 5.25602 0.00003 0.00005 -0.00002 0.00003 5.25605 R12 5.09664 -0.00002 0.00003 0.00009 0.00012 5.09676 R13 4.96814 0.00003 0.00002 0.00018 0.00019 4.96834 R14 5.25684 0.00001 0.00004 0.00007 0.00010 5.25695 R15 6.28825 -0.00001 -0.00001 -0.00051 -0.00052 6.28773 R16 4.81315 0.00000 -0.00004 0.00016 0.00012 4.81327 R17 5.25697 -0.00001 -0.00001 -0.00019 -0.00020 5.25677 R18 5.09649 -0.00001 0.00001 0.00014 0.00015 5.09664 R19 4.96844 -0.00003 -0.00020 0.00008 -0.00012 4.96833 R20 5.25649 0.00003 0.00009 0.00012 0.00021 5.25669 R21 6.28887 0.00000 -0.00014 -0.00059 -0.00073 6.28814 R22 4.81313 0.00002 0.00003 0.00010 0.00013 4.81325 R23 5.09645 -0.00001 -0.00006 0.00000 -0.00006 5.09639 R24 5.09660 -0.00003 -0.00003 -0.00027 -0.00029 5.09631 R25 5.25622 0.00003 0.00004 -0.00006 -0.00002 5.25620 R26 5.09676 -0.00002 0.00000 0.00002 0.00003 5.09679 R27 4.96764 0.00007 -0.00012 0.00056 0.00044 4.96808 R28 5.25683 0.00001 -0.00003 -0.00009 -0.00012 5.25671 R29 6.28842 -0.00003 -0.00012 -0.00101 -0.00113 6.28729 R30 4.81316 -0.00001 -0.00003 0.00001 -0.00002 4.81315 R31 5.09656 0.00001 0.00002 0.00002 0.00003 5.09659 R32 5.26646 0.00001 0.00012 0.00002 0.00014 5.26660 R33 5.26837 0.00000 0.00001 0.00033 0.00033 5.26870 R34 5.26789 -0.00002 0.00023 0.00002 0.00026 5.26815 R35 5.13772 -0.00005 0.00015 -0.00047 -0.00032 5.13740 R36 5.13795 -0.00006 -0.00007 -0.00026 -0.00033 5.13762 R37 5.81907 0.00007 0.00017 0.00142 0.00159 5.82066 R38 5.13667 -0.00001 -0.00004 -0.00023 -0.00027 5.13640 R39 5.13720 0.00000 0.00011 -0.00013 -0.00002 5.13718 R40 5.81848 0.00005 0.00024 0.00112 0.00135 5.81984 R41 5.13821 -0.00008 0.00004 -0.00057 -0.00053 5.13768 R42 5.13686 -0.00001 -0.00012 -0.00003 -0.00015 5.13671 R43 5.81968 0.00005 0.00025 0.00091 0.00116 5.82084 R44 5.23719 -0.00002 -0.00002 -0.00017 -0.00018 5.23701 R45 5.14218 0.00002 -0.00014 0.00016 0.00003 5.14220 R46 5.23802 -0.00004 0.00015 -0.00038 -0.00022 5.23780 R47 5.56465 -0.00001 0.00014 -0.00077 -0.00063 5.56402 R48 5.23738 0.00001 0.00002 0.00020 0.00022 5.23760 R49 5.14290 -0.00001 -0.00019 0.00011 -0.00007 5.14282 R50 5.23784 -0.00005 0.00013 -0.00019 -0.00006 5.23778 R51 5.56411 -0.00002 0.00011 -0.00063 -0.00052 5.56359 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-0.00020 -0.00019 5.08574 R71 5.11968 0.00001 0.00002 -0.00015 -0.00013 5.11955 R72 5.11987 0.00001 -0.00007 -0.00011 -0.00018 5.11969 R73 5.17860 0.00001 -0.00011 0.00025 0.00014 5.17874 R74 5.08539 0.00001 0.00013 -0.00007 0.00005 5.08544 R75 5.04648 0.00004 0.00004 0.00019 0.00022 5.04671 R76 5.17879 -0.00001 0.00001 -0.00043 -0.00042 5.17836 R77 6.59383 0.00000 -0.00036 0.00106 0.00070 6.59453 R78 4.82181 -0.00001 -0.00008 0.00009 0.00001 4.82182 R79 5.08576 0.00002 0.00013 -0.00001 0.00012 5.08588 R80 5.17816 0.00002 -0.00005 -0.00021 -0.00026 5.17790 R81 5.08659 -0.00007 0.00009 -0.00042 -0.00033 5.08626 R82 5.04720 -0.00002 0.00003 -0.00012 -0.00009 5.04711 R83 5.17854 0.00001 -0.00006 -0.00012 -0.00018 5.17836 R84 6.59269 0.00001 -0.00028 0.00115 0.00087 6.59356 R85 4.82151 0.00000 -0.00010 0.00008 -0.00002 4.82149 R86 5.08539 -0.00001 0.00004 -0.00008 -0.00004 5.08535 R87 5.23007 0.00003 -0.00008 -0.00008 -0.00016 5.22991 R88 5.23097 0.00000 -0.00017 -0.00012 -0.00030 5.23067 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-1.16518 D514 0.42657 -0.00001 0.00029 -0.00110 -0.00081 0.42576 D515 1.52305 0.00000 -0.00001 -0.00027 -0.00028 1.52277 D516 3.11420 -0.00001 0.00010 -0.00059 -0.00049 3.11371 D517 -0.71847 0.00000 0.00002 0.00022 0.00024 -0.71823 D518 -1.52270 0.00000 0.00003 0.00027 0.00030 -1.52240 D519 1.16475 0.00001 -0.00014 0.00103 0.00089 1.16563 D520 -2.30990 0.00000 -0.00015 0.00031 0.00017 -2.30974 D521 -3.11414 0.00000 -0.00014 0.00036 0.00023 -3.11391 D522 -0.42669 0.00001 -0.00031 0.00112 0.00082 -0.42587 D523 0.71876 0.00001 0.00010 -0.00027 -0.00017 0.71859 D524 2.31035 -0.00001 0.00006 -0.00055 -0.00049 2.30986 D525 -1.16456 0.00000 0.00023 -0.00094 -0.00071 -1.16527 D526 0.42703 -0.00002 0.00019 -0.00122 -0.00103 0.42600 D527 1.52265 0.00001 0.00007 -0.00015 -0.00008 1.52257 D528 3.11424 0.00000 0.00003 -0.00043 -0.00040 3.11384 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003694 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-8.550064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.503465 -0.002116 0.000551 2 34 0 6.263997 -2.662084 0.259004 3 34 0 6.266556 1.551330 2.174820 4 34 0 6.266560 1.104101 -2.431487 5 48 0 4.920095 -0.588709 -4.026841 6 34 0 6.181432 -3.055493 -4.272003 7 48 0 4.371869 -4.162442 -5.825219 8 48 0 4.921839 3.419939 -2.205538 9 34 0 6.185750 5.224431 -0.507147 10 48 0 4.377638 7.124095 -0.692363 11 48 0 4.922255 3.780005 1.506605 12 48 0 4.918005 -3.622974 -1.859443 13 48 0 4.919848 0.197123 4.065463 14 34 0 6.180820 -2.176644 4.780800 15 48 0 4.371053 -2.964318 6.517441 16 48 0 4.917687 -3.197958 2.522608 17 34 0 2.476839 -0.000907 -0.000130 18 48 0 1.774821 1.116477 -2.454877 19 48 0 1.772773 -2.685992 0.260585 20 48 0 1.775049 1.567875 2.194900 21 34 0 2.303460 4.225453 1.972149 22 48 0 1.629345 5.256958 -0.510129 23 34 0 1.967555 7.944574 -0.768817 24 34 0 2.301213 -0.405586 -4.645082 25 48 0 1.625333 -3.070870 -4.296787 26 34 0 1.961236 -4.642101 -6.493322 27 34 0 2.302917 3.767214 -2.748302 28 34 0 2.298930 -4.265334 -1.888070 29 34 0 2.298336 -3.822492 2.673527 30 48 0 1.624877 -2.187285 4.807390 31 34 0 1.960481 -3.305194 7.265903 32 34 0 2.300834 0.495319 4.636609 33 48 0 -2.074953 0.000895 -0.000251 34 34 0 -1.305143 1.102699 -2.423120 35 48 0 -2.525576 -0.561390 -4.178494 36 34 0 -1.317527 -3.020095 -4.227042 37 48 0 -2.716305 -4.341286 -6.079342 38 34 0 -1.306733 -2.649467 0.257197 39 48 0 -2.527257 -3.770399 -1.886144 40 34 0 -1.305010 1.548316 2.166191 41 48 0 -2.524807 3.900790 1.602755 42 34 0 -1.313768 5.171930 -0.501469 43 48 0 -2.712015 7.436472 -0.722534 44 48 0 -2.524154 3.520263 -2.322471 45 48 0 -2.527148 -3.338150 2.575995 46 34 0 -1.318077 -2.150638 4.729064 47 48 0 -2.718494 -3.091517 6.799533 48 48 0 -2.526786 0.252808 4.207960 49 34 0 -5.024577 0.001973 -0.001167 50 48 0 -5.453924 1.134672 -2.489537 51 48 0 -5.454934 -2.719477 0.263532 52 48 0 -5.453773 1.591422 2.223479 53 34 0 -5.166182 3.794760 -2.755598 54 48 0 -5.541016 5.402930 -0.524358 55 34 0 -5.190633 8.039734 -0.778941 56 34 0 -5.166785 4.253124 1.974012 57 34 0 -5.167389 -0.413319 -4.669594 58 48 0 -5.543848 -3.151907 -4.414964 59 34 0 -5.195233 -4.693401 -6.570103 60 34 0 -5.169589 -4.280822 -1.906724 61 34 0 -5.170002 -3.833979 2.693594 62 48 0 -5.545083 -2.244172 4.937639 63 34 0 -5.197460 -3.341745 7.348957 64 34 0 -5.168752 0.491857 4.660318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033019 0.0028438 0.0028435 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.5880654998 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11379178 A.U. after 11 cycles Convg = 0.4806D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88192. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000009896 0.000026173 -0.000045766 2 34 0.000020086 -0.000044366 0.000033508 3 34 0.000017868 -0.000050807 0.000053825 4 34 0.000010353 -0.000018147 0.000064117 5 48 -0.000014494 0.000024690 -0.000031613 6 34 0.000024459 -0.000018795 0.000022628 7 48 -0.000023436 -0.000003820 -0.000008109 8 48 0.000008779 0.000035284 -0.000029531 9 34 0.000006451 -0.000030900 0.000000871 10 48 -0.000002218 0.000003092 -0.000002618 11 48 -0.000052799 0.000034827 -0.000039987 12 48 -0.000028032 0.000036838 -0.000042473 13 48 -0.000018378 0.000030228 -0.000036333 14 34 0.000018621 -0.000034853 0.000012267 15 48 -0.000012357 0.000024439 0.000006629 16 48 -0.000020125 0.000002638 -0.000027700 17 34 0.000027565 0.000061863 0.000078965 18 48 -0.000022603 -0.000116027 -0.000019987 19 48 0.000009799 -0.000077100 -0.000023461 20 48 0.000043830 -0.000094352 -0.000060873 21 34 -0.000050727 0.000056952 0.000081557 22 48 -0.000005505 0.000004606 0.000048767 23 34 -0.000025613 0.000001660 -0.000025993 24 34 0.000048913 0.000018712 0.000043476 25 48 0.000014593 0.000012644 -0.000003127 26 34 -0.000004850 0.000010325 0.000004801 27 34 0.000068930 0.000017638 0.000003863 28 34 -0.000053651 -0.000004626 -0.000020720 29 34 0.000027075 -0.000008658 -0.000036550 30 48 -0.000012069 -0.000022743 -0.000044163 31 34 -0.000003071 0.000004848 -0.000010156 32 34 0.000017751 0.000059604 0.000105665 33 48 0.000062737 -0.000127873 0.000049148 34 34 -0.000001296 0.000041457 0.000022766 35 48 -0.000024800 0.000052141 -0.000030830 36 34 -0.000019436 -0.000072833 0.000005367 37 48 0.000003174 -0.000017773 -0.000000414 38 34 -0.000021441 0.000079536 -0.000076652 39 48 0.000005461 0.000039107 -0.000011165 40 34 -0.000062058 0.000082447 0.000006655 41 48 0.000003516 0.000013495 -0.000030136 42 34 -0.000005641 -0.000039806 0.000023103 43 48 0.000003387 0.000017542 -0.000018107 44 48 -0.000028314 0.000008528 -0.000042557 45 48 -0.000045450 0.000059107 0.000021887 46 34 0.000042788 -0.000007475 0.000004231 47 48 0.000026292 -0.000007364 0.000015077 48 48 0.000025751 -0.000019831 -0.000018755 49 34 0.000027392 0.000041291 0.000061661 50 48 -0.000070001 -0.000020856 -0.000010145 51 48 -0.000004973 -0.000004489 -0.000003697 52 48 0.000041063 -0.000008568 -0.000042328 53 34 0.000025691 0.000009021 -0.000005397 54 48 -0.000017504 -0.000019988 0.000006848 55 34 -0.000000582 0.000004174 0.000006637 56 34 0.000016021 -0.000004064 0.000007068 57 34 0.000008154 0.000001577 0.000008890 58 48 -0.000038799 0.000000130 0.000003259 59 34 0.000014784 0.000016207 -0.000013092 60 34 0.000003962 -0.000029533 0.000008404 61 34 0.000019935 -0.000021083 0.000003093 62 48 0.000004773 -0.000023392 0.000002308 63 34 -0.000022248 -0.000004377 -0.000027082 64 34 0.000022409 0.000021679 0.000022179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127873 RMS 0.000035173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000080489 RMS 0.000011680 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.78D-05 DEPred=-8.55D-07 R= 6.75D+01 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.9800D-01 3.1924D-02 Trust test= 6.75D+01 RLast= 1.06D-02 DXMaxT set to 1.18D-01 ITU= 1 -1 -1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00390 0.00736 0.00880 0.00941 Eigenvalues --- 0.00979 0.01251 0.01359 0.01384 0.01404 Eigenvalues --- 0.01442 0.01483 0.01497 0.01516 0.01557 Eigenvalues --- 0.01597 0.01777 0.01842 0.01981 0.02095 Eigenvalues --- 0.02111 0.02159 0.02207 0.02220 0.02352 Eigenvalues --- 0.02899 0.02963 0.03005 0.03047 0.03078 Eigenvalues --- 0.03122 0.03173 0.03265 0.03327 0.03394 Eigenvalues --- 0.03520 0.03667 0.03692 0.03722 0.03813 Eigenvalues --- 0.03823 0.03918 0.03930 0.04033 0.04037 Eigenvalues --- 0.04144 0.04193 0.04196 0.04259 0.04636 Eigenvalues --- 0.04684 0.04698 0.04730 0.04880 0.04922 Eigenvalues --- 0.05096 0.05157 0.05188 0.05259 0.05388 Eigenvalues --- 0.05413 0.05421 0.05489 0.05603 0.05628 Eigenvalues --- 0.05776 0.05888 0.05964 0.06007 0.06031 Eigenvalues --- 0.06072 0.06154 0.06170 0.06191 0.06196 Eigenvalues --- 0.06298 0.06368 0.06385 0.06388 0.06400 Eigenvalues --- 0.06412 0.06447 0.06473 0.06510 0.06542 Eigenvalues --- 0.06545 0.06602 0.06605 0.06623 0.06652 Eigenvalues --- 0.06666 0.06701 0.06760 0.06822 0.06841 Eigenvalues --- 0.06879 0.06884 0.06915 0.06971 0.07017 Eigenvalues --- 0.07054 0.07147 0.07183 0.07195 0.07234 Eigenvalues --- 0.07275 0.07288 0.07304 0.07328 0.07340 Eigenvalues --- 0.07370 0.07372 0.07388 0.07415 0.07516 Eigenvalues --- 0.07528 0.07562 0.07618 0.07639 0.07685 Eigenvalues --- 0.07717 0.07765 0.07784 0.07828 0.07840 Eigenvalues --- 0.07931 0.07952 0.08003 0.08017 0.08102 Eigenvalues --- 0.08251 0.08305 0.08426 0.08530 0.08552 Eigenvalues --- 0.08637 0.08648 0.08762 0.08822 0.08881 Eigenvalues --- 0.08886 0.08921 0.08973 0.09108 0.09235 Eigenvalues --- 0.09262 0.09287 0.09324 0.09476 0.09557 Eigenvalues --- 0.09805 0.09853 0.09881 0.10095 0.10243 Eigenvalues --- 0.10352 0.10441 0.10517 0.10672 0.10747 Eigenvalues --- 0.10940 0.10967 0.11145 0.11252 0.11344 Eigenvalues --- 0.11781 0.12069 0.12149 0.12512 0.12688 Eigenvalues --- 0.12705 0.13214 0.13422 0.13463 0.13630 Eigenvalues --- 0.13868 0.13891 0.14051 0.14479 0.14541 Eigenvalues --- 0.15127 0.15773 0.16210 0.16404 0.17571 Eigenvalues --- 0.18510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.53228634D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57436 -0.61531 0.10547 -0.16502 0.10050 Iteration 1 RMS(Cart)= 0.00070857 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25080 0.00000 0.00007 -0.00009 -0.00002 5.25078 R2 5.25159 -0.00001 0.00007 0.00048 0.00055 5.25214 R3 5.25087 -0.00002 0.00015 0.00018 0.00033 5.25120 R4 5.71950 0.00000 -0.00032 -0.00076 -0.00108 5.71842 R5 5.07870 0.00002 0.00005 0.00042 0.00047 5.07917 R6 5.07898 0.00000 0.00005 -0.00007 -0.00002 5.07896 R7 5.07793 0.00005 0.00016 0.00031 0.00046 5.07840 R8 5.07842 0.00001 0.00001 0.00043 0.00044 5.07886 R9 5.07902 0.00000 0.00004 0.00036 0.00040 5.07941 R10 5.07856 0.00003 0.00019 0.00049 0.00068 5.07924 R11 5.25605 0.00000 0.00004 -0.00013 -0.00009 5.25597 R12 5.09676 -0.00002 0.00009 0.00008 0.00018 5.09694 R13 4.96834 0.00002 0.00013 0.00033 0.00046 4.96880 R14 5.25695 0.00000 0.00005 -0.00001 0.00004 5.25699 R15 6.28773 0.00000 -0.00026 -0.00034 -0.00060 6.28713 R16 4.81327 0.00001 0.00007 0.00018 0.00025 4.81352 R17 5.25677 -0.00001 -0.00016 -0.00029 -0.00046 5.25631 R18 5.09664 -0.00002 0.00011 -0.00012 -0.00002 5.09662 R19 4.96833 0.00001 -0.00012 0.00015 0.00003 4.96835 R20 5.25669 0.00001 0.00013 0.00017 0.00030 5.25700 R21 6.28814 0.00000 -0.00042 -0.00104 -0.00145 6.28669 R22 4.81325 0.00001 0.00009 0.00014 0.00023 4.81348 R23 5.09639 -0.00001 -0.00003 -0.00004 -0.00006 5.09633 R24 5.09631 -0.00001 -0.00017 -0.00040 -0.00057 5.09573 R25 5.25620 0.00002 0.00000 -0.00004 -0.00004 5.25616 R26 5.09679 -0.00001 0.00003 0.00030 0.00033 5.09712 R27 4.96808 0.00002 0.00024 0.00030 0.00054 4.96862 R28 5.25671 0.00001 -0.00011 0.00003 -0.00007 5.25663 R29 6.28729 -0.00001 -0.00063 -0.00131 -0.00194 6.28535 R30 4.81315 0.00000 0.00000 0.00002 0.00002 4.81317 R31 5.09659 0.00000 0.00004 -0.00014 -0.00010 5.09649 R32 5.26660 0.00002 0.00009 0.00074 0.00083 5.26743 R33 5.26870 -0.00006 0.00013 -0.00064 -0.00051 5.26819 R34 5.26815 0.00000 0.00013 0.00068 0.00081 5.26896 R35 5.13740 -0.00002 -0.00016 -0.00050 -0.00066 5.13674 R36 5.13762 -0.00003 -0.00026 -0.00043 -0.00070 5.13692 R37 5.82066 0.00006 0.00130 0.00254 0.00383 5.82449 R38 5.13640 0.00001 -0.00017 -0.00036 -0.00053 5.13586 R39 5.13718 0.00000 -0.00001 -0.00026 -0.00027 5.13691 R40 5.81984 0.00004 0.00129 0.00229 0.00358 5.82342 R41 5.13768 -0.00008 -0.00038 -0.00119 -0.00156 5.13611 R42 5.13671 0.00002 -0.00013 0.00037 0.00024 5.13694 R43 5.82084 0.00003 0.00113 0.00137 0.00250 5.82334 R44 5.23701 -0.00001 -0.00009 -0.00005 -0.00014 5.23687 R45 5.14220 0.00002 -0.00004 -0.00016 -0.00020 5.14200 R46 5.23780 -0.00005 -0.00011 -0.00067 -0.00078 5.23702 R47 5.56402 -0.00002 -0.00038 -0.00084 -0.00122 5.56280 R48 5.23760 -0.00003 0.00013 -0.00015 -0.00002 5.23758 R49 5.14282 0.00000 -0.00014 -0.00035 -0.00048 5.14234 R50 5.23778 -0.00004 -0.00002 -0.00009 -0.00011 5.23767 R51 5.56359 -0.00002 -0.00030 -0.00041 -0.00071 5.56288 R52 5.23724 -0.00002 0.00015 -0.00006 0.00009 5.23733 R53 5.14291 -0.00001 -0.00003 -0.00032 -0.00035 5.14257 R54 5.23780 -0.00008 0.00003 -0.00089 -0.00086 5.23693 R55 5.56378 -0.00002 -0.00018 -0.00051 -0.00069 5.56309 R56 5.23590 0.00000 0.00015 -0.00018 -0.00003 5.23587 R57 5.23726 -0.00005 -0.00035 -0.00102 -0.00136 5.23589 R58 5.23724 -0.00002 0.00018 -0.00013 0.00004 5.23728 R59 5.57398 0.00003 0.00015 0.00147 0.00162 5.57560 R60 5.11972 0.00002 -0.00009 -0.00020 -0.00029 5.11943 R61 5.11998 0.00002 -0.00026 0.00007 -0.00019 5.11980 R62 5.17763 0.00001 -0.00013 -0.00040 -0.00053 5.17710 R63 5.08553 -0.00001 0.00005 -0.00006 -0.00002 5.08552 R64 5.04707 0.00000 -0.00002 -0.00013 -0.00015 5.04692 R65 5.17737 0.00004 -0.00002 0.00015 0.00012 5.17749 R66 6.59506 0.00001 0.00075 0.00135 0.00210 6.59715 R67 4.82155 0.00001 0.00000 0.00001 0.00001 4.82156 R68 5.11976 0.00001 -0.00021 -0.00022 -0.00043 5.11932 R69 5.11991 0.00002 -0.00012 0.00012 -0.00001 5.11990 R70 5.08574 -0.00002 -0.00014 -0.00033 -0.00046 5.08528 R71 5.11955 0.00002 -0.00007 0.00006 -0.00002 5.11954 R72 5.11969 -0.00001 -0.00011 -0.00046 -0.00057 5.11912 R73 5.17874 0.00000 0.00003 0.00012 0.00016 5.17889 R74 5.08544 -0.00002 0.00007 -0.00012 -0.00005 5.08539 R75 5.04671 0.00002 0.00017 0.00019 0.00035 5.04706 R76 5.17836 0.00000 -0.00027 -0.00046 -0.00073 5.17763 R77 6.59453 0.00000 0.00028 -0.00054 -0.00025 6.59427 R78 4.82182 0.00000 -0.00002 -0.00007 -0.00009 4.82173 R79 5.08588 -0.00001 0.00008 0.00007 0.00015 5.08603 R80 5.17790 0.00004 -0.00017 0.00000 -0.00017 5.17773 R81 5.08626 -0.00005 -0.00022 -0.00037 -0.00058 5.08568 R82 5.04711 0.00000 -0.00004 0.00006 0.00003 5.04714 R83 5.17836 0.00000 -0.00014 -0.00011 -0.00025 5.17811 R84 6.59356 0.00002 0.00045 0.00016 0.00061 6.59417 R85 4.82149 0.00000 -0.00003 -0.00010 -0.00013 4.82136 R86 5.08535 -0.00001 0.00002 -0.00001 0.00001 5.08536 R87 5.22991 0.00006 -0.00008 0.00037 0.00029 5.23020 R88 5.23067 -0.00001 -0.00022 -0.00084 -0.00106 5.22961 R89 5.23001 0.00005 -0.00016 0.00035 0.00019 5.23020 R90 5.08110 0.00000 0.00002 0.00007 0.00010 5.08120 R91 5.08158 -0.00001 0.00006 0.00019 0.00025 5.08183 R92 5.08095 0.00002 0.00003 0.00044 0.00048 5.08143 R93 5.08069 0.00001 0.00020 0.00017 0.00036 5.08106 R94 5.08096 -0.00001 0.00003 -0.00015 -0.00013 5.08083 R95 5.08068 0.00001 0.00014 0.00028 0.00043 5.08111 R96 5.24553 -0.00001 0.00008 -0.00035 -0.00028 5.24525 R97 5.04961 -0.00001 0.00010 0.00012 0.00022 5.04983 R98 5.24512 0.00001 0.00007 -0.00001 0.00006 5.24518 R99 5.24596 -0.00001 0.00011 0.00025 0.00036 5.24632 R100 5.05033 -0.00002 0.00008 0.00014 0.00022 5.05055 R101 5.24575 0.00001 0.00009 0.00055 0.00064 5.24639 R102 5.24511 0.00001 0.00011 0.00022 0.00033 5.24543 R103 5.04948 -0.00003 0.00015 0.00000 0.00015 5.04963 R104 5.24527 -0.00001 0.00016 -0.00006 0.00010 5.24537 A1 1.96838 0.00001 0.00008 0.00005 0.00014 1.96852 A2 1.96856 -0.00001 -0.00003 -0.00039 -0.00041 1.96815 A3 1.84846 0.00000 -0.00004 0.00003 -0.00001 1.84846 A4 1.96800 0.00000 -0.00003 -0.00013 -0.00016 1.96784 A5 1.84891 0.00000 -0.00004 0.00016 0.00013 1.84904 A6 1.84863 0.00001 0.00005 0.00034 0.00039 1.84902 A7 1.70305 -0.00001 0.00008 0.00002 0.00011 1.70316 A8 1.70328 -0.00002 0.00005 -0.00016 -0.00011 1.70318 A9 1.91954 -0.00001 -0.00004 -0.00009 -0.00013 1.91941 A10 1.70287 -0.00001 0.00000 -0.00017 -0.00016 1.70271 A11 1.70232 0.00000 -0.00006 -0.00012 -0.00018 1.70214 A12 1.92004 -0.00002 -0.00007 -0.00015 -0.00022 1.91983 A13 1.70238 0.00000 0.00001 -0.00007 -0.00006 1.70233 A14 1.70324 -0.00001 0.00005 -0.00011 -0.00006 1.70319 A15 1.91982 -0.00001 -0.00004 0.00003 -0.00001 1.91981 A16 1.96463 0.00000 0.00021 0.00035 0.00056 1.96519 A17 2.18921 0.00001 -0.00006 -0.00003 -0.00009 2.18912 A18 2.07185 0.00000 -0.00020 -0.00032 -0.00052 2.07133 A19 1.68440 0.00000 0.00002 -0.00016 -0.00015 1.68425 A20 1.46914 -0.00001 0.00010 -0.00015 -0.00005 1.46909 A21 1.68491 0.00000 0.00003 0.00014 0.00017 1.68508 A22 1.73010 0.00000 0.00000 0.00011 0.00011 1.73021 A23 2.65869 0.00000 0.00000 0.00007 0.00007 2.65877 A24 1.96381 0.00001 0.00016 0.00040 0.00055 1.96436 A25 2.18942 0.00000 -0.00003 -0.00020 -0.00023 2.18920 A26 2.07207 -0.00001 -0.00020 -0.00031 -0.00051 2.07156 A27 1.68426 -0.00001 -0.00009 -0.00036 -0.00045 1.68381 A28 1.46940 -0.00002 0.00012 0.00007 0.00018 1.46958 A29 1.68486 0.00000 0.00013 0.00008 0.00021 1.68506 A30 1.73019 0.00000 0.00004 0.00017 0.00021 1.73040 A31 2.65859 0.00001 0.00009 0.00028 0.00036 2.65895 A32 1.96433 -0.00001 0.00012 0.00005 0.00017 1.96450 A33 2.18934 0.00000 0.00002 0.00000 0.00002 2.18936 A34 2.07175 0.00002 -0.00013 0.00000 -0.00013 2.07161 A35 1.96407 -0.00001 0.00003 -0.00003 0.00000 1.96407 A36 2.18942 0.00001 0.00004 0.00017 0.00020 2.18962 A37 2.07197 0.00000 -0.00007 -0.00002 -0.00010 2.07187 A38 1.96471 -0.00002 0.00014 0.00005 0.00019 1.96490 A39 2.18938 0.00002 0.00009 0.00027 0.00036 2.18973 A40 2.07158 -0.00001 -0.00017 -0.00030 -0.00046 2.07112 A41 1.68454 -0.00001 0.00007 -0.00003 0.00004 1.68458 A42 1.46932 -0.00001 0.00010 0.00010 0.00020 1.46952 A43 1.68471 0.00000 0.00001 -0.00017 -0.00016 1.68455 A44 1.73017 0.00000 0.00001 0.00019 0.00020 1.73037 A45 2.65885 0.00000 0.00010 0.00030 0.00040 2.65925 A46 1.96389 0.00000 0.00019 0.00042 0.00061 1.96449 A47 2.18927 0.00001 -0.00004 -0.00012 -0.00015 2.18912 A48 2.07214 -0.00001 -0.00021 -0.00033 -0.00054 2.07160 A49 1.82580 -0.00001 -0.00009 -0.00043 -0.00052 1.82529 A50 1.82567 0.00001 -0.00004 0.00000 -0.00003 1.82563 A51 1.82532 0.00000 -0.00004 -0.00027 -0.00031 1.82501 A52 1.98764 -0.00001 0.00002 0.00007 0.00009 1.98773 A53 1.98721 0.00000 0.00005 0.00021 0.00026 1.98747 A54 1.98750 0.00001 0.00006 0.00028 0.00034 1.98784 A55 2.02235 0.00000 0.00010 0.00014 0.00024 2.02258 A56 2.02310 0.00000 0.00012 0.00006 0.00018 2.02328 A57 1.81420 -0.00001 -0.00005 -0.00032 -0.00036 1.81383 A58 2.00569 0.00001 0.00000 0.00028 0.00028 2.00597 A59 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0.00033 0.00033 -0.53715 D389 -0.76713 -0.00001 0.00000 -0.00002 -0.00002 -0.76715 D390 2.93456 0.00000 0.00001 -0.00022 -0.00022 2.93434 D391 1.24750 -0.00002 -0.00002 -0.00055 -0.00057 1.24693 D392 -1.33400 -0.00001 -0.00001 -0.00075 -0.00076 -1.33477 D393 3.11886 0.00000 -0.00001 -0.00024 -0.00025 3.11861 D394 0.53736 0.00001 -0.00001 -0.00045 -0.00045 0.53691 D395 -0.77712 0.00000 -0.00029 -0.00035 -0.00064 -0.77776 D396 -3.11575 0.00000 0.00018 0.00026 0.00044 -3.11531 D397 1.35517 0.00000 0.00011 0.00038 0.00049 1.35566 D398 2.90502 0.00000 0.00001 -0.00018 -0.00017 2.90485 D399 0.56640 0.00000 0.00048 0.00043 0.00091 0.56731 D400 -1.24587 0.00001 0.00041 0.00056 0.00096 -1.24491 D401 -0.24447 0.00001 0.00000 -0.00018 -0.00018 -0.24465 D402 -2.31528 0.00001 -0.00007 -0.00021 -0.00029 -2.31556 D403 2.29777 0.00000 -0.00040 -0.00047 -0.00086 2.29690 D404 0.22696 0.00000 -0.00046 -0.00051 -0.00097 0.22599 D405 3.14136 0.00001 0.00015 0.00055 0.00071 -3.14112 D406 -3.14036 0.00000 0.00049 0.00095 0.00144 -3.13891 D407 -0.83042 0.00000 -0.00009 -0.00007 -0.00016 -0.83058 D408 -0.82894 -0.00001 0.00024 0.00033 0.00057 -0.82837 D409 0.83129 0.00000 0.00017 0.00034 0.00051 0.83179 D410 0.83276 0.00000 0.00050 0.00074 0.00124 0.83400 D411 0.77779 -0.00001 -0.00004 -0.00020 -0.00024 0.77755 D412 -2.90452 -0.00002 -0.00005 -0.00069 -0.00074 -2.90526 D413 -1.35488 -0.00001 -0.00028 -0.00041 -0.00069 -1.35557 D414 1.24600 -0.00001 -0.00029 -0.00090 -0.00119 1.24481 D415 3.11539 0.00000 -0.00039 -0.00036 -0.00075 3.11464 D416 -0.56692 -0.00001 -0.00040 -0.00085 -0.00125 -0.56817 D417 -1.05705 0.00000 -0.00009 -0.00005 -0.00014 -1.05719 D418 1.05593 0.00001 -0.00005 0.00003 -0.00001 1.05592 D419 0.24434 -0.00001 -0.00002 -0.00035 -0.00037 0.24396 D420 2.31511 -0.00001 0.00012 0.00002 0.00014 2.31525 D421 -2.29795 0.00000 0.00014 0.00045 0.00059 -2.29736 D422 -0.22718 0.00001 0.00027 0.00082 0.00110 -0.22608 D423 -0.77806 0.00000 -0.00023 -0.00033 -0.00056 -0.77862 D424 -3.11636 0.00000 0.00026 0.00018 0.00043 -3.11592 D425 1.35414 -0.00001 -0.00001 -0.00003 -0.00004 1.35410 D426 2.90560 0.00000 0.00001 0.00020 0.00021 2.90581 D427 0.56730 0.00000 0.00050 0.00070 0.00120 0.56850 D428 -1.24538 0.00000 0.00022 0.00050 0.00072 -1.24466 D429 -0.24372 0.00001 0.00007 0.00033 0.00039 -0.24333 D430 -2.31429 0.00001 -0.00001 0.00018 0.00017 -2.31413 D431 2.29707 0.00001 -0.00024 -0.00036 -0.00060 2.29647 D432 0.22650 0.00000 -0.00031 -0.00052 -0.00083 0.22567 D433 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14156 D434 -3.14094 -0.00001 -0.00023 -0.00045 -0.00068 3.14157 D435 -0.83134 0.00000 -0.00020 -0.00030 -0.00051 -0.83184 D436 -0.83073 -0.00001 -0.00043 -0.00067 -0.00110 -0.83183 D437 0.83095 0.00001 0.00003 -0.00002 0.00001 0.83096 D438 0.83156 0.00000 -0.00019 -0.00039 -0.00058 0.83097 D439 0.77666 0.00001 0.00004 0.00000 0.00005 0.77671 D440 -2.90520 0.00000 0.00008 0.00021 0.00029 -2.90491 D441 -1.35527 0.00001 -0.00017 -0.00032 -0.00049 -1.35576 D442 1.24606 0.00000 -0.00014 -0.00011 -0.00025 1.24580 D443 3.11524 0.00001 -0.00029 -0.00034 -0.00062 3.11462 D444 -0.56662 -0.00001 -0.00025 -0.00013 -0.00038 -0.56700 D445 1.05658 0.00000 0.00009 0.00014 0.00023 1.05681 D446 -1.05663 -0.00001 0.00004 -0.00010 -0.00006 -1.05669 D447 0.24464 -0.00001 0.00005 0.00030 0.00035 0.24499 D448 2.31557 -0.00002 0.00011 0.00020 0.00031 2.31588 D449 -2.29805 0.00000 0.00011 0.00015 0.00026 -2.29779 D450 -0.22712 -0.00001 0.00017 0.00005 0.00022 -0.22690 D451 -1.36090 0.00000 0.00024 0.00066 0.00090 -1.36000 D452 1.36117 0.00000 -0.00023 -0.00065 -0.00088 1.36029 D453 3.08867 0.00000 0.00000 -0.00029 -0.00029 3.08837 D454 -0.47245 0.00000 -0.00048 -0.00160 -0.00207 -0.47452 D455 0.47245 0.00000 0.00041 0.00120 0.00161 0.47406 D456 -3.08867 0.00000 -0.00006 -0.00011 -0.00017 -3.08884 D457 -1.36182 0.00000 0.00021 0.00070 0.00090 -1.36091 D458 1.36135 0.00001 -0.00018 -0.00021 -0.00039 1.36096 D459 0.47209 0.00000 0.00047 0.00163 0.00210 0.47419 D460 -3.08793 0.00001 0.00008 0.00072 0.00080 -3.08713 D461 3.08829 0.00000 0.00003 0.00000 0.00003 3.08832 D462 -0.47173 0.00000 -0.00036 -0.00091 -0.00127 -0.47300 D463 1.36149 0.00000 -0.00012 -0.00019 -0.00031 1.36119 D464 -1.36143 -0.00001 -0.00001 -0.00020 -0.00020 -1.36164 D465 -0.47216 0.00000 -0.00037 -0.00094 -0.00131 -0.47347 D466 3.08810 -0.00001 -0.00025 -0.00095 -0.00120 3.08689 D467 -3.08858 0.00001 0.00010 0.00075 0.00085 -3.08773 D468 0.47168 0.00000 0.00021 0.00074 0.00096 0.47263 D469 1.18197 0.00000 -0.00018 -0.00051 -0.00069 1.18127 D470 -0.45342 0.00000 -0.00005 -0.00062 -0.00067 -0.45409 D471 -1.53980 0.00000 0.00027 0.00076 0.00104 -1.53876 D472 3.10800 0.00000 0.00040 0.00065 0.00106 3.10905 D473 -1.18183 0.00000 0.00024 0.00104 0.00128 -1.18055 D474 0.45340 0.00000 0.00013 0.00090 0.00102 0.45442 D475 1.54007 0.00000 -0.00023 -0.00031 -0.00054 1.53953 D476 -3.10789 0.00000 -0.00034 -0.00045 -0.00079 -3.10868 D477 1.18259 0.00000 -0.00026 -0.00103 -0.00129 1.18130 D478 -0.45245 -0.00001 -0.00011 -0.00095 -0.00106 -0.45351 D479 -1.54056 0.00000 0.00011 -0.00008 0.00003 -1.54053 D480 3.10759 0.00000 0.00027 -0.00001 0.00026 3.10785 D481 -1.18286 0.00000 0.00019 0.00038 0.00057 -1.18230 D482 0.45274 -0.00001 0.00010 0.00029 0.00039 0.45313 D483 1.54021 0.00000 -0.00017 -0.00048 -0.00065 1.53956 D484 -3.10737 -0.00001 -0.00026 -0.00057 -0.00083 -3.10819 D485 -1.18258 0.00000 0.00006 0.00025 0.00031 -1.18227 D486 0.45283 -0.00001 -0.00009 -0.00011 -0.00020 0.45263 D487 1.54024 0.00000 -0.00003 0.00024 0.00021 1.54045 D488 -3.10754 0.00000 -0.00018 -0.00011 -0.00029 -3.10783 D489 1.18251 0.00000 -0.00003 -0.00028 -0.00031 1.18220 D490 -0.45284 0.00001 0.00021 0.00018 0.00039 -0.45245 D491 -1.54035 0.00000 0.00006 -0.00034 -0.00028 -1.54063 D492 3.10748 0.00000 0.00030 0.00012 0.00042 3.10790 D493 0.71865 0.00000 -0.00007 -0.00038 -0.00046 0.71819 D494 1.52233 0.00000 -0.00012 -0.00031 -0.00042 1.52191 D495 -1.16534 0.00000 -0.00045 -0.00088 -0.00133 -1.16667 D496 2.31008 0.00000 -0.00006 0.00002 -0.00004 2.31004 D497 3.11376 0.00000 -0.00010 0.00010 0.00000 3.11377 D498 0.42609 0.00000 -0.00044 -0.00047 -0.00091 0.42518 D499 -0.71811 -0.00001 0.00023 0.00022 0.00045 -0.71766 D500 -2.30934 0.00000 0.00024 0.00051 0.00075 -2.30859 D501 1.16545 0.00000 0.00052 0.00063 0.00115 1.16660 D502 -0.42578 0.00000 0.00053 0.00093 0.00146 -0.42432 D503 -1.52239 -0.00001 0.00012 -0.00005 0.00007 -1.52232 D504 -3.11362 0.00000 0.00013 0.00025 0.00038 -3.11324 D505 -0.71897 0.00000 0.00021 0.00024 0.00044 -0.71853 D506 -1.52257 0.00000 0.00022 0.00048 0.00070 -1.52187 D507 1.16512 0.00000 0.00037 0.00009 0.00046 1.16557 D508 -2.31042 0.00001 0.00019 0.00025 0.00043 -2.30998 D509 -3.11401 0.00001 0.00020 0.00049 0.00069 -3.11332 D510 -0.42633 0.00001 0.00035 0.00010 0.00045 -0.42588 D511 0.71862 0.00000 -0.00002 -0.00022 -0.00024 0.71838 D512 2.30956 -0.00001 -0.00012 -0.00024 -0.00036 2.30920 D513 -1.16518 0.00000 -0.00026 -0.00010 -0.00036 -1.16554 D514 0.42576 0.00000 -0.00036 -0.00011 -0.00048 0.42529 D515 1.52277 0.00000 -0.00013 -0.00045 -0.00058 1.52220 D516 3.11371 -0.00001 -0.00023 -0.00046 -0.00069 3.11302 D517 -0.71823 -0.00001 0.00010 0.00016 0.00026 -0.71797 D518 -1.52240 -0.00001 0.00015 0.00018 0.00033 -1.52208 D519 1.16563 0.00000 0.00042 0.00063 0.00105 1.16669 D520 -2.30974 0.00000 0.00002 0.00001 0.00002 -2.30971 D521 -3.11391 0.00000 0.00007 0.00002 0.00009 -3.11382 D522 -0.42587 0.00001 0.00034 0.00048 0.00082 -0.42505 D523 0.71859 0.00001 -0.00006 0.00007 0.00001 0.71860 D524 2.30986 0.00001 -0.00024 -0.00035 -0.00059 2.30927 D525 -1.16527 0.00000 -0.00033 -0.00033 -0.00066 -1.16592 D526 0.42600 -0.00001 -0.00050 -0.00075 -0.00126 0.42475 D527 1.52257 0.00002 -0.00002 0.00022 0.00021 1.52277 D528 3.11384 0.00001 -0.00019 -0.00020 -0.00039 3.11344 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005457 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-1.266955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.503614 -0.001232 0.001038 2 34 0 6.264842 -2.657416 0.293935 3 34 0 6.266623 1.581018 2.154842 4 34 0 6.267576 1.072861 -2.445285 5 48 0 4.921502 -0.641078 -4.018611 6 34 0 6.181769 -3.111339 -4.231628 7 48 0 4.371318 -4.237446 -5.770382 8 48 0 4.922470 3.391703 -2.250257 9 34 0 6.184203 5.219132 -0.575328 10 48 0 4.374297 7.114311 -0.787250 11 48 0 4.921328 3.800343 1.457174 12 48 0 4.918500 -3.646504 -1.811587 13 48 0 4.919649 0.251403 4.063000 14 34 0 6.180339 -2.112764 4.809844 15 48 0 4.369264 -2.878306 6.555425 16 48 0 4.918864 -3.163883 2.564487 17 34 0 2.477557 -0.000861 0.000250 18 48 0 1.776596 1.084309 -2.469703 19 48 0 1.774379 -2.682294 0.295767 20 48 0 1.775991 1.596968 2.174846 21 34 0 2.302384 4.250898 1.916731 22 48 0 1.627993 5.248307 -0.579286 23 34 0 1.963634 7.932541 -0.872954 24 34 0 2.302572 -0.466287 -4.639463 25 48 0 1.625558 -3.126349 -4.255378 26 34 0 1.960314 -4.726844 -6.430540 27 34 0 2.303462 3.730859 -2.797677 28 34 0 2.299870 -4.289725 -1.831758 29 34 0 2.299659 -3.786809 2.723416 30 48 0 1.624651 -2.123437 4.834967 31 34 0 1.958532 -3.208906 7.308004 32 34 0 2.300499 0.556385 4.630762 33 48 0 -2.073409 0.000811 -0.000404 34 34 0 -1.305398 1.070712 -2.438082 35 48 0 -2.526874 -0.616480 -4.170286 36 34 0 -1.316931 -3.074363 -4.186784 37 48 0 -2.713661 -4.420994 -6.022114 38 34 0 -1.307021 -2.645689 0.292076 39 48 0 -2.527494 -3.793798 -1.836568 40 34 0 -1.305387 1.576818 2.146052 41 48 0 -2.525585 3.921389 1.551448 42 34 0 -1.314466 5.163048 -0.570367 43 48 0 -2.711653 7.425315 -0.821602 44 48 0 -2.525534 3.488720 -2.369505 45 48 0 -2.527276 -3.304681 2.619565 46 34 0 -1.317938 -2.088057 4.756051 47 48 0 -2.716507 -3.002636 6.839530 48 48 0 -2.527172 0.308093 4.204168 49 34 0 -5.023892 0.001121 -0.000803 50 48 0 -5.456193 1.100613 -2.503684 51 48 0 -5.455603 -2.715894 0.299036 52 48 0 -5.453989 1.620017 2.202460 53 34 0 -5.167956 3.756978 -2.804635 54 48 0 -5.540868 5.395243 -0.595256 55 34 0 -5.190078 8.028573 -0.884142 56 34 0 -5.167572 4.278213 1.918114 57 34 0 -5.168674 -0.475537 -4.663505 58 48 0 -5.543473 -3.211092 -4.374141 59 34 0 -5.192341 -4.780601 -6.508698 60 34 0 -5.169287 -4.305944 -1.850463 61 34 0 -5.169902 -3.798477 2.743606 62 48 0 -5.543777 -2.179599 4.967188 63 34 0 -5.195314 -3.244968 7.392872 64 34 0 -5.169069 0.552825 4.653908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033021 0.0028439 0.0028437 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.6822816116 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11378449 A.U. after 9 cycles Convg = 0.7131D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88200. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000001775 0.000006097 -0.000044508 2 34 0.000001872 -0.000044228 0.000044143 3 34 0.000002471 -0.000012244 0.000043646 4 34 -0.000003008 0.000012213 0.000039911 5 48 -0.000000160 0.000014868 -0.000041691 6 34 0.000001224 -0.000021086 0.000017426 7 48 -0.000006581 0.000002242 0.000002810 8 48 0.000005804 0.000022437 0.000019406 9 34 0.000006459 -0.000032071 -0.000006040 10 48 0.000015278 0.000003289 -0.000021935 11 48 -0.000048683 0.000016394 -0.000021076 12 48 -0.000007895 0.000010885 -0.000041368 13 48 -0.000022497 0.000026323 -0.000045002 14 34 0.000024585 -0.000017211 0.000026298 15 48 -0.000001135 -0.000006150 0.000006843 16 48 -0.000010655 0.000001045 -0.000034911 17 34 0.000019737 0.000065004 0.000022437 18 48 -0.000011077 -0.000050611 -0.000010736 19 48 -0.000000364 -0.000016375 -0.000024990 20 48 0.000021123 -0.000029459 -0.000002208 21 34 -0.000033542 0.000027817 0.000038347 22 48 0.000006596 0.000024785 0.000044927 23 34 -0.000020322 -0.000028931 -0.000034919 24 34 0.000053425 -0.000000514 0.000046705 25 48 0.000037643 0.000017907 -0.000014462 26 34 -0.000026818 -0.000018461 0.000010953 27 34 0.000046760 -0.000000259 -0.000005815 28 34 -0.000067431 0.000018271 -0.000020614 29 34 0.000025850 0.000010310 -0.000025876 30 48 -0.000045677 -0.000007975 -0.000034496 31 34 0.000020527 0.000009902 0.000010717 32 34 -0.000007797 -0.000000500 0.000068959 33 48 0.000061349 -0.000096561 0.000008866 34 34 0.000012578 0.000004202 0.000031724 35 48 -0.000035839 0.000045666 -0.000064148 36 34 -0.000008051 -0.000062121 0.000015632 37 48 0.000004208 -0.000011000 -0.000000310 38 34 0.000005548 0.000016193 -0.000029179 39 48 0.000007564 0.000031561 0.000012379 40 34 -0.000067144 0.000036496 0.000007519 41 48 -0.000006286 0.000008872 -0.000022698 42 34 0.000006310 -0.000019423 -0.000015660 43 48 0.000025773 -0.000009720 -0.000009750 44 48 -0.000042322 0.000044774 -0.000001328 45 48 -0.000048711 0.000040942 0.000006427 46 34 0.000038720 -0.000003213 0.000026545 47 48 0.000036467 -0.000027471 0.000012332 48 48 0.000025796 0.000002966 -0.000030310 49 34 0.000010996 0.000032965 -0.000004056 50 48 -0.000039954 -0.000043885 0.000009168 51 48 -0.000000187 -0.000017050 0.000035750 52 48 0.000044055 -0.000000962 -0.000006653 53 34 0.000008441 -0.000006732 -0.000019575 54 48 -0.000013155 0.000006787 -0.000005245 55 34 -0.000010754 0.000008642 0.000023399 56 34 0.000022485 -0.000011511 0.000001337 57 34 0.000008452 0.000009748 0.000014898 58 48 -0.000018012 -0.000013241 0.000017863 59 34 0.000019276 0.000030014 -0.000026025 60 34 -0.000018898 -0.000013564 -0.000014159 61 34 0.000020508 0.000009738 0.000009970 62 48 0.000002255 -0.000014591 0.000002138 63 34 -0.000032998 0.000007563 -0.000023392 64 34 0.000004043 0.000010202 0.000023662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096561 RMS 0.000026918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046603 RMS 0.000009611 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 7.29D-06 DEPred=-1.27D-06 R=-5.75D+00 Trust test=-5.75D+00 RLast= 1.76D-02 DXMaxT set to 5.89D-02 ITU= -1 1 -1 -1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00248 0.00376 0.00775 0.00907 0.00937 Eigenvalues --- 0.00976 0.01325 0.01361 0.01382 0.01409 Eigenvalues --- 0.01411 0.01484 0.01497 0.01512 0.01561 Eigenvalues --- 0.01597 0.01761 0.01847 0.01992 0.02079 Eigenvalues --- 0.02109 0.02184 0.02205 0.02219 0.02344 Eigenvalues --- 0.02834 0.02969 0.03011 0.03048 0.03085 Eigenvalues --- 0.03131 0.03176 0.03269 0.03335 0.03398 Eigenvalues --- 0.03512 0.03633 0.03687 0.03713 0.03813 Eigenvalues --- 0.03823 0.03919 0.03933 0.04024 0.04042 Eigenvalues --- 0.04148 0.04192 0.04198 0.04272 0.04397 Eigenvalues --- 0.04655 0.04703 0.04727 0.04780 0.04920 Eigenvalues --- 0.05088 0.05168 0.05188 0.05305 0.05400 Eigenvalues --- 0.05420 0.05422 0.05488 0.05604 0.05633 Eigenvalues --- 0.05775 0.05887 0.05966 0.06002 0.06031 Eigenvalues --- 0.06118 0.06153 0.06164 0.06191 0.06198 Eigenvalues --- 0.06302 0.06370 0.06389 0.06391 0.06404 Eigenvalues --- 0.06428 0.06450 0.06477 0.06532 0.06543 Eigenvalues --- 0.06568 0.06604 0.06619 0.06640 0.06652 Eigenvalues --- 0.06666 0.06703 0.06727 0.06825 0.06852 Eigenvalues --- 0.06882 0.06901 0.06947 0.06970 0.07021 Eigenvalues --- 0.07076 0.07141 0.07187 0.07196 0.07230 Eigenvalues --- 0.07268 0.07285 0.07299 0.07322 0.07344 Eigenvalues --- 0.07356 0.07378 0.07394 0.07398 0.07519 Eigenvalues --- 0.07527 0.07582 0.07582 0.07641 0.07664 Eigenvalues --- 0.07709 0.07758 0.07786 0.07848 0.07862 Eigenvalues --- 0.07885 0.07955 0.07999 0.08017 0.08116 Eigenvalues --- 0.08230 0.08310 0.08458 0.08526 0.08558 Eigenvalues --- 0.08634 0.08648 0.08757 0.08821 0.08881 Eigenvalues --- 0.08885 0.08924 0.09012 0.09121 0.09230 Eigenvalues --- 0.09247 0.09272 0.09327 0.09466 0.09560 Eigenvalues --- 0.09711 0.09868 0.09934 0.10133 0.10249 Eigenvalues --- 0.10342 0.10439 0.10556 0.10662 0.10747 Eigenvalues --- 0.10938 0.10976 0.11113 0.11267 0.11346 Eigenvalues --- 0.11839 0.12046 0.12144 0.12551 0.12687 Eigenvalues --- 0.12718 0.13284 0.13423 0.13505 0.13615 Eigenvalues --- 0.13883 0.13898 0.14063 0.14426 0.14526 Eigenvalues --- 0.14962 0.15747 0.16203 0.16362 0.17288 Eigenvalues --- 0.18413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.78477891D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22787 -0.50462 -0.15758 0.38355 0.05078 Iteration 1 RMS(Cart)= 0.00038500 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25078 0.00001 0.00022 0.00003 0.00026 5.25103 R2 5.25214 -0.00002 -0.00013 -0.00015 -0.00028 5.25186 R3 5.25120 -0.00003 -0.00003 -0.00020 -0.00023 5.25097 R4 5.71842 0.00001 0.00075 -0.00023 0.00052 5.71894 R5 5.07917 0.00001 0.00022 -0.00011 0.00011 5.07928 R6 5.07896 0.00001 0.00002 0.00007 0.00008 5.07905 R7 5.07840 0.00003 0.00047 -0.00010 0.00036 5.07876 R8 5.07886 -0.00001 0.00003 0.00005 0.00009 5.07895 R9 5.07941 -0.00003 -0.00005 -0.00008 -0.00013 5.07928 R10 5.07924 0.00000 0.00036 -0.00022 0.00013 5.07938 R11 5.25597 0.00001 0.00034 -0.00006 0.00029 5.25625 R12 5.09694 -0.00003 -0.00030 -0.00007 -0.00038 5.09656 R13 4.96880 0.00001 0.00014 -0.00007 0.00007 4.96887 R14 5.25699 0.00000 -0.00008 0.00011 0.00002 5.25701 R15 6.28713 0.00001 0.00054 0.00003 0.00057 6.28770 R16 4.81352 0.00000 -0.00006 -0.00001 -0.00007 4.81346 R17 5.25631 0.00000 0.00009 -0.00004 0.00005 5.25636 R18 5.09662 -0.00001 -0.00021 0.00006 -0.00015 5.09647 R19 4.96835 0.00002 0.00004 0.00016 0.00021 4.96856 R20 5.25700 0.00000 0.00000 0.00008 0.00008 5.25708 R21 6.28669 0.00002 0.00076 0.00000 0.00077 6.28746 R22 4.81348 0.00000 0.00004 -0.00011 -0.00007 4.81340 R23 5.09633 0.00000 -0.00016 0.00013 -0.00003 5.09630 R24 5.09573 0.00001 0.00002 0.00015 0.00018 5.09591 R25 5.25616 0.00002 0.00023 0.00011 0.00034 5.25650 R26 5.09712 -0.00002 -0.00027 -0.00004 -0.00031 5.09681 R27 4.96862 0.00000 0.00022 -0.00025 -0.00003 4.96858 R28 5.25663 0.00001 0.00011 0.00003 0.00014 5.25677 R29 6.28535 0.00001 0.00077 -0.00013 0.00064 6.28599 R30 4.81317 0.00000 -0.00002 0.00006 0.00004 4.81320 R31 5.09649 0.00001 -0.00009 0.00008 -0.00001 5.09649 R32 5.26743 0.00000 0.00005 0.00008 0.00013 5.26756 R33 5.26819 -0.00003 -0.00053 0.00004 -0.00049 5.26771 R34 5.26896 -0.00002 -0.00029 -0.00009 -0.00038 5.26857 R35 5.13674 -0.00001 -0.00040 0.00002 -0.00038 5.13635 R36 5.13692 -0.00001 -0.00046 0.00008 -0.00038 5.13654 R37 5.82449 0.00002 0.00029 0.00001 0.00030 5.82479 R38 5.13586 0.00002 0.00009 0.00006 0.00014 5.13601 R39 5.13691 0.00000 -0.00015 0.00002 -0.00012 5.13679 R40 5.82342 -0.00001 0.00008 -0.00039 -0.00031 5.82310 R41 5.13611 -0.00003 -0.00057 0.00012 -0.00045 5.13567 R42 5.13694 0.00000 0.00000 -0.00014 -0.00014 5.13680 R43 5.82334 0.00000 0.00034 -0.00036 -0.00002 5.82332 R44 5.23687 -0.00001 0.00006 -0.00008 -0.00002 5.23685 R45 5.14200 0.00004 -0.00002 0.00030 0.00028 5.14228 R46 5.23702 -0.00003 -0.00036 -0.00010 -0.00046 5.23656 R47 5.56280 0.00000 0.00053 -0.00004 0.00049 5.56329 R48 5.23758 -0.00002 -0.00028 -0.00007 -0.00035 5.23722 R49 5.14234 0.00003 -0.00013 0.00027 0.00015 5.14249 R50 5.23767 -0.00004 -0.00045 -0.00015 -0.00059 5.23708 R51 5.56288 -0.00001 0.00037 -0.00005 0.00032 5.56319 R52 5.23733 -0.00003 -0.00007 -0.00022 -0.00029 5.23705 R53 5.14257 0.00002 -0.00024 0.00033 0.00009 5.14266 R54 5.23693 -0.00005 -0.00053 -0.00001 -0.00054 5.23639 R55 5.56309 -0.00002 0.00030 -0.00012 0.00018 5.56327 R56 5.23587 0.00000 0.00010 -0.00022 -0.00012 5.23575 R57 5.23589 -0.00002 -0.00056 0.00009 -0.00047 5.23542 R58 5.23728 -0.00003 -0.00045 -0.00023 -0.00068 5.23660 R59 5.57560 0.00002 -0.00006 0.00102 0.00096 5.57656 R60 5.11943 0.00001 0.00017 0.00014 0.00031 5.11975 R61 5.11980 0.00001 0.00013 0.00006 0.00019 5.11999 R62 5.17710 0.00003 0.00031 0.00023 0.00054 5.17764 R63 5.08552 -0.00002 0.00013 -0.00024 -0.00011 5.08541 R64 5.04692 0.00001 -0.00007 -0.00001 -0.00008 5.04683 R65 5.17749 0.00003 0.00061 0.00016 0.00076 5.17826 R66 6.59715 0.00000 -0.00103 0.00013 -0.00090 6.59625 R67 4.82156 0.00002 -0.00005 0.00016 0.00011 4.82166 R68 5.11932 0.00001 0.00009 0.00013 0.00022 5.11954 R69 5.11990 0.00002 0.00016 0.00013 0.00029 5.12019 R70 5.08528 -0.00001 -0.00011 -0.00004 -0.00015 5.08513 R71 5.11954 0.00001 0.00022 0.00007 0.00029 5.11983 R72 5.11912 0.00001 0.00014 0.00022 0.00036 5.11948 R73 5.17889 0.00000 0.00004 0.00007 0.00011 5.17901 R74 5.08539 -0.00002 0.00000 -0.00011 -0.00011 5.08528 R75 5.04706 0.00000 0.00008 -0.00012 -0.00004 5.04701 R76 5.17763 0.00003 0.00016 0.00023 0.00039 5.17802 R77 6.59427 0.00002 -0.00056 0.00001 -0.00055 6.59373 R78 4.82173 0.00000 -0.00007 -0.00001 -0.00009 4.82165 R79 5.08603 -0.00001 0.00008 -0.00030 -0.00022 5.08581 R80 5.17773 0.00004 0.00059 -0.00004 0.00055 5.17827 R81 5.08568 -0.00003 -0.00025 -0.00008 -0.00033 5.08535 R82 5.04714 0.00000 -0.00013 0.00003 -0.00011 5.04703 R83 5.17811 0.00002 0.00030 0.00016 0.00046 5.17857 R84 6.59417 0.00002 -0.00073 0.00020 -0.00053 6.59364 R85 4.82136 0.00001 -0.00001 0.00012 0.00011 4.82147 R86 5.08536 -0.00001 0.00010 -0.00005 0.00004 5.08540 R87 5.23020 0.00004 0.00048 -0.00009 0.00039 5.23059 R88 5.22961 0.00003 0.00020 0.00004 0.00024 5.22985 R89 5.23020 0.00003 0.00039 -0.00008 0.00031 5.23051 R90 5.08120 0.00001 -0.00005 0.00011 0.00006 5.08126 R91 5.08183 -0.00002 -0.00021 -0.00002 -0.00024 5.08159 R92 5.08143 0.00001 0.00010 -0.00001 0.00010 5.08152 R93 5.08106 0.00001 0.00008 0.00008 0.00016 5.08122 R94 5.08083 0.00000 -0.00005 0.00020 0.00015 5.08098 R95 5.08111 0.00000 -0.00003 0.00001 -0.00003 5.08108 R96 5.24525 0.00000 -0.00014 0.00005 -0.00009 5.24516 R97 5.04983 -0.00002 -0.00003 -0.00012 -0.00015 5.04968 R98 5.24518 0.00001 -0.00003 0.00019 0.00016 5.24534 R99 5.24632 -0.00001 -0.00033 0.00004 -0.00029 5.24603 R100 5.05055 -0.00004 -0.00021 -0.00023 -0.00043 5.05012 R101 5.24639 -0.00001 -0.00024 -0.00010 -0.00034 5.24605 R102 5.24543 0.00000 -0.00006 0.00005 -0.00001 5.24542 R103 5.04963 -0.00003 -0.00012 -0.00011 -0.00023 5.04940 R104 5.24537 -0.00001 -0.00032 0.00011 -0.00021 5.24516 A1 1.96852 0.00001 0.00008 -0.00012 -0.00004 1.96848 A2 1.96815 -0.00001 0.00007 -0.00029 -0.00023 1.96793 A3 1.84846 0.00000 -0.00003 0.00019 0.00016 1.84862 A4 1.96784 0.00000 0.00012 -0.00021 -0.00009 1.96775 A5 1.84904 0.00000 -0.00014 0.00020 0.00006 1.84910 A6 1.84902 0.00001 -0.00015 0.00033 0.00019 1.84921 A7 1.70316 -0.00001 -0.00037 0.00002 -0.00035 1.70281 A8 1.70318 -0.00002 -0.00031 -0.00014 -0.00045 1.70272 A9 1.91941 0.00000 -0.00005 -0.00001 -0.00006 1.91935 A10 1.70271 -0.00001 -0.00021 -0.00003 -0.00024 1.70247 A11 1.70214 0.00000 0.00005 -0.00007 -0.00002 1.70212 A12 1.91983 -0.00001 -0.00015 0.00000 -0.00015 1.91968 A13 1.70233 0.00000 0.00013 -0.00007 0.00006 1.70239 A14 1.70319 -0.00001 -0.00014 -0.00008 -0.00022 1.70297 A15 1.91981 0.00000 -0.00022 0.00010 -0.00013 1.91968 A16 1.96519 0.00000 -0.00047 0.00014 -0.00033 1.96485 A17 2.18912 0.00000 0.00012 -0.00005 0.00007 2.18920 A18 2.07133 0.00000 0.00026 -0.00010 0.00016 2.07149 A19 1.68425 0.00000 -0.00003 -0.00003 -0.00006 1.68419 A20 1.46909 -0.00001 -0.00021 -0.00007 -0.00028 1.46881 A21 1.68508 0.00000 -0.00013 -0.00004 -0.00017 1.68491 A22 1.73021 0.00000 -0.00008 0.00010 0.00003 1.73023 A23 2.65877 0.00001 -0.00018 0.00016 -0.00002 2.65875 A24 1.96436 0.00001 -0.00028 0.00015 -0.00012 1.96424 A25 2.18920 0.00000 0.00014 -0.00007 0.00008 2.18927 A26 2.07156 -0.00001 0.00027 -0.00009 0.00018 2.07174 A27 1.68381 0.00000 0.00010 -0.00009 0.00002 1.68383 A28 1.46958 -0.00002 -0.00039 -0.00011 -0.00050 1.46908 A29 1.68506 0.00000 -0.00014 -0.00004 -0.00018 1.68488 A30 1.73040 0.00000 -0.00009 0.00010 0.00002 1.73042 A31 2.65895 0.00000 -0.00020 0.00017 -0.00003 2.65892 A32 1.96450 0.00000 -0.00030 0.00003 -0.00026 1.96423 A33 2.18936 0.00000 0.00014 -0.00010 0.00005 2.18941 A34 2.07161 0.00002 0.00034 0.00006 0.00039 2.07201 A35 1.96407 -0.00001 -0.00025 -0.00007 -0.00031 1.96376 A36 2.18962 0.00001 0.00021 0.00004 0.00024 2.18986 A37 2.07187 0.00001 0.00027 0.00002 0.00028 2.07215 A38 1.96490 -0.00001 -0.00040 -0.00002 -0.00042 1.96448 A39 2.18973 0.00002 0.00009 0.00010 0.00019 2.18992 A40 2.07112 0.00000 0.00028 -0.00008 0.00020 2.07132 A41 1.68458 -0.00001 -0.00008 -0.00002 -0.00010 1.68448 A42 1.46952 -0.00001 -0.00027 -0.00005 -0.00032 1.46920 A43 1.68455 0.00000 -0.00009 -0.00003 -0.00013 1.68442 A44 1.73037 0.00000 -0.00007 0.00013 0.00005 1.73043 A45 2.65925 0.00001 -0.00023 0.00021 -0.00002 2.65924 A46 1.96449 0.00000 -0.00030 0.00013 -0.00017 1.96433 A47 2.18912 0.00001 0.00019 -0.00004 0.00016 2.18928 A48 2.07160 0.00000 0.00031 -0.00009 0.00023 2.07183 A49 1.82529 -0.00001 0.00007 -0.00027 -0.00020 1.82509 A50 1.82563 0.00001 0.00008 -0.00009 -0.00001 1.82562 A51 1.82501 0.00000 0.00010 -0.00012 -0.00002 1.82499 A52 1.98773 0.00000 -0.00005 0.00008 0.00003 1.98776 A53 1.98747 0.00000 -0.00009 0.00016 0.00007 1.98754 A54 1.98784 0.00000 -0.00005 0.00015 0.00010 1.98793 A55 2.02258 0.00000 -0.00008 -0.00002 -0.00010 2.02248 A56 2.02328 0.00000 -0.00006 -0.00001 -0.00007 2.02321 A57 1.81383 -0.00001 0.00003 -0.00012 -0.00008 1.81375 A58 2.00597 0.00000 0.00014 0.00004 0.00017 2.00614 A59 1.77130 0.00000 -0.00004 0.00006 0.00003 1.77133 A60 1.77148 0.00000 0.00001 0.00005 0.00006 1.77154 A61 2.02320 0.00000 -0.00014 0.00005 -0.00009 2.02311 A62 2.02277 -0.00001 -0.00009 -0.00009 -0.00018 2.02259 A63 1.81385 0.00000 0.00016 -0.00012 0.00004 1.81388 A64 2.00581 0.00001 0.00020 0.00000 0.00021 2.00602 A65 1.77157 0.00000 -0.00006 0.00007 0.00001 1.77158 A66 1.77125 0.00000 -0.00005 0.00010 0.00005 1.77130 A67 2.02281 -0.00001 -0.00006 -0.00004 -0.00010 2.02271 A68 2.02273 0.00000 -0.00013 0.00001 -0.00012 2.02262 A69 1.81375 0.00000 0.00006 -0.00008 -0.00003 1.81372 A70 2.00669 0.00001 0.00017 0.00007 0.00024 2.00693 A71 1.77130 -0.00001 -0.00006 -0.00005 -0.00011 1.77119 A72 1.77101 0.00000 0.00002 0.00009 0.00011 1.77111 A73 1.61194 0.00000 -0.00007 0.00010 0.00003 1.61197 A74 1.71426 -0.00001 -0.00018 -0.00001 -0.00019 1.71407 A75 1.97126 0.00002 0.00048 -0.00004 0.00044 1.97170 A76 1.62812 0.00001 0.00007 0.00002 0.00010 1.62822 A77 1.62670 -0.00001 0.00033 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0.00001 -0.00035 0.00050 0.00015 -3.08698 D461 3.08832 0.00000 0.00022 -0.00034 -0.00011 3.08820 D462 -0.47300 0.00001 0.00078 -0.00034 0.00044 -0.47256 D463 1.36119 0.00000 0.00031 -0.00017 0.00014 1.36133 D464 -1.36164 -0.00001 -0.00021 -0.00008 -0.00029 -1.36192 D465 -0.47347 0.00000 0.00090 -0.00059 0.00031 -0.47315 D466 3.08689 -0.00001 0.00039 -0.00050 -0.00011 3.08678 D467 -3.08773 0.00001 -0.00020 0.00028 0.00008 -3.08765 D468 0.47263 0.00000 -0.00072 0.00037 -0.00035 0.47228 D469 1.18127 0.00000 0.00051 -0.00033 0.00018 1.18145 D470 -0.45409 0.00001 0.00031 -0.00031 0.00000 -0.45410 D471 -1.53876 -0.00001 -0.00042 -0.00003 -0.00045 -1.53922 D472 3.10905 0.00000 -0.00062 -0.00001 -0.00063 3.10842 D473 -1.18055 -0.00001 -0.00069 0.00030 -0.00039 -1.18095 D474 0.45442 -0.00001 -0.00039 0.00026 -0.00013 0.45430 D475 1.53953 0.00000 0.00022 -0.00001 0.00021 1.53974 D476 -3.10868 0.00000 0.00053 -0.00005 0.00047 -3.10820 D477 1.18130 0.00000 0.00036 -0.00026 0.00010 1.18140 D478 -0.45351 0.00000 0.00012 -0.00022 -0.00010 -0.45361 D479 -1.54053 0.00000 -0.00015 -0.00025 -0.00040 -1.54093 D480 3.10785 -0.00001 -0.00039 -0.00021 -0.00060 3.10724 D481 -1.18230 0.00000 -0.00030 0.00019 -0.00011 -1.18241 D482 0.45313 -0.00001 -0.00015 0.00002 -0.00012 0.45301 D483 1.53956 0.00000 0.00020 0.00020 0.00040 1.53996 D484 -3.10819 -0.00001 0.00035 0.00004 0.00039 -3.10780 D485 -1.18227 0.00000 -0.00031 0.00030 -0.00001 -1.18228 D486 0.45263 0.00000 -0.00003 0.00023 0.00020 0.45283 D487 1.54045 0.00001 0.00018 0.00020 0.00038 1.54083 D488 -3.10783 0.00000 0.00047 0.00013 0.00060 -3.10723 D489 1.18220 0.00000 0.00042 -0.00021 0.00020 1.18240 D490 -0.45245 0.00001 0.00005 -0.00009 -0.00004 -0.45249 D491 -1.54063 0.00000 -0.00005 -0.00013 -0.00018 -1.54082 D492 3.10790 0.00000 -0.00042 -0.00001 -0.00043 3.10748 D493 0.71819 0.00001 0.00013 -0.00008 0.00005 0.71824 D494 1.52191 0.00001 0.00015 -0.00007 0.00007 1.52199 D495 -1.16667 0.00001 0.00076 -0.00008 0.00069 -1.16598 D496 2.31004 0.00000 0.00010 -0.00010 0.00000 2.31004 D497 3.11377 0.00000 0.00012 -0.00010 0.00002 3.11379 D498 0.42518 0.00000 0.00073 -0.00010 0.00063 0.42582 D499 -0.71766 0.00000 -0.00026 0.00007 -0.00019 -0.71785 D500 -2.30859 0.00000 -0.00039 0.00014 -0.00025 -2.30883 D501 1.16660 0.00000 -0.00078 0.00010 -0.00067 1.16593 D502 -0.42432 0.00000 -0.00090 0.00017 -0.00073 -0.42505 D503 -1.52232 0.00000 -0.00009 0.00008 -0.00001 -1.52233 D504 -3.11324 0.00000 -0.00021 0.00014 -0.00007 -3.11331 D505 -0.71853 0.00000 -0.00007 0.00011 0.00003 -0.71850 D506 -1.52187 -0.00001 -0.00011 0.00007 -0.00004 -1.52191 D507 1.16557 0.00000 -0.00046 0.00009 -0.00037 1.16520 D508 -2.30998 0.00001 -0.00012 0.00016 0.00004 -2.30994 D509 -3.11332 0.00000 -0.00016 0.00013 -0.00003 -3.11336 D510 -0.42588 0.00001 -0.00051 0.00015 -0.00037 -0.42625 D511 0.71838 0.00000 0.00016 -0.00006 0.00010 0.71847 D512 2.30920 0.00000 0.00024 -0.00016 0.00009 2.30929 D513 -1.16554 0.00000 0.00059 -0.00009 0.00050 -1.16504 D514 0.42529 0.00000 0.00067 -0.00018 0.00049 0.42578 D515 1.52220 0.00000 0.00020 -0.00005 0.00015 1.52235 D516 3.11302 0.00000 0.00029 -0.00015 0.00014 3.11316 D517 -0.71797 -0.00001 -0.00023 0.00001 -0.00022 -0.71819 D518 -1.52208 -0.00001 -0.00024 -0.00002 -0.00025 -1.52233 D519 1.16669 0.00000 -0.00071 0.00008 -0.00063 1.16606 D520 -2.30971 0.00000 -0.00017 0.00018 0.00000 -2.30971 D521 -3.11382 0.00000 -0.00018 0.00015 -0.00003 -3.11385 D522 -0.42505 0.00001 -0.00065 0.00025 -0.00040 -0.42546 D523 0.71860 0.00001 0.00007 0.00004 0.00011 0.71871 D524 2.30927 0.00000 0.00027 -0.00012 0.00015 2.30942 D525 -1.16592 0.00000 0.00050 -0.00006 0.00044 -1.16548 D526 0.42475 -0.00001 0.00069 -0.00021 0.00048 0.42523 D527 1.52277 0.00001 0.00005 0.00005 0.00010 1.52288 D528 3.11344 0.00001 0.00024 -0.00010 0.00014 3.11358 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002721 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.046066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.503439 -0.001315 -0.001004 2 34 0 -6.265237 -2.665139 0.211197 3 34 0 -6.266537 1.147455 -2.413838 4 34 0 -6.267792 1.513643 2.199405 5 48 0 -4.921749 0.126652 4.067268 6 34 0 -6.182671 -2.259339 4.740919 7 48 0 -4.372597 -3.076148 6.464367 8 48 0 -4.922403 3.754257 1.571443 9 34 0 -6.184600 5.234092 -0.417011 10 48 0 -4.374830 7.135572 -0.565519 11 48 0 -4.920753 3.458289 -2.145690 12 48 0 -4.918404 -3.239827 2.465136 13 48 0 -4.919335 -0.517228 -4.037847 14 34 0 -6.180962 -2.979429 -4.326419 15 48 0 -4.370218 -4.060140 -5.896861 16 48 0 -4.918810 -3.589046 -1.923596 17 34 0 -2.477105 -0.000926 -0.000322 18 48 0 -1.776593 1.529632 2.221541 19 48 0 -1.774128 -2.689848 0.214051 20 48 0 -1.775627 1.159221 -2.436502 21 34 0 -2.301810 3.814161 -2.681852 22 48 0 -1.627953 5.263915 -0.418273 23 34 0 -1.964269 7.955601 -0.633991 24 34 0 -2.302923 0.414736 4.643881 25 48 0 -1.626143 -2.269914 4.767912 26 34 0 -1.961781 -3.432360 7.205424 27 34 0 -2.303516 4.190389 2.045459 28 34 0 -2.299740 -3.867960 2.606235 29 34 0 -2.299683 -4.231050 -1.962526 30 48 0 -1.624906 -2.995262 -4.349521 31 34 0 -1.959591 -4.526475 -6.574216 32 34 0 -2.300252 -0.324982 -4.652570 33 48 0 2.072467 0.000838 0.000263 34 34 0 1.305564 1.510272 2.193413 35 48 0 2.526845 0.179037 4.212408 36 34 0 1.316528 -2.231949 4.691225 37 48 0 2.714673 -3.209178 6.746142 38 34 0 1.307109 -2.653479 0.210766 39 48 0 2.527093 -3.380636 2.517788 40 34 0 1.305740 1.144993 -2.404313 41 48 0 2.525626 3.559875 -2.261097 42 34 0 1.314776 5.178877 -0.410793 43 48 0 2.713532 7.447005 -0.589850 44 48 0 2.525808 3.872248 1.671087 45 48 0 2.527239 -3.738528 -1.951474 46 34 0 1.317791 -2.945895 -4.279090 47 48 0 2.717535 -4.235462 -6.152795 48 48 0 2.526947 -0.488406 -4.187554 49 34 0 5.023456 0.000914 0.000502 50 48 0 5.455622 1.551527 2.252202 51 48 0 5.454769 -2.724182 0.217253 52 48 0 5.453469 1.176562 -2.468105 53 34 0 5.168138 4.217201 2.048148 54 48 0 5.542083 5.410194 -0.429958 55 34 0 5.192009 8.050907 -0.641154 56 34 0 5.167545 3.840942 -2.688666 57 34 0 5.168704 0.409771 4.669874 58 48 0 5.543927 -2.331199 4.899883 59 34 0 5.193438 -3.470965 7.291504 60 34 0 5.168753 -3.881335 2.627659 61 34 0 5.169607 -4.247261 -1.980224 62 48 0 5.544281 -3.075081 -4.468285 63 34 0 5.196471 -4.577500 -6.650367 64 34 0 5.168917 -0.332743 -4.675055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033021 0.0028437 0.0028436 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.5978543649 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 5 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1836.11379422 A.U. after 24 cycles Convg = 0.6287D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88196. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000022319 0.000021135 -0.000032682 2 34 0.000001074 -0.000009178 0.000016024 3 34 -0.000038192 -0.000005902 0.000045857 4 34 -0.000027556 -0.000017842 -0.000023502 5 48 0.000030359 -0.000000279 -0.000026067 6 34 -0.000044875 -0.000003578 -0.000010013 7 48 0.000040645 0.000019454 0.000011135 8 48 0.000016997 0.000014095 0.000044504 9 34 -0.000022252 -0.000024680 0.000006839 10 48 0.000050322 0.000026039 -0.000020221 11 48 -0.000002268 -0.000010989 -0.000034284 12 48 0.000036915 -0.000028824 0.000009240 13 48 0.000008614 0.000034510 0.000006830 14 34 -0.000017517 -0.000004158 0.000023206 15 48 0.000051120 -0.000017782 -0.000017896 16 48 -0.000014425 0.000019007 -0.000037149 17 34 0.000015109 0.000035968 0.000014085 18 48 0.000004245 -0.000018923 -0.000027364 19 48 0.000072630 0.000011371 -0.000012702 20 48 0.000012641 -0.000004946 0.000056770 21 34 -0.000013876 -0.000044025 -0.000020503 22 48 0.000005261 0.000022166 0.000007698 23 34 -0.000021183 -0.000020367 -0.000011641 24 34 -0.000078066 0.000024133 0.000073715 25 48 0.000033020 0.000001366 -0.000027125 26 34 -0.000018834 -0.000021214 -0.000011496 27 34 -0.000002741 0.000037961 0.000023490 28 34 -0.000026075 -0.000016130 -0.000030759 29 34 0.000017111 0.000010757 -0.000007444 30 48 -0.000021870 0.000046982 0.000015997 31 34 -0.000006686 0.000006310 0.000036253 32 34 -0.000043062 -0.000059209 -0.000016317 33 48 0.000076925 -0.000053006 -0.000017103 34 34 -0.000014896 0.000013521 -0.000023194 35 48 -0.000005172 -0.000022772 -0.000049092 36 34 0.000006567 -0.000037842 0.000000516 37 48 -0.000021665 0.000011384 0.000018337 38 34 -0.000004552 0.000005230 0.000009935 39 48 -0.000003685 0.000036443 0.000061462 40 34 -0.000056347 -0.000001121 0.000039390 41 48 0.000005964 -0.000009152 -0.000045839 42 34 0.000013544 0.000002069 -0.000019914 43 48 0.000039176 -0.000008355 -0.000001231 44 48 -0.000030666 0.000046414 0.000042593 45 48 -0.000004575 -0.000006997 -0.000070374 46 34 0.000002923 -0.000000398 0.000006070 47 48 0.000034388 -0.000039442 -0.000010095 48 48 -0.000018841 0.000044862 0.000026315 49 34 -0.000036402 0.000023220 0.000003036 50 48 -0.000000819 -0.000077351 -0.000000848 51 48 -0.000004836 -0.000018456 0.000023978 52 48 -0.000006824 0.000042645 0.000006249 53 34 -0.000002690 -0.000029084 -0.000012431 54 48 0.000027508 0.000010682 0.000006606 55 34 -0.000034328 -0.000002351 0.000009400 56 34 -0.000023160 -0.000003991 -0.000013671 57 34 -0.000005353 0.000023609 0.000020847 58 48 0.000023839 -0.000048000 0.000021926 59 34 0.000042728 0.000022172 -0.000050908 60 34 -0.000027110 0.000015491 -0.000048922 61 34 -0.000004951 -0.000006089 0.000037342 62 48 -0.000012514 0.000039150 -0.000013972 63 34 0.000007013 0.000020915 0.000029393 64 34 0.000019906 -0.000016630 -0.000010278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078066 RMS 0.000028428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062953 RMS 0.000010436 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.73D-06 DEPred=-4.05D-07 R= 2.40D+01 SS= 1.41D+00 RLast= 8.34D-03 DXNew= 9.9001D-02 2.5015D-02 Trust test= 2.40D+01 RLast= 8.34D-03 DXMaxT set to 5.89D-02 ITU= 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00184 0.00497 0.00728 0.00794 0.00961 Eigenvalues --- 0.00982 0.01151 0.01355 0.01370 0.01388 Eigenvalues --- 0.01459 0.01483 0.01505 0.01521 0.01566 Eigenvalues --- 0.01615 0.01768 0.01782 0.01881 0.02050 Eigenvalues --- 0.02108 0.02144 0.02197 0.02236 0.02346 Eigenvalues --- 0.02803 0.02966 0.03016 0.03035 0.03062 Eigenvalues --- 0.03105 0.03173 0.03269 0.03366 0.03422 Eigenvalues --- 0.03442 0.03572 0.03680 0.03715 0.03763 Eigenvalues --- 0.03821 0.03826 0.03931 0.03939 0.04037 Eigenvalues --- 0.04090 0.04165 0.04199 0.04307 0.04429 Eigenvalues --- 0.04664 0.04715 0.04739 0.04811 0.05029 Eigenvalues --- 0.05073 0.05161 0.05227 0.05306 0.05397 Eigenvalues --- 0.05420 0.05422 0.05494 0.05610 0.05630 Eigenvalues --- 0.05781 0.05881 0.05939 0.05968 0.06031 Eigenvalues --- 0.06033 0.06148 0.06170 0.06192 0.06205 Eigenvalues --- 0.06243 0.06317 0.06387 0.06391 0.06402 Eigenvalues --- 0.06416 0.06439 0.06467 0.06536 0.06540 Eigenvalues --- 0.06545 0.06577 0.06607 0.06637 0.06654 Eigenvalues --- 0.06673 0.06702 0.06729 0.06801 0.06853 Eigenvalues --- 0.06869 0.06889 0.06935 0.06978 0.07022 Eigenvalues --- 0.07084 0.07102 0.07176 0.07206 0.07249 Eigenvalues --- 0.07272 0.07277 0.07310 0.07333 0.07341 Eigenvalues --- 0.07362 0.07378 0.07391 0.07460 0.07519 Eigenvalues --- 0.07521 0.07566 0.07600 0.07647 0.07670 Eigenvalues --- 0.07692 0.07736 0.07770 0.07819 0.07867 Eigenvalues --- 0.07912 0.07970 0.07989 0.08027 0.08079 Eigenvalues --- 0.08246 0.08326 0.08457 0.08520 0.08556 Eigenvalues --- 0.08635 0.08656 0.08804 0.08827 0.08872 Eigenvalues --- 0.08896 0.08950 0.08992 0.09136 0.09235 Eigenvalues --- 0.09263 0.09297 0.09432 0.09534 0.09562 Eigenvalues --- 0.09754 0.09874 0.09992 0.10173 0.10328 Eigenvalues --- 0.10416 0.10455 0.10602 0.10676 0.10750 Eigenvalues --- 0.10936 0.11034 0.11218 0.11319 0.11470 Eigenvalues --- 0.11804 0.12069 0.12239 0.12676 0.12705 Eigenvalues --- 0.13090 0.13317 0.13434 0.13544 0.13804 Eigenvalues --- 0.13859 0.13906 0.14032 0.14488 0.14643 Eigenvalues --- 0.15264 0.16180 0.16348 0.16804 0.17860 Eigenvalues --- 0.26428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.01796154D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.43472 0.63887 -0.55054 -0.13620 0.61315 Iteration 1 RMS(Cart)= 0.00042162 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25103 0.00000 0.00014 0.00005 0.00019 5.25123 R2 5.25186 -0.00004 -0.00011 -0.00038 -0.00049 5.25137 R3 5.25097 0.00002 0.00000 -0.00010 -0.00010 5.25087 R4 5.71894 0.00000 0.00094 -0.00036 0.00059 5.71953 R5 5.07928 -0.00002 0.00009 -0.00016 -0.00007 5.07921 R6 5.07905 0.00001 -0.00002 0.00018 0.00016 5.07920 R7 5.07876 0.00002 0.00026 0.00008 0.00034 5.07909 R8 5.07895 0.00001 -0.00014 0.00026 0.00011 5.07906 R9 5.07928 -0.00002 -0.00013 -0.00011 -0.00024 5.07904 R10 5.07938 -0.00002 0.00021 -0.00031 -0.00010 5.07928 R11 5.25625 0.00001 0.00031 -0.00006 0.00025 5.25650 R12 5.09656 0.00001 -0.00024 -0.00008 -0.00032 5.09625 R13 4.96887 -0.00003 0.00002 -0.00010 -0.00007 4.96880 R14 5.25701 0.00001 -0.00014 0.00020 0.00006 5.25707 R15 6.28770 -0.00001 0.00056 -0.00005 0.00051 6.28821 R16 4.81346 0.00000 -0.00012 -0.00001 -0.00012 4.81333 R17 5.25636 0.00001 0.00021 -0.00009 0.00013 5.25649 R18 5.09647 0.00001 -0.00020 0.00003 -0.00017 5.09630 R19 4.96856 0.00002 -0.00009 0.00030 0.00021 4.96877 R20 5.25708 -0.00001 -0.00014 0.00010 -0.00004 5.25704 R21 6.28746 0.00001 0.00095 0.00002 0.00096 6.28842 R22 4.81340 0.00000 0.00003 -0.00013 -0.00010 4.81331 R23 5.09630 -0.00001 -0.00018 0.00017 0.00000 5.09630 R24 5.09591 0.00002 0.00010 0.00023 0.00033 5.09624 R25 5.25650 -0.00001 0.00013 0.00013 0.00026 5.25676 R26 5.09681 -0.00002 -0.00026 -0.00008 -0.00034 5.09648 R27 4.96858 0.00001 0.00011 -0.00018 -0.00007 4.96851 R28 5.25677 -0.00001 0.00009 -0.00002 0.00007 5.25684 R29 6.28599 0.00003 0.00117 0.00001 0.00118 6.28718 R30 4.81320 0.00001 -0.00006 0.00012 0.00005 4.81326 R31 5.09649 -0.00001 -0.00008 0.00005 -0.00003 5.09645 R32 5.26756 0.00001 -0.00019 0.00025 0.00006 5.26762 R33 5.26771 -0.00002 -0.00031 -0.00024 -0.00055 5.26716 R34 5.26857 -0.00003 -0.00032 -0.00027 -0.00059 5.26798 R35 5.13635 0.00004 -0.00008 0.00011 0.00004 5.13639 R36 5.13654 -0.00002 -0.00018 -0.00011 -0.00029 5.13625 R37 5.82479 -0.00002 -0.00091 0.00035 -0.00055 5.82424 R38 5.13601 0.00002 0.00019 0.00013 0.00032 5.13633 R39 5.13679 -0.00001 -0.00001 -0.00014 -0.00016 5.13663 R40 5.82310 0.00000 -0.00081 0.00014 -0.00067 5.82244 R41 5.13567 0.00003 -0.00004 0.00009 0.00005 5.13571 R42 5.13680 -0.00002 0.00004 -0.00032 -0.00028 5.13653 R43 5.82332 0.00003 -0.00031 0.00030 -0.00002 5.82330 R44 5.23685 -0.00002 0.00014 -0.00020 -0.00005 5.23679 R45 5.14228 0.00002 -0.00015 0.00044 0.00028 5.14257 R46 5.23656 0.00000 0.00003 -0.00021 -0.00018 5.23638 R47 5.56329 0.00000 0.00081 -0.00031 0.00050 5.56380 R48 5.23722 -0.00006 -0.00019 -0.00043 -0.00061 5.23661 R49 5.14249 0.00001 -0.00015 0.00034 0.00019 5.14267 R50 5.23708 -0.00001 -0.00018 -0.00028 -0.00046 5.23662 R51 5.56319 -0.00002 0.00054 -0.00033 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-1.16474 D514 0.42578 0.00000 0.00084 -0.00053 0.00031 0.42609 D515 1.52235 0.00001 0.00034 -0.00003 0.00031 1.52265 D516 3.11316 0.00001 0.00052 -0.00020 0.00032 3.11348 D517 -0.71819 0.00000 -0.00026 0.00001 -0.00025 -0.71844 D518 -1.52233 0.00000 -0.00027 0.00000 -0.00028 -1.52261 D519 1.16606 0.00000 -0.00093 0.00013 -0.00080 1.16526 D520 -2.30971 0.00001 -0.00027 0.00031 0.00004 -2.30967 D521 -3.11385 0.00001 -0.00028 0.00029 0.00001 -3.11384 D522 -0.42546 0.00000 -0.00094 0.00043 -0.00051 -0.42597 D523 0.71871 0.00000 0.00006 0.00006 0.00012 0.71883 D524 2.30942 -0.00001 0.00046 -0.00014 0.00031 2.30973 D525 -1.16548 0.00000 0.00066 -0.00014 0.00052 -1.16496 D526 0.42523 0.00000 0.00106 -0.00035 0.00071 0.42594 D527 1.52288 -0.00001 -0.00002 -0.00001 -0.00003 1.52285 D528 3.11358 -0.00001 0.00038 -0.00022 0.00016 3.11375 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003128 0.001800 NO RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-8.857954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.503388 0.001591 0.000027 2 34 0 6.265494 2.061913 1.701840 3 34 0 6.266557 0.444690 -2.635036 4 34 0 6.267549 -2.501544 0.933418 5 48 0 4.921373 -2.437104 3.258812 6 34 0 6.183214 -0.869139 5.178879 7 48 0 4.373635 -1.187984 7.059669 8 48 0 4.921830 -3.976008 -0.866433 9 34 0 6.185047 -4.047989 -3.343627 10 48 0 4.375755 -5.520147 -4.557196 11 48 0 4.920557 -1.602117 -3.740847 12 48 0 4.918375 1.239233 3.877325 13 48 0 4.919278 2.739801 -3.010741 14 34 0 6.181652 4.921851 -1.834622 15 48 0 4.371552 6.708369 -2.501489 16 48 0 4.918448 4.042644 0.482646 17 34 0 2.476743 0.001068 0.000196 18 48 0 1.776142 -2.527172 0.942186 19 48 0 1.773737 2.080440 1.717986 20 48 0 1.775304 0.448147 -2.660511 21 34 0 2.301642 -1.585950 -4.384263 22 48 0 1.628031 -4.072279 -3.362541 23 34 0 1.965369 -6.154000 -5.082502 24 34 0 2.302601 -3.003259 3.565931 25 48 0 1.626524 -0.875922 5.207978 26 34 0 1.963049 -1.322531 7.871289 27 34 0 2.303074 -4.605340 -0.728446 28 34 0 2.299535 1.672726 4.353321 29 34 0 2.299433 4.591256 0.819101 30 48 0 1.625198 4.948964 -1.844850 31 34 0 1.961011 7.479332 -2.788644 32 34 0 2.300270 2.934948 -3.624089 33 48 0 -2.072372 -0.000712 -0.000276 34 34 0 -1.305723 -2.495184 0.930337 35 48 0 -2.526369 -2.563475 3.348191 36 34 0 -1.316267 -0.862887 5.123748 37 48 0 -2.715873 -1.240941 7.366678 38 34 0 -1.307151 2.052701 1.694727 39 48 0 -2.526702 1.325212 4.002127 40 34 0 -1.306054 0.441307 -2.625961 41 48 0 -2.525612 -1.619198 -3.894152 42 34 0 -1.314973 -4.006983 -3.307931 43 48 0 -2.715052 -5.761110 -4.755517 44 48 0 -2.525724 -4.130377 -0.852632 45 48 0 -2.527189 4.181685 0.545545 46 34 0 -1.317643 4.868450 -1.815705 47 48 0 -2.718475 6.998738 -2.610868 48 48 0 -2.526764 2.802574 -3.150128 49 34 0 -5.023582 -0.000914 0.000027 50 48 0 -5.454294 -2.563081 0.955197 51 48 0 -5.453973 2.107235 1.740952 52 48 0 -5.453318 0.452307 -2.696648 53 34 0 -5.167742 -4.629576 -0.741087 54 48 0 -5.543015 -4.184666 -3.454953 55 34 0 -5.193662 -6.226979 -5.142232 56 34 0 -5.167578 -1.603920 -4.405495 57 34 0 -5.168225 -3.014492 3.590408 58 48 0 -5.544037 -0.901104 5.350329 59 34 0 -5.194820 -1.339638 7.962957 60 34 0 -5.168469 1.671986 4.379057 61 34 0 -5.169296 4.615428 0.814477 62 48 0 -5.544935 5.081982 -1.895919 63 34 0 -5.197547 7.564364 -2.821456 64 34 0 -5.168814 2.954623 -3.638542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033020 0.0028435 0.0028435 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.5187870514 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88190. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 6 forward-backward iterations EnCoef did 11 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1836.11373651 A.U. after 26 cycles Convg = 0.4776D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88190. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000012420 -0.000010389 0.000017403 2 34 0.000015141 0.000024877 0.000017254 3 34 0.000017839 -0.000018730 -0.000018259 4 34 0.000001786 0.000007887 -0.000012876 5 48 0.000002548 -0.000015682 -0.000019541 6 34 -0.000044551 0.000006507 0.000012871 7 48 0.000031513 -0.000022995 -0.000009269 8 48 -0.000025147 -0.000028551 0.000036525 9 34 0.000009264 -0.000002312 -0.000004794 10 48 -0.000003072 0.000009062 -0.000005225 11 48 -0.000014558 0.000040632 -0.000005351 12 48 0.000012318 0.000011105 -0.000004306 13 48 -0.000000051 -0.000017272 0.000006100 14 34 -0.000000425 -0.000020837 -0.000002901 15 48 -0.000005620 0.000036621 -0.000008394 16 48 -0.000059370 -0.000017267 -0.000015102 17 34 -0.000049171 0.000005626 -0.000044835 18 48 0.000032953 -0.000000751 0.000038356 19 48 0.000013561 -0.000022965 0.000049629 20 48 0.000008485 0.000026943 0.000003181 21 34 0.000011345 0.000007825 -0.000049779 22 48 0.000038161 0.000025707 0.000006964 23 34 0.000005922 -0.000002007 -0.000006442 24 34 -0.000034868 -0.000011582 -0.000012341 25 48 0.000020684 0.000020315 0.000005984 26 34 -0.000007897 -0.000009834 -0.000004380 27 34 -0.000021540 -0.000032289 0.000052866 28 34 -0.000000086 -0.000000929 -0.000015409 29 34 0.000007703 -0.000014872 -0.000001315 30 48 -0.000012400 0.000020062 0.000027956 31 34 0.000007007 -0.000009164 0.000019539 32 34 0.000027246 -0.000013084 -0.000054407 33 48 0.000053370 -0.000039355 -0.000017551 34 34 -0.000038498 -0.000013896 -0.000026341 35 48 0.000019860 0.000006109 -0.000008566 36 34 0.000047313 -0.000025968 -0.000023270 37 48 -0.000013064 0.000010884 0.000002725 38 34 0.000003196 0.000046786 0.000034861 39 48 -0.000036751 -0.000031505 0.000040264 40 34 -0.000044370 0.000043079 -0.000015629 41 48 -0.000011153 -0.000023295 0.000032500 42 34 -0.000004184 0.000009372 0.000009654 43 48 0.000012207 -0.000008002 -0.000011055 44 48 -0.000017436 0.000008387 0.000003404 45 48 -0.000027085 -0.000008726 -0.000002065 46 34 -0.000010428 0.000020869 -0.000013570 47 48 0.000020523 -0.000011278 0.000009275 48 48 0.000042775 0.000008291 0.000005971 49 34 -0.000031253 -0.000029965 -0.000023258 50 48 0.000043194 0.000016649 0.000031818 51 48 0.000020618 -0.000001161 -0.000007923 52 48 -0.000037306 -0.000011749 0.000017579 53 34 -0.000026737 0.000004205 0.000004240 54 48 0.000018922 0.000020187 0.000007622 55 34 0.000002522 -0.000011308 -0.000003060 56 34 0.000005611 0.000000388 -0.000010320 57 34 -0.000033285 0.000027805 -0.000031629 58 48 0.000010879 0.000005724 0.000011768 59 34 -0.000000613 0.000004336 0.000005521 60 34 0.000032894 0.000020135 -0.000016727 61 34 -0.000011219 0.000014842 -0.000014973 62 48 -0.000005066 -0.000006635 0.000011373 63 34 0.000003318 -0.000005525 0.000000051 64 34 0.000014109 -0.000011339 -0.000002393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059370 RMS 0.000022043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048350 RMS 0.000008347 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 5.77D-05 DEPred=-8.86D-07 R=-6.51D+01 Trust test=-6.51D+01 RLast= 1.03D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00259 0.00285 0.00753 0.00793 0.00940 Eigenvalues --- 0.00985 0.01022 0.01360 0.01389 0.01392 Eigenvalues --- 0.01437 0.01484 0.01510 0.01543 0.01563 Eigenvalues --- 0.01602 0.01650 0.01846 0.01855 0.02055 Eigenvalues --- 0.02111 0.02138 0.02222 0.02228 0.02343 Eigenvalues --- 0.02758 0.02973 0.02990 0.03011 0.03064 Eigenvalues --- 0.03099 0.03210 0.03272 0.03307 0.03415 Eigenvalues --- 0.03506 0.03586 0.03679 0.03710 0.03794 Eigenvalues --- 0.03824 0.03893 0.03937 0.03951 0.04069 Eigenvalues --- 0.04117 0.04173 0.04208 0.04282 0.04433 Eigenvalues --- 0.04677 0.04695 0.04758 0.04797 0.04874 Eigenvalues --- 0.05121 0.05150 0.05212 0.05280 0.05397 Eigenvalues --- 0.05421 0.05429 0.05495 0.05593 0.05628 Eigenvalues --- 0.05724 0.05810 0.05964 0.05966 0.06003 Eigenvalues --- 0.06033 0.06160 0.06167 0.06190 0.06199 Eigenvalues --- 0.06288 0.06306 0.06388 0.06395 0.06409 Eigenvalues --- 0.06439 0.06459 0.06482 0.06527 0.06542 Eigenvalues --- 0.06576 0.06592 0.06610 0.06643 0.06671 Eigenvalues --- 0.06679 0.06719 0.06775 0.06816 0.06848 Eigenvalues --- 0.06872 0.06912 0.06940 0.06994 0.07055 Eigenvalues --- 0.07090 0.07131 0.07200 0.07226 0.07273 Eigenvalues --- 0.07278 0.07307 0.07319 0.07335 0.07340 Eigenvalues --- 0.07367 0.07393 0.07429 0.07513 0.07522 Eigenvalues --- 0.07541 0.07582 0.07621 0.07664 0.07682 Eigenvalues --- 0.07703 0.07739 0.07790 0.07823 0.07893 Eigenvalues --- 0.07919 0.07952 0.07994 0.08032 0.08130 Eigenvalues --- 0.08305 0.08422 0.08461 0.08521 0.08561 Eigenvalues --- 0.08652 0.08706 0.08791 0.08843 0.08874 Eigenvalues --- 0.08939 0.08980 0.09111 0.09147 0.09239 Eigenvalues --- 0.09263 0.09379 0.09537 0.09553 0.09577 Eigenvalues --- 0.09790 0.09900 0.10146 0.10327 0.10356 Eigenvalues --- 0.10438 0.10451 0.10645 0.10749 0.10933 Eigenvalues --- 0.10957 0.11205 0.11237 0.11332 0.11752 Eigenvalues --- 0.11974 0.12150 0.12528 0.12680 0.12786 Eigenvalues --- 0.13101 0.13328 0.13495 0.13558 0.13800 Eigenvalues --- 0.13883 0.14038 0.14191 0.14513 0.14671 Eigenvalues --- 0.15270 0.16212 0.16294 0.17298 0.18613 Eigenvalues --- 0.21590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.25453182D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96307 0.57415 -0.61365 0.23960 -0.16317 Iteration 1 RMS(Cart)= 0.00034097 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25123 0.00000 0.00015 -0.00002 0.00013 5.25135 R2 5.25137 0.00002 -0.00015 -0.00012 -0.00028 5.25110 R3 5.25087 0.00001 -0.00011 0.00000 -0.00011 5.25076 R4 5.71953 0.00002 0.00029 -0.00015 0.00014 5.71967 R5 5.07921 0.00000 0.00005 -0.00016 -0.00012 5.07909 R6 5.07920 -0.00003 0.00005 -0.00020 -0.00015 5.07905 R7 5.07909 0.00001 0.00018 0.00027 0.00045 5.07954 R8 5.07906 0.00000 0.00001 0.00020 0.00021 5.07926 R9 5.07904 0.00000 -0.00008 -0.00008 -0.00015 5.07889 R10 5.07928 -0.00003 0.00006 -0.00036 -0.00029 5.07898 R11 5.25650 0.00000 0.00016 0.00000 0.00015 5.25665 R12 5.09625 0.00001 -0.00019 0.00010 -0.00009 5.09616 R13 4.96880 -0.00004 0.00004 -0.00022 -0.00018 4.96861 R14 5.25707 0.00002 0.00002 0.00029 0.00032 5.25739 R15 6.28821 0.00001 0.00025 -0.00007 0.00017 6.28838 R16 4.81333 0.00000 -0.00003 -0.00001 -0.00004 4.81329 R17 5.25649 0.00001 0.00002 0.00007 0.00010 5.25659 R18 5.09630 0.00000 -0.00005 -0.00014 -0.00018 5.09612 R19 4.96877 0.00000 0.00008 0.00028 0.00037 4.96914 R20 5.25704 0.00001 0.00006 -0.00004 0.00002 5.25706 R21 6.28842 0.00000 0.00037 -0.00023 0.00014 6.28856 R22 4.81331 -0.00001 -0.00003 -0.00007 -0.00010 4.81320 R23 5.09630 -0.00001 -0.00002 0.00008 0.00006 5.09635 R24 5.09624 0.00000 0.00008 0.00017 0.00025 5.09649 R25 5.25676 0.00000 0.00017 0.00014 0.00032 5.25708 R26 5.09648 0.00001 -0.00017 0.00006 -0.00011 5.09636 R27 4.96851 0.00002 0.00002 0.00010 0.00012 4.96863 R28 5.25684 0.00002 0.00006 0.00000 0.00006 5.25690 R29 6.28718 -0.00002 0.00027 -0.00026 0.00000 6.28718 R30 4.81326 -0.00001 0.00001 0.00003 0.00004 4.81330 R31 5.09645 -0.00001 0.00001 -0.00020 -0.00019 5.09627 R32 5.26762 -0.00002 0.00003 0.00026 0.00029 5.26791 R33 5.26716 0.00002 -0.00015 -0.00037 -0.00052 5.26663 R34 5.26798 0.00003 -0.00020 0.00034 0.00014 5.26812 R35 5.13639 0.00000 -0.00021 0.00030 0.00009 5.13648 R36 5.13625 -0.00002 -0.00019 -0.00042 -0.00062 5.13563 R37 5.82424 0.00002 0.00015 0.00055 0.00070 5.82494 R38 5.13633 -0.00001 0.00006 0.00020 0.00027 5.13660 R39 5.13663 -0.00001 -0.00004 -0.00026 -0.00030 5.13633 R40 5.82244 0.00001 -0.00020 -0.00003 -0.00023 5.82221 R41 5.13571 0.00001 -0.00021 0.00015 -0.00006 5.13565 R42 5.13653 0.00000 -0.00011 0.00002 -0.00009 5.13644 R43 5.82330 -0.00001 -0.00001 0.00013 0.00012 5.82342 R44 5.23679 -0.00002 -0.00003 -0.00040 -0.00043 5.23637 R45 5.14257 0.00001 0.00016 0.00054 0.00070 5.14326 R46 5.23638 0.00005 -0.00022 0.00032 0.00010 5.23648 R47 5.56380 -0.00001 0.00024 -0.00045 -0.00022 5.56358 R48 5.23661 0.00000 -0.00013 -0.00086 -0.00100 5.23561 R49 5.14267 0.00001 0.00010 0.00031 0.00040 5.14307 R50 5.23662 0.00000 -0.00030 -0.00025 -0.00055 5.23607 R51 5.56340 0.00001 0.00013 -0.00043 -0.00030 5.56311 R52 5.23669 0.00000 -0.00012 -0.00040 -0.00051 5.23617 R53 5.14279 0.00001 0.00008 0.00043 0.00051 5.14330 R54 5.23617 0.00004 -0.00021 0.00017 -0.00004 5.23613 R55 5.56352 -0.00001 0.00007 -0.00052 -0.00044 5.56307 R56 5.23566 0.00002 -0.00001 0.00001 0.00000 5.23566 R57 5.23529 0.00002 -0.00022 0.00011 -0.00011 5.23518 R58 5.23589 -0.00003 -0.00030 -0.00074 -0.00103 5.23485 R59 5.57698 0.00000 0.00041 0.00124 0.00165 5.57863 R60 5.11996 -0.00001 0.00015 -0.00017 -0.00002 5.11994 R61 5.12016 0.00000 0.00004 0.00013 0.00018 5.12033 R62 5.17831 0.00001 0.00027 0.00038 0.00064 5.17896 R63 5.08526 0.00003 -0.00005 -0.00009 -0.00014 5.08512 R64 5.04686 0.00002 -0.00004 0.00024 0.00020 5.04706 R65 5.17901 0.00000 0.00036 0.00059 0.00095 5.17995 R66 6.59503 0.00000 -0.00036 0.00062 0.00026 6.59529 R67 4.82175 0.00000 0.00005 0.00025 0.00031 4.82206 R68 5.11995 0.00000 0.00008 0.00032 0.00040 5.12035 R69 5.12032 -0.00001 0.00012 0.00001 0.00013 5.12045 R70 5.08518 0.00001 -0.00008 0.00002 -0.00005 5.08512 R71 5.12019 -0.00003 0.00012 0.00002 0.00015 5.12033 R72 5.11989 0.00001 0.00019 0.00025 0.00044 5.12034 R73 5.17896 -0.00001 0.00007 -0.00027 -0.00020 5.17876 R74 5.08533 0.00000 -0.00005 -0.00010 -0.00015 5.08518 R75 5.04691 0.00000 -0.00001 -0.00006 -0.00007 5.04684 R76 5.17855 0.00001 0.00018 0.00022 0.00040 5.17895 R77 6.59350 0.00001 -0.00015 0.00083 0.00068 6.59418 R78 4.82161 -0.00001 -0.00004 0.00001 -0.00003 4.82158 R79 5.08540 0.00000 -0.00009 -0.00056 -0.00065 5.08475 R80 5.17873 0.00001 0.00025 0.00014 0.00039 5.17912 R81 5.08515 -0.00001 -0.00018 -0.00026 -0.00044 5.08471 R82 5.04693 0.00000 -0.00007 -0.00002 -0.00009 5.04684 R83 5.17885 -0.00001 0.00023 -0.00007 0.00015 5.17900 R84 6.59349 0.00001 -0.00018 0.00115 0.00097 6.59445 R85 4.82161 0.00000 0.00006 0.00014 0.00020 4.82181 R86 5.08547 -0.00002 0.00001 -0.00018 -0.00017 5.08530 R87 5.23101 -0.00004 0.00015 -0.00003 0.00012 5.23114 R88 5.23026 -0.00001 0.00015 -0.00022 -0.00007 5.23019 R89 5.23087 -0.00002 0.00010 0.00025 0.00035 5.23122 R90 5.08118 0.00000 0.00003 -0.00003 0.00001 5.08119 R91 5.08120 0.00000 -0.00012 -0.00021 -0.00033 5.08087 R92 5.08141 -0.00001 0.00003 -0.00011 -0.00008 5.08134 R93 5.08137 -0.00002 0.00010 0.00003 0.00014 5.08151 R94 5.08118 0.00000 0.00009 0.00020 0.00029 5.08147 R95 5.08111 0.00002 -0.00001 0.00037 0.00037 5.08148 R96 5.24509 0.00002 0.00000 0.00018 0.00018 5.24527 R97 5.04950 0.00001 -0.00008 -0.00009 -0.00016 5.04933 R98 5.24539 -0.00001 0.00010 0.00004 0.00014 5.24553 R99 5.24547 0.00001 -0.00012 -0.00020 -0.00032 5.24514 R100 5.04953 0.00000 -0.00021 -0.00055 -0.00076 5.04877 R101 5.24555 0.00000 -0.00018 -0.00014 -0.00032 5.24523 R102 5.24549 -0.00001 0.00000 0.00032 0.00031 5.24580 R103 5.04932 0.00000 -0.00010 0.00002 -0.00008 5.04924 R104 5.24509 0.00001 -0.00007 0.00019 0.00013 5.24522 A1 1.96837 0.00001 -0.00001 -0.00010 -0.00011 1.96826 A2 1.96793 -0.00001 -0.00011 -0.00030 -0.00041 1.96752 A3 1.84871 0.00000 0.00008 0.00017 0.00025 1.84896 A4 1.96778 0.00000 -0.00005 -0.00027 -0.00033 1.96746 A5 1.84908 0.00000 0.00003 0.00021 0.00024 1.84932 A6 1.84922 0.00000 0.00009 0.00040 0.00049 1.84971 A7 1.70247 0.00000 -0.00016 -0.00012 -0.00028 1.70219 A8 1.70232 0.00000 -0.00021 -0.00043 -0.00064 1.70168 A9 1.91933 0.00000 -0.00002 0.00007 0.00005 1.91938 A10 1.70235 0.00000 -0.00012 -0.00004 -0.00016 1.70219 A11 1.70222 0.00000 -0.00002 0.00006 0.00004 1.70225 A12 1.91957 -0.00001 -0.00006 -0.00004 -0.00010 1.91947 A13 1.70247 0.00001 0.00003 0.00007 0.00011 1.70257 A14 1.70273 0.00000 -0.00008 -0.00021 -0.00029 1.70243 A15 1.91957 -0.00001 -0.00006 0.00009 0.00003 1.91960 A16 1.96440 0.00000 -0.00012 0.00022 0.00010 1.96451 A17 2.18936 0.00001 0.00001 0.00000 0.00001 2.18937 A18 2.07172 -0.00001 0.00006 -0.00034 -0.00028 2.07144 A19 1.68424 0.00000 -0.00002 0.00001 -0.00001 1.68422 A20 1.46863 0.00000 -0.00012 -0.00010 -0.00023 1.46840 A21 1.68470 0.00000 -0.00009 -0.00008 -0.00017 1.68453 A22 1.73022 0.00000 0.00001 0.00017 0.00018 1.73040 A23 2.65871 0.00000 0.00000 0.00025 0.00024 2.65896 A24 1.96402 0.00001 -0.00004 0.00045 0.00040 1.96442 A25 2.18943 0.00000 0.00003 -0.00013 -0.00010 2.18933 A26 2.07203 -0.00001 0.00007 -0.00025 -0.00019 2.07185 A27 1.68407 0.00001 0.00001 0.00014 0.00015 1.68422 A28 1.46861 0.00001 -0.00024 -0.00023 -0.00047 1.46814 A29 1.68463 -0.00001 -0.00008 -0.00018 -0.00026 1.68437 A30 1.73035 0.00000 0.00001 0.00011 0.00012 1.73047 A31 2.65879 0.00000 0.00000 0.00026 0.00025 2.65904 A32 1.96402 -0.00002 -0.00009 0.00007 -0.00002 1.96400 A33 2.18942 0.00001 0.00001 -0.00001 0.00000 2.18942 A34 2.07230 0.00001 0.00018 0.00002 0.00019 2.07249 A35 1.96360 0.00000 -0.00014 0.00020 0.00006 1.96366 A36 2.18997 0.00000 0.00011 -0.00002 0.00009 2.19006 A37 2.07232 0.00000 0.00013 -0.00010 0.00003 2.07235 A38 1.96411 0.00000 -0.00017 0.00012 -0.00005 1.96406 A39 2.18997 0.00000 0.00008 -0.00001 0.00008 2.19005 A40 2.07155 0.00000 0.00009 -0.00026 -0.00017 2.07138 A41 1.68438 0.00000 -0.00005 -0.00006 -0.00010 1.68428 A42 1.46882 0.00001 -0.00015 -0.00016 -0.00031 1.46851 A43 1.68445 0.00000 -0.00006 0.00006 0.00000 1.68445 A44 1.73038 0.00000 0.00003 0.00013 0.00016 1.73054 A45 2.65905 0.00001 0.00000 0.00026 0.00026 2.65931 A46 1.96404 -0.00001 -0.00006 0.00024 0.00018 1.96422 A47 2.18954 0.00002 0.00006 0.00022 0.00027 2.18981 A48 2.07214 -0.00001 0.00010 -0.00014 -0.00004 2.07210 A49 1.82504 0.00000 -0.00010 -0.00043 -0.00054 1.82450 A50 1.82567 0.00000 -0.00002 -0.00011 -0.00013 1.82554 A51 1.82507 0.00000 -0.00002 -0.00019 -0.00021 1.82486 A52 1.98775 0.00000 0.00002 0.00015 0.00018 1.98793 A53 1.98751 0.00001 0.00004 0.00024 0.00028 1.98779 A54 1.98790 0.00000 0.00005 0.00020 0.00025 1.98815 A55 2.02238 0.00002 -0.00005 0.00015 0.00010 2.02248 A56 2.02311 0.00000 -0.00001 -0.00004 -0.00006 2.02305 A57 1.81379 0.00000 -0.00005 -0.00023 -0.00028 1.81351 A58 2.00629 -0.00002 0.00005 0.00006 0.00011 2.00640 A59 1.77134 0.00000 0.00003 0.00004 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-0.82976 -0.00001 -0.00019 -0.00084 -0.00102 -0.83079 D409 0.83100 0.00000 -0.00015 -0.00013 -0.00027 0.83073 D410 0.83189 0.00000 -0.00033 -0.00077 -0.00110 0.83078 D411 0.77708 -0.00001 -0.00020 -0.00043 -0.00063 0.77645 D412 -2.90537 0.00000 -0.00010 -0.00019 -0.00029 -2.90566 D413 -1.35524 0.00000 -0.00002 -0.00051 -0.00053 -1.35577 D414 1.24550 0.00000 0.00009 -0.00028 -0.00019 1.24531 D415 3.11582 -0.00001 0.00018 -0.00055 -0.00036 3.11546 D416 -0.56663 -0.00001 0.00029 -0.00031 -0.00002 -0.56665 D417 -1.05680 0.00000 0.00008 0.00027 0.00035 -1.05645 D418 1.05634 0.00000 0.00006 0.00028 0.00033 1.05667 D419 0.24413 0.00001 0.00005 0.00014 0.00019 0.24431 D420 2.31497 0.00000 -0.00003 0.00035 0.00032 2.31529 D421 -2.29791 0.00001 -0.00010 0.00014 0.00004 -2.29787 D422 -0.22707 0.00000 -0.00017 0.00035 0.00017 -0.22689 D423 -0.77794 0.00001 0.00010 0.00031 0.00041 -0.77753 D424 -3.11672 0.00001 -0.00016 0.00076 0.00060 -3.11612 D425 1.35407 0.00000 -0.00003 0.00054 0.00050 1.35458 D426 2.90553 0.00000 -0.00003 -0.00025 -0.00027 2.90526 D427 0.56674 0.00001 -0.00029 0.00020 -0.00009 0.56666 D428 -1.24565 0.00000 -0.00016 -0.00002 -0.00018 -1.24583 D429 -0.24371 0.00000 -0.00003 -0.00038 -0.00041 -0.24412 D430 -2.31414 0.00000 0.00005 -0.00057 -0.00052 -2.31466 D431 2.29739 0.00000 0.00014 0.00011 0.00025 2.29764 D432 0.22696 0.00000 0.00022 -0.00008 0.00014 0.22710 D433 -3.14140 0.00000 0.00005 0.00020 0.00025 -3.14115 D434 -3.14098 0.00000 0.00005 0.00036 0.00041 -3.14057 D435 -0.83100 0.00000 0.00013 0.00010 0.00023 -0.83077 D436 -0.83058 -0.00001 0.00013 0.00026 0.00039 -0.83019 D437 0.83102 0.00001 0.00002 0.00022 0.00024 0.83126 D438 0.83144 0.00000 0.00002 0.00037 0.00040 0.83184 D439 0.77679 0.00001 0.00003 -0.00003 0.00000 0.77678 D440 -2.90543 0.00000 -0.00014 -0.00009 -0.00023 -2.90566 D441 -1.35500 0.00002 0.00015 -0.00011 0.00003 -1.35496 D442 1.24597 0.00000 -0.00002 -0.00018 -0.00020 1.24577 D443 3.11577 0.00000 0.00024 -0.00048 -0.00024 3.11553 D444 -0.56645 -0.00001 0.00007 -0.00054 -0.00047 -0.56692 D445 1.05663 0.00000 0.00000 -0.00006 -0.00006 1.05657 D446 -1.05694 0.00000 -0.00004 -0.00012 -0.00017 -1.05710 D447 0.24447 0.00000 -0.00013 -0.00005 -0.00018 0.24429 D448 2.31504 0.00000 -0.00019 0.00002 -0.00017 2.31486 D449 -2.29800 0.00001 0.00000 0.00017 0.00017 -2.29783 D450 -0.22743 0.00001 -0.00006 0.00024 0.00017 -0.22725 D451 -1.36092 0.00000 -0.00012 0.00007 -0.00005 -1.36098 D452 1.36131 0.00000 0.00014 0.00012 0.00026 1.36157 D453 3.08823 -0.00001 -0.00007 -0.00038 -0.00046 3.08777 D454 -0.47273 -0.00001 0.00019 -0.00033 -0.00014 -0.47287 D455 0.47259 0.00001 -0.00013 0.00058 0.00045 0.47305 D456 -3.08837 0.00001 0.00013 0.00064 0.00077 -3.08759 D457 -1.36157 0.00000 -0.00008 0.00004 -0.00005 -1.36162 D458 1.36169 0.00000 0.00016 0.00014 0.00030 1.36199 D459 0.47257 0.00001 -0.00015 0.00045 0.00030 0.47287 D460 -3.08735 0.00001 0.00009 0.00056 0.00065 -3.08670 D461 3.08808 0.00000 -0.00009 -0.00054 -0.00063 3.08745 D462 -0.47185 0.00000 0.00015 -0.00043 -0.00028 -0.47213 D463 1.36150 0.00000 0.00004 -0.00026 -0.00022 1.36128 D464 -1.36201 0.00001 -0.00012 0.00008 -0.00004 -1.36205 D465 -0.47234 -0.00001 0.00007 -0.00071 -0.00064 -0.47298 D466 3.08733 -0.00001 -0.00009 -0.00036 -0.00045 3.08688 D467 -3.08792 0.00000 0.00004 0.00028 0.00032 -3.08761 D468 0.47175 0.00000 -0.00012 0.00062 0.00050 0.47225 D469 1.18199 0.00000 0.00005 -0.00018 -0.00012 1.18186 D470 -0.45360 0.00000 0.00000 0.00007 0.00007 -0.45353 D471 -1.53999 -0.00001 -0.00021 -0.00025 -0.00047 -1.54046 D472 3.10760 0.00000 -0.00027 0.00000 -0.00027 3.10733 D473 -1.18185 0.00000 -0.00018 0.00006 -0.00012 -1.18197 D474 0.45357 -0.00001 -0.00007 -0.00037 -0.00044 0.45312 D475 1.54015 0.00001 0.00007 0.00012 0.00019 1.54035 D476 -3.10761 0.00000 0.00018 -0.00032 -0.00013 -3.10775 D477 1.18205 0.00000 0.00004 -0.00003 0.00001 1.18206 D478 -0.45313 0.00000 -0.00003 0.00009 0.00006 -0.45308 D479 -1.54108 -0.00001 -0.00019 -0.00012 -0.00031 -1.54139 D480 3.10692 -0.00001 -0.00026 -0.00001 -0.00026 3.10666 D481 -1.18259 0.00000 -0.00003 0.00025 0.00022 -1.18237 D482 0.45278 0.00000 -0.00005 -0.00026 -0.00031 0.45247 D483 1.54054 0.00000 0.00019 0.00033 0.00052 1.54107 D484 -3.10727 0.00000 0.00017 -0.00018 -0.00001 -3.10728 D485 -1.18245 0.00000 0.00002 0.00051 0.00054 -1.18191 D486 0.45293 0.00000 0.00012 0.00015 0.00027 0.45320 D487 1.54090 0.00000 0.00017 0.00017 0.00034 1.54124 D488 -3.10690 0.00000 0.00026 -0.00019 0.00008 -3.10683 D489 1.18259 0.00000 0.00009 -0.00035 -0.00026 1.18233 D490 -0.45264 0.00000 -0.00001 -0.00009 -0.00010 -0.45274 D491 -1.54082 0.00000 -0.00005 -0.00001 -0.00006 -1.54088 D492 3.10714 0.00000 -0.00015 0.00025 0.00010 3.10723 D493 0.71841 0.00000 0.00002 -0.00026 -0.00024 0.71817 D494 1.52225 0.00000 0.00002 -0.00017 -0.00015 1.52209 D495 -1.16516 0.00000 0.00029 -0.00049 -0.00021 -1.16537 D496 2.30993 -0.00001 -0.00003 -0.00050 -0.00053 2.30940 D497 3.11377 -0.00001 -0.00003 -0.00041 -0.00044 3.11332 D498 0.42636 -0.00001 0.00023 -0.00073 -0.00050 0.42586 D499 -0.71817 0.00000 -0.00005 -0.00009 -0.00014 -0.71831 D500 -2.30931 0.00000 -0.00009 0.00020 0.00011 -2.30919 D501 1.16520 0.00000 -0.00025 0.00034 0.00008 1.16528 D502 -0.42594 0.00001 -0.00029 0.00063 0.00034 -0.42560 D503 -1.52236 0.00000 0.00003 0.00007 0.00010 -1.52226 D504 -3.11350 0.00001 -0.00001 0.00036 0.00036 -3.11314 D505 -0.71863 -0.00001 0.00005 0.00003 0.00008 -0.71855 D506 -1.52225 -0.00001 0.00000 -0.00011 -0.00010 -1.52235 D507 1.16493 0.00000 -0.00010 0.00057 0.00047 1.16540 D508 -2.30995 0.00000 0.00005 0.00051 0.00056 -2.30939 D509 -3.11358 0.00000 0.00001 0.00037 0.00038 -3.11320 D510 -0.42639 0.00001 -0.00010 0.00105 0.00095 -0.42544 D511 0.71863 -0.00001 0.00005 -0.00034 -0.00029 0.71834 D512 2.30946 0.00000 0.00001 -0.00033 -0.00032 2.30914 D513 -1.16474 -0.00001 0.00019 -0.00090 -0.00071 -1.16545 D514 0.42609 0.00000 0.00016 -0.00089 -0.00074 0.42535 D515 1.52265 -0.00001 0.00007 -0.00024 -0.00017 1.52248 D516 3.11348 0.00000 0.00004 -0.00024 -0.00020 3.11328 D517 -0.71844 0.00000 -0.00009 0.00002 -0.00007 -0.71851 D518 -1.52261 0.00000 -0.00010 0.00000 -0.00010 -1.52270 D519 1.16526 0.00000 -0.00024 0.00037 0.00013 1.16539 D520 -2.30967 0.00001 0.00003 0.00052 0.00054 -2.30913 D521 -3.11384 0.00001 0.00001 0.00050 0.00051 -3.11333 D522 -0.42597 0.00001 -0.00013 0.00086 0.00074 -0.42523 D523 0.71883 0.00000 0.00003 -0.00003 -0.00001 0.71883 D524 2.30973 0.00000 0.00003 -0.00023 -0.00020 2.30954 D525 -1.16496 -0.00001 0.00015 -0.00050 -0.00035 -1.16531 D526 0.42594 -0.00001 0.00016 -0.00069 -0.00054 0.42540 D527 1.52285 0.00000 0.00003 -0.00011 -0.00009 1.52276 D528 3.11375 0.00000 0.00004 -0.00031 -0.00028 3.11347 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003318 0.001800 NO RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-6.153265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.502699 0.001868 -0.000370 2 34 0 -6.265818 0.968650 -2.491404 3 34 0 -6.266208 1.674938 2.082752 4 34 0 -6.268083 -2.637927 0.407301 5 48 0 -4.922576 -3.717992 -1.653386 6 34 0 -6.184270 -3.287156 -4.094773 7 48 0 -4.374538 -4.483555 -5.580236 8 48 0 -4.922322 -3.045719 2.697773 9 34 0 -6.184763 -1.899452 4.895498 10 48 0 -4.374623 -2.591432 6.672890 11 48 0 -4.919811 0.428467 4.047121 12 48 0 -4.918831 -0.811824 -3.987894 13 48 0 -4.918986 3.861588 1.290294 14 34 0 -6.181366 5.191556 -0.801764 15 48 0 -4.370788 7.075840 -1.092320 16 48 0 -4.918165 3.292041 -2.393857 17 34 0 -2.475981 0.001346 -0.000648 18 48 0 -1.776727 -2.665494 0.411712 19 48 0 -1.773731 0.976957 -2.515066 20 48 0 -1.774822 1.690725 2.103167 21 34 0 -2.300866 0.756982 4.600592 22 48 0 -1.627322 -1.911540 4.922438 23 34 0 -1.964186 -2.889346 7.439988 24 34 0 -2.303835 -4.361964 -1.645532 25 48 0 -1.627228 -3.307381 -4.116585 26 34 0 -1.964078 -4.998192 -6.222478 27 34 0 -2.303746 -3.662761 2.884237 28 34 0 -2.299962 -0.666183 -4.615453 29 34 0 -2.299497 3.606895 -2.956288 30 48 0 -1.624567 5.219569 -0.806537 31 34 0 -1.960255 7.888823 -1.219023 32 34 0 -2.299935 4.331324 1.729694 33 48 0 2.070490 -0.000755 0.000529 34 34 0 1.305516 -2.632541 0.406361 35 48 0 2.526790 -3.872567 -1.670037 36 34 0 1.315422 -3.255483 -4.049660 37 48 0 2.714584 -4.680463 -5.823048 38 34 0 1.307040 0.963951 -2.481660 39 48 0 2.526183 -0.797936 -4.140343 40 34 0 1.306592 1.667271 2.076093 41 48 0 2.526465 0.487845 4.188580 42 34 0 1.315573 -1.881951 4.842846 43 48 0 2.715232 -2.705356 6.963091 44 48 0 2.526653 -3.188615 2.760367 45 48 0 2.527778 3.382743 -2.517801 46 34 0 1.318044 5.135231 -0.792517 47 48 0 2.718069 7.383020 -1.138726 48 48 0 2.527468 3.984105 1.380764 49 34 0 5.022574 -0.000959 -0.000152 50 48 0 5.454048 -2.703297 0.417125 51 48 0 5.453289 0.988581 -2.548766 52 48 0 5.453651 1.711224 2.131926 53 34 0 5.168362 -3.678577 2.906526 54 48 0 5.543537 -1.965369 5.057931 55 34 0 5.193891 -2.924300 7.527292 56 34 0 5.168324 0.751062 4.627397 57 34 0 5.168659 -4.383992 -1.662012 58 48 0 5.543159 -3.399205 -4.229882 59 34 0 5.193723 -5.057518 -6.295272 60 34 0 5.167978 -0.679522 -4.638349 61 34 0 5.169525 3.629991 -2.964990 62 48 0 5.544976 5.360833 -0.827428 63 34 0 5.197332 7.979043 -1.231663 64 34 0 5.169517 4.355131 1.732225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033020 0.0028436 0.0028434 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.5767144449 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88186. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 5 forward-backward iterations EnCoef did 10 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1836.11374017 A.U. after 24 cycles Convg = 0.7129D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88186. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000012898 -0.000014548 0.000028254 2 34 -0.000005866 0.000014284 -0.000051813 3 34 0.000012369 0.000034421 -0.000047819 4 34 -0.000024420 -0.000049217 -0.000006107 5 48 -0.000002576 0.000054974 0.000004768 6 34 0.000013101 -0.000006281 -0.000022276 7 48 -0.000002591 0.000028425 0.000034336 8 48 0.000005377 -0.000028902 0.000021657 9 34 -0.000002940 0.000023741 -0.000014767 10 48 -0.000007856 0.000017832 0.000026893 11 48 0.000033826 0.000004151 0.000064224 12 48 0.000002763 -0.000010259 0.000052914 13 48 -0.000022079 -0.000009366 0.000010099 14 34 0.000015940 0.000024832 -0.000021706 15 48 -0.000009643 -0.000029202 0.000037516 16 48 0.000006016 -0.000009928 0.000058816 17 34 -0.000002613 0.000012196 -0.000043376 18 48 -0.000047504 0.000009444 0.000044499 19 48 0.000001454 -0.000016262 0.000023457 20 48 0.000025242 -0.000000952 0.000042083 21 34 0.000017459 -0.000031040 -0.000044231 22 48 0.000005109 -0.000005251 -0.000032185 23 34 0.000008580 0.000005839 0.000017587 24 34 -0.000032545 0.000009029 -0.000060147 25 48 -0.000040202 -0.000001530 0.000012845 26 34 -0.000010711 -0.000009072 -0.000028176 27 34 -0.000041309 -0.000011058 -0.000052501 28 34 0.000107576 -0.000021377 0.000003025 29 34 0.000005517 -0.000002370 0.000027215 30 48 0.000013628 0.000029065 0.000010759 31 34 -0.000009384 -0.000014078 -0.000024097 32 34 -0.000021099 -0.000012913 -0.000047966 33 48 -0.000040534 -0.000021777 0.000002412 34 34 0.000006559 0.000044973 -0.000025746 35 48 0.000040948 -0.000019304 0.000039278 36 34 0.000040348 0.000068064 -0.000014475 37 48 0.000001427 0.000027078 0.000012512 38 34 -0.000021602 0.000009179 0.000053139 39 48 -0.000034195 -0.000035029 -0.000000143 40 34 0.000030245 0.000036686 -0.000060626 41 48 0.000030151 0.000004244 0.000032313 42 34 -0.000019316 0.000025300 -0.000007025 43 48 0.000006795 -0.000022011 -0.000016215 44 48 0.000003316 -0.000052969 0.000002322 45 48 0.000019682 -0.000030892 -0.000025239 46 34 -0.000047493 -0.000051340 -0.000014329 47 48 -0.000003349 0.000020038 0.000023147 48 48 0.000017679 -0.000005047 0.000035584 49 34 0.000023838 -0.000005988 -0.000040676 50 48 0.000067899 0.000028709 0.000041456 51 48 -0.000000394 0.000020499 -0.000022811 52 48 -0.000035963 -0.000024348 0.000019775 53 34 -0.000021771 0.000003609 -0.000021051 54 48 0.000019799 -0.000010805 0.000004957 55 34 -0.000004499 0.000002738 0.000010354 56 34 -0.000020415 0.000007035 0.000007111 57 34 -0.000025909 -0.000019129 -0.000017269 58 48 0.000027748 0.000021348 -0.000011936 59 34 -0.000036861 -0.000052612 0.000018043 60 34 0.000020919 0.000020368 0.000007365 61 34 -0.000022115 0.000051720 -0.000005656 62 48 -0.000031885 0.000000674 0.000002781 63 34 0.000028714 0.000002578 -0.000008466 64 34 -0.000023281 -0.000028215 -0.000044664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107576 RMS 0.000028427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058151 RMS 0.000010849 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.66D-06 DEPred=-6.15D-07 R= 5.95D+00 SS= 1.41D+00 RLast= 1.05D-02 DXNew= 8.4090D-02 3.1576D-02 Trust test= 5.95D+00 RLast= 1.05D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00202 0.00406 0.00692 0.00793 0.00935 Eigenvalues --- 0.01049 0.01177 0.01356 0.01362 0.01416 Eigenvalues --- 0.01456 0.01482 0.01507 0.01526 0.01554 Eigenvalues --- 0.01649 0.01738 0.01815 0.01919 0.02041 Eigenvalues --- 0.02109 0.02136 0.02206 0.02238 0.02351 Eigenvalues --- 0.02843 0.02967 0.02990 0.03022 0.03058 Eigenvalues --- 0.03108 0.03212 0.03273 0.03413 0.03462 Eigenvalues --- 0.03511 0.03607 0.03674 0.03711 0.03796 Eigenvalues --- 0.03828 0.03923 0.03946 0.03994 0.04092 Eigenvalues --- 0.04120 0.04198 0.04228 0.04337 0.04437 Eigenvalues --- 0.04639 0.04726 0.04766 0.04827 0.04911 Eigenvalues --- 0.05110 0.05196 0.05225 0.05312 0.05402 Eigenvalues --- 0.05418 0.05444 0.05484 0.05509 0.05631 Eigenvalues --- 0.05709 0.05812 0.05940 0.05969 0.06021 Eigenvalues --- 0.06033 0.06171 0.06191 0.06198 0.06224 Eigenvalues --- 0.06302 0.06342 0.06390 0.06398 0.06422 Eigenvalues --- 0.06441 0.06465 0.06485 0.06538 0.06547 Eigenvalues --- 0.06574 0.06598 0.06613 0.06658 0.06667 Eigenvalues --- 0.06680 0.06748 0.06784 0.06831 0.06852 Eigenvalues --- 0.06885 0.06923 0.06950 0.07054 0.07083 Eigenvalues --- 0.07114 0.07166 0.07226 0.07250 0.07256 Eigenvalues --- 0.07292 0.07312 0.07328 0.07342 0.07366 Eigenvalues --- 0.07384 0.07418 0.07503 0.07518 0.07539 Eigenvalues --- 0.07547 0.07618 0.07654 0.07674 0.07686 Eigenvalues --- 0.07706 0.07768 0.07822 0.07833 0.07889 Eigenvalues --- 0.07931 0.07961 0.08019 0.08108 0.08156 Eigenvalues --- 0.08322 0.08414 0.08476 0.08521 0.08562 Eigenvalues --- 0.08684 0.08753 0.08784 0.08856 0.08941 Eigenvalues --- 0.08954 0.09021 0.09152 0.09163 0.09242 Eigenvalues --- 0.09288 0.09380 0.09549 0.09581 0.09684 Eigenvalues --- 0.09894 0.09971 0.10149 0.10351 0.10382 Eigenvalues --- 0.10447 0.10589 0.10742 0.10879 0.10916 Eigenvalues --- 0.11063 0.11198 0.11269 0.11391 0.11804 Eigenvalues --- 0.11882 0.12491 0.12579 0.12723 0.12764 Eigenvalues --- 0.13120 0.13364 0.13552 0.13668 0.13819 Eigenvalues --- 0.13977 0.14092 0.14395 0.14538 0.15045 Eigenvalues --- 0.15358 0.16178 0.16700 0.17122 0.19288 Eigenvalues --- 0.20336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.02956037D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57331 0.11822 0.26287 0.05539 -0.00980 Iteration 1 RMS(Cart)= 0.00029627 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25135 -0.00001 -0.00013 0.00002 -0.00011 5.25125 R2 5.25110 0.00002 0.00029 -0.00012 0.00016 5.25126 R3 5.25076 0.00003 0.00009 0.00013 0.00022 5.25098 R4 5.71967 0.00001 -0.00027 -0.00017 -0.00045 5.71922 R5 5.07909 -0.00001 0.00007 -0.00011 -0.00004 5.07905 R6 5.07905 0.00000 0.00001 0.00009 0.00010 5.07915 R7 5.07954 -0.00004 -0.00031 -0.00015 -0.00045 5.07909 R8 5.07926 -0.00001 -0.00012 -0.00010 -0.00022 5.07904 R9 5.07889 0.00002 0.00015 -0.00014 0.00001 5.07890 R10 5.07898 0.00000 0.00016 -0.00024 -0.00008 5.07890 R11 5.25665 0.00001 -0.00016 0.00003 -0.00012 5.25653 R12 5.09616 0.00000 0.00015 -0.00012 0.00004 5.09620 R13 4.96861 0.00002 0.00010 -0.00001 0.00009 4.96870 R14 5.25739 -0.00001 -0.00015 0.00013 -0.00002 5.25737 R15 6.28838 -0.00001 -0.00026 -0.00025 -0.00051 6.28787 R16 4.81329 0.00000 0.00006 -0.00003 0.00003 4.81333 R17 5.25659 0.00001 -0.00009 0.00005 -0.00004 5.25655 R18 5.09612 0.00003 0.00014 0.00011 0.00025 5.09636 R19 4.96914 -0.00001 -0.00023 0.00011 -0.00012 4.96902 R20 5.25706 0.00001 0.00000 -0.00002 -0.00002 5.25704 R21 6.28856 -0.00003 -0.00041 -0.00043 -0.00084 6.28772 R22 4.81320 0.00000 0.00008 -0.00007 0.00001 4.81321 R23 5.09635 0.00000 -0.00002 -0.00001 -0.00003 5.09632 R24 5.09649 -0.00002 -0.00022 0.00015 -0.00008 5.09641 R25 5.25708 0.00001 -0.00023 0.00021 -0.00003 5.25706 R26 5.09636 0.00000 0.00017 -0.00017 0.00000 5.09636 R27 4.96863 -0.00002 -0.00002 -0.00015 -0.00017 4.96846 R28 5.25690 -0.00001 -0.00005 0.00004 -0.00001 5.25689 R29 6.28718 0.00002 -0.00041 -0.00001 -0.00042 6.28675 R30 4.81330 0.00000 -0.00004 0.00005 0.00001 4.81331 R31 5.09627 0.00000 0.00009 0.00018 0.00027 5.09653 R32 5.26791 0.00002 -0.00014 0.00046 0.00032 5.26823 R33 5.26663 0.00003 0.00041 -0.00008 0.00033 5.26696 R34 5.26812 0.00000 0.00015 0.00009 0.00024 5.26837 R35 5.13648 -0.00002 -0.00004 0.00005 0.00001 5.13649 R36 5.13563 0.00004 0.00036 0.00017 0.00053 5.13616 R37 5.82494 -0.00003 -0.00010 0.00036 0.00026 5.82519 R38 5.13660 -0.00003 -0.00022 -0.00001 -0.00023 5.13637 R39 5.13633 0.00001 0.00018 0.00000 0.00018 5.13651 R40 5.82221 0.00004 0.00035 0.00044 0.00080 5.82300 R41 5.13565 0.00002 0.00002 0.00020 0.00022 5.13587 R42 5.13644 -0.00002 0.00013 -0.00019 -0.00005 5.13639 R43 5.82342 0.00001 -0.00002 0.00031 0.00029 5.82372 R44 5.23637 0.00001 0.00020 -0.00010 0.00009 5.23646 R45 5.14326 -0.00002 -0.00040 0.00034 -0.00006 5.14320 R46 5.23648 0.00002 0.00003 0.00020 0.00022 5.23670 R47 5.56358 -0.00001 -0.00010 -0.00038 -0.00048 5.56310 R48 5.23561 0.00003 0.00063 -0.00039 0.00024 5.23585 R49 5.14307 0.00000 -0.00024 0.00029 0.00005 5.14312 R50 5.23607 0.00006 0.00040 0.00019 0.00059 5.23666 R51 5.56311 0.00000 0.00004 -0.00038 -0.00034 5.56277 R52 5.23617 0.00001 0.00034 -0.00034 0.00001 5.23618 R53 5.14330 -0.00002 -0.00027 0.00023 -0.00004 5.14326 R54 5.23613 0.00003 0.00010 0.00001 0.00011 5.23625 R55 5.56307 0.00001 0.00010 -0.00031 -0.00022 5.56286 R56 5.23566 -0.00002 0.00003 -0.00023 -0.00020 5.23546 R57 5.23518 0.00003 0.00010 0.00021 0.00030 5.23548 R58 5.23485 0.00002 0.00069 -0.00023 0.00046 5.23531 R59 5.57863 0.00000 -0.00086 0.00083 -0.00004 5.57859 R60 5.11994 -0.00002 -0.00007 -0.00012 -0.00020 5.11974 R61 5.12033 -0.00001 -0.00014 0.00010 -0.00003 5.12030 R62 5.17896 -0.00002 -0.00051 0.00015 -0.00036 5.17860 R63 5.08512 0.00000 0.00011 -0.00027 -0.00016 5.08496 R64 5.04706 0.00000 -0.00009 0.00012 0.00003 5.04709 R65 5.17995 -0.00005 -0.00067 -0.00001 -0.00067 5.17928 R66 6.59529 -0.00001 0.00033 0.00052 0.00085 6.59614 R67 4.82206 -0.00002 -0.00016 0.00006 -0.00010 4.82195 R68 5.12035 0.00000 -0.00031 0.00014 -0.00017 5.12018 R69 5.12045 -0.00001 -0.00011 -0.00006 -0.00017 5.12028 R70 5.08512 0.00001 0.00001 0.00010 0.00011 5.08524 R71 5.12033 -0.00002 -0.00019 0.00007 -0.00011 5.12022 R72 5.12034 -0.00002 -0.00034 0.00010 -0.00023 5.12010 R73 5.17876 0.00001 0.00009 -0.00002 0.00007 5.17884 R74 5.08518 -0.00001 0.00005 -0.00010 -0.00004 5.08513 R75 5.04684 0.00000 0.00007 -0.00003 0.00004 5.04687 R76 5.17895 -0.00001 -0.00036 0.00021 -0.00015 5.17881 R77 6.59418 0.00001 -0.00020 0.00067 0.00048 6.59465 R78 4.82158 0.00000 0.00003 0.00004 0.00007 4.82165 R79 5.08475 0.00000 0.00042 -0.00036 0.00005 5.08480 R80 5.17912 -0.00001 -0.00033 -0.00003 -0.00036 5.17876 R81 5.08471 0.00005 0.00026 0.00016 0.00041 5.08512 R82 5.04684 0.00003 0.00008 0.00017 0.00025 5.04709 R83 5.17900 -0.00001 -0.00018 0.00005 -0.00012 5.17888 R84 6.59445 0.00001 -0.00033 0.00106 0.00072 6.59518 R85 4.82181 0.00000 -0.00014 0.00014 0.00000 4.82182 R86 5.08530 0.00001 0.00005 -0.00013 -0.00008 5.08522 R87 5.23114 -0.00005 -0.00020 -0.00015 -0.00035 5.23079 R88 5.23019 0.00000 -0.00012 -0.00004 -0.00016 5.23003 R89 5.23122 -0.00005 -0.00027 -0.00017 -0.00044 5.23078 R90 5.08119 0.00002 0.00002 0.00008 0.00010 5.08128 R91 5.08087 0.00002 0.00028 -0.00010 0.00018 5.08105 R92 5.08134 0.00000 0.00007 -0.00001 0.00006 5.08139 R93 5.08151 -0.00001 -0.00011 0.00007 -0.00004 5.08147 R94 5.08147 -0.00002 -0.00019 -0.00001 -0.00020 5.08127 R95 5.08148 -0.00002 -0.00016 0.00001 -0.00015 5.08133 R96 5.24527 0.00001 -0.00005 0.00003 -0.00002 5.24525 R97 5.04933 -0.00001 0.00013 -0.00020 -0.00006 5.04927 R98 5.24553 -0.00001 -0.00008 0.00005 -0.00003 5.24549 R99 5.24514 0.00001 0.00033 -0.00011 0.00022 5.24536 R100 5.04877 0.00006 0.00053 -0.00013 0.00040 5.04917 R101 5.24523 0.00001 0.00031 0.00004 0.00035 5.24558 R102 5.24580 -0.00002 -0.00015 0.00013 -0.00002 5.24578 R103 5.04924 0.00002 0.00007 0.00003 0.00010 5.04934 R104 5.24522 0.00001 -0.00002 0.00012 0.00010 5.24532 A1 1.96826 -0.00001 0.00008 -0.00010 -0.00001 1.96824 A2 1.96752 0.00000 0.00018 -0.00026 -0.00008 1.96744 A3 1.84896 0.00001 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0.47350 D460 -3.08670 0.00000 -0.00016 0.00032 0.00016 -3.08654 D461 3.08745 0.00000 0.00031 -0.00024 0.00007 3.08752 D462 -0.47213 -0.00001 -0.00013 -0.00026 -0.00040 -0.47252 D463 1.36128 0.00000 0.00003 -0.00001 0.00002 1.36130 D464 -1.36205 0.00000 0.00005 -0.00004 0.00001 -1.36203 D465 -0.47298 0.00000 -0.00001 -0.00022 -0.00023 -0.47320 D466 3.08688 0.00000 0.00002 -0.00025 -0.00023 3.08665 D467 -3.08761 0.00001 -0.00005 0.00039 0.00035 -3.08726 D468 0.47225 0.00001 -0.00002 0.00037 0.00034 0.47260 D469 1.18186 0.00000 -0.00013 -0.00003 -0.00016 1.18171 D470 -0.45353 0.00000 -0.00019 0.00023 0.00004 -0.45349 D471 -1.54046 0.00000 0.00047 -0.00021 0.00025 -1.54020 D472 3.10733 0.00000 0.00041 0.00004 0.00045 3.10778 D473 -1.18197 0.00000 0.00036 0.00009 0.00045 -1.18152 D474 0.45312 0.00000 0.00043 -0.00026 0.00017 0.45330 D475 1.54035 0.00001 -0.00022 0.00026 0.00004 1.54038 D476 -3.10775 0.00001 -0.00015 -0.00009 -0.00024 -3.10799 D477 1.18206 -0.00001 -0.00022 -0.00010 -0.00033 1.18173 D478 -0.45308 0.00000 -0.00018 0.00003 -0.00015 -0.45322 D479 -1.54139 0.00000 0.00020 -0.00007 0.00013 -1.54126 D480 3.10666 0.00000 0.00024 0.00007 0.00031 3.10697 D481 -1.18237 0.00001 -0.00003 0.00020 0.00017 -1.18220 D482 0.45247 0.00000 0.00021 -0.00026 -0.00005 0.45242 D483 1.54107 0.00000 -0.00043 0.00017 -0.00026 1.54081 D484 -3.10728 -0.00001 -0.00019 -0.00029 -0.00048 -3.10775 D485 -1.18191 -0.00001 -0.00017 0.00011 -0.00006 -1.18198 D486 0.45320 0.00000 -0.00016 -0.00016 -0.00031 0.45289 D487 1.54124 -0.00001 -0.00018 0.00014 -0.00004 1.54121 D488 -3.10683 0.00000 -0.00016 -0.00012 -0.00028 -3.10711 D489 1.18233 0.00000 0.00004 -0.00012 -0.00008 1.18225 D490 -0.45274 -0.00001 0.00010 0.00007 0.00017 -0.45258 D491 -1.54088 -0.00001 0.00003 -0.00016 -0.00013 -1.54101 D492 3.10723 -0.00001 0.00009 0.00002 0.00011 3.10735 D493 0.71817 0.00000 0.00004 -0.00014 -0.00010 0.71807 D494 1.52209 0.00000 -0.00002 -0.00004 -0.00006 1.52203 D495 -1.16537 -0.00001 -0.00021 -0.00043 -0.00064 -1.16601 D496 2.30940 0.00000 0.00026 -0.00037 -0.00011 2.30928 D497 3.11332 0.00000 0.00020 -0.00028 -0.00008 3.11324 D498 0.42586 -0.00001 0.00001 -0.00066 -0.00065 0.42520 D499 -0.71831 0.00000 0.00017 -0.00001 0.00016 -0.71815 D500 -2.30919 0.00000 0.00012 0.00020 0.00032 -2.30887 D501 1.16528 0.00001 0.00023 0.00041 0.00065 1.16593 D502 -0.42560 0.00001 0.00018 0.00063 0.00081 -0.42479 D503 -1.52226 0.00000 -0.00003 0.00007 0.00004 -1.52222 D504 -3.11314 0.00000 -0.00009 0.00029 0.00020 -3.11294 D505 -0.71855 0.00000 0.00001 0.00008 0.00008 -0.71846 D506 -1.52235 0.00000 0.00016 -0.00005 0.00010 -1.52225 D507 1.16540 0.00000 -0.00010 0.00040 0.00030 1.16571 D508 -2.30939 0.00000 -0.00023 0.00045 0.00022 -2.30918 D509 -3.11320 0.00001 -0.00009 0.00032 0.00024 -3.11296 D510 -0.42544 0.00000 -0.00034 0.00077 0.00043 -0.42501 D511 0.71834 -0.00001 0.00007 -0.00019 -0.00012 0.71822 D512 2.30914 -0.00001 0.00008 -0.00021 -0.00013 2.30901 D513 -1.16545 0.00000 0.00018 -0.00062 -0.00044 -1.16589 D514 0.42535 0.00000 0.00019 -0.00064 -0.00045 0.42490 D515 1.52248 -0.00001 -0.00003 -0.00024 -0.00028 1.52220 D516 3.11328 -0.00001 -0.00003 -0.00026 -0.00029 3.11299 D517 -0.71851 0.00000 0.00012 -0.00007 0.00005 -0.71846 D518 -1.52270 0.00000 0.00014 -0.00001 0.00013 -1.52258 D519 1.16539 0.00000 0.00023 0.00032 0.00055 1.16594 D520 -2.30913 0.00000 -0.00024 0.00032 0.00007 -2.30906 D521 -3.11333 0.00001 -0.00022 0.00037 0.00015 -3.11317 D522 -0.42523 0.00000 -0.00013 0.00071 0.00058 -0.42466 D523 0.71883 -0.00001 -0.00004 -0.00014 -0.00018 0.71865 D524 2.30954 0.00000 -0.00003 -0.00023 -0.00026 2.30928 D525 -1.16531 -0.00001 -0.00004 -0.00052 -0.00056 -1.16587 D526 0.42540 0.00000 -0.00002 -0.00062 -0.00064 0.42476 D527 1.52276 -0.00001 0.00004 -0.00013 -0.00008 1.52268 D528 3.11347 0.00000 0.00006 -0.00022 -0.00017 3.11330 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002569 0.001800 NO RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-5.719022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.502679 0.001467 -0.000140 2 34 0 6.266091 1.348618 2.307313 3 34 0 6.266172 1.325363 -2.320994 4 34 0 6.267941 -2.669744 0.013414 5 48 0 4.922153 -3.410983 2.218595 6 34 0 6.183646 -2.601256 4.561773 7 48 0 4.373510 -3.548133 6.217123 8 48 0 4.922264 -3.433433 -2.184161 9 34 0 6.184016 -2.647633 -4.535342 10 48 0 4.373471 -3.611061 -6.180929 11 48 0 4.919765 -0.214778 -4.064291 12 48 0 4.919212 -0.173162 4.066269 13 48 0 4.919115 3.609467 -1.882694 14 34 0 6.181406 5.252863 -0.026644 15 48 0 4.370681 7.159131 -0.036172 16 48 0 4.918992 3.628143 1.845565 17 34 0 2.476198 0.001253 0.000366 18 48 0 1.776650 -2.697348 0.013517 19 48 0 1.774215 1.361134 2.329784 20 48 0 1.775094 1.338100 -2.343493 21 34 0 2.300867 0.022418 -4.662741 22 48 0 1.626835 -2.663388 -4.559526 23 34 0 1.962985 -4.025445 -6.891750 24 34 0 2.303479 -4.048496 2.312428 25 48 0 1.626752 -2.617081 4.586156 26 34 0 1.962954 -3.955191 6.932145 27 34 0 2.303547 -4.072118 -2.271125 28 34 0 2.300379 0.069819 4.662903 29 34 0 2.300164 4.027803 2.351190 30 48 0 1.624749 5.280994 -0.025999 31 34 0 1.960138 7.981913 -0.039634 32 34 0 2.300170 4.004538 -2.390818 33 48 0 -2.070410 -0.000733 -0.000378 34 34 0 -1.305725 -2.663561 0.013565 35 48 0 -2.527317 -3.560253 2.259381 36 34 0 -1.315709 -2.575988 4.511713 37 48 0 -2.713671 -3.703884 6.488265 38 34 0 -1.306979 1.343159 2.298923 39 48 0 -2.526441 -0.135207 4.214293 40 34 0 -1.306477 1.319416 -2.313119 41 48 0 -2.526635 -0.178019 -4.213203 42 34 0 -1.315797 -2.621433 -4.485341 43 48 0 -2.714463 -3.769060 -6.449845 44 48 0 -2.527042 -3.583773 -2.223226 45 48 0 -2.527754 3.737306 1.953467 46 34 0 -1.317744 5.195435 -0.026424 47 48 0 -2.716719 7.470500 -0.038503 48 48 0 -2.527334 3.716713 -1.991334 49 34 0 -5.022475 -0.000613 0.000250 50 48 0 -5.454649 -2.734646 0.014094 51 48 0 -5.453804 1.378055 2.360951 52 48 0 -5.453572 1.353955 -2.374863 53 34 0 -5.168860 -4.090209 -2.290456 54 48 0 -5.543044 -2.737724 -4.685259 55 34 0 -5.193186 -4.073680 -6.972657 56 34 0 -5.168507 0.012686 -4.687842 57 34 0 -5.169037 -4.066871 2.332091 58 48 0 -5.542930 -2.690050 4.713102 59 34 0 -5.192683 -4.002411 7.013995 60 34 0 -5.168294 0.060276 4.687413 61 34 0 -5.169764 4.052005 2.355778 62 48 0 -5.544166 5.424614 -0.027844 63 34 0 -5.195967 8.073791 -0.041575 64 34 0 -5.169328 4.027722 -2.396960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033020 0.0028437 0.0028436 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.6326529622 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 5 forward-backward iterations EnCoef did 10 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1836.11374780 A.U. after 24 cycles Convg = 0.6041D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88188. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000013042 0.000030647 0.000019750 2 34 0.000037188 0.000014755 -0.000005423 3 34 0.000006058 0.000012429 0.000026465 4 34 0.000001757 0.000013554 -0.000003654 5 48 0.000008213 -0.000034056 -0.000020009 6 34 -0.000021241 0.000044958 -0.000004674 7 48 0.000046983 -0.000009923 0.000030778 8 48 -0.000025735 -0.000031522 0.000019547 9 34 -0.000023411 0.000054075 -0.000034796 10 48 0.000059040 -0.000030219 0.000044857 11 48 -0.000001703 -0.000022317 -0.000030569 12 48 -0.000038654 -0.000021832 0.000007018 13 48 0.000036081 -0.000011651 0.000023321 14 34 -0.000029311 -0.000044905 -0.000023518 15 48 0.000024424 0.000040442 0.000014746 16 48 0.000013746 -0.000008542 0.000033440 17 34 0.000037863 -0.000000491 -0.000037717 18 48 -0.000015451 -0.000014549 0.000007774 19 48 -0.000027633 0.000003094 0.000001717 20 48 -0.000063645 0.000000466 0.000009543 21 34 0.000023004 0.000026262 0.000001950 22 48 -0.000031109 -0.000003870 -0.000050472 23 34 -0.000041588 -0.000000644 0.000008191 24 34 0.000035581 -0.000016710 -0.000031461 25 48 -0.000046152 0.000005148 0.000027294 26 34 -0.000017871 -0.000007740 -0.000036456 27 34 0.000017715 -0.000009768 0.000015258 28 34 0.000021822 0.000028942 -0.000000555 29 34 -0.000010966 -0.000021728 -0.000010225 30 48 0.000017589 0.000050454 0.000024807 31 34 -0.000024335 -0.000014230 -0.000017097 32 34 -0.000016327 -0.000032056 -0.000037812 33 48 0.000032451 0.000010363 0.000028839 34 34 -0.000021735 -0.000030034 -0.000044649 35 48 0.000005952 -0.000008744 0.000020953 36 34 0.000023698 0.000034869 -0.000003119 37 48 0.000007946 0.000013797 0.000011671 38 34 0.000010468 0.000018699 0.000026841 39 48 -0.000039399 -0.000038476 -0.000018738 40 34 0.000027012 0.000024591 0.000002806 41 48 -0.000036111 -0.000026667 -0.000006750 42 34 -0.000007799 0.000011400 0.000011556 43 48 0.000023648 -0.000015027 -0.000005832 44 48 0.000041425 -0.000003368 0.000035555 45 48 -0.000017833 -0.000014282 -0.000009375 46 34 -0.000002416 0.000016917 -0.000004643 47 48 -0.000012423 -0.000014072 -0.000006440 48 48 0.000000436 -0.000008794 -0.000000767 49 34 -0.000022211 0.000016886 -0.000055507 50 48 0.000062338 0.000010784 0.000032677 51 48 0.000002490 0.000003686 -0.000021682 52 48 -0.000054441 0.000004872 0.000028025 53 34 -0.000041012 -0.000001775 -0.000022427 54 48 0.000007262 0.000027855 0.000012519 55 34 -0.000022311 -0.000008921 -0.000013279 56 34 0.000019347 0.000002305 0.000012553 57 34 -0.000032804 -0.000001409 -0.000015959 58 48 0.000028401 0.000014049 0.000005038 59 34 -0.000016381 -0.000023732 -0.000009477 60 34 0.000022523 0.000003840 0.000007459 61 34 0.000024284 0.000003836 0.000000507 62 48 -0.000010639 -0.000013493 0.000008551 63 34 0.000023873 0.000006483 0.000016709 64 34 0.000008988 -0.000004911 0.000004365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063645 RMS 0.000024413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043703 RMS 0.000008793 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -7.63D-06 DEPred=-5.72D-07 R= 1.33D+01 SS= 1.41D+00 RLast= 7.03D-03 DXNew= 8.4090D-02 2.1103D-02 Trust test= 1.33D+01 RLast= 7.03D-03 DXMaxT set to 5.00D-02 ITU= 1 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00174 0.00252 0.00689 0.00818 0.00943 Eigenvalues --- 0.01044 0.01174 0.01359 0.01394 0.01417 Eigenvalues --- 0.01435 0.01482 0.01511 0.01515 0.01570 Eigenvalues --- 0.01652 0.01764 0.01877 0.01990 0.02084 Eigenvalues --- 0.02114 0.02134 0.02246 0.02295 0.02337 Eigenvalues --- 0.02808 0.02972 0.02997 0.03028 0.03096 Eigenvalues --- 0.03122 0.03214 0.03268 0.03439 0.03456 Eigenvalues --- 0.03557 0.03658 0.03680 0.03710 0.03807 Eigenvalues --- 0.03827 0.03931 0.03951 0.04011 0.04095 Eigenvalues --- 0.04124 0.04201 0.04259 0.04336 0.04443 Eigenvalues --- 0.04650 0.04720 0.04763 0.04805 0.04988 Eigenvalues --- 0.05127 0.05206 0.05261 0.05346 0.05396 Eigenvalues --- 0.05420 0.05451 0.05492 0.05540 0.05658 Eigenvalues --- 0.05707 0.05810 0.05950 0.05971 0.06020 Eigenvalues --- 0.06041 0.06164 0.06184 0.06204 0.06239 Eigenvalues --- 0.06306 0.06347 0.06392 0.06398 0.06420 Eigenvalues --- 0.06443 0.06477 0.06505 0.06533 0.06548 Eigenvalues --- 0.06573 0.06593 0.06614 0.06661 0.06674 Eigenvalues --- 0.06685 0.06748 0.06816 0.06847 0.06874 Eigenvalues --- 0.06886 0.06925 0.07026 0.07084 0.07102 Eigenvalues --- 0.07114 0.07171 0.07244 0.07250 0.07274 Eigenvalues --- 0.07305 0.07319 0.07335 0.07339 0.07373 Eigenvalues --- 0.07398 0.07468 0.07480 0.07526 0.07533 Eigenvalues --- 0.07562 0.07618 0.07663 0.07682 0.07713 Eigenvalues --- 0.07756 0.07799 0.07825 0.07842 0.07931 Eigenvalues --- 0.07952 0.07976 0.08115 0.08131 0.08301 Eigenvalues --- 0.08345 0.08477 0.08520 0.08562 0.08609 Eigenvalues --- 0.08705 0.08766 0.08855 0.08918 0.08941 Eigenvalues --- 0.08990 0.09074 0.09154 0.09219 0.09283 Eigenvalues --- 0.09290 0.09386 0.09548 0.09623 0.09861 Eigenvalues --- 0.09897 0.10008 0.10146 0.10364 0.10414 Eigenvalues --- 0.10471 0.10632 0.10719 0.10847 0.10967 Eigenvalues --- 0.11117 0.11239 0.11306 0.11456 0.11889 Eigenvalues --- 0.12227 0.12493 0.12691 0.12780 0.12799 Eigenvalues --- 0.13251 0.13504 0.13656 0.13725 0.13951 Eigenvalues --- 0.14005 0.14277 0.14508 0.14743 0.15086 Eigenvalues --- 0.15601 0.16307 0.16668 0.18198 0.20904 Eigenvalues --- 0.27609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.69742585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02927 0.08132 -0.27286 0.26910 -0.10683 Iteration 1 RMS(Cart)= 0.00055491 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25125 0.00000 0.00001 -0.00003 -0.00002 5.25123 R2 5.25126 0.00000 0.00002 -0.00019 -0.00017 5.25109 R3 5.25098 0.00001 -0.00001 0.00035 0.00034 5.25132 R4 5.71922 -0.00001 -0.00004 -0.00062 -0.00066 5.71856 R5 5.07905 0.00003 0.00001 0.00009 0.00010 5.07915 R6 5.07915 -0.00002 -0.00003 0.00003 0.00000 5.07915 R7 5.07909 0.00003 0.00002 0.00002 0.00004 5.07913 R8 5.07904 -0.00001 0.00001 -0.00031 -0.00031 5.07874 R9 5.07890 -0.00001 0.00001 -0.00029 -0.00028 5.07862 R10 5.07890 -0.00001 0.00000 -0.00037 -0.00037 5.07853 R11 5.25653 0.00000 0.00000 0.00009 0.00009 5.25662 R12 5.09620 0.00000 0.00000 -0.00020 -0.00020 5.09600 R13 4.96870 -0.00003 0.00000 -0.00013 -0.00012 4.96858 R14 5.25737 -0.00002 0.00003 -0.00009 -0.00006 5.25731 R15 6.28787 0.00000 -0.00002 -0.00055 -0.00057 6.28730 R16 4.81333 0.00001 0.00001 0.00003 0.00004 4.81337 R17 5.25655 0.00000 -0.00001 0.00014 0.00013 5.25668 R18 5.09636 0.00000 0.00000 0.00013 0.00013 5.09650 R19 4.96902 -0.00004 0.00002 -0.00018 -0.00016 4.96886 R20 5.25704 -0.00002 0.00002 -0.00022 -0.00020 5.25684 R21 6.28772 0.00001 -0.00008 -0.00075 -0.00083 6.28689 R22 4.81321 0.00002 0.00000 0.00001 0.00001 4.81322 R23 5.09632 0.00001 0.00000 0.00019 0.00019 5.09651 R24 5.09641 0.00000 -0.00001 0.00034 0.00033 5.09674 R25 5.25706 -0.00001 0.00003 0.00027 0.00030 5.25736 R26 5.09636 0.00001 0.00001 -0.00021 -0.00020 5.09616 R27 4.96846 0.00004 0.00002 -0.00006 -0.00005 4.96842 R28 5.25689 0.00000 0.00001 0.00009 0.00010 5.25699 R29 6.28675 0.00001 -0.00014 0.00008 -0.00005 6.28670 R30 4.81331 -0.00001 0.00000 0.00007 0.00007 4.81338 R31 5.09653 0.00000 -0.00001 0.00031 0.00030 5.09683 R32 5.26823 0.00000 0.00004 0.00086 0.00091 5.26914 R33 5.26696 0.00001 -0.00001 -0.00021 -0.00022 5.26675 R34 5.26837 -0.00003 0.00008 -0.00019 -0.00011 5.26825 R35 5.13649 -0.00002 -0.00004 -0.00018 -0.00022 5.13627 R36 5.13616 -0.00001 -0.00005 0.00016 0.00011 5.13627 R37 5.82519 0.00001 0.00021 0.00087 0.00108 5.82627 R38 5.13637 -0.00001 -0.00001 -0.00003 -0.00005 5.13632 R39 5.13651 0.00001 -0.00002 0.00009 0.00007 5.13658 R40 5.82300 -0.00001 0.00007 0.00058 0.00065 5.82366 R41 5.13587 0.00001 -0.00006 0.00033 0.00027 5.13614 R42 5.13639 0.00000 0.00002 -0.00024 -0.00022 5.13617 R43 5.82372 -0.00001 0.00002 0.00036 0.00038 5.82409 R44 5.23646 0.00002 -0.00004 0.00011 0.00007 5.23653 R45 5.14320 -0.00002 0.00006 0.00047 0.00053 5.14373 R46 5.23670 0.00000 0.00000 0.00005 0.00005 5.23675 R47 5.56310 0.00001 -0.00007 -0.00074 -0.00081 5.56229 R48 5.23585 0.00003 -0.00004 -0.00043 -0.00047 5.23538 R49 5.14312 0.00000 0.00003 0.00049 0.00052 5.14364 R50 5.23666 0.00002 -0.00003 0.00053 0.00050 5.23716 R51 5.56277 0.00001 -0.00004 -0.00073 -0.00077 5.56200 R52 5.23618 0.00001 -0.00003 -0.00053 -0.00056 5.23562 R53 5.14326 -0.00003 0.00004 0.00021 0.00025 5.14351 R54 5.23625 0.00003 -0.00002 0.00003 0.00001 5.23625 R55 5.56286 -0.00002 -0.00008 -0.00090 -0.00098 5.56187 R56 5.23546 0.00003 0.00000 -0.00002 -0.00003 5.23543 R57 5.23548 0.00000 -0.00003 0.00017 0.00014 5.23562 R58 5.23531 -0.00001 -0.00006 -0.00042 -0.00048 5.23483 R59 5.57859 0.00002 0.00022 0.00189 0.00211 5.58070 R60 5.11974 0.00000 -0.00001 -0.00015 -0.00016 5.11958 R61 5.12030 -0.00002 0.00001 0.00005 0.00006 5.12036 R62 5.17860 -0.00001 0.00001 0.00005 0.00006 5.17866 R63 5.08496 0.00001 -0.00001 -0.00047 -0.00048 5.08448 R64 5.04709 -0.00001 0.00001 0.00009 0.00010 5.04719 R65 5.17928 -0.00003 0.00004 -0.00026 -0.00021 5.17907 R66 6.59614 0.00000 0.00016 0.00110 0.00126 6.59739 R67 4.82195 -0.00001 0.00003 0.00008 0.00011 4.82206 R68 5.12018 0.00000 0.00000 0.00022 0.00022 5.12040 R69 5.12028 -0.00001 0.00002 -0.00018 -0.00016 5.12011 R70 5.08524 0.00000 -0.00003 0.00013 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-0.00053 -0.00057 3.11267 D498 0.42520 0.00000 -0.00009 -0.00127 -0.00137 0.42384 D499 -0.71815 0.00001 0.00002 -0.00007 -0.00005 -0.71820 D500 -2.30887 0.00000 0.00007 0.00027 0.00034 -2.30853 D501 1.16593 0.00000 0.00007 0.00075 0.00082 1.16675 D502 -0.42479 -0.00001 0.00013 0.00109 0.00122 -0.42358 D503 -1.52222 0.00001 0.00002 0.00015 0.00017 -1.52205 D504 -3.11294 0.00000 0.00007 0.00049 0.00056 -3.11238 D505 -0.71846 -0.00001 0.00004 0.00019 0.00022 -0.71824 D506 -1.52225 -0.00001 0.00004 -0.00006 -0.00002 -1.52227 D507 1.16571 0.00000 0.00006 0.00073 0.00080 1.16650 D508 -2.30918 0.00000 0.00007 0.00088 0.00096 -2.30822 D509 -3.11296 0.00000 0.00008 0.00064 0.00072 -3.11224 D510 -0.42501 0.00000 0.00010 0.00143 0.00154 -0.42347 D511 0.71822 0.00000 -0.00005 -0.00027 -0.00032 0.71791 D512 2.30901 0.00001 -0.00006 -0.00027 -0.00033 2.30868 D513 -1.16589 0.00000 -0.00009 -0.00106 -0.00114 -1.16703 D514 0.42490 0.00001 -0.00009 -0.00106 -0.00115 0.42375 D515 1.52220 -0.00001 -0.00006 -0.00046 -0.00052 1.52169 D516 3.11299 0.00000 -0.00007 -0.00046 -0.00053 3.11246 D517 -0.71846 0.00000 0.00001 -0.00007 -0.00005 -0.71851 D518 -1.52258 0.00000 0.00001 -0.00001 0.00000 -1.52257 D519 1.16594 0.00000 0.00009 0.00070 0.00079 1.16673 D520 -2.30906 0.00001 0.00006 0.00056 0.00062 -2.30844 D521 -3.11317 0.00001 0.00006 0.00062 0.00067 -3.11250 D522 -0.42466 0.00001 0.00014 0.00132 0.00146 -0.42320 D523 0.71865 0.00000 -0.00001 -0.00024 -0.00025 0.71840 D524 2.30928 -0.00001 -0.00006 -0.00042 -0.00048 2.30880 D525 -1.16587 0.00000 -0.00009 -0.00101 -0.00110 -1.16698 D526 0.42476 -0.00001 -0.00014 -0.00120 -0.00134 0.42342 D527 1.52268 0.00000 0.00000 -0.00021 -0.00020 1.52247 D528 3.11330 -0.00001 -0.00005 -0.00039 -0.00044 3.11287 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004395 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-5.076991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.501807 0.001066 0.000743 2 34 0 -6.266874 1.286112 -2.341312 3 34 0 -6.265899 1.385552 2.285661 4 34 0 -6.268036 -2.669483 0.057680 5 48 0 -4.922368 -3.468893 -2.126976 6 34 0 -6.183313 -2.721947 -4.491266 7 48 0 -4.372535 -3.710824 -6.121057 8 48 0 -4.922497 -3.374737 2.274546 9 34 0 -6.182598 -2.527233 4.605175 10 48 0 -4.370978 -3.445909 6.274863 11 48 0 -4.919022 -0.107671 4.068991 12 48 0 -4.919907 -0.281150 -4.059880 13 48 0 -4.919394 3.657417 1.787185 14 34 0 -6.181849 5.251411 -0.111584 15 48 0 -4.370691 7.156799 -0.153466 16 48 0 -4.920284 3.577446 -1.940562 17 34 0 -2.475675 0.001315 -0.000183 18 48 0 -1.776905 -2.697392 0.057828 19 48 0 -1.774761 1.299032 -2.364978 20 48 0 -1.775055 1.399718 2.307554 21 34 0 -2.300041 0.145500 4.660949 22 48 0 -1.625378 -2.541967 4.627838 23 34 0 -1.960379 -3.843332 6.994947 24 34 0 -2.303840 -4.108756 -2.204452 25 48 0 -1.626335 -2.737666 -4.514529 26 34 0 -1.961979 -4.139276 -6.823545 27 34 0 -2.303749 -4.011096 2.378203 28 34 0 -2.300974 -0.053751 -4.662961 29 34 0 -2.301422 3.964101 -2.456854 30 48 0 -1.624846 5.278976 -0.113905 31 34 0 -1.960134 7.979459 -0.171633 32 34 0 -2.300534 4.066277 2.284163 33 48 0 2.068412 -0.000535 0.000297 34 34 0 1.306037 -2.663448 0.056763 35 48 0 2.528775 -3.618182 -2.164269 36 34 0 1.315713 -2.694159 -4.441243 37 48 0 2.711912 -3.873540 -6.388849 38 34 0 1.306787 1.282373 -2.334257 39 48 0 2.526461 -0.246385 -4.209683 40 34 0 1.306718 1.380432 2.277686 41 48 0 2.527595 -0.066580 4.216098 42 34 0 1.316818 -2.502013 4.552238 43 48 0 2.714050 -3.596778 6.547680 44 48 0 2.528712 -3.523753 2.316577 45 48 0 2.528022 3.684424 -2.051682 46 34 0 1.317137 5.193780 -0.111166 47 48 0 2.713620 7.469972 -0.159446 48 48 0 2.527306 3.768483 1.892462 49 34 0 5.021592 0.000283 -0.000552 50 48 0 5.455062 -2.732708 0.057559 51 48 0 5.453933 1.315751 -2.396742 52 48 0 5.453655 1.416839 2.337617 53 34 0 5.170416 -4.027430 2.397027 54 48 0 5.543204 -2.612575 4.755706 55 34 0 5.193046 -3.888372 7.076950 56 34 0 5.169369 0.137136 4.685360 57 34 0 5.170288 -4.126205 -2.224186 58 48 0 5.542216 -2.813412 -4.641303 59 34 0 5.190955 -4.187037 -6.905930 60 34 0 5.168387 -0.063154 -4.687602 61 34 0 5.169978 3.989089 -2.462423 62 48 0 5.542470 5.424812 -0.115856 63 34 0 5.192932 8.073394 -0.171568 64 34 0 5.169157 4.090366 2.289406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033020 0.0028439 0.0028437 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.7508888081 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 5 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1836.11375491 A.U. after 24 cycles Convg = 0.3239D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88192. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000003213 0.000011150 0.000032710 2 34 0.000027574 0.000026784 -0.000004413 3 34 0.000009238 0.000003912 0.000011332 4 34 0.000018586 0.000009969 0.000004183 5 48 -0.000014323 -0.000027939 0.000003116 6 34 0.000003067 0.000038585 -0.000000528 7 48 0.000024611 -0.000016073 0.000025875 8 48 -0.000029901 -0.000017696 -0.000009936 9 34 -0.000006333 0.000045463 -0.000021828 10 48 0.000032812 -0.000037467 0.000034981 11 48 0.000009746 -0.000019461 -0.000036340 12 48 -0.000044205 -0.000007912 -0.000001935 13 48 0.000045610 -0.000000868 0.000052394 14 34 -0.000036046 -0.000047392 -0.000031193 15 48 0.000025032 0.000044711 0.000015097 16 48 0.000017549 0.000006197 0.000023844 17 34 -0.000010306 -0.000021343 -0.000053285 18 48 -0.000007146 -0.000006308 0.000003509 19 48 -0.000027527 0.000010026 0.000022623 20 48 -0.000048701 0.000021964 -0.000010147 21 34 0.000018964 0.000021991 0.000001315 22 48 -0.000026648 -0.000022098 -0.000049057 23 34 -0.000023111 0.000017683 0.000026130 24 34 0.000033426 -0.000013590 -0.000064878 25 48 -0.000058012 -0.000001640 0.000052427 26 34 0.000005483 0.000010563 -0.000030168 27 34 0.000032332 0.000010312 0.000045423 28 34 0.000010387 -0.000002290 -0.000019426 29 34 -0.000027601 -0.000055714 -0.000006688 30 48 0.000044433 0.000043012 0.000026098 31 34 -0.000027635 -0.000010167 -0.000018765 32 34 -0.000019122 -0.000011811 -0.000050289 33 48 0.000002269 0.000042881 0.000046305 34 34 -0.000007284 -0.000029656 -0.000035069 35 48 0.000004218 -0.000033307 0.000042213 36 34 0.000014737 0.000045496 0.000001653 37 48 0.000013456 0.000008959 -0.000001467 38 34 -0.000000632 -0.000015357 0.000001143 39 48 -0.000019527 -0.000010854 -0.000040134 40 34 0.000042024 0.000013007 -0.000003822 41 48 -0.000012588 -0.000043530 0.000001275 42 34 0.000007949 0.000019777 0.000026481 43 48 0.000000740 -0.000005873 -0.000014433 44 48 0.000038607 -0.000021839 0.000036647 45 48 -0.000005096 0.000007092 0.000011262 46 34 -0.000008101 0.000017872 -0.000006123 47 48 -0.000021259 0.000001089 -0.000013965 48 48 -0.000018609 -0.000018131 -0.000008073 49 34 -0.000030009 0.000001226 -0.000050552 50 48 0.000063023 0.000030410 0.000015889 51 48 0.000000899 0.000006966 -0.000025328 52 48 -0.000018659 0.000006919 0.000032268 53 34 -0.000038316 0.000016100 -0.000024308 54 48 0.000010740 0.000026006 0.000037832 55 34 -0.000001354 -0.000007605 -0.000021997 56 34 0.000011680 -0.000001535 -0.000001033 57 34 -0.000041231 -0.000018591 -0.000035795 58 48 0.000021711 0.000036488 0.000014556 59 34 -0.000026396 -0.000029091 0.000002490 60 34 0.000017610 -0.000015969 0.000016442 61 34 0.000023009 -0.000017694 -0.000016404 62 48 -0.000008749 -0.000009974 0.000014358 63 34 0.000015505 -0.000008472 0.000012181 64 34 0.000014186 0.000004637 0.000013330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064878 RMS 0.000025570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050893 RMS 0.000008659 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -7.10D-06 DEPred=-5.08D-07 R= 1.40D+01 SS= 1.41D+00 RLast= 1.52D-02 DXNew= 8.4090D-02 4.5571D-02 Trust test= 1.40D+01 RLast= 1.52D-02 DXMaxT set to 5.00D-02 ITU= 1 1 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00207 0.00365 0.00579 0.00807 0.00944 Eigenvalues --- 0.01043 0.01247 0.01361 0.01388 0.01405 Eigenvalues --- 0.01435 0.01482 0.01515 0.01569 0.01583 Eigenvalues --- 0.01649 0.01771 0.01898 0.02031 0.02104 Eigenvalues --- 0.02116 0.02145 0.02267 0.02281 0.02360 Eigenvalues --- 0.02894 0.02984 0.03005 0.03041 0.03102 Eigenvalues --- 0.03175 0.03234 0.03264 0.03455 0.03458 Eigenvalues --- 0.03544 0.03644 0.03682 0.03711 0.03811 Eigenvalues --- 0.03826 0.03932 0.03945 0.04060 0.04081 Eigenvalues --- 0.04123 0.04190 0.04260 0.04343 0.04460 Eigenvalues --- 0.04641 0.04711 0.04767 0.04804 0.05078 Eigenvalues --- 0.05121 0.05205 0.05272 0.05370 0.05399 Eigenvalues --- 0.05417 0.05452 0.05489 0.05625 0.05688 Eigenvalues --- 0.05698 0.05817 0.05932 0.05973 0.06021 Eigenvalues --- 0.06045 0.06169 0.06191 0.06235 0.06246 Eigenvalues --- 0.06322 0.06363 0.06397 0.06403 0.06440 Eigenvalues --- 0.06456 0.06477 0.06506 0.06518 0.06549 Eigenvalues --- 0.06573 0.06592 0.06625 0.06645 0.06682 Eigenvalues --- 0.06693 0.06729 0.06788 0.06857 0.06865 Eigenvalues --- 0.06878 0.06926 0.07042 0.07064 0.07117 Eigenvalues --- 0.07127 0.07180 0.07208 0.07249 0.07266 Eigenvalues --- 0.07307 0.07319 0.07333 0.07355 0.07383 Eigenvalues --- 0.07397 0.07442 0.07487 0.07524 0.07529 Eigenvalues --- 0.07602 0.07611 0.07662 0.07680 0.07737 Eigenvalues --- 0.07757 0.07797 0.07824 0.07855 0.07917 Eigenvalues --- 0.07950 0.07999 0.08081 0.08118 0.08321 Eigenvalues --- 0.08348 0.08485 0.08526 0.08574 0.08634 Eigenvalues --- 0.08693 0.08790 0.08859 0.08932 0.08937 Eigenvalues --- 0.08960 0.09149 0.09163 0.09249 0.09289 Eigenvalues --- 0.09365 0.09392 0.09550 0.09629 0.09836 Eigenvalues --- 0.09911 0.10022 0.10183 0.10351 0.10417 Eigenvalues --- 0.10540 0.10640 0.10707 0.10877 0.10963 Eigenvalues --- 0.11173 0.11235 0.11399 0.11440 0.11787 Eigenvalues --- 0.12022 0.12417 0.12687 0.12754 0.12859 Eigenvalues --- 0.13272 0.13487 0.13655 0.13803 0.13913 Eigenvalues --- 0.14002 0.14239 0.14468 0.14766 0.15154 Eigenvalues --- 0.15663 0.16144 0.16799 0.17796 0.20620 Eigenvalues --- 0.27924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.55074681D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86079 -0.44492 0.07267 0.30441 0.20705 Iteration 1 RMS(Cart)= 0.00027061 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25123 0.00000 -0.00004 -0.00005 -0.00009 5.25113 R2 5.25109 0.00002 0.00017 0.00010 0.00027 5.25136 R3 5.25132 0.00001 -0.00010 0.00011 0.00001 5.25133 R4 5.71856 0.00000 0.00016 0.00012 0.00028 5.71884 R5 5.07915 0.00003 0.00008 0.00004 0.00012 5.07927 R6 5.07915 -0.00002 -0.00001 -0.00009 -0.00010 5.07905 R7 5.07913 0.00003 -0.00004 0.00011 0.00007 5.07920 R8 5.07874 0.00001 0.00004 0.00009 0.00013 5.07887 R9 5.07862 0.00001 0.00016 0.00012 0.00028 5.07890 R10 5.07853 0.00000 0.00027 -0.00004 0.00023 5.07876 R11 5.25662 0.00000 -0.00007 0.00008 0.00001 5.25664 R12 5.09600 0.00001 0.00012 0.00008 0.00020 5.09620 R13 4.96858 -0.00001 0.00007 -0.00001 0.00007 4.96865 R14 5.25731 -0.00002 -0.00015 -0.00010 -0.00025 5.25706 R15 6.28730 0.00000 0.00018 0.00001 0.00019 6.28750 R16 4.81337 0.00001 0.00002 0.00003 0.00005 4.81342 R17 5.25668 0.00000 -0.00007 0.00012 0.00005 5.25673 R18 5.09650 -0.00001 -0.00003 -0.00001 -0.00004 5.09646 R19 4.96886 -0.00004 -0.00014 -0.00005 -0.00019 4.96868 R20 5.25684 -0.00001 0.00004 -0.00004 0.00000 5.25684 R21 6.28689 0.00001 0.00034 -0.00007 0.00027 6.28716 R22 4.81322 0.00002 0.00007 0.00002 0.00008 4.81330 R23 5.09651 0.00001 -0.00004 0.00003 -0.00001 5.09650 R24 5.09674 -0.00001 -0.00020 -0.00011 -0.00030 5.09644 R25 5.25736 -0.00002 -0.00024 -0.00007 -0.00032 5.25704 R26 5.09616 0.00001 0.00016 0.00003 0.00019 5.09635 R27 4.96842 0.00004 0.00006 0.00014 0.00020 4.96862 R28 5.25699 0.00000 -0.00005 0.00001 -0.00004 5.25695 R29 6.28670 0.00001 0.00001 0.00017 0.00018 6.28688 R30 4.81338 -0.00001 -0.00005 0.00001 -0.00004 4.81334 R31 5.09683 -0.00002 -0.00010 -0.00020 -0.00030 5.09653 R32 5.26914 -0.00002 -0.00048 -0.00004 -0.00052 5.26862 R33 5.26675 0.00001 0.00022 -0.00003 0.00019 5.26694 R34 5.26825 0.00000 -0.00008 0.00015 0.00008 5.26833 R35 5.13627 -0.00002 -0.00003 0.00001 -0.00002 5.13625 R36 5.13627 -0.00003 0.00005 -0.00028 -0.00023 5.13605 R37 5.82627 0.00000 -0.00054 0.00019 -0.00036 5.82591 R38 5.13632 -0.00001 -0.00006 -0.00011 -0.00017 5.13615 R39 5.13658 0.00000 0.00007 -0.00006 0.00001 5.13660 R40 5.82366 -0.00001 -0.00030 0.00038 0.00008 5.82374 R41 5.13614 0.00000 -0.00015 0.00014 -0.00001 5.13613 R42 5.13617 0.00000 0.00016 -0.00011 0.00005 5.13622 R43 5.82409 -0.00002 -0.00028 0.00007 -0.00021 5.82388 R44 5.23653 0.00001 0.00016 -0.00011 0.00006 5.23659 R45 5.14373 -0.00003 -0.00045 -0.00013 -0.00058 5.14315 R46 5.23675 0.00000 -0.00015 0.00007 -0.00008 5.23667 R47 5.56229 0.00001 0.00040 -0.00003 0.00037 5.56266 R48 5.23538 0.00005 0.00056 0.00005 0.00061 5.23599 R49 5.14364 -0.00002 -0.00034 -0.00012 -0.00047 5.14317 R50 5.23716 0.00000 -0.00004 -0.00003 -0.00006 5.23709 R51 5.56200 0.00001 0.00041 0.00006 0.00047 5.56247 R52 5.23562 0.00003 0.00041 0.00007 0.00048 5.23610 R53 5.14351 -0.00003 -0.00030 -0.00009 -0.00039 5.14312 R54 5.23625 0.00003 0.00000 0.00018 0.00018 5.23643 R55 5.56187 -0.00002 0.00044 -0.00004 0.00040 5.56228 R56 5.23543 0.00003 0.00014 0.00001 0.00015 5.23558 R57 5.23562 -0.00002 -0.00011 -0.00008 -0.00019 5.23543 R58 5.23483 0.00001 0.00048 -0.00005 0.00042 5.23525 R59 5.58070 0.00001 -0.00120 0.00048 -0.00073 5.57998 R60 5.11958 0.00001 0.00010 -0.00003 0.00008 5.11966 R61 5.12036 -0.00002 -0.00011 0.00000 -0.00011 5.12025 R62 5.17866 -0.00002 -0.00027 0.00001 -0.00025 5.17841 R63 5.08448 0.00003 0.00026 0.00011 0.00037 5.08485 R64 5.04719 -0.00001 -0.00014 0.00000 -0.00014 5.04705 R65 5.17907 -0.00002 -0.00022 -0.00007 -0.00029 5.17878 R66 6.59739 0.00000 -0.00055 -0.00007 -0.00062 6.59677 R67 4.82206 -0.00001 -0.00013 -0.00005 -0.00018 4.82188 R68 5.12040 -0.00001 -0.00022 -0.00001 -0.00023 5.12017 R69 5.12011 0.00000 0.00003 0.00000 0.00003 5.12014 R70 5.08535 -0.00001 -0.00006 -0.00004 -0.00010 5.08525 R71 5.12037 -0.00002 -0.00010 -0.00010 -0.00020 5.12016 R72 5.12008 -0.00002 -0.00017 -0.00001 -0.00018 5.11990 R73 5.17878 -0.00002 0.00008 -0.00012 -0.00005 5.17873 R74 5.08497 0.00001 0.00011 0.00003 0.00014 5.08511 R75 5.04686 0.00001 0.00004 0.00009 0.00013 5.04699 R76 5.17896 -0.00001 -0.00025 0.00011 -0.00014 5.17882 R77 6.59618 0.00001 -0.00079 0.00000 -0.00079 6.59539 R78 4.82179 0.00000 -0.00004 0.00000 -0.00004 4.82175 R79 5.08430 0.00004 0.00046 0.00008 0.00054 5.08484 R80 5.17868 -0.00001 -0.00007 -0.00004 -0.00011 5.17857 R81 5.08525 -0.00002 0.00001 -0.00002 -0.00001 5.08523 R82 5.04721 -0.00002 -0.00010 -0.00002 -0.00012 5.04710 R83 5.17885 -0.00001 -0.00006 -0.00009 -0.00015 5.17870 R84 6.59701 -0.00002 -0.00114 0.00010 -0.00104 6.59597 R85 4.82204 -0.00001 -0.00017 -0.00005 -0.00022 4.82183 R86 5.08493 -0.00001 0.00016 -0.00006 0.00010 5.08502 R87 5.23031 -0.00004 0.00012 -0.00022 -0.00010 5.23021 R88 5.22983 -0.00001 0.00007 -0.00014 -0.00007 5.22976 R89 5.23026 -0.00002 0.00008 0.00000 0.00008 5.23033 R90 5.08138 -0.00001 -0.00006 -0.00006 -0.00011 5.08126 R91 5.08097 0.00003 0.00016 0.00017 0.00033 5.08130 R92 5.08156 0.00001 0.00001 0.00000 0.00001 5.08157 R93 5.08181 0.00001 -0.00013 0.00002 -0.00011 5.08170 R94 5.08134 0.00001 -0.00008 0.00003 -0.00005 5.08130 R95 5.08158 0.00001 -0.00014 0.00002 -0.00013 5.08145 R96 5.24519 0.00000 -0.00006 0.00003 -0.00003 5.24516 R97 5.04894 0.00002 0.00020 0.00007 0.00027 5.04922 R98 5.24569 0.00000 -0.00009 -0.00017 -0.00025 5.24543 R99 5.24521 0.00003 0.00018 0.00013 0.00030 5.24551 R100 5.04906 0.00003 0.00029 0.00008 0.00037 5.04943 R101 5.24576 0.00000 0.00004 0.00001 0.00004 5.24580 R102 5.24597 -0.00002 -0.00019 -0.00003 -0.00022 5.24575 R103 5.04959 0.00002 -0.00004 0.00007 0.00004 5.04963 R104 5.24561 0.00000 -0.00015 0.00000 -0.00015 5.24546 A1 1.96809 0.00000 0.00011 -0.00003 0.00008 1.96816 A2 1.96684 0.00000 0.00034 -0.00009 0.00025 1.96708 A3 1.84941 0.00001 -0.00022 0.00006 -0.00016 1.84925 A4 1.96725 0.00000 0.00016 0.00002 0.00018 1.96743 A5 1.84958 0.00000 -0.00015 0.00002 -0.00013 1.84945 A6 1.85024 -0.00001 -0.00034 0.00004 -0.00030 1.84994 A7 1.70245 0.00000 0.00007 -0.00003 0.00003 1.70248 A8 1.70180 0.00000 0.00026 -0.00005 0.00021 1.70201 A9 1.91916 0.00001 0.00006 0.00002 0.00007 1.91923 A10 1.70216 0.00000 0.00008 0.00004 0.00012 1.70228 A11 1.70207 0.00000 0.00003 0.00002 0.00005 1.70212 A12 1.91945 0.00001 0.00006 -0.00001 0.00005 1.91950 A13 1.70232 0.00001 0.00004 0.00003 0.00007 1.70239 A14 1.70222 0.00000 0.00022 -0.00011 0.00011 1.70233 A15 1.91963 -0.00001 -0.00001 -0.00005 -0.00006 1.91957 A16 1.96500 0.00000 -0.00011 -0.00009 -0.00020 1.96480 A17 2.18969 -0.00001 -0.00014 0.00006 -0.00008 2.18962 A18 2.07084 0.00000 0.00024 0.00002 0.00026 2.07110 A19 1.68471 0.00001 -0.00012 0.00008 -0.00004 1.68468 A20 1.46855 0.00000 0.00007 0.00000 0.00007 1.46862 A21 1.68437 0.00001 0.00013 -0.00007 0.00005 1.68442 A22 1.73062 0.00000 -0.00013 0.00002 -0.00010 1.73051 A23 2.65944 -0.00001 -0.00023 -0.00001 -0.00023 2.65921 A24 1.96533 0.00000 -0.00038 0.00007 -0.00032 1.96501 A25 2.18926 0.00000 0.00003 -0.00001 0.00002 2.18928 A26 2.07093 -0.00001 0.00029 -0.00006 0.00022 2.07116 A27 1.68452 0.00001 -0.00015 0.00004 -0.00011 1.68441 A28 1.46836 0.00001 0.00019 0.00005 0.00024 1.46860 A29 1.68437 0.00001 0.00012 -0.00005 0.00007 1.68444 A30 1.73078 0.00000 -0.00012 0.00003 -0.00010 1.73068 A31 2.65969 -0.00001 -0.00027 0.00001 -0.00026 2.65942 A32 1.96437 0.00001 -0.00007 -0.00007 -0.00014 1.96423 A33 2.18966 0.00000 -0.00008 0.00003 -0.00005 2.18960 A34 2.07195 0.00000 0.00004 0.00001 0.00005 2.07200 A35 1.96400 0.00001 -0.00010 0.00005 -0.00005 1.96394 A36 2.19006 0.00000 -0.00004 0.00000 -0.00004 2.19002 A37 2.07176 0.00000 0.00015 -0.00006 0.00009 2.07185 A38 1.96445 0.00000 -0.00006 -0.00005 -0.00011 1.96434 A39 2.19017 -0.00002 -0.00009 -0.00005 -0.00014 2.19002 A40 2.07097 0.00002 0.00016 0.00008 0.00024 2.07122 A41 1.68454 -0.00001 -0.00004 -0.00002 -0.00006 1.68448 A42 1.46878 0.00000 0.00011 -0.00002 0.00010 1.46888 A43 1.68425 0.00000 0.00004 0.00000 0.00005 1.68430 A44 1.73080 -0.00001 -0.00013 0.00000 -0.00013 1.73066 A45 2.65968 -0.00001 -0.00019 -0.00005 -0.00024 2.65944 A46 1.96471 0.00000 -0.00018 0.00002 -0.00016 1.96456 A47 2.18970 -0.00002 -0.00013 0.00000 -0.00013 2.18957 A48 2.07136 0.00002 0.00020 0.00001 0.00022 2.07158 A49 1.82401 0.00001 0.00035 -0.00005 0.00030 1.82431 A50 1.82532 -0.00001 0.00010 -0.00010 0.00000 1.82532 A51 1.82461 0.00000 0.00014 -0.00006 0.00008 1.82469 A52 1.98809 0.00000 -0.00012 0.00005 -0.00007 1.98802 A53 1.98809 0.00000 -0.00019 0.00010 -0.00008 1.98800 A54 1.98844 0.00000 -0.00016 0.00002 -0.00015 1.98830 A55 2.02270 0.00001 -0.00009 0.00012 0.00003 2.02273 A56 2.02304 0.00000 0.00004 -0.00010 -0.00006 2.02298 A57 1.81309 0.00000 0.00021 -0.00007 0.00013 1.81322 A58 2.00646 -0.00001 -0.00008 0.00006 -0.00002 2.00644 A59 1.77143 0.00000 -0.00003 -0.00001 -0.00004 1.77139 A60 1.77158 0.00000 0.00000 -0.00003 -0.00002 1.77156 A61 2.02299 0.00000 0.00003 -0.00006 -0.00003 2.02295 A62 2.02248 0.00000 0.00002 0.00003 0.00004 2.02252 A63 1.81368 0.00000 0.00010 -0.00006 0.00005 1.81372 A64 2.00633 0.00000 -0.00009 0.00007 -0.00002 2.00632 A65 1.77147 0.00000 0.00002 -0.00003 0.00000 1.77146 A66 1.77152 0.00000 -0.00007 0.00003 -0.00003 1.77149 A67 2.02278 0.00000 -0.00003 0.00001 -0.00002 2.02276 A68 2.02240 0.00000 0.00004 0.00002 0.00006 2.02246 A69 1.81330 0.00001 0.00016 -0.00004 0.00013 1.81343 A70 2.00738 -0.00001 -0.00014 0.00003 -0.00011 2.00727 A71 1.77077 0.00001 0.00013 -0.00002 0.00011 1.77089 A72 1.77152 -0.00001 -0.00012 -0.00003 -0.00015 1.77137 A73 1.61165 0.00000 0.00011 -0.00003 0.00008 1.61172 A74 1.71405 0.00000 0.00000 0.00000 0.00000 1.71405 A75 1.97161 -0.00001 0.00009 -0.00004 0.00006 1.97167 A76 1.62750 0.00000 0.00018 -0.00002 0.00016 1.62765 A77 1.62665 0.00000 0.00015 0.00001 0.00017 1.62681 A78 2.57054 0.00001 0.00020 0.00000 0.00020 2.57074 A79 2.00791 0.00001 -0.00009 0.00006 -0.00003 2.00788 A80 2.05359 0.00000 -0.00008 -0.00002 -0.00009 2.05350 A81 1.80340 -0.00001 -0.00020 -0.00003 -0.00023 1.80316 A82 2.00687 -0.00001 0.00035 -0.00005 0.00030 2.00717 A83 1.72323 0.00001 0.00021 -0.00002 0.00019 1.72343 A84 1.80394 0.00000 -0.00026 0.00005 -0.00021 1.80373 A85 1.61193 0.00001 0.00008 -0.00007 0.00001 1.61194 A86 1.71529 0.00000 -0.00024 -0.00003 -0.00027 1.71502 A87 1.97103 0.00000 0.00018 -0.00005 0.00013 1.97116 A88 1.62684 0.00000 0.00007 0.00012 0.00019 1.62704 A89 1.62730 0.00000 0.00025 -0.00016 0.00009 1.62739 A90 2.57067 0.00001 0.00008 0.00006 0.00014 2.57082 A91 2.00683 0.00000 0.00047 -0.00014 0.00032 2.00715 A92 2.05376 -0.00001 -0.00010 -0.00005 -0.00016 2.05361 A93 1.80390 0.00000 -0.00018 0.00000 -0.00019 1.80371 A94 2.00781 0.00001 -0.00019 0.00016 -0.00003 2.00778 A95 1.72338 0.00000 0.00009 0.00005 0.00014 1.72352 A96 1.80323 0.00000 -0.00015 0.00001 -0.00013 1.80310 A97 1.61217 0.00000 -0.00002 0.00005 0.00003 1.61219 A98 1.71510 0.00001 -0.00022 0.00006 -0.00016 1.71495 A99 1.97072 0.00001 0.00015 0.00014 0.00028 1.97101 A100 1.61171 0.00000 -0.00004 0.00002 -0.00002 1.61169 A101 1.71403 0.00001 -0.00008 0.00011 0.00002 1.71406 A102 1.97098 0.00000 0.00007 0.00012 0.00019 1.97117 A103 1.61191 0.00002 0.00007 0.00002 0.00009 1.61201 A104 1.71456 -0.00001 -0.00018 0.00006 -0.00012 1.71444 A105 1.97079 0.00000 0.00017 0.00001 0.00019 1.97098 A106 1.62710 0.00001 0.00025 -0.00004 0.00020 1.62730 A107 1.62689 0.00001 0.00016 0.00000 0.00016 1.62704 A108 2.57063 -0.00001 0.00007 0.00004 0.00010 2.57073 A109 2.00738 0.00001 0.00019 -0.00001 0.00018 2.00756 A110 2.05400 0.00000 -0.00010 -0.00009 -0.00018 2.05381 A111 1.80405 0.00000 -0.00031 0.00007 -0.00024 1.80381 A112 2.00704 0.00000 0.00014 0.00003 0.00018 2.00722 A113 1.72326 -0.00001 0.00006 0.00005 0.00012 1.72338 A114 1.80316 0.00000 -0.00008 -0.00003 -0.00011 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-3.11502 D425 1.35553 0.00000 -0.00048 0.00014 -0.00035 1.35519 D426 2.90509 0.00000 0.00018 -0.00001 0.00017 2.90525 D427 0.56786 0.00001 -0.00019 -0.00005 -0.00023 0.56763 D428 -1.24535 0.00000 0.00000 -0.00001 -0.00001 -1.24535 D429 -0.24452 0.00000 0.00031 -0.00012 0.00019 -0.24432 D430 -2.31538 -0.00001 0.00043 -0.00015 0.00027 -2.31511 D431 2.29742 0.00000 -0.00011 0.00004 -0.00007 2.29735 D432 0.22655 -0.00001 0.00000 0.00001 0.00001 0.22657 D433 -3.14129 0.00000 -0.00007 -0.00004 -0.00011 -3.14140 D434 3.14158 0.00000 0.00010 -0.00003 0.00006 -3.14154 D435 -0.83114 0.00000 -0.00005 0.00007 0.00002 -0.83112 D436 -0.83146 0.00000 0.00012 0.00007 0.00019 -0.83126 D437 0.83146 0.00001 -0.00015 0.00002 -0.00014 0.83133 D438 0.83115 0.00001 0.00001 0.00002 0.00004 0.83119 D439 0.77703 0.00001 -0.00008 0.00006 -0.00002 0.77701 D440 -2.90566 0.00001 0.00013 0.00008 0.00021 -2.90545 D441 -1.35556 0.00000 0.00010 -0.00001 0.00009 -1.35547 D442 1.24494 0.00001 0.00031 0.00000 0.00031 1.24525 D443 3.11441 -0.00001 0.00033 0.00000 0.00033 3.11474 D444 -0.56827 0.00000 0.00054 0.00001 0.00055 -0.56772 D445 1.05703 -0.00001 -0.00010 -0.00005 -0.00015 1.05688 D446 -1.05699 0.00000 0.00004 -0.00002 0.00003 -1.05696 D447 0.24464 0.00000 0.00001 0.00007 0.00008 0.24472 D448 2.31546 0.00000 -0.00005 0.00001 -0.00004 2.31542 D449 -2.29710 0.00000 -0.00026 0.00003 -0.00023 -2.29733 D450 -0.22627 0.00000 -0.00032 -0.00004 -0.00036 -0.22663 D451 -1.36093 0.00000 0.00008 -0.00017 -0.00009 -1.36102 D452 1.36136 -0.00001 -0.00013 0.00002 -0.00011 1.36126 D453 3.08680 0.00000 0.00045 -0.00022 0.00023 3.08703 D454 -0.47409 0.00000 0.00025 -0.00003 0.00022 -0.47388 D455 0.47387 0.00000 -0.00028 -0.00012 -0.00040 0.47347 D456 -3.08702 0.00000 -0.00048 0.00007 -0.00041 -3.08744 D457 -1.36091 0.00000 -0.00011 0.00007 -0.00004 -1.36095 D458 1.36186 0.00000 -0.00014 -0.00001 -0.00015 1.36171 D459 0.47439 0.00000 -0.00039 0.00009 -0.00031 0.47409 D460 -3.08603 -0.00001 -0.00042 0.00001 -0.00041 -3.08644 D461 3.08712 0.00001 0.00036 0.00002 0.00038 3.08750 D462 -0.47330 0.00000 0.00033 -0.00006 0.00027 -0.47303 D463 1.36116 0.00000 0.00009 0.00006 0.00014 1.36131 D464 -1.36196 0.00001 0.00002 0.00000 0.00002 -1.36194 D465 -0.47383 0.00000 0.00038 0.00002 0.00040 -0.47343 D466 3.08623 0.00000 0.00031 -0.00003 0.00028 3.08651 D467 -3.08651 -0.00001 -0.00041 0.00012 -0.00029 -3.08680 D468 0.47355 0.00000 -0.00048 0.00007 -0.00041 0.47314 D469 1.18162 0.00000 0.00006 0.00010 0.00016 1.18178 D470 -0.45304 0.00001 -0.00022 0.00018 -0.00005 -0.45309 D471 -1.54062 0.00000 0.00031 -0.00013 0.00018 -1.54044 D472 3.10791 0.00000 0.00003 -0.00005 -0.00002 3.10789 D473 -1.18130 0.00000 -0.00005 0.00002 -0.00003 -1.18133 D474 0.45281 0.00000 0.00034 -0.00004 0.00031 0.45311 D475 1.54087 0.00001 -0.00027 0.00023 -0.00004 1.54082 D476 -3.10820 0.00000 0.00012 0.00017 0.00029 -3.10791 D477 1.18123 -0.00001 0.00012 -0.00007 0.00005 1.18129 D478 -0.45339 0.00000 -0.00002 -0.00012 -0.00014 -0.45353 D479 -1.54137 0.00000 0.00013 0.00001 0.00014 -1.54124 D480 3.10719 0.00000 -0.00001 -0.00004 -0.00005 3.10713 D481 -1.18173 0.00000 -0.00024 0.00009 -0.00015 -1.18188 D482 0.45204 0.00001 0.00029 0.00006 0.00035 0.45239 D483 1.54091 -0.00001 -0.00025 0.00002 -0.00023 1.54067 D484 -3.10851 0.00000 0.00028 -0.00001 0.00027 -3.10824 D485 -1.18156 0.00000 -0.00026 0.00001 -0.00025 -1.18181 D486 0.45273 0.00000 0.00005 0.00002 0.00007 0.45280 D487 1.54144 0.00000 -0.00020 0.00009 -0.00011 1.54133 D488 -3.10746 0.00000 0.00011 0.00010 0.00021 -3.10725 D489 1.18190 0.00000 0.00019 -0.00003 0.00016 1.18205 D490 -0.45249 0.00000 -0.00003 -0.00003 -0.00006 -0.45255 D491 -1.54119 0.00001 0.00013 -0.00009 0.00005 -1.54115 D492 3.10760 0.00001 -0.00008 -0.00008 -0.00017 3.10744 D493 0.71776 0.00001 0.00019 0.00005 0.00024 0.71801 D494 1.52194 0.00001 0.00007 0.00008 0.00015 1.52210 D495 -1.16689 0.00000 0.00043 0.00006 0.00049 -1.16640 D496 2.30849 0.00001 0.00047 -0.00009 0.00038 2.30888 D497 3.11267 0.00000 0.00036 -0.00006 0.00030 3.11297 D498 0.42384 0.00000 0.00072 -0.00008 0.00063 0.42447 D499 -0.71820 0.00000 0.00005 -0.00003 0.00002 -0.71818 D500 -2.30853 -0.00001 -0.00019 -0.00005 -0.00024 -2.30877 D501 1.16675 0.00000 -0.00038 -0.00001 -0.00039 1.16636 D502 -0.42358 -0.00001 -0.00063 -0.00002 -0.00065 -0.42423 D503 -1.52205 0.00000 -0.00009 -0.00001 -0.00010 -1.52215 D504 -3.11238 -0.00001 -0.00034 -0.00002 -0.00036 -3.11274 D505 -0.71824 0.00000 -0.00009 0.00006 -0.00003 -0.71827 D506 -1.52227 0.00000 0.00006 0.00001 0.00007 -1.52219 D507 1.16650 0.00000 -0.00047 -0.00003 -0.00050 1.16600 D508 -2.30822 0.00000 -0.00055 0.00015 -0.00040 -2.30861 D509 -3.11224 0.00000 -0.00039 0.00010 -0.00029 -3.11253 D510 -0.42347 0.00000 -0.00092 0.00006 -0.00086 -0.42434 D511 0.71791 0.00000 0.00023 -0.00003 0.00020 0.71810 D512 2.30868 0.00000 0.00025 0.00003 0.00028 2.30896 D513 -1.16703 0.00000 0.00072 -0.00001 0.00070 -1.16633 D514 0.42375 0.00001 0.00074 0.00005 0.00079 0.42453 D515 1.52169 -0.00001 0.00026 -0.00012 0.00014 1.52183 D516 3.11246 0.00000 0.00028 -0.00006 0.00022 3.11269 D517 -0.71851 0.00001 0.00006 0.00003 0.00010 -0.71841 D518 -1.52257 0.00001 0.00003 0.00006 0.00009 -1.52248 D519 1.16673 0.00000 -0.00033 -0.00005 -0.00038 1.16635 D520 -2.30844 0.00000 -0.00041 0.00005 -0.00036 -2.30880 D521 -3.11250 0.00000 -0.00045 0.00008 -0.00037 -3.11287 D522 -0.42320 0.00000 -0.00081 -0.00002 -0.00084 -0.42403 D523 0.71840 0.00000 0.00012 0.00001 0.00013 0.71853 D524 2.30880 -0.00001 0.00025 -0.00004 0.00022 2.30901 D525 -1.16698 0.00001 0.00055 0.00004 0.00059 -1.16638 D526 0.42342 0.00000 0.00069 -0.00001 0.00068 0.42410 D527 1.52247 0.00000 0.00013 -0.00004 0.00009 1.52256 D528 3.11287 -0.00001 0.00027 -0.00009 0.00017 3.11304 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.200734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.502234 0.001157 0.000337 2 34 0 -6.266527 1.114201 -2.428367 3 34 0 -6.266038 1.547044 2.179587 4 34 0 -6.267979 -2.658479 0.249686 5 48 0 -4.922067 -3.613325 -1.871679 6 34 0 -6.183195 -3.038404 -4.283490 7 48 0 -4.372754 -4.142538 -5.837964 8 48 0 -4.922391 -3.202106 2.511737 9 34 0 -6.183142 -2.188431 4.774713 10 48 0 -4.372190 -2.984646 6.506696 11 48 0 -4.919408 0.186301 4.066177 12 48 0 -4.919549 -0.573117 -4.029326 13 48 0 -4.919389 3.777016 1.518480 14 34 0 -6.181890 5.229589 -0.490283 15 48 0 -4.370989 7.127420 -0.669131 16 48 0 -4.919996 3.428436 -2.193871 17 34 0 -2.475954 0.000998 -0.000343 18 48 0 -1.776773 -2.686108 0.252127 19 48 0 -1.774674 1.124919 -2.452522 20 48 0 -1.775132 1.562239 2.200488 21 34 0 -2.300377 0.481214 4.638237 22 48 0 -1.626069 -2.201742 4.799376 23 34 0 -1.961592 -3.328558 7.253967 24 34 0 -2.303428 -4.257114 -1.902412 25 48 0 -1.626309 -3.056264 -4.305872 26 34 0 -1.962134 -4.620113 -6.507909 27 34 0 -2.303586 -3.828981 2.661104 28 34 0 -2.300708 -0.389952 -4.646974 29 34 0 -2.301183 3.776455 -2.736413 30 48 0 -1.624992 5.257392 -0.494301 31 34 0 -1.960398 7.946463 -0.746554 32 34 0 -2.300403 4.220243 1.984931 33 48 0 2.069319 -0.000477 0.000324 34 34 0 1.305979 -2.652184 0.248754 35 48 0 2.528109 -3.764998 -1.897835 36 34 0 1.315984 -3.007439 -4.235798 37 48 0 2.713161 -4.324087 -6.092521 38 34 0 1.306913 1.110463 -2.420431 39 48 0 2.526689 -0.549508 -4.180518 40 34 0 1.306532 1.541067 2.172140 41 48 0 2.526879 0.237842 4.210178 42 34 0 1.316324 -2.167050 4.721270 43 48 0 2.714457 -3.115224 6.789870 44 48 0 2.527942 -3.347305 2.565023 45 48 0 2.527806 3.526837 -2.312060 46 34 0 1.317197 5.172409 -0.485534 47 48 0 2.714798 7.438440 -0.697725 48 48 0 2.527049 3.895012 1.615557 49 34 0 5.022115 0.000007 -0.000221 50 48 0 5.454902 -2.721715 0.255019 51 48 0 5.454179 1.139289 -2.485026 52 48 0 5.453417 1.581808 2.229678 53 34 0 5.169883 -3.844109 2.681769 54 48 0 5.543165 -2.262417 4.931875 55 34 0 5.193360 -3.367188 7.339431 56 34 0 5.168723 0.474856 4.663569 57 34 0 5.169781 -4.276268 -1.920366 58 48 0 5.542957 -3.140851 -4.425694 59 34 0 5.192079 -4.674218 -6.585669 60 34 0 5.168537 -0.401177 -4.670514 61 34 0 5.169840 3.800827 -2.743355 62 48 0 5.543073 5.401903 -0.506605 63 34 0 5.193941 8.039610 -0.753543 64 34 0 5.168886 4.244810 1.988604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033020 0.0028438 0.0028436 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.6640395699 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88194. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11379465 A.U. after 11 cycles Convg = 0.5118D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88194. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000003727 -0.000003075 0.000026078 2 34 -0.000013355 0.000010028 -0.000028091 3 34 0.000005457 0.000014106 -0.000015319 4 34 -0.000003405 -0.000016901 0.000001666 5 48 -0.000002711 0.000036606 0.000013265 6 34 0.000010921 0.000000660 -0.000012459 7 48 0.000003145 0.000008191 0.000032952 8 48 0.000000585 -0.000001231 0.000007001 9 34 0.000005525 0.000012593 -0.000007351 10 48 -0.000003339 0.000002330 0.000012638 11 48 0.000019506 -0.000006085 0.000015639 12 48 -0.000012600 -0.000014213 0.000014342 13 48 0.000002346 0.000006407 0.000037983 14 34 -0.000001707 -0.000006560 -0.000018928 15 48 0.000003134 -0.000003579 0.000027086 16 48 0.000025920 0.000010515 0.000017427 17 34 -0.000059087 -0.000030551 -0.000092415 18 48 -0.000004710 0.000019307 0.000059989 19 48 0.000018053 0.000004632 0.000057112 20 48 0.000022107 0.000020664 0.000025271 21 34 -0.000015969 -0.000021560 -0.000075759 22 48 0.000004666 -0.000003069 0.000000754 23 34 0.000004018 0.000006128 0.000015577 24 34 -0.000012150 0.000006797 -0.000038990 25 48 -0.000028319 0.000007180 0.000036541 26 34 0.000001225 -0.000001442 -0.000019804 27 34 0.000010844 0.000004803 -0.000005934 28 34 0.000008406 -0.000032222 -0.000026615 29 34 0.000013399 -0.000027921 -0.000011547 30 48 0.000022900 0.000017991 0.000014758 31 34 -0.000010702 -0.000000957 -0.000010777 32 34 -0.000047195 -0.000007999 -0.000049630 33 48 -0.000010844 0.000008219 0.000030278 34 34 0.000023822 0.000014970 -0.000021167 35 48 0.000018802 -0.000013690 0.000025039 36 34 0.000015718 0.000031889 0.000011845 37 48 0.000011874 0.000007155 0.000013142 38 34 -0.000030194 -0.000052127 -0.000014312 39 48 -0.000011627 0.000016920 -0.000024470 40 34 0.000005231 0.000006168 -0.000023750 41 48 0.000024431 -0.000024809 0.000026905 42 34 0.000004319 0.000022064 0.000003852 43 48 0.000003567 -0.000003680 -0.000028955 44 48 -0.000010428 -0.000020500 0.000011878 45 48 0.000014652 0.000022982 0.000011314 46 34 -0.000016084 -0.000021210 0.000000666 47 48 -0.000007952 0.000004435 0.000003691 48 48 -0.000008557 0.000003862 0.000002939 49 34 -0.000030367 -0.000024644 -0.000073400 50 48 0.000032332 0.000014021 0.000018374 51 48 -0.000008068 0.000025795 0.000026583 52 48 0.000037817 -0.000002818 0.000013829 53 34 -0.000013734 0.000009776 -0.000013919 54 48 0.000020389 -0.000005003 0.000021788 55 34 0.000002916 0.000000855 0.000018435 56 34 -0.000011915 -0.000006444 -0.000020069 57 34 -0.000010172 -0.000022780 -0.000019910 58 48 0.000004782 0.000028969 0.000017433 59 34 -0.000020108 -0.000017867 -0.000000089 60 34 0.000000687 -0.000012360 0.000008667 61 34 0.000015185 0.000007565 -0.000031989 62 48 -0.000023637 -0.000010612 0.000014481 63 34 0.000008364 0.000004429 -0.000007954 64 34 -0.000001836 -0.000003100 -0.000003612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092415 RMS 0.000021554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000040025 RMS 0.000007615 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.97D-05 DEPred=-1.20D-07 R= 3.31D+02 SS= 1.41D+00 RLast= 7.13D-03 DXNew= 8.4090D-02 2.1399D-02 Trust test= 3.31D+02 RLast= 7.13D-03 DXMaxT set to 5.00D-02 ITU= 1 1 1 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00265 0.00333 0.00744 0.00824 Eigenvalues --- 0.00962 0.01094 0.01235 0.01364 0.01399 Eigenvalues --- 0.01426 0.01477 0.01489 0.01516 0.01579 Eigenvalues --- 0.01630 0.01728 0.01879 0.01922 0.02050 Eigenvalues --- 0.02112 0.02128 0.02198 0.02294 0.02341 Eigenvalues --- 0.02537 0.02894 0.02992 0.03021 0.03067 Eigenvalues --- 0.03128 0.03180 0.03248 0.03371 0.03465 Eigenvalues --- 0.03541 0.03624 0.03654 0.03704 0.03740 Eigenvalues --- 0.03818 0.03835 0.03933 0.03953 0.04081 Eigenvalues --- 0.04124 0.04156 0.04210 0.04289 0.04446 Eigenvalues --- 0.04593 0.04688 0.04726 0.04778 0.04947 Eigenvalues --- 0.05107 0.05170 0.05229 0.05331 0.05396 Eigenvalues --- 0.05411 0.05435 0.05486 0.05516 0.05664 Eigenvalues --- 0.05722 0.05812 0.05823 0.05944 0.05971 Eigenvalues --- 0.06033 0.06050 0.06159 0.06194 0.06247 Eigenvalues --- 0.06277 0.06346 0.06377 0.06398 0.06424 Eigenvalues --- 0.06447 0.06480 0.06491 0.06535 0.06549 Eigenvalues --- 0.06561 0.06601 0.06622 0.06644 0.06677 Eigenvalues --- 0.06697 0.06730 0.06748 0.06844 0.06861 Eigenvalues --- 0.06902 0.06926 0.06973 0.07035 0.07082 Eigenvalues --- 0.07149 0.07182 0.07228 0.07242 0.07257 Eigenvalues --- 0.07300 0.07326 0.07332 0.07344 0.07370 Eigenvalues --- 0.07400 0.07459 0.07496 0.07512 0.07524 Eigenvalues --- 0.07545 0.07610 0.07648 0.07684 0.07726 Eigenvalues --- 0.07734 0.07787 0.07821 0.07894 0.07931 Eigenvalues --- 0.07956 0.07966 0.08094 0.08150 0.08263 Eigenvalues --- 0.08397 0.08477 0.08521 0.08535 0.08603 Eigenvalues --- 0.08664 0.08717 0.08843 0.08888 0.08945 Eigenvalues --- 0.08961 0.09042 0.09182 0.09241 0.09260 Eigenvalues --- 0.09309 0.09466 0.09572 0.09628 0.09831 Eigenvalues --- 0.10022 0.10035 0.10126 0.10368 0.10421 Eigenvalues --- 0.10464 0.10586 0.10714 0.10828 0.10945 Eigenvalues --- 0.11126 0.11283 0.11317 0.11622 0.11810 Eigenvalues --- 0.11979 0.12529 0.12696 0.12760 0.12837 Eigenvalues --- 0.13270 0.13466 0.13493 0.13747 0.13860 Eigenvalues --- 0.14029 0.14104 0.14582 0.14829 0.15284 Eigenvalues --- 0.15899 0.16290 0.17077 0.18143 0.21311 Eigenvalues --- 0.59123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.50022278D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.09133 0.64268 -0.19700 -0.43870 0.90169 Iteration 1 RMS(Cart)= 0.00026052 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25113 -0.00001 0.00003 -0.00032 -0.00029 5.25084 R2 5.25136 0.00001 -0.00003 0.00049 0.00046 5.25182 R3 5.25133 0.00000 -0.00010 0.00022 0.00012 5.25145 R4 5.71884 0.00000 0.00000 -0.00016 -0.00016 5.71868 R5 5.07927 0.00000 -0.00002 0.00030 0.00029 5.07956 R6 5.07905 0.00001 0.00018 -0.00027 -0.00008 5.07896 R7 5.07920 -0.00001 -0.00027 0.00035 0.00009 5.07929 R8 5.07887 0.00000 -0.00012 0.00009 -0.00003 5.07883 R9 5.07890 0.00002 -0.00005 0.00038 0.00034 5.07924 R10 5.07876 0.00000 0.00019 -0.00013 0.00006 5.07882 R11 5.25664 0.00000 -0.00012 0.00010 -0.00002 5.25662 R12 5.09620 0.00000 -0.00007 0.00026 0.00020 5.09639 R13 4.96865 0.00001 0.00009 0.00002 0.00012 4.96877 R14 5.25706 -0.00002 -0.00003 -0.00049 -0.00053 5.25653 R15 6.28750 0.00001 0.00005 -0.00022 -0.00017 6.28733 R16 4.81342 0.00000 -0.00004 0.00017 0.00013 4.81355 R17 5.25673 0.00001 -0.00015 0.00031 0.00016 5.25690 R18 5.09646 0.00001 0.00005 -0.00003 0.00003 5.09648 R19 4.96868 -0.00001 -0.00006 -0.00032 -0.00039 4.96829 R20 5.25684 0.00000 0.00005 -0.00022 -0.00017 5.25667 R21 6.28716 -0.00001 0.00024 -0.00065 -0.00041 6.28674 R22 4.81330 0.00000 0.00001 0.00010 0.00011 4.81341 R23 5.09650 0.00000 -0.00008 0.00027 0.00019 5.09669 R24 5.09644 -0.00001 0.00000 -0.00030 -0.00030 5.09614 R25 5.25704 -0.00001 -0.00007 -0.00032 -0.00038 5.25666 R26 5.09635 0.00000 -0.00002 0.00022 0.00020 5.09655 R27 4.96862 0.00000 -0.00020 0.00051 0.00031 4.96893 R28 5.25695 -0.00001 -0.00004 -0.00004 -0.00008 5.25688 R29 6.28688 0.00001 0.00005 -0.00008 -0.00003 6.28685 R30 4.81334 0.00000 -0.00003 0.00002 0.00000 4.81334 R31 5.09653 -0.00001 0.00024 -0.00056 -0.00033 5.09621 R32 5.26862 -0.00004 -0.00018 -0.00040 -0.00058 5.26805 R33 5.26694 0.00003 0.00020 0.00029 0.00049 5.26743 R34 5.26833 0.00001 -0.00028 0.00061 0.00033 5.26866 R35 5.13625 -0.00001 -0.00001 -0.00010 -0.00011 5.13614 R36 5.13605 0.00001 0.00049 -0.00064 -0.00015 5.13590 R37 5.82591 -0.00002 -0.00071 0.00090 0.00019 5.82610 R38 5.13615 0.00000 0.00003 -0.00030 -0.00026 5.13589 R39 5.13660 0.00001 0.00015 0.00002 0.00017 5.13677 R40 5.82374 0.00002 -0.00041 0.00113 0.00072 5.82446 R41 5.13613 0.00003 -0.00011 0.00058 0.00047 5.13660 R42 5.13622 -0.00002 0.00012 -0.00027 -0.00015 5.13607 R43 5.82388 -0.00002 -0.00015 -0.00008 -0.00024 5.82365 R44 5.23659 -0.00004 0.00027 -0.00046 -0.00019 5.23640 R45 5.14315 -0.00002 -0.00021 -0.00036 -0.00057 5.14258 R46 5.23667 0.00000 -0.00013 0.00002 -0.00011 5.23656 R47 5.56266 -0.00001 0.00030 -0.00050 -0.00021 5.56246 R48 5.23599 0.00002 0.00036 0.00038 0.00073 5.23672 R49 5.14317 -0.00001 -0.00010 -0.00031 -0.00041 5.14276 R50 5.23709 -0.00001 0.00015 -0.00001 0.00014 5.23724 R51 5.56247 0.00001 0.00020 -0.00010 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-0.00009 0.00038 0.42491 D515 1.52183 0.00000 0.00029 -0.00048 -0.00019 1.52164 D516 3.11269 -0.00001 0.00025 -0.00038 -0.00012 3.11256 D517 -0.71841 0.00000 -0.00004 0.00026 0.00022 -0.71820 D518 -1.52248 0.00000 -0.00005 0.00028 0.00022 -1.52226 D519 1.16635 0.00000 -0.00024 0.00045 0.00021 1.16656 D520 -2.30880 0.00000 -0.00036 0.00019 -0.00017 -2.30897 D521 -3.11287 0.00000 -0.00038 0.00021 -0.00017 -3.11304 D522 -0.42403 -0.00001 -0.00056 0.00038 -0.00018 -0.42421 D523 0.71853 0.00000 0.00004 0.00005 0.00009 0.71862 D524 2.30901 0.00000 0.00023 -0.00036 -0.00014 2.30888 D525 -1.16638 0.00000 0.00033 -0.00024 0.00009 -1.16630 D526 0.42410 0.00000 0.00052 -0.00066 -0.00014 0.42396 D527 1.52256 0.00000 0.00009 0.00003 0.00012 1.52268 D528 3.11304 0.00000 0.00028 -0.00039 -0.00011 3.11294 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001972 0.001800 NO RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-8.287990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.502144 -0.001032 -0.000172 2 34 0 6.266380 0.097784 -2.669802 3 34 0 6.265897 -2.362403 1.250531 4 34 0 6.267960 2.262129 1.419047 5 48 0 4.921789 4.069317 -0.045963 6 34 0 6.182714 4.641100 -2.458615 7 48 0 4.372175 6.326232 -3.350692 8 48 0 4.922542 1.729854 3.683933 9 34 0 6.182974 -0.193979 5.248782 10 48 0 4.372106 -0.261806 7.153606 11 48 0 4.919596 -1.996444 3.547931 12 48 0 4.919536 2.325136 -3.340762 13 48 0 4.919447 -4.056367 -0.343447 14 34 0 6.182025 -4.449686 -2.790706 15 48 0 4.370979 -6.063977 -3.804684 16 48 0 4.920532 -2.074626 -3.502213 17 34 0 2.475948 -0.000251 -0.000452 18 48 0 1.776877 2.285753 1.433744 19 48 0 1.775070 0.099258 -2.696464 20 48 0 1.775311 -2.385070 1.262479 21 34 0 2.300378 -2.516730 3.926204 22 48 0 1.626147 -0.192988 5.276752 23 34 0 1.961405 -0.290826 7.975583 24 34 0 2.303140 4.658316 0.216722 25 48 0 1.625873 4.667151 -2.470382 26 34 0 1.961406 7.054603 -3.732790 27 34 0 2.303653 2.222229 4.099246 28 34 0 2.300807 2.439441 -3.974567 29 34 0 2.301819 -2.141041 -4.143027 30 48 0 1.625115 -4.472467 -2.807038 31 34 0 1.960267 -6.760398 -4.241993 32 34 0 2.300303 -4.661767 -0.126031 33 48 0 -2.069083 0.000243 0.000399 34 34 0 -1.305973 2.256571 1.415582 35 48 0 -2.528183 4.216017 -0.000945 36 34 0 -1.316461 4.591478 -2.429713 37 48 0 -2.713573 6.602558 -3.495685 38 34 0 -1.306899 0.097634 -2.661216 39 48 0 -2.527294 2.371753 -3.485445 40 34 0 -1.306230 -2.353827 1.246466 41 48 0 -2.526254 -2.107277 3.652883 42 34 0 -1.316133 -0.189257 5.191259 43 48 0 -2.714331 -0.273414 7.465382 44 48 0 -2.527975 1.834861 3.796784 45 48 0 -2.527740 -2.109066 -3.651924 46 34 0 -1.316962 -4.400173 -2.761124 47 48 0 -2.714360 -6.328357 -3.970455 48 48 0 -2.526758 -4.205077 -0.310091 49 34 0 -5.022130 -0.000185 0.000169 50 48 0 -5.455225 2.315215 1.452605 51 48 0 -5.454953 0.100598 -2.731367 52 48 0 -5.452929 -2.416463 1.279447 53 34 0 -5.170250 2.225503 4.124756 54 48 0 -5.542821 -0.199764 5.422206 55 34 0 -5.193251 -0.296675 8.069452 56 34 0 -5.168088 -2.523327 3.951043 57 34 0 -5.169879 4.682841 0.209663 58 48 0 -5.543636 4.796391 -2.538873 59 34 0 -5.192294 7.138161 -3.777466 60 34 0 -5.168999 2.459666 -3.990133 61 34 0 -5.169947 -2.159924 -4.159720 62 48 0 -5.542715 -4.596327 -2.883121 63 34 0 -5.193303 -6.840746 -4.290725 64 34 0 -5.168385 -4.686004 -0.134205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033020 0.0028437 0.0028437 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.6613456892 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88194. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 4 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1836.11376587 A.U. after 25 cycles Convg = 0.7082D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88194. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000013502 0.000002114 -0.000042348 2 34 -0.000021917 0.000019098 0.000007068 3 34 -0.000040428 -0.000008055 -0.000011960 4 34 0.000004484 -0.000011160 -0.000009599 5 48 -0.000010344 -0.000000337 0.000013230 6 34 -0.000033556 0.000013007 0.000008751 7 48 0.000016712 -0.000021142 -0.000035692 8 48 0.000011476 0.000005465 -0.000018056 9 34 -0.000003479 -0.000035854 0.000054478 10 48 0.000003386 0.000024511 -0.000055989 11 48 0.000009168 -0.000002381 -0.000008484 12 48 0.000065194 -0.000022412 0.000023221 13 48 0.000003882 0.000034396 0.000033464 14 34 -0.000013790 0.000044620 0.000018507 15 48 0.000035049 -0.000049969 -0.000032867 16 48 -0.000003384 -0.000018177 -0.000001515 17 34 0.000027857 -0.000000430 -0.000050487 18 48 -0.000007037 0.000028491 0.000011888 19 48 0.000045418 0.000026954 0.000025448 20 48 -0.000026357 0.000003570 0.000031237 21 34 0.000008134 -0.000031116 0.000054799 22 48 -0.000020239 0.000007928 -0.000009108 23 34 0.000005912 -0.000006075 0.000000279 24 34 -0.000020482 0.000032540 -0.000018825 25 48 0.000010428 -0.000006587 0.000000378 26 34 0.000011862 0.000008708 0.000036931 27 34 -0.000003989 0.000016629 0.000001579 28 34 -0.000016659 -0.000036419 -0.000029601 29 34 -0.000019656 -0.000009943 -0.000002754 30 48 0.000003084 0.000025721 0.000020276 31 34 -0.000007035 0.000011727 0.000041946 32 34 -0.000017434 -0.000015153 -0.000025734 33 48 0.000024755 0.000004434 -0.000042457 34 34 0.000014214 0.000002885 -0.000042984 35 48 -0.000031542 -0.000023870 -0.000003549 36 34 0.000010275 -0.000024583 0.000009868 37 48 -0.000021516 -0.000004432 -0.000013295 38 34 0.000016903 -0.000016694 0.000044095 39 48 0.000026451 0.000038199 0.000022720 40 34 -0.000030306 -0.000031738 0.000017158 41 48 0.000014240 0.000000325 -0.000024747 42 34 -0.000009730 0.000025234 -0.000031129 43 48 0.000009185 -0.000012324 0.000021539 44 48 -0.000008364 0.000016781 0.000039678 45 48 -0.000016084 0.000000114 -0.000048779 46 34 -0.000010425 -0.000003844 0.000014003 47 48 0.000022821 -0.000017476 -0.000013999 48 48 -0.000012754 0.000022822 0.000032736 49 34 -0.000002298 0.000018829 0.000013434 50 48 -0.000019270 -0.000014415 0.000015317 51 48 0.000010908 -0.000030848 0.000008773 52 48 -0.000041102 0.000027458 0.000022909 53 34 0.000001340 -0.000043710 -0.000032530 54 48 0.000012074 0.000007046 0.000004217 55 34 -0.000004593 -0.000011562 -0.000024414 56 34 -0.000000649 -0.000008156 -0.000007326 57 34 0.000020884 0.000014841 -0.000002155 58 48 0.000024292 -0.000028756 -0.000001897 59 34 0.000038701 0.000030713 -0.000013931 60 34 -0.000033400 0.000010643 -0.000026783 61 34 -0.000012494 -0.000015987 0.000035692 62 48 0.000007790 0.000041014 -0.000007613 63 34 -0.000016835 0.000002779 0.000026197 64 34 0.000006764 -0.000005988 -0.000021211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065194 RMS 0.000023355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048536 RMS 0.000009698 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 2.88D-05 DEPred=-8.29D-07 R=-3.47D+01 Trust test=-3.47D+01 RLast= 6.72D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 1 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00408 0.00546 0.00765 0.00936 Eigenvalues --- 0.01037 0.01167 0.01269 0.01375 0.01401 Eigenvalues --- 0.01432 0.01482 0.01505 0.01517 0.01579 Eigenvalues --- 0.01656 0.01838 0.01879 0.01998 0.02054 Eigenvalues --- 0.02107 0.02122 0.02239 0.02307 0.02315 Eigenvalues --- 0.02606 0.02918 0.02985 0.03045 0.03087 Eigenvalues --- 0.03117 0.03149 0.03252 0.03360 0.03451 Eigenvalues --- 0.03515 0.03596 0.03700 0.03703 0.03796 Eigenvalues --- 0.03819 0.03878 0.03898 0.03949 0.04027 Eigenvalues --- 0.04111 0.04173 0.04217 0.04285 0.04358 Eigenvalues --- 0.04656 0.04715 0.04756 0.04782 0.04950 Eigenvalues --- 0.05105 0.05206 0.05218 0.05281 0.05399 Eigenvalues --- 0.05414 0.05444 0.05496 0.05544 0.05663 Eigenvalues --- 0.05695 0.05815 0.05840 0.05935 0.05966 Eigenvalues --- 0.06022 0.06054 0.06137 0.06204 0.06216 Eigenvalues --- 0.06283 0.06321 0.06368 0.06388 0.06407 Eigenvalues --- 0.06449 0.06463 0.06492 0.06498 0.06540 Eigenvalues --- 0.06564 0.06572 0.06605 0.06644 0.06646 Eigenvalues --- 0.06681 0.06744 0.06757 0.06833 0.06864 Eigenvalues --- 0.06897 0.06945 0.06978 0.07004 0.07078 Eigenvalues --- 0.07149 0.07184 0.07207 0.07234 0.07262 Eigenvalues --- 0.07304 0.07332 0.07341 0.07352 0.07366 Eigenvalues --- 0.07409 0.07453 0.07507 0.07517 0.07524 Eigenvalues --- 0.07553 0.07619 0.07645 0.07700 0.07727 Eigenvalues --- 0.07783 0.07817 0.07837 0.07915 0.07932 Eigenvalues --- 0.07959 0.08009 0.08071 0.08152 0.08294 Eigenvalues --- 0.08392 0.08471 0.08533 0.08557 0.08607 Eigenvalues --- 0.08685 0.08736 0.08829 0.08868 0.08948 Eigenvalues --- 0.08987 0.09051 0.09183 0.09256 0.09286 Eigenvalues --- 0.09325 0.09480 0.09576 0.09649 0.09871 Eigenvalues --- 0.10000 0.10068 0.10212 0.10252 0.10411 Eigenvalues --- 0.10436 0.10593 0.10718 0.10847 0.10961 Eigenvalues --- 0.11221 0.11244 0.11351 0.11775 0.11890 Eigenvalues --- 0.12061 0.12598 0.12701 0.12829 0.13042 Eigenvalues --- 0.13319 0.13496 0.13505 0.13831 0.13965 Eigenvalues --- 0.14080 0.14141 0.14617 0.14946 0.15211 Eigenvalues --- 0.15934 0.16480 0.17388 0.21155 0.23847 Eigenvalues --- 0.40475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.91425877D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57617 0.32349 -0.18727 0.18241 0.10520 Iteration 1 RMS(Cart)= 0.00039904 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25084 0.00002 0.00015 0.00009 0.00024 5.25108 R2 5.25182 -0.00004 -0.00019 -0.00008 -0.00027 5.25155 R3 5.25145 0.00001 -0.00017 0.00016 -0.00001 5.25144 R4 5.71868 0.00000 0.00028 0.00011 0.00039 5.71907 R5 5.07956 -0.00004 -0.00016 -0.00002 -0.00018 5.07938 R6 5.07896 -0.00001 0.00004 0.00000 0.00004 5.07900 R7 5.07929 -0.00002 -0.00001 -0.00004 -0.00005 5.07924 R8 5.07883 0.00004 0.00011 0.00002 0.00013 5.07896 R9 5.07924 0.00001 -0.00009 0.00003 -0.00006 5.07918 R10 5.07882 0.00000 0.00007 0.00005 0.00012 5.07894 R11 5.25662 0.00000 -0.00001 0.00016 0.00016 5.25677 R12 5.09639 0.00001 -0.00005 0.00004 -0.00001 5.09638 R13 4.96877 -0.00003 -0.00003 -0.00012 -0.00015 4.96862 R14 5.25653 0.00001 0.00027 -0.00014 0.00013 5.25666 R15 6.28733 0.00000 0.00027 0.00019 0.00046 6.28779 R16 4.81355 0.00000 -0.00007 0.00000 -0.00008 4.81347 R17 5.25690 -0.00001 -0.00011 0.00010 -0.00001 5.25689 R18 5.09648 0.00000 -0.00007 0.00003 -0.00004 5.09645 R19 4.96829 0.00005 0.00024 -0.00008 0.00016 4.96845 R20 5.25667 0.00001 0.00013 -0.00007 0.00006 5.25673 R21 6.28674 0.00001 0.00047 0.00025 0.00073 6.28747 R22 4.81341 -0.00001 -0.00006 0.00002 -0.00004 4.81338 R23 5.09669 -0.00001 -0.00013 -0.00006 -0.00019 5.09650 R24 5.09614 0.00001 0.00007 0.00001 0.00008 5.09622 R25 5.25666 -0.00001 0.00011 -0.00006 0.00005 5.25671 R26 5.09655 -0.00001 -0.00005 -0.00007 -0.00012 5.09643 R27 4.96893 -0.00003 -0.00012 -0.00005 -0.00018 4.96875 R28 5.25688 -0.00001 0.00001 0.00001 0.00002 5.25689 R29 6.28685 0.00002 0.00005 0.00068 0.00074 6.28758 R30 4.81334 0.00001 -0.00002 0.00003 0.00001 4.81335 R31 5.09621 0.00000 0.00005 -0.00001 0.00004 5.09625 R32 5.26805 0.00000 0.00000 -0.00013 -0.00012 5.26792 R33 5.26743 0.00001 -0.00020 0.00010 -0.00010 5.26733 R34 5.26866 -0.00004 -0.00014 -0.00039 -0.00053 5.26813 R35 5.13614 0.00000 0.00011 -0.00013 -0.00002 5.13612 R36 5.13590 0.00000 0.00000 0.00000 0.00000 5.13590 R37 5.82610 -0.00003 -0.00038 -0.00010 -0.00048 5.82562 R38 5.13589 0.00001 0.00017 -0.00011 0.00006 5.13595 R39 5.13677 -0.00002 -0.00011 -0.00010 -0.00022 5.13655 R40 5.82446 0.00001 -0.00059 0.00054 -0.00005 5.82441 R41 5.13660 0.00000 -0.00030 0.00008 -0.00022 5.13638 R42 5.13607 0.00000 0.00013 -0.00014 -0.00001 5.13606 R43 5.82365 0.00000 -0.00002 0.00016 0.00014 5.82379 R44 5.23640 0.00001 0.00005 0.00021 0.00026 5.23666 R45 5.14258 0.00001 0.00016 -0.00023 -0.00007 5.14251 R46 5.23656 -0.00001 0.00002 0.00004 0.00006 5.23662 R47 5.56246 -0.00001 0.00033 0.00017 0.00050 5.56296 R48 5.23672 0.00000 -0.00026 0.00025 -0.00001 5.23672 R49 5.14276 0.00001 0.00007 -0.00018 -0.00011 5.14265 R50 5.23724 -0.00001 -0.00026 0.00004 -0.00022 5.23702 R51 5.56257 0.00000 0.00017 0.00027 0.00043 5.56301 R52 5.23640 0.00001 -0.00001 0.00011 0.00010 5.23650 R53 5.14271 0.00002 0.00014 -0.00023 -0.00008 5.14263 R54 5.23680 0.00002 -0.00019 0.00023 0.00004 5.23684 R55 5.56207 0.00001 0.00035 0.00022 0.00057 5.56264 R56 5.23563 0.00000 -0.00001 0.00005 0.00004 5.23567 R57 5.23512 0.00004 0.00008 0.00018 0.00025 5.23538 R58 5.23569 -0.00003 -0.00014 -0.00011 -0.00024 5.23545 R59 5.58045 0.00000 -0.00073 0.00001 -0.00072 5.57973 R60 5.11965 0.00000 0.00006 0.00010 0.00016 5.11981 R61 5.12017 -0.00002 0.00003 -0.00008 -0.00005 5.12011 R62 5.17804 0.00001 0.00020 0.00011 0.00031 5.17835 R63 5.08503 0.00000 0.00004 0.00014 0.00018 5.08521 R64 5.04690 0.00001 0.00005 -0.00001 0.00003 5.04693 R65 5.17794 0.00002 0.00052 -0.00014 0.00037 5.17831 R66 6.59701 0.00000 -0.00049 -0.00059 -0.00107 6.59593 R67 4.82170 0.00000 0.00007 -0.00009 -0.00002 4.82169 R68 5.11985 -0.00001 0.00011 -0.00003 0.00009 5.11993 R69 5.12024 -0.00002 0.00002 -0.00010 -0.00008 5.12016 R70 5.08510 0.00000 0.00003 0.00006 0.00009 5.08519 R71 5.11976 0.00003 0.00016 0.00001 0.00017 5.11993 R72 5.11962 0.00003 0.00017 0.00003 0.00020 5.11982 R73 5.17861 0.00000 0.00007 -0.00011 -0.00004 5.17856 R74 5.08518 0.00000 0.00001 0.00007 0.00008 5.08526 R75 5.04726 -0.00002 -0.00013 -0.00003 -0.00016 5.04710 R76 5.17874 0.00000 0.00002 0.00003 0.00005 5.17879 R77 6.59521 -0.00001 -0.00033 -0.00020 -0.00053 6.59468 R78 4.82176 0.00000 -0.00005 -0.00004 -0.00009 4.82167 R79 5.08536 -0.00003 -0.00014 0.00009 -0.00004 5.08532 R80 5.17822 -0.00001 0.00022 -0.00004 0.00018 5.17840 R81 5.08533 0.00000 -0.00012 0.00007 -0.00005 5.08528 R82 5.04705 0.00000 -0.00003 -0.00002 -0.00005 5.04700 R83 5.17841 0.00000 0.00016 0.00001 0.00017 5.17858 R84 6.59561 0.00002 -0.00035 -0.00015 -0.00049 6.59512 R85 4.82168 0.00001 0.00002 -0.00006 -0.00004 4.82164 R86 5.08488 0.00001 0.00014 0.00008 0.00023 5.08511 R87 5.22953 0.00001 0.00047 -0.00016 0.00032 5.22985 R88 5.22972 -0.00001 0.00010 0.00004 0.00013 5.22986 R89 5.23032 -0.00002 0.00019 -0.00026 -0.00006 5.23026 R90 5.08110 0.00003 0.00004 0.00013 0.00017 5.08127 R91 5.08192 -0.00002 -0.00029 0.00003 -0.00026 5.08166 R92 5.08173 -0.00003 -0.00013 -0.00010 -0.00022 5.08151 R93 5.08171 0.00000 -0.00009 -0.00003 -0.00012 5.08159 R94 5.08121 0.00003 0.00004 0.00010 0.00014 5.08135 R95 5.08129 0.00002 0.00003 0.00001 0.00003 5.08132 R96 5.24518 0.00001 0.00002 0.00001 0.00003 5.24520 R97 5.04932 0.00003 0.00003 0.00017 0.00020 5.04952 R98 5.24504 0.00001 0.00014 -0.00006 0.00009 5.24512 R99 5.24617 -0.00002 -0.00029 -0.00011 -0.00040 5.24577 R100 5.05001 -0.00005 -0.00029 0.00009 -0.00020 5.04980 R101 5.24609 -0.00003 -0.00021 -0.00023 -0.00044 5.24565 R102 5.24538 0.00001 0.00013 -0.00016 -0.00003 5.24535 R103 5.04980 0.00000 -0.00016 0.00009 -0.00006 5.04974 R104 5.24538 0.00002 -0.00005 0.00000 -0.00005 5.24533 A1 1.96818 -0.00001 0.00003 -0.00002 0.00001 1.96819 A2 1.96699 0.00000 0.00020 0.00004 0.00023 1.96723 A3 1.84933 0.00000 -0.00014 0.00003 -0.00011 1.84922 A4 1.96753 0.00001 0.00001 0.00018 0.00019 1.96772 A5 1.84947 0.00000 -0.00007 -0.00011 -0.00018 1.84928 A6 1.84982 0.00000 -0.00007 -0.00015 -0.00022 1.84960 A7 1.70266 0.00000 -0.00011 -0.00003 -0.00013 1.70252 A8 1.70227 0.00001 -0.00011 0.00009 -0.00002 1.70225 A9 1.91937 0.00000 -0.00002 -0.00008 -0.00010 1.91927 A10 1.70250 0.00000 -0.00008 0.00001 -0.00007 1.70242 A11 1.70213 0.00000 0.00003 0.00001 0.00003 1.70216 A12 1.91964 0.00001 -0.00005 -0.00006 -0.00012 1.91953 A13 1.70236 0.00000 0.00005 0.00003 0.00008 1.70244 A14 1.70231 0.00000 0.00006 -0.00007 -0.00001 1.70230 A15 1.91959 0.00000 -0.00001 -0.00018 -0.00019 1.91941 A16 1.96484 -0.00001 -0.00010 -0.00036 -0.00047 1.96437 A17 2.18960 0.00000 -0.00006 0.00018 0.00012 2.18973 A18 2.07115 0.00001 0.00010 0.00021 0.00031 2.07146 A19 1.68491 0.00000 -0.00022 0.00010 -0.00011 1.68480 A20 1.46869 0.00000 -0.00006 0.00009 0.00004 1.46873 A21 1.68435 0.00000 0.00008 -0.00002 0.00007 1.68441 A22 1.73050 0.00000 -0.00004 -0.00005 -0.00009 1.73041 A23 2.65913 0.00001 -0.00006 -0.00012 -0.00018 2.65895 A24 1.96513 -0.00001 -0.00024 -0.00021 -0.00045 1.96469 A25 2.18919 0.00000 0.00005 0.00013 0.00018 2.18938 A26 2.07101 0.00001 0.00025 0.00008 0.00032 2.07134 A27 1.68436 -0.00001 -0.00006 0.00013 0.00007 1.68443 A28 1.46900 0.00000 -0.00021 0.00010 -0.00012 1.46889 A29 1.68450 -0.00001 -0.00001 -0.00003 -0.00003 1.68446 A30 1.73072 0.00000 -0.00008 -0.00007 -0.00015 1.73057 A31 2.65940 0.00000 -0.00011 -0.00016 -0.00027 2.65913 A32 1.96422 0.00001 -0.00006 -0.00021 -0.00027 1.96396 A33 2.18958 -0.00002 -0.00003 0.00013 0.00009 2.18967 A34 2.07180 0.00001 0.00018 0.00005 0.00023 2.07203 A35 1.96407 0.00002 -0.00012 -0.00003 -0.00015 1.96391 A36 2.18996 0.00000 0.00002 0.00003 0.00005 2.19000 A37 2.07170 -0.00002 0.00018 -0.00008 0.00010 2.07180 A38 1.96439 0.00001 -0.00008 -0.00018 -0.00026 1.96413 A39 2.18977 -0.00001 0.00010 -0.00003 0.00007 2.18984 A40 2.07142 0.00000 -0.00002 0.00023 0.00021 2.07163 A41 1.68449 0.00001 -0.00005 0.00001 -0.00004 1.68445 A42 1.46909 -0.00001 -0.00014 0.00002 -0.00013 1.46897 A43 1.68423 0.00001 0.00007 0.00007 0.00015 1.68438 A44 1.73062 0.00000 -0.00003 -0.00009 -0.00012 1.73050 A45 2.65931 0.00000 -0.00001 -0.00023 -0.00024 2.65907 A46 1.96471 0.00001 -0.00016 -0.00019 -0.00035 1.96436 A47 2.18922 0.00000 0.00017 0.00003 0.00020 2.18942 A48 2.07156 -0.00001 0.00014 0.00008 0.00022 2.07178 A49 1.82444 0.00000 0.00006 0.00020 0.00026 1.82470 A50 1.82507 -0.00001 0.00016 -0.00003 0.00013 1.82520 A51 1.82455 0.00000 0.00012 0.00015 0.00026 1.82481 A52 1.98807 0.00000 -0.00006 -0.00007 -0.00013 1.98794 A53 1.98817 0.00000 -0.00015 -0.00004 -0.00019 1.98799 A54 1.98830 -0.00001 -0.00007 -0.00014 -0.00021 1.98809 A55 2.02295 0.00000 -0.00015 0.00006 -0.00009 2.02286 A56 2.02283 0.00000 0.00008 -0.00013 -0.00005 2.02278 A57 1.81312 0.00001 0.00015 0.00012 0.00027 1.81338 A58 2.00648 0.00000 -0.00004 0.00003 -0.00001 2.00647 A59 1.77138 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0.00000 -0.00001 0.00005 0.00004 3.11902 D372 0.53670 0.00001 0.00031 0.00017 0.00048 0.53717 D373 0.76760 -0.00001 0.00012 -0.00032 -0.00020 0.76739 D374 -2.93504 0.00000 0.00016 -0.00005 0.00010 -2.93494 D375 -1.24500 -0.00001 -0.00013 -0.00025 -0.00038 -1.24538 D376 1.33554 0.00000 -0.00009 0.00002 -0.00008 1.33547 D377 -3.11824 0.00000 -0.00017 -0.00025 -0.00042 -3.11866 D378 -0.53770 0.00001 -0.00014 0.00002 -0.00011 -0.53781 D379 -2.29770 0.00000 0.00000 -0.00006 -0.00006 -2.29776 D380 -0.22674 -0.00001 -0.00008 -0.00016 -0.00025 -0.22699 D381 0.24555 -0.00001 -0.00027 -0.00016 -0.00043 0.24512 D382 2.31651 -0.00002 -0.00035 -0.00026 -0.00061 2.31589 D383 0.76778 0.00000 -0.00004 0.00001 -0.00003 0.76775 D384 -2.93430 -0.00001 -0.00001 -0.00009 -0.00010 -2.93440 D385 -1.24456 0.00000 -0.00029 -0.00002 -0.00031 -1.24487 D386 1.33655 0.00000 -0.00026 -0.00012 -0.00038 1.33617 D387 -3.11794 0.00000 -0.00024 -0.00017 -0.00041 -3.11835 D388 -0.53684 0.00000 -0.00020 -0.00027 -0.00048 -0.53732 D389 -0.76735 0.00001 -0.00005 -0.00006 -0.00011 -0.76746 D390 2.93442 0.00000 0.00009 -0.00002 0.00007 2.93449 D391 1.24495 0.00001 0.00023 -0.00006 0.00017 1.24513 D392 -1.33646 0.00000 0.00037 -0.00001 0.00036 -1.33610 D393 3.11835 0.00001 0.00010 0.00017 0.00028 3.11862 D394 0.53693 -0.00001 0.00024 0.00021 0.00046 0.53739 D395 -0.77772 0.00000 0.00009 -0.00010 -0.00001 -0.77773 D396 -3.11493 0.00001 -0.00024 -0.00037 -0.00061 -3.11554 D397 1.35570 -0.00001 -0.00008 -0.00037 -0.00045 1.35525 D398 2.90495 0.00000 0.00002 0.00008 0.00010 2.90505 D399 0.56774 0.00001 -0.00031 -0.00019 -0.00050 0.56724 D400 -1.24482 -0.00001 -0.00015 -0.00020 -0.00034 -1.24516 D401 -0.24503 0.00000 0.00011 0.00011 0.00022 -0.24481 D402 -2.31564 -0.00001 0.00011 0.00022 0.00033 -2.31531 D403 2.29689 0.00000 0.00018 0.00011 0.00029 2.29718 D404 0.22628 -0.00001 0.00018 0.00023 0.00040 0.22669 D405 -3.14081 0.00000 -0.00009 -0.00013 -0.00022 -3.14103 D406 -3.14087 -0.00001 0.00004 -0.00040 -0.00036 -3.14123 D407 -0.83116 0.00000 0.00011 -0.00003 0.00007 -0.83109 D408 -0.83122 -0.00001 0.00024 -0.00031 -0.00007 -0.83129 D409 0.83098 0.00001 -0.00003 -0.00012 -0.00016 0.83083 D410 0.83092 0.00000 0.00010 -0.00040 -0.00030 0.83063 D411 0.77639 0.00001 0.00009 0.00019 0.00028 0.77667 D412 -2.90576 0.00002 0.00004 0.00018 0.00022 -2.90554 D413 -1.35619 0.00001 0.00017 0.00036 0.00053 -1.35566 D414 1.24484 0.00002 0.00013 0.00034 0.00047 1.24531 D415 3.11471 -0.00001 0.00023 0.00044 0.00067 3.11538 D416 -0.56744 0.00000 0.00018 0.00043 0.00061 -0.56683 D417 -1.05668 0.00000 0.00003 -0.00002 0.00001 -1.05667 D418 1.05691 -0.00001 -0.00011 0.00008 -0.00003 1.05689 D419 0.24432 0.00000 -0.00003 0.00005 0.00002 0.24434 D420 2.31541 0.00000 -0.00006 -0.00023 -0.00029 2.31512 D421 -2.29752 0.00000 -0.00008 -0.00012 -0.00019 -2.29771 D422 -0.22644 -0.00001 -0.00011 -0.00039 -0.00050 -0.22694 D423 -0.77749 0.00001 -0.00004 0.00019 0.00015 -0.77734 D424 -3.11498 0.00001 -0.00036 -0.00023 -0.00059 -3.11557 D425 1.35517 0.00001 -0.00020 -0.00001 -0.00021 1.35496 D426 2.90550 -0.00001 -0.00006 -0.00002 -0.00008 2.90542 D427 0.56801 -0.00001 -0.00037 -0.00044 -0.00081 0.56719 D428 -1.24502 0.00000 -0.00022 -0.00022 -0.00044 -1.24546 D429 -0.24415 -0.00001 0.00003 -0.00013 -0.00011 -0.24426 D430 -2.31507 0.00000 0.00015 -0.00003 0.00013 -2.31495 D431 2.29710 0.00000 0.00013 0.00020 0.00033 2.29743 D432 0.22618 0.00001 0.00026 0.00031 0.00056 0.22674 D433 3.14153 0.00000 0.00013 -0.00009 0.00004 3.14157 D434 3.14127 0.00002 0.00034 0.00005 0.00039 -3.14153 D435 -0.83129 0.00000 0.00013 0.00022 0.00034 -0.83095 D436 -0.83156 0.00003 0.00034 0.00036 0.00069 -0.83087 D437 0.83123 -0.00001 -0.00001 -0.00001 -0.00002 0.83121 D438 0.83096 0.00002 0.00021 0.00013 0.00033 0.83129 D439 0.77703 0.00000 -0.00006 0.00019 0.00013 0.77716 D440 -2.90501 0.00001 -0.00019 0.00003 -0.00017 -2.90518 D441 -1.35576 0.00000 0.00023 0.00023 0.00047 -1.35529 D442 1.24538 0.00000 0.00010 0.00007 0.00017 1.24556 D443 3.11455 0.00000 0.00030 0.00034 0.00064 3.11520 D444 -0.56749 0.00000 0.00017 0.00018 0.00035 -0.56714 D445 1.05686 0.00000 -0.00007 -0.00008 -0.00015 1.05671 D446 -1.05693 0.00001 -0.00003 -0.00003 -0.00006 -1.05699 D447 0.24504 0.00000 -0.00021 -0.00001 -0.00022 0.24482 D448 2.31568 0.00001 -0.00022 -0.00013 -0.00035 2.31533 D449 -2.29744 -0.00001 -0.00010 -0.00003 -0.00012 -2.29757 D450 -0.22680 0.00000 -0.00011 -0.00015 -0.00026 -0.22706 D451 -1.36116 0.00000 0.00008 -0.00041 -0.00032 -1.36148 D452 1.36088 0.00001 0.00018 0.00024 0.00042 1.36130 D453 3.08672 0.00001 0.00036 0.00009 0.00045 3.08717 D454 -0.47443 0.00001 0.00045 0.00074 0.00119 -0.47324 D455 0.47343 0.00001 -0.00012 -0.00080 -0.00092 0.47251 D456 -3.08772 0.00001 -0.00002 -0.00016 -0.00018 -3.08790 D457 -1.36057 -0.00001 -0.00031 -0.00019 -0.00049 -1.36106 D458 1.36136 0.00000 0.00017 0.00010 0.00027 1.36163 D459 0.47467 -0.00001 -0.00054 -0.00072 -0.00126 0.47341 D460 -3.08659 -0.00001 -0.00006 -0.00044 -0.00050 -3.08709 D461 3.08790 -0.00001 -0.00010 0.00024 0.00014 3.08804 D462 -0.47336 0.00000 0.00038 0.00052 0.00090 -0.47246 D463 1.36147 -0.00001 -0.00005 0.00022 0.00017 1.36164 D464 -1.36189 0.00000 -0.00004 -0.00001 -0.00005 -1.36194 D465 -0.47347 0.00000 0.00018 0.00069 0.00087 -0.47260 D466 3.08635 0.00001 0.00018 0.00047 0.00065 3.08700 D467 -3.08657 -0.00001 -0.00032 -0.00025 -0.00057 -3.08714 D468 0.47326 0.00000 -0.00032 -0.00047 -0.00079 0.47247 D469 1.18184 0.00000 0.00000 0.00038 0.00038 1.18222 D470 -0.45290 0.00000 -0.00021 0.00040 0.00020 -0.45271 D471 -1.54020 0.00000 -0.00003 -0.00031 -0.00033 -1.54053 D472 3.10825 0.00000 -0.00024 -0.00028 -0.00052 3.10773 D473 -1.18089 0.00000 -0.00029 -0.00040 -0.00069 -1.18159 D474 0.45357 -0.00001 -0.00010 -0.00031 -0.00041 0.45316 D475 1.54104 0.00000 -0.00023 0.00029 0.00006 1.54110 D476 -3.10768 0.00000 -0.00004 0.00038 0.00034 -3.10734 D477 1.18076 0.00002 0.00040 0.00035 0.00075 1.18150 D478 -0.45407 0.00002 0.00031 0.00022 0.00053 -0.45355 D479 -1.54105 0.00000 -0.00007 0.00004 -0.00003 -1.54108 D480 3.10731 0.00000 -0.00016 -0.00009 -0.00025 3.10706 D481 -1.18170 0.00000 -0.00021 -0.00019 -0.00040 -1.18210 D482 0.45282 0.00000 -0.00010 -0.00010 -0.00020 0.45262 D483 1.54017 0.00001 0.00024 0.00010 0.00034 1.54051 D484 -3.10849 0.00001 0.00035 0.00019 0.00054 -3.10796 D485 -1.18188 0.00001 -0.00006 -0.00026 -0.00032 -1.18220 D486 0.45275 0.00001 0.00009 -0.00009 0.00000 0.45275 D487 1.54142 -0.00001 -0.00009 -0.00002 -0.00011 1.54131 D488 -3.10714 -0.00001 0.00006 0.00015 0.00022 -3.10692 D489 1.18204 -0.00001 0.00010 0.00018 0.00028 1.18232 D490 -0.45243 -0.00001 -0.00009 0.00000 -0.00009 -0.45252 D491 -1.54128 0.00000 0.00012 -0.00003 0.00008 -1.54119 D492 3.10744 0.00001 -0.00007 -0.00022 -0.00029 3.10715 D493 0.71818 0.00001 0.00000 0.00021 0.00021 0.71839 D494 1.52229 0.00001 -0.00006 0.00023 0.00016 1.52245 D495 -1.16643 0.00000 0.00029 0.00046 0.00075 -1.16569 D496 2.30894 0.00000 0.00017 0.00005 0.00023 2.30917 D497 3.11304 -0.00001 0.00011 0.00007 0.00018 3.11323 D498 0.42432 -0.00001 0.00046 0.00030 0.00076 0.42509 D499 -0.71816 0.00001 -0.00001 -0.00014 -0.00016 -0.71832 D500 -2.30881 0.00001 -0.00009 -0.00029 -0.00039 -2.30920 D501 1.16651 0.00000 -0.00033 -0.00035 -0.00067 1.16583 D502 -0.42414 0.00000 -0.00041 -0.00050 -0.00090 -0.42505 D503 -1.52225 0.00001 0.00000 -0.00005 -0.00005 -1.52230 D504 -3.11290 0.00001 -0.00008 -0.00020 -0.00028 -3.11318 D505 -0.71809 0.00000 -0.00015 -0.00007 -0.00022 -0.71831 D506 -1.52200 0.00000 -0.00010 -0.00014 -0.00023 -1.52223 D507 1.16582 0.00000 -0.00013 -0.00025 -0.00039 1.16543 D508 -2.30854 -0.00001 -0.00029 -0.00011 -0.00040 -2.30894 D509 -3.11245 -0.00001 -0.00024 -0.00018 -0.00041 -3.11286 D510 -0.42463 0.00000 -0.00028 -0.00029 -0.00057 -0.42520 D511 0.71822 0.00001 0.00003 0.00011 0.00014 0.71836 D512 2.30915 0.00001 0.00000 0.00022 0.00022 2.30937 D513 -1.16601 0.00000 0.00017 0.00025 0.00042 -1.16559 D514 0.42491 0.00000 0.00014 0.00037 0.00051 0.42542 D515 1.52164 0.00002 0.00024 0.00008 0.00033 1.52196 D516 3.11256 0.00002 0.00021 0.00020 0.00041 3.11297 D517 -0.71820 0.00000 -0.00009 -0.00008 -0.00017 -0.71836 D518 -1.52226 0.00000 -0.00012 -0.00004 -0.00016 -1.52242 D519 1.16656 0.00000 -0.00034 -0.00038 -0.00072 1.16585 D520 -2.30897 0.00000 -0.00008 -0.00010 -0.00017 -2.30914 D521 -3.11304 0.00000 -0.00010 -0.00006 -0.00016 -3.11320 D522 -0.42421 0.00000 -0.00032 -0.00040 -0.00072 -0.42493 D523 0.71862 -0.00001 0.00004 0.00004 0.00008 0.71869 D524 2.30888 -0.00001 0.00020 0.00019 0.00040 2.30927 D525 -1.16630 0.00000 0.00028 0.00029 0.00057 -1.16573 D526 0.42396 0.00001 0.00044 0.00044 0.00089 0.42485 D527 1.52268 -0.00001 0.00001 -0.00006 -0.00005 1.52263 D528 3.11294 -0.00001 0.00017 0.00010 0.00027 3.11320 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.894379D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.502616 0.000962 0.000326 2 34 0 -6.266509 1.305518 -2.331211 3 34 0 -6.265979 1.367234 2.296719 4 34 0 -6.267803 -2.670329 0.035217 5 48 0 -4.921323 -3.451669 -2.155832 6 34 0 -6.183106 -2.684753 -4.513365 7 48 0 -4.373256 -3.660232 -6.152268 8 48 0 -4.922011 -3.393568 2.246387 9 34 0 -6.183403 -2.564349 4.583015 10 48 0 -4.373320 -3.497226 6.246140 11 48 0 -4.919451 -0.140406 4.068227 12 48 0 -4.919570 -0.247939 -4.062481 13 48 0 -4.919234 3.643015 1.816435 14 34 0 -6.182289 5.251659 -0.069033 15 48 0 -4.371988 7.158390 -0.094898 16 48 0 -4.920154 3.593583 -1.911955 17 34 0 -2.476215 0.000485 -0.000170 18 48 0 -1.776424 -2.697677 0.035640 19 48 0 -1.774892 1.317896 -2.354293 20 48 0 -1.775072 1.380160 2.318575 21 34 0 -2.300339 0.107163 4.661947 22 48 0 -1.626500 -2.580235 4.607763 23 34 0 -1.962781 -3.900339 6.963543 24 34 0 -2.302585 -4.090950 -2.237909 25 48 0 -1.626305 -2.701199 -4.538019 26 34 0 -1.962651 -4.083070 -6.858184 27 34 0 -2.303121 -4.030007 2.345167 28 34 0 -2.300735 -0.016116 -4.663075 29 34 0 -2.301389 3.983640 -2.424553 30 48 0 -1.625349 5.280634 -0.070957 31 34 0 -1.961368 7.980936 -0.106558 32 34 0 -2.300120 4.046848 2.316949 33 48 0 2.070188 -0.000341 0.000173 34 34 0 1.306170 -2.663284 0.035250 35 48 0 2.527353 -3.600644 -2.194170 36 34 0 1.316264 -2.657627 -4.464200 37 48 0 2.714816 -3.820670 -6.419741 38 34 0 1.307055 1.300930 -2.323545 39 48 0 2.526931 -0.212407 -4.210951 40 34 0 1.306545 1.361792 2.288622 41 48 0 2.526022 -0.100599 4.216023 42 34 0 1.316048 -2.538882 4.532894 43 48 0 2.715325 -3.649645 6.518204 44 48 0 2.527309 -3.542067 2.288617 45 48 0 2.527593 3.701014 -2.021662 46 34 0 1.317030 5.195074 -0.069350 47 48 0 2.715845 7.470021 -0.098884 48 48 0 2.526552 3.752971 1.922413 49 34 0 5.022853 -0.000138 0.000182 50 48 0 5.454361 -2.733569 0.036304 51 48 0 5.454414 1.334939 -2.385293 52 48 0 5.452928 1.398136 2.349697 53 34 0 5.169438 -4.046994 2.365224 54 48 0 5.543316 -2.650130 4.734438 55 34 0 5.194207 -3.944509 7.045884 56 34 0 5.167926 0.099556 4.686968 57 34 0 5.169174 -4.108794 -2.256873 58 48 0 5.543824 -2.775493 -4.662658 59 34 0 5.193638 -4.130906 -6.938862 60 34 0 5.168773 -0.025179 -4.687317 61 34 0 5.169714 4.008523 -2.429328 62 48 0 5.543620 5.424799 -0.071578 63 34 0 5.194839 8.073914 -0.106487 64 34 0 5.168345 4.071819 2.322827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033020 0.0028436 0.0028435 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.5277859069 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88194. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 4 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1836.11375119 A.U. after 26 cycles Convg = 0.5075D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88194. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000010414 0.000022052 0.000007525 2 34 0.000012627 0.000010607 0.000005694 3 34 -0.000003865 0.000008306 0.000018586 4 34 -0.000001333 0.000029643 0.000001892 5 48 0.000005230 -0.000025432 -0.000020625 6 34 -0.000021796 0.000023342 0.000000567 7 48 0.000029783 -0.000008707 0.000015101 8 48 -0.000013714 -0.000018421 0.000017827 9 34 -0.000010990 0.000025003 -0.000013554 10 48 0.000029250 -0.000009312 0.000013163 11 48 -0.000012884 -0.000013005 -0.000015291 12 48 -0.000007043 -0.000020699 -0.000007709 13 48 0.000026074 -0.000002694 0.000012867 14 34 -0.000010822 -0.000023723 -0.000003072 15 48 0.000007597 0.000022638 0.000006923 16 48 0.000017448 -0.000012654 0.000010935 17 34 0.000032128 0.000009277 0.000002028 18 48 -0.000016170 -0.000001476 0.000001102 19 48 -0.000011674 0.000004658 -0.000021844 20 48 -0.000058218 0.000000579 -0.000015261 21 34 0.000025513 0.000031506 0.000014413 22 48 -0.000026602 0.000000532 -0.000011672 23 34 -0.000017637 -0.000014923 -0.000013832 24 34 0.000024817 -0.000020789 0.000002779 25 48 -0.000026148 -0.000003369 -0.000013719 26 34 -0.000014470 -0.000012448 -0.000013877 27 34 0.000019851 -0.000020428 0.000014794 28 34 -0.000006960 0.000026251 0.000007385 29 34 -0.000011792 -0.000005819 -0.000013361 30 48 -0.000002065 0.000012958 -0.000000267 31 34 -0.000002870 -0.000003582 -0.000003512 32 34 0.000000259 -0.000012122 -0.000008047 33 48 0.000022063 0.000010783 0.000020768 34 34 -0.000011902 -0.000027072 -0.000017302 35 48 -0.000004983 0.000009157 -0.000002044 36 34 0.000010496 -0.000004800 0.000002241 37 48 0.000002651 -0.000003349 0.000005682 38 34 0.000028223 -0.000007080 0.000010779 39 48 -0.000019791 0.000002919 -0.000013691 40 34 0.000019695 0.000006888 0.000024302 41 48 -0.000026845 -0.000016881 -0.000017545 42 34 -0.000001501 0.000010819 0.000004886 43 48 0.000010883 -0.000008856 -0.000006678 44 48 0.000012018 0.000019555 0.000012826 45 48 -0.000026919 0.000002905 0.000005142 46 34 0.000008417 0.000010055 0.000006182 47 48 -0.000005652 -0.000015084 -0.000002447 48 48 -0.000000756 -0.000006782 -0.000023194 49 34 -0.000004902 0.000004387 -0.000019598 50 48 0.000006732 -0.000001844 0.000020721 51 48 -0.000001465 -0.000000199 -0.000020914 52 48 -0.000025682 0.000004326 0.000009615 53 34 -0.000012544 -0.000012381 -0.000009210 54 48 -0.000001776 0.000012196 0.000004539 55 34 -0.000010419 -0.000006248 0.000003916 56 34 0.000021307 0.000007096 0.000015688 57 34 0.000000385 -0.000003153 -0.000008439 58 48 -0.000002300 0.000000874 0.000001087 59 34 -0.000000449 0.000002877 -0.000018357 60 34 0.000012968 0.000005394 0.000004976 61 34 0.000007177 -0.000006938 0.000000534 62 48 0.000012647 -0.000003950 0.000013658 63 34 0.000005823 0.000010607 0.000003322 64 34 0.000012463 0.000006032 0.000010616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058218 RMS 0.000014603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025267 RMS 0.000006118 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 1.47D-05 DEPred=-2.89D-07 R=-5.07D+01 Trust test=-5.07D+01 RLast= 9.13D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 1 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00132 0.00350 0.00531 0.00761 0.00940 Eigenvalues --- 0.01048 0.01157 0.01343 0.01393 0.01407 Eigenvalues --- 0.01439 0.01483 0.01518 0.01527 0.01574 Eigenvalues --- 0.01598 0.01763 0.01817 0.01945 0.02043 Eigenvalues --- 0.02114 0.02141 0.02235 0.02332 0.02356 Eigenvalues --- 0.02542 0.02818 0.02988 0.03038 0.03079 Eigenvalues --- 0.03112 0.03140 0.03265 0.03365 0.03480 Eigenvalues --- 0.03509 0.03606 0.03699 0.03703 0.03796 Eigenvalues --- 0.03819 0.03903 0.03963 0.03969 0.04077 Eigenvalues --- 0.04119 0.04205 0.04252 0.04297 0.04368 Eigenvalues --- 0.04630 0.04721 0.04770 0.04787 0.05055 Eigenvalues --- 0.05124 0.05212 0.05249 0.05306 0.05372 Eigenvalues --- 0.05400 0.05433 0.05475 0.05593 0.05662 Eigenvalues --- 0.05741 0.05775 0.05832 0.05953 0.06006 Eigenvalues --- 0.06035 0.06097 0.06162 0.06204 0.06232 Eigenvalues --- 0.06291 0.06315 0.06373 0.06395 0.06410 Eigenvalues --- 0.06445 0.06469 0.06483 0.06497 0.06545 Eigenvalues --- 0.06572 0.06596 0.06614 0.06648 0.06655 Eigenvalues --- 0.06682 0.06740 0.06769 0.06853 0.06861 Eigenvalues --- 0.06905 0.06945 0.06976 0.07031 0.07116 Eigenvalues --- 0.07139 0.07187 0.07226 0.07235 0.07267 Eigenvalues --- 0.07307 0.07328 0.07334 0.07356 0.07371 Eigenvalues --- 0.07411 0.07455 0.07517 0.07521 0.07532 Eigenvalues --- 0.07557 0.07646 0.07679 0.07728 0.07765 Eigenvalues --- 0.07773 0.07817 0.07858 0.07897 0.07932 Eigenvalues --- 0.08009 0.08054 0.08173 0.08218 0.08334 Eigenvalues --- 0.08384 0.08481 0.08530 0.08578 0.08612 Eigenvalues --- 0.08719 0.08769 0.08857 0.08887 0.08955 Eigenvalues --- 0.09019 0.09080 0.09225 0.09271 0.09316 Eigenvalues --- 0.09337 0.09477 0.09600 0.09713 0.09850 Eigenvalues --- 0.10028 0.10094 0.10183 0.10372 0.10427 Eigenvalues --- 0.10469 0.10673 0.10760 0.10864 0.10962 Eigenvalues --- 0.11181 0.11301 0.11430 0.11786 0.11945 Eigenvalues --- 0.12037 0.12622 0.12727 0.12932 0.13042 Eigenvalues --- 0.13316 0.13403 0.13557 0.13868 0.14010 Eigenvalues --- 0.14115 0.14146 0.14580 0.15177 0.15322 Eigenvalues --- 0.15903 0.16427 0.17889 0.20807 0.24719 Eigenvalues --- 0.46430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.03941146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45826 0.10301 0.24201 0.19415 -0.99743 Iteration 1 RMS(Cart)= 0.00052575 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25108 0.00000 -0.00015 0.00001 -0.00014 5.25094 R2 5.25155 -0.00001 0.00018 -0.00031 -0.00013 5.25142 R3 5.25144 0.00000 0.00041 -0.00013 0.00028 5.25172 R4 5.71907 -0.00001 -0.00035 0.00064 0.00030 5.71936 R5 5.07938 0.00001 0.00028 -0.00009 0.00019 5.07957 R6 5.07900 -0.00001 -0.00012 -0.00004 -0.00016 5.07885 R7 5.07924 0.00002 0.00012 0.00022 0.00035 5.07958 R8 5.07896 -0.00001 -0.00016 0.00028 0.00012 5.07908 R9 5.07918 -0.00002 0.00011 0.00007 0.00018 5.07936 R10 5.07894 -0.00002 -0.00010 -0.00004 -0.00013 5.07880 R11 5.25677 0.00000 0.00016 0.00036 0.00052 5.25729 R12 5.09638 -0.00001 0.00007 -0.00010 -0.00004 5.09634 R13 4.96862 -0.00002 -0.00007 -0.00008 -0.00015 4.96847 R14 5.25666 -0.00001 -0.00050 -0.00015 -0.00065 5.25601 R15 6.28779 0.00000 -0.00030 0.00053 0.00024 6.28802 R16 4.81347 0.00000 0.00012 -0.00002 0.00010 4.81357 R17 5.25689 0.00000 0.00026 0.00017 0.00044 5.25732 R18 5.09645 -0.00001 0.00010 -0.00023 -0.00013 5.09632 R19 4.96845 -0.00002 -0.00045 0.00028 -0.00017 4.96828 R20 5.25673 -0.00001 -0.00027 -0.00008 -0.00035 5.25638 R21 6.28747 0.00001 -0.00051 0.00056 0.00005 6.28752 R22 4.81338 0.00000 0.00012 -0.00008 0.00004 4.81342 R23 5.09650 0.00001 0.00020 -0.00010 0.00010 5.09660 R24 5.09622 0.00001 -0.00005 0.00006 0.00001 5.09623 R25 5.25671 0.00000 -0.00014 0.00000 -0.00015 5.25657 R26 5.09643 0.00000 0.00001 -0.00019 -0.00018 5.09625 R27 4.96875 0.00002 0.00021 0.00005 0.00026 4.96901 R28 5.25689 0.00000 0.00003 0.00002 0.00005 5.25694 R29 6.28758 0.00001 0.00041 0.00112 0.00153 6.28912 R30 4.81335 -0.00001 0.00004 0.00008 0.00012 4.81347 R31 5.09625 0.00001 -0.00011 -0.00033 -0.00044 5.09581 R32 5.26792 0.00001 0.00011 -0.00034 -0.00023 5.26769 R33 5.26733 -0.00001 0.00017 -0.00024 -0.00007 5.26726 R34 5.26813 -0.00002 -0.00011 -0.00038 -0.00048 5.26765 R35 5.13612 -0.00001 -0.00030 -0.00010 -0.00041 5.13571 R36 5.13590 0.00000 -0.00016 -0.00053 -0.00069 5.13520 R37 5.82562 0.00001 0.00067 -0.00055 0.00012 5.82574 R38 5.13595 0.00001 -0.00030 0.00008 -0.00023 5.13572 R39 5.13655 0.00000 0.00008 -0.00021 -0.00013 5.13643 R40 5.82441 -0.00002 0.00110 -0.00034 0.00076 5.82518 R41 5.13638 -0.00001 0.00042 0.00005 0.00048 5.13686 R42 5.13606 0.00001 -0.00027 -0.00018 -0.00044 5.13562 R43 5.82379 -0.00002 0.00014 -0.00089 -0.00075 5.82304 R44 5.23666 0.00002 0.00013 -0.00002 0.00011 5.23676 R45 5.14251 0.00002 -0.00029 0.00029 0.00000 5.14251 R46 5.23662 0.00000 -0.00005 -0.00014 -0.00020 5.23642 R47 5.56296 0.00001 -0.00039 0.00027 -0.00012 5.56283 R48 5.23672 0.00001 0.00043 -0.00015 0.00027 5.23699 R49 5.14265 0.00001 -0.00014 0.00003 -0.00012 5.14253 R50 5.23702 0.00001 0.00043 -0.00048 -0.00005 5.23697 R51 5.56301 0.00001 -0.00013 0.00041 0.00028 5.56329 R52 5.23650 0.00000 0.00004 -0.00005 -0.00001 5.23649 R53 5.14263 0.00000 -0.00033 0.00013 -0.00020 5.14242 R54 5.23684 0.00000 0.00038 0.00009 0.00046 5.23730 R55 5.56264 -0.00002 -0.00051 -0.00006 -0.00057 5.56207 R56 5.23567 0.00003 0.00014 0.00012 0.00026 5.23593 R57 5.23538 -0.00001 -0.00007 -0.00021 -0.00028 5.23510 R58 5.23545 -0.00001 -0.00001 -0.00050 -0.00051 5.23494 R59 5.57973 0.00001 0.00145 0.00093 0.00238 5.58211 R60 5.11981 0.00000 -0.00003 0.00018 0.00016 5.11997 R61 5.12011 -0.00001 -0.00010 0.00000 -0.00010 5.12002 R62 5.17835 0.00000 -0.00020 0.00058 0.00038 5.17873 R63 5.08521 0.00000 0.00001 0.00001 0.00001 5.08522 R64 5.04693 0.00000 -0.00008 0.00004 -0.00005 5.04689 R65 5.17831 0.00001 -0.00074 0.00058 -0.00017 5.17815 R66 6.59593 0.00001 0.00039 -0.00059 -0.00020 6.59574 R67 4.82169 0.00000 -0.00015 0.00013 -0.00001 4.82168 R68 5.11993 0.00001 -0.00011 0.00018 0.00007 5.12000 R69 5.12016 -0.00001 -0.00012 0.00011 -0.00001 5.12016 R70 5.08519 0.00000 -0.00001 -0.00018 -0.00019 5.08500 R71 5.11993 0.00001 -0.00017 0.00008 -0.00009 5.11985 R72 5.11982 -0.00001 -0.00023 0.00029 0.00006 5.11988 R73 5.17856 0.00000 -0.00018 -0.00023 -0.00042 5.17815 R74 5.08526 0.00000 0.00003 -0.00007 -0.00004 5.08522 R75 5.04710 0.00000 0.00017 0.00003 0.00020 5.04730 R76 5.17879 -0.00001 0.00002 0.00040 0.00041 5.17920 R77 6.59468 0.00001 0.00055 -0.00001 0.00054 6.59522 R78 4.82167 0.00000 0.00007 -0.00011 -0.00004 4.82163 R79 5.08532 0.00000 0.00020 -0.00025 -0.00005 5.08527 R80 5.17840 0.00001 -0.00028 0.00036 0.00008 5.17848 R81 5.08528 -0.00001 0.00014 -0.00037 -0.00023 5.08505 R82 5.04700 -0.00001 -0.00002 -0.00013 -0.00015 5.04685 R83 5.17858 0.00001 -0.00024 0.00031 0.00008 5.17866 R84 6.59512 -0.00001 0.00056 -0.00006 0.00051 6.59562 R85 4.82164 0.00001 -0.00005 0.00011 0.00006 4.82170 R86 5.08511 -0.00001 -0.00019 -0.00004 -0.00023 5.08487 R87 5.22985 -0.00001 -0.00079 0.00005 -0.00074 5.22911 R88 5.22986 -0.00001 -0.00021 0.00005 -0.00016 5.22969 R89 5.23026 -0.00001 -0.00049 0.00026 -0.00023 5.23003 R90 5.08127 0.00000 -0.00001 0.00007 0.00005 5.08132 R91 5.08166 -0.00001 0.00041 -0.00007 0.00034 5.08200 R92 5.08151 0.00000 0.00017 -0.00009 0.00008 5.08159 R93 5.08159 0.00001 0.00020 0.00008 0.00028 5.08187 R94 5.08135 0.00000 0.00005 0.00028 0.00033 5.08168 R95 5.08132 0.00002 0.00007 0.00012 0.00019 5.08152 R96 5.24520 0.00000 -0.00006 0.00018 0.00012 5.24532 R97 5.04952 0.00000 0.00004 0.00003 0.00008 5.04960 R98 5.24512 0.00001 -0.00020 -0.00002 -0.00021 5.24491 R99 5.24577 -0.00001 0.00028 -0.00008 0.00020 5.24597 R100 5.04980 -0.00001 0.00042 -0.00044 -0.00002 5.04978 R101 5.24565 0.00001 0.00017 -0.00031 -0.00014 5.24550 R102 5.24535 0.00000 -0.00021 0.00003 -0.00017 5.24518 R103 5.04974 0.00001 0.00034 -0.00018 0.00016 5.04989 R104 5.24533 0.00000 0.00011 0.00004 0.00015 5.24548 A1 1.96819 0.00000 -0.00008 -0.00015 -0.00022 1.96797 A2 1.96723 0.00000 -0.00035 -0.00026 -0.00061 1.96662 A3 1.84922 0.00001 0.00029 0.00032 0.00060 1.84983 A4 1.96772 0.00000 0.00002 0.00005 0.00007 1.96779 A5 1.84928 0.00000 0.00009 0.00006 0.00015 1.84944 A6 1.84960 0.00000 0.00009 0.00004 0.00013 1.84973 A7 1.70252 -0.00001 0.00007 -0.00024 -0.00017 1.70235 A8 1.70225 0.00000 0.00012 -0.00023 -0.00011 1.70214 A9 1.91927 0.00001 -0.00003 0.00025 0.00023 1.91950 A10 1.70242 0.00000 0.00009 -0.00003 0.00006 1.70249 A11 1.70216 0.00000 -0.00002 0.00011 0.00009 1.70225 A12 1.91953 0.00001 0.00002 0.00011 0.00013 1.91966 A13 1.70244 0.00001 -0.00001 0.00021 0.00021 1.70265 A14 1.70230 0.00001 -0.00016 -0.00024 -0.00040 1.70190 A15 1.91941 0.00000 -0.00012 -0.00006 -0.00018 1.91923 A16 1.96437 0.00001 -0.00005 -0.00039 -0.00044 1.96393 A17 2.18973 0.00000 0.00019 0.00004 0.00023 2.18996 A18 2.07146 -0.00001 -0.00009 0.00028 0.00019 2.07164 A19 1.68480 0.00000 0.00043 0.00009 0.00052 1.68532 A20 1.46873 0.00000 0.00013 -0.00016 -0.00002 1.46870 A21 1.68441 0.00001 -0.00018 -0.00017 -0.00035 1.68406 A22 1.73041 0.00000 0.00006 0.00004 0.00010 1.73051 A23 2.65895 0.00000 0.00007 -0.00003 0.00003 2.65898 A24 1.96469 0.00001 0.00029 0.00004 0.00033 1.96501 A25 2.18938 0.00000 -0.00002 -0.00006 -0.00008 2.18930 A26 2.07134 -0.00001 -0.00038 0.00009 -0.00029 2.07104 A27 1.68443 0.00001 0.00025 0.00011 0.00036 1.68479 A28 1.46889 0.00000 0.00032 -0.00023 0.00009 1.46898 A29 1.68446 0.00001 -0.00007 -0.00017 -0.00024 1.68422 A30 1.73057 0.00000 0.00011 -0.00004 0.00006 1.73063 A31 2.65913 0.00000 0.00011 -0.00005 0.00005 2.65918 A32 1.96396 0.00000 -0.00003 -0.00016 -0.00019 1.96377 A33 2.18967 0.00000 0.00012 -0.00005 0.00008 2.18975 A34 2.07203 0.00000 -0.00022 0.00024 0.00002 2.07205 A35 1.96391 0.00001 0.00016 0.00015 0.00031 1.96422 A36 2.19000 0.00000 0.00001 -0.00004 -0.00002 2.18998 A37 2.07180 0.00000 -0.00030 -0.00008 -0.00039 2.07141 A38 1.96413 0.00000 -0.00002 -0.00022 -0.00024 1.96389 A39 2.18984 -0.00002 -0.00017 -0.00030 -0.00047 2.18937 A40 2.07163 0.00001 0.00015 0.00045 0.00060 2.07223 A41 1.68445 -0.00001 0.00004 -0.00015 -0.00011 1.68434 A42 1.46897 0.00000 0.00022 -0.00028 -0.00006 1.46890 A43 1.68438 0.00000 -0.00008 0.00004 -0.00004 1.68434 A44 1.73050 0.00000 0.00002 -0.00005 -0.00003 1.73047 A45 2.65907 0.00000 -0.00011 -0.00018 -0.00030 2.65878 A46 1.96436 0.00000 0.00012 0.00006 0.00018 1.96453 A47 2.18942 -0.00001 -0.00021 -0.00017 -0.00039 2.18903 A48 2.07178 0.00001 -0.00015 0.00022 0.00007 2.07185 A49 1.82470 0.00000 -0.00006 -0.00009 -0.00015 1.82455 A50 1.82520 0.00000 -0.00027 -0.00037 -0.00064 1.82457 A51 1.82481 0.00000 -0.00011 -0.00012 -0.00023 1.82458 A52 1.98794 0.00000 0.00006 0.00014 0.00020 1.98814 A53 1.98799 0.00000 0.00022 0.00028 0.00050 1.98848 A54 1.98809 0.00001 0.00007 0.00005 0.00012 1.98821 A55 2.02286 0.00001 0.00027 0.00022 0.00049 2.02335 A56 2.02278 0.00000 -0.00019 -0.00031 -0.00050 2.02228 A57 1.81338 -0.00001 -0.00021 -0.00021 -0.00042 1.81296 A58 2.00647 -0.00001 0.00009 0.00008 0.00018 2.00665 A59 1.77133 0.00001 -0.00002 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0.00000 0.00019 -0.00011 0.00008 3.08812 D462 -0.47246 0.00000 -0.00033 0.00007 -0.00026 -0.47272 D463 1.36164 0.00000 0.00015 0.00017 0.00032 1.36196 D464 -1.36194 0.00001 0.00009 0.00003 0.00012 -1.36182 D465 -0.47260 0.00000 0.00007 0.00018 0.00025 -0.47235 D466 3.08700 0.00000 0.00001 0.00004 0.00006 3.08706 D467 -3.08714 0.00000 0.00038 0.00008 0.00047 -3.08667 D468 0.47247 0.00000 0.00033 -0.00005 0.00027 0.47274 D469 1.18222 0.00000 0.00024 0.00026 0.00050 1.18272 D470 -0.45271 0.00000 0.00061 0.00046 0.00106 -0.45164 D471 -1.54053 -0.00001 -0.00029 -0.00051 -0.00079 -1.54132 D472 3.10773 0.00000 0.00008 -0.00031 -0.00023 3.10750 D473 -1.18159 0.00000 0.00012 -0.00026 -0.00014 -1.18173 D474 0.45316 0.00000 -0.00017 -0.00013 -0.00030 0.45285 D475 1.54110 0.00000 0.00060 0.00046 0.00106 1.54216 D476 -3.10734 0.00000 0.00031 0.00059 0.00090 -3.10644 D477 1.18150 0.00000 -0.00041 0.00015 -0.00026 1.18124 D478 -0.45355 0.00000 -0.00035 0.00003 -0.00032 -0.45386 D479 -1.54108 0.00000 0.00009 -0.00003 0.00007 -1.54102 D480 3.10706 0.00000 0.00016 -0.00015 0.00001 3.10707 D481 -1.18210 0.00000 0.00027 0.00010 0.00036 -1.18174 D482 0.45262 0.00000 0.00005 0.00014 0.00019 0.45281 D483 1.54051 0.00000 -0.00022 0.00025 0.00003 1.54054 D484 -3.10796 0.00000 -0.00044 0.00029 -0.00014 -3.10810 D485 -1.18220 0.00001 0.00003 0.00008 0.00011 -1.18209 D486 0.45275 0.00000 -0.00013 0.00022 0.00009 0.45284 D487 1.54131 0.00000 0.00015 0.00024 0.00039 1.54170 D488 -3.10692 0.00000 -0.00002 0.00039 0.00037 -3.10655 D489 1.18232 0.00000 -0.00011 0.00004 -0.00007 1.18225 D490 -0.45252 0.00000 0.00007 -0.00009 -0.00002 -0.45254 D491 -1.54119 0.00001 -0.00018 -0.00004 -0.00022 -1.54141 D492 3.10715 0.00001 -0.00001 -0.00017 -0.00017 3.10698 D493 0.71839 0.00001 0.00008 0.00040 0.00048 0.71888 D494 1.52245 0.00000 0.00022 0.00038 0.00060 1.52305 D495 -1.16569 0.00000 -0.00016 0.00065 0.00048 -1.16520 D496 2.30917 0.00000 -0.00034 -0.00011 -0.00045 2.30872 D497 3.11323 0.00000 -0.00021 -0.00013 -0.00033 3.11289 D498 0.42509 0.00000 -0.00059 0.00014 -0.00045 0.42463 D499 -0.71832 0.00000 -0.00010 -0.00016 -0.00025 -0.71857 D500 -2.30920 0.00000 -0.00005 -0.00031 -0.00036 -2.30956 D501 1.16583 0.00000 0.00028 -0.00037 -0.00009 1.16575 D502 -0.42505 0.00000 0.00032 -0.00052 -0.00020 -0.42524 D503 -1.52230 0.00001 0.00001 -0.00002 -0.00001 -1.52231 D504 -3.11318 0.00000 0.00005 -0.00017 -0.00012 -3.11330 D505 -0.71831 0.00000 0.00020 0.00008 0.00028 -0.71802 D506 -1.52223 0.00000 0.00004 -0.00009 -0.00005 -1.52228 D507 1.16543 0.00000 0.00012 -0.00011 0.00001 1.16544 D508 -2.30894 0.00000 0.00050 0.00009 0.00059 -2.30835 D509 -3.11286 0.00000 0.00034 -0.00009 0.00025 -3.11261 D510 -0.42520 0.00000 0.00041 -0.00010 0.00031 -0.42488 D511 0.71836 0.00000 -0.00003 0.00011 0.00008 0.71844 D512 2.30937 0.00000 0.00010 0.00010 0.00020 2.30957 D513 -1.16559 0.00000 -0.00021 0.00024 0.00003 -1.16556 D514 0.42542 0.00000 -0.00007 0.00022 0.00015 0.42557 D515 1.52196 0.00000 -0.00036 0.00010 -0.00026 1.52170 D516 3.11297 0.00000 -0.00023 0.00009 -0.00014 3.11283 D517 -0.71836 0.00000 0.00007 0.00006 0.00013 -0.71823 D518 -1.52242 0.00000 0.00013 0.00001 0.00014 -1.52228 D519 1.16585 0.00000 0.00027 -0.00033 -0.00006 1.16579 D520 -2.30914 0.00001 0.00015 0.00015 0.00030 -2.30884 D521 -3.11320 0.00000 0.00021 0.00011 0.00031 -3.11289 D522 -0.42493 0.00001 0.00036 -0.00024 0.00011 -0.42482 D523 0.71869 0.00000 -0.00006 0.00011 0.00005 0.71874 D524 2.30927 -0.00001 -0.00020 -0.00001 -0.00022 2.30905 D525 -1.16573 0.00000 -0.00032 0.00031 -0.00001 -1.16574 D526 0.42485 -0.00001 -0.00046 0.00019 -0.00028 0.42457 D527 1.52263 0.00000 -0.00009 -0.00001 -0.00010 1.52253 D528 3.11320 0.00000 -0.00023 -0.00014 -0.00037 3.11284 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004970 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-3.201606D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.501739 0.000714 0.001036 2 34 0 -6.267368 0.770123 -2.556870 3 34 0 -6.265094 1.831008 1.947769 4 34 0 -6.267575 -2.599973 0.612002 5 48 0 -4.920912 -3.836953 -1.358044 6 34 0 -6.183511 -3.597594 -3.825492 7 48 0 -4.373963 -4.902426 -5.216771 8 48 0 -4.921643 -2.827880 2.927094 9 34 0 -6.182245 -1.512985 5.029893 10 48 0 -4.372011 -2.063825 6.855212 11 48 0 -4.918248 0.742177 4.003442 12 48 0 -4.920733 -1.120920 -3.911797 13 48 0 -4.919041 3.949568 0.986650 14 34 0 -6.183587 5.112217 -1.201220 15 48 0 -4.373616 6.968551 -1.639665 16 48 0 -4.921817 3.095069 -2.642661 17 34 0 -2.475182 -0.000215 0.000382 18 48 0 -1.776081 -2.627063 0.617883 19 48 0 -1.775733 0.777500 -2.583230 20 48 0 -1.774336 1.848211 1.965680 21 34 0 -2.298956 1.111900 4.529234 22 48 0 -1.625260 -1.523849 5.056844 23 34 0 -1.961407 -2.305519 7.641696 24 34 0 -2.302231 -4.479037 -1.300258 25 48 0 -1.626468 -3.619350 -3.846697 26 34 0 -1.963459 -5.471373 -5.811889 27 34 0 -2.302722 -3.427614 3.160758 28 34 0 -2.301845 -1.024772 -4.548158 29 34 0 -2.303346 3.364787 -3.227846 30 48 0 -1.625949 5.140273 -1.211068 31 34 0 -1.962878 7.768829 -1.829450 32 34 0 -2.299752 4.451126 1.387405 33 48 0 2.068455 0.000042 -0.000339 34 34 0 1.306569 -2.592997 0.610118 35 48 0 2.527508 -3.990084 -1.364254 36 34 0 1.316235 -3.559729 -3.784537 37 48 0 2.715334 -5.116992 -5.442874 38 34 0 1.306632 0.767917 -2.550734 39 48 0 2.527214 -1.117811 -4.065658 40 34 0 1.306888 1.824675 1.939969 41 48 0 2.525967 0.813487 4.138078 42 34 0 1.317213 -1.498974 4.974680 43 48 0 2.717084 -2.153137 7.153263 44 48 0 2.528626 -2.963112 2.999767 45 48 0 2.527580 3.176349 -2.774280 46 34 0 1.316136 5.057135 -1.191722 47 48 0 2.714176 7.272292 -1.712377 48 48 0 2.526029 4.080401 1.064844 49 34 0 5.022380 0.000591 -0.000010 50 48 0 5.453716 -2.660102 0.625806 51 48 0 5.454532 0.788094 -2.617600 52 48 0 5.452322 1.874349 1.990932 53 34 0 5.170759 -3.439371 3.183727 54 48 0 5.544353 -1.562406 5.194191 55 34 0 5.196264 -2.327340 7.730724 56 34 0 5.167832 1.111845 4.553933 57 34 0 5.169382 -4.499506 -1.315315 58 48 0 5.544230 -3.717593 -3.952464 59 34 0 5.194141 -5.534263 -5.880665 60 34 0 5.168986 -1.037733 -4.571025 61 34 0 5.169495 3.388944 -3.239038 62 48 0 5.542816 5.282039 -1.243810 63 34 0 5.193037 7.860892 -1.850689 64 34 0 5.167596 4.479084 1.386677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033019 0.0028436 0.0028434 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.4584959900 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88191. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11381566 A.U. after 12 cycles Convg = 0.8275D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88191. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000023127 -0.000062079 -0.000008224 2 34 -0.000018630 0.000030177 0.000055860 3 34 -0.000016445 0.000000749 -0.000035172 4 34 -0.000046532 -0.000019461 -0.000012723 5 48 -0.000013646 0.000028280 -0.000022661 6 34 0.000004662 -0.000036373 0.000019410 7 48 -0.000031394 0.000014728 -0.000049729 8 48 0.000021047 0.000019973 0.000006740 9 34 -0.000001750 -0.000025515 0.000020307 10 48 -0.000040021 0.000024426 -0.000020393 11 48 -0.000002270 0.000039057 0.000042098 12 48 0.000067911 0.000018188 0.000013890 13 48 -0.000019305 0.000017982 -0.000019195 14 34 0.000027662 0.000051185 0.000033978 15 48 -0.000034476 -0.000031635 -0.000008086 16 48 -0.000022685 -0.000029421 -0.000022880 17 34 0.000021382 0.000039604 0.000050075 18 48 -0.000035571 0.000016050 -0.000050521 19 48 0.000024397 0.000020729 -0.000017076 20 48 -0.000028751 0.000003791 -0.000035444 21 34 0.000049164 -0.000006884 0.000079746 22 48 -0.000014060 -0.000017362 -0.000005156 23 34 0.000052286 -0.000006552 -0.000017869 24 34 -0.000007853 0.000003235 0.000027548 25 48 0.000017069 -0.000049548 -0.000053551 26 34 0.000022742 0.000012087 0.000033819 27 34 -0.000011601 -0.000005064 -0.000041006 28 34 -0.000017140 -0.000027623 0.000022964 29 34 -0.000045063 0.000035328 -0.000005518 30 48 -0.000005744 -0.000042339 -0.000007483 31 34 0.000034227 -0.000001873 -0.000004659 32 34 0.000053276 0.000010578 0.000033056 33 48 -0.000038714 -0.000000830 -0.000028877 34 34 0.000010687 0.000027617 0.000009986 35 48 -0.000027248 -0.000026312 -0.000030591 36 34 0.000015714 -0.000008774 -0.000000799 37 48 -0.000011737 0.000000230 -0.000037638 38 34 0.000039937 0.000007985 0.000041049 39 48 0.000030916 0.000012190 0.000057781 40 34 -0.000007770 -0.000027580 0.000012729 41 48 0.000027420 0.000033504 -0.000016178 42 34 -0.000005964 0.000021724 -0.000015441 43 48 -0.000032052 -0.000026869 0.000023745 44 48 0.000019471 -0.000003130 -0.000013336 45 48 -0.000032125 -0.000018027 -0.000038227 46 34 -0.000017546 -0.000031796 -0.000010403 47 48 -0.000010175 0.000012040 0.000023869 48 48 0.000056018 -0.000007450 0.000008821 49 34 0.000060726 -0.000045950 0.000080628 50 48 -0.000050513 -0.000007184 -0.000003502 51 48 0.000020160 -0.000022388 0.000001632 52 48 -0.000036475 0.000009035 -0.000018589 53 34 0.000017130 -0.000023746 0.000007630 54 48 -0.000012845 0.000007079 -0.000002279 55 34 0.000028802 0.000003251 -0.000010920 56 34 -0.000016323 0.000015824 0.000005730 57 34 0.000019619 0.000040082 0.000030628 58 48 0.000009782 -0.000044465 -0.000031446 59 34 0.000034555 0.000011821 0.000004586 60 34 -0.000038660 0.000029231 -0.000027918 61 34 -0.000045460 0.000007844 0.000011707 62 48 0.000013289 0.000021657 -0.000014083 63 34 -0.000001736 -0.000007676 -0.000023246 64 34 -0.000024897 0.000016646 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080628 RMS 0.000028415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046624 RMS 0.000010797 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -6.45D-05 DEPred=-3.20D-09 R= 2.01D+04 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4090D-02 4.7608D-02 Trust test= 2.01D+04 RLast= 1.59D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 1 1 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00385 0.00553 0.00815 0.00945 Eigenvalues --- 0.01024 0.01192 0.01304 0.01371 0.01388 Eigenvalues --- 0.01438 0.01483 0.01488 0.01519 0.01531 Eigenvalues --- 0.01559 0.01742 0.01845 0.02031 0.02071 Eigenvalues --- 0.02112 0.02151 0.02273 0.02346 0.02385 Eigenvalues --- 0.02639 0.02854 0.02989 0.03026 0.03100 Eigenvalues --- 0.03135 0.03189 0.03272 0.03451 0.03482 Eigenvalues --- 0.03549 0.03624 0.03698 0.03712 0.03787 Eigenvalues --- 0.03814 0.03889 0.03948 0.03980 0.04101 Eigenvalues --- 0.04130 0.04208 0.04250 0.04385 0.04543 Eigenvalues --- 0.04618 0.04721 0.04777 0.04783 0.04988 Eigenvalues --- 0.05104 0.05195 0.05232 0.05270 0.05352 Eigenvalues --- 0.05404 0.05429 0.05476 0.05563 0.05651 Eigenvalues --- 0.05733 0.05768 0.05823 0.05951 0.06016 Eigenvalues --- 0.06043 0.06128 0.06166 0.06203 0.06240 Eigenvalues --- 0.06319 0.06336 0.06370 0.06402 0.06435 Eigenvalues --- 0.06443 0.06469 0.06498 0.06538 0.06545 Eigenvalues --- 0.06578 0.06607 0.06625 0.06638 0.06674 Eigenvalues --- 0.06712 0.06753 0.06813 0.06848 0.06867 Eigenvalues --- 0.06925 0.06987 0.07032 0.07044 0.07117 Eigenvalues --- 0.07141 0.07175 0.07228 0.07235 0.07271 Eigenvalues --- 0.07300 0.07325 0.07334 0.07338 0.07390 Eigenvalues --- 0.07404 0.07455 0.07520 0.07524 0.07539 Eigenvalues --- 0.07572 0.07661 0.07680 0.07730 0.07755 Eigenvalues --- 0.07776 0.07827 0.07871 0.07878 0.07949 Eigenvalues --- 0.08027 0.08052 0.08161 0.08300 0.08327 Eigenvalues --- 0.08390 0.08419 0.08534 0.08587 0.08622 Eigenvalues --- 0.08747 0.08806 0.08856 0.08946 0.09009 Eigenvalues --- 0.09034 0.09090 0.09230 0.09263 0.09283 Eigenvalues --- 0.09336 0.09542 0.09686 0.09792 0.09844 Eigenvalues --- 0.10029 0.10073 0.10191 0.10378 0.10420 Eigenvalues --- 0.10497 0.10662 0.10828 0.10920 0.10962 Eigenvalues --- 0.11170 0.11335 0.11432 0.11843 0.11990 Eigenvalues --- 0.12221 0.12603 0.12710 0.12890 0.12978 Eigenvalues --- 0.13326 0.13421 0.13681 0.13860 0.13979 Eigenvalues --- 0.14094 0.14162 0.14602 0.15085 0.15338 Eigenvalues --- 0.15902 0.16400 0.17951 0.20407 0.23046 Eigenvalues --- 0.33714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.41446379D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.37380 0.26000 0.01219 0.40225 -0.04824 Iteration 1 RMS(Cart)= 0.00040512 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25094 0.00003 0.00010 0.00016 0.00025 5.25120 R2 5.25142 -0.00001 0.00003 -0.00008 -0.00005 5.25137 R3 5.25172 0.00002 -0.00021 0.00017 -0.00005 5.25168 R4 5.71936 0.00003 -0.00026 0.00041 0.00015 5.71952 R5 5.07957 -0.00005 -0.00015 -0.00008 -0.00023 5.07934 R6 5.07885 -0.00001 0.00011 -0.00013 -0.00002 5.07883 R7 5.07958 -0.00004 -0.00023 -0.00007 -0.00030 5.07929 R8 5.07908 0.00001 -0.00010 0.00007 -0.00003 5.07905 R9 5.07936 -0.00001 -0.00020 -0.00007 -0.00027 5.07909 R10 5.07880 0.00000 0.00003 -0.00005 -0.00002 5.07878 R11 5.25729 0.00002 -0.00038 0.00018 -0.00019 5.25710 R12 5.09634 -0.00002 -0.00003 -0.00011 -0.00014 5.09621 R13 4.96847 0.00001 0.00011 -0.00008 0.00003 4.96850 R14 5.25601 0.00004 0.00053 -0.00005 0.00048 5.25649 R15 6.28802 -0.00002 -0.00025 -0.00012 -0.00036 6.28766 R16 4.81357 -0.00001 -0.00008 0.00003 -0.00005 4.81352 R17 5.25732 -0.00001 -0.00033 0.00003 -0.00030 5.25702 R18 5.09632 0.00000 0.00008 -0.00010 -0.00002 5.09630 R19 4.96828 0.00002 0.00018 0.00004 0.00022 4.96850 R20 5.25638 0.00002 0.00026 -0.00009 0.00017 5.25655 R21 6.28752 -0.00002 -0.00014 -0.00006 -0.00020 6.28732 R22 4.81342 -0.00001 -0.00005 0.00000 -0.00005 4.81337 R23 5.09660 -0.00002 -0.00006 -0.00008 -0.00014 5.09646 R24 5.09623 0.00000 0.00006 -0.00001 0.00004 5.09627 R25 5.25657 0.00002 0.00019 -0.00002 0.00017 5.25674 R26 5.09625 -0.00001 0.00009 -0.00006 0.00003 5.09628 R27 4.96901 -0.00005 -0.00020 -0.00006 -0.00026 4.96875 R28 5.25694 0.00000 -0.00001 -0.00001 -0.00002 5.25692 R29 6.28912 -0.00001 -0.00121 0.00035 -0.00086 6.28826 R30 4.81347 -0.00001 -0.00008 0.00002 -0.00006 4.81341 R31 5.09581 0.00002 0.00036 -0.00007 0.00030 5.09611 R32 5.26769 0.00005 0.00037 -0.00006 0.00031 5.26800 R33 5.26726 -0.00001 -0.00008 0.00009 0.00000 5.26726 R34 5.26765 0.00001 0.00038 -0.00022 0.00016 5.26781 R35 5.13571 0.00001 0.00030 -0.00005 0.00026 5.13597 R36 5.13520 0.00002 0.00047 0.00003 0.00050 5.13571 R37 5.82574 -0.00003 0.00002 -0.00070 -0.00068 5.82506 R38 5.13572 0.00002 0.00021 0.00006 0.00027 5.13599 R39 5.13643 -0.00003 0.00010 -0.00017 -0.00007 5.13636 R40 5.82518 -0.00002 -0.00071 -0.00055 -0.00126 5.82391 R41 5.13686 -0.00004 -0.00038 0.00001 -0.00038 5.13648 R42 5.13562 0.00002 0.00034 0.00004 0.00037 5.13599 R43 5.82304 0.00000 0.00049 -0.00079 -0.00030 5.82274 R44 5.23676 0.00004 -0.00009 0.00023 0.00014 5.23690 R45 5.14251 0.00003 0.00020 0.00015 0.00035 5.14285 R46 5.23642 0.00000 0.00014 -0.00001 0.00012 5.23655 R47 5.56283 0.00001 -0.00002 -0.00008 -0.00009 5.56274 R48 5.23699 -0.00003 -0.00040 0.00003 -0.00036 5.23662 R49 5.14253 0.00000 0.00024 0.00003 0.00026 5.14280 R50 5.23697 0.00000 0.00006 -0.00003 0.00003 5.23700 R51 5.56329 -0.00001 -0.00035 -0.00006 -0.00041 5.56288 R52 5.23649 0.00001 -0.00011 0.00004 -0.00008 5.23641 R53 5.14242 0.00002 0.00028 0.00007 0.00035 5.14278 R54 5.23730 -0.00002 -0.00043 0.00003 -0.00040 5.23690 R55 5.56207 0.00002 0.00024 -0.00029 -0.00005 5.56203 R56 5.23593 -0.00001 -0.00019 0.00009 -0.00009 5.23584 R57 5.23510 0.00002 0.00018 0.00018 0.00036 5.23545 R58 5.23494 0.00001 0.00027 0.00004 0.00032 5.23525 R59 5.58211 -0.00003 -0.00143 -0.00026 -0.00169 5.58042 R60 5.11997 -0.00001 -0.00015 0.00006 -0.00009 5.11988 R61 5.12002 0.00000 0.00010 -0.00018 -0.00007 5.11994 R62 5.17873 0.00001 -0.00023 0.00010 -0.00014 5.17859 R63 5.08522 -0.00001 -0.00012 0.00003 -0.00009 5.08513 R64 5.04689 -0.00001 0.00006 -0.00003 0.00003 5.04692 R65 5.17815 0.00003 0.00025 -0.00003 0.00022 5.17837 R66 6.59574 -0.00001 0.00040 0.00023 0.00063 6.59637 R67 4.82168 -0.00001 0.00007 0.00003 0.00009 4.82177 R68 5.12000 -0.00001 0.00003 0.00000 0.00003 5.12003 R69 5.12016 -0.00003 0.00000 -0.00019 -0.00020 5.11996 R70 5.08500 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-0.00059 -1.16580 D496 2.30872 0.00000 0.00020 -0.00012 0.00008 2.30879 D497 3.11289 -0.00001 0.00013 -0.00019 -0.00006 3.11283 D498 0.42463 0.00000 0.00009 -0.00037 -0.00028 0.42435 D499 -0.71857 0.00000 0.00021 0.00007 0.00028 -0.71830 D500 -2.30956 0.00001 0.00037 0.00005 0.00042 -2.30914 D501 1.16575 0.00000 0.00023 0.00024 0.00048 1.16622 D502 -0.42524 0.00001 0.00039 0.00023 0.00062 -0.42462 D503 -1.52231 0.00000 0.00005 0.00010 0.00015 -1.52216 D504 -3.11330 0.00001 0.00021 0.00008 0.00029 -3.11301 D505 -0.71802 0.00000 -0.00017 0.00003 -0.00013 -0.71815 D506 -1.52228 0.00000 0.00005 -0.00003 0.00002 -1.52226 D507 1.16544 0.00000 0.00018 0.00033 0.00051 1.16595 D508 -2.30835 0.00000 -0.00027 0.00013 -0.00014 -2.30848 D509 -3.11261 0.00000 -0.00005 0.00007 0.00002 -3.11259 D510 -0.42488 0.00001 0.00007 0.00043 0.00051 -0.42438 D511 0.71844 0.00000 -0.00014 -0.00005 -0.00019 0.71825 D512 2.30957 -0.00001 -0.00026 -0.00013 -0.00039 2.30918 D513 -1.16556 0.00000 -0.00025 -0.00034 -0.00059 -1.16615 D514 0.42557 -0.00001 -0.00038 -0.00041 -0.00079 0.42478 D515 1.52170 0.00001 0.00012 -0.00002 0.00010 1.52180 D516 3.11283 0.00000 -0.00001 -0.00009 -0.00010 3.11274 D517 -0.71823 0.00000 -0.00009 0.00002 -0.00007 -0.71830 D518 -1.52228 0.00000 -0.00010 0.00006 -0.00005 -1.52233 D519 1.16579 0.00000 0.00021 0.00022 0.00043 1.16621 D520 -2.30884 0.00001 -0.00008 0.00019 0.00011 -2.30873 D521 -3.11289 0.00001 -0.00009 0.00022 0.00013 -3.11276 D522 -0.42482 0.00000 0.00022 0.00038 0.00060 -0.42422 D523 0.71874 -0.00001 -0.00008 -0.00017 -0.00026 0.71849 D524 2.30905 0.00000 0.00005 -0.00016 -0.00011 2.30895 D525 -1.16574 -0.00001 -0.00021 -0.00036 -0.00056 -1.16630 D526 0.42457 0.00000 -0.00007 -0.00034 -0.00041 0.42416 D527 1.52253 -0.00001 0.00004 -0.00015 -0.00011 1.52242 D528 3.11284 0.00000 0.00018 -0.00013 0.00004 3.11288 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003275 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-7.223849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.502055 0.000812 0.000771 2 34 0 -6.266966 0.991806 -2.480085 3 34 0 -6.265369 1.653307 2.100517 4 34 0 -6.267520 -2.643457 0.381725 5 48 0 -4.921203 -3.702685 -1.689364 6 34 0 -6.183270 -3.248158 -4.126530 7 48 0 -4.373299 -4.426919 -5.625633 8 48 0 -4.921695 -3.073549 2.667953 9 34 0 -6.182329 -1.948308 4.877837 10 48 0 -4.371778 -2.657087 6.647671 11 48 0 -4.918644 0.388265 4.052568 12 48 0 -4.920431 -0.773195 -3.995428 13 48 0 -4.919185 3.847914 1.328961 14 34 0 -6.182757 5.198423 -0.748929 15 48 0 -4.372335 7.085507 -1.022369 16 48 0 -4.921077 3.315096 -2.361347 17 34 0 -2.475418 0.000108 0.000157 18 48 0 -1.776039 -2.670811 0.385334 19 48 0 -1.775231 1.001205 -2.505172 20 48 0 -1.774381 1.668947 2.120124 21 34 0 -2.299535 0.710905 4.608995 22 48 0 -1.625386 -1.960921 4.903444 23 34 0 -1.961161 -2.965080 7.410511 24 34 0 -2.302589 -4.347326 -1.687994 25 48 0 -1.626408 -3.267429 -4.148808 26 34 0 -1.962709 -4.939274 -6.269687 27 34 0 -2.302873 -3.691798 2.848243 28 34 0 -2.301553 -0.621430 -4.621000 29 34 0 -2.302412 3.635094 -2.920467 30 48 0 -1.625504 5.226335 -0.755257 31 34 0 -1.961588 7.899305 -1.140634 32 34 0 -2.300020 4.312742 1.772628 33 48 0 2.069307 -0.000092 -0.000166 34 34 0 1.306253 -2.636314 0.380345 35 48 0 2.527565 -3.854993 -1.708592 36 34 0 1.316085 -3.213855 -4.081569 37 48 0 2.713783 -4.620746 -5.870369 38 34 0 1.306460 0.988686 -2.473211 39 48 0 2.526925 -0.756514 -4.148205 40 34 0 1.306682 1.647328 2.092537 41 48 0 2.526545 0.447445 4.193265 42 34 0 1.317036 -1.929266 4.823565 43 48 0 2.715512 -2.773131 6.936688 44 48 0 2.528352 -3.214895 2.728183 45 48 0 2.527622 3.407218 -2.484880 46 34 0 1.316552 5.141705 -0.742951 47 48 0 2.713865 7.394456 -1.067654 48 48 0 2.526496 3.970950 1.419302 49 34 0 5.022338 0.000247 -0.000202 50 48 0 5.454211 -2.705253 0.389964 51 48 0 5.454342 1.014550 -2.538611 52 48 0 5.453112 1.691687 2.147676 53 34 0 5.170318 -3.705762 2.869658 54 48 0 5.543671 -2.013078 5.037594 55 34 0 5.194611 -2.997026 7.497293 56 34 0 5.168471 0.707252 4.633797 57 34 0 5.169403 -4.366677 -1.705177 58 48 0 5.543169 -3.356738 -4.263670 59 34 0 5.192660 -4.996416 -6.344243 60 34 0 5.168794 -0.632808 -4.644651 61 34 0 5.169569 3.659826 -2.929257 62 48 0 5.542630 5.370591 -0.775449 63 34 0 5.192836 7.992688 -1.153435 64 34 0 5.168304 4.339381 1.774298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033020 0.0028438 0.0028436 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.6356568352 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. SCF Done: E(RB3LYP) = -1836.11374993 A.U. after 11 cycles Convg = 0.6535D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88196. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000003221 -0.000026950 0.000004889 2 34 -0.000025530 -0.000001484 -0.000032678 3 34 -0.000000134 0.000013070 -0.000030676 4 34 -0.000008345 -0.000024149 0.000015884 5 48 -0.000011639 0.000054834 0.000010674 6 34 0.000020768 -0.000028215 -0.000003439 7 48 -0.000027604 0.000019575 -0.000000387 8 48 0.000020116 0.000003852 -0.000003912 9 34 0.000006493 -0.000021363 0.000015169 10 48 -0.000031878 0.000028618 -0.000011616 11 48 0.000013335 0.000023302 0.000055156 12 48 0.000026491 -0.000008233 0.000023504 13 48 -0.000029142 0.000006670 -0.000001074 14 34 0.000022342 0.000025098 0.000007069 15 48 -0.000019820 -0.000026210 0.000019125 16 48 0.000012725 0.000002501 0.000017055 17 34 -0.000021754 0.000006144 -0.000013991 18 48 -0.000027206 0.000016696 0.000025570 19 48 0.000030961 -0.000011047 0.000006585 20 48 0.000041870 -0.000015012 -0.000001932 21 34 -0.000012281 -0.000026148 -0.000030345 22 48 0.000010701 -0.000003743 0.000012704 23 34 0.000027419 0.000000655 -0.000000580 24 34 -0.000026777 0.000022135 -0.000013036 25 48 0.000000236 -0.000013694 -0.000019067 26 34 0.000005034 -0.000000333 0.000008323 27 34 -0.000041523 -0.000013134 -0.000039859 28 34 0.000038688 -0.000019467 0.000009506 29 34 0.000008401 0.000020414 0.000022228 30 48 0.000004976 -0.000023814 -0.000018439 31 34 0.000008549 0.000003313 -0.000002731 32 34 -0.000010768 0.000008217 -0.000007911 33 48 -0.000033134 -0.000014540 -0.000004934 34 34 0.000023081 0.000048448 0.000006002 35 48 0.000021426 -0.000004129 0.000006639 36 34 0.000021832 0.000007200 0.000008128 37 48 -0.000011517 0.000005013 -0.000003578 38 34 -0.000012882 -0.000019737 0.000012946 39 48 -0.000001689 0.000019795 0.000008782 40 34 -0.000001204 0.000008139 -0.000029087 41 48 0.000026694 0.000019390 0.000028792 42 34 -0.000017393 0.000012533 -0.000004574 43 48 -0.000005566 -0.000006099 -0.000012739 44 48 -0.000013709 -0.000034978 -0.000037441 45 48 -0.000001967 0.000006180 -0.000006802 46 34 -0.000023492 -0.000044094 0.000002263 47 48 -0.000001443 0.000017616 0.000010918 48 48 0.000025677 0.000008325 0.000020108 49 34 0.000025855 -0.000020542 0.000007152 50 48 -0.000008477 0.000015330 0.000010367 51 48 0.000002347 0.000016035 -0.000003529 52 48 0.000008134 -0.000015529 -0.000012383 53 34 -0.000000812 -0.000014078 0.000005244 54 48 0.000009596 -0.000018430 -0.000014008 55 34 0.000003172 0.000001060 0.000014207 56 34 -0.000013811 0.000004818 0.000002220 57 34 0.000013265 -0.000011174 0.000000815 58 48 -0.000002556 0.000003801 -0.000016289 59 34 -0.000007960 -0.000006851 0.000015526 60 34 0.000003302 0.000007210 0.000011194 61 34 -0.000014681 0.000022553 0.000002105 62 48 -0.000000028 0.000009458 0.000000579 63 34 0.000002728 0.000003665 -0.000013700 64 34 -0.000022711 -0.000018487 -0.000036691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055156 RMS 0.000018473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033388 RMS 0.000007833 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 6.57D-05 DEPred=-7.22D-07 R=-9.10D+01 Trust test=-9.10D+01 RLast= 1.05D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 1 1 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.00384 0.00519 0.00805 0.00944 Eigenvalues --- 0.01019 0.01087 0.01315 0.01367 0.01436 Eigenvalues --- 0.01454 0.01483 0.01484 0.01501 0.01537 Eigenvalues --- 0.01570 0.01732 0.01863 0.02016 0.02095 Eigenvalues --- 0.02113 0.02161 0.02284 0.02323 0.02406 Eigenvalues --- 0.02543 0.02874 0.02947 0.03046 0.03100 Eigenvalues --- 0.03136 0.03184 0.03353 0.03446 0.03479 Eigenvalues --- 0.03557 0.03584 0.03680 0.03736 0.03795 Eigenvalues --- 0.03833 0.03879 0.03935 0.03990 0.04066 Eigenvalues --- 0.04114 0.04187 0.04215 0.04284 0.04467 Eigenvalues --- 0.04625 0.04715 0.04773 0.04785 0.05018 Eigenvalues --- 0.05104 0.05190 0.05240 0.05246 0.05293 Eigenvalues --- 0.05399 0.05423 0.05470 0.05556 0.05617 Eigenvalues --- 0.05717 0.05766 0.05824 0.05924 0.06012 Eigenvalues --- 0.06030 0.06073 0.06131 0.06188 0.06210 Eigenvalues --- 0.06279 0.06331 0.06377 0.06397 0.06416 Eigenvalues --- 0.06460 0.06472 0.06483 0.06498 0.06550 Eigenvalues --- 0.06578 0.06616 0.06638 0.06649 0.06674 Eigenvalues --- 0.06717 0.06735 0.06801 0.06846 0.06910 Eigenvalues --- 0.06938 0.06952 0.07025 0.07043 0.07066 Eigenvalues --- 0.07123 0.07180 0.07222 0.07235 0.07266 Eigenvalues --- 0.07283 0.07323 0.07332 0.07337 0.07387 Eigenvalues --- 0.07412 0.07475 0.07512 0.07525 0.07561 Eigenvalues --- 0.07583 0.07643 0.07663 0.07685 0.07737 Eigenvalues --- 0.07774 0.07814 0.07873 0.07896 0.07941 Eigenvalues --- 0.07993 0.08046 0.08160 0.08244 0.08347 Eigenvalues --- 0.08431 0.08505 0.08539 0.08574 0.08645 Eigenvalues --- 0.08791 0.08846 0.08863 0.08903 0.08952 Eigenvalues --- 0.09061 0.09137 0.09213 0.09262 0.09276 Eigenvalues --- 0.09358 0.09551 0.09743 0.09793 0.09856 Eigenvalues --- 0.09949 0.10045 0.10099 0.10359 0.10460 Eigenvalues --- 0.10494 0.10671 0.10821 0.10901 0.10961 Eigenvalues --- 0.11110 0.11283 0.11482 0.11802 0.11940 Eigenvalues --- 0.12299 0.12626 0.12746 0.12931 0.13095 Eigenvalues --- 0.13377 0.13433 0.13779 0.13895 0.14012 Eigenvalues --- 0.14081 0.14319 0.14708 0.15099 0.15476 Eigenvalues --- 0.16071 0.16554 0.18020 0.22516 0.23394 Eigenvalues --- 0.39482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.36552619D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53226 0.02162 0.44995 0.01430 -0.01814 Iteration 1 RMS(Cart)= 0.00024444 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25120 -0.00001 -0.00006 0.00016 0.00009 5.25129 R2 5.25137 0.00000 0.00009 -0.00026 -0.00017 5.25120 R3 5.25168 0.00000 -0.00010 0.00033 0.00023 5.25191 R4 5.71952 0.00001 -0.00020 0.00049 0.00028 5.71980 R5 5.07934 -0.00003 0.00003 -0.00025 -0.00023 5.07912 R6 5.07883 0.00002 0.00008 -0.00006 0.00002 5.07884 R7 5.07929 -0.00003 -0.00002 -0.00029 -0.00031 5.07898 R8 5.07905 0.00000 -0.00004 0.00004 0.00001 5.07905 R9 5.07909 0.00002 0.00005 -0.00017 -0.00012 5.07897 R10 5.07878 0.00001 0.00007 -0.00009 -0.00002 5.07876 R11 5.25710 0.00001 -0.00014 0.00030 0.00016 5.25726 R12 5.09621 0.00000 0.00008 -0.00011 -0.00003 5.09618 R13 4.96850 0.00002 0.00005 -0.00014 -0.00009 4.96841 R14 5.25649 0.00000 0.00006 -0.00002 0.00003 5.25653 R15 6.28766 0.00000 0.00006 -0.00030 -0.00024 6.28742 R16 4.81352 -0.00001 -0.00002 0.00002 0.00000 4.81353 R17 5.25702 0.00000 -0.00005 0.00002 -0.00003 5.25699 R18 5.09630 0.00002 0.00007 -0.00004 0.00002 5.09632 R19 4.96850 0.00002 -0.00003 0.00016 0.00013 4.96862 R20 5.25655 0.00002 0.00007 -0.00011 -0.00003 5.25651 R21 6.28732 -0.00002 0.00007 -0.00040 -0.00033 6.28699 R22 4.81337 -0.00001 0.00000 0.00000 0.00000 4.81337 R23 5.09646 -0.00001 0.00002 -0.00021 -0.00019 5.09627 R24 5.09627 0.00000 -0.00003 0.00008 0.00005 5.09633 R25 5.25674 0.00001 -0.00002 0.00010 0.00008 5.25682 R26 5.09628 0.00000 0.00007 -0.00019 -0.00012 5.09616 R27 4.96875 -0.00002 0.00001 -0.00017 -0.00016 4.96860 R28 5.25692 -0.00001 -0.00001 -0.00007 -0.00009 5.25683 R29 6.28826 0.00000 -0.00028 0.00061 0.00033 6.28859 R30 4.81341 0.00000 -0.00002 0.00005 0.00003 4.81344 R31 5.09611 0.00000 0.00005 0.00010 0.00015 5.09626 R32 5.26800 0.00001 -0.00005 0.00030 0.00025 5.26825 R33 5.26726 0.00001 0.00004 0.00014 0.00018 5.26744 R34 5.26781 0.00001 0.00014 -0.00047 -0.00032 5.26748 R35 5.13597 -0.00001 0.00006 -0.00016 -0.00010 5.13587 R36 5.13571 0.00003 0.00007 0.00027 0.00034 5.13605 R37 5.82506 -0.00002 0.00027 -0.00093 -0.00067 5.82440 R38 5.13599 0.00000 -0.00003 0.00002 0.00000 5.13598 R39 5.13636 0.00000 0.00009 -0.00026 -0.00017 5.13619 R40 5.82391 0.00003 0.00026 -0.00037 -0.00010 5.82381 R41 5.13648 0.00000 -0.00003 -0.00007 -0.00010 5.13638 R42 5.13599 -0.00001 0.00002 0.00010 0.00012 5.13611 R43 5.82274 0.00001 0.00047 -0.00101 -0.00054 5.82220 R44 5.23690 -0.00001 -0.00012 0.00059 0.00047 5.23737 R45 5.14285 0.00000 -0.00017 0.00032 0.00015 5.14300 R46 5.23655 0.00001 0.00003 0.00021 0.00023 5.23678 R47 5.56274 -0.00001 0.00010 -0.00021 -0.00011 5.56263 R48 5.23662 -0.00001 0.00006 -0.00002 0.00004 5.23666 R49 5.14280 0.00000 -0.00008 0.00009 0.00001 5.14281 R50 5.23700 0.00002 0.00001 0.00034 0.00035 5.23735 R51 5.56288 0.00000 0.00007 -0.00012 -0.00005 5.56283 R52 5.23641 -0.00001 0.00005 0.00006 0.00010 5.23652 R53 5.14278 0.00001 -0.00008 0.00015 0.00007 5.14284 R54 5.23690 0.00000 -0.00001 0.00015 0.00014 5.23704 R55 5.56203 0.00002 0.00027 -0.00048 -0.00020 5.56183 R56 5.23584 -0.00003 -0.00007 0.00015 0.00008 5.23592 R57 5.23545 0.00002 -0.00005 0.00050 0.00045 5.23590 R58 5.23525 0.00001 0.00009 0.00009 0.00018 5.23543 R59 5.58042 -0.00001 -0.00027 -0.00021 -0.00047 5.57995 R60 5.11988 -0.00002 -0.00003 -0.00007 -0.00010 5.11979 R61 5.11994 0.00001 0.00008 -0.00026 -0.00018 5.11976 R62 5.17859 0.00000 -0.00011 0.00013 0.00002 5.17862 R63 5.08513 -0.00001 0.00004 -0.00005 -0.00001 5.08513 R64 5.04692 0.00001 0.00000 0.00009 0.00009 5.04701 R65 5.17837 0.00000 -0.00004 -0.00012 -0.00016 5.17820 R66 6.59637 0.00000 -0.00021 0.00063 0.00042 6.59679 R67 4.82177 0.00000 -0.00004 0.00006 0.00002 4.82179 R68 5.12003 0.00000 -0.00005 0.00001 -0.00004 5.11999 R69 5.11996 0.00000 0.00010 -0.00046 -0.00037 5.11959 R70 5.08517 0.00000 0.00001 0.00011 0.00011 5.08528 R71 5.12002 -0.00001 -0.00005 0.00014 0.00009 5.12011 R72 5.11987 0.00000 -0.00003 -0.00005 -0.00008 5.11979 R73 5.17831 0.00002 0.00011 -0.00021 -0.00010 5.17821 R74 5.08520 -0.00001 0.00003 -0.00001 0.00002 5.08522 R75 5.04707 0.00000 0.00002 -0.00015 -0.00012 5.04694 R76 5.17894 -0.00001 -0.00006 -0.00018 -0.00025 5.17869 R77 6.59585 0.00000 -0.00054 0.00147 0.00092 6.59678 R78 4.82170 -0.00001 -0.00002 0.00003 0.00002 4.82172 R79 5.08507 -0.00002 0.00013 -0.00026 -0.00014 5.08493 R80 5.17849 0.00000 -0.00005 -0.00008 -0.00012 5.17837 R81 5.08514 0.00002 0.00006 0.00007 0.00013 5.08527 R82 5.04695 0.00002 0.00002 0.00007 0.00008 5.04703 R83 5.17867 0.00000 -0.00004 0.00007 0.00002 5.17869 R84 6.59602 0.00000 -0.00042 0.00109 0.00067 6.59669 R85 4.82178 0.00001 -0.00007 0.00012 0.00005 4.82183 R86 5.08505 0.00001 0.00002 0.00009 0.00011 5.08516 R87 5.22962 0.00000 0.00008 -0.00014 -0.00006 5.22956 R88 5.22978 0.00001 0.00003 -0.00018 -0.00015 5.22964 R89 5.23011 -0.00001 0.00007 -0.00052 -0.00046 5.22965 R90 5.08139 0.00002 -0.00006 0.00035 0.00029 5.08168 R91 5.08159 0.00000 0.00005 -0.00023 -0.00019 5.08141 R92 5.08148 0.00000 0.00002 -0.00012 -0.00010 5.08138 R93 5.08164 -0.00001 -0.00002 -0.00008 -0.00009 5.08154 R94 5.08155 -0.00002 -0.00009 0.00011 0.00002 5.08157 R95 5.08151 -0.00002 -0.00008 0.00018 0.00010 5.08160 R96 5.24531 0.00001 -0.00005 0.00019 0.00014 5.24545 R97 5.04954 -0.00001 0.00000 0.00017 0.00016 5.04970 R98 5.24515 0.00000 -0.00002 0.00019 0.00017 5.24532 R99 5.24567 0.00000 0.00006 -0.00026 -0.00019 5.24548 R100 5.04956 0.00002 0.00012 -0.00012 0.00000 5.04956 R101 5.24551 0.00001 0.00006 -0.00010 -0.00003 5.24548 R102 5.24541 0.00000 -0.00004 0.00014 0.00011 5.24551 R103 5.04971 -0.00001 0.00002 0.00001 0.00002 5.04974 R104 5.24538 0.00001 -0.00002 0.00020 0.00017 5.24556 A1 1.96807 -0.00001 0.00005 -0.00012 -0.00006 1.96801 A2 1.96697 0.00000 0.00011 -0.00010 0.00001 1.96698 A3 1.84956 0.00001 -0.00014 0.00029 0.00014 1.84970 A4 1.96771 0.00001 0.00001 0.00015 0.00016 1.96787 A5 1.84936 -0.00001 -0.00003 -0.00006 -0.00009 1.84926 A6 1.84964 -0.00001 -0.00002 -0.00015 -0.00017 1.84948 A7 1.70242 0.00000 0.00005 0.00002 0.00006 1.70248 A8 1.70217 0.00001 0.00004 0.00019 0.00023 1.70240 A9 1.91950 0.00000 -0.00010 0.00020 0.00010 1.91960 A10 1.70243 0.00000 0.00000 0.00000 0.00001 1.70244 A11 1.70224 0.00000 -0.00004 0.00007 0.00003 1.70228 A12 1.91966 0.00000 -0.00006 0.00018 0.00013 1.91979 A13 1.70256 0.00000 -0.00005 0.00012 0.00007 1.70263 A14 1.70212 0.00000 0.00007 -0.00005 0.00002 1.70215 A15 1.91941 0.00000 -0.00001 -0.00002 -0.00003 1.91938 A16 1.96431 -0.00002 0.00002 -0.00012 -0.00010 1.96421 A17 2.18977 0.00001 -0.00002 0.00010 0.00008 2.18985 A18 2.07147 0.00002 0.00000 0.00009 0.00009 2.07156 A19 1.68500 -0.00002 -0.00008 0.00009 0.00001 1.68501 A20 1.46874 0.00000 -0.00001 0.00016 0.00016 1.46890 A21 1.68429 0.00000 0.00005 0.00004 0.00009 1.68438 A22 1.73049 0.00000 -0.00004 0.00004 0.00001 1.73050 A23 2.65908 0.00000 -0.00006 0.00010 0.00004 2.65912 A24 1.96503 -0.00001 -0.00015 0.00027 0.00011 1.96514 A25 2.18931 0.00000 0.00003 -0.00002 0.00001 2.18932 A26 2.07107 0.00000 0.00012 -0.00026 -0.00015 2.07093 A27 1.68468 0.00000 -0.00011 0.00025 0.00014 1.68482 A28 1.46884 0.00001 0.00003 0.00009 0.00012 1.46896 A29 1.68436 0.00000 0.00005 0.00001 0.00005 1.68441 A30 1.73061 0.00000 -0.00002 -0.00001 -0.00003 1.73058 A31 2.65927 0.00001 -0.00007 0.00011 0.00005 2.65931 A32 1.96405 0.00000 -0.00005 0.00015 0.00010 1.96415 A33 2.18967 0.00002 0.00000 0.00010 0.00010 2.18977 A34 2.07198 -0.00001 0.00002 -0.00018 -0.00016 2.07182 A35 1.96427 0.00001 -0.00016 0.00049 0.00033 1.96460 A36 2.18990 -0.00001 0.00004 -0.00022 -0.00018 2.18972 A37 2.07146 0.00000 0.00015 -0.00049 -0.00034 2.07112 A38 1.96420 0.00000 -0.00004 0.00024 0.00020 1.96440 A39 2.18947 0.00000 0.00016 -0.00046 -0.00030 2.18917 A40 2.07186 0.00001 -0.00009 0.00025 0.00015 2.07202 A41 1.68440 0.00000 0.00002 0.00001 0.00004 1.68443 A42 1.46889 0.00000 0.00004 0.00001 0.00004 1.46893 A43 1.68437 0.00000 0.00000 0.00004 0.00004 1.68441 A44 1.73051 0.00000 -0.00001 -0.00004 -0.00004 1.73047 A45 2.65901 0.00000 0.00002 -0.00010 -0.00008 2.65894 A46 1.96462 0.00000 -0.00012 0.00024 0.00012 1.96474 A47 2.18915 0.00000 0.00011 -0.00032 -0.00021 2.18895 A48 2.07174 0.00000 0.00002 -0.00014 -0.00011 2.07162 A49 1.82459 0.00001 0.00005 0.00008 0.00013 1.82471 A50 1.82482 -0.00001 0.00016 -0.00038 -0.00022 1.82460 A51 1.82471 0.00000 0.00004 0.00002 0.00006 1.82476 A52 1.98809 0.00000 -0.00006 0.00011 0.00005 1.98813 A53 1.98823 0.00000 -0.00010 0.00013 0.00002 1.98825 A54 1.98818 0.00000 -0.00004 -0.00001 -0.00005 1.98813 A55 2.02306 0.00000 -0.00008 0.00016 0.00008 2.02314 A56 2.02253 0.00000 0.00010 -0.00020 -0.00010 2.02243 A57 1.81308 0.00000 0.00013 -0.00024 -0.00011 1.81297 A58 2.00649 0.00000 0.00000 -0.00009 -0.00009 2.00640 A59 1.77154 0.00000 -0.00009 0.00023 0.00013 1.77167 A60 1.77166 0.00000 -0.00007 0.00021 0.00014 1.77179 A61 2.02268 0.00000 0.00006 -0.00017 -0.00010 2.02257 A62 2.02267 0.00002 -0.00001 0.00020 0.00019 2.02286 A63 1.81358 -0.00001 0.00007 -0.00010 -0.00003 1.81355 A64 2.00649 -0.00001 -0.00004 -0.00005 -0.00009 2.00640 A65 1.77143 0.00000 -0.00003 0.00007 0.00004 1.77147 A66 1.77161 0.00000 -0.00005 0.00005 0.00000 1.77160 A67 2.02279 0.00000 -0.00003 0.00008 0.00005 2.02284 A68 2.02248 0.00000 0.00001 -0.00004 -0.00003 2.02244 A69 1.81363 0.00000 0.00000 0.00011 0.00011 1.81375 A70 2.00708 0.00001 0.00007 -0.00025 -0.00017 2.00690 A71 1.77105 0.00000 -0.00004 0.00016 0.00012 1.77117 A72 1.77121 0.00000 -0.00004 0.00003 -0.00001 1.77120 A73 1.61169 -0.00001 -0.00001 -0.00004 -0.00005 1.61164 A74 1.71411 0.00001 0.00000 0.00008 0.00008 1.71419 A75 1.97155 0.00000 0.00012 -0.00028 -0.00016 1.97139 A76 1.62746 -0.00001 0.00012 -0.00028 -0.00016 1.62729 A77 1.62713 0.00000 0.00000 0.00002 0.00002 1.62715 A78 2.57100 0.00000 0.00003 0.00004 0.00007 2.57108 A79 2.00822 -0.00002 -0.00006 -0.00006 -0.00012 2.00810 A80 2.05323 0.00001 0.00001 0.00003 0.00003 2.05327 A81 1.80278 0.00001 0.00000 -0.00004 -0.00004 1.80274 A82 2.00711 0.00001 0.00013 -0.00010 0.00003 2.00713 A83 1.72368 0.00000 0.00003 0.00001 0.00004 1.72372 A84 1.80387 -0.00001 -0.00014 0.00023 0.00009 1.80396 A85 1.61186 0.00000 -0.00003 0.00000 -0.00003 1.61183 A86 1.71462 -0.00002 0.00000 -0.00020 -0.00020 1.71443 A87 1.97119 0.00000 0.00010 -0.00024 -0.00014 1.97105 A88 1.62773 0.00001 -0.00009 0.00022 0.00013 1.62786 A89 1.62680 0.00000 0.00020 -0.00041 -0.00021 1.62659 A90 2.57121 0.00000 -0.00003 0.00009 0.00006 2.57127 A91 2.00700 0.00000 0.00015 -0.00021 -0.00005 2.00695 A92 2.05324 0.00001 0.00000 0.00007 0.00007 2.05331 A93 1.80361 -0.00001 -0.00008 0.00010 0.00002 1.80363 A94 2.00827 -0.00001 -0.00009 0.00006 -0.00003 2.00824 A95 1.72390 0.00000 -0.00002 0.00006 0.00003 1.72393 A96 1.80291 0.00001 0.00001 -0.00004 -0.00004 1.80287 A97 1.61234 -0.00001 -0.00007 0.00007 0.00000 1.61235 A98 1.71510 -0.00001 -0.00011 0.00016 0.00005 1.71515 A99 1.97151 -0.00001 0.00000 -0.00016 -0.00016 1.97136 A100 1.61188 0.00001 -0.00008 0.00029 0.00021 1.61209 A101 1.71461 0.00001 -0.00014 0.00043 0.00029 1.71490 A102 1.97166 -0.00001 -0.00002 -0.00005 -0.00007 1.97159 A103 1.61248 0.00000 -0.00015 0.00034 0.00019 1.61268 A104 1.71464 0.00000 -0.00008 0.00019 0.00011 1.71475 A105 1.97110 -0.00001 0.00006 -0.00026 -0.00020 1.97090 A106 1.62730 -0.00001 0.00008 -0.00019 -0.00012 1.62718 A107 1.62732 0.00001 -0.00001 0.00011 0.00010 1.62742 A108 2.57089 0.00000 0.00004 -0.00006 -0.00002 2.57086 A109 2.00777 -0.00001 0.00000 0.00000 0.00000 2.00777 A110 2.05330 0.00001 0.00003 -0.00003 0.00001 2.05331 A111 1.80384 0.00000 -0.00010 0.00012 0.00002 1.80386 A112 2.00745 0.00000 0.00004 -0.00008 -0.00004 2.00741 A113 1.72367 0.00000 0.00000 0.00001 0.00001 1.72368 A114 1.80288 -0.00001 -0.00002 0.00002 0.00001 1.80289 A115 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0.00042 1.35603 D426 2.90524 0.00000 0.00009 -0.00020 -0.00012 2.90512 D427 0.56745 -0.00001 -0.00012 0.00040 0.00028 0.56773 D428 -1.24542 0.00001 -0.00002 0.00012 0.00010 -1.24532 D429 -0.24460 0.00000 0.00015 -0.00035 -0.00020 -0.24480 D430 -2.31551 0.00001 0.00025 -0.00055 -0.00030 -2.31581 D431 2.29750 0.00000 -0.00003 -0.00002 -0.00005 2.29745 D432 0.22660 0.00001 0.00006 -0.00021 -0.00015 0.22645 D433 3.14149 -0.00001 0.00003 -0.00017 -0.00014 3.14135 D434 3.14139 -0.00001 0.00012 -0.00045 -0.00033 3.14106 D435 -0.83092 0.00000 -0.00001 -0.00007 -0.00008 -0.83100 D436 -0.83103 0.00000 0.00008 -0.00035 -0.00027 -0.83130 D437 0.83144 0.00000 -0.00011 0.00029 0.00018 0.83163 D438 0.83134 -0.00001 -0.00002 0.00001 0.00000 0.83133 D439 0.77752 0.00000 -0.00016 0.00058 0.00043 0.77795 D440 -2.90513 -0.00001 -0.00001 -0.00001 -0.00001 -2.90514 D441 -1.35536 -0.00001 0.00003 -0.00001 0.00001 -1.35534 D442 1.24518 -0.00002 0.00018 -0.00060 -0.00042 1.24475 D443 3.11486 0.00001 0.00015 -0.00036 -0.00021 3.11465 D444 -0.56779 0.00000 0.00031 -0.00095 -0.00065 -0.56844 D445 1.05669 0.00001 0.00001 0.00001 0.00002 1.05670 D446 -1.05698 0.00000 0.00000 0.00009 0.00009 -1.05689 D447 0.24469 0.00001 0.00007 -0.00017 -0.00011 0.24459 D448 2.31529 0.00001 0.00002 0.00000 0.00002 2.31531 D449 -2.29720 0.00001 -0.00017 0.00061 0.00044 -2.29676 D450 -0.22661 0.00001 -0.00022 0.00078 0.00056 -0.22604 D451 -1.36183 0.00000 0.00014 -0.00022 -0.00008 -1.36191 D452 1.36132 0.00000 -0.00001 -0.00007 -0.00008 1.36124 D453 3.08659 0.00000 0.00024 -0.00039 -0.00015 3.08644 D454 -0.47345 -0.00001 0.00009 -0.00024 -0.00015 -0.47360 D455 0.47258 0.00000 -0.00005 0.00016 0.00010 0.47268 D456 -3.08746 0.00000 -0.00020 0.00031 0.00011 -3.08735 D457 -1.36098 0.00001 -0.00003 0.00003 0.00001 -1.36098 D458 1.36154 0.00000 0.00003 -0.00018 -0.00014 1.36140 D459 0.47365 0.00001 -0.00011 0.00018 0.00007 0.47372 D460 -3.08701 0.00000 -0.00005 -0.00003 -0.00008 -3.08709 D461 3.08775 0.00000 0.00014 -0.00028 -0.00013 3.08761 D462 -0.47291 -0.00001 0.00020 -0.00049 -0.00029 -0.47320 D463 1.36165 0.00000 0.00001 0.00003 0.00003 1.36168 D464 -1.36171 -0.00001 -0.00011 0.00037 0.00026 -1.36145 D465 -0.47290 0.00000 0.00015 -0.00024 -0.00009 -0.47299 D466 3.08693 0.00000 0.00003 0.00010 0.00014 3.08707 D467 -3.08682 0.00001 -0.00014 0.00025 0.00012 -3.08670 D468 0.47301 0.00000 -0.00025 0.00060 0.00035 0.47336 D469 1.18222 0.00000 0.00001 -0.00011 -0.00009 1.18212 D470 -0.45220 0.00000 -0.00021 0.00043 0.00022 -0.45198 D471 -1.54099 0.00000 0.00020 -0.00035 -0.00015 -1.54114 D472 3.10778 0.00000 -0.00002 0.00019 0.00016 3.10794 D473 -1.18163 0.00000 0.00002 0.00000 0.00002 -1.18161 D474 0.45283 0.00001 0.00015 -0.00032 -0.00017 0.45267 D475 1.54148 0.00000 -0.00015 0.00024 0.00009 1.54157 D476 -3.10724 0.00000 -0.00002 -0.00008 -0.00010 -3.10734 D477 1.18143 -0.00001 0.00002 0.00009 0.00011 1.18154 D478 -0.45344 0.00000 -0.00006 0.00032 0.00026 -0.45319 D479 -1.54099 0.00000 -0.00004 0.00025 0.00022 -1.54077 D480 3.10732 0.00000 -0.00012 0.00049 0.00036 3.10769 D481 -1.18183 0.00000 -0.00012 0.00023 0.00011 -1.18172 D482 0.45253 0.00000 0.00005 -0.00015 -0.00010 0.45243 D483 1.54060 0.00000 -0.00005 0.00001 -0.00004 1.54056 D484 -3.10822 0.00000 0.00012 -0.00037 -0.00025 -3.10847 D485 -1.18199 -0.00001 -0.00010 0.00011 0.00001 -1.18198 D486 0.45278 0.00000 -0.00001 -0.00012 -0.00014 0.45264 D487 1.54133 0.00000 0.00000 -0.00019 -0.00019 1.54115 D488 -3.10708 0.00000 0.00008 -0.00042 -0.00034 -3.10742 D489 1.18218 0.00000 0.00006 -0.00014 -0.00007 1.18211 D490 -0.45256 0.00000 0.00002 -0.00007 -0.00005 -0.45260 D491 -1.54108 -0.00001 -0.00006 0.00021 0.00015 -1.54093 D492 3.10736 -0.00001 -0.00010 0.00028 0.00017 3.10754 D493 0.71864 0.00000 -0.00010 0.00025 0.00015 0.71880 D494 1.52268 0.00000 -0.00009 0.00017 0.00008 1.52276 D495 -1.16580 -0.00001 0.00006 -0.00028 -0.00022 -1.16602 D496 2.30879 0.00000 0.00017 -0.00029 -0.00012 2.30867 D497 3.11283 0.00000 0.00018 -0.00038 -0.00020 3.11263 D498 0.42435 0.00000 0.00033 -0.00083 -0.00050 0.42385 D499 -0.71830 -0.00001 -0.00002 0.00011 0.00009 -0.71821 D500 -2.30914 0.00000 -0.00004 0.00016 0.00013 -2.30901 D501 1.16622 0.00000 -0.00018 0.00055 0.00037 1.16659 D502 -0.42462 0.00001 -0.00020 0.00061 0.00041 -0.42422 D503 -1.52216 -0.00001 -0.00007 0.00019 0.00012 -1.52204 D504 -3.11301 0.00000 -0.00009 0.00025 0.00016 -3.11285 D505 -0.71815 0.00000 -0.00006 0.00001 -0.00005 -0.71821 D506 -1.52226 0.00000 0.00002 -0.00009 -0.00007 -1.52233 D507 1.16595 0.00000 -0.00025 0.00063 0.00038 1.16633 D508 -2.30848 0.00000 -0.00020 0.00025 0.00005 -2.30843 D509 -3.11259 0.00000 -0.00012 0.00016 0.00004 -3.11255 D510 -0.42438 0.00000 -0.00038 0.00087 0.00049 -0.42389 D511 0.71825 0.00000 0.00005 -0.00019 -0.00014 0.71811 D512 2.30918 -0.00001 0.00010 -0.00025 -0.00015 2.30903 D513 -1.16615 0.00000 0.00027 -0.00076 -0.00049 -1.16664 D514 0.42478 0.00000 0.00031 -0.00082 -0.00051 0.42428 D515 1.52180 0.00000 0.00007 -0.00014 -0.00007 1.52173 D516 3.11274 -0.00001 0.00011 -0.00019 -0.00008 3.11265 D517 -0.71830 0.00000 -0.00002 0.00006 0.00004 -0.71826 D518 -1.52233 0.00000 -0.00004 0.00014 0.00010 -1.52223 D519 1.16621 0.00000 -0.00017 0.00051 0.00034 1.16655 D520 -2.30873 0.00000 -0.00019 0.00042 0.00024 -2.30850 D521 -3.11276 0.00000 -0.00020 0.00050 0.00030 -3.11247 D522 -0.42422 0.00000 -0.00034 0.00087 0.00053 -0.42369 D523 0.71849 -0.00001 0.00010 -0.00042 -0.00032 0.71817 D524 2.30895 0.00000 0.00015 -0.00036 -0.00021 2.30874 D525 -1.16630 -0.00001 0.00027 -0.00083 -0.00056 -1.16686 D526 0.42416 0.00000 0.00032 -0.00077 -0.00046 0.42370 D527 1.52242 -0.00001 0.00010 -0.00039 -0.00029 1.52213 D528 3.11288 0.00000 0.00014 -0.00033 -0.00019 3.11269 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001903 0.001800 NO RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-2.777584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.502013 0.000202 -0.001369 2 34 0 6.267390 1.583225 2.150448 3 34 0 6.264956 1.071630 -2.449180 4 34 0 6.267087 -2.655126 0.294936 5 48 0 4.920727 -3.159423 2.565753 6 34 0 6.183239 -2.106907 4.810282 7 48 0 4.373223 -2.870305 6.557739 8 48 0 4.921166 -3.646187 -1.809655 9 34 0 6.181304 -3.112603 -4.231678 10 48 0 4.370535 -4.243347 -5.766494 11 48 0 4.918034 -0.643420 -4.020176 12 48 0 4.921369 0.256167 4.061248 13 48 0 4.919181 3.389946 -2.253904 14 34 0 6.183020 5.219703 -0.582665 15 48 0 4.372623 7.114851 -0.792238 16 48 0 4.921906 3.802437 1.451871 17 34 0 2.475225 -0.000335 -0.000486 18 48 0 1.775490 -2.682310 0.298548 19 48 0 1.775682 1.598896 2.172703 20 48 0 1.773979 1.081821 -2.471714 21 34 0 2.299038 -0.470996 -4.639872 22 48 0 1.624519 -3.131165 -4.252918 23 34 0 1.959882 -4.733285 -6.427229 24 34 0 2.302149 -3.783754 2.726676 25 48 0 1.626502 -2.119405 4.836787 26 34 0 1.962631 -3.204250 7.309933 27 34 0 2.302339 -4.289944 -1.828612 28 34 0 2.302425 0.560304 4.628420 29 34 0 2.303110 4.252463 1.912566 30 48 0 1.625763 5.247988 -0.583195 31 34 0 1.961783 7.931996 -0.882549 32 34 0 2.300055 3.728017 -2.800232 33 48 0 -2.069556 0.000298 0.000447 34 34 0 -1.306442 -2.646962 0.294734 35 48 0 -2.527480 -3.301222 2.623076 36 34 0 -1.315956 -2.083542 4.758325 37 48 0 -2.712821 -2.995930 6.843817 38 34 0 -1.305962 1.579121 2.145474 39 48 0 -2.526833 0.311612 4.205483 40 34 0 -1.306801 1.068378 -2.439413 41 48 0 -2.527087 -0.621029 -4.170862 42 34 0 -1.317826 -3.079928 -4.183226 43 48 0 -2.715378 -4.428514 -6.016514 44 48 0 -2.528819 -3.797357 -1.831878 45 48 0 -2.527515 3.922445 1.548606 46 34 0 -1.316182 5.162917 -0.573422 47 48 0 -2.712378 7.425683 -0.825543 48 48 0 -2.526383 3.486700 -2.372241 49 34 0 -5.022336 0.000614 0.000439 50 48 0 -5.454257 -2.716014 0.303207 51 48 0 -5.454423 1.620694 2.202067 52 48 0 -5.453494 1.097591 -2.503421 53 34 0 -5.170662 -4.308285 -1.845180 54 48 0 -5.543769 -3.215019 -4.369162 55 34 0 -5.194593 -4.785962 -6.502421 56 34 0 -5.169099 -0.480371 -4.662158 57 34 0 -5.169312 -3.797288 2.748649 58 48 0 -5.542453 -2.176405 4.970922 59 34 0 -5.191723 -3.240267 7.396902 60 34 0 -5.168834 0.555876 4.654627 61 34 0 -5.169469 4.279154 1.915169 62 48 0 -5.541894 5.393789 -0.599583 63 34 0 -5.191293 8.026569 -0.893253 64 34 0 -5.168323 3.754093 -2.807993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033019 0.0028439 0.0028437 Standard basis: LANL2DZ (5D, 7F) There are 832 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 832 basis functions, 1536 primitive gaussians, 896 cartesian basis functions 288 alpha electrons 288 beta electrons nuclear repulsion energy 12068.6839474095 Hartrees. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 46 may be hypervalent but has no d functions. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88190. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 832 RedAO= T NBF= 832 NBsUse= 832 1.00D-06 NBFU= 832 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Defaulting to unpruned grid for atomic number 48. EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1836.11378307 A.U. after 24 cycles Convg = 0.3254D-08 -V/T = 2.3060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51360 NPrTT= 131552 LenC2= 44511 LenP2D= 88190. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000000046 -0.000010031 -0.000006366 2 34 -0.000010324 0.000000510 0.000023561 3 34 -0.000046813 -0.000013019 0.000015615 4 34 0.000018796 -0.000011274 -0.000001094 5 48 0.000008847 -0.000011705 0.000021756 6 34 0.000016976 -0.000012409 0.000015023 7 48 -0.000020597 0.000023906 -0.000040619 8 48 0.000014553 0.000068007 -0.000018397 9 34 -0.000012293 -0.000023109 0.000014646 10 48 0.000022336 0.000001571 -0.000012808 11 48 0.000014343 -0.000002200 -0.000018866 12 48 0.000037179 0.000009010 -0.000019723 13 48 0.000021387 0.000007489 0.000004998 14 34 -0.000004979 -0.000002444 0.000023943 15 48 0.000013980 0.000002865 -0.000031290 16 48 -0.000003885 0.000011102 -0.000039454 17 34 -0.000061970 -0.000029192 -0.000028181 18 48 0.000060675 0.000013801 -0.000037640 19 48 0.000048375 -0.000004571 0.000046516 20 48 0.000029947 -0.000023654 -0.000002833 21 34 -0.000013690 -0.000022940 0.000026713 22 48 -0.000000174 0.000001805 0.000001092 23 34 -0.000009985 0.000004232 0.000004810 24 34 -0.000018440 0.000000036 0.000002049 25 48 0.000042670 0.000000012 0.000009924 26 34 0.000016816 0.000007837 0.000025191 27 34 -0.000020749 0.000020659 -0.000035204 28 34 -0.000119496 -0.000020876 0.000012145 29 34 -0.000028086 0.000026262 -0.000024799 30 48 0.000003787 -0.000027287 0.000000670 31 34 -0.000004713 0.000006198 0.000007128 32 34 0.000029292 0.000004277 0.000040462 33 48 0.000006377 -0.000018972 -0.000009131 34 34 0.000012530 0.000040006 0.000026550 35 48 -0.000045689 -0.000021143 -0.000021450 36 34 -0.000004799 -0.000004505 0.000008633 37 48 -0.000027808 0.000004335 -0.000002953 38 34 -0.000036623 0.000009057 -0.000015672 39 48 0.000045391 0.000005974 0.000015545 40 34 -0.000031181 -0.000036126 -0.000017210 41 48 -0.000025410 0.000030096 0.000003023 42 34 0.000010385 -0.000009650 0.000020501 43 48 0.000013495 0.000009747 -0.000004297 44 48 0.000041743 -0.000001637 0.000005698 45 48 0.000002608 0.000027243 0.000006528 46 34 0.000005574 -0.000026479 -0.000016870 47 48 0.000003957 0.000010809 -0.000013936 48 48 0.000019105 0.000025390 0.000019526 49 34 -0.000037147 -0.000029275 0.000011839 50 48 -0.000007391 0.000010365 -0.000020106 51 48 0.000018403 -0.000009639 0.000050086 52 48 0.000027232 0.000033129 -0.000031567 53 34 -0.000008039 -0.000019446 0.000025364 54 48 0.000000328 0.000021074 -0.000025152 55 34 -0.000005121 -0.000008406 -0.000021569 56 34 0.000014239 -0.000003544 0.000003589 57 34 0.000010646 0.000006026 0.000010850 58 48 0.000005062 -0.000029077 0.000008662 59 34 0.000031560 0.000012518 -0.000001416 60 34 -0.000024289 -0.000013366 -0.000000998 61 34 -0.000007928 -0.000025823 0.000001818 62 48 0.000011407 -0.000007083 -0.000018883 63 34 -0.000019187 0.000006731 0.000016455 64 34 -0.000023150 0.000016803 0.000007576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119496 RMS 0.000023268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058581 RMS 0.000009074 Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -3.31D-05 DEPred=-2.78D-07 R= 1.19D+02 SS= 1.41D+00 RLast= 6.00D-03 DXNew= 8.4090D-02 1.8000D-02 Trust test= 1.19D+02 RLast= 6.00D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 1 1 1 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00400 0.00451 0.00792 0.00872 Eigenvalues --- 0.00991 0.01120 0.01305 0.01357 0.01411 Eigenvalues --- 0.01448 0.01482 0.01497 0.01515 0.01526 Eigenvalues --- 0.01581 0.01825 0.01968 0.02069 0.02097 Eigenvalues --- 0.02117 0.02148 0.02274 0.02303 0.02366 Eigenvalues --- 0.02486 0.02860 0.02984 0.03069 0.03104 Eigenvalues --- 0.03131 0.03160 0.03313 0.03390 0.03482 Eigenvalues --- 0.03542 0.03591 0.03681 0.03764 0.03786 Eigenvalues --- 0.03829 0.03864 0.03883 0.04010 0.04108 Eigenvalues --- 0.04151 0.04203 0.04257 0.04323 0.04549 Eigenvalues --- 0.04650 0.04726 0.04762 0.04809 0.05024 Eigenvalues --- 0.05131 0.05180 0.05219 0.05318 0.05328 Eigenvalues --- 0.05401 0.05427 0.05460 0.05542 0.05617 Eigenvalues --- 0.05704 0.05758 0.05866 0.05936 0.05978 Eigenvalues --- 0.06026 0.06117 0.06145 0.06200 0.06232 Eigenvalues --- 0.06245 0.06331 0.06358 0.06399 0.06416 Eigenvalues --- 0.06456 0.06469 0.06479 0.06503 0.06584 Eigenvalues --- 0.06619 0.06638 0.06641 0.06651 0.06688 Eigenvalues --- 0.06726 0.06734 0.06795 0.06844 0.06913 Eigenvalues --- 0.06929 0.06954 0.07033 0.07052 0.07120 Eigenvalues --- 0.07172 0.07189 0.07224 0.07263 0.07279 Eigenvalues --- 0.07307 0.07328 0.07336 0.07383 0.07401 Eigenvalues --- 0.07457 0.07504 0.07521 0.07530 0.07562 Eigenvalues --- 0.07607 0.07624 0.07682 0.07694 0.07738 Eigenvalues --- 0.07789 0.07863 0.07880 0.07918 0.07956 Eigenvalues --- 0.08016 0.08053 0.08148 0.08219 0.08346 Eigenvalues --- 0.08443 0.08539 0.08544 0.08609 0.08730 Eigenvalues --- 0.08802 0.08838 0.08850 0.08897 0.08944 Eigenvalues --- 0.09112 0.09173 0.09249 0.09263 0.09332 Eigenvalues --- 0.09511 0.09644 0.09733 0.09790 0.09943 Eigenvalues --- 0.10030 0.10083 0.10344 0.10433 0.10499 Eigenvalues --- 0.10608 0.10789 0.10868 0.10958 0.11054 Eigenvalues --- 0.11121 0.11418 0.11637 0.11849 0.12006 Eigenvalues --- 0.12627 0.12726 0.12817 0.12977 0.13209 Eigenvalues --- 0.13382 0.13494 0.13874 0.13975 0.14056 Eigenvalues --- 0.14219 0.14447 0.14887 0.15309 0.15755 Eigenvalues --- 0.16086 0.17141 0.18176 0.23062 0.26156 Eigenvalues --- 0.35176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.80110333D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.46104 0.41893 -0.20033 0.36755 -0.04718 Iteration 1 RMS(Cart)= 0.00019674 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.25129 0.00001 -0.00003 -0.00004 -0.00006 5.25123 R2 5.25120 -0.00002 0.00013 -0.00027 -0.00014 5.25106 R3 5.25191 -0.00002 -0.00021 -0.00008 -0.00029 5.25162 R4 5.71980 -0.00001 -0.00025 0.00035 0.00010 5.71990 R5 5.07912 -0.00002 0.00008 -0.00015 -0.00006 5.07905 R6 5.07884 0.00001 0.00005 0.00000 0.00005 5.07889 R7 5.07898 0.00000 0.00009 -0.00002 0.00007 5.07905 R8 5.07905 0.00002 -0.00003 0.00005 0.00002 5.07907 R9 5.07897 0.00000 0.00004 -0.00011 -0.00008 5.07890 R10 5.07876 0.00003 0.00006 0.00005 0.00011 5.07888 R11 5.25726 0.00000 -0.00022 0.00009 -0.00013 5.25713 R12 5.09618 0.00002 0.00004 0.00000 0.00004 5.09622 R13 4.96841 0.00001 0.00008 0.00006 0.00015 4.96856 R14 5.25653 0.00001 0.00014 -0.00009 0.00005 5.25658 R15 6.28742 -0.00002 0.00012 -0.00030 -0.00018 6.28725 R16 4.81353 -0.00001 -0.00003 -0.00003 -0.00006 4.81347 R17 5.25699 0.00000 -0.00009 -0.00002 -0.00010 5.25689 R18 5.09632 -0.00001 0.00003 -0.00006 -0.00003 5.09629 R19 4.96862 0.00001 -0.00003 0.00013 0.00010 4.96873 R20 5.25651 -0.00001 0.00011 -0.00007 0.00004 5.25656 R21 6.28699 0.00001 0.00022 -0.00016 0.00006 6.28705 R22 4.81337 0.00001 -0.00001 0.00002 0.00001 4.81339 R23 5.09627 -0.00001 0.00008 -0.00007 0.00001 5.09628 R24 5.09633 0.00001 -0.00003 0.00008 0.00005 5.09638 R25 5.25682 -0.00001 -0.00001 0.00007 0.00006 5.25687 R26 5.09616 -0.00001 0.00011 -0.00008 0.00003 5.09619 R27 4.96860 0.00000 0.00002 0.00005 0.00007 4.96867 R28 5.25683 0.00001 0.00004 -0.00005 -0.00001 5.25682 R29 6.28859 -0.00001 -0.00053 0.00024 -0.00030 6.28830 R30 4.81344 0.00000 -0.00005 0.00003 -0.00002 4.81342 R31 5.09626 0.00000 0.00003 0.00004 0.00006 5.09632 R32 5.26825 -0.00002 -0.00010 -0.00004 -0.00014 5.26811 R33 5.26744 0.00002 -0.00008 0.00021 0.00013 5.26757 R34 5.26748 0.00002 0.00028 -0.00013 0.00015 5.26764 R35 5.13587 0.00002 0.00015 -0.00004 0.00012 5.13598 R36 5.13605 0.00000 -0.00002 0.00018 0.00016 5.13621 R37 5.82440 -0.00001 0.00038 -0.00025 0.00013 5.82452 R38 5.13598 0.00004 0.00005 0.00024 0.00029 5.13627 R39 5.13619 -0.00002 0.00013 -0.00017 -0.00003 5.13615 R40 5.82381 -0.00001 -0.00004 0.00000 -0.00004 5.82377 R41 5.13638 -0.00001 -0.00007 -0.00009 -0.00016 5.13623 R42 5.13611 0.00002 0.00003 0.00017 0.00020 5.13631 R43 5.82220 0.00004 0.00057 0.00000 0.00058 5.82278 R44 5.23737 0.00000 -0.00029 0.00021 -0.00008 5.23729 R45 5.14300 -0.00001 -0.00012 0.00026 0.00014 5.14314 R46 5.23678 -0.00002 -0.00008 0.00000 -0.00007 5.23671 R47 5.56263 0.00000 0.00014 -0.00024 -0.00011 5.56252 R48 5.23666 0.00000 -0.00007 0.00005 -0.00002 5.23665 R49 5.14281 0.00000 -0.00001 0.00020 0.00019 5.14300 R50 5.23735 -0.00006 -0.00019 -0.00006 -0.00024 5.23710 R51 5.56283 -0.00002 0.00001 -0.00025 -0.00025 5.56258 R52 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-0.00060 -0.00026 0.42402 D515 1.52173 0.00002 0.00012 -0.00002 0.00010 1.52184 D516 3.11265 0.00001 0.00012 -0.00012 0.00000 3.11266 D517 -0.71826 0.00000 -0.00006 0.00008 0.00002 -0.71824 D518 -1.52223 0.00000 -0.00010 0.00004 -0.00007 -1.52229 D519 1.16655 0.00000 -0.00025 0.00043 0.00018 1.16674 D520 -2.30850 -0.00001 -0.00025 0.00033 0.00009 -2.30841 D521 -3.11247 -0.00001 -0.00028 0.00029 0.00000 -3.11246 D522 -0.42369 0.00000 -0.00043 0.00068 0.00026 -0.42343 D523 0.71817 0.00000 0.00019 -0.00022 -0.00003 0.71814 D524 2.30874 0.00000 0.00022 -0.00021 0.00001 2.30874 D525 -1.16686 0.00000 0.00040 -0.00059 -0.00019 -1.16705 D526 0.42370 0.00001 0.00043 -0.00058 -0.00015 0.42355 D527 1.52213 0.00000 0.00020 -0.00020 0.00000 1.52213 D528 3.11269 0.00000 0.00023 -0.00019 0.00004 3.11273 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-2.354409D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7789 -DE/DX = 0.0 ! ! R2 R(1,3) 2.7788 -DE/DX = 0.0 ! ! R3 R(1,4) 2.7792 -DE/DX = 0.0 ! ! R4 R(1,17) 3.0268 -DE/DX = 0.0 ! ! R5 R(2,12) 2.6878 -DE/DX = 0.0 ! ! R6 R(2,16) 2.6876 -DE/DX = 0.0 ! ! R7 R(3,11) 2.6877 -DE/DX = 0.0 ! ! R8 R(3,13) 2.6877 -DE/DX = 0.0 ! ! R9 R(4,5) 2.6877 -DE/DX = 0.0 ! ! R10 R(4,8) 2.6876 -DE/DX = 0.0 ! ! R11 R(5,6) 2.782 -DE/DX = 0.0 ! ! R12 R(5,24) 2.6968 -DE/DX = 0.0 ! ! R13 R(6,7) 2.6292 -DE/DX = 0.0 ! ! R14 R(6,12) 2.7816 -DE/DX = 0.0 ! ! R15 R(7,25) 3.3272 -DE/DX = 0.0 ! ! R16 R(7,26) 2.5472 -DE/DX = 0.0 ! ! R17 R(8,9) 2.7819 -DE/DX = 0.0 ! ! R18 R(8,27) 2.6969 -DE/DX = 0.0 ! ! R19 R(9,10) 2.6293 -DE/DX = 0.0 ! ! R20 R(9,11) 2.7816 -DE/DX = 0.0 ! ! R21 R(10,22) 3.3269 -DE/DX = 0.0 ! ! R22 R(10,23) 2.5471 -DE/DX = 0.0 ! ! R23 R(11,21) 2.6968 -DE/DX = 0.0 ! ! R24 R(12,28) 2.6969 -DE/DX = 0.0 ! ! R25 R(13,14) 2.7818 -DE/DX = 0.0 ! ! R26 R(13,32) 2.6968 -DE/DX = 0.0 ! ! R27 R(14,15) 2.6293 -DE/DX = 0.0 ! ! R28 R(14,16) 2.7818 -DE/DX = 0.0 ! ! R29 R(15,30) 3.3278 -DE/DX = 0.0 ! ! R30 R(15,31) 2.5472 -DE/DX = 0.0 ! ! R31 R(16,29) 2.6968 -DE/DX = 0.0 ! ! R32 R(17,18) 2.7878 -DE/DX = 0.0 ! ! R33 R(17,19) 2.7874 -DE/DX = 0.0 ! ! R34 R(17,20) 2.7874 -DE/DX = 0.0 ! ! R35 R(18,24) 2.7178 -DE/DX = 0.0 ! ! R36 R(18,27) 2.7179 -DE/DX = 0.0 ! ! R37 R(18,34) 3.0821 -DE/DX = 0.0 ! ! R38 R(19,28) 2.7178 -DE/DX = 0.0 ! ! R39 R(19,29) 2.718 -DE/DX = 0.0 ! ! R40 R(19,38) 3.0818 -DE/DX = 0.0 ! ! R41 R(20,21) 2.7181 -DE/DX = 0.0 ! ! R42 R(20,32) 2.7179 -DE/DX = 0.0 ! ! R43 R(20,40) 3.081 -DE/DX = 0.0 ! ! R44 R(21,22) 2.7715 -DE/DX = 0.0 ! ! R45 R(22,23) 2.7216 -DE/DX = 0.0 ! ! R46 R(22,27) 2.7712 -DE/DX = 0.0 ! ! R47 R(22,42) 2.9436 -DE/DX = 0.0 ! ! R48 R(24,25) 2.7711 -DE/DX = 0.0 ! ! R49 R(25,26) 2.7215 -DE/DX = 0.0 ! ! R50 R(25,28) 2.7715 -DE/DX = -0.0001 ! ! R51 R(25,36) 2.9437 -DE/DX = 0.0 ! ! R52 R(29,30) 2.771 -DE/DX = 0.0 ! ! R53 R(30,31) 2.7215 -DE/DX = 0.0 ! ! R54 R(30,32) 2.7713 -DE/DX = 0.0 ! ! R55 R(30,46) 2.9432 -DE/DX = 0.0 ! ! R56 R(33,34) 2.7707 -DE/DX = 0.0 ! ! R57 R(33,38) 2.7707 -DE/DX = 0.0 ! ! R58 R(33,40) 2.7705 -DE/DX = 0.0 ! ! R59 R(33,49) 2.9528 -DE/DX = 0.0 ! ! R60 R(34,35) 2.7093 -DE/DX = 0.0 ! ! R61 R(34,44) 2.7093 -DE/DX = 0.0 ! ! R62 R(35,36) 2.7404 -DE/DX = 0.0 ! ! R63 R(35,57) 2.6909 -DE/DX = 0.0 ! ! R64 R(36,37) 2.6708 -DE/DX = 0.0 ! ! R65 R(36,39) 2.7402 -DE/DX = 0.0 ! ! R66 R(37,58) 3.4909 -DE/DX = 0.0 ! ! R67 R(37,59) 2.5516 -DE/DX = 0.0 ! ! R68 R(38,39) 2.7094 -DE/DX = 0.0 ! ! R69 R(38,45) 2.7092 -DE/DX = 0.0 ! ! R70 R(39,60) 2.691 -DE/DX = 0.0 ! ! R71 R(40,41) 2.7094 -DE/DX = 0.0 ! ! R72 R(40,48) 2.7093 -DE/DX = 0.0 ! ! R73 R(41,42) 2.7402 -DE/DX = 0.0 ! ! R74 R(41,56) 2.691 -DE/DX = 0.0 ! ! R75 R(42,43) 2.6707 -DE/DX = 0.0 ! ! R76 R(42,44) 2.7404 -DE/DX = 0.0 ! ! R77 R(43,54) 3.4909 -DE/DX = 0.0 ! ! R78 R(43,55) 2.5515 -DE/DX = 0.0 ! ! R79 R(44,53) 2.6908 -DE/DX = 0.0 ! ! R80 R(45,46) 2.7403 -DE/DX = 0.0 ! ! R81 R(45,61) 2.691 -DE/DX = 0.0 ! ! R82 R(46,47) 2.6708 -DE/DX = 0.0 ! ! R83 R(46,48) 2.7404 -DE/DX = 0.0 ! ! R84 R(47,62) 3.4908 -DE/DX = 0.0 ! ! R85 R(47,63) 2.5516 -DE/DX = 0.0 ! ! R86 R(48,64) 2.691 -DE/DX = 0.0 ! ! R87 R(49,50) 2.7674 -DE/DX = 0.0 ! ! R88 R(49,51) 2.7674 -DE/DX = 0.0 ! ! R89 R(49,52) 2.7674 -DE/DX = 0.0 ! ! R90 R(50,53) 2.6891 -DE/DX = 0.0 ! ! R91 R(50,57) 2.689 -DE/DX = 0.0 ! ! R92 R(51,60) 2.6889 -DE/DX = 0.0 ! ! R93 R(51,61) 2.689 -DE/DX = 0.0 ! ! R94 R(52,56) 2.689 -DE/DX = 0.0 ! ! R95 R(52,64) 2.6891 -DE/DX = 0.0 ! ! R96 R(53,54) 2.7758 -DE/DX = 0.0 ! ! R97 R(54,55) 2.6722 -DE/DX = 0.0 ! ! R98 R(54,56) 2.7757 -DE/DX = 0.0 ! ! R99 R(57,58) 2.7758 -DE/DX = 0.0 ! ! R100 R(58,59) 2.6721 -DE/DX = 0.0 ! ! R101 R(58,60) 2.7758 -DE/DX = 0.0 ! ! R102 R(61,62) 2.7758 -DE/DX = 0.0 ! ! R103 R(62,63) 2.6722 -DE/DX = 0.0 ! ! R104 R(62,64) 2.7758 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.7584 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.6995 -DE/DX = 0.0 ! ! A3 A(2,1,17) 105.9801 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.7506 -DE/DX = 0.0 ! ! A5 A(3,1,17) 105.955 -DE/DX = 0.0 ! ! A6 A(4,1,17) 105.9671 -DE/DX = 0.0 ! ! A7 A(1,2,12) 97.5451 -DE/DX = 0.0 ! ! A8 A(1,2,16) 97.5404 -DE/DX = 0.0 ! ! A9 A(12,2,16) 109.9847 -DE/DX = 0.0 ! ! A10 A(1,3,11) 97.5424 -DE/DX = 0.0 ! ! A11 A(1,3,13) 97.5333 -DE/DX = 0.0 ! ! A12 A(11,3,13) 109.9957 -DE/DX = 0.0 ! ! A13 A(1,4,5) 97.5533 -DE/DX = 0.0 ! ! A14 A(1,4,8) 97.5257 -DE/DX = 0.0 ! ! A15 A(5,4,8) 109.9725 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.541 -DE/DX = 0.0 ! ! A17 A(4,5,24) 125.4694 -DE/DX = 0.0 ! ! A18 A(6,5,24) 118.6916 -DE/DX = 0.0 ! ! A19 A(5,6,7) 96.5437 -DE/DX = 0.0 ! ! A20 A(5,6,12) 84.1616 -DE/DX = 0.0 ! ! A21 A(7,6,12) 96.5076 -DE/DX = 0.0 ! ! A22 A(6,7,25) 99.1502 -DE/DX = 0.0 ! ! A23 A(6,7,26) 152.3562 -DE/DX = 0.0 ! ! A24 A(4,8,9) 112.5944 -DE/DX = 0.0 ! ! A25 A(4,8,27) 125.439 -DE/DX = 0.0 ! ! A26 A(9,8,27) 118.6553 -DE/DX = 0.0 ! ! A27 A(8,9,10) 96.533 -DE/DX = 0.0 ! ! A28 A(8,9,11) 84.1654 -DE/DX = 0.0 ! ! A29 A(10,9,11) 96.5095 -DE/DX = 0.0 ! ! A30 A(9,10,22) 99.1549 -DE/DX = 0.0 ! ! A31 A(9,10,23) 152.3673 -DE/DX = 0.0 ! ! A32 A(3,11,9) 112.5375 -DE/DX = 0.0 ! ! A33 A(3,11,21) 125.4645 -DE/DX = 0.0 ! ! A34 A(9,11,21) 118.7065 -DE/DX = 0.0 ! ! A35 A(2,12,6) 112.5632 -DE/DX = 0.0 ! ! A36 A(2,12,28) 125.4619 -DE/DX = 0.0 ! ! A37 A(6,12,28) 118.6665 -DE/DX = 0.0 ! ! A38 A(3,13,14) 112.552 -DE/DX = 0.0 ! ! A39 A(3,13,32) 125.4301 -DE/DX = 0.0 ! ! A40 A(14,13,32) 118.7178 -DE/DX = 0.0 ! ! A41 A(13,14,15) 96.5109 -DE/DX = 0.0 ! ! A42 A(13,14,16) 84.1636 -DE/DX = 0.0 ! ! A43 A(15,14,16) 96.5096 -DE/DX = 0.0 ! ! A44 A(14,15,30) 99.1484 -DE/DX = 0.0 ! ! A45 A(14,15,31) 152.3458 -DE/DX = 0.0 ! ! A46 A(2,16,14) 112.5713 -DE/DX = 0.0 ! ! A47 A(2,16,29) 125.4173 -DE/DX = 0.0 ! ! A48 A(14,16,29) 118.6952 -DE/DX = 0.0 ! ! A49 A(1,17,18) 104.5484 -DE/DX = 0.0 ! ! A50 A(1,17,19) 104.5421 -DE/DX = 0.0 ! ! A51 A(1,17,20) 104.5513 -DE/DX = 0.0 ! ! A52 A(18,17,19) 113.9117 -DE/DX = 0.0 ! ! A53 A(18,17,20) 113.9185 -DE/DX = 0.0 ! ! A54 A(19,17,20) 113.9116 -DE/DX = 0.0 ! ! A55 A(17,18,24) 115.9175 -DE/DX = 0.0 ! ! A56 A(17,18,27) 115.8768 -DE/DX = 0.0 ! ! A57 A(17,18,34) 103.8755 -DE/DX = 0.0 ! ! A58 A(24,18,27) 114.9582 -DE/DX = 0.0 ! ! A59 A(24,18,34) 101.5091 -DE/DX = 0.0 ! ! A60 A(27,18,34) 101.5164 -DE/DX = 0.0 ! ! A61 A(17,19,28) 115.8849 -DE/DX = 0.0 ! ! A62 A(17,19,29) 115.9013 -DE/DX = 0.0 ! ! A63 A(17,19,38) 103.909 -DE/DX = 0.0 ! ! A64 A(28,19,29) 114.9581 -DE/DX = 0.0 ! ! A65 A(28,19,38) 101.4977 -DE/DX = 0.0 ! ! A66 A(29,19,38) 101.5054 -DE/DX = 0.0 ! ! A67 A(17,20,21) 115.9003 -DE/DX = 0.0 ! ! A68 A(17,20,32) 115.8775 -DE/DX = 0.0 ! ! A69 A(17,20,40) 103.9201 -DE/DX = 0.0 ! ! A70 A(21,20,32) 114.9871 -DE/DX = 0.0 ! ! A71 A(21,20,40) 101.4804 -DE/DX = 0.0 ! ! A72 A(32,20,40) 101.4821 -DE/DX = 0.0 ! ! A73 A(11,21,20) 92.3399 -DE/DX = 0.0 ! ! A74 A(11,21,22) 98.2158 -DE/DX = 0.0 ! ! A75 A(20,21,22) 112.9521 -DE/DX = 0.0 ! ! A76 A(10,22,21) 93.2371 -DE/DX = 0.0 ! ! A77 A(10,22,27) 93.2289 -DE/DX = 0.0 ! ! A78 A(10,22,42) 147.312 -DE/DX = 0.0 ! ! A79 A(21,22,23) 115.0555 -DE/DX = 0.0 ! ! A80 A(21,22,27) 117.6435 -DE/DX = 0.0 ! ! A81 A(21,22,42) 103.2894 -DE/DX = 0.0 ! ! A82 A(23,22,27) 115.0001 -DE/DX = 0.0 ! ! A83 A(23,22,42) 98.7622 -DE/DX = 0.0 ! ! A84 A(27,22,42) 103.3593 -DE/DX = 0.0 ! ! A85 A(5,24,18) 92.3513 -DE/DX = 0.0 ! ! A86 A(5,24,25) 98.2295 -DE/DX = 0.0 ! ! A87 A(18,24,25) 112.9329 -DE/DX = 0.0 ! ! A88 A(7,25,24) 93.2694 -DE/DX = 0.0 ! ! A89 A(7,25,28) 93.1967 -DE/DX = 0.0 ! ! A90 A(7,25,36) 147.3229 -DE/DX = 0.0 ! ! A91 A(24,25,26) 114.9897 -DE/DX = 0.0 ! ! A92 A(24,25,28) 117.6457 -DE/DX = 0.0 ! ! A93 A(24,25,36) 103.3403 -DE/DX = 0.0 ! ! A94 A(26,25,28) 115.0638 -DE/DX = 0.0 ! ! A95 A(26,25,36) 98.7739 -DE/DX = 0.0 ! ! A96 A(28,25,36) 103.2969 -DE/DX = 0.0 ! ! A97 A(8,27,18) 92.3807 -DE/DX = 0.0 ! ! A98 A(8,27,22) 98.2709 -DE/DX = 0.0 ! ! A99 A(18,27,22) 112.9504 -DE/DX = 0.0 ! ! A100 A(12,28,19) 92.3659 -DE/DX = 0.0 ! ! A101 A(12,28,25) 98.2568 -DE/DX = 0.0 ! ! A102 A(19,28,25) 112.9637 -DE/DX = 0.0 ! ! A103 A(16,29,19) 92.3996 -DE/DX = 0.0 ! ! A104 A(16,29,30) 98.248 -DE/DX = 0.0 ! ! A105 A(19,29,30) 112.9245 -DE/DX = 0.0 ! ! A106 A(15,30,29) 93.2305 -DE/DX = 0.0 ! ! A107 A(15,30,32) 93.2444 -DE/DX = 0.0 ! ! A108 A(15,30,46) 147.2997 -DE/DX = 0.0 ! ! A109 A(29,30,31) 115.037 -DE/DX = 0.0 ! ! A110 A(29,30,32) 117.6457 -DE/DX = 0.0 ! ! A111 A(29,30,46) 103.3535 -DE/DX = 0.0 ! ! A112 A(31,30,32) 115.0162 -DE/DX = 0.0 ! ! A113 A(31,30,46) 98.7596 -DE/DX = 0.0 ! ! A114 A(32,30,46) 103.2977 -DE/DX = 0.0 ! ! A115 A(13,32,20) 92.3753 -DE/DX = 0.0 ! ! A116 A(13,32,30) 98.2211 -DE/DX = 0.0 ! ! A117 A(20,32,30) 112.967 -DE/DX = 0.0 ! ! A118 A(34,33,38) 112.7245 -DE/DX = 0.0 ! ! A119 A(34,33,40) 112.7092 -DE/DX = 0.0 ! ! A120 A(34,33,49) 105.9931 -DE/DX = 0.0 ! ! A121 A(38,33,40) 112.7205 -DE/DX = 0.0 ! ! A122 A(38,33,49) 105.9939 -DE/DX = 0.0 ! ! A123 A(40,33,49) 105.9783 -DE/DX = 0.0 ! ! A124 A(18,34,33) 106.648 -DE/DX = 0.0 ! ! A125 A(18,34,35) 116.5402 -DE/DX = 0.0 ! ! A126 A(18,34,44) 116.5678 -DE/DX = 0.0 ! ! A127 A(33,34,35) 101.4129 -DE/DX = 0.0 ! ! A128 A(33,34,44) 101.4234 -DE/DX = 0.0 ! ! A129 A(35,34,44) 111.635 -DE/DX = 0.0 ! ! A130 A(34,35,36) 111.2886 -DE/DX = 0.0 ! ! A131 A(34,35,57) 121.8088 -DE/DX = 0.0 ! ! A132 A(36,35,57) 118.6581 -DE/DX = 0.0 ! ! A133 A(25,36,35) 117.2105 -DE/DX = 0.0 ! ! A134 A(25,36,37) 119.856 -DE/DX = 0.0 ! ! A135 A(25,36,39) 117.2409 -DE/DX = 0.0 ! ! A136 A(35,36,37) 103.0265 -DE/DX = 0.0 ! ! A137 A(35,36,39) 92.0535 -DE/DX = 0.0 ! ! A138 A(37,36,39) 103.0044 -DE/DX = 0.0 ! ! A139 A(36,37,58) 85.6879 -DE/DX = 0.0 ! ! A140 A(36,37,59) 135.2429 -DE/DX = 0.0 ! ! A141 A(19,38,33) 106.6231 -DE/DX = 0.0 ! ! A142 A(19,38,39) 116.5428 -DE/DX = 0.0 ! ! A143 A(19,38,45) 116.5683 -DE/DX = 0.0 ! ! A144 A(33,38,39) 101.4121 -DE/DX = 0.0 ! ! A145 A(33,38,45) 101.4229 -DE/DX = 0.0 ! ! A146 A(39,38,45) 111.6527 -DE/DX = 0.0 ! ! A147 A(36,39,38) 111.2963 -DE/DX = 0.0 ! ! A148 A(36,39,60) 118.6537 -DE/DX = 0.0 ! ! A149 A(38,39,60) 121.7921 -DE/DX = 0.0 ! ! A150 A(20,40,33) 106.6314 -DE/DX = 0.0 ! ! A151 A(20,40,41) 116.5113 -DE/DX = 0.0 ! ! A152 A(20,40,48) 116.5185 -DE/DX = 0.0 ! ! A153 A(33,40,41) 101.4435 -DE/DX = 0.0 ! ! A154 A(33,40,48) 101.4406 -DE/DX = 0.0 ! ! A155 A(41,40,48) 111.6951 -DE/DX = 0.0 ! ! A156 A(40,41,42) 111.3242 -DE/DX = 0.0 ! ! A157 A(40,41,56) 121.7534 -DE/DX = 0.0 ! ! A158 A(42,41,56) 118.6433 -DE/DX = 0.0 ! ! A159 A(22,42,41) 117.1834 -DE/DX = 0.0 ! ! A160 A(22,42,43) 119.869 -DE/DX = 0.0 ! ! A161 A(22,42,44) 117.2235 -DE/DX = 0.0 ! ! A162 A(41,42,43) 103.0196 -DE/DX = 0.0 ! ! A163 A(41,42,44) 92.0652 -DE/DX = 0.0 ! ! A164 A(43,42,44) 103.0349 -DE/DX = 0.0 ! ! A165 A(42,43,54) 85.671 -DE/DX = 0.0 ! ! A166 A(42,43,55) 135.2278 -DE/DX = 0.0 ! ! A167 A(34,44,42) 111.2818 -DE/DX = 0.0 ! ! A168 A(34,44,53) 121.8351 -DE/DX = 0.0 ! ! A169 A(42,44,53) 118.6409 -DE/DX = 0.0 ! ! A170 A(38,45,46) 111.2748 -DE/DX = 0.0 ! ! A171 A(38,45,61) 121.8246 -DE/DX = 0.0 ! ! A172 A(46,45,61) 118.6508 -DE/DX = 0.0 ! ! A173 A(30,46,45) 117.227 -DE/DX = 0.0 ! ! A174 A(30,46,47) 119.8509 -DE/DX = 0.0 ! ! A175 A(30,46,48) 117.1886 -DE/DX = 0.0 ! ! A176 A(45,46,47) 103.0346 -DE/DX = 0.0 ! ! A177 A(45,46,48) 92.0749 -DE/DX = 0.0 ! ! A178 A(47,46,48) 103.0261 -DE/DX = 0.0 ! ! A179 A(46,47,62) 85.6687 -DE/DX = 0.0 ! ! A180 A(46,47,63) 135.2267 -DE/DX = 0.0 ! ! A181 A(40,48,46) 111.3126 -DE/DX = 0.0 ! ! A182 A(40,48,64) 121.7782 -DE/DX = 0.0 ! ! A183 A(46,48,64) 118.6251 -DE/DX = 0.0 ! ! A184 A(33,49,50) 98.9732 -DE/DX = 0.0 ! ! A185 A(33,49,51) 98.9861 -DE/DX = 0.0 ! ! A186 A(33,49,52) 98.9657 -DE/DX = 0.0 ! ! A187 A(50,49,51) 117.5986 -DE/DX = 0.0 ! ! A188 A(50,49,52) 117.6323 -DE/DX = 0.0 ! ! A189 A(51,49,52) 117.6076 -DE/DX = 0.0 ! ! A190 A(49,50,53) 118.5154 -DE/DX = 0.0 ! ! A191 A(49,50,57) 118.5354 -DE/DX = 0.0 ! ! A192 A(53,50,57) 118.5087 -DE/DX = 0.0 ! ! A193 A(49,51,60) 118.5035 -DE/DX = 0.0 ! ! A194 A(49,51,61) 118.5114 -DE/DX = 0.0 ! ! A195 A(60,51,61) 118.5257 -DE/DX = 0.0 ! ! A196 A(49,52,56) 118.5061 -DE/DX = 0.0 ! ! A197 A(49,52,64) 118.5252 -DE/DX = 0.0 ! ! A198 A(56,52,64) 118.5263 -DE/DX = 0.0 ! ! A199 A(44,53,50) 89.2644 -DE/DX = 0.0 ! ! A200 A(44,53,54) 93.5361 -DE/DX = 0.0 ! ! A201 A(50,53,54) 118.6242 -DE/DX = 0.0 ! ! A202 A(43,54,53) 100.5607 -DE/DX = 0.0 ! ! A203 A(43,54,56) 100.562 -DE/DX = 0.0 ! ! A204 A(53,54,55) 118.4762 -DE/DX = 0.0 ! ! A205 A(53,54,56) 117.7667 -DE/DX = 0.0 ! ! A206 A(55,54,56) 118.5082 -DE/DX = 0.0 ! ! A207 A(41,56,52) 89.3091 -DE/DX = 0.0 ! ! A208 A(41,56,54) 93.5406 -DE/DX = 0.0 ! ! A209 A(52,56,54) 118.6276 -DE/DX = 0.0 ! ! A210 A(35,57,50) 89.2819 -DE/DX = 0.0 ! ! A211 A(35,57,58) 93.5367 -DE/DX = 0.0 ! ! A212 A(50,57,58) 118.6222 -DE/DX = 0.0 ! ! A213 A(37,58,57) 100.5724 -DE/DX = 0.0 ! ! A214 A(37,58,60) 100.5512 -DE/DX = 0.0 ! ! A215 A(57,58,59) 118.4713 -DE/DX = 0.0 ! ! A216 A(57,58,60) 117.7403 -DE/DX = 0.0 ! ! A217 A(59,58,60) 118.534 -DE/DX = 0.0 ! ! A218 A(39,60,51) 89.3117 -DE/DX = 0.0 ! ! A219 A(39,60,58) 93.5442 -DE/DX = 0.0 ! ! A220 A(51,60,58) 118.648 -DE/DX = 0.0 ! ! A221 A(45,61,51) 89.2851 -DE/DX = 0.0 ! ! A222 A(45,61,62) 93.5284 -DE/DX = 0.0 ! ! A223 A(51,61,62) 118.648 -DE/DX = 0.0 ! ! A224 A(47,62,61) 100.5808 -DE/DX = 0.0 ! ! A225 A(47,62,64) 100.559 -DE/DX = 0.0 ! ! A226 A(61,62,63) 118.528 -DE/DX = 0.0 ! ! A227 A(61,62,64) 117.7431 -DE/DX = 0.0 ! ! A228 A(63,62,64) 118.4831 -DE/DX = 0.0 ! ! A229 A(48,64,52) 89.2902 -DE/DX = 0.0 ! ! A230 A(48,64,62) 93.5543 -DE/DX = 0.0 ! ! A231 A(52,64,62) 118.6311 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) 171.1674 -DE/DX = 0.0 ! ! D2 D(3,1,2,16) 59.7416 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -59.7781 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) -171.2038 -DE/DX = 0.0 ! ! D5 D(17,1,2,12) 55.6867 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -55.739 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -171.1928 -DE/DX = 0.0 ! ! D8 D(2,1,3,13) -59.7577 -DE/DX = 0.0 ! ! D9 D(4,1,3,11) 59.779 -DE/DX = 0.0 ! ! D10 D(4,1,3,13) 171.2141 -DE/DX = 0.0 ! ! D11 D(17,1,3,11) -55.6971 -DE/DX = 0.0 ! ! D12 D(17,1,3,13) 55.738 -DE/DX = 0.0 ! ! D13 D(2,1,4,5) 59.7939 -DE/DX = 0.0 ! ! D14 D(2,1,4,8) 171.2058 -DE/DX = 0.0 ! ! D15 D(3,1,4,5) -171.1474 -DE/DX = 0.0 ! ! D16 D(3,1,4,8) -59.7356 -DE/DX = 0.0 ! ! D17 D(17,1,4,5) -55.6786 -DE/DX = 0.0 ! ! D18 D(17,1,4,8) 55.7332 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) -119.9775 -DE/DX = 0.0 ! ! D20 D(2,1,17,19) 0.0182 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) 120.0151 -DE/DX = 0.0 ! ! D22 D(3,1,17,18) 119.9967 -DE/DX = 0.0 ! ! D23 D(3,1,17,19) -120.0076 -DE/DX = 0.0 ! ! D24 D(3,1,17,20) -0.0107 -DE/DX = 0.0 ! ! D25 D(4,1,17,18) -0.0136 -DE/DX = 0.0 ! ! D26 D(4,1,17,19) 119.9821 -DE/DX = 0.0 ! ! D27 D(4,1,17,20) -120.0211 -DE/DX = 0.0 ! ! D28 D(1,2,12,6) 77.3253 -DE/DX = 0.0 ! ! D29 D(1,2,12,28) -81.7005 -DE/DX = 0.0 ! ! D30 D(16,2,12,6) 178.221 -DE/DX = 0.0 ! ! D31 D(16,2,12,28) 19.1952 -DE/DX = 0.0 ! ! D32 D(1,2,16,14) -77.2768 -DE/DX = 0.0 ! ! D33 D(1,2,16,29) 81.7331 -DE/DX = 0.0 ! ! D34 D(12,2,16,14) -178.1757 -DE/DX = 0.0 ! ! D35 D(12,2,16,29) -19.1658 -DE/DX = 0.0 ! ! D36 D(1,3,11,9) -77.3254 -DE/DX = 0.0 ! ! D37 D(1,3,11,21) 81.7598 -DE/DX = 0.0 ! ! D38 D(13,3,11,9) -178.2146 -DE/DX = 0.0 ! ! D39 D(13,3,11,21) -19.1294 -DE/DX = 0.0 ! ! D40 D(1,3,13,14) 77.3089 -DE/DX = 0.0 ! ! D41 D(1,3,13,32) -81.7536 -DE/DX = 0.0 ! ! D42 D(11,3,13,14) 178.2043 -DE/DX = 0.0 ! ! D43 D(11,3,13,32) 19.1419 -DE/DX = 0.0 ! ! D44 D(1,4,5,6) -77.3243 -DE/DX = 0.0 ! ! D45 D(1,4,5,24) 81.7374 -DE/DX = 0.0 ! ! D46 D(8,4,5,6) -178.2048 -DE/DX = 0.0 ! ! D47 D(8,4,5,24) -19.1431 -DE/DX = 0.0 ! ! D48 D(1,4,8,9) 77.2693 -DE/DX = 0.0 ! ! D49 D(1,4,8,27) -81.7468 -DE/DX = 0.0 ! ! D50 D(5,4,8,9) 178.1688 -DE/DX = 0.0 ! ! D51 D(5,4,8,27) 19.1527 -DE/DX = 0.0 ! ! D52 D(4,5,6,7) 178.3621 -DE/DX = 0.0 ! ! D53 D(4,5,6,12) 82.4534 -DE/DX = 0.0 ! ! D54 D(24,5,6,7) 17.7391 -DE/DX = 0.0 ! ! D55 D(24,5,6,12) -78.1696 -DE/DX = 0.0 ! ! D56 D(4,5,24,18) -21.4021 -DE/DX = 0.0 ! ! D57 D(4,5,24,25) -134.9788 -DE/DX = 0.0 ! ! D58 D(6,5,24,18) 136.4957 -DE/DX = 0.0 ! ! D59 D(6,5,24,25) 22.9189 -DE/DX = 0.0 ! ! D60 D(5,6,7,25) -42.3669 -DE/DX = 0.0 ! ! D61 D(5,6,7,26) -42.1443 -DE/DX = 0.0 ! ! D62 D(12,6,7,25) 42.4713 -DE/DX = 0.0 ! ! D63 D(12,6,7,26) 42.6939 -DE/DX = 0.0 ! ! D64 D(5,6,12,2) -82.4641 -DE/DX = 0.0 ! ! D65 D(5,6,12,28) 78.1288 -DE/DX = 0.0 ! ! D66 D(7,6,12,2) -178.4126 -DE/DX = 0.0 ! ! D67 D(7,6,12,28) -17.8197 -DE/DX = 0.0 ! ! D68 D(6,7,25,24) 58.9337 -DE/DX = 0.0 ! ! D69 D(6,7,25,28) -59.0145 -DE/DX = 0.0 ! ! D70 D(6,7,25,36) -179.9273 -DE/DX = 0.0 ! ! D71 D(4,8,9,10) -178.3803 -DE/DX = 0.0 ! ! D72 D(4,8,9,11) -82.4684 -DE/DX = 0.0 ! ! D73 D(27,8,9,10) -17.7999 -DE/DX = 0.0 ! ! D74 D(27,8,9,11) 78.1121 -DE/DX = 0.0 ! ! D75 D(4,8,27,18) 21.3793 -DE/DX = 0.0 ! ! D76 D(4,8,27,22) 134.9835 -DE/DX = 0.0 ! ! D77 D(9,8,27,18) -136.4872 -DE/DX = 0.0 ! ! D78 D(9,8,27,22) -22.883 -DE/DX = 0.0 ! ! D79 D(8,9,10,22) 42.4304 -DE/DX = 0.0 ! ! D80 D(8,9,10,23) 42.3482 -DE/DX = 0.0 ! ! D81 D(11,9,10,22) -42.4106 -DE/DX = 0.0 ! ! D82 D(11,9,10,23) -42.4929 -DE/DX = 0.0 ! ! D83 D(8,9,11,3) 82.462 -DE/DX = 0.0 ! ! D84 D(8,9,11,21) -78.1785 -DE/DX = 0.0 ! ! D85 D(10,9,11,3) 178.3999 -DE/DX = 0.0 ! ! D86 D(10,9,11,21) 17.7594 -DE/DX = 0.0 ! ! D87 D(9,10,22,21) 58.9856 -DE/DX = 0.0 ! ! D88 D(9,10,22,27) -58.9604 -DE/DX = 0.0 ! ! D89 D(9,10,22,42) 179.9466 -DE/DX = 0.0 ! ! D90 D(3,11,21,20) -21.399 -DE/DX = 0.0 ! ! D91 D(3,11,21,22) -134.9918 -DE/DX = 0.0 ! ! D92 D(9,11,21,20) 136.5198 -DE/DX = 0.0 ! ! D93 D(9,11,21,22) 22.927 -DE/DX = 0.0 ! ! D94 D(2,12,28,19) 21.3555 -DE/DX = 0.0 ! ! D95 D(2,12,28,25) 134.9691 -DE/DX = 0.0 ! ! D96 D(6,12,28,19) -136.5134 -DE/DX = 0.0 ! ! D97 D(6,12,28,25) -22.8998 -DE/DX = 0.0 ! ! D98 D(3,13,14,15) -178.3887 -DE/DX = 0.0 ! ! D99 D(3,13,14,16) -82.4748 -DE/DX = 0.0 ! ! D100 D(32,13,14,15) -17.7799 -DE/DX = 0.0 ! ! D101 D(32,13,14,16) 78.134 -DE/DX = 0.0 ! ! D102 D(3,13,32,20) 21.3745 -DE/DX = 0.0 ! ! D103 D(3,13,32,30) 134.9893 -DE/DX = 0.0 ! ! D104 D(14,13,32,20) -136.52 -DE/DX = 0.0 ! ! D105 D(14,13,32,30) -22.9053 -DE/DX = 0.0 ! ! D106 D(13,14,15,30) 42.4047 -DE/DX = 0.0 ! ! D107 D(13,14,15,31) 42.3622 -DE/DX = 0.0 ! ! D108 D(16,14,15,30) -42.4323 -DE/DX = 0.0 ! ! D109 D(16,14,15,31) -42.4748 -DE/DX = 0.0 ! ! D110 D(13,14,16,2) 82.463 -DE/DX = 0.0 ! ! D111 D(13,14,16,29) -78.0986 -DE/DX = 0.0 ! ! D112 D(15,14,16,2) 178.3784 -DE/DX = 0.0 ! ! D113 D(15,14,16,29) 17.8168 -DE/DX = 0.0 ! ! D114 D(14,15,30,29) 58.9776 -DE/DX = 0.0 ! ! D115 D(14,15,30,32) -58.9715 -DE/DX = 0.0 ! ! D116 D(14,15,30,46) -179.951 -DE/DX = 0.0 ! ! D117 D(2,16,29,19) -21.3899 -DE/DX = 0.0 ! ! D118 D(2,16,29,30) -134.9686 -DE/DX = 0.0 ! ! D119 D(14,16,29,19) 136.4572 -DE/DX = 0.0 ! ! D120 D(14,16,29,30) 22.8785 -DE/DX = 0.0 ! ! D121 D(1,17,18,24) 69.6154 -DE/DX = 0.0 ! ! D122 D(1,17,18,27) -69.5976 -DE/DX = 0.0 ! ! D123 D(1,17,18,34) -179.9864 -DE/DX = 0.0 ! ! D124 D(19,17,18,24) -43.8897 -DE/DX = 0.0 ! ! D125 D(19,17,18,27) 176.8974 -DE/DX = 0.0 ! ! D126 D(19,17,18,34) 66.5085 -DE/DX = 0.0 ! ! D127 D(20,17,18,24) -176.8653 -DE/DX = 0.0 ! ! D128 D(20,17,18,27) 43.9217 -DE/DX = 0.0 ! ! D129 D(20,17,18,34) -66.4671 -DE/DX = 0.0 ! ! D130 D(1,17,19,28) -69.6322 -DE/DX = 0.0 ! ! D131 D(1,17,19,29) 69.5702 -DE/DX = 0.0 ! ! D132 D(1,17,19,38) 179.9773 -DE/DX = 0.0 ! ! D133 D(18,17,19,28) 43.8766 -DE/DX = 0.0 ! ! D134 D(18,17,19,29) -176.921 -DE/DX = 0.0 ! ! D135 D(18,17,19,38) -66.5139 -DE/DX = 0.0 ! ! D136 D(20,17,19,28) 176.8556 -DE/DX = 0.0 ! ! D137 D(20,17,19,29) -43.9421 -DE/DX = 0.0 ! ! D138 D(20,17,19,38) 66.465 -DE/DX = 0.0 ! ! D139 D(1,17,20,21) 69.6316 -DE/DX = 0.0 ! ! D140 D(1,17,20,32) -69.6096 -DE/DX = 0.0 ! ! D141 D(1,17,20,40) -179.985 -DE/DX = 0.0 ! ! D142 D(18,17,20,21) -43.886 -DE/DX = 0.0 ! ! D143 D(18,17,20,32) 176.8728 -DE/DX = 0.0 ! ! D144 D(18,17,20,40) 66.4975 -DE/DX = 0.0 ! ! D145 D(19,17,20,21) -176.8617 -DE/DX = 0.0 ! ! D146 D(19,17,20,32) 43.8971 -DE/DX = 0.0 ! ! D147 D(19,17,20,40) -66.4782 -DE/DX = 0.0 ! ! D148 D(17,18,24,5) -56.8997 -DE/DX = 0.0 ! ! D149 D(17,18,24,25) 43.0583 -DE/DX = 0.0 ! ! D150 D(27,18,24,5) 82.6874 -DE/DX = 0.0 ! ! D151 D(27,18,24,25) -177.3546 -DE/DX = 0.0 ! ! D152 D(34,18,24,5) -168.68 -DE/DX = 0.0 ! ! D153 D(34,18,24,25) -68.722 -DE/DX = 0.0 ! ! D154 D(17,18,27,8) 56.9131 -DE/DX = 0.0 ! ! D155 D(17,18,27,22) -43.105 -DE/DX = 0.0 ! ! D156 D(24,18,27,8) -82.6909 -DE/DX = 0.0 ! ! D157 D(24,18,27,22) 177.2911 -DE/DX = 0.0 ! ! D158 D(34,18,27,8) 168.681 -DE/DX = 0.0 ! ! D159 D(34,18,27,22) 68.6629 -DE/DX = 0.0 ! ! D160 D(17,18,34,33) -0.0175 -DE/DX = 0.0 ! ! D161 D(17,18,34,35) -112.3645 -DE/DX = 0.0 ! ! D162 D(17,18,34,44) 112.357 -DE/DX = 0.0 ! ! D163 D(24,18,34,33) 120.6297 -DE/DX = 0.0 ! ! D164 D(24,18,34,35) 8.2827 -DE/DX = 0.0 ! ! D165 D(24,18,34,44) -126.9958 -DE/DX = 0.0 ! ! D166 D(27,18,34,33) -120.6229 -DE/DX = 0.0 ! ! D167 D(27,18,34,35) 127.0301 -DE/DX = 0.0 ! ! D168 D(27,18,34,44) -8.2484 -DE/DX = 0.0 ! ! D169 D(17,19,28,12) 56.9372 -DE/DX = 0.0 ! ! D170 D(17,19,28,25) -43.0606 -DE/DX = 0.0 ! ! D171 D(29,19,28,12) -82.6496 -DE/DX = 0.0 ! ! D172 D(29,19,28,25) 177.3526 -DE/DX = 0.0 ! ! D173 D(38,19,28,12) 168.7369 -DE/DX = 0.0 ! ! D174 D(38,19,28,25) 68.7391 -DE/DX = 0.0 ! ! D175 D(17,19,29,16) -56.8919 -DE/DX = 0.0 ! ! D176 D(17,19,29,30) 43.1064 -DE/DX = 0.0 ! ! D177 D(28,19,29,16) 82.6881 -DE/DX = 0.0 ! ! D178 D(28,19,29,30) -177.3136 -DE/DX = 0.0 ! ! D179 D(38,19,29,16) -168.7031 -DE/DX = 0.0 ! ! D180 D(38,19,29,30) -68.7048 -DE/DX = 0.0 ! ! D181 D(17,19,38,33) 0.0076 -DE/DX = 0.0 ! ! D182 D(17,19,38,39) 112.3384 -DE/DX = 0.0 ! ! D183 D(17,19,38,45) -112.35 -DE/DX = 0.0 ! ! D184 D(28,19,38,33) -120.612 -DE/DX = 0.0 ! ! D185 D(28,19,38,39) -8.2812 -DE/DX = 0.0 ! ! D186 D(28,19,38,45) 127.0304 -DE/DX = 0.0 ! ! D187 D(29,19,38,33) 120.6483 -DE/DX = 0.0 ! ! D188 D(29,19,38,39) -127.0209 -DE/DX = 0.0 ! ! D189 D(29,19,38,45) 8.2907 -DE/DX = 0.0 ! ! D190 D(17,20,21,11) -56.9115 -DE/DX = 0.0 ! ! D191 D(17,20,21,22) 43.0289 -DE/DX = 0.0 ! ! D192 D(32,20,21,11) 82.6924 -DE/DX = 0.0 ! ! D193 D(32,20,21,22) -177.3673 -DE/DX = 0.0 ! ! D194 D(40,20,21,11) -168.7203 -DE/DX = 0.0 ! ! D195 D(40,20,21,22) -68.7799 -DE/DX = 0.0 ! ! D196 D(17,20,32,13) 56.9174 -DE/DX = 0.0 ! ! D197 D(17,20,32,30) -43.0459 -DE/DX = 0.0 ! ! D198 D(21,20,32,13) -82.6958 -DE/DX = 0.0 ! ! D199 D(21,20,32,30) 177.3408 -DE/DX = 0.0 ! ! D200 D(40,20,32,13) 168.7178 -DE/DX = 0.0 ! ! D201 D(40,20,32,30) 68.7545 -DE/DX = 0.0 ! ! D202 D(17,20,40,33) 0.0002 -DE/DX = 0.0 ! ! D203 D(17,20,40,41) -112.3583 -DE/DX = 0.0 ! ! D204 D(17,20,40,48) 112.359 -DE/DX = 0.0 ! ! D205 D(21,20,40,33) 120.6339 -DE/DX = 0.0 ! ! D206 D(21,20,40,41) 8.2754 -DE/DX = 0.0 ! ! D207 D(21,20,40,48) -127.0073 -DE/DX = 0.0 ! ! D208 D(32,20,40,33) -120.6091 -DE/DX = 0.0 ! ! D209 D(32,20,40,41) 127.0324 -DE/DX = 0.0 ! ! D210 D(32,20,40,48) -8.2504 -DE/DX = 0.0 ! ! D211 D(11,21,22,10) -42.6778 -DE/DX = 0.0 ! ! D212 D(11,21,22,23) -87.8112 -DE/DX = 0.0 ! ! D213 D(11,21,22,27) 52.6761 -DE/DX = 0.0 ! ! D214 D(11,21,22,42) 165.7374 -DE/DX = 0.0 ! ! D215 D(20,21,22,10) -138.7593 -DE/DX = 0.0 ! ! D216 D(20,21,22,23) 176.1073 -DE/DX = 0.0 ! ! D217 D(20,21,22,27) -43.4054 -DE/DX = 0.0 ! ! D218 D(20,21,22,42) 69.6559 -DE/DX = 0.0 ! ! D219 D(10,22,27,8) 42.6574 -DE/DX = 0.0 ! ! D220 D(10,22,27,18) 138.8078 -DE/DX = 0.0 ! ! D221 D(21,22,27,8) -52.7015 -DE/DX = 0.0 ! ! D222 D(21,22,27,18) 43.449 -DE/DX = 0.0 ! ! D223 D(23,22,27,8) 87.8072 -DE/DX = 0.0 ! ! D224 D(23,22,27,18) -176.0424 -DE/DX = 0.0 ! ! D225 D(42,22,27,8) -165.7238 -DE/DX = 0.0 ! ! D226 D(42,22,27,18) -69.5734 -DE/DX = 0.0 ! ! D227 D(10,22,42,41) -125.9136 -DE/DX = 0.0 ! ! D228 D(10,22,42,43) 0.0304 -DE/DX = 0.0 ! ! D229 D(10,22,42,44) 126.0416 -DE/DX = 0.0 ! ! D230 D(21,22,42,41) -7.5206 -DE/DX = 0.0 ! ! D231 D(21,22,42,43) 118.4233 -DE/DX = 0.0 ! ! D232 D(21,22,42,44) -115.5654 -DE/DX = 0.0 ! ! D233 D(23,22,42,41) -125.9902 -DE/DX = 0.0 ! ! D234 D(23,22,42,43) -0.0462 -DE/DX = 0.0 ! ! D235 D(23,22,42,44) 125.9651 -DE/DX = 0.0 ! ! D236 D(27,22,42,41) 115.5784 -DE/DX = 0.0 ! ! D237 D(27,22,42,43) -118.4777 -DE/DX = 0.0 ! ! D238 D(27,22,42,44) 7.5336 -DE/DX = 0.0 ! ! D239 D(5,24,25,7) -42.658 -DE/DX = 0.0 ! ! D240 D(5,24,25,26) -87.8352 -DE/DX = 0.0 ! ! D241 D(5,24,25,28) 52.6768 -DE/DX = 0.0 ! ! D242 D(5,24,25,36) 165.6966 -DE/DX = 0.0 ! ! D243 D(18,24,25,7) -138.7544 -DE/DX = 0.0 ! ! D244 D(18,24,25,26) 176.0684 -DE/DX = 0.0 ! ! D245 D(18,24,25,28) -43.4196 -DE/DX = 0.0 ! ! D246 D(18,24,25,36) 69.6002 -DE/DX = 0.0 ! ! D247 D(7,25,28,12) 42.6822 -DE/DX = 0.0 ! ! D248 D(7,25,28,19) 138.8126 -DE/DX = 0.0 ! ! D249 D(24,25,28,12) -52.6964 -DE/DX = 0.0 ! ! D250 D(24,25,28,19) 43.434 -DE/DX = 0.0 ! ! D251 D(26,25,28,12) 87.787 -DE/DX = 0.0 ! ! D252 D(26,25,28,19) -176.0825 -DE/DX = 0.0 ! ! D253 D(36,25,28,12) -165.7404 -DE/DX = 0.0 ! ! D254 D(36,25,28,19) -69.61 -DE/DX = 0.0 ! ! D255 D(7,25,36,35) -126.0875 -DE/DX = 0.0 ! ! D256 D(7,25,36,37) -0.117 -DE/DX = 0.0 ! ! D257 D(7,25,36,39) 125.8518 -DE/DX = 0.0 ! ! D258 D(24,25,36,35) -7.5159 -DE/DX = 0.0 ! ! D259 D(24,25,36,37) 118.4546 -DE/DX = 0.0 ! ! D260 D(24,25,36,39) -115.5766 -DE/DX = 0.0 ! ! D261 D(26,25,36,35) -125.9346 -DE/DX = 0.0 ! ! D262 D(26,25,36,37) 0.0359 -DE/DX = 0.0 ! ! D263 D(26,25,36,39) 126.0047 -DE/DX = 0.0 ! ! D264 D(28,25,36,35) 115.5805 -DE/DX = 0.0 ! ! D265 D(28,25,36,37) -118.449 -DE/DX = 0.0 ! ! D266 D(28,25,36,39) 7.5198 -DE/DX = 0.0 ! ! D267 D(16,29,30,15) -42.6491 -DE/DX = 0.0 ! ! D268 D(16,29,30,31) -87.7742 -DE/DX = 0.0 ! ! D269 D(16,29,30,32) 52.719 -DE/DX = 0.0 ! ! D270 D(16,29,30,46) 165.7488 -DE/DX = 0.0 ! ! D271 D(19,29,30,15) -138.8054 -DE/DX = 0.0 ! ! D272 D(19,29,30,31) 176.0695 -DE/DX = 0.0 ! ! D273 D(19,29,30,32) -43.4372 -DE/DX = 0.0 ! ! D274 D(19,29,30,46) 69.5925 -DE/DX = 0.0 ! ! D275 D(15,30,32,13) 42.6564 -DE/DX = 0.0 ! ! D276 D(15,30,32,20) 138.7821 -DE/DX = 0.0 ! ! D277 D(29,30,32,13) -52.7034 -DE/DX = 0.0 ! ! D278 D(29,30,32,20) 43.4223 -DE/DX = 0.0 ! ! D279 D(31,30,32,13) 87.7978 -DE/DX = 0.0 ! ! D280 D(31,30,32,20) -176.0765 -DE/DX = 0.0 ! ! D281 D(46,30,32,13) -165.7643 -DE/DX = 0.0 ! ! D282 D(46,30,32,20) -69.6385 -DE/DX = 0.0 ! ! D283 D(15,30,46,45) -126.0162 -DE/DX = 0.0 ! ! D284 D(15,30,46,47) -0.0206 -DE/DX = 0.0 ! ! D285 D(15,30,46,48) 125.92 -DE/DX = 0.0 ! ! D286 D(29,30,46,45) -7.5294 -DE/DX = 0.0 ! ! D287 D(29,30,46,47) 118.4662 -DE/DX = 0.0 ! ! D288 D(29,30,46,48) -115.5932 -DE/DX = 0.0 ! ! D289 D(31,30,46,45) -125.9977 -DE/DX = 0.0 ! ! D290 D(31,30,46,47) -0.0021 -DE/DX = 0.0 ! ! D291 D(31,30,46,48) 125.9385 -DE/DX = 0.0 ! ! D292 D(32,30,46,45) 115.5732 -DE/DX = 0.0 ! ! D293 D(32,30,46,47) -118.4313 -DE/DX = 0.0 ! ! D294 D(32,30,46,48) 7.5094 -DE/DX = 0.0 ! ! D295 D(38,33,34,18) -64.484 -DE/DX = 0.0 ! ! D296 D(38,33,34,35) 57.9377 -DE/DX = 0.0 ! ! D297 D(38,33,34,44) 173.0581 -DE/DX = 0.0 ! ! D298 D(40,33,34,18) 64.5073 -DE/DX = 0.0 ! ! D299 D(40,33,34,35) -173.071 -DE/DX = 0.0 ! ! D300 D(40,33,34,44) -57.9506 -DE/DX = 0.0 ! ! D301 D(49,33,34,18) 179.9983 -DE/DX = 0.0 ! ! D302 D(49,33,34,35) -57.58 -DE/DX = 0.0 ! ! D303 D(49,33,34,44) 57.5404 -DE/DX = 0.0 ! ! D304 D(34,33,38,19) 64.4838 -DE/DX = 0.0 ! ! D305 D(34,33,38,39) -57.9297 -DE/DX = 0.0 ! ! D306 D(34,33,38,45) -173.0686 -DE/DX = 0.0 ! ! D307 D(40,33,38,19) -64.5017 -DE/DX = 0.0 ! ! D308 D(40,33,38,39) 173.0848 -DE/DX = 0.0 ! ! D309 D(40,33,38,45) 57.9459 -DE/DX = 0.0 ! ! D310 D(49,33,38,19) 180.0011 -DE/DX = 0.0 ! ! D311 D(49,33,38,39) 57.5875 -DE/DX = 0.0 ! ! D312 D(49,33,38,45) -57.5514 -DE/DX = 0.0 ! ! D313 D(34,33,40,20) -64.4935 -DE/DX = 0.0 ! ! D314 D(34,33,40,41) 57.9032 -DE/DX = 0.0 ! ! D315 D(34,33,40,48) 173.1031 -DE/DX = 0.0 ! ! D316 D(38,33,40,20) 64.4999 -DE/DX = 0.0 ! ! D317 D(38,33,40,41) -173.1034 -DE/DX = 0.0 ! ! D318 D(38,33,40,48) -57.9035 -DE/DX = 0.0 ! ! D319 D(49,33,40,20) -179.9934 -DE/DX = 0.0 ! ! D320 D(49,33,40,41) -57.5967 -DE/DX = 0.0 ! ! D321 D(49,33,40,48) 57.6032 -DE/DX = 0.0 ! ! D322 D(34,33,49,50) 0.0158 -DE/DX = 0.0 ! ! D323 D(34,33,49,51) 120.0034 -DE/DX = 0.0 ! ! D324 D(34,33,49,52) -120.0015 -DE/DX = 0.0 ! ! D325 D(38,33,49,50) -119.9967 -DE/DX = 0.0 ! ! D326 D(38,33,49,51) -0.009 -DE/DX = 0.0 ! ! D327 D(38,33,49,52) 119.986 -DE/DX = 0.0 ! ! D328 D(40,33,49,50) 120.0029 -DE/DX = 0.0 ! ! D329 D(40,33,49,51) -120.0095 -DE/DX = 0.0 ! ! D330 D(40,33,49,52) -0.0145 -DE/DX = 0.0 ! ! D331 D(18,34,35,36) 43.9466 -DE/DX = 0.0 ! ! D332 D(18,34,35,57) -168.129 -DE/DX = 0.0 ! ! D333 D(33,34,35,36) -71.3638 -DE/DX = 0.0 ! ! D334 D(33,34,35,57) 76.5606 -DE/DX = 0.0 ! ! D335 D(44,34,35,36) -178.6674 -DE/DX = 0.0 ! ! D336 D(44,34,35,57) -30.743 -DE/DX = 0.0 ! ! D337 D(18,34,44,42) -43.9377 -DE/DX = 0.0 ! ! D338 D(18,34,44,53) 168.1408 -DE/DX = 0.0 ! ! D339 D(33,34,44,42) 71.3922 -DE/DX = 0.0 ! ! D340 D(33,34,44,53) -76.5293 -DE/DX = 0.0 ! ! D341 D(35,34,44,42) 178.689 -DE/DX = 0.0 ! ! D342 D(35,34,44,53) 30.7676 -DE/DX = 0.0 ! ! D343 D(34,35,36,25) -44.5365 -DE/DX = 0.0 ! ! D344 D(34,35,36,37) -178.4452 -DE/DX = 0.0 ! ! D345 D(34,35,36,39) 77.7029 -DE/DX = 0.0 ! ! D346 D(57,35,36,25) 166.4131 -DE/DX = 0.0 ! ! D347 D(57,35,36,37) 32.5044 -DE/DX = 0.0 ! ! D348 D(57,35,36,39) -71.3475 -DE/DX = 0.0 ! ! D349 D(34,35,57,50) -14.0544 -DE/DX = 0.0 ! ! D350 D(34,35,57,58) -132.6882 -DE/DX = 0.0 ! ! D351 D(36,35,57,50) 131.6212 -DE/DX = 0.0 ! ! D352 D(36,35,57,58) 12.9873 -DE/DX = 0.0 ! ! D353 D(25,36,37,58) -179.9706 -DE/DX = 0.0 ! ! D354 D(25,36,37,59) -179.8993 -DE/DX = 0.0 ! ! D355 D(35,36,37,58) -47.597 -DE/DX = 0.0 ! ! D356 D(35,36,37,59) -47.5257 -DE/DX = 0.0 ! ! D357 D(39,36,37,58) 47.6344 -DE/DX = 0.0 ! ! D358 D(39,36,37,59) 47.7057 -DE/DX = 0.0 ! ! D359 D(25,36,39,38) 44.5144 -DE/DX = 0.0 ! ! D360 D(25,36,39,60) -166.4631 -DE/DX = 0.0 ! ! D361 D(35,36,39,38) -77.7003 -DE/DX = 0.0 ! ! D362 D(35,36,39,60) 71.3222 -DE/DX = 0.0 ! ! D363 D(37,36,39,38) 178.4271 -DE/DX = 0.0 ! ! D364 D(37,36,39,60) -32.5504 -DE/DX = 0.0 ! ! D365 D(36,37,58,57) 60.5346 -DE/DX = 0.0 ! ! D366 D(36,37,58,60) -60.5572 -DE/DX = 0.0 ! ! D367 D(19,38,39,36) -43.9244 -DE/DX = 0.0 ! ! D368 D(19,38,39,60) 168.1754 -DE/DX = 0.0 ! ! D369 D(33,38,39,36) 71.3565 -DE/DX = 0.0 ! ! D370 D(33,38,39,60) -76.5437 -DE/DX = 0.0 ! ! D371 D(45,38,39,36) 178.6651 -DE/DX = 0.0 ! ! D372 D(45,38,39,60) 30.7649 -DE/DX = 0.0 ! ! D373 D(19,38,45,46) 43.917 -DE/DX = 0.0 ! ! D374 D(19,38,45,61) -168.1715 -DE/DX = 0.0 ! ! D375 D(33,38,45,46) -71.3827 -DE/DX = 0.0 ! ! D376 D(33,38,45,61) 76.5288 -DE/DX = 0.0 ! ! D377 D(39,38,45,46) -178.6843 -DE/DX = 0.0 ! ! D378 D(39,38,45,61) -30.7728 -DE/DX = 0.0 ! ! D379 D(36,39,60,51) -131.6236 -DE/DX = 0.0 ! ! D380 D(36,39,60,58) -12.962 -DE/DX = 0.0 ! ! D381 D(38,39,60,51) 14.0293 -DE/DX = 0.0 ! ! D382 D(38,39,60,58) 132.6909 -DE/DX = 0.0 ! ! D383 D(20,40,41,42) 43.9901 -DE/DX = 0.0 ! ! D384 D(20,40,41,56) -168.1483 -DE/DX = 0.0 ! ! D385 D(33,40,41,42) -71.3068 -DE/DX = 0.0 ! ! D386 D(33,40,41,56) 76.5548 -DE/DX = 0.0 ! ! D387 D(48,40,41,42) -178.6647 -DE/DX = 0.0 ! ! D388 D(48,40,41,56) -30.803 -DE/DX = 0.0 ! ! D389 D(20,40,48,46) -43.9995 -DE/DX = 0.0 ! ! D390 D(20,40,48,64) 168.1547 -DE/DX = 0.0 ! ! D391 D(33,40,48,46) 71.2989 -DE/DX = 0.0 ! ! D392 D(33,40,48,64) -76.5469 -DE/DX = 0.0 ! ! D393 D(41,40,48,46) 178.6586 -DE/DX = 0.0 ! ! D394 D(41,40,48,64) 30.8128 -DE/DX = 0.0 ! ! D395 D(40,41,42,22) -44.5692 -DE/DX = 0.0 ! ! D396 D(40,41,42,43) -178.4672 -DE/DX = 0.0 ! ! D397 D(40,41,42,44) 77.6472 -DE/DX = 0.0 ! ! D398 D(56,41,42,22) 166.4562 -DE/DX = 0.0 ! ! D399 D(56,41,42,43) 32.5582 -DE/DX = 0.0 ! ! D400 D(56,41,42,44) -71.3275 -DE/DX = 0.0 ! ! D401 D(40,41,56,52) -14.0211 -DE/DX = 0.0 ! ! D402 D(40,41,56,54) -132.6621 -DE/DX = 0.0 ! ! D403 D(42,41,56,52) 131.6011 -DE/DX = 0.0 ! ! D404 D(42,41,56,54) 12.9601 -DE/DX = 0.0 ! ! D405 D(22,42,43,54) -179.9771 -DE/DX = 0.0 ! ! D406 D(22,42,43,55) 180.0003 -DE/DX = 0.0 ! ! D407 D(41,42,43,54) -47.6381 -DE/DX = 0.0 ! ! D408 D(41,42,43,55) -47.6607 -DE/DX = 0.0 ! ! D409 D(44,42,43,54) 47.6116 -DE/DX = 0.0 ! ! D410 D(44,42,43,55) 47.589 -DE/DX = 0.0 ! ! D411 D(22,42,44,34) 44.4939 -DE/DX = 0.0 ! ! D412 D(22,42,44,53) -166.443 -DE/DX = 0.0 ! ! D413 D(41,42,44,34) -77.6897 -DE/DX = 0.0 ! ! D414 D(41,42,44,53) 71.3734 -DE/DX = 0.0 ! ! D415 D(43,42,44,34) 178.4391 -DE/DX = 0.0 ! ! D416 D(43,42,44,53) -32.4979 -DE/DX = 0.0 ! ! D417 D(42,43,54,53) -60.5609 -DE/DX = 0.0 ! ! D418 D(42,43,54,56) 60.5589 -DE/DX = 0.0 ! ! D419 D(34,44,53,50) 14.0254 -DE/DX = 0.0 ! ! D420 D(34,44,53,54) 132.6601 -DE/DX = 0.0 ! ! D421 D(42,44,53,50) -131.6516 -DE/DX = 0.0 ! ! D422 D(42,44,53,54) -13.0169 -DE/DX = 0.0 ! ! D423 D(38,45,46,30) -44.5023 -DE/DX = 0.0 ! ! D424 D(38,45,46,47) -178.4249 -DE/DX = 0.0 ! ! D425 D(38,45,46,48) 77.6948 -DE/DX = 0.0 ! ! D426 D(61,45,46,30) 166.4514 -DE/DX = 0.0 ! ! D427 D(61,45,46,47) 32.5288 -DE/DX = 0.0 ! ! D428 D(61,45,46,48) -71.3515 -DE/DX = 0.0 ! ! D429 D(38,45,61,51) -14.0263 -DE/DX = 0.0 ! ! D430 D(38,45,61,62) -132.686 -DE/DX = 0.0 ! ! D431 D(46,45,61,51) 131.6342 -DE/DX = 0.0 ! ! D432 D(46,45,61,62) 12.9745 -DE/DX = 0.0 ! ! D433 D(30,46,47,62) 179.9863 -DE/DX = 0.0 ! ! D434 D(30,46,47,63) 179.9694 -DE/DX = 0.0 ! ! D435 D(45,46,47,62) -47.6129 -DE/DX = 0.0 ! ! D436 D(45,46,47,63) -47.6298 -DE/DX = 0.0 ! ! D437 D(48,46,47,62) 47.6487 -DE/DX = 0.0 ! ! D438 D(48,46,47,63) 47.6318 -DE/DX = 0.0 ! ! D439 D(30,46,48,40) 44.573 -DE/DX = 0.0 ! ! D440 D(30,46,48,64) -166.4524 -DE/DX = 0.0 ! ! D441 D(45,46,48,40) -77.6554 -DE/DX = 0.0 ! ! D442 D(45,46,48,64) 71.3192 -DE/DX = 0.0 ! ! D443 D(47,46,48,40) 178.4562 -DE/DX = 0.0 ! ! D444 D(47,46,48,64) -32.5691 -DE/DX = 0.0 ! ! D445 D(46,47,62,61) 60.5447 -DE/DX = 0.0 ! ! D446 D(46,47,62,64) -60.5556 -DE/DX = 0.0 ! ! D447 D(40,48,64,52) 14.0138 -DE/DX = 0.0 ! ! D448 D(40,48,64,62) 132.6574 -DE/DX = 0.0 ! ! D449 D(46,48,64,52) -131.5948 -DE/DX = 0.0 ! ! D450 D(46,48,64,62) -12.9512 -DE/DX = 0.0 ! ! D451 D(33,49,50,53) -78.0318 -DE/DX = 0.0 ! ! D452 D(33,49,50,57) 77.9931 -DE/DX = 0.0 ! ! D453 D(51,49,50,53) 176.84 -DE/DX = 0.0 ! ! D454 D(51,49,50,57) -27.135 -DE/DX = 0.0 ! ! D455 D(52,49,50,53) 27.0827 -DE/DX = 0.0 ! ! D456 D(52,49,50,57) -176.8924 -DE/DX = 0.0 ! ! D457 D(33,49,51,60) -77.9782 -DE/DX = 0.0 ! ! D458 D(33,49,51,61) 78.0023 -DE/DX = 0.0 ! ! D459 D(50,49,51,60) 27.1424 -DE/DX = 0.0 ! ! D460 D(50,49,51,61) -176.8771 -DE/DX = 0.0 ! ! D461 D(52,49,51,60) 176.9073 -DE/DX = 0.0 ! ! D462 D(52,49,51,61) -27.1123 -DE/DX = 0.0 ! ! D463 D(33,49,52,56) 78.0187 -DE/DX = 0.0 ! ! D464 D(33,49,52,64) -78.0052 -DE/DX = 0.0 ! ! D465 D(50,49,52,56) -27.1002 -DE/DX = 0.0 ! ! D466 D(50,49,52,64) 176.8759 -DE/DX = 0.0 ! ! D467 D(51,49,52,56) -176.8548 -DE/DX = 0.0 ! ! D468 D(51,49,52,64) 27.1213 -DE/DX = 0.0 ! ! D469 D(49,50,53,44) 67.7306 -DE/DX = 0.0 ! ! D470 D(49,50,53,54) -25.8966 -DE/DX = 0.0 ! ! D471 D(57,50,53,44) -88.3008 -DE/DX = 0.0 ! ! D472 D(57,50,53,54) 178.072 -DE/DX = 0.0 ! ! D473 D(49,50,57,35) -67.7014 -DE/DX = 0.0 ! ! D474 D(49,50,57,58) 25.9359 -DE/DX = 0.0 ! ! D475 D(53,50,57,35) 88.3252 -DE/DX = 0.0 ! ! D476 D(53,50,57,58) -178.0375 -DE/DX = 0.0 ! ! D477 D(49,51,60,39) 67.6971 -DE/DX = 0.0 ! ! D478 D(49,51,60,58) -25.9656 -DE/DX = 0.0 ! ! D479 D(61,51,60,39) -88.2799 -DE/DX = 0.0 ! ! D480 D(61,51,60,58) 178.0573 -DE/DX = 0.0 ! ! D481 D(49,51,61,45) -67.7077 -DE/DX = 0.0 ! ! D482 D(49,51,61,62) 25.9225 -DE/DX = 0.0 ! ! D483 D(60,51,61,45) 88.2674 -DE/DX = 0.0 ! ! D484 D(60,51,61,62) -178.1024 -DE/DX = 0.0 ! ! D485 D(49,52,56,41) -67.7223 -DE/DX = 0.0 ! ! D486 D(49,52,56,54) 25.9345 -DE/DX = 0.0 ! ! D487 D(64,52,56,41) 88.3012 -DE/DX = 0.0 ! ! D488 D(64,52,56,54) -178.0419 -DE/DX = 0.0 ! ! D489 D(49,52,64,48) 67.7299 -DE/DX = 0.0 ! ! D490 D(49,52,64,62) -25.9322 -DE/DX = 0.0 ! ! D491 D(56,52,64,48) -88.2891 -DE/DX = 0.0 ! ! D492 D(56,52,64,62) 178.0488 -DE/DX = 0.0 ! ! D493 D(44,53,54,43) 41.184 -DE/DX = 0.0 ! ! D494 D(44,53,54,55) 87.2478 -DE/DX = 0.0 ! ! D495 D(44,53,54,56) -66.8078 -DE/DX = 0.0 ! ! D496 D(50,53,54,43) 132.2768 -DE/DX = 0.0 ! ! D497 D(50,53,54,55) 178.3406 -DE/DX = 0.0 ! ! D498 D(50,53,54,56) 24.285 -DE/DX = 0.0 ! ! D499 D(43,54,56,41) -41.1502 -DE/DX = 0.0 ! ! D500 D(43,54,56,52) -132.2968 -DE/DX = 0.0 ! ! D501 D(53,54,56,41) 66.8408 -DE/DX = 0.0 ! ! D502 D(53,54,56,52) -24.3059 -DE/DX = 0.0 ! ! D503 D(55,54,56,41) -87.2064 -DE/DX = 0.0 ! ! D504 D(55,54,56,52) -178.353 -DE/DX = 0.0 ! ! D505 D(35,57,58,37) -41.1503 -DE/DX = 0.0 ! ! D506 D(35,57,58,59) -87.2231 -DE/DX = 0.0 ! ! D507 D(35,57,58,60) 66.8261 -DE/DX = 0.0 ! ! D508 D(50,57,58,37) -132.2632 -DE/DX = 0.0 ! ! D509 D(50,57,58,59) -178.3361 -DE/DX = 0.0 ! ! D510 D(50,57,58,60) -24.2869 -DE/DX = 0.0 ! ! D511 D(37,58,60,39) 41.1449 -DE/DX = 0.0 ! ! D512 D(37,58,60,51) 132.2978 -DE/DX = 0.0 ! ! D513 D(57,58,60,39) -66.8436 -DE/DX = 0.0 ! ! D514 D(57,58,60,51) 24.3093 -DE/DX = 0.0 ! ! D515 D(59,58,60,39) 87.189 -DE/DX = 0.0 ! ! D516 D(59,58,60,51) 178.3419 -DE/DX = 0.0 ! ! D517 D(45,61,62,47) -41.1534 -DE/DX = 0.0 ! ! D518 D(45,61,62,63) -87.2172 -DE/DX = 0.0 ! ! D519 D(45,61,62,64) 66.8385 -DE/DX = 0.0 ! ! D520 D(51,61,62,47) -132.2673 -DE/DX = 0.0 ! ! D521 D(51,61,62,63) -178.3311 -DE/DX = 0.0 ! ! D522 D(51,61,62,64) -24.2754 -DE/DX = 0.0 ! ! D523 D(47,62,64,48) 41.1481 -DE/DX = 0.0 ! ! D524 D(47,62,64,52) 132.2808 -DE/DX = 0.0 ! ! D525 D(61,62,64,48) -66.8562 -DE/DX = 0.0 ! ! D526 D(61,62,64,52) 24.2764 -DE/DX = 0.0 ! ! D527 D(63,62,64,48) 87.2113 -DE/DX = 0.0 ! ! D528 D(63,62,64,52) 178.344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry Cd32Se32 Framework group C1[X(Cd32Se32)] Deg. of freedom 186 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 5.502013 0.000202 -0.001369 2 34 0 6.267390 1.583225 2.150448 3 34 0 6.264956 1.071630 -2.449180 4 34 0 6.267087 -2.655126 0.294936 5 48 0 4.920727 -3.159423 2.565753 6 34 0 6.183239 -2.106907 4.810282 7 48 0 4.373223 -2.870305 6.557739 8 48 0 4.921166 -3.646187 -1.809655 9 34 0 6.181304 -3.112603 -4.231678 10 48 0 4.370535 -4.243347 -5.766494 11 48 0 4.918034 -0.643420 -4.020176 12 48 0 4.921369 0.256167 4.061248 13 48 0 4.919181 3.389946 -2.253904 14 34 0 6.183020 5.219703 -0.582665 15 48 0 4.372623 7.114851 -0.792238 16 48 0 4.921906 3.802437 1.451871 17 34 0 2.475225 -0.000335 -0.000486 18 48 0 1.775490 -2.682310 0.298548 19 48 0 1.775682 1.598896 2.172703 20 48 0 1.773979 1.081821 -2.471714 21 34 0 2.299038 -0.470996 -4.639872 22 48 0 1.624519 -3.131165 -4.252918 23 34 0 1.959882 -4.733285 -6.427229 24 34 0 2.302149 -3.783754 2.726676 25 48 0 1.626502 -2.119405 4.836787 26 34 0 1.962631 -3.204250 7.309933 27 34 0 2.302339 -4.289944 -1.828612 28 34 0 2.302425 0.560304 4.628420 29 34 0 2.303110 4.252463 1.912566 30 48 0 1.625763 5.247988 -0.583195 31 34 0 1.961783 7.931996 -0.882549 32 34 0 2.300055 3.728017 -2.800232 33 48 0 -2.069556 0.000298 0.000447 34 34 0 -1.306442 -2.646962 0.294734 35 48 0 -2.527480 -3.301222 2.623076 36 34 0 -1.315956 -2.083542 4.758325 37 48 0 -2.712821 -2.995930 6.843817 38 34 0 -1.305962 1.579121 2.145474 39 48 0 -2.526833 0.311612 4.205483 40 34 0 -1.306801 1.068378 -2.439413 41 48 0 -2.527087 -0.621029 -4.170862 42 34 0 -1.317826 -3.079928 -4.183226 43 48 0 -2.715378 -4.428514 -6.016514 44 48 0 -2.528819 -3.797357 -1.831878 45 48 0 -2.527515 3.922445 1.548606 46 34 0 -1.316182 5.162917 -0.573422 47 48 0 -2.712378 7.425683 -0.825543 48 48 0 -2.526383 3.486700 -2.372241 49 34 0 -5.022336 0.000614 0.000439 50 48 0 -5.454257 -2.716014 0.303207 51 48 0 -5.454423 1.620694 2.202067 52 48 0 -5.453494 1.097591 -2.503421 53 34 0 -5.170662 -4.308285 -1.845180 54 48 0 -5.543769 -3.215019 -4.369162 55 34 0 -5.194593 -4.785962 -6.502421 56 34 0 -5.169099 -0.480371 -4.662158 57 34 0 -5.169312 -3.797288 2.748649 58 48 0 -5.542453 -2.176405 4.970922 59 34 0 -5.191723 -3.240267 7.396902 60 34 0 -5.168834 0.555876 4.654627 61 34 0 -5.169469 4.279154 1.915169 62 48 0 -5.541894 5.393789 -0.599583 63 34 0 -5.191293 8.026569 -0.893253 64 34 0 -5.168323 3.754093 -2.807993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0033019 0.0028439 0.0028437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.73385 -0.73373 -0.73372 -0.72720 -0.72719 Alpha occ. eigenvalues -- -0.72696 -0.72570 -0.72289 -0.72284 -0.72283 Alpha occ. eigenvalues -- -0.72261 -0.72261 -0.72209 -0.72002 -0.72000 Alpha occ. eigenvalues -- -0.71999 -0.70683 -0.70682 -0.70646 -0.70490 Alpha occ. eigenvalues -- -0.70489 -0.70486 -0.70413 -0.70413 -0.70373 Alpha occ. eigenvalues -- -0.70340 -0.70339 -0.70337 -0.70328 -0.70317 Alpha occ. eigenvalues -- -0.70316 -0.70310 -0.70298 -0.70298 -0.70242 Alpha occ. eigenvalues -- -0.70240 -0.70239 -0.70230 -0.70215 -0.70215 Alpha occ. eigenvalues -- -0.70205 -0.70204 -0.70185 -0.70180 -0.70176 Alpha occ. eigenvalues -- -0.70176 -0.70167 -0.70166 -0.70127 -0.70123 Alpha occ. eigenvalues -- -0.70122 -0.70075 -0.69973 -0.69973 -0.69902 Alpha occ. eigenvalues -- -0.69902 -0.69871 -0.69825 -0.69823 -0.69813 Alpha occ. eigenvalues -- -0.69811 -0.69810 -0.69682 -0.69381 -0.69381 Alpha occ. eigenvalues -- -0.69190 -0.69188 -0.69187 -0.69066 -0.69035 Alpha occ. eigenvalues -- -0.69034 -0.69028 -0.69027 -0.69025 -0.68948 Alpha occ. eigenvalues -- -0.68945 -0.68944 -0.68585 -0.68583 -0.68582 Alpha occ. eigenvalues -- -0.68570 -0.68568 -0.68567 -0.67959 -0.67512 Alpha occ. eigenvalues -- -0.67512 -0.67499 -0.67388 -0.67387 -0.67382 Alpha occ. eigenvalues -- -0.67289 -0.67288 -0.67179 -0.67172 -0.67160 Alpha occ. eigenvalues -- -0.67159 -0.67078 -0.67077 -0.66921 -0.66848 Alpha occ. eigenvalues -- -0.66309 -0.66308 -0.66304 -0.66144 -0.66143 Alpha occ. eigenvalues -- -0.66136 -0.66083 -0.66082 -0.66082 -0.65994 Alpha occ. eigenvalues -- -0.65989 -0.65989 -0.65872 -0.65871 -0.65843 Alpha occ. eigenvalues -- -0.65544 -0.65543 -0.65495 -0.65471 -0.65471 Alpha occ. eigenvalues -- -0.65408 -0.65295 -0.65266 -0.65265 -0.65250 Alpha occ. eigenvalues -- -0.65250 -0.65243 -0.65220 -0.65219 -0.65219 Alpha occ. eigenvalues -- -0.65147 -0.65147 -0.65114 -0.65080 -0.65079 Alpha occ. eigenvalues -- -0.65060 -0.65045 -0.65045 -0.64993 -0.64993 Alpha occ. eigenvalues -- -0.64925 -0.64923 -0.64896 -0.64895 -0.64767 Alpha occ. eigenvalues -- -0.64604 -0.64603 -0.64551 -0.64550 -0.64544 Alpha occ. eigenvalues -- -0.64535 -0.64534 -0.64530 -0.64498 -0.64497 Alpha occ. eigenvalues -- -0.64491 -0.64452 -0.64451 -0.64298 -0.64279 Alpha occ. eigenvalues -- -0.64258 -0.64258 -0.64153 -0.64152 -0.64134 Alpha occ. eigenvalues -- -0.63961 -0.63960 -0.63931 -0.63927 -0.63926 Alpha occ. eigenvalues -- -0.63898 -0.63896 -0.63895 -0.63140 -0.63134 Alpha occ. eigenvalues -- -0.63132 -0.62525 -0.61976 -0.61975 -0.61593 Alpha occ. eigenvalues -- -0.60881 -0.60809 -0.60808 -0.60454 -0.60436 Alpha occ. eigenvalues -- -0.60436 -0.60102 -0.60101 -0.59890 -0.59029 Alpha occ. eigenvalues -- -0.59004 -0.59003 -0.38844 -0.38843 -0.38282 Alpha occ. eigenvalues -- -0.38281 -0.38247 -0.37722 -0.37671 -0.37505 Alpha occ. eigenvalues -- -0.36871 -0.36870 -0.36490 -0.36489 -0.36073 Alpha occ. eigenvalues -- -0.34948 -0.34947 -0.34305 -0.34153 -0.34151 Alpha occ. eigenvalues -- -0.33468 -0.33468 -0.32942 -0.32760 -0.32760 Alpha occ. eigenvalues -- -0.32245 -0.32239 -0.32220 -0.31979 -0.31979 Alpha occ. eigenvalues -- -0.31858 -0.31752 -0.31751 -0.31545 -0.31544 Alpha occ. eigenvalues -- -0.31372 -0.31030 -0.31015 -0.31014 -0.30599 Alpha occ. eigenvalues -- -0.30598 -0.30269 -0.30269 -0.30200 -0.30058 Alpha occ. eigenvalues -- -0.29772 -0.29593 -0.29593 -0.29490 -0.28999 Alpha occ. eigenvalues -- -0.28931 -0.28930 -0.28871 -0.28869 -0.28037 Alpha occ. eigenvalues -- -0.27885 -0.27884 -0.27405 -0.27390 -0.27389 Alpha occ. eigenvalues -- -0.27235 -0.27235 -0.27015 -0.27013 -0.26557 Alpha occ. eigenvalues -- -0.26162 -0.26162 -0.26123 -0.26089 -0.25739 Alpha occ. eigenvalues -- -0.25739 -0.25510 -0.25453 -0.25075 -0.25074 Alpha occ. eigenvalues -- -0.24708 -0.24708 -0.24585 -0.24584 -0.24563 Alpha occ. eigenvalues -- -0.24562 -0.24455 -0.24434 -0.24230 -0.23922 Alpha occ. eigenvalues -- -0.23921 -0.23819 -0.23389 -0.23388 -0.23037 Alpha occ. eigenvalues -- -0.22969 -0.22969 -0.22849 -0.22447 -0.22447 Alpha occ. eigenvalues -- -0.20865 -0.20865 -0.20716 Alpha virt. eigenvalues -- -0.15721 -0.13988 -0.13987 -0.12971 -0.11667 Alpha virt. eigenvalues -- -0.11666 -0.11586 -0.10665 -0.10663 -0.10205 Alpha virt. eigenvalues -- -0.09739 -0.09714 -0.09713 -0.08949 -0.08905 Alpha virt. eigenvalues -- -0.08905 -0.08564 -0.08562 -0.07981 -0.07803 Alpha virt. eigenvalues -- -0.07138 -0.07070 -0.07065 -0.06407 -0.06406 Alpha virt. eigenvalues -- -0.06127 -0.06050 -0.06048 -0.05673 -0.05515 Alpha virt. eigenvalues -- -0.05514 -0.05219 -0.05218 -0.05202 -0.04709 Alpha virt. eigenvalues -- -0.04706 -0.04629 -0.04130 -0.04071 -0.04069 Alpha virt. eigenvalues -- -0.03795 -0.03404 -0.03054 -0.03053 -0.02003 Alpha virt. eigenvalues -- -0.02002 -0.01622 -0.01531 -0.01496 -0.01494 Alpha virt. eigenvalues -- -0.01075 -0.00961 -0.00960 -0.00687 -0.00686 Alpha virt. eigenvalues -- -0.00233 0.00108 0.00184 0.00186 0.00604 Alpha virt. eigenvalues -- 0.01068 0.01069 0.01514 0.01638 0.01641 Alpha virt. eigenvalues -- 0.02286 0.02287 0.02307 0.02435 0.02436 Alpha virt. eigenvalues -- 0.02849 0.02851 0.03003 0.03146 0.03148 Alpha virt. eigenvalues -- 0.03285 0.03663 0.03926 0.04119 0.04120 Alpha virt. eigenvalues -- 0.04466 0.04530 0.04531 0.05099 0.05293 Alpha virt. eigenvalues -- 0.05294 0.05714 0.05716 0.05880 0.05882 Alpha virt. eigenvalues -- 0.05897 0.06386 0.06412 0.06414 0.06464 Alpha virt. eigenvalues -- 0.06664 0.06665 0.06887 0.06888 0.06977 Alpha virt. eigenvalues -- 0.07894 0.07897 0.08088 0.08217 0.08429 Alpha virt. eigenvalues -- 0.08578 0.08580 0.08996 0.08998 0.09130 Alpha virt. eigenvalues -- 0.09531 0.09534 0.09962 0.09964 0.09979 Alpha virt. eigenvalues -- 0.10312 0.10423 0.10429 0.10430 0.11125 Alpha virt. eigenvalues -- 0.11178 0.11179 0.11328 0.11331 0.11941 Alpha virt. eigenvalues -- 0.11941 0.12325 0.12378 0.12380 0.12514 Alpha virt. eigenvalues -- 0.12516 0.12702 0.13187 0.13466 0.13735 Alpha virt. eigenvalues -- 0.13736 0.13901 0.13903 0.14038 0.14054 Alpha virt. eigenvalues -- 0.14919 0.15049 0.15051 0.15311 0.15717 Alpha virt. eigenvalues -- 0.15814 0.15816 0.15894 0.16070 0.16072 Alpha virt. eigenvalues -- 0.16648 0.16827 0.17036 0.17064 0.17064 Alpha virt. eigenvalues -- 0.17515 0.17517 0.17749 0.17750 0.17824 Alpha virt. eigenvalues -- 0.17825 0.18332 0.18545 0.18546 0.18790 Alpha virt. eigenvalues -- 0.19138 0.19140 0.19233 0.19500 0.19838 Alpha virt. eigenvalues -- 0.19947 0.19947 0.20118 0.20118 0.20696 Alpha virt. eigenvalues -- 0.20701 0.20704 0.21147 0.21315 0.21320 Alpha virt. eigenvalues -- 0.21711 0.21713 0.22187 0.22189 0.22289 Alpha virt. eigenvalues -- 0.22510 0.22512 0.23624 0.23626 0.23670 Alpha virt. eigenvalues -- 0.24211 0.24595 0.24676 0.24676 0.25117 Alpha virt. eigenvalues -- 0.25203 0.25204 0.25244 0.25775 0.25779 Alpha virt. eigenvalues -- 0.26764 0.26767 0.26900 0.27311 0.27702 Alpha virt. eigenvalues -- 0.28848 0.29078 0.29082 0.30059 0.30124 Alpha virt. eigenvalues -- 0.30129 0.30550 0.30552 0.32615 0.32904 Alpha virt. eigenvalues -- 0.32910 0.34512 0.34739 0.35438 0.35439 Alpha virt. eigenvalues -- 0.35630 0.35633 0.36365 0.36367 0.40523 Alpha virt. eigenvalues -- 0.40525 0.42960 0.42960 0.43053 0.43193 Alpha virt. eigenvalues -- 0.43196 0.44318 0.44320 0.44822 0.45218 Alpha virt. eigenvalues -- 0.45351 0.45374 0.45377 0.46372 0.46376 Alpha virt. eigenvalues -- 0.46377 0.47034 0.47034 0.47163 0.47757 Alpha virt. eigenvalues -- 0.47759 0.47930 0.47933 0.48012 0.48318 Alpha virt. eigenvalues -- 0.48553 0.48555 0.48786 0.49052 0.49070 Alpha virt. eigenvalues -- 0.49071 0.49455 0.50361 0.50452 0.50454 Alpha virt. eigenvalues -- 0.50757 0.50759 0.50906 0.50932 0.50934 Alpha virt. eigenvalues -- 0.51809 0.51889 0.51892 0.52084 0.52086 Alpha virt. eigenvalues -- 0.52181 0.52453 0.52454 0.52470 0.52629 Alpha virt. eigenvalues -- 0.52963 0.52964 0.53056 0.53058 0.53671 Alpha virt. eigenvalues -- 0.53673 0.53842 0.53965 0.53966 0.54095 Alpha virt. eigenvalues -- 0.54151 0.54330 0.54331 0.54600 0.54946 Alpha virt. eigenvalues -- 0.55033 0.55141 0.55144 0.55572 0.55584 Alpha virt. eigenvalues -- 0.55586 0.55617 0.55751 0.55753 0.55996 Alpha virt. eigenvalues -- 0.56000 0.56214 0.56683 0.56686 0.56810 Alpha virt. eigenvalues -- 0.57001 0.57004 0.57505 0.57721 0.57941 Alpha virt. eigenvalues -- 0.57944 0.58159 0.58161 0.58358 0.58385 Alpha virt. eigenvalues -- 0.58390 0.58456 0.58660 0.58678 0.58682 Alpha virt. eigenvalues -- 0.58845 0.58847 0.59011 0.59017 0.59178 Alpha virt. eigenvalues -- 0.59407 0.59655 0.59657 0.59979 0.59984 Alpha virt. eigenvalues -- 0.60128 0.60201 0.60203 0.60206 0.60619 Alpha virt. eigenvalues -- 0.61128 0.61130 0.61156 0.61332 0.61334 Alpha virt. eigenvalues -- 0.61419 0.61832 0.61839 0.62056 0.62056 Alpha virt. eigenvalues -- 0.62319 0.62321 0.62393 0.62534 0.62557 Alpha virt. eigenvalues -- 0.62615 0.62617 0.63593 0.63595 0.63644 Alpha virt. eigenvalues -- 0.63644 0.63648 0.63939 0.63941 0.64018 Alpha virt. eigenvalues -- 0.64530 0.64879 0.64968 0.64970 0.65387 Alpha virt. eigenvalues -- 0.65389 0.65557 0.65761 0.65763 0.65936 Alpha virt. eigenvalues -- 0.65939 0.65963 0.66060 0.66340 0.66346 Alpha virt. eigenvalues -- 0.66660 0.66919 0.67021 0.67024 0.67287 Alpha virt. eigenvalues -- 0.67353 0.67355 0.67595 0.67694 0.67696 Alpha virt. eigenvalues -- 0.67792 0.68067 0.68069 0.68245 0.68247 Alpha virt. eigenvalues -- 0.68458 0.68690 0.69080 0.69239 0.69242 Alpha virt. eigenvalues -- 0.69442 0.69444 0.69596 0.69654 0.69748 Alpha virt. eigenvalues -- 0.69750 0.69954 0.69956 0.70160 0.70164 Alpha virt. eigenvalues -- 0.70657 0.71133 0.71137 0.71286 0.71560 Alpha virt. eigenvalues -- 0.71563 0.72039 0.72040 0.72306 0.72309 Alpha virt. eigenvalues -- 0.72510 0.72567 0.72568 0.72876 0.72915 Alpha virt. eigenvalues -- 0.73655 0.73657 0.73736 0.73967 0.74282 Alpha virt. eigenvalues -- 0.74284 0.75240 0.75242 0.75342 0.75380 Alpha virt. eigenvalues -- 0.75384 0.75803 0.75817 0.75818 0.76107 Alpha virt. eigenvalues -- 0.76165 0.76167 0.76917 0.76921 0.76947 Alpha virt. eigenvalues -- 0.77011 0.77620 0.78122 0.78126 0.78688 Alpha virt. eigenvalues -- 0.78691 0.79246 0.79610 0.79612 0.79646 Alpha virt. eigenvalues -- 0.80435 0.80441 0.80736 0.81178 0.81531 Alpha virt. eigenvalues -- 0.81536 0.82787 0.82792 0.83470 0.83472 Alpha virt. eigenvalues -- 0.84047 0.84934 0.84938 0.86146 0.87585 Alpha virt. eigenvalues -- 0.87586 0.88395 0.88402 0.88598 0.89274 Alpha virt. eigenvalues -- 0.90438 0.90441 0.91800 0.91804 0.94293 Alpha virt. eigenvalues -- 0.94298 0.94877 0.99268 0.99776 0.99780 Alpha virt. eigenvalues -- 4.66627 5.42513 5.79929 5.79950 5.84272 Alpha virt. eigenvalues -- 5.97449 5.99359 5.99383 6.00902 6.00915 Alpha virt. eigenvalues -- 6.07122 6.12097 6.12109 6.14029 6.29894 Alpha virt. eigenvalues -- 6.30620 6.30660 6.43093 6.43108 6.48913 Alpha virt. eigenvalues -- 6.59328 6.59341 6.80638 6.80644 6.83619 Alpha virt. eigenvalues -- 6.85382 6.85388 6.89842 6.92576 7.05944 Alpha virt. eigenvalues -- 7.05955 7.12278 24.18394 24.25109 24.25112 Alpha virt. eigenvalues -- 24.28196 24.37986 24.38010 24.43533 24.48573 Alpha virt. eigenvalues -- 24.53107 24.54537 24.54560 24.54611 24.64561 Alpha virt. eigenvalues -- 24.65028 24.65051 24.65226 24.65251 24.70115 Alpha virt. eigenvalues -- 24.70122 24.73459 24.73469 24.74609 24.74645 Alpha virt. eigenvalues -- 24.81827 24.84718 24.84753 24.88466 24.89028 Alpha virt. eigenvalues -- 24.89070 24.96490 24.96492 25.18868 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Cd 0.594903 2 Se -0.481809 3 Se -0.481801 4 Se -0.481753 5 Cd 0.447353 6 Se -0.436617 7 Cd 0.273448 8 Cd 0.447335 9 Se -0.436620 10 Cd 0.273458 11 Cd 0.447327 12 Cd 0.447305 13 Cd 0.447356 14 Se -0.436586 15 Cd 0.273456 16 Cd 0.447269 17 Se -0.688224 18 Cd 0.650840 19 Cd 0.651077 20 Cd 0.651011 21 Se -0.526629 22 Cd 0.535270 23 Se -0.463162 24 Se -0.526307 25 Cd 0.535333 26 Se -0.463179 27 Se -0.526497 28 Se -0.526779 29 Se -0.526518 30 Cd 0.535413 31 Se -0.463247 32 Se -0.526622 33 Cd 0.735657 34 Se -0.611000 35 Cd 0.580028 36 Se -0.580271 37 Cd 0.433280 38 Se -0.610997 39 Cd 0.580051 40 Se -0.611266 41 Cd 0.580181 42 Se -0.580290 43 Cd 0.433287 44 Cd 0.580026 45 Cd 0.580086 46 Se -0.580348 47 Cd 0.433344 48 Cd 0.580151 49 Se -0.656394 50 Cd 0.501157 51 Cd 0.501366 52 Cd 0.501319 53 Se -0.445960 54 Cd 0.411476 55 Se -0.337732 56 Se -0.446161 57 Se -0.445977 58 Cd 0.411487 59 Se -0.337692 60 Se -0.446203 61 Se -0.446106 62 Cd 0.411492 63 Se -0.337717 64 Se -0.446077 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.594903 2 Se -0.481809 3 Se -0.481801 4 Se -0.481753 5 Cd 0.447353 6 Se -0.436617 7 Cd 0.273448 8 Cd 0.447335 9 Se -0.436620 10 Cd 0.273458 11 Cd 0.447327 12 Cd 0.447305 13 Cd 0.447356 14 Se -0.436586 15 Cd 0.273456 16 Cd 0.447269 17 Se -0.688224 18 Cd 0.650840 19 Cd 0.651077 20 Cd 0.651011 21 Se -0.526629 22 Cd 0.535270 23 Se -0.463162 24 Se -0.526307 25 Cd 0.535333 26 Se -0.463179 27 Se -0.526497 28 Se -0.526779 29 Se -0.526518 30 Cd 0.535413 31 Se -0.463247 32 Se -0.526622 33 Cd 0.735657 34 Se -0.611000 35 Cd 0.580028 36 Se -0.580271 37 Cd 0.433280 38 Se -0.610997 39 Cd 0.580051 40 Se -0.611266 41 Cd 0.580181 42 Se -0.580290 43 Cd 0.433287 44 Cd 0.580026 45 Cd 0.580086 46 Se -0.580348 47 Cd 0.433344 48 Cd 0.580151 49 Se -0.656394 50 Cd 0.501157 51 Cd 0.501366 52 Cd 0.501319 53 Se -0.445960 54 Cd 0.411476 55 Se -0.337732 56 Se -0.446161 57 Se -0.445977 58 Cd 0.411487 59 Se -0.337692 60 Se -0.446203 61 Se -0.446106 62 Cd 0.411492 63 Se -0.337717 64 Se -0.446077 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 85881.7931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.8100 Y= 0.0181 Z= 0.0121 Tot= 14.8100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1085.3746 YY= -1104.3859 ZZ= -1104.1962 XY= 0.0327 XZ= -0.0156 YZ= 0.0708 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6109 YY= -6.4003 ZZ= -6.2106 XY= 0.0327 XZ= -0.0156 YZ= 0.0708 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -856.5391 YYY= -109.0178 ZZZ= -37.5641 XYY= 378.6068 XXY= 0.4206 XXZ= 0.7078 XZZ= 378.5490 YZZ= 110.3575 YYZ= 37.7316 XYZ= 0.1305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107972.8277 YYYY= -83664.6665 ZZZZ= -83637.6028 XXXY= -1.4436 XXXZ= 0.3819 YYYX= 937.4852 YYYZ= 2.3101 ZZZX= 322.8844 ZZZY= 3.4307 XXYY= -32220.0278 XXZZ= -32217.5571 YYZZ= -27888.7808 XXYZ= 0.6065 YYXZ= -323.4138 ZZXY= -933.1168 N-N= 1.206868394741D+04 E-N=-2.873898206265D+04 KE= 1.405895558089D+03 1|1|UNPC-FIST-22|FOpt|RB3LYP|LANL2DZ|Cd32Se32|FIST22|02-Mar-2014|0||# opt b3lyp/lanl2dz direct optcyc=100||CdSe32 opt||0,1|Cd,0.0292320932,- 0.0748976479,0.0154352818|Se,0.0680368718,-0.1691953081,2.7924269024|S e,2.5728009182,-0.1736652096,-1.0991605412|Se,-1.7047929855,-1.9403215 555,-1.0968827763|Cd,-3.96284198,-1.0608310121,0.0655804202|Se,-4.1638 351369,-1.8383664845,2.7291649959|Cd,-6.4471401367,-0.6316739322,3.222 0643091|Cd,-1.5792338463,-1.0676027836,-3.6357022859|Se,0.761090491,-1 .849710863,-4.9202442052|Cd,0.263966272,-0.6480879094,-7.2054352221|Cd ,1.8665251797,0.3570953248,-3.6374860719|Cd,-2.5341237415,0.3661126911 ,3.2001227352|Cd,3.5536199209,2.0417674175,0.0643181898|Se,4.246017929 9,1.6311376735,2.7270816467|Cd,5.0142992964,4.0970577533,3.219046086|C d,1.5361115612,2.0448211245,3.2000111097|Se,-1.0923785147,2.6410620208 ,-0.7105131534|Cd,-3.388852233,2.0783377499,-2.1875326865|Cd,-1.598065 2674,3.8674803048,1.7409821471|Cd,0.9310241408,3.8620711426,-2.1886050 513|Se,1.4010224944,2.8123570494,-4.6513348092|Cd,-0.925707183,2.23240 75119,-6.0410096937|Se,-0.5561570341,1.3315897631,-8.5824357406|Se,-5. 4634234173,1.0075825444,-0.7961343791|Cd,-5.8761030417,2.2441087476,1. 6492336912|Se,-8.0377409866,1.3494844076,3.0396624678|Se,-2.9815160091 ,1.0010295755,-4.6493110836|Se,-3.6463626131,2.8229146212,3.1901326026 |Se,0.590823097,4.5705283572,3.1907270829|Cd,2.5785156532,5.7332493037 ,1.6493477659|Se,4.7419246638,6.6232779928,3.0400075963|Se,3.156825082 2,4.566337235,-0.7968956345|Cd,-2.7752600505,6.7197782269,-1.800016336 7|Se,-4.5031870901,4.8597478563,-2.9097417057|Cd,-6.8541175299,5.55826 62741,-1.7584968619|Se,-6.8920439298,4.9041144111,0.9024193534|Cd,-9.3 353368706,5.6586835733,1.6730742022|Se,-2.7357948907,6.6255593531,0.96 88207209|Cd,-5.3432471559,7.067616392,1.5574825144|Se,-0.2390144403,6. 6193335686,-2.9103667706|Cd,-0.7809715344,7.055296421,-5.5290166011|Se ,-2.0230767959,4.8920418409,-6.6631030054|Cd,-2.3320802916,5.641413782 1,-9.2078507616|Cd,-4.4281959345,5.5527454918,-5.5277992759|Cd,-1.1993 670638,8.7779891455,1.5570788494|Se,1.4244343605,8.3355674674,0.902078 8749|Cd,2.6263116013,10.5930615959,1.6716576586|Cd,0.9371914112,8.7714 559846,-1.7592427529|Se,-3.8683263204,9.3697392836,-2.5084112475|Cd,-6 .0918840614,8.5513013081,-3.938180887|Cd,-4.2782676159,10.3639424125,0 .0414973992|Cd,-1.7144076749,10.3564177446,-3.9386806701|Se,-5.7508153 178,7.7000328984,-6.4660918365|Cd,-3.5654581905,8.6339419931,-7.900300 8805|Se,-3.1947863781,7.7324619606,-10.3883749822|Se,-1.3567313488,9.5 111995733,-6.466260891|Se,-8.2527884512,7.7054880809,-2.5796428838|Cd, -8.6531828967,8.6461677936,0.0010160694|Se,-10.765613329,7.7498792656, 1.370138323|Se,-6.4319976226,9.5244328269,1.4152219063|Se,-2.159146444 2,11.2879995569,1.4149455501|Cd,0.0354789054,12.2302333191,0.000410860 1|Se,2.1653869506,13.0844350728,1.3695429137|Se,0.4144277107,11.280259 6325,-2.5801271253||Version=IA32W-G09RevB.01|State=1-A|HF=-1836.113783 1|RMSD=3.254e-009|RMSF=2.327e-005|Dipole=-2.1554222,5.2317864,-1.39041 39|Quadrupole=-2.7937086,6.602333,-3.8086244,-4.7257052,1.2044331,-3.0 34111|PG=C01 [X(Cd32Se32)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 4 days 6 hours 41 minutes 42.0 seconds. File lengths (MBytes): RWF= 426 Int= 0 D2E= 0 Chk= 49 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 02 16:25:03 2014.