Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5631.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 22-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------------------------------- uridine_5_diphospho_N_acetlyglucosamine_154007 ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2782 2.0726 -4.7293 C 7.5267 -4.2419 2.2175 C 6.1999 -4.4762 2.1939 C -6.4299 3.0911 -0.3107 C 0.9305 -1.7575 1.7199 C 7.9298 -2.9392 2.2722 C 5.7532 -2.2233 2.3133 C -5.0913 3.4515 -0.9953 C 1.7431 -3.0509 1.9 C -2.8785 2.6135 -2.818 C -5.1615 3.7747 -2.5145 C 1.7851 -3.5527 3.3619 C -3.7301 3.8861 -3.1252 C 3.2559 -3.9721 3.5654 C 3.9121 -3.8072 2.1743 C -2.8921 2.4122 -1.2743 C -1.1193 2.3552 -4.4877 N 7.0422 -1.9775 2.3067 N -1.5565 2.6399 -3.2947 N 5.2968 -3.4852 2.2213 O -6.2154 2.7562 1.059 O -5.9112 4.969 -2.7195 O 0.8237 -4.5859 3.5698 O -3.8212 4.135 -4.525 O 3.3952 -5.2958 4.0758 O 0.3877 -0.1491 -1.5298 O -3.2788 0.1997 0.9583 O 9.1153 -2.6448 2.2957 O 5.0531 -1.2247 2.4224 O -1.8665 2.2896 -5.4558 O 1.0305 0.9979 0.4148 O -1.6684 1.8171 1.3819 O -4.2515 2.3066 -0.8127 O 3.1018 -2.8211 1.5247 O 0.9616 -1.3465 0.444 O -2.2787 1.2919 -0.8965 O -1.0546 -0.2429 0.3657 P 0.3246 -0.1553 -0.089 P -2.062 0.7854 0.4532 H 0.3799 1.0745 -5.1626 H 0.6992 2.7961 -5.4301 H 0.8787 2.0951 -3.8176 H 8.1825 -4.9899 2.197 H 5.9179 -5.4314 2.1562 H -6.8976 2.2347 -0.8018 H -7.1181 3.9365 -0.3501 H -0.0947 -1.9735 2.0415 H 1.3416 -0.9877 2.383 H -4.6638 4.3033 -0.4555 H 1.3344 -3.8223 1.2361 H -3.383 1.744 -3.256 H -5.6931 2.9643 -3.0228 H 1.5413 -2.7596 4.0766 H -3.2257 4.7583 -2.6966 H 3.7248 -3.2936 4.2853 H 3.7423 -4.7208 1.5856 H -2.3874 3.267 -0.8041 H 7.3385 -1.0888 2.3307 H -0.8997 2.8627 -2.666 H -7.0974 2.5243 1.4176 H -5.9953 5.0521 -3.6922 H -0.0419 -4.1671 3.3728 H -4.2672 5.005 -4.5992 H 4.3607 -5.4406 4.154 H 1.1301 0.0866 -1.9394 H -3.3866 0.0755 1.8241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,17) 1.4461 estimate D2E/DX2 ! ! R2 R(1,40) 1.0928 estimate D2E/DX2 ! ! R3 R(1,41) 1.0917 estimate D2E/DX2 ! ! R4 R(1,42) 1.0919 estimate D2E/DX2 ! ! R5 R(2,3) 1.3475 estimate D2E/DX2 ! ! R6 R(2,6) 1.3647 estimate D2E/DX2 ! ! R7 R(2,43) 0.995 estimate D2E/DX2 ! ! R8 R(3,20) 1.3411 estimate D2E/DX2 ! ! R9 R(3,44) 0.9967 estimate D2E/DX2 ! ! R10 R(4,8) 1.5461 estimate D2E/DX2 ! ! R11 R(4,21) 1.4263 estimate D2E/DX2 ! ! R12 R(4,45) 1.0924 estimate D2E/DX2 ! ! R13 R(4,46) 1.0908 estimate D2E/DX2 ! ! R14 R(5,9) 1.5381 estimate D2E/DX2 ! ! R15 R(5,35) 1.3408 estimate D2E/DX2 ! ! R16 R(5,47) 1.096 estimate D2E/DX2 ! ! R17 R(5,48) 1.096 estimate D2E/DX2 ! ! R18 R(6,18) 1.3092 estimate D2E/DX2 ! ! R19 R(6,28) 1.2217 estimate D2E/DX2 ! ! R20 R(7,18) 1.3122 estimate D2E/DX2 ! ! R21 R(7,20) 1.345 estimate D2E/DX2 ! ! R22 R(7,29) 1.2244 estimate D2E/DX2 ! ! R23 R(8,11) 1.5548 estimate D2E/DX2 ! ! R24 R(8,33) 1.4316 estimate D2E/DX2 ! ! R25 R(8,49) 1.0953 estimate D2E/DX2 ! ! R26 R(9,12) 1.5462 estimate D2E/DX2 ! ! R27 R(9,34) 1.4282 estimate D2E/DX2 ! ! R28 R(9,50) 1.0967 estimate D2E/DX2 ! ! R29 R(10,13) 1.5618 estimate D2E/DX2 ! ! R30 R(10,16) 1.5568 estimate D2E/DX2 ! ! R31 R(10,19) 1.4056 estimate D2E/DX2 ! ! R32 R(10,51) 1.0965 estimate D2E/DX2 ! ! R33 R(11,13) 1.5602 estimate D2E/DX2 ! ! R34 R(11,22) 1.4249 estimate D2E/DX2 ! ! R35 R(11,52) 1.0944 estimate D2E/DX2 ! ! R36 R(12,14) 1.5429 estimate D2E/DX2 ! ! R37 R(12,23) 1.4265 estimate D2E/DX2 ! ! R38 R(12,53) 1.0951 estimate D2E/DX2 ! ! R39 R(13,24) 1.4247 estimate D2E/DX2 ! ! R40 R(13,54) 1.0949 estimate D2E/DX2 ! ! R41 R(14,15) 1.5469 estimate D2E/DX2 ! ! R42 R(14,25) 1.4255 estimate D2E/DX2 ! ! R43 R(14,55) 1.0948 estimate D2E/DX2 ! ! R44 R(15,20) 1.4224 estimate D2E/DX2 ! ! R45 R(15,34) 1.4321 estimate D2E/DX2 ! ! R46 R(15,56) 1.1 estimate D2E/DX2 ! ! R47 R(16,33) 1.4395 estimate D2E/DX2 ! ! R48 R(16,36) 1.3319 estimate D2E/DX2 ! ! R49 R(16,57) 1.0984 estimate D2E/DX2 ! ! R50 R(17,19) 1.3021 estimate D2E/DX2 ! ! R51 R(17,30) 1.2247 estimate D2E/DX2 ! ! R52 R(18,58) 0.9371 estimate D2E/DX2 ! ! R53 R(19,59) 0.9361 estimate D2E/DX2 ! ! R54 R(21,60) 0.9799 estimate D2E/DX2 ! ! R55 R(22,61) 0.9799 estimate D2E/DX2 ! ! R56 R(23,62) 0.9816 estimate D2E/DX2 ! ! R57 R(24,63) 0.9805 estimate D2E/DX2 ! ! R58 R(25,64) 0.9794 estimate D2E/DX2 ! ! R59 R(26,38) 1.4422 estimate D2E/DX2 ! ! R60 R(26,65) 0.88 estimate D2E/DX2 ! ! R61 R(27,39) 1.4418 estimate D2E/DX2 ! ! R62 R(27,66) 0.8813 estimate D2E/DX2 ! ! R63 R(31,38) 1.4429 estimate D2E/DX2 ! ! R64 R(32,39) 1.4428 estimate D2E/DX2 ! ! R65 R(35,38) 1.4522 estimate D2E/DX2 ! ! R66 R(36,39) 1.4578 estimate D2E/DX2 ! ! R67 R(37,38) 1.4549 estimate D2E/DX2 ! ! R68 R(37,39) 1.4422 estimate D2E/DX2 ! ! A1 A(17,1,40) 109.5514 estimate D2E/DX2 ! ! A2 A(17,1,41) 110.5124 estimate D2E/DX2 ! ! A3 A(17,1,42) 112.8263 estimate D2E/DX2 ! ! A4 A(40,1,41) 108.3528 estimate D2E/DX2 ! ! A5 A(40,1,42) 107.3789 estimate D2E/DX2 ! ! A6 A(41,1,42) 108.074 estimate D2E/DX2 ! ! A7 A(3,2,6) 117.2255 estimate D2E/DX2 ! ! A8 A(3,2,43) 121.1908 estimate D2E/DX2 ! ! A9 A(6,2,43) 121.5836 estimate D2E/DX2 ! ! A10 A(2,3,20) 122.291 estimate D2E/DX2 ! ! A11 A(2,3,44) 116.4802 estimate D2E/DX2 ! ! A12 A(20,3,44) 121.2287 estimate D2E/DX2 ! ! A13 A(8,4,21) 110.4724 estimate D2E/DX2 ! ! A14 A(8,4,45) 110.7543 estimate D2E/DX2 ! ! A15 A(8,4,46) 110.4617 estimate D2E/DX2 ! ! A16 A(21,4,45) 108.182 estimate D2E/DX2 ! ! A17 A(21,4,46) 108.1527 estimate D2E/DX2 ! ! A18 A(45,4,46) 108.7373 estimate D2E/DX2 ! ! A19 A(9,5,35) 110.9123 estimate D2E/DX2 ! ! A20 A(9,5,47) 107.1048 estimate D2E/DX2 ! ! A21 A(9,5,48) 108.7608 estimate D2E/DX2 ! ! A22 A(35,5,47) 111.1828 estimate D2E/DX2 ! ! A23 A(35,5,48) 110.5922 estimate D2E/DX2 ! ! A24 A(47,5,48) 108.1651 estimate D2E/DX2 ! ! A25 A(2,6,18) 120.1325 estimate D2E/DX2 ! ! A26 A(2,6,28) 121.1576 estimate D2E/DX2 ! ! A27 A(18,6,28) 118.7092 estimate D2E/DX2 ! ! A28 A(18,7,20) 120.5771 estimate D2E/DX2 ! ! A29 A(18,7,29) 114.1627 estimate D2E/DX2 ! ! A30 A(20,7,29) 125.2555 estimate D2E/DX2 ! ! A31 A(4,8,11) 116.233 estimate D2E/DX2 ! ! A32 A(4,8,33) 105.3666 estimate D2E/DX2 ! ! A33 A(4,8,49) 107.5164 estimate D2E/DX2 ! ! A34 A(11,8,33) 108.5038 estimate D2E/DX2 ! ! A35 A(11,8,49) 109.7254 estimate D2E/DX2 ! ! A36 A(33,8,49) 109.2765 estimate D2E/DX2 ! ! A37 A(5,9,12) 113.4517 estimate D2E/DX2 ! ! A38 A(5,9,34) 109.6664 estimate D2E/DX2 ! ! A39 A(5,9,50) 108.8872 estimate D2E/DX2 ! ! A40 A(12,9,34) 105.952 estimate D2E/DX2 ! ! A41 A(12,9,50) 110.7439 estimate D2E/DX2 ! ! A42 A(34,9,50) 107.9759 estimate D2E/DX2 ! ! A43 A(13,10,16) 107.1959 estimate D2E/DX2 ! ! A44 A(13,10,19) 115.5212 estimate D2E/DX2 ! ! A45 A(13,10,51) 108.4628 estimate D2E/DX2 ! ! A46 A(16,10,19) 110.3 estimate D2E/DX2 ! ! A47 A(16,10,51) 106.8293 estimate D2E/DX2 ! ! A48 A(19,10,51) 108.1891 estimate D2E/DX2 ! ! A49 A(8,11,13) 110.8475 estimate D2E/DX2 ! ! A50 A(8,11,22) 109.7891 estimate D2E/DX2 ! ! A51 A(8,11,52) 108.7734 estimate D2E/DX2 ! ! A52 A(13,11,22) 111.5021 estimate D2E/DX2 ! ! A53 A(13,11,52) 108.4644 estimate D2E/DX2 ! ! A54 A(22,11,52) 107.353 estimate D2E/DX2 ! ! A55 A(9,12,14) 103.8166 estimate D2E/DX2 ! ! A56 A(9,12,23) 110.7652 estimate D2E/DX2 ! ! A57 A(9,12,53) 112.0842 estimate D2E/DX2 ! ! A58 A(14,12,23) 115.2359 estimate D2E/DX2 ! ! A59 A(14,12,53) 108.8449 estimate D2E/DX2 ! ! A60 A(23,12,53) 106.2235 estimate D2E/DX2 ! ! A61 A(10,13,11) 111.413 estimate D2E/DX2 ! ! A62 A(10,13,24) 111.7461 estimate D2E/DX2 ! ! A63 A(10,13,54) 108.7176 estimate D2E/DX2 ! ! A64 A(11,13,24) 109.7792 estimate D2E/DX2 ! ! A65 A(11,13,54) 109.0441 estimate D2E/DX2 ! ! A66 A(24,13,54) 105.956 estimate D2E/DX2 ! ! A67 A(12,14,15) 104.8796 estimate D2E/DX2 ! ! A68 A(12,14,25) 113.128 estimate D2E/DX2 ! ! A69 A(12,14,55) 109.0602 estimate D2E/DX2 ! ! A70 A(15,14,25) 112.3036 estimate D2E/DX2 ! ! A71 A(15,14,55) 110.0961 estimate D2E/DX2 ! ! A72 A(25,14,55) 107.3498 estimate D2E/DX2 ! ! A73 A(14,15,20) 114.0395 estimate D2E/DX2 ! ! A74 A(14,15,34) 103.9627 estimate D2E/DX2 ! ! A75 A(14,15,56) 109.1019 estimate D2E/DX2 ! ! A76 A(20,15,34) 114.1995 estimate D2E/DX2 ! ! A77 A(20,15,56) 110.8522 estimate D2E/DX2 ! ! A78 A(34,15,56) 103.9916 estimate D2E/DX2 ! ! A79 A(10,16,33) 109.6148 estimate D2E/DX2 ! ! A80 A(10,16,36) 112.705 estimate D2E/DX2 ! ! A81 A(10,16,57) 108.6524 estimate D2E/DX2 ! ! A82 A(33,16,36) 106.3942 estimate D2E/DX2 ! ! A83 A(33,16,57) 110.7158 estimate D2E/DX2 ! ! A84 A(36,16,57) 108.7557 estimate D2E/DX2 ! ! A85 A(1,17,19) 121.351 estimate D2E/DX2 ! ! A86 A(1,17,30) 116.5563 estimate D2E/DX2 ! ! A87 A(19,17,30) 122.0811 estimate D2E/DX2 ! ! A88 A(6,18,7) 121.9054 estimate D2E/DX2 ! ! A89 A(6,18,58) 118.8786 estimate D2E/DX2 ! ! A90 A(7,18,58) 119.2156 estimate D2E/DX2 ! ! A91 A(10,19,17) 128.494 estimate D2E/DX2 ! ! A92 A(10,19,59) 115.8876 estimate D2E/DX2 ! ! A93 A(17,19,59) 115.5818 estimate D2E/DX2 ! ! A94 A(3,20,7) 117.7867 estimate D2E/DX2 ! ! A95 A(3,20,15) 119.1835 estimate D2E/DX2 ! ! A96 A(7,20,15) 123.0219 estimate D2E/DX2 ! ! A97 A(4,21,60) 105.7613 estimate D2E/DX2 ! ! A98 A(11,22,61) 105.014 estimate D2E/DX2 ! ! A99 A(12,23,62) 104.8357 estimate D2E/DX2 ! ! A100 A(13,24,63) 104.9791 estimate D2E/DX2 ! ! A101 A(14,25,64) 105.2006 estimate D2E/DX2 ! ! A102 A(38,26,65) 120.2013 estimate D2E/DX2 ! ! A103 A(39,27,66) 120.3086 estimate D2E/DX2 ! ! A104 A(8,33,16) 117.027 estimate D2E/DX2 ! ! A105 A(9,34,15) 107.9561 estimate D2E/DX2 ! ! A106 A(5,35,38) 126.1946 estimate D2E/DX2 ! ! A107 A(16,36,39) 128.5578 estimate D2E/DX2 ! ! A108 A(38,37,39) 129.6596 estimate D2E/DX2 ! ! A109 A(26,38,31) 108.9037 estimate D2E/DX2 ! ! A110 A(26,38,35) 110.5494 estimate D2E/DX2 ! ! A111 A(26,38,37) 110.7305 estimate D2E/DX2 ! ! A112 A(31,38,35) 108.2304 estimate D2E/DX2 ! ! A113 A(31,38,37) 113.7519 estimate D2E/DX2 ! ! A114 A(35,38,37) 104.5803 estimate D2E/DX2 ! ! A115 A(27,39,32) 107.1698 estimate D2E/DX2 ! ! A116 A(27,39,36) 109.8792 estimate D2E/DX2 ! ! A117 A(27,39,37) 108.7309 estimate D2E/DX2 ! ! A118 A(32,39,36) 112.8327 estimate D2E/DX2 ! ! A119 A(32,39,37) 110.998 estimate D2E/DX2 ! ! A120 A(36,39,37) 107.181 estimate D2E/DX2 ! ! D1 D(40,1,17,19) 121.4678 estimate D2E/DX2 ! ! D2 D(40,1,17,30) -57.3159 estimate D2E/DX2 ! ! D3 D(41,1,17,19) -119.2168 estimate D2E/DX2 ! ! D4 D(41,1,17,30) 61.9995 estimate D2E/DX2 ! ! D5 D(42,1,17,19) 1.9054 estimate D2E/DX2 ! ! D6 D(42,1,17,30) -176.8783 estimate D2E/DX2 ! ! D7 D(6,2,3,20) 0.0474 estimate D2E/DX2 ! ! D8 D(6,2,3,44) -179.855 estimate D2E/DX2 ! ! D9 D(43,2,3,20) 179.9685 estimate D2E/DX2 ! ! D10 D(43,2,3,44) 0.0661 estimate D2E/DX2 ! ! D11 D(3,2,6,18) 0.3601 estimate D2E/DX2 ! ! D12 D(3,2,6,28) -179.9524 estimate D2E/DX2 ! ! D13 D(43,2,6,18) -179.5606 estimate D2E/DX2 ! ! D14 D(43,2,6,28) 0.1269 estimate D2E/DX2 ! ! D15 D(2,3,20,7) -1.8889 estimate D2E/DX2 ! ! D16 D(2,3,20,15) 179.1036 estimate D2E/DX2 ! ! D17 D(44,3,20,7) 178.0089 estimate D2E/DX2 ! ! D18 D(44,3,20,15) -0.9986 estimate D2E/DX2 ! ! D19 D(21,4,8,11) 177.2169 estimate D2E/DX2 ! ! D20 D(21,4,8,33) 57.0613 estimate D2E/DX2 ! ! D21 D(21,4,8,49) -59.41 estimate D2E/DX2 ! ! D22 D(45,4,8,11) 57.3713 estimate D2E/DX2 ! ! D23 D(45,4,8,33) -62.7843 estimate D2E/DX2 ! ! D24 D(45,4,8,49) -179.2556 estimate D2E/DX2 ! ! D25 D(46,4,8,11) -63.1628 estimate D2E/DX2 ! ! D26 D(46,4,8,33) 176.6816 estimate D2E/DX2 ! ! D27 D(46,4,8,49) 60.2103 estimate D2E/DX2 ! ! D28 D(8,4,21,60) -178.8947 estimate D2E/DX2 ! ! D29 D(45,4,21,60) -57.5123 estimate D2E/DX2 ! ! D30 D(46,4,21,60) 60.1013 estimate D2E/DX2 ! ! D31 D(35,5,9,12) 178.1089 estimate D2E/DX2 ! ! D32 D(35,5,9,34) 59.8683 estimate D2E/DX2 ! ! D33 D(35,5,9,50) -58.0789 estimate D2E/DX2 ! ! D34 D(47,5,9,12) -60.4035 estimate D2E/DX2 ! ! D35 D(47,5,9,34) -178.6441 estimate D2E/DX2 ! ! D36 D(47,5,9,50) 63.4087 estimate D2E/DX2 ! ! D37 D(48,5,9,12) 56.2768 estimate D2E/DX2 ! ! D38 D(48,5,9,34) -61.9638 estimate D2E/DX2 ! ! D39 D(48,5,9,50) -179.911 estimate D2E/DX2 ! ! D40 D(9,5,35,38) -179.0306 estimate D2E/DX2 ! ! D41 D(47,5,35,38) 61.9075 estimate D2E/DX2 ! ! D42 D(48,5,35,38) -58.2759 estimate D2E/DX2 ! ! D43 D(2,6,18,7) 1.179 estimate D2E/DX2 ! ! D44 D(2,6,18,58) -179.0636 estimate D2E/DX2 ! ! D45 D(28,6,18,7) -178.5161 estimate D2E/DX2 ! ! D46 D(28,6,18,58) 1.2414 estimate D2E/DX2 ! ! D47 D(20,7,18,6) -3.1282 estimate D2E/DX2 ! ! D48 D(20,7,18,58) 177.1151 estimate D2E/DX2 ! ! D49 D(29,7,18,6) 176.1249 estimate D2E/DX2 ! ! D50 D(29,7,18,58) -3.6318 estimate D2E/DX2 ! ! D51 D(18,7,20,3) 3.4011 estimate D2E/DX2 ! ! D52 D(18,7,20,15) -177.6325 estimate D2E/DX2 ! ! D53 D(29,7,20,3) -175.7644 estimate D2E/DX2 ! ! D54 D(29,7,20,15) 3.2021 estimate D2E/DX2 ! ! D55 D(4,8,11,13) -170.5764 estimate D2E/DX2 ! ! D56 D(4,8,11,22) 65.7921 estimate D2E/DX2 ! ! D57 D(4,8,11,52) -51.4074 estimate D2E/DX2 ! ! D58 D(33,8,11,13) -52.123 estimate D2E/DX2 ! ! D59 D(33,8,11,22) -175.7544 estimate D2E/DX2 ! ! D60 D(33,8,11,52) 67.046 estimate D2E/DX2 ! ! D61 D(49,8,11,13) 67.2057 estimate D2E/DX2 ! ! D62 D(49,8,11,22) -56.4257 estimate D2E/DX2 ! ! D63 D(49,8,11,52) -173.6252 estimate D2E/DX2 ! ! D64 D(4,8,33,16) -175.4854 estimate D2E/DX2 ! ! D65 D(11,8,33,16) 59.3887 estimate D2E/DX2 ! ! D66 D(49,8,33,16) -60.2214 estimate D2E/DX2 ! ! D67 D(5,9,12,14) -137.1034 estimate D2E/DX2 ! ! D68 D(5,9,12,23) 98.6469 estimate D2E/DX2 ! ! D69 D(5,9,12,53) -19.7967 estimate D2E/DX2 ! ! D70 D(34,9,12,14) -16.7363 estimate D2E/DX2 ! ! D71 D(34,9,12,23) -140.986 estimate D2E/DX2 ! ! D72 D(34,9,12,53) 100.5703 estimate D2E/DX2 ! ! D73 D(50,9,12,14) 100.1028 estimate D2E/DX2 ! ! D74 D(50,9,12,23) -24.1469 estimate D2E/DX2 ! ! D75 D(50,9,12,53) -142.5906 estimate D2E/DX2 ! ! D76 D(5,9,34,15) 157.4513 estimate D2E/DX2 ! ! D77 D(12,9,34,15) 34.6511 estimate D2E/DX2 ! ! D78 D(50,9,34,15) -84.0357 estimate D2E/DX2 ! ! D79 D(16,10,13,11) -54.7491 estimate D2E/DX2 ! ! D80 D(16,10,13,24) -177.9625 estimate D2E/DX2 ! ! D81 D(16,10,13,54) 65.4452 estimate D2E/DX2 ! ! D82 D(19,10,13,11) -178.129 estimate D2E/DX2 ! ! D83 D(19,10,13,24) 58.6575 estimate D2E/DX2 ! ! D84 D(19,10,13,54) -57.9347 estimate D2E/DX2 ! ! D85 D(51,10,13,11) 60.2649 estimate D2E/DX2 ! ! D86 D(51,10,13,24) -62.9485 estimate D2E/DX2 ! ! D87 D(51,10,13,54) -179.5408 estimate D2E/DX2 ! ! D88 D(13,10,16,33) 56.9067 estimate D2E/DX2 ! ! D89 D(13,10,16,36) 175.1954 estimate D2E/DX2 ! ! D90 D(13,10,16,57) -64.2003 estimate D2E/DX2 ! ! D91 D(19,10,16,33) -176.5557 estimate D2E/DX2 ! ! D92 D(19,10,16,36) -58.267 estimate D2E/DX2 ! ! D93 D(19,10,16,57) 62.3373 estimate D2E/DX2 ! ! D94 D(51,10,16,33) -59.1939 estimate D2E/DX2 ! ! D95 D(51,10,16,36) 59.0948 estimate D2E/DX2 ! ! D96 D(51,10,16,57) 179.699 estimate D2E/DX2 ! ! D97 D(13,10,19,17) -82.9131 estimate D2E/DX2 ! ! D98 D(13,10,19,59) 99.4031 estimate D2E/DX2 ! ! D99 D(16,10,19,17) 155.3576 estimate D2E/DX2 ! ! D100 D(16,10,19,59) -22.3262 estimate D2E/DX2 ! ! D101 D(51,10,19,17) 38.8399 estimate D2E/DX2 ! ! D102 D(51,10,19,59) -138.8439 estimate D2E/DX2 ! ! D103 D(8,11,13,10) 53.6127 estimate D2E/DX2 ! ! D104 D(8,11,13,24) 177.9414 estimate D2E/DX2 ! ! D105 D(8,11,13,54) -66.389 estimate D2E/DX2 ! ! D106 D(22,11,13,10) 176.2554 estimate D2E/DX2 ! ! D107 D(22,11,13,24) -59.416 estimate D2E/DX2 ! ! D108 D(22,11,13,54) 56.2537 estimate D2E/DX2 ! ! D109 D(52,11,13,10) -65.7421 estimate D2E/DX2 ! ! D110 D(52,11,13,24) 58.5865 estimate D2E/DX2 ! ! D111 D(52,11,13,54) 174.2562 estimate D2E/DX2 ! ! D112 D(8,11,22,61) -173.9568 estimate D2E/DX2 ! ! D113 D(13,11,22,61) 62.7958 estimate D2E/DX2 ! ! D114 D(52,11,22,61) -55.8727 estimate D2E/DX2 ! ! D115 D(9,12,14,15) -5.197 estimate D2E/DX2 ! ! D116 D(9,12,14,25) -127.9136 estimate D2E/DX2 ! ! D117 D(9,12,14,55) 112.7035 estimate D2E/DX2 ! ! D118 D(23,12,14,15) 116.1044 estimate D2E/DX2 ! ! D119 D(23,12,14,25) -6.6122 estimate D2E/DX2 ! ! D120 D(23,12,14,55) -125.9951 estimate D2E/DX2 ! ! D121 D(53,12,14,15) -124.7374 estimate D2E/DX2 ! ! D122 D(53,12,14,25) 112.546 estimate D2E/DX2 ! ! D123 D(53,12,14,55) -6.8369 estimate D2E/DX2 ! ! D124 D(9,12,23,62) -60.6547 estimate D2E/DX2 ! ! D125 D(14,12,23,62) -178.1107 estimate D2E/DX2 ! ! D126 D(53,12,23,62) 61.2893 estimate D2E/DX2 ! ! D127 D(10,13,24,63) -172.803 estimate D2E/DX2 ! ! D128 D(11,13,24,63) 63.062 estimate D2E/DX2 ! ! D129 D(54,13,24,63) -54.549 estimate D2E/DX2 ! ! D130 D(12,14,15,20) 150.2361 estimate D2E/DX2 ! ! D131 D(12,14,15,34) 25.2472 estimate D2E/DX2 ! ! D132 D(12,14,15,56) -85.2258 estimate D2E/DX2 ! ! D133 D(25,14,15,20) -86.5155 estimate D2E/DX2 ! ! D134 D(25,14,15,34) 148.4955 estimate D2E/DX2 ! ! D135 D(25,14,15,56) 38.0225 estimate D2E/DX2 ! ! D136 D(55,14,15,20) 33.0419 estimate D2E/DX2 ! ! D137 D(55,14,15,34) -91.947 estimate D2E/DX2 ! ! D138 D(55,14,15,56) 157.58 estimate D2E/DX2 ! ! D139 D(12,14,25,64) 179.6907 estimate D2E/DX2 ! ! D140 D(15,14,25,64) 61.2001 estimate D2E/DX2 ! ! D141 D(55,14,25,64) -59.947 estimate D2E/DX2 ! ! D142 D(14,15,20,3) 91.9141 estimate D2E/DX2 ! ! D143 D(14,15,20,7) -87.0386 estimate D2E/DX2 ! ! D144 D(34,15,20,3) -148.7373 estimate D2E/DX2 ! ! D145 D(34,15,20,7) 32.31 estimate D2E/DX2 ! ! D146 D(56,15,20,3) -31.683 estimate D2E/DX2 ! ! D147 D(56,15,20,7) 149.3642 estimate D2E/DX2 ! ! D148 D(14,15,34,9) -37.602 estimate D2E/DX2 ! ! D149 D(20,15,34,9) -162.4884 estimate D2E/DX2 ! ! D150 D(56,15,34,9) 76.57 estimate D2E/DX2 ! ! D151 D(10,16,33,8) -63.2786 estimate D2E/DX2 ! ! D152 D(36,16,33,8) 174.5821 estimate D2E/DX2 ! ! D153 D(57,16,33,8) 56.5742 estimate D2E/DX2 ! ! D154 D(10,16,36,39) 178.3368 estimate D2E/DX2 ! ! D155 D(33,16,36,39) -61.5032 estimate D2E/DX2 ! ! D156 D(57,16,36,39) 57.7917 estimate D2E/DX2 ! ! D157 D(1,17,19,10) -162.6762 estimate D2E/DX2 ! ! D158 D(1,17,19,59) 15.0135 estimate D2E/DX2 ! ! D159 D(30,17,19,10) 16.0397 estimate D2E/DX2 ! ! D160 D(30,17,19,59) -166.2706 estimate D2E/DX2 ! ! D161 D(65,26,38,31) 39.9056 estimate D2E/DX2 ! ! D162 D(65,26,38,35) -78.879 estimate D2E/DX2 ! ! D163 D(65,26,38,37) 165.6959 estimate D2E/DX2 ! ! D164 D(66,27,39,32) -38.3147 estimate D2E/DX2 ! ! D165 D(66,27,39,36) -161.2436 estimate D2E/DX2 ! ! D166 D(66,27,39,37) 81.7377 estimate D2E/DX2 ! ! D167 D(5,35,38,26) -170.6879 estimate D2E/DX2 ! ! D168 D(5,35,38,31) 70.1194 estimate D2E/DX2 ! ! D169 D(5,35,38,37) -51.4712 estimate D2E/DX2 ! ! D170 D(16,36,39,27) 77.4685 estimate D2E/DX2 ! ! D171 D(16,36,39,32) -42.0588 estimate D2E/DX2 ! ! D172 D(16,36,39,37) -164.548 estimate D2E/DX2 ! ! D173 D(39,37,38,26) -78.9659 estimate D2E/DX2 ! ! D174 D(39,37,38,31) 44.0595 estimate D2E/DX2 ! ! D175 D(39,37,38,35) 161.9397 estimate D2E/DX2 ! ! D176 D(38,37,39,27) 179.6117 estimate D2E/DX2 ! ! D177 D(38,37,39,32) -62.7405 estimate D2E/DX2 ! ! D178 D(38,37,39,36) 60.8829 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 376 maximum allowed number of steps= 396. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910849 4.330621 -0.946485 2 6 0 8.578055 1.497754 -0.139232 3 6 0 7.686988 0.655289 -0.697896 4 6 0 -6.840826 -2.606402 0.465235 5 6 0 2.075913 -1.266434 -0.244689 6 6 0 8.216824 2.103827 1.028970 7 6 0 6.204748 1.006865 1.025099 8 6 0 -6.278655 -1.192005 0.737004 9 6 0 3.443678 -1.323031 -0.945869 10 6 0 -4.857099 1.210134 -0.325951 11 6 0 -7.084405 -0.005258 0.137209 12 6 0 4.300393 -2.539872 -0.526278 13 6 0 -6.292130 1.331406 0.278272 14 6 0 5.714629 -1.950081 -0.345600 15 6 0 5.592132 -0.477241 -0.802424 16 6 0 -4.169840 -0.006328 0.360788 17 6 0 -4.026811 3.411221 -0.970343 18 7 0 7.049523 1.852926 1.565950 19 7 0 -4.051549 2.355910 -0.208009 20 7 0 6.489750 0.409635 -0.145903 21 8 0 -5.976783 -3.600328 1.012764 22 8 0 -8.361712 0.076096 0.763545 23 8 0 4.196739 -3.587468 -1.488989 24 8 0 -7.028763 2.393916 -0.320171 25 8 0 6.714543 -2.660435 -1.072004 26 8 0 -0.429414 1.326304 -0.910404 27 8 0 -2.439744 -2.584535 -0.262763 28 8 0 8.969017 2.881398 1.596617 29 8 0 5.188667 0.823327 1.683231 30 8 0 -4.929380 3.665997 -1.757927 31 8 0 0.197151 0.623489 1.239884 32 8 0 -1.910673 -1.437895 1.685084 33 8 0 -4.967712 -1.187859 0.161839 34 8 0 4.208507 -0.167083 -0.601567 35 8 0 1.393790 -0.172677 -0.613757 36 8 0 -2.968728 -0.273552 -0.149100 37 8 0 -0.747116 -0.964619 -0.333618 38 15 0 0.077910 0.217898 -0.139702 39 15 0 -2.020085 -1.305034 0.252539 40 1 0 -2.472802 4.400079 -1.945278 41 1 0 -3.242119 5.326625 -0.646402 42 1 0 -2.118329 4.017227 -0.263843 43 1 0 9.462194 1.667709 -0.562802 44 1 0 7.963070 0.217148 -1.549461 45 1 0 -6.931335 -2.787309 -0.608275 46 1 0 -7.823889 -2.720642 0.923939 47 1 0 1.536025 -2.180489 -0.516979 48 1 0 2.235121 -1.273807 0.839698 49 1 0 -6.197535 -1.072506 1.822749 50 1 0 3.286828 -1.314143 -2.031307 51 1 0 -4.948248 0.963909 -1.390592 52 1 0 -7.254224 -0.196894 -0.926818 53 1 0 3.970647 -2.966528 0.426862 54 1 0 -6.206083 1.585391 1.339846 55 1 0 5.987606 -1.993900 0.713668 56 1 0 5.720245 -0.427006 -1.893812 57 1 0 -4.058446 0.211523 1.431593 58 1 0 6.814141 2.288901 2.361361 59 1 0 -3.430498 2.348559 0.492371 60 1 0 -6.385559 -4.461909 0.787207 61 1 0 -8.841912 0.773969 0.271098 62 1 0 3.244054 -3.823450 -1.502039 63 1 0 -7.854554 2.456795 0.204650 64 1 0 7.552795 -2.191330 -0.880830 65 1 0 -0.147997 2.144147 -0.747858 66 1 0 -2.124253 -3.329728 0.086248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1804012 0.0305374 0.0274847 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5380.9364680585 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.62166385 A.U. after 15 cycles Convg = 0.8713D-08 -V/T = 2.0055 S**2 = 0.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.22770 -77.22695 -19.23499 -19.21532 -19.20795 Alpha occ. eigenvalues -- -19.19832 -19.18834 -19.17707 -19.17646 -19.17314 Alpha occ. eigenvalues -- -19.17229 -19.16977 -19.16156 -19.14659 -19.11420 Alpha occ. eigenvalues -- -19.10445 -19.08748 -19.05792 -19.05434 -14.43152 Alpha occ. eigenvalues -- -14.38577 -14.36121 -10.33387 -10.32871 -10.31146 Alpha occ. eigenvalues -- -10.28380 -10.27445 -10.27184 -10.26920 -10.26892 Alpha occ. eigenvalues -- -10.26783 -10.26527 -10.25845 -10.25568 -10.25530 Alpha occ. eigenvalues -- -10.24882 -10.24085 -10.19818 -10.18913 -6.68887 Alpha occ. eigenvalues -- -6.68796 -4.85294 -4.85179 -4.85166 -4.85074 Alpha occ. eigenvalues -- -4.84808 -4.84737 -1.23480 -1.17929 -1.14405 Alpha occ. eigenvalues -- -1.12560 -1.12010 -1.11478 -1.07894 -1.05714 Alpha occ. eigenvalues -- -1.04913 -1.04437 -1.04208 -1.03597 -1.03563 Alpha occ. eigenvalues -- -1.02317 -1.01503 -1.01138 -0.95676 -0.95016 Alpha occ. eigenvalues -- -0.94267 -0.93807 -0.83663 -0.81946 -0.81034 Alpha occ. eigenvalues -- -0.79356 -0.78821 -0.76984 -0.75182 -0.74491 Alpha occ. eigenvalues -- -0.72997 -0.71693 -0.69032 -0.67680 -0.66786 Alpha occ. eigenvalues -- -0.65921 -0.64759 -0.63611 -0.62742 -0.61722 Alpha occ. eigenvalues -- -0.61469 -0.60199 -0.59631 -0.59156 -0.58876 Alpha occ. eigenvalues -- -0.56969 -0.55972 -0.55834 -0.54733 -0.54122 Alpha occ. eigenvalues -- -0.52987 -0.52522 -0.52136 -0.51705 -0.51511 Alpha occ. eigenvalues -- -0.50945 -0.49792 -0.49746 -0.48919 -0.48482 Alpha occ. eigenvalues -- -0.48042 -0.47894 -0.47591 -0.47156 -0.46855 Alpha occ. eigenvalues -- -0.46228 -0.45590 -0.45436 -0.45356 -0.44384 Alpha occ. eigenvalues -- -0.44002 -0.42883 -0.42458 -0.42339 -0.42158 Alpha occ. eigenvalues -- -0.41422 -0.41320 -0.40469 -0.40307 -0.40232 Alpha occ. eigenvalues -- -0.39483 -0.39085 -0.38865 -0.38573 -0.38103 Alpha occ. eigenvalues -- -0.37965 -0.37101 -0.36514 -0.36300 -0.36193 Alpha occ. eigenvalues -- -0.35132 -0.34154 -0.34050 -0.33190 -0.32950 Alpha occ. eigenvalues -- -0.32514 -0.30636 -0.30585 -0.29097 -0.28707 Alpha occ. eigenvalues -- -0.28638 -0.27721 -0.27173 -0.26917 -0.26855 Alpha occ. eigenvalues -- -0.26789 -0.26464 -0.25921 -0.25147 -0.25104 Alpha occ. eigenvalues -- -0.24641 -0.24502 -0.22920 Alpha virt. eigenvalues -- -0.05325 0.00731 0.02259 0.02349 0.03117 Alpha virt. eigenvalues -- 0.03731 0.04781 0.05980 0.06125 0.06742 Alpha virt. eigenvalues -- 0.07368 0.07921 0.08492 0.09845 0.10115 Alpha virt. eigenvalues -- 0.10637 0.11546 0.11746 0.11925 0.12260 Alpha virt. eigenvalues -- 0.12675 0.12842 0.13250 0.13450 0.13647 Alpha virt. eigenvalues -- 0.14284 0.14684 0.14988 0.15544 0.15760 Alpha virt. eigenvalues -- 0.16488 0.16701 0.16978 0.17251 0.17614 Alpha virt. eigenvalues -- 0.17713 0.18374 0.18606 0.19348 0.19589 Alpha virt. eigenvalues -- 0.19825 0.20054 0.20747 0.20873 0.21631 Alpha virt. eigenvalues -- 0.21711 0.22317 0.22711 0.23495 0.23947 Alpha virt. eigenvalues -- 0.24148 0.24636 0.25267 0.25476 0.25849 Alpha virt. eigenvalues -- 0.26670 0.26942 0.27220 0.27420 0.28495 Alpha virt. eigenvalues -- 0.28580 0.29086 0.30494 0.30944 0.32443 Alpha virt. eigenvalues -- 0.33327 0.34434 0.35119 0.35449 0.36348 Alpha virt. eigenvalues -- 0.38195 0.38957 0.39859 0.40671 0.41941 Alpha virt. eigenvalues -- 0.43486 0.44825 0.45930 0.46551 0.47817 Alpha virt. eigenvalues -- 0.48714 0.49371 0.50313 0.51381 0.52295 Alpha virt. eigenvalues -- 0.52699 0.52857 0.53675 0.53804 0.53973 Alpha virt. eigenvalues -- 0.54484 0.54965 0.56195 0.56429 0.56620 Alpha virt. eigenvalues -- 0.56805 0.57204 0.58002 0.58480 0.58702 Alpha virt. eigenvalues -- 0.58849 0.59944 0.60302 0.61109 0.61777 Alpha virt. eigenvalues -- 0.62155 0.62674 0.63158 0.63480 0.63805 Alpha virt. eigenvalues -- 0.64506 0.65391 0.65903 0.66037 0.66468 Alpha virt. eigenvalues -- 0.66951 0.67716 0.67810 0.69022 0.69349 Alpha virt. eigenvalues -- 0.69561 0.70466 0.70811 0.71264 0.72861 Alpha virt. eigenvalues -- 0.73447 0.74054 0.75848 0.75997 0.77178 Alpha virt. eigenvalues -- 0.77444 0.77825 0.78157 0.78579 0.78730 Alpha virt. eigenvalues -- 0.79152 0.79844 0.80033 0.80526 0.80533 Alpha virt. eigenvalues -- 0.81141 0.81693 0.82266 0.82608 0.83312 Alpha virt. eigenvalues -- 0.83402 0.84045 0.84311 0.84624 0.84790 Alpha virt. eigenvalues -- 0.85409 0.85809 0.86155 0.87035 0.87275 Alpha virt. eigenvalues -- 0.87866 0.88235 0.88544 0.89272 0.89581 Alpha virt. eigenvalues -- 0.89973 0.90571 0.90800 0.90946 0.91337 Alpha virt. eigenvalues -- 0.91723 0.92501 0.92578 0.92875 0.93311 Alpha virt. eigenvalues -- 0.94066 0.94405 0.95287 0.96264 0.96804 Alpha virt. eigenvalues -- 0.97278 0.97379 0.97588 0.97920 0.98813 Alpha virt. eigenvalues -- 0.99230 0.99956 1.00894 1.02092 1.02300 Alpha virt. eigenvalues -- 1.02871 1.03183 1.03257 1.04025 1.04268 Alpha virt. eigenvalues -- 1.04797 1.05222 1.05679 1.06609 1.07092 Alpha virt. eigenvalues -- 1.08219 1.08783 1.09003 1.09816 1.10392 Alpha virt. eigenvalues -- 1.10919 1.12183 1.12329 1.12451 1.13094 Alpha virt. eigenvalues -- 1.13946 1.14571 1.14760 1.14978 1.15862 Alpha virt. eigenvalues -- 1.16994 1.17526 1.18225 1.19178 1.20579 Alpha virt. eigenvalues -- 1.21252 1.21627 1.22464 1.23087 1.23489 Alpha virt. eigenvalues -- 1.24473 1.24782 1.26028 1.27053 1.27346 Alpha virt. eigenvalues -- 1.28213 1.28986 1.29706 1.30643 1.31712 Alpha virt. eigenvalues -- 1.32122 1.32416 1.32733 1.33240 1.33581 Alpha virt. eigenvalues -- 1.34672 1.35333 1.35785 1.36723 1.37947 Alpha virt. eigenvalues -- 1.38254 1.38705 1.38838 1.40388 1.41025 Alpha virt. eigenvalues -- 1.41317 1.41668 1.42551 1.42982 1.43860 Alpha virt. eigenvalues -- 1.44134 1.46320 1.47287 1.47417 1.48560 Alpha virt. eigenvalues -- 1.49543 1.49981 1.51632 1.53414 1.55017 Alpha virt. eigenvalues -- 1.55371 1.55840 1.56695 1.57054 1.57291 Alpha virt. eigenvalues -- 1.59545 1.60035 1.61619 1.61948 1.62715 Alpha virt. eigenvalues -- 1.64173 1.64733 1.65371 1.66560 1.66959 Alpha virt. eigenvalues -- 1.67664 1.68462 1.68729 1.70737 1.70905 Alpha virt. eigenvalues -- 1.71856 1.72313 1.72500 1.73278 1.74468 Alpha virt. eigenvalues -- 1.74733 1.74954 1.75981 1.76324 1.76913 Alpha virt. eigenvalues -- 1.77572 1.77739 1.78874 1.79047 1.79730 Alpha virt. eigenvalues -- 1.80145 1.81708 1.81981 1.82244 1.82604 Alpha virt. eigenvalues -- 1.82912 1.83034 1.83361 1.84283 1.84729 Alpha virt. eigenvalues -- 1.85427 1.86766 1.86872 1.87427 1.87807 Alpha virt. eigenvalues -- 1.88244 1.89097 1.89523 1.90117 1.90244 Alpha virt. eigenvalues -- 1.90456 1.90731 1.91504 1.91976 1.92394 Alpha virt. eigenvalues -- 1.92620 1.93010 1.93414 1.94399 1.95314 Alpha virt. eigenvalues -- 1.96544 1.98354 1.98673 1.99143 2.00538 Alpha virt. eigenvalues -- 2.00919 2.01841 2.02106 2.03270 2.03802 Alpha virt. eigenvalues -- 2.04258 2.04551 2.05308 2.05687 2.06333 Alpha virt. eigenvalues -- 2.06833 2.07986 2.08658 2.09409 2.09692 Alpha virt. eigenvalues -- 2.10151 2.10726 2.11649 2.12105 2.12684 Alpha virt. eigenvalues -- 2.13676 2.15614 2.16433 2.17287 2.18248 Alpha virt. eigenvalues -- 2.20282 2.20798 2.21451 2.21859 2.22787 Alpha virt. eigenvalues -- 2.23058 2.23575 2.24786 2.25198 2.25491 Alpha virt. eigenvalues -- 2.26305 2.26836 2.28170 2.28444 2.30040 Alpha virt. eigenvalues -- 2.30295 2.31311 2.32746 2.33425 2.34470 Alpha virt. eigenvalues -- 2.34960 2.35673 2.36184 2.37391 2.38129 Alpha virt. eigenvalues -- 2.38425 2.39809 2.40015 2.41887 2.42831 Alpha virt. eigenvalues -- 2.43022 2.43479 2.45784 2.45829 2.48366 Alpha virt. eigenvalues -- 2.49298 2.50136 2.50233 2.50627 2.53816 Alpha virt. eigenvalues -- 2.54221 2.55097 2.56860 2.57181 2.58611 Alpha virt. eigenvalues -- 2.59232 2.59758 2.60243 2.60944 2.61657 Alpha virt. eigenvalues -- 2.62648 2.63509 2.65905 2.67119 2.67744 Alpha virt. eigenvalues -- 2.68709 2.70268 2.70867 2.71418 2.72936 Alpha virt. eigenvalues -- 2.73429 2.75501 2.76537 2.77841 2.78588 Alpha virt. eigenvalues -- 2.79734 2.81084 2.82535 2.83230 2.83740 Alpha virt. eigenvalues -- 2.84719 2.85613 2.87345 2.88814 2.89541 Alpha virt. eigenvalues -- 2.90971 2.92073 2.94336 2.95150 2.95948 Alpha virt. eigenvalues -- 2.96859 2.98735 2.99923 3.00349 3.01966 Alpha virt. eigenvalues -- 3.03111 3.03676 3.04428 3.07284 3.10437 Alpha virt. eigenvalues -- 3.13936 3.21272 3.28387 3.32963 3.42929 Alpha virt. eigenvalues -- 3.48311 3.61492 3.67350 3.75044 3.76575 Alpha virt. eigenvalues -- 3.81126 3.84006 3.87099 3.88699 3.94726 Alpha virt. eigenvalues -- 3.96877 3.99136 4.02946 4.04577 4.07008 Alpha virt. eigenvalues -- 4.09372 4.09850 4.10731 4.14361 4.15547 Alpha virt. eigenvalues -- 4.18924 4.19698 4.22773 4.25833 4.26974 Alpha virt. eigenvalues -- 4.29386 4.34255 4.35802 4.38639 4.40316 Alpha virt. eigenvalues -- 4.46884 4.49206 4.54134 4.54553 4.64331 Alpha virt. eigenvalues -- 4.65860 4.68697 4.72084 4.80442 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.532362 2 C -0.227003 3 C 0.086697 4 C -0.039378 5 C -0.063334 6 C 0.609142 7 C 0.771885 8 C 0.120071 9 C 0.109172 10 C 0.007658 11 C 0.100575 12 C 0.086360 13 C 0.110539 14 C 0.090703 15 C 0.265752 16 C 0.353408 17 C 0.584589 18 N -0.607992 19 N -0.576029 20 N -0.504348 21 O -0.613668 22 O -0.632706 23 O -0.610676 24 O -0.597092 25 O -0.608613 26 O -0.507805 27 O -0.485136 28 O -0.538433 29 O -0.519577 30 O -0.505841 31 O -0.562652 32 O -0.573851 33 O -0.502440 34 O -0.493998 35 O -0.346589 36 O -0.411257 37 O -0.321917 38 P 0.866709 39 P 0.857310 40 H 0.191002 41 H 0.193485 42 H 0.124328 43 H 0.156323 44 H 0.174543 45 H 0.128613 46 H 0.146678 47 H 0.127529 48 H 0.203589 49 H 0.153331 50 H 0.145016 51 H 0.178151 52 H 0.137218 53 H 0.149457 54 H 0.122033 55 H 0.160777 56 H 0.165537 57 H 0.162114 58 H 0.352711 59 H 0.330249 60 H 0.392610 61 H 0.387503 62 H 0.393417 63 H 0.378915 64 H 0.395114 65 H 0.460471 66 H 0.451415 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023547 2 C -0.070680 3 C 0.261240 4 C 0.235914 5 C 0.267783 6 C 0.609142 7 C 0.771885 8 C 0.273401 9 C 0.254189 10 C 0.185809 11 C 0.237793 12 C 0.235817 13 C 0.232572 14 C 0.251480 15 C 0.431288 16 C 0.515522 17 C 0.584589 18 N -0.255281 19 N -0.245780 20 N -0.504348 21 O -0.221059 22 O -0.245203 23 O -0.217260 24 O -0.218176 25 O -0.213499 26 O -0.047334 27 O -0.033721 28 O -0.538433 29 O -0.519577 30 O -0.505841 31 O -0.562652 32 O -0.573851 33 O -0.502440 34 O -0.493998 35 O -0.346589 36 O -0.411257 37 O -0.321917 38 P 0.866709 39 P 0.857310 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 36129.7851 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6098 Y= -4.1416 Z= -5.1745 Tot= 6.8206 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.218352613 RMS 0.030134661 Step number 1 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00262 0.00283 0.00493 0.00545 Eigenvalues --- 0.00952 0.01301 0.01341 0.01344 0.01354 Eigenvalues --- 0.01362 0.01365 0.01395 0.01479 0.01618 Eigenvalues --- 0.02028 0.02123 0.02166 0.02475 0.02490 Eigenvalues --- 0.02586 0.02592 0.02624 0.02666 0.02668 Eigenvalues --- 0.02698 0.02739 0.02815 0.02873 0.02905 Eigenvalues --- 0.02987 0.03013 0.03592 0.04024 0.04169 Eigenvalues --- 0.04193 0.04514 0.04753 0.04791 0.04958 Eigenvalues --- 0.04977 0.05046 0.05154 0.05161 0.05280 Eigenvalues --- 0.05286 0.05294 0.05333 0.05368 0.05500 Eigenvalues --- 0.05500 0.05506 0.05608 0.05676 0.05715 Eigenvalues --- 0.05795 0.06117 0.06138 0.06234 0.06367 Eigenvalues --- 0.06801 0.07198 0.07488 0.07810 0.07854 Eigenvalues --- 0.08245 0.08639 0.09413 0.10741 0.11346 Eigenvalues --- 0.11524 0.11565 0.11618 0.13518 0.13610 Eigenvalues --- 0.13649 0.13809 0.13949 0.14553 0.14671 Eigenvalues --- 0.14833 0.15489 0.15489 0.15715 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16662 0.16867 Eigenvalues --- 0.17269 0.18828 0.19185 0.19264 0.19886 Eigenvalues --- 0.20290 0.22002 0.22041 0.22072 0.22122 Eigenvalues --- 0.22283 0.22381 0.22562 0.22697 0.23469 Eigenvalues --- 0.24604 0.24995 0.24996 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25621 Eigenvalues --- 0.25950 0.26127 0.26243 0.27169 0.27228 Eigenvalues --- 0.27979 0.27986 0.28691 0.33679 0.33859 Eigenvalues --- 0.34044 0.34068 0.34124 0.34133 0.34206 Eigenvalues --- 0.34230 0.34250 0.34269 0.34309 0.34487 Eigenvalues --- 0.34536 0.34591 0.34617 0.34719 0.38152 Eigenvalues --- 0.38444 0.38759 0.38967 0.39278 0.41491 Eigenvalues --- 0.41530 0.41640 0.41726 0.41764 0.42098 Eigenvalues --- 0.44710 0.48279 0.48581 0.48656 0.51082 Eigenvalues --- 0.51294 0.51395 0.51404 0.51412 0.51497 Eigenvalues --- 0.54380 0.56243 0.57021 0.59050 0.60705 Eigenvalues --- 0.60948 0.61700 0.63620 0.66615 0.76538 Eigenvalues --- 0.76947 0.92538 0.93342 0.93444 0.93802 Eigenvalues --- 0.94619 0.94974 0.99178 0.99205 0.99511 Eigenvalues --- 0.99513 0.996981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=2.149D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.171D+00. Angle between NR and scaled steps= 59.68 degrees. Angle between quadratic step and forces= 8.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09985566 RMS(Int)= 0.00063886 Iteration 2 RMS(Cart)= 0.00219429 RMS(Int)= 0.00003860 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00003859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73276 0.05046 0.00000 0.03238 0.03238 2.76513 R2 2.06516 0.00025 0.00000 0.00016 0.00016 2.06533 R3 2.06302 0.00118 0.00000 0.00078 0.00078 2.06379 R4 2.06344 0.00624 0.00000 0.00411 0.00411 2.06756 R5 2.54647 0.01696 0.00000 0.00905 0.00901 2.55548 R6 2.57898 0.07929 0.00000 0.04690 0.04690 2.62588 R7 1.88025 0.07753 0.00000 0.04679 0.04679 1.92705 R8 2.53422 0.05038 0.00000 0.02819 0.02815 2.56237 R9 1.88343 0.08027 0.00000 0.04854 0.04854 1.93198 R10 2.92170 -0.01628 0.00000 -0.01122 -0.01122 2.91048 R11 2.69526 0.00127 0.00000 0.00080 0.00080 2.69606 R12 2.06434 0.00558 0.00000 0.00368 0.00368 2.06802 R13 2.06134 0.00532 0.00000 0.00351 0.00351 2.06484 R14 2.90652 -0.00717 0.00000 -0.00492 -0.00492 2.90160 R15 2.53379 0.06469 0.00000 0.03715 0.03715 2.57094 R16 2.07106 0.00454 0.00000 0.00300 0.00300 2.07406 R17 2.07121 0.00138 0.00000 0.00091 0.00091 2.07212 R18 2.47395 0.09100 0.00000 0.05077 0.05082 2.52477 R19 2.30874 0.03525 0.00000 0.01665 0.01665 2.32539 R20 2.47978 0.08547 0.00000 0.04795 0.04800 2.52778 R21 2.54177 0.05584 0.00000 0.03228 0.03228 2.57405 R22 2.31385 0.01604 0.00000 0.00762 0.00762 2.32147 R23 2.93812 -0.01542 0.00000 -0.01067 -0.01067 2.92745 R24 2.70528 -0.00335 0.00000 -0.00216 -0.00216 2.70312 R25 2.06984 0.00379 0.00000 0.00251 0.00251 2.07234 R26 2.92189 0.00066 0.00000 0.00055 0.00055 2.92243 R27 2.69889 -0.00081 0.00000 -0.00058 -0.00058 2.69830 R28 2.07255 0.00320 0.00000 0.00211 0.00211 2.07467 R29 2.95131 -0.00925 0.00000 -0.00640 -0.00640 2.94491 R30 2.94198 -0.00917 0.00000 -0.00637 -0.00637 2.93561 R31 2.65614 0.03315 0.00000 0.02049 0.02049 2.67663 R32 2.07216 0.00065 0.00000 0.00043 0.00043 2.07259 R33 2.94838 -0.00970 0.00000 -0.00662 -0.00663 2.94175 R34 2.69273 0.00250 0.00000 0.00157 0.00157 2.69430 R35 2.06812 0.00420 0.00000 0.00278 0.00278 2.07090 R36 2.91567 -0.00491 0.00000 -0.00322 -0.00322 2.91245 R37 2.69577 0.00046 0.00000 0.00029 0.00029 2.69606 R38 2.06944 0.00239 0.00000 0.00158 0.00158 2.07102 R39 2.69224 -0.00098 0.00000 -0.00061 -0.00061 2.69163 R40 2.06910 0.00557 0.00000 0.00368 0.00368 2.07278 R41 2.92325 0.00211 0.00000 0.00145 0.00146 2.92470 R42 2.69383 -0.00070 0.00000 -0.00044 -0.00044 2.69339 R43 2.06878 0.00180 0.00000 0.00119 0.00119 2.06997 R44 2.68799 0.02447 0.00000 0.01537 0.01537 2.70336 R45 2.70631 -0.00713 0.00000 -0.00471 -0.00470 2.70160 R46 2.07875 -0.00004 0.00000 -0.00003 -0.00003 2.07873 R47 2.72028 -0.01865 0.00000 -0.01201 -0.01201 2.70828 R48 2.51700 0.05996 0.00000 0.03404 0.03404 2.55104 R49 2.07568 0.00314 0.00000 0.00208 0.00208 2.07776 R50 2.46060 0.07567 0.00000 0.04119 0.04119 2.50179 R51 2.31430 0.01779 0.00000 0.00845 0.00845 2.32275 R52 1.77086 0.08433 0.00000 0.04743 0.04743 1.81829 R53 1.76898 0.08720 0.00000 0.04898 0.04898 1.81795 R54 1.85183 -0.01062 0.00000 -0.00630 -0.00630 1.84553 R55 1.85167 -0.00904 0.00000 -0.00536 -0.00536 1.84630 R56 1.85489 -0.01111 0.00000 -0.00660 -0.00660 1.84828 R57 1.85282 -0.00910 0.00000 -0.00540 -0.00540 1.84742 R58 1.85084 -0.00822 0.00000 -0.00488 -0.00488 1.84597 R59 2.72535 0.17409 0.00000 0.08037 0.08037 2.80572 R60 1.66305 0.11545 0.00000 0.05949 0.05949 1.72254 R61 2.72460 0.17846 0.00000 0.08232 0.08232 2.80692 R62 1.66538 0.11181 0.00000 0.05774 0.05774 1.72312 R63 2.72670 0.06107 0.00000 0.02824 0.02824 2.75494 R64 2.72659 0.06194 0.00000 0.02864 0.02864 2.75522 R65 2.74422 0.16911 0.00000 0.07974 0.07974 2.82396 R66 2.75485 0.15052 0.00000 0.07180 0.07180 2.82665 R67 2.74929 0.19366 0.00000 0.09183 0.09183 2.84112 R68 2.72534 0.21835 0.00000 0.10081 0.10081 2.82615 A1 1.91203 -0.00360 0.00000 -0.00273 -0.00274 1.90930 A2 1.92880 -0.00110 0.00000 -0.00086 -0.00087 1.92794 A3 1.96919 0.00693 0.00000 0.00527 0.00527 1.97446 A4 1.89111 -0.00082 0.00000 -0.00075 -0.00075 1.89036 A5 1.87412 0.00022 0.00000 0.00024 0.00024 1.87435 A6 1.88625 -0.00181 0.00000 -0.00131 -0.00131 1.88493 A7 2.04597 0.01326 0.00000 0.00846 0.00841 2.05439 A8 2.11518 -0.00366 0.00000 -0.00200 -0.00197 2.11320 A9 2.12203 -0.00960 0.00000 -0.00646 -0.00644 2.11560 A10 2.13438 0.01196 0.00000 0.00668 0.00659 2.14097 A11 2.03296 0.00772 0.00000 0.00695 0.00700 2.03996 A12 2.11584 -0.01968 0.00000 -0.01363 -0.01359 2.10225 A13 1.92811 -0.01231 0.00000 -0.00883 -0.00883 1.91927 A14 1.93303 -0.00267 0.00000 -0.00227 -0.00226 1.93077 A15 1.92792 -0.00449 0.00000 -0.00369 -0.00368 1.92424 A16 1.88813 0.00976 0.00000 0.00740 0.00738 1.89551 A17 1.88762 0.00975 0.00000 0.00734 0.00732 1.89494 A18 1.89782 0.00070 0.00000 0.00062 0.00059 1.89841 A19 1.93579 0.00040 0.00000 0.00028 0.00028 1.93607 A20 1.86933 0.00014 0.00000 0.00011 0.00011 1.86944 A21 1.89823 0.00123 0.00000 0.00097 0.00097 1.89920 A22 1.94051 -0.00096 0.00000 -0.00076 -0.00076 1.93974 A23 1.93020 -0.00069 0.00000 -0.00052 -0.00052 1.92968 A24 1.88784 -0.00004 0.00000 -0.00003 -0.00003 1.88781 A25 2.09671 -0.03262 0.00000 -0.02219 -0.02214 2.07457 A26 2.11460 0.01610 0.00000 0.01095 0.01092 2.12552 A27 2.07187 0.01652 0.00000 0.01124 0.01122 2.08308 A28 2.10447 -0.03361 0.00000 -0.02285 -0.02280 2.08166 A29 1.99251 0.04490 0.00000 0.03120 0.03117 2.02369 A30 2.18612 -0.01131 0.00000 -0.00836 -0.00839 2.17773 A31 2.02865 -0.01040 0.00000 -0.00774 -0.00774 2.02091 A32 1.83899 0.00512 0.00000 0.00372 0.00372 1.84271 A33 1.87651 0.00295 0.00000 0.00223 0.00223 1.87874 A34 1.89375 0.00016 0.00000 0.00010 0.00010 1.89385 A35 1.91507 0.00238 0.00000 0.00165 0.00165 1.91672 A36 1.90723 0.00025 0.00000 0.00040 0.00039 1.90763 A37 1.98011 0.00006 0.00000 0.00012 0.00012 1.98023 A38 1.91404 -0.00369 0.00000 -0.00278 -0.00277 1.91127 A39 1.90044 0.00273 0.00000 0.00204 0.00204 1.90248 A40 1.84921 0.00450 0.00000 0.00332 0.00332 1.85253 A41 1.93285 -0.00448 0.00000 -0.00352 -0.00352 1.92932 A42 1.88454 0.00087 0.00000 0.00081 0.00082 1.88535 A43 1.87092 -0.00336 0.00000 -0.00244 -0.00244 1.86848 A44 2.01623 0.00183 0.00000 0.00136 0.00136 2.01758 A45 1.89303 0.00188 0.00000 0.00143 0.00143 1.89446 A46 1.92510 -0.00194 0.00000 -0.00173 -0.00173 1.92337 A47 1.86452 0.00138 0.00000 0.00108 0.00108 1.86560 A48 1.88826 0.00029 0.00000 0.00036 0.00036 1.88861 A49 1.93465 -0.00171 0.00000 -0.00113 -0.00114 1.93351 A50 1.91618 -0.00356 0.00000 -0.00287 -0.00287 1.91331 A51 1.89845 0.00043 0.00000 0.00024 0.00025 1.89870 A52 1.94608 0.00192 0.00000 0.00135 0.00134 1.94742 A53 1.89306 0.00023 0.00000 0.00015 0.00015 1.89321 A54 1.87366 0.00287 0.00000 0.00241 0.00241 1.87607 A55 1.81194 -0.00130 0.00000 -0.00093 -0.00093 1.81102 A56 1.93322 0.00778 0.00000 0.00590 0.00590 1.93911 A57 1.95624 -0.00368 0.00000 -0.00288 -0.00289 1.95335 A58 2.01125 -0.00901 0.00000 -0.00701 -0.00700 2.00424 A59 1.89970 0.00104 0.00000 0.00068 0.00068 1.90038 A60 1.85395 0.00465 0.00000 0.00383 0.00383 1.85778 A61 1.94452 0.00113 0.00000 0.00077 0.00078 1.94530 A62 1.95034 -0.00496 0.00000 -0.00371 -0.00371 1.94662 A63 1.89748 -0.00131 0.00000 -0.00112 -0.00112 1.89636 A64 1.91601 0.00401 0.00000 0.00298 0.00298 1.91899 A65 1.90318 -0.00290 0.00000 -0.00215 -0.00215 1.90103 A66 1.84928 0.00409 0.00000 0.00329 0.00329 1.85257 A67 1.83049 -0.00389 0.00000 -0.00290 -0.00291 1.82759 A68 1.97446 -0.00310 0.00000 -0.00239 -0.00239 1.97207 A69 1.90346 0.00069 0.00000 0.00037 0.00037 1.90383 A70 1.96007 0.00557 0.00000 0.00410 0.00410 1.96417 A71 1.92154 -0.00261 0.00000 -0.00201 -0.00202 1.91952 A72 1.87361 0.00305 0.00000 0.00260 0.00260 1.87621 A73 1.99036 0.00232 0.00000 0.00181 0.00182 1.99219 A74 1.81449 0.00664 0.00000 0.00488 0.00488 1.81937 A75 1.90419 -0.00041 0.00000 -0.00023 -0.00024 1.90395 A76 1.99316 -0.00694 0.00000 -0.00508 -0.00509 1.98806 A77 1.93474 -0.00557 0.00000 -0.00460 -0.00460 1.93013 A78 1.81500 0.00492 0.00000 0.00399 0.00398 1.81898 A79 1.91314 0.00229 0.00000 0.00165 0.00165 1.91479 A80 1.96707 -0.01138 0.00000 -0.00845 -0.00845 1.95863 A81 1.89634 0.00395 0.00000 0.00300 0.00300 1.89934 A82 1.85693 0.00470 0.00000 0.00348 0.00348 1.86041 A83 1.93236 -0.00230 0.00000 -0.00169 -0.00170 1.93066 A84 1.89815 0.00262 0.00000 0.00192 0.00192 1.90007 A85 2.11797 -0.02544 0.00000 -0.01790 -0.01790 2.10007 A86 2.03429 0.01745 0.00000 0.01228 0.01228 2.04657 A87 2.13072 0.00795 0.00000 0.00559 0.00559 2.13631 A88 2.12765 0.02275 0.00000 0.01803 0.01812 2.14577 A89 2.07482 -0.00762 0.00000 -0.00619 -0.00624 2.06859 A90 2.08070 -0.01514 0.00000 -0.01184 -0.01188 2.06882 A91 2.24264 -0.01078 0.00000 -0.00775 -0.00775 2.23489 A92 2.02262 0.00347 0.00000 0.00243 0.00243 2.02505 A93 2.01728 0.00726 0.00000 0.00528 0.00528 2.02256 A94 2.05577 0.01823 0.00000 0.01185 0.01180 2.06757 A95 2.08014 -0.01268 0.00000 -0.00844 -0.00841 2.07173 A96 2.14714 -0.00556 0.00000 -0.00342 -0.00340 2.14374 A97 1.84588 0.00225 0.00000 0.00169 0.00169 1.84757 A98 1.83284 0.00673 0.00000 0.00506 0.00506 1.83790 A99 1.82973 0.00581 0.00000 0.00437 0.00437 1.83410 A100 1.83223 0.00414 0.00000 0.00311 0.00311 1.83534 A101 1.83610 0.00697 0.00000 0.00523 0.00523 1.84133 A102 2.09791 -0.00512 0.00000 -0.00385 -0.00385 2.09406 A103 2.09978 -0.00316 0.00000 -0.00238 -0.00238 2.09740 A104 2.04251 -0.00334 0.00000 -0.00281 -0.00281 2.03970 A105 1.88419 -0.00781 0.00000 -0.00581 -0.00580 1.87839 A106 2.20251 0.01006 0.00000 0.00708 0.00708 2.20959 A107 2.24376 0.00213 0.00000 0.00150 0.00150 2.24525 A108 2.26299 0.05263 0.00000 0.03704 0.03704 2.30003 A109 1.90073 0.02125 0.00000 0.01587 0.01594 1.91667 A110 1.92945 -0.02027 0.00000 -0.01520 -0.01539 1.91406 A111 1.93261 -0.03220 0.00000 -0.02411 -0.02427 1.90835 A112 1.88898 0.02194 0.00000 0.01694 0.01694 1.90592 A113 1.98534 0.00851 0.00000 0.00669 0.00670 1.99205 A114 1.82527 -0.00017 0.00000 -0.00090 -0.00121 1.82406 A115 1.87047 0.02624 0.00000 0.01997 0.01998 1.89045 A116 1.91775 -0.01199 0.00000 -0.00929 -0.00952 1.90823 A117 1.89771 -0.01684 0.00000 -0.01276 -0.01297 1.88474 A118 1.96930 0.00774 0.00000 0.00611 0.00615 1.97545 A119 1.93728 0.01535 0.00000 0.01165 0.01170 1.94898 A120 1.87066 -0.02178 0.00000 -0.01666 -0.01684 1.85382 D1 2.12001 0.00100 0.00000 0.00076 0.00075 2.12077 D2 -1.00035 0.00270 0.00000 0.00218 0.00218 -0.99817 D3 -2.08073 -0.00296 0.00000 -0.00241 -0.00241 -2.08314 D4 1.08210 -0.00126 0.00000 -0.00099 -0.00098 1.08111 D5 0.03325 -0.00129 0.00000 -0.00108 -0.00108 0.03218 D6 -3.08711 0.00041 0.00000 0.00035 0.00035 -3.08676 D7 0.00083 -0.00052 0.00000 -0.00036 -0.00036 0.00047 D8 -3.13906 -0.00141 0.00000 -0.00107 -0.00107 -3.14014 D9 3.14104 0.00022 0.00000 0.00020 0.00020 3.14124 D10 0.00115 -0.00066 0.00000 -0.00051 -0.00052 0.00064 D11 0.00629 0.00071 0.00000 0.00057 0.00057 0.00685 D12 -3.14076 0.00053 0.00000 0.00039 0.00038 -3.14038 D13 -3.13392 -0.00005 0.00000 0.00001 0.00001 -3.13392 D14 0.00221 -0.00022 0.00000 -0.00018 -0.00018 0.00204 D15 -0.03297 -0.00103 0.00000 -0.00074 -0.00075 -0.03371 D16 3.12595 -0.00017 0.00000 -0.00006 -0.00006 3.12588 D17 3.10684 -0.00008 0.00000 0.00002 0.00002 3.10686 D18 -0.01743 0.00078 0.00000 0.00070 0.00070 -0.01673 D19 3.09302 0.00088 0.00000 0.00078 0.00077 3.09379 D20 0.99591 0.00323 0.00000 0.00261 0.00262 0.99853 D21 -1.03690 -0.00093 0.00000 -0.00070 -0.00071 -1.03761 D22 1.00132 -0.00159 0.00000 -0.00125 -0.00126 1.00006 D23 -1.09579 0.00076 0.00000 0.00058 0.00059 -1.09521 D24 -3.12860 -0.00340 0.00000 -0.00274 -0.00274 -3.13134 D25 -1.10240 0.00224 0.00000 0.00189 0.00189 -1.10051 D26 3.08368 0.00460 0.00000 0.00373 0.00374 3.08741 D27 1.05087 0.00043 0.00000 0.00041 0.00041 1.05128 D28 -3.12230 -0.00105 0.00000 -0.00085 -0.00085 -3.12315 D29 -1.00378 -0.00564 0.00000 -0.00433 -0.00437 -1.00815 D30 1.04897 0.00576 0.00000 0.00440 0.00444 1.05340 D31 3.10859 0.00318 0.00000 0.00251 0.00251 3.11110 D32 1.04490 -0.00001 0.00000 0.00014 0.00014 1.04504 D33 -1.01367 -0.00054 0.00000 -0.00044 -0.00044 -1.01411 D34 -1.05424 0.00233 0.00000 0.00182 0.00182 -1.05242 D35 -3.11793 -0.00087 0.00000 -0.00056 -0.00056 -3.11848 D36 1.10669 -0.00139 0.00000 -0.00113 -0.00114 1.10556 D37 0.98222 0.00298 0.00000 0.00234 0.00234 0.98456 D38 -1.08147 -0.00021 0.00000 -0.00003 -0.00003 -1.08150 D39 -3.14004 -0.00074 0.00000 -0.00061 -0.00061 -3.14065 D40 -3.12467 -0.00114 0.00000 -0.00094 -0.00094 -3.12561 D41 1.08049 -0.00095 0.00000 -0.00076 -0.00076 1.07973 D42 -1.01711 0.00021 0.00000 0.00012 0.00012 -1.01698 D43 0.02058 0.00016 0.00000 0.00007 0.00007 0.02064 D44 -3.12525 -0.00096 0.00000 -0.00085 -0.00086 -3.12611 D45 -3.11569 0.00033 0.00000 0.00024 0.00024 -3.11545 D46 0.02167 -0.00079 0.00000 -0.00068 -0.00068 0.02098 D47 -0.05460 0.00007 0.00000 -0.00002 -0.00001 -0.05461 D48 3.09124 0.00117 0.00000 0.00090 0.00090 3.09214 D49 3.07396 -0.00186 0.00000 -0.00153 -0.00155 3.07241 D50 -0.06339 -0.00075 0.00000 -0.00062 -0.00063 -0.06402 D51 0.05936 0.00011 0.00000 0.00013 0.00013 0.05949 D52 -3.10027 -0.00085 0.00000 -0.00062 -0.00063 -3.10090 D53 -3.06767 0.00185 0.00000 0.00153 0.00152 -3.06615 D54 0.05589 0.00089 0.00000 0.00078 0.00076 0.05665 D55 -2.97712 -0.00211 0.00000 -0.00171 -0.00171 -2.97883 D56 1.14829 -0.00090 0.00000 -0.00064 -0.00064 1.14765 D57 -0.89723 -0.00259 0.00000 -0.00206 -0.00206 -0.89929 D58 -0.90972 -0.00213 0.00000 -0.00185 -0.00184 -0.91156 D59 -3.06749 -0.00093 0.00000 -0.00078 -0.00078 -3.06827 D60 1.17017 -0.00261 0.00000 -0.00220 -0.00219 1.16798 D61 1.17296 -0.00034 0.00000 -0.00034 -0.00034 1.17262 D62 -0.98481 0.00086 0.00000 0.00073 0.00073 -0.98409 D63 -3.03033 -0.00082 0.00000 -0.00069 -0.00069 -3.03102 D64 -3.06280 -0.00546 0.00000 -0.00415 -0.00415 -3.06695 D65 1.03653 0.00384 0.00000 0.00284 0.00284 1.03937 D66 -1.05106 0.00072 0.00000 0.00055 0.00055 -1.05051 D67 -2.39291 -0.00010 0.00000 -0.00008 -0.00009 -2.39299 D68 1.72171 0.00724 0.00000 0.00567 0.00567 1.72738 D69 -0.34552 -0.00142 0.00000 -0.00122 -0.00122 -0.34674 D70 -0.29210 -0.00161 0.00000 -0.00122 -0.00122 -0.29332 D71 -2.46067 0.00573 0.00000 0.00453 0.00453 -2.45614 D72 1.75528 -0.00293 0.00000 -0.00236 -0.00235 1.75293 D73 1.74712 -0.00032 0.00000 -0.00017 -0.00017 1.74695 D74 -0.42144 0.00702 0.00000 0.00558 0.00558 -0.41586 D75 -2.48867 -0.00164 0.00000 -0.00130 -0.00130 -2.48998 D76 2.74804 0.00180 0.00000 0.00143 0.00143 2.74947 D77 0.60478 0.00110 0.00000 0.00084 0.00085 0.60562 D78 -1.46670 0.00352 0.00000 0.00279 0.00279 -1.46391 D79 -0.95555 0.00099 0.00000 0.00059 0.00059 -0.95496 D80 -3.10603 -0.00144 0.00000 -0.00114 -0.00113 -3.10717 D81 1.14223 -0.00276 0.00000 -0.00232 -0.00232 1.13991 D82 -3.10894 0.00488 0.00000 0.00381 0.00381 -3.10513 D83 1.02377 0.00245 0.00000 0.00208 0.00208 1.02585 D84 -1.01115 0.00112 0.00000 0.00090 0.00090 -1.01025 D85 1.05182 0.00180 0.00000 0.00131 0.00131 1.05313 D86 -1.09866 -0.00062 0.00000 -0.00042 -0.00042 -1.09908 D87 -3.13358 -0.00195 0.00000 -0.00160 -0.00161 -3.13518 D88 0.99321 0.00238 0.00000 0.00192 0.00192 0.99513 D89 3.05774 0.00263 0.00000 0.00206 0.00206 3.05980 D90 -1.12051 0.00135 0.00000 0.00113 0.00113 -1.11938 D91 -3.08148 0.00108 0.00000 0.00080 0.00081 -3.08067 D92 -1.01695 0.00132 0.00000 0.00095 0.00095 -1.01600 D93 1.08799 0.00005 0.00000 0.00001 0.00001 1.08801 D94 -1.03313 0.00117 0.00000 0.00093 0.00093 -1.03219 D95 1.03140 0.00142 0.00000 0.00107 0.00107 1.03247 D96 3.13634 0.00015 0.00000 0.00014 0.00014 3.13648 D97 -1.44711 -0.00688 0.00000 -0.00561 -0.00561 -1.45272 D98 1.73491 -0.00562 0.00000 -0.00455 -0.00456 1.73036 D99 2.71150 -0.00222 0.00000 -0.00200 -0.00200 2.70950 D100 -0.38967 -0.00096 0.00000 -0.00094 -0.00094 -0.39061 D101 0.67788 -0.00297 0.00000 -0.00255 -0.00255 0.67534 D102 -2.42328 -0.00170 0.00000 -0.00149 -0.00149 -2.42477 D103 0.93572 0.00153 0.00000 0.00122 0.00122 0.93694 D104 3.10566 -0.00115 0.00000 -0.00086 -0.00086 3.10480 D105 -1.15871 0.00434 0.00000 0.00353 0.00352 -1.15518 D106 3.07624 -0.00291 0.00000 -0.00233 -0.00233 3.07390 D107 -1.03700 -0.00559 0.00000 -0.00441 -0.00441 -1.04141 D108 0.98181 -0.00009 0.00000 -0.00002 -0.00003 0.98179 D109 -1.14742 0.00188 0.00000 0.00150 0.00150 -1.14591 D110 1.02253 -0.00080 0.00000 -0.00058 -0.00057 1.02195 D111 3.04134 0.00469 0.00000 0.00381 0.00381 3.04516 D112 -3.03612 0.00141 0.00000 0.00131 0.00131 -3.03481 D113 1.09599 0.00478 0.00000 0.00386 0.00386 1.09986 D114 -0.97516 0.00162 0.00000 0.00142 0.00141 -0.97375 D115 -0.09071 0.00001 0.00000 -0.00007 -0.00006 -0.09077 D116 -2.23251 -0.00242 0.00000 -0.00176 -0.00176 -2.23427 D117 1.96705 -0.00476 0.00000 -0.00377 -0.00377 1.96328 D118 2.02640 0.00363 0.00000 0.00261 0.00262 2.02902 D119 -0.11540 0.00120 0.00000 0.00092 0.00092 -0.11449 D120 -2.19903 -0.00115 0.00000 -0.00109 -0.00109 -2.20012 D121 -2.17708 0.00447 0.00000 0.00345 0.00345 -2.17363 D122 1.96430 0.00205 0.00000 0.00175 0.00175 1.96605 D123 -0.11933 -0.00030 0.00000 -0.00025 -0.00025 -0.11958 D124 -1.05862 -0.00256 0.00000 -0.00206 -0.00208 -1.06070 D125 -3.10862 -0.00050 0.00000 -0.00045 -0.00044 -3.10906 D126 1.06970 0.00039 0.00000 0.00026 0.00027 1.06997 D127 -3.01598 0.00397 0.00000 0.00324 0.00324 -3.01274 D128 1.10064 0.00310 0.00000 0.00270 0.00271 1.10334 D129 -0.95206 0.00220 0.00000 0.00189 0.00188 -0.95018 D130 2.62211 0.00099 0.00000 0.00089 0.00090 2.62301 D131 0.44065 0.00351 0.00000 0.00265 0.00266 0.44331 D132 -1.48747 -0.00495 0.00000 -0.00402 -0.00402 -1.49149 D133 -1.50998 -0.00213 0.00000 -0.00158 -0.00157 -1.51155 D134 2.59174 0.00038 0.00000 0.00019 0.00019 2.59193 D135 0.66362 -0.00808 0.00000 -0.00648 -0.00648 0.65713 D136 0.57669 0.00359 0.00000 0.00302 0.00302 0.57971 D137 -1.60478 0.00611 0.00000 0.00478 0.00478 -1.59999 D138 2.75029 -0.00236 0.00000 -0.00189 -0.00189 2.74840 D139 3.13619 0.00057 0.00000 0.00059 0.00059 3.13678 D140 1.06814 0.00381 0.00000 0.00311 0.00311 1.07126 D141 -1.04627 0.00160 0.00000 0.00135 0.00135 -1.04492 D142 1.60420 0.00106 0.00000 0.00110 0.00110 1.60530 D143 -1.51911 0.00172 0.00000 0.00166 0.00166 -1.51745 D144 -2.59596 0.00641 0.00000 0.00512 0.00511 -2.59084 D145 0.56392 0.00707 0.00000 0.00568 0.00567 0.56959 D146 -0.55297 0.00424 0.00000 0.00366 0.00367 -0.54930 D147 2.60690 0.00491 0.00000 0.00422 0.00423 2.61113 D148 -0.65628 -0.00191 0.00000 -0.00151 -0.00152 -0.65780 D149 -2.83596 -0.00534 0.00000 -0.00418 -0.00417 -2.84013 D150 1.33640 0.00209 0.00000 0.00165 0.00167 1.33806 D151 -1.10442 -0.00373 0.00000 -0.00284 -0.00283 -1.10725 D152 3.04703 0.00584 0.00000 0.00430 0.00430 3.05134 D153 0.98741 0.00119 0.00000 0.00088 0.00088 0.98828 D154 3.11256 -0.00382 0.00000 -0.00315 -0.00314 3.10942 D155 -1.07343 -0.00456 0.00000 -0.00377 -0.00378 -1.07721 D156 1.00866 -0.00329 0.00000 -0.00283 -0.00282 1.00583 D157 -2.83924 -0.00512 0.00000 -0.00426 -0.00426 -2.84349 D158 0.26204 -0.00645 0.00000 -0.00537 -0.00537 0.25667 D159 0.27995 -0.00684 0.00000 -0.00570 -0.00570 0.27424 D160 -2.90197 -0.00817 0.00000 -0.00681 -0.00681 -2.90878 D161 0.69648 0.00670 0.00000 0.00500 0.00503 0.70151 D162 -1.37670 -0.02114 0.00000 -0.01643 -0.01623 -1.39293 D163 2.89194 0.01034 0.00000 0.00809 0.00786 2.89980 D164 -0.66872 0.00115 0.00000 0.00109 0.00110 -0.66762 D165 -2.81423 -0.01764 0.00000 -0.01338 -0.01330 -2.82753 D166 1.42659 0.02510 0.00000 0.01931 0.01922 1.44581 D167 -2.97907 0.02256 0.00000 0.01694 0.01687 -2.96220 D168 1.22381 -0.00491 0.00000 -0.00387 -0.00382 1.22000 D169 -0.89834 -0.02591 0.00000 -0.01981 -0.01980 -0.91814 D170 1.35208 0.02322 0.00000 0.01772 0.01761 1.36969 D171 -0.73406 -0.00682 0.00000 -0.00518 -0.00519 -0.73925 D172 -2.87190 -0.01587 0.00000 -0.01211 -0.01199 -2.88390 D173 -1.37822 -0.01879 0.00000 -0.01443 -0.01433 -1.39255 D174 0.76898 -0.00932 0.00000 -0.00717 -0.00720 0.76179 D175 2.82638 0.02167 0.00000 0.01634 0.01627 2.84265 D176 3.13482 -0.02768 0.00000 -0.02145 -0.02132 3.11350 D177 -1.09503 0.00300 0.00000 0.00192 0.00194 -1.09309 D178 1.06261 0.00771 0.00000 0.00570 0.00555 1.06815 Item Value Threshold Converged? Maximum Force 0.218353 0.002500 NO RMS Force 0.030135 0.001667 NO Maximum Displacement 0.393626 0.010000 NO RMS Displacement 0.100722 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923722 4.355320 -0.822566 2 6 0 8.681429 1.474865 -0.264494 3 6 0 7.761986 0.628042 -0.780472 4 6 0 -6.965226 -2.585726 0.338766 5 6 0 2.152578 -1.274355 -0.175602 6 6 0 8.370450 2.118066 0.927331 7 6 0 6.303702 1.004223 1.004573 8 6 0 -6.403231 -1.186250 0.651375 9 6 0 3.502767 -1.342877 -0.903564 10 6 0 -4.932996 1.214416 -0.324104 11 6 0 -7.177049 0.004501 0.032388 12 6 0 4.362450 -2.561051 -0.492944 13 6 0 -6.388312 1.333372 0.220369 14 6 0 5.780936 -1.976317 -0.347012 15 6 0 5.650085 -0.506416 -0.813490 16 6 0 -4.283145 -0.010438 0.376366 17 6 0 -4.060667 3.439631 -0.922337 18 7 0 7.193296 1.867394 1.507413 19 7 0 -4.120634 2.362346 -0.155169 20 7 0 6.568011 0.391517 -0.182916 21 8 0 -6.126823 -3.586902 0.913378 22 8 0 -8.478762 0.081275 0.608971 23 8 0 4.244685 -3.617161 -1.444900 24 8 0 -7.091343 2.407292 -0.397052 25 8 0 6.760201 -2.699586 -1.088195 26 8 0 -0.403024 1.374009 -0.866343 27 8 0 -2.488380 -2.633896 -0.251458 28 8 0 9.151138 2.904618 1.462218 29 8 0 5.296074 0.815370 1.681447 30 8 0 -4.925274 3.704235 -1.754951 31 8 0 0.236448 0.679234 1.348545 32 8 0 -2.017059 -1.486676 1.786889 33 8 0 -5.071026 -1.182070 0.130466 34 8 0 4.275895 -0.185660 -0.584246 35 8 0 1.456517 -0.165635 -0.545948 36 8 0 -3.045874 -0.271711 -0.096144 37 8 0 -0.757567 -0.954897 -0.238817 38 15 0 0.114234 0.253822 -0.040489 39 15 0 -2.084558 -1.331998 0.338688 40 1 0 -2.432611 4.431555 -1.795952 41 1 0 -3.260711 5.351890 -0.529312 42 1 0 -2.169823 4.027339 -0.100674 43 1 0 9.572263 1.634552 -0.734390 44 1 0 8.004361 0.160702 -1.656863 45 1 0 -7.013544 -2.749086 -0.742241 46 1 0 -7.969678 -2.691701 0.755624 47 1 0 1.602537 -2.189835 -0.428489 48 1 0 2.333587 -1.272053 0.905873 49 1 0 -6.366233 -1.078946 1.742123 50 1 0 3.325128 -1.344370 -1.986964 51 1 0 -4.979109 0.981742 -1.394913 52 1 0 -7.302480 -0.175945 -1.041223 53 1 0 4.049068 -2.976445 0.471584 54 1 0 -6.344281 1.572592 1.289927 55 1 0 6.075213 -2.009544 0.707576 56 1 0 5.758337 -0.465160 -1.907387 57 1 0 -4.216388 0.191892 1.455030 58 1 0 6.977608 2.325250 2.325749 59 1 0 -3.514685 2.344456 0.591818 60 1 0 -6.525821 -4.443282 0.666019 61 1 0 -8.941511 0.781382 0.108688 62 1 0 3.296306 -3.856315 -1.443764 63 1 0 -7.936071 2.473656 0.090545 64 1 0 7.605533 -2.238767 -0.923020 65 1 0 -0.106414 2.223263 -0.719100 66 1 0 -2.169261 -3.413733 0.097058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1794584 0.0296766 0.0267093 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5316.8484749612 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.76049759 A.U. after 12 cycles Convg = 0.8933D-08 -V/T = 2.0063 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.129637648 RMS 0.019037584 Step number 2 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00262 0.00284 0.00494 0.00545 Eigenvalues --- 0.00952 0.01303 0.01341 0.01344 0.01354 Eigenvalues --- 0.01362 0.01365 0.01395 0.01479 0.01618 Eigenvalues --- 0.02032 0.02121 0.02167 0.02475 0.02489 Eigenvalues --- 0.02588 0.02592 0.02628 0.02666 0.02669 Eigenvalues --- 0.02706 0.02740 0.02816 0.02873 0.02915 Eigenvalues --- 0.02987 0.03009 0.03604 0.04056 0.04184 Eigenvalues --- 0.04198 0.04524 0.04759 0.04796 0.04972 Eigenvalues --- 0.05035 0.05046 0.05157 0.05157 0.05294 Eigenvalues --- 0.05297 0.05298 0.05333 0.05369 0.05500 Eigenvalues --- 0.05502 0.05506 0.05651 0.05695 0.05731 Eigenvalues --- 0.05791 0.06112 0.06112 0.06246 0.06339 Eigenvalues --- 0.06792 0.07190 0.07457 0.07826 0.07851 Eigenvalues --- 0.08204 0.08633 0.09395 0.10713 0.11324 Eigenvalues --- 0.11441 0.11570 0.11595 0.13621 0.13769 Eigenvalues --- 0.13861 0.13949 0.13963 0.14505 0.14658 Eigenvalues --- 0.14772 0.15334 0.15498 0.15531 0.15935 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16651 0.16906 Eigenvalues --- 0.17236 0.18806 0.19171 0.19236 0.19875 Eigenvalues --- 0.20280 0.21993 0.22038 0.22060 0.22071 Eigenvalues --- 0.22174 0.22376 0.22478 0.22579 0.23468 Eigenvalues --- 0.24595 0.24882 0.24995 0.24996 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25543 0.25614 Eigenvalues --- 0.25938 0.26124 0.26240 0.27172 0.27236 Eigenvalues --- 0.27978 0.27992 0.28686 0.33679 0.33859 Eigenvalues --- 0.34044 0.34068 0.34124 0.34135 0.34206 Eigenvalues --- 0.34230 0.34250 0.34269 0.34309 0.34487 Eigenvalues --- 0.34537 0.34594 0.34617 0.34719 0.38100 Eigenvalues --- 0.38435 0.38824 0.38961 0.39265 0.41489 Eigenvalues --- 0.41530 0.41638 0.41726 0.41764 0.42092 Eigenvalues --- 0.44719 0.48392 0.48734 0.49178 0.51081 Eigenvalues --- 0.51289 0.51392 0.51408 0.51451 0.51497 Eigenvalues --- 0.54497 0.56264 0.56890 0.58909 0.60789 Eigenvalues --- 0.61207 0.63044 0.63663 0.66703 0.76705 Eigenvalues --- 0.78470 0.82816 0.92947 0.93370 0.93992 Eigenvalues --- 0.94430 0.96060 0.96940 0.99189 0.99344 Eigenvalues --- 0.99631 0.999911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.74247 -1.74247 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.208 Iteration 1 RMS(Cart)= 0.09008147 RMS(Int)= 0.00208166 Iteration 2 RMS(Cart)= 0.00402848 RMS(Int)= 0.00012812 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00012807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012807 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76513 0.03660 0.01174 0.00699 0.01873 2.78387 R2 2.06533 0.00031 0.00006 0.00026 0.00032 2.06565 R3 2.06379 0.00097 0.00028 0.00038 0.00066 2.06445 R4 2.06756 0.00405 0.00149 0.00018 0.00167 2.06923 R5 2.55548 0.00718 0.00327 -0.00353 -0.00031 2.55517 R6 2.62588 0.05276 0.01701 0.00299 0.01999 2.64587 R7 1.92705 0.05108 0.01697 0.00259 0.01955 1.94660 R8 2.56237 0.03152 0.01021 -0.00008 0.01009 2.57246 R9 1.93198 0.05285 0.01760 0.00265 0.02025 1.95223 R10 2.91048 -0.01298 -0.00407 -0.00549 -0.00956 2.90092 R11 2.69606 0.00042 0.00029 -0.00053 -0.00024 2.69582 R12 2.06802 0.00428 0.00133 0.00126 0.00259 2.07061 R13 2.06484 0.00407 0.00127 0.00117 0.00244 2.06728 R14 2.90160 -0.00691 -0.00178 -0.00473 -0.00651 2.89509 R15 2.57094 0.04541 0.01347 0.00466 0.01814 2.58908 R16 2.07406 0.00289 0.00109 0.00004 0.00113 2.07519 R17 2.07212 0.00069 0.00033 -0.00030 0.00003 2.07215 R18 2.52477 0.05824 0.01843 0.00074 0.01920 2.54397 R19 2.32539 0.01158 0.00604 -0.00636 -0.00033 2.32507 R20 2.52778 0.05314 0.01741 -0.00065 0.01679 2.54457 R21 2.57405 0.03797 0.01170 0.00291 0.01461 2.58867 R22 2.32147 0.00007 0.00276 -0.00611 -0.00334 2.31813 R23 2.92745 -0.01224 -0.00387 -0.00571 -0.00962 2.91783 R24 2.70312 -0.00209 -0.00078 -0.00001 -0.00079 2.70233 R25 2.07234 0.00306 0.00091 0.00111 0.00202 2.07436 R26 2.92243 0.00057 0.00020 0.00191 0.00211 2.92454 R27 2.69830 -0.00036 -0.00021 -0.00042 -0.00065 2.69765 R28 2.07467 0.00247 0.00077 0.00076 0.00152 2.07619 R29 2.94491 -0.00819 -0.00232 -0.00492 -0.00724 2.93767 R30 2.93561 -0.00819 -0.00231 -0.00454 -0.00681 2.92880 R31 2.67663 0.02382 0.00743 0.00372 0.01115 2.68777 R32 2.07259 0.00026 0.00016 -0.00025 -0.00010 2.07249 R33 2.94175 -0.00815 -0.00240 -0.00448 -0.00690 2.93485 R34 2.69430 0.00186 0.00057 0.00039 0.00096 2.69526 R35 2.07090 0.00329 0.00101 0.00106 0.00207 2.07297 R36 2.91245 -0.00331 -0.00117 0.00165 0.00048 2.91294 R37 2.69606 -0.00057 0.00011 -0.00119 -0.00108 2.69498 R38 2.07102 0.00192 0.00057 0.00069 0.00126 2.07228 R39 2.69163 -0.00099 -0.00022 -0.00051 -0.00073 2.69089 R40 2.07278 0.00441 0.00134 0.00149 0.00283 2.07561 R41 2.92470 0.00142 0.00053 -0.00030 0.00023 2.92493 R42 2.69339 -0.00155 -0.00016 -0.00152 -0.00168 2.69172 R43 2.06997 0.00140 0.00043 0.00044 0.00087 2.07085 R44 2.70336 0.01847 0.00557 0.00411 0.00969 2.71305 R45 2.70160 -0.00639 -0.00171 -0.00437 -0.00606 2.69555 R46 2.07873 0.00001 -0.00001 0.00007 0.00006 2.07878 R47 2.70828 -0.01650 -0.00435 -0.00672 -0.01105 2.69723 R48 2.55104 0.04207 0.01234 0.00416 0.01651 2.56755 R49 2.07776 0.00240 0.00075 0.00071 0.00147 2.07923 R50 2.50179 0.04818 0.01494 0.00048 0.01541 2.51720 R51 2.32275 0.00439 0.00307 -0.00414 -0.00108 2.32168 R52 1.81829 0.05177 0.01720 -0.00125 0.01595 1.83424 R53 1.81795 0.05294 0.01776 -0.00184 0.01592 1.83388 R54 1.84553 -0.00753 -0.00228 -0.00094 -0.00322 1.84231 R55 1.84630 -0.00655 -0.00194 -0.00094 -0.00289 1.84341 R56 1.84828 -0.00795 -0.00239 -0.00106 -0.00346 1.84482 R57 1.84742 -0.00669 -0.00196 -0.00106 -0.00302 1.84440 R58 1.84597 -0.00594 -0.00177 -0.00084 -0.00261 1.84336 R59 2.80572 0.10875 0.02914 -0.00030 0.02885 2.83457 R60 1.72254 0.06533 0.02157 -0.00538 0.01619 1.73874 R61 2.80692 0.10966 0.02985 -0.00135 0.02850 2.83542 R62 1.72312 0.06374 0.02094 -0.00489 0.01604 1.73917 R63 2.75494 0.03372 0.01024 -0.00265 0.00759 2.76252 R64 2.75522 0.03391 0.01038 -0.00286 0.00752 2.76275 R65 2.82396 0.10345 0.02892 -0.00164 0.02728 2.85124 R66 2.82665 0.09435 0.02604 -0.00010 0.02593 2.85258 R67 2.84112 0.11612 0.03330 -0.00334 0.02996 2.87107 R68 2.82615 0.12964 0.03655 -0.00425 0.03230 2.85845 A1 1.90930 -0.00352 -0.00099 -0.00498 -0.00599 1.90331 A2 1.92794 -0.00127 -0.00031 -0.00277 -0.00310 1.92484 A3 1.97446 0.00519 0.00191 0.00420 0.00612 1.98058 A4 1.89036 -0.00054 -0.00027 -0.00280 -0.00311 1.88726 A5 1.87435 0.00091 0.00009 0.00423 0.00432 1.87867 A6 1.88493 -0.00088 -0.00048 0.00210 0.00162 1.88656 A7 2.05439 0.01016 0.00305 0.00417 0.00718 2.06157 A8 2.11320 -0.00210 -0.00072 0.00185 0.00115 2.11435 A9 2.11560 -0.00806 -0.00234 -0.00601 -0.00833 2.10726 A10 2.14097 0.00760 0.00239 0.00015 0.00247 2.14344 A11 2.03996 0.00867 0.00254 0.01347 0.01604 2.05600 A12 2.10225 -0.01627 -0.00493 -0.01362 -0.01852 2.08374 A13 1.91927 -0.00975 -0.00320 -0.00404 -0.00723 1.91204 A14 1.93077 -0.00253 -0.00082 -0.00551 -0.00633 1.92443 A15 1.92424 -0.00426 -0.00134 -0.00933 -0.01067 1.91356 A16 1.89551 0.00826 0.00268 0.01165 0.01429 1.90980 A17 1.89494 0.00816 0.00265 0.00914 0.01172 1.90666 A18 1.89841 0.00061 0.00021 -0.00129 -0.00124 1.89717 A19 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-0.00034 -0.02327 -0.02361 -0.41421 D101 0.67534 -0.00287 -0.00092 -0.03923 -0.04014 0.63519 D102 -2.42477 -0.00159 -0.00054 -0.02687 -0.02741 -2.45218 D103 0.93694 0.00142 0.00044 0.02365 0.02407 0.96100 D104 3.10480 -0.00123 -0.00031 0.01492 0.01458 3.11938 D105 -1.15518 0.00406 0.00128 0.03429 0.03555 -1.11963 D106 3.07390 -0.00265 -0.00085 0.01421 0.01334 3.08725 D107 -1.04141 -0.00529 -0.00160 0.00547 0.00386 -1.03756 D108 0.98179 -0.00001 -0.00001 0.02485 0.02483 1.00661 D109 -1.14591 0.00173 0.00055 0.02876 0.02930 -1.11661 D110 1.02195 -0.00091 -0.00021 0.02003 0.01982 1.04177 D111 3.04516 0.00438 0.00138 0.03940 0.04079 3.08594 D112 -3.03481 0.00150 0.00047 0.03239 0.03283 -3.00198 D113 1.09986 0.00445 0.00140 0.04175 0.04322 1.14308 D114 -0.97375 0.00160 0.00051 0.03450 0.03498 -0.93877 D115 -0.09077 -0.00008 -0.00002 -0.01391 -0.01388 -0.10465 D116 -2.23427 -0.00199 -0.00064 -0.01007 -0.01071 -2.24498 D117 1.96328 -0.00441 -0.00137 -0.02279 -0.02415 1.93913 D118 2.02902 0.00296 0.00095 -0.01640 -0.01540 2.01362 D119 -0.11449 0.00106 0.00033 -0.01256 -0.01223 -0.12671 D120 -2.20012 -0.00137 -0.00039 -0.02528 -0.02566 -2.22578 D121 -2.17363 0.00401 0.00125 -0.00681 -0.00550 -2.17913 D122 1.96605 0.00211 0.00064 -0.00298 -0.00233 1.96372 D123 -0.11958 -0.00032 -0.00009 -0.01570 -0.01577 -0.13535 D124 -1.06070 -0.00243 -0.00075 -0.01701 -0.01786 -1.07857 D125 -3.10906 -0.00042 -0.00016 -0.00983 -0.01001 -3.11907 D126 1.06997 0.00027 0.00010 -0.01071 -0.01050 1.05947 D127 -3.01274 0.00371 0.00117 0.03944 0.04060 -2.97214 D128 1.10334 0.00317 0.00098 0.04989 0.05094 1.15429 D129 -0.95018 0.00213 0.00068 0.04099 0.04161 -0.90857 D130 2.62301 0.00099 0.00033 0.01489 0.01525 2.63826 D131 0.44331 0.00319 0.00096 0.01597 0.01700 0.46030 D132 -1.49149 -0.00478 -0.00146 -0.00659 -0.00802 -1.49950 D133 -1.51155 -0.00183 -0.00057 0.00629 0.00573 -1.50582 D134 2.59193 0.00037 0.00007 0.00738 0.00748 2.59940 D135 0.65713 -0.00761 -0.00235 -0.01518 -0.01753 0.63960 D136 0.57971 0.00340 0.00110 0.02190 0.02299 0.60270 D137 -1.59999 0.00560 0.00173 0.02299 0.02474 -1.57526 D138 2.74840 -0.00237 -0.00069 0.00042 -0.00028 2.74812 D139 3.13678 0.00061 0.00021 0.02433 0.02453 -3.12187 D140 1.07126 0.00359 0.00113 0.03336 0.03453 1.10579 D141 -1.04492 0.00164 0.00049 0.02836 0.02881 -1.01611 D142 1.60530 0.00136 0.00040 0.05194 0.05238 1.65769 D143 -1.51745 0.00200 0.00060 0.05839 0.05901 -1.45844 D144 -2.59084 0.00588 0.00185 0.05563 0.05746 -2.53338 D145 0.56959 0.00652 0.00206 0.06207 0.06409 0.63367 D146 -0.54930 0.00430 0.00133 0.06419 0.06553 -0.48377 D147 2.61113 0.00494 0.00153 0.07064 0.07216 2.68328 D148 -0.65780 -0.00199 -0.00055 -0.00935 -0.00996 -0.66776 D149 -2.84013 -0.00490 -0.00151 -0.01141 -0.01293 -2.85306 D150 1.33806 0.00194 0.00060 -0.00020 0.00051 1.33857 D151 -1.10725 -0.00362 -0.00103 -0.00175 -0.00276 -1.11001 D152 3.05134 0.00544 0.00156 0.00751 0.00908 3.06041 D153 0.98828 0.00156 0.00032 0.00711 0.00743 0.99571 D154 3.10942 -0.00343 -0.00114 -0.01941 -0.02053 3.08889 D155 -1.07721 -0.00370 -0.00137 -0.01758 -0.01897 -1.09618 D156 1.00583 -0.00276 -0.00102 -0.01774 -0.01878 0.98705 D157 -2.84349 -0.00482 -0.00154 -0.02637 -0.02793 -2.87142 D158 0.25667 -0.00614 -0.00195 -0.03870 -0.04067 0.21599 D159 0.27424 -0.00633 -0.00207 -0.03830 -0.04034 0.23390 D160 -2.90878 -0.00765 -0.00247 -0.05063 -0.05308 -2.96187 D161 0.70151 0.00632 0.00182 0.00628 0.00820 0.70971 D162 -1.39293 -0.01917 -0.00589 -0.02661 -0.03198 -1.42491 D163 2.89980 0.00969 0.00285 0.01451 0.01676 2.91656 D164 -0.66762 0.00202 0.00040 0.00886 0.00933 -0.65829 D165 -2.82753 -0.01644 -0.00482 -0.01873 -0.02325 -2.85079 D166 1.44581 0.02155 0.00697 0.02724 0.03384 1.47965 D167 -2.96220 0.01992 0.00612 0.01954 0.02534 -2.93685 D168 1.22000 -0.00512 -0.00138 -0.01152 -0.01288 1.20712 D169 -0.91814 -0.02160 -0.00718 -0.02452 -0.03142 -0.94956 D170 1.36969 0.02104 0.00639 0.02724 0.03325 1.40294 D171 -0.73925 -0.00654 -0.00188 -0.00774 -0.00969 -0.74894 D172 -2.88390 -0.01374 -0.00435 -0.01497 -0.01887 -2.90277 D173 -1.39255 -0.01692 -0.00520 -0.02394 -0.02872 -1.42127 D174 0.76179 -0.00726 -0.00261 -0.00809 -0.01073 0.75106 D175 2.84265 0.01861 0.00590 0.01614 0.02165 2.86430 D176 3.11350 -0.02365 -0.00773 -0.03037 -0.03762 3.07588 D177 -1.09309 0.00276 0.00070 -0.00203 -0.00129 -1.09439 D178 1.06815 0.00779 0.00201 0.00819 0.00969 1.07784 Item Value Threshold Converged? Maximum Force 0.129638 0.002500 NO RMS Force 0.019038 0.001667 NO Maximum Displacement 0.360019 0.010000 NO RMS Displacement 0.091048 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846229 4.344284 -0.666566 2 6 0 8.696075 1.461450 -0.396133 3 6 0 7.742398 0.634932 -0.881571 4 6 0 -7.031442 -2.549312 0.227286 5 6 0 2.152514 -1.224721 -0.105860 6 6 0 8.477312 2.061669 0.849763 7 6 0 6.398202 0.919040 1.027443 8 6 0 -6.452275 -1.169335 0.569001 9 6 0 3.477684 -1.302646 -0.870658 10 6 0 -4.933412 1.220233 -0.324503 11 6 0 -7.185832 0.027305 -0.074448 12 6 0 4.322679 -2.548102 -0.510265 13 6 0 -6.400222 1.343505 0.175386 14 6 0 5.754099 -1.991684 -0.377852 15 6 0 5.633746 -0.514301 -0.823451 16 6 0 -4.325139 -0.017480 0.382692 17 6 0 -3.983729 3.432261 -0.877525 18 7 0 7.332970 1.767942 1.495119 19 7 0 -4.110563 2.358366 -0.099700 20 7 0 6.588628 0.365747 -0.211157 21 8 0 -6.290148 -3.560148 0.908308 22 8 0 -8.512940 0.099343 0.443078 23 8 0 4.189811 -3.572462 -1.493553 24 8 0 -7.063931 2.440453 -0.444171 25 8 0 6.700994 -2.724496 -1.149395 26 8 0 -0.453997 1.377861 -0.839756 27 8 0 -2.490537 -2.632679 -0.233933 28 8 0 9.288715 2.828867 1.366337 29 8 0 5.444719 0.678025 1.760636 30 8 0 -4.760670 3.679147 -1.796663 31 8 0 0.199134 0.747937 1.432748 32 8 0 -2.071643 -1.497198 1.874735 33 8 0 -5.103758 -1.178163 0.093230 34 8 0 4.278205 -0.165352 -0.548815 35 8 0 1.436997 -0.121894 -0.491776 36 8 0 -3.064341 -0.268756 -0.056941 37 8 0 -0.772552 -0.936325 -0.155199 38 15 0 0.091149 0.297254 0.046288 39 15 0 -2.111919 -1.337447 0.422065 40 1 0 -2.261874 4.405014 -1.588356 41 1 0 -3.204887 5.347444 -0.424682 42 1 0 -2.171470 4.022319 0.133459 43 1 0 9.559470 1.648018 -0.926076 44 1 0 7.906811 0.198373 -1.803323 45 1 0 -6.980324 -2.725382 -0.852987 46 1 0 -8.078315 -2.596686 0.541221 47 1 0 1.594898 -2.146117 -0.320355 48 1 0 2.360508 -1.190059 0.970211 49 1 0 -6.457252 -1.063739 1.661603 50 1 0 3.272173 -1.290036 -1.949865 51 1 0 -4.941938 1.005994 -1.400055 52 1 0 -7.248786 -0.139129 -1.156886 53 1 0 4.018803 -2.976417 0.452410 54 1 0 -6.383211 1.545631 1.254858 55 1 0 6.058260 -2.036236 0.673993 56 1 0 5.732286 -0.459307 -1.917691 57 1 0 -4.293956 0.164906 1.467303 58 1 0 7.172684 2.185508 2.356565 59 1 0 -3.545908 2.331588 0.689104 60 1 0 -6.690531 -4.410244 0.648543 61 1 0 -8.966759 0.782057 -0.085632 62 1 0 3.244789 -3.817321 -1.489278 63 1 0 -7.908211 2.539088 0.035479 64 1 0 7.565287 -2.304991 -0.980459 65 1 0 -0.162811 2.240997 -0.710174 66 1 0 -2.166460 -3.418654 0.118516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1811279 0.0294193 0.0265586 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5303.7094791641 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.81405285 A.U. after 13 cycles Convg = 0.5187D-08 -V/T = 2.0066 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.107714578 RMS 0.015615102 Step number 3 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00263 0.00285 0.00509 0.00550 Eigenvalues --- 0.00956 0.01304 0.01311 0.01342 0.01344 Eigenvalues --- 0.01358 0.01363 0.01374 0.01479 0.01615 Eigenvalues --- 0.02035 0.02124 0.02170 0.02475 0.02489 Eigenvalues --- 0.02585 0.02593 0.02633 0.02667 0.02669 Eigenvalues --- 0.02721 0.02739 0.02818 0.02873 0.02955 Eigenvalues --- 0.02967 0.03012 0.03638 0.04122 0.04239 Eigenvalues --- 0.04272 0.04571 0.04789 0.04857 0.05018 Eigenvalues --- 0.05055 0.05090 0.05184 0.05186 0.05290 Eigenvalues --- 0.05323 0.05347 0.05358 0.05367 0.05492 Eigenvalues --- 0.05501 0.05504 0.05750 0.05757 0.05769 Eigenvalues --- 0.05802 0.06050 0.06075 0.06269 0.06278 Eigenvalues --- 0.06728 0.07100 0.07422 0.07813 0.07871 Eigenvalues --- 0.08130 0.08580 0.09380 0.10601 0.11189 Eigenvalues --- 0.11317 0.11543 0.11577 0.13583 0.13734 Eigenvalues --- 0.13917 0.14362 0.14393 0.14498 0.14712 Eigenvalues --- 0.14954 0.15192 0.15372 0.15675 0.15822 Eigenvalues --- 0.15989 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16125 0.16572 0.16973 Eigenvalues --- 0.17199 0.18794 0.19129 0.19173 0.19847 Eigenvalues --- 0.20261 0.21694 0.21923 0.21975 0.22055 Eigenvalues --- 0.22073 0.22326 0.22366 0.22395 0.23407 Eigenvalues --- 0.24472 0.24695 0.24989 0.24993 0.24999 Eigenvalues --- 0.25000 0.25000 0.25319 0.25584 0.25708 Eigenvalues --- 0.25931 0.26102 0.26211 0.27214 0.27348 Eigenvalues --- 0.27969 0.27998 0.28669 0.33679 0.33859 Eigenvalues --- 0.34045 0.34068 0.34124 0.34136 0.34207 Eigenvalues --- 0.34230 0.34252 0.34271 0.34310 0.34486 Eigenvalues --- 0.34538 0.34598 0.34617 0.34720 0.38067 Eigenvalues --- 0.38382 0.38778 0.38956 0.39244 0.41446 Eigenvalues --- 0.41525 0.41607 0.41730 0.41757 0.42141 Eigenvalues --- 0.44805 0.48409 0.48818 0.49100 0.51087 Eigenvalues --- 0.51274 0.51339 0.51402 0.51424 0.51502 Eigenvalues --- 0.54296 0.56079 0.56320 0.58535 0.60773 Eigenvalues --- 0.61199 0.62807 0.63545 0.66715 0.74656 Eigenvalues --- 0.76753 0.79908 0.92950 0.93378 0.93925 Eigenvalues --- 0.94446 0.96089 0.96809 0.99190 0.99504 Eigenvalues --- 0.99639 1.008231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.903 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 5.22311 -4.22311 Cosine: 0.903 > 0.500 Length: 1.106 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.10179868 RMS(Int)= 0.00355317 Iteration 2 RMS(Cart)= 0.00589419 RMS(Int)= 0.00027447 Iteration 3 RMS(Cart)= 0.00002544 RMS(Int)= 0.00027419 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78387 0.02971 0.02376 0.00323 0.02699 2.81086 R2 2.06565 0.00046 0.00041 0.00101 0.00142 2.06707 R3 2.06445 0.00081 0.00084 0.00021 0.00105 2.06551 R4 2.06923 0.00286 0.00212 -0.00169 0.00043 2.06966 R5 2.55517 0.00524 -0.00039 -0.00155 -0.00199 2.55319 R6 2.64587 0.04334 0.02536 0.00534 0.03071 2.67658 R7 1.94660 0.04124 0.02480 0.00266 0.02747 1.97407 R8 2.57246 0.02553 0.01280 0.00161 0.01434 2.58680 R9 1.95223 0.04234 0.02569 0.00168 0.02737 1.97959 R10 2.90092 -0.01074 -0.01212 -0.00276 -0.01488 2.88604 R11 2.69582 -0.00053 -0.00030 -0.00336 -0.00365 2.69217 R12 2.07061 0.00332 0.00329 -0.00027 0.00302 2.07364 R13 2.06728 0.00324 0.00309 0.00011 0.00320 2.07048 R14 2.89509 -0.00611 -0.00826 -0.00388 -0.01214 2.88294 R15 2.58908 0.03889 0.02300 0.00888 0.03188 2.62096 R16 2.07519 0.00214 0.00143 -0.00077 0.00066 2.07585 R17 2.07215 0.00046 0.00004 -0.00047 -0.00044 2.07172 R18 2.54397 0.04822 0.02435 0.00579 0.03020 2.57417 R19 2.32507 0.00697 -0.00041 -0.00411 -0.00452 2.32054 R20 2.54457 0.04223 0.02130 0.00062 0.02197 2.56655 R21 2.58867 0.02983 0.01854 -0.00039 0.01814 2.60681 R22 2.31813 -0.00096 -0.00424 -0.00237 -0.00662 2.31151 R23 2.91783 -0.00871 -0.01220 0.00570 -0.00659 2.91123 R24 2.70233 -0.00076 -0.00101 0.00357 0.00259 2.70492 R25 2.07436 0.00237 0.00256 -0.00017 0.00239 2.07675 R26 2.92454 0.00092 0.00267 0.00257 0.00522 2.92975 R27 2.69765 -0.00008 -0.00083 0.00059 -0.00028 2.69737 R28 2.07619 0.00188 0.00193 -0.00030 0.00163 2.07782 R29 2.93767 -0.00698 -0.00918 -0.00335 -0.01255 2.92512 R30 2.92880 -0.00586 -0.00864 0.00307 -0.00547 2.92333 R31 2.68777 0.01817 0.01414 -0.00213 0.01201 2.69979 R32 2.07249 -0.00021 -0.00012 -0.00196 -0.00208 2.07041 R33 2.93485 -0.00735 -0.00876 -0.00598 -0.01478 2.92007 R34 2.69526 0.00065 0.00121 -0.00304 -0.00183 2.69343 R35 2.07297 0.00254 0.00263 -0.00026 0.00237 2.07534 R36 2.91294 -0.00177 0.00061 0.00495 0.00555 2.91848 R37 2.69498 -0.00206 -0.00137 -0.00624 -0.00761 2.68737 R38 2.07228 0.00158 0.00160 0.00031 0.00191 2.07419 R39 2.69089 -0.00175 -0.00093 -0.00369 -0.00462 2.68627 R40 2.07561 0.00342 0.00358 -0.00026 0.00332 2.07893 R41 2.92493 0.00079 0.00029 -0.00188 -0.00160 2.92333 R42 2.69172 -0.00285 -0.00213 -0.00633 -0.00846 2.68326 R43 2.07085 0.00092 0.00111 -0.00086 0.00025 2.07110 R44 2.71305 0.01446 0.01229 -0.00028 0.01200 2.72505 R45 2.69555 -0.00602 -0.00768 -0.00389 -0.01148 2.68407 R46 2.07878 -0.00012 0.00007 -0.00058 -0.00051 2.07827 R47 2.69723 -0.01327 -0.01401 -0.00117 -0.01516 2.68207 R48 2.56755 0.03591 0.02094 0.00770 0.02864 2.59618 R49 2.07923 0.00198 0.00186 0.00041 0.00227 2.08150 R50 2.51720 0.03819 0.01955 0.00064 0.02019 2.53739 R51 2.32168 0.00226 -0.00137 -0.00241 -0.00377 2.31790 R52 1.83424 0.04220 0.02023 0.00330 0.02353 1.85777 R53 1.83388 0.04268 0.02019 0.00206 0.02226 1.85614 R54 1.84231 -0.00591 -0.00409 0.00005 -0.00403 1.83828 R55 1.84341 -0.00504 -0.00367 0.00030 -0.00336 1.84005 R56 1.84482 -0.00614 -0.00439 0.00037 -0.00402 1.84080 R57 1.84440 -0.00526 -0.00383 -0.00001 -0.00384 1.84055 R58 1.84336 -0.00461 -0.00331 0.00019 -0.00313 1.84023 R59 2.83457 0.09081 0.03659 0.00953 0.04612 2.88069 R60 1.73874 0.05429 0.02054 0.00554 0.02608 1.76482 R61 2.83542 0.09141 0.03615 0.00923 0.04538 2.88080 R62 1.73917 0.05305 0.02035 0.00563 0.02598 1.76515 R63 2.76252 0.02468 0.00962 -0.00281 0.00681 2.76933 R64 2.76275 0.02455 0.00954 -0.00327 0.00627 2.76902 R65 2.85124 0.08542 0.03460 0.00758 0.04218 2.89341 R66 2.85258 0.07944 0.03289 0.00976 0.04266 2.89524 R67 2.87107 0.09666 0.03800 0.00973 0.04773 2.91880 R68 2.85845 0.10771 0.04097 0.01010 0.05107 2.90952 A1 1.90331 -0.00283 -0.00760 -0.00057 -0.00822 1.89509 A2 1.92484 -0.00101 -0.00393 -0.00090 -0.00489 1.91995 A3 1.98058 0.00395 0.00776 -0.00112 0.00665 1.98723 A4 1.88726 -0.00063 -0.00394 -0.00320 -0.00726 1.88000 A5 1.87867 0.00102 0.00548 0.00477 0.01026 1.88893 A6 1.88656 -0.00062 0.00206 0.00101 0.00307 1.88963 A7 2.06157 0.00809 0.00911 0.00131 0.01035 2.07192 A8 2.11435 -0.00158 0.00145 0.00064 0.00211 2.11646 A9 2.10726 -0.00651 -0.01057 -0.00195 -0.01250 2.09476 A10 2.14344 0.00578 0.00313 -0.00188 0.00112 2.14456 A11 2.05600 0.00733 0.02034 0.00485 0.02525 2.08125 A12 2.08374 -0.01311 -0.02349 -0.00296 -0.02639 2.05735 A13 1.91204 -0.00778 -0.00917 -0.00121 -0.01035 1.90169 A14 1.92443 -0.00214 -0.00804 -0.00374 -0.01180 1.91263 A15 1.91356 -0.00316 -0.01354 0.00484 -0.00871 1.90485 A16 1.90980 0.00631 0.01813 -0.00647 0.01151 1.92131 A17 1.90666 0.00647 0.01487 0.00345 0.01819 1.92485 A18 1.89717 0.00048 -0.00158 0.00321 0.00124 1.89841 A19 1.93057 -0.00150 -0.00698 -0.00290 -0.00987 1.92070 A20 1.87448 0.00149 0.00639 0.00484 0.01117 1.88565 A21 1.90438 0.00103 0.00657 -0.00504 0.00147 1.90585 A22 1.93390 -0.00093 -0.00741 -0.00077 -0.00814 1.92576 A23 1.92840 0.00013 -0.00162 0.00262 0.00101 1.92942 A24 1.89075 -0.00013 0.00373 0.00129 0.00493 1.89568 A25 2.05540 -0.02023 -0.02431 -0.00138 -0.02562 2.02978 A26 2.13870 0.01167 0.01672 0.00369 0.02037 2.15907 A27 2.08905 0.00856 0.00757 -0.00228 0.00526 2.09431 A28 2.06255 -0.02037 -0.02424 -0.00031 -0.02453 2.03802 A29 2.04414 0.02693 0.02594 0.00812 0.03402 2.07815 A30 2.17623 -0.00658 -0.00191 -0.00745 -0.00940 2.16683 A31 2.00941 -0.00682 -0.01460 0.00322 -0.01126 1.99814 A32 1.85061 0.00363 0.01001 0.00013 0.01014 1.86075 A33 1.88213 0.00174 0.00430 -0.00407 0.00009 1.88222 A34 1.89036 -0.00008 -0.00443 0.00468 0.00015 1.89051 A35 1.91568 0.00160 -0.00132 0.00150 0.00015 1.91583 A36 1.91349 0.00016 0.00744 -0.00606 0.00137 1.91486 A37 1.97901 0.00011 -0.00155 0.00337 0.00186 1.98087 A38 1.90921 -0.00185 -0.00261 0.00212 -0.00041 1.90880 A39 1.90496 0.00173 0.00315 -0.00097 0.00210 1.90707 A40 1.85715 0.00244 0.00586 -0.00234 0.00342 1.86057 A41 1.91784 -0.00304 -0.01457 0.00146 -0.01312 1.90472 A42 1.89358 0.00062 0.01044 -0.00397 0.00647 1.90005 A43 1.86180 -0.00197 -0.00847 0.01135 0.00281 1.86461 A44 2.01706 -0.00045 -0.00066 -0.01445 -0.01516 2.00190 A45 1.90024 0.00178 0.00733 -0.00303 0.00420 1.90443 A46 1.91757 0.00010 -0.00735 0.01666 0.00931 1.92688 A47 1.86977 0.00071 0.00529 0.00279 0.00812 1.87789 A48 1.89212 -0.00006 0.00444 -0.01190 -0.00754 1.88457 A49 1.92778 -0.00094 -0.00728 0.00169 -0.00587 1.92190 A50 1.90709 -0.00152 -0.00789 0.00950 0.00166 1.90875 A51 1.89747 -0.00003 -0.00157 0.00284 0.00126 1.89872 A52 1.94927 0.00003 0.00234 -0.01226 -0.00993 1.93934 A53 1.89268 0.00038 -0.00068 0.00059 -0.00002 1.89266 A54 1.88842 0.00216 0.01566 -0.00218 0.01344 1.90186 A55 1.80960 -0.00107 -0.00180 -0.00047 -0.00246 1.80714 A56 1.94617 0.00524 0.00895 -0.00359 0.00512 1.95129 A57 1.94707 -0.00261 -0.00796 0.00215 -0.00578 1.94129 A58 1.98780 -0.00611 -0.02086 0.00065 -0.02003 1.96776 A59 1.89959 0.00083 -0.00100 0.00521 0.00427 1.90386 A60 1.87435 0.00333 0.02101 -0.00346 0.01755 1.89189 A61 1.93731 0.00065 -0.01013 0.00379 -0.00652 1.93079 A62 1.94010 -0.00367 -0.00827 -0.00136 -0.00947 1.93063 A63 1.89232 -0.00068 -0.00513 0.00588 0.00071 1.89303 A64 1.92527 0.00299 0.00797 -0.00213 0.00574 1.93101 A65 1.89852 -0.00216 -0.00317 -0.00155 -0.00483 1.89370 A66 1.86823 0.00289 0.01986 -0.00481 0.01502 1.88325 A67 1.82101 -0.00280 -0.00835 0.00007 -0.00849 1.81252 A68 1.96609 -0.00158 -0.00759 0.00480 -0.00280 1.96329 A69 1.90236 0.00023 -0.00187 0.00059 -0.00130 1.90106 A70 1.96797 0.00341 0.00483 -0.00224 0.00268 1.97065 A71 1.91423 -0.00189 -0.00672 -0.00295 -0.00983 1.90440 A72 1.89071 0.00235 0.01840 -0.00035 0.01806 1.90877 A73 1.99390 0.00206 0.00218 0.00161 0.00384 1.99774 A74 1.82551 0.00468 0.00778 -0.00243 0.00513 1.83064 A75 1.90406 -0.00032 0.00013 0.00412 0.00398 1.90803 A76 1.98230 -0.00580 -0.00731 -0.01708 -0.02438 1.95792 A77 1.91135 -0.00398 -0.02382 0.00859 -0.01515 1.89620 A78 1.83839 0.00394 0.02463 0.00554 0.03004 1.86844 A79 1.92067 0.00226 0.00747 0.00169 0.00915 1.92982 A80 1.94362 -0.00843 -0.01904 0.00070 -0.01832 1.92529 A81 1.90556 0.00280 0.00788 -0.00204 0.00578 1.91134 A82 1.86523 0.00326 0.00611 0.00051 0.00672 1.87195 A83 1.92855 -0.00182 -0.00267 -0.00148 -0.00424 1.92431 A84 1.90003 0.00183 -0.00004 0.00066 0.00062 1.90065 A85 2.08176 -0.01633 -0.02323 0.00287 -0.02045 2.06131 A86 2.06125 0.01285 0.01862 0.00430 0.02284 2.08409 A87 2.13963 0.00346 0.00422 -0.00608 -0.00195 2.13768 A88 2.16658 0.01581 0.02640 -0.00123 0.02524 2.19182 A89 2.06232 -0.00533 -0.00795 0.00065 -0.00739 2.05492 A90 2.05423 -0.01049 -0.01851 0.00053 -0.01807 2.03616 A91 2.22423 -0.01060 -0.01353 -0.02059 -0.03416 2.19006 A92 2.02975 0.00423 0.00596 0.00944 0.01536 2.04511 A93 2.02804 0.00632 0.00695 0.01138 0.01828 2.04633 A94 2.07515 0.01089 0.00962 0.00288 0.01238 2.08753 A95 2.06564 -0.00432 -0.00773 0.01966 0.01194 2.07757 A96 2.14212 -0.00659 -0.00206 -0.02268 -0.02473 2.11739 A97 1.85173 0.00245 0.00528 0.00556 0.01084 1.86258 A98 1.84581 0.00390 0.01004 -0.00793 0.00211 1.84792 A99 1.84142 0.00440 0.00929 0.00227 0.01156 1.85297 A100 1.84130 0.00285 0.00756 -0.00273 0.00483 1.84613 A101 1.84829 0.00439 0.00883 -0.00223 0.00660 1.85489 A102 2.06872 -0.00794 -0.03215 -0.00336 -0.03551 2.03321 A103 2.07251 -0.00736 -0.03157 -0.00733 -0.03890 2.03361 A104 2.02855 -0.00338 -0.01414 0.00196 -0.01226 2.01629 A105 1.86984 -0.00461 -0.01084 0.00551 -0.00543 1.86441 A106 2.20062 0.00047 -0.01138 -0.00564 -0.01702 2.18359 A107 2.23159 -0.00520 -0.01733 -0.01044 -0.02777 2.20382 A108 2.30241 0.02251 0.00302 -0.00404 -0.00102 2.30138 A109 1.94441 0.01483 0.03518 -0.00727 0.02832 1.97273 A110 1.88984 -0.01550 -0.03072 -0.00366 -0.03579 1.85405 A111 1.87547 -0.02093 -0.04170 0.00741 -0.03555 1.83992 A112 1.93689 0.01535 0.03929 -0.00612 0.03329 1.97019 A113 2.00213 0.00526 0.01279 -0.00133 0.01171 2.01385 A114 1.80723 -0.00239 -0.02135 0.01236 -0.01088 1.79635 A115 1.92522 0.01741 0.04409 -0.01385 0.03041 1.95562 A116 1.88935 -0.00972 -0.02395 0.00182 -0.02376 1.86559 A117 1.86032 -0.01283 -0.03097 0.00306 -0.02935 1.83097 A118 1.99330 0.00654 0.02264 -0.00284 0.01999 2.01329 A119 1.96469 0.01011 0.01993 0.00035 0.02067 1.98536 A120 1.82330 -0.01499 -0.03870 0.01320 -0.02691 1.79640 D1 2.11729 0.00109 -0.00441 0.01946 0.01504 2.13234 D2 -0.98966 0.00188 0.01079 -0.01488 -0.00417 -0.99383 D3 -2.09598 -0.00201 -0.01629 0.01467 -0.00153 -2.09751 D4 1.08025 -0.00122 -0.00109 -0.01967 -0.02075 1.05950 D5 0.02344 -0.00079 -0.01109 0.01454 0.00349 0.02692 D6 -3.08352 -0.00000 0.00411 -0.01980 -0.01573 -3.09925 D7 -0.00077 -0.00044 -0.00157 -0.00462 -0.00628 -0.00705 D8 3.13647 -0.00107 -0.00834 -0.00035 -0.00891 3.12757 D9 -3.14023 0.00017 0.00217 -0.00079 0.00143 -3.13880 D10 -0.00299 -0.00046 -0.00460 0.00348 -0.00120 -0.00419 D11 0.01072 0.00057 0.00491 0.00367 0.00857 0.01930 D12 -3.13881 0.00047 0.00199 0.00697 0.00902 -3.12980 D13 -3.13299 -0.00002 0.00117 -0.00015 0.00098 -3.13201 D14 0.00066 -0.00013 -0.00174 0.00316 0.00142 0.00208 D15 -0.03727 -0.00077 -0.00451 -0.00276 -0.00749 -0.04476 D16 3.12879 0.00000 0.00368 0.00378 0.00753 3.13631 D17 3.10874 -0.00019 0.00239 -0.00712 -0.00502 3.10372 D18 -0.00838 0.00059 0.01058 -0.00058 0.01000 0.00161 D19 -3.11500 0.00049 0.09436 -0.05083 0.04346 -3.07154 D20 1.07861 0.00211 0.10157 -0.05873 0.04295 1.12155 D21 -0.96991 -0.00078 0.08588 -0.04978 0.03607 -0.93383 D22 1.06536 -0.00102 0.08283 -0.03970 0.04308 1.10845 D23 -1.02422 0.00060 0.09004 -0.04760 0.04257 -0.98165 D24 -3.07273 -0.00229 0.07435 -0.03865 0.03570 -3.03703 D25 -1.02281 0.00170 0.09855 -0.04437 0.05407 -0.96873 D26 -3.11239 0.00332 0.10576 -0.05228 0.05356 -3.05883 D27 1.12228 0.00043 0.09006 -0.04332 0.04669 1.16897 D28 -3.12959 -0.00058 -0.00817 0.00807 -0.00011 -3.12970 D29 -1.01789 -0.00412 -0.01236 -0.00134 -0.01396 -1.03186 D30 1.05718 0.00406 0.00480 0.00077 0.00584 1.06302 D31 -3.11516 0.00221 0.07221 -0.02093 0.05128 -3.06388 D32 1.09832 0.00033 0.06758 -0.02157 0.04605 1.14437 D33 -0.97104 -0.00035 0.05462 -0.01743 0.03719 -0.93385 D34 -1.00272 0.00112 0.06305 -0.02056 0.04244 -0.96028 D35 -3.07242 -0.00076 0.05842 -0.02119 0.03721 -3.03521 D36 1.14140 -0.00144 0.04546 -0.01705 0.02835 1.16975 D37 1.04318 0.00234 0.07436 -0.01904 0.05534 1.09852 D38 -1.02653 0.00046 0.06973 -0.01967 0.05011 -0.97641 D39 -3.09589 -0.00023 0.05677 -0.01553 0.04125 -3.05464 D40 -3.13138 -0.00046 -0.00733 0.00618 -0.00111 -3.13250 D41 1.07499 -0.00075 -0.00601 0.00250 -0.00355 1.07144 D42 -1.02074 -0.00007 -0.00476 -0.00034 -0.00509 -1.02583 D43 0.01884 0.00016 -0.00229 0.00479 0.00264 0.02147 D44 -3.13453 -0.00081 -0.01067 -0.00134 -0.01197 3.13669 D45 -3.11505 0.00024 0.00051 0.00155 0.00213 -3.11292 D46 0.01477 -0.00073 -0.00788 -0.00458 -0.01247 0.00230 D47 -0.05675 -0.00019 -0.00272 -0.01208 -0.01470 -0.07145 D48 3.09656 0.00075 0.00560 -0.00598 -0.00030 3.09626 D49 3.06094 -0.00141 -0.01455 0.00395 -0.01061 3.05033 D50 -0.06893 -0.00047 -0.00623 0.01006 0.00379 -0.06514 D51 0.06395 0.00033 0.00565 0.01086 0.01641 0.08036 D52 -3.10325 -0.00044 -0.00298 0.00466 0.00160 -3.10164 D53 -3.05177 0.00118 0.01824 -0.00674 0.01147 -3.04031 D54 0.06422 0.00041 0.00961 -0.01294 -0.00334 0.06088 D55 -3.00274 -0.00199 -0.03033 -0.00075 -0.03108 -3.03382 D56 1.12951 -0.00038 -0.02301 0.00712 -0.01591 1.11360 D57 -0.92804 -0.00210 -0.03647 0.00271 -0.03380 -0.96184 D58 -0.93524 -0.00173 -0.03003 0.00479 -0.02519 -0.96043 D59 -3.08617 -0.00012 -0.02271 0.01266 -0.01002 -3.09619 D60 1.13947 -0.00184 -0.03617 0.00825 -0.02791 1.11155 D61 1.15336 -0.00065 -0.02444 0.00113 -0.02334 1.13001 D62 -0.99758 0.00096 -0.01712 0.00900 -0.00817 -1.00576 D63 -3.05513 -0.00075 -0.03058 0.00459 -0.02607 -3.08119 D64 -3.06960 -0.00370 -0.00336 0.00131 -0.00215 -3.07175 D65 1.04779 0.00237 0.01068 -0.00531 0.00524 1.05303 D66 -1.04217 0.00038 0.01057 -0.00639 0.00416 -1.03801 D67 -2.38436 -0.00018 0.01095 0.00907 0.02002 -2.36434 D68 1.75286 0.00501 0.03231 0.01054 0.04289 1.79575 D69 -0.34285 -0.00104 0.00492 0.01594 0.02092 -0.32193 D70 -0.28486 -0.00076 0.01073 0.01212 0.02293 -0.26193 D71 -2.43083 0.00442 0.03210 0.01359 0.04581 -2.38502 D72 1.75664 -0.00163 0.00471 0.01900 0.02384 1.78048 D73 1.76183 -0.00025 0.01887 0.00687 0.02568 1.78751 D74 -0.38414 0.00494 0.04024 0.00834 0.04855 -0.33559 D75 -2.47985 -0.00111 0.01285 0.01374 0.02658 -2.45327 D76 2.74876 0.00135 -0.00091 -0.00170 -0.00262 2.74614 D77 0.60475 0.00080 -0.00110 -0.00556 -0.00672 0.59803 D78 -1.45800 0.00273 0.00750 -0.00398 0.00351 -1.45449 D79 -0.96711 0.00101 -0.01542 0.01367 -0.00172 -0.96883 D80 -3.11698 -0.00070 -0.01245 0.01467 0.00217 -3.11481 D81 1.11724 -0.00168 -0.02876 0.01773 -0.01106 1.10618 D82 -3.10431 0.00267 0.00103 -0.00689 -0.00583 -3.11014 D83 1.02900 0.00097 0.00400 -0.00589 -0.00194 1.02706 D84 -1.01996 -0.00002 -0.01231 -0.00283 -0.01517 -1.03513 D85 1.04524 0.00168 -0.01001 0.02132 0.01135 1.05659 D86 -1.10463 -0.00002 -0.00705 0.02233 0.01524 -1.08939 D87 3.12959 -0.00101 -0.02336 0.02539 0.00201 3.13160 D88 1.00376 0.00217 0.01094 -0.01513 -0.00420 0.99957 D89 3.06885 0.00240 0.01148 -0.01298 -0.00155 3.06730 D90 -1.11575 0.00120 0.00460 -0.01306 -0.00853 -1.12428 D91 -3.08092 0.00036 -0.00031 -0.01494 -0.01522 -3.09613 D92 -1.01583 0.00059 0.00022 -0.01278 -0.01257 -1.02840 D93 1.08276 -0.00061 -0.00666 -0.01286 -0.01955 1.06321 D94 -1.02900 0.00074 0.00406 -0.01859 -0.01448 -1.04348 D95 1.03610 0.00097 0.00460 -0.01644 -0.01184 1.02426 D96 3.13468 -0.00023 -0.00228 -0.01651 -0.01882 3.11586 D97 -1.50277 -0.00464 -0.06348 0.00813 -0.05543 -1.55819 D98 1.69305 -0.00372 -0.04732 0.00215 -0.04526 1.64779 D99 2.67316 -0.00181 -0.04610 -0.00945 -0.05552 2.61764 D100 -0.41421 -0.00088 -0.02994 -0.01543 -0.04535 -0.45956 D101 0.63519 -0.00267 -0.05092 -0.01523 -0.06609 0.56911 D102 -2.45218 -0.00175 -0.03476 -0.02121 -0.05592 -2.50810 D103 0.96100 0.00092 0.03053 -0.01243 0.01799 0.97900 D104 3.11938 -0.00121 0.01850 -0.01301 0.00538 3.12476 D105 -1.11963 0.00272 0.04509 -0.02097 0.02402 -1.09561 D106 3.08725 -0.00166 0.01692 -0.00753 0.00937 3.09661 D107 -1.03756 -0.00378 0.00489 -0.00812 -0.00325 -1.04081 D108 1.00661 0.00015 0.03149 -0.01608 0.01539 1.02201 D109 -1.11661 0.00127 0.03717 -0.01724 0.01991 -1.09670 D110 1.04177 -0.00086 0.02514 -0.01783 0.00730 1.04907 D111 3.08594 0.00307 0.05174 -0.02578 0.02594 3.11189 D112 -3.00198 0.00113 0.04164 -0.00248 0.03907 -2.96290 D113 1.14308 0.00336 0.05482 -0.00302 0.05190 1.19498 D114 -0.93877 0.00148 0.04437 0.00500 0.04936 -0.88941 D115 -0.10465 -0.00007 -0.01761 -0.01145 -0.02891 -0.13356 D116 -2.24498 -0.00149 -0.01359 -0.01150 -0.02506 -2.27005 D117 1.93913 -0.00359 -0.03063 -0.01455 -0.04514 1.89399 D118 2.01362 0.00225 -0.01953 -0.01580 -0.03517 1.97845 D119 -0.12671 0.00082 -0.01551 -0.01585 -0.03133 -0.15804 D120 -2.22578 -0.00127 -0.03255 -0.01890 -0.05141 -2.27719 D121 -2.17913 0.00312 -0.00698 -0.01611 -0.02293 -2.20206 D122 1.96372 0.00170 -0.00296 -0.01616 -0.01908 1.94464 D123 -0.13535 -0.00040 -0.02000 -0.01921 -0.03916 -0.17451 D124 -1.07857 -0.00214 -0.02266 -0.01381 -0.03670 -1.11527 D125 -3.11907 -0.00034 -0.01270 -0.01114 -0.02385 3.14026 D126 1.05947 0.00010 -0.01331 -0.01568 -0.02874 1.03074 D127 -2.97214 0.00296 0.05150 0.00948 0.06097 -2.91117 D128 1.15429 0.00257 0.06461 0.00709 0.07187 1.22616 D129 -0.90857 0.00184 0.05278 0.01292 0.06555 -0.84302 D130 2.63826 -0.00001 0.01934 -0.01460 0.00482 2.64308 D131 0.46030 0.00262 0.02156 0.00776 0.02949 0.48979 D132 -1.49950 -0.00398 -0.01017 0.00087 -0.00921 -1.50871 D133 -1.50582 -0.00185 0.00727 -0.00995 -0.00267 -1.50849 D134 2.59940 0.00078 0.00949 0.01241 0.02199 2.62140 D135 0.63960 -0.00583 -0.02224 0.00552 -0.01670 0.62290 D136 0.60270 0.00209 0.02916 -0.01394 0.01518 0.61788 D137 -1.57526 0.00471 0.03138 0.00841 0.03985 -1.53541 D138 2.74812 -0.00189 -0.00035 0.00152 0.00115 2.74927 D139 -3.12187 0.00071 0.03112 0.02745 0.05850 -3.06337 D140 1.10579 0.00305 0.04380 0.02558 0.06949 1.17528 D141 -1.01611 0.00159 0.03655 0.03099 0.06749 -0.94863 D142 1.65769 0.00192 0.06644 0.08227 0.14880 1.80649 D143 -1.45844 0.00246 0.07485 0.08867 0.16352 -1.29493 D144 -2.53338 0.00527 0.07288 0.06711 0.13992 -2.39347 D145 0.63367 0.00582 0.08129 0.07351 0.15463 0.78830 D146 -0.48377 0.00390 0.08312 0.06919 0.15243 -0.33134 D147 2.68328 0.00445 0.09153 0.07559 0.16714 2.85043 D148 -0.66776 -0.00175 -0.01263 -0.00251 -0.01528 -0.68303 D149 -2.85306 -0.00407 -0.01640 0.00791 -0.00862 -2.86168 D150 1.33857 0.00151 0.00064 0.00336 0.00442 1.34300 D151 -1.11001 -0.00257 -0.00350 0.01465 0.01118 -1.09884 D152 3.06041 0.00434 0.01151 0.01252 0.02400 3.08441 D153 0.99571 0.00122 0.00943 0.01224 0.02163 1.01735 D154 3.08889 -0.00308 -0.02604 -0.01798 -0.04396 3.04494 D155 -1.09618 -0.00314 -0.02406 -0.01519 -0.03926 -1.13543 D156 0.98705 -0.00248 -0.02382 -0.01631 -0.04017 0.94689 D157 -2.87142 -0.00441 -0.03543 -0.03601 -0.07138 -2.94281 D158 0.21599 -0.00538 -0.05159 -0.03009 -0.08163 0.13436 D159 0.23390 -0.00506 -0.05117 0.00017 -0.05104 0.18286 D160 -2.96187 -0.00604 -0.06733 0.00609 -0.06130 -3.02316 D161 0.70971 0.00448 0.01040 -0.00962 0.00093 0.71065 D162 -1.42491 -0.01375 -0.04057 0.00514 -0.03421 -1.45912 D163 2.91656 0.00620 0.02126 -0.01093 0.00896 2.92552 D164 -0.65829 0.00181 0.01183 0.00796 0.01991 -0.63838 D165 -2.85079 -0.01139 -0.02949 0.01957 -0.00915 -2.85993 D166 1.47965 0.01631 0.04292 0.00215 0.04417 1.52382 D167 -2.93685 0.01428 0.03215 -0.01710 0.01427 -2.92259 D168 1.20712 -0.00365 -0.01633 -0.00170 -0.01786 1.18926 D169 -0.94956 -0.01684 -0.03986 -0.00443 -0.04368 -0.99324 D170 1.40294 0.01567 0.04217 -0.00005 0.04129 1.44423 D171 -0.74894 -0.00406 -0.01229 0.01847 0.00608 -0.74286 D172 -2.90277 -0.01005 -0.02394 0.01041 -0.01259 -2.91536 D173 -1.42127 -0.01315 -0.03643 -0.00860 -0.04420 -1.46546 D174 0.75106 -0.00636 -0.01361 -0.01327 -0.02694 0.72412 D175 2.86430 0.01390 0.02747 -0.01314 0.01356 2.87786 D176 3.07588 -0.01777 -0.04771 0.00046 -0.04622 3.02966 D177 -1.09439 0.00128 -0.00164 -0.01443 -0.01603 -1.11042 D178 1.07784 0.00521 0.01229 -0.00875 0.00247 1.08031 Item Value Threshold Converged? Maximum Force 0.107715 0.002500 NO RMS Force 0.015615 0.001667 NO Maximum Displacement 0.675473 0.010000 NO RMS Displacement 0.102123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857015 4.384089 -0.480042 2 6 0 8.622517 1.612463 -0.527194 3 6 0 7.681746 0.764154 -0.997043 4 6 0 -7.112233 -2.496890 0.128589 5 6 0 2.187789 -1.200850 -0.048481 6 6 0 8.487867 2.116119 0.789751 7 6 0 6.482595 0.788494 1.053322 8 6 0 -6.500392 -1.147406 0.498677 9 6 0 3.490737 -1.302099 -0.835560 10 6 0 -4.931670 1.224668 -0.296213 11 6 0 -7.191480 0.066633 -0.150805 12 6 0 4.330357 -2.556632 -0.482291 13 6 0 -6.403525 1.358037 0.164083 14 6 0 5.767675 -2.005938 -0.355769 15 6 0 5.647091 -0.541549 -0.839617 16 6 0 -4.361254 -0.040237 0.387689 17 6 0 -3.937949 3.418795 -0.815113 18 7 0 7.409905 1.676167 1.496865 19 7 0 -4.111399 2.358699 -0.009485 20 7 0 6.605525 0.362068 -0.252804 21 8 0 -6.448322 -3.522621 0.861175 22 8 0 -8.533118 0.155545 0.322041 23 8 0 4.214180 -3.566968 -1.476310 24 8 0 -7.019668 2.482954 -0.448800 25 8 0 6.706621 -2.760831 -1.107227 26 8 0 -0.472656 1.337410 -0.908810 27 8 0 -2.498819 -2.658471 -0.240398 28 8 0 9.280939 2.900093 1.303904 29 8 0 5.614238 0.401683 1.823093 30 8 0 -4.623229 3.605204 -1.815184 31 8 0 0.173873 0.821295 1.443809 32 8 0 -2.115871 -1.530398 1.934226 33 8 0 -5.139400 -1.180068 0.056537 34 8 0 4.308552 -0.168896 -0.544941 35 8 0 1.449207 -0.112909 -0.489525 36 8 0 -3.080425 -0.280911 -0.047040 37 8 0 -0.774283 -0.951891 -0.115293 38 15 0 0.090110 0.314471 0.071327 39 15 0 -2.133549 -1.364709 0.478429 40 1 0 -2.172804 4.450331 -1.330904 41 1 0 -3.280974 5.378089 -0.315993 42 1 0 -2.275782 4.108216 0.406278 43 1 0 9.432752 1.904747 -1.118247 44 1 0 7.766291 0.396528 -1.974323 45 1 0 -6.998129 -2.669369 -0.949070 46 1 0 -8.180272 -2.486179 0.372788 47 1 0 1.624854 -2.131680 -0.201280 48 1 0 2.418091 -1.102363 1.018826 49 1 0 -6.532462 -1.051890 1.593017 50 1 0 3.264845 -1.310937 -1.911606 51 1 0 -4.908121 1.055227 -1.378389 52 1 0 -7.205423 -0.075023 -1.239762 53 1 0 4.022919 -2.982081 0.481673 54 1 0 -6.415086 1.517390 1.252541 55 1 0 6.058869 -2.011969 0.700798 56 1 0 5.757484 -0.509433 -1.933363 57 1 0 -4.345819 0.106935 1.479184 58 1 0 7.298126 2.009120 2.415079 59 1 0 -3.591470 2.337152 0.823567 60 1 0 -6.854316 -4.365156 0.593604 61 1 0 -8.967994 0.825533 -0.234840 62 1 0 3.280186 -3.843622 -1.474000 63 1 0 -7.850381 2.628074 0.038530 64 1 0 7.582161 -2.384415 -0.907120 65 1 0 -0.182459 2.218813 -0.803507 66 1 0 -2.173415 -3.449863 0.134182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1804608 0.0292459 0.0264101 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5285.1821657330 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.87323454 A.U. after 13 cycles Convg = 0.9275D-08 -V/T = 2.0069 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.076564491 RMS 0.010976142 Step number 4 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00263 0.00288 0.00521 0.00546 Eigenvalues --- 0.00958 0.01204 0.01299 0.01342 0.01344 Eigenvalues --- 0.01357 0.01363 0.01373 0.01479 0.01603 Eigenvalues --- 0.02042 0.02120 0.02172 0.02475 0.02488 Eigenvalues --- 0.02574 0.02597 0.02638 0.02669 0.02670 Eigenvalues --- 0.02727 0.02739 0.02821 0.02873 0.02943 Eigenvalues --- 0.03014 0.03019 0.03686 0.04184 0.04267 Eigenvalues --- 0.04328 0.04628 0.04812 0.04894 0.05064 Eigenvalues --- 0.05101 0.05178 0.05241 0.05246 0.05276 Eigenvalues --- 0.05311 0.05362 0.05382 0.05400 0.05470 Eigenvalues --- 0.05501 0.05504 0.05745 0.05839 0.05855 Eigenvalues --- 0.05872 0.05989 0.06028 0.06189 0.06273 Eigenvalues --- 0.06666 0.07022 0.07380 0.07783 0.07950 Eigenvalues --- 0.08055 0.08560 0.09373 0.10474 0.11106 Eigenvalues --- 0.11177 0.11480 0.11550 0.13518 0.13678 Eigenvalues --- 0.13892 0.14311 0.14315 0.14388 0.14797 Eigenvalues --- 0.14929 0.15317 0.15448 0.15794 0.15917 Eigenvalues --- 0.15983 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16017 0.16327 0.16536 0.17044 Eigenvalues --- 0.17207 0.18771 0.19072 0.19115 0.19819 Eigenvalues --- 0.20178 0.21741 0.21792 0.21913 0.22053 Eigenvalues --- 0.22071 0.22157 0.22168 0.22375 0.23372 Eigenvalues --- 0.24401 0.24653 0.24995 0.24999 0.24999 Eigenvalues --- 0.25000 0.25037 0.25313 0.25561 0.25774 Eigenvalues --- 0.25901 0.26133 0.26261 0.27211 0.27350 Eigenvalues --- 0.27964 0.28058 0.28686 0.33679 0.33860 Eigenvalues --- 0.34046 0.34069 0.34124 0.34136 0.34207 Eigenvalues --- 0.34230 0.34252 0.34272 0.34312 0.34486 Eigenvalues --- 0.34538 0.34598 0.34617 0.34723 0.38137 Eigenvalues --- 0.38380 0.38844 0.38959 0.39225 0.41457 Eigenvalues --- 0.41522 0.41612 0.41737 0.41772 0.42152 Eigenvalues --- 0.44778 0.48412 0.48878 0.49304 0.51093 Eigenvalues --- 0.51296 0.51366 0.51402 0.51427 0.51503 Eigenvalues --- 0.54372 0.56007 0.56291 0.58550 0.60775 Eigenvalues --- 0.61200 0.63219 0.63690 0.66810 0.74927 Eigenvalues --- 0.76757 0.79664 0.92950 0.93385 0.93879 Eigenvalues --- 0.94444 0.96177 0.96754 0.99190 0.99507 Eigenvalues --- 0.99637 1.011611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.923 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.50900 -2.50900 Cosine: 0.923 > 0.500 Length: 1.083 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.13515700 RMS(Int)= 0.00772694 Iteration 2 RMS(Cart)= 0.02340725 RMS(Int)= 0.00038813 Iteration 3 RMS(Cart)= 0.00050977 RMS(Int)= 0.00025424 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81086 0.02024 0.02783 -0.00152 0.02631 2.83717 R2 2.06707 0.00034 0.00146 0.00009 0.00155 2.06862 R3 2.06551 0.00052 0.00108 -0.00018 0.00091 2.06641 R4 2.06966 0.00174 0.00044 -0.00111 -0.00067 2.06899 R5 2.55319 0.00362 -0.00205 -0.00009 -0.00220 2.55099 R6 2.67658 0.02985 0.03167 -0.00068 0.03102 2.70759 R7 1.97407 0.02836 0.02832 -0.00091 0.02741 2.00148 R8 2.58680 0.01706 0.01479 -0.00162 0.01309 2.59988 R9 1.97959 0.02905 0.02822 -0.00117 0.02705 2.00664 R10 2.88604 -0.00618 -0.01535 0.00657 -0.00878 2.87726 R11 2.69217 -0.00060 -0.00377 -0.00090 -0.00467 2.68750 R12 2.07364 0.00240 0.00312 0.00038 0.00350 2.07714 R13 2.07048 0.00206 0.00330 -0.00080 0.00250 2.07299 R14 2.88294 -0.00385 -0.01252 0.00187 -0.01066 2.87228 R15 2.62096 0.02799 0.03288 0.00269 0.03556 2.65652 R16 2.07585 0.00117 0.00068 -0.00139 -0.00070 2.07515 R17 2.07172 0.00029 -0.00045 -0.00017 -0.00062 2.07110 R18 2.57417 0.03433 0.03115 0.00189 0.03313 2.60730 R19 2.32054 0.00363 -0.00467 -0.00200 -0.00667 2.31388 R20 2.56655 0.02800 0.02266 -0.00314 0.01958 2.58613 R21 2.60681 0.02154 0.01871 0.00207 0.02075 2.62756 R22 2.31151 0.00033 -0.00682 0.00142 -0.00541 2.30610 R23 2.91123 -0.00610 -0.00680 -0.00027 -0.00716 2.90407 R24 2.70492 -0.00068 0.00267 -0.00078 0.00191 2.70683 R25 2.07675 0.00167 0.00247 0.00008 0.00255 2.07930 R26 2.92975 0.00125 0.00538 0.00318 0.00845 2.93820 R27 2.69737 -0.00006 -0.00029 0.00037 -0.00003 2.69734 R28 2.07782 0.00124 0.00168 -0.00029 0.00139 2.07921 R29 2.92512 -0.00379 -0.01294 0.00617 -0.00680 2.91833 R30 2.92333 -0.00486 -0.00565 -0.00393 -0.00948 2.91384 R31 2.69979 0.01347 0.01239 0.00263 0.01502 2.71480 R32 2.07041 0.00000 -0.00215 0.00057 -0.00158 2.06883 R33 2.92007 -0.00418 -0.01524 0.00567 -0.00958 2.91050 R34 2.69343 0.00118 -0.00188 0.00242 0.00054 2.69397 R35 2.07534 0.00164 0.00244 -0.00052 0.00192 2.07726 R36 2.91848 -0.00135 0.00572 -0.00111 0.00461 2.92310 R37 2.68737 -0.00126 -0.00785 0.00040 -0.00745 2.67992 R38 2.07419 0.00104 0.00197 -0.00025 0.00172 2.07590 R39 2.68627 -0.00062 -0.00477 0.00194 -0.00282 2.68344 R40 2.07893 0.00232 0.00343 -0.00024 0.00319 2.08212 R41 2.92333 0.00083 -0.00165 0.00108 -0.00050 2.92283 R42 2.68326 -0.00192 -0.00872 0.00001 -0.00872 2.67454 R43 2.07110 0.00007 0.00026 -0.00240 -0.00214 2.06896 R44 2.72505 0.00983 0.01238 -0.00077 0.01161 2.73666 R45 2.68407 -0.00344 -0.01184 0.00291 -0.00877 2.67530 R46 2.07827 -0.00018 -0.00053 -0.00042 -0.00095 2.07732 R47 2.68207 -0.00899 -0.01563 0.00023 -0.01539 2.66668 R48 2.59618 0.02550 0.02953 0.00156 0.03109 2.62727 R49 2.08150 0.00125 0.00234 -0.00055 0.00178 2.08328 R50 2.53739 0.02704 0.02082 0.00112 0.02194 2.55933 R51 2.31790 0.00146 -0.00389 -0.00027 -0.00416 2.31374 R52 1.85777 0.02897 0.02426 -0.00081 0.02346 1.88123 R53 1.85614 0.02901 0.02295 -0.00154 0.02142 1.87755 R54 1.83828 -0.00393 -0.00416 0.00049 -0.00367 1.83461 R55 1.84005 -0.00342 -0.00347 0.00025 -0.00321 1.83684 R56 1.84080 -0.00414 -0.00415 0.00035 -0.00380 1.83700 R57 1.84055 -0.00346 -0.00396 0.00054 -0.00342 1.83713 R58 1.84023 -0.00325 -0.00322 -0.00013 -0.00335 1.83688 R59 2.88069 0.06492 0.04756 0.00309 0.05065 2.93134 R60 1.76482 0.03755 0.02690 -0.00020 0.02670 1.79152 R61 2.88080 0.06583 0.04680 0.00380 0.05060 2.93140 R62 1.76515 0.03679 0.02679 0.00000 0.02680 1.79195 R63 2.76933 0.01671 0.00702 -0.00067 0.00635 2.77568 R64 2.76902 0.01656 0.00647 -0.00077 0.00570 2.77472 R65 2.89341 0.06040 0.04350 0.00196 0.04545 2.93887 R66 2.89524 0.05631 0.04399 0.00215 0.04614 2.94138 R67 2.91880 0.06850 0.04922 0.00248 0.05170 2.97050 R68 2.90952 0.07656 0.05267 0.00297 0.05564 2.96516 A1 1.89509 -0.00121 -0.00848 0.00721 -0.00134 1.89375 A2 1.91995 -0.00126 -0.00504 -0.00505 -0.01014 1.90981 A3 1.98723 0.00254 0.00686 -0.00223 0.00463 1.99185 A4 1.88000 -0.00053 -0.00749 -0.00022 -0.00784 1.87215 A5 1.88893 0.00042 0.01058 -0.00234 0.00822 1.89715 A6 1.88963 -0.00008 0.00317 0.00271 0.00589 1.89551 A7 2.07192 0.00565 0.01068 0.00052 0.01114 2.08306 A8 2.11646 -0.00105 0.00217 0.00028 0.00247 2.11893 A9 2.09476 -0.00460 -0.01289 -0.00077 -0.01365 2.08111 A10 2.14456 0.00394 0.00116 0.00003 0.00104 2.14560 A11 2.08125 0.00493 0.02604 -0.00176 0.02436 2.10561 A12 2.05735 -0.00888 -0.02721 0.00174 -0.02539 2.03196 A13 1.90169 -0.00476 -0.01067 0.00483 -0.00581 1.89588 A14 1.91263 -0.00123 -0.01217 0.00593 -0.00627 1.90636 A15 1.90485 -0.00234 -0.00898 -0.00269 -0.01168 1.89318 A16 1.92131 0.00415 0.01187 0.00227 0.01400 1.93531 A17 1.92485 0.00399 0.01876 -0.00752 0.01112 1.93597 A18 1.89841 0.00014 0.00128 -0.00281 -0.00189 1.89652 A19 1.92070 -0.00105 -0.01018 -0.00058 -0.01075 1.90995 A20 1.88565 0.00108 0.01151 0.00160 0.01302 1.89867 A21 1.90585 0.00100 0.00152 0.00308 0.00450 1.91035 A22 1.92576 -0.00067 -0.00839 -0.00071 -0.00903 1.91674 A23 1.92942 -0.00019 0.00105 -0.00430 -0.00325 1.92616 A24 1.89568 -0.00011 0.00508 0.00111 0.00604 1.90172 A25 2.02978 -0.01385 -0.02642 0.00121 -0.02510 2.00468 A26 2.15907 0.00801 0.02100 -0.00047 0.02048 2.17955 A27 2.09431 0.00584 0.00542 -0.00075 0.00462 2.09893 A28 2.03802 -0.01348 -0.02530 0.00385 -0.02143 2.01659 A29 2.07815 0.01767 0.03508 -0.00612 0.02892 2.10708 A30 2.16683 -0.00421 -0.00969 0.00197 -0.00776 2.15907 A31 1.99814 -0.00461 -0.01162 0.00122 -0.01030 1.98784 A32 1.86075 0.00248 0.01046 -0.00082 0.00965 1.87040 A33 1.88222 0.00136 0.00009 0.00404 0.00401 1.88623 A34 1.89051 -0.00011 0.00016 -0.00260 -0.00250 1.88800 A35 1.91583 0.00092 0.00016 -0.00172 -0.00159 1.91424 A36 1.91486 0.00009 0.00142 -0.00012 0.00129 1.91615 A37 1.98087 0.00027 0.00192 0.00039 0.00245 1.98331 A38 1.90880 -0.00144 -0.00042 -0.00266 -0.00291 1.90589 A39 1.90707 0.00134 0.00217 0.00171 0.00377 1.91084 A40 1.86057 0.00175 0.00352 0.00403 0.00722 1.86779 A41 1.90472 -0.00232 -0.01353 -0.00206 -0.01554 1.88918 A42 1.90005 0.00040 0.00667 -0.00150 0.00522 1.90528 A43 1.86461 -0.00173 0.00289 -0.00339 -0.00053 1.86408 A44 2.00190 0.00058 -0.01564 0.00736 -0.00825 1.99365 A45 1.90443 0.00120 0.00433 0.00356 0.00772 1.91216 A46 1.92688 -0.00055 0.00960 -0.00858 0.00100 1.92788 A47 1.87789 0.00062 0.00837 -0.00142 0.00697 1.88486 A48 1.88457 -0.00008 -0.00778 0.00204 -0.00580 1.87878 A49 1.92190 -0.00080 -0.00606 0.00213 -0.00411 1.91780 A50 1.90875 -0.00148 0.00172 -0.00295 -0.00122 1.90753 A51 1.89872 0.00001 0.00130 -0.00447 -0.00322 1.89550 A52 1.93934 0.00067 -0.01024 0.00645 -0.00380 1.93554 A53 1.89266 0.00024 -0.00002 0.00096 0.00101 1.89367 A54 1.90186 0.00140 0.01386 -0.00237 0.01147 1.91333 A55 1.80714 -0.00067 -0.00253 0.00291 -0.00006 1.80708 A56 1.95129 0.00347 0.00528 -0.00129 0.00379 1.95508 A57 1.94129 -0.00168 -0.00596 0.00242 -0.00342 1.93788 A58 1.96776 -0.00413 -0.02066 -0.00055 -0.02096 1.94681 A59 1.90386 0.00036 0.00440 -0.00303 0.00151 1.90538 A60 1.89189 0.00236 0.01810 -0.00038 0.01767 1.90956 A61 1.93079 0.00053 -0.00673 0.00487 -0.00202 1.92877 A62 1.93063 -0.00210 -0.00977 0.00662 -0.00302 1.92761 A63 1.89303 -0.00060 0.00073 -0.00349 -0.00283 1.89020 A64 1.93101 0.00184 0.00592 -0.00132 0.00453 1.93555 A65 1.89370 -0.00165 -0.00498 -0.00500 -0.00999 1.88371 A66 1.88325 0.00198 0.01549 -0.00216 0.01334 1.89659 A67 1.81252 -0.00183 -0.00875 0.00207 -0.00702 1.80550 A68 1.96329 -0.00110 -0.00289 -0.00150 -0.00438 1.95891 A69 1.90106 -0.00021 -0.00134 -0.00565 -0.00701 1.89404 A70 1.97065 0.00233 0.00276 0.00009 0.00302 1.97367 A71 1.90440 -0.00129 -0.01014 0.00149 -0.00885 1.89555 A72 1.90877 0.00182 0.01862 0.00319 0.02181 1.93058 A73 1.99774 0.00214 0.00396 0.00619 0.01037 2.00811 A74 1.83064 0.00330 0.00530 0.00621 0.01125 1.84190 A75 1.90803 -0.00065 0.00410 -0.00562 -0.00184 1.90619 A76 1.95792 -0.00429 -0.02514 -0.00197 -0.02712 1.93080 A77 1.89620 -0.00284 -0.01562 -0.00191 -0.01739 1.87881 A78 1.86844 0.00262 0.03098 -0.00347 0.02726 1.89569 A79 1.92982 0.00186 0.00943 0.00253 0.01198 1.94179 A80 1.92529 -0.00614 -0.01889 -0.00353 -0.02242 1.90287 A81 1.91134 0.00206 0.00597 0.00254 0.00838 1.91973 A82 1.87195 0.00206 0.00693 -0.00378 0.00330 1.87526 A83 1.92431 -0.00121 -0.00438 0.00389 -0.00068 1.92363 A84 1.90065 0.00129 0.00064 -0.00184 -0.00118 1.89948 A85 2.06131 -0.01185 -0.02109 -0.00297 -0.02426 2.03704 A86 2.08409 0.00826 0.02355 -0.00401 0.01934 2.10343 A87 2.13768 0.00357 -0.00201 0.00626 0.00404 2.14173 A88 2.19182 0.01054 0.02603 -0.00336 0.02273 2.21455 A89 2.05492 -0.00381 -0.00762 -0.00131 -0.00907 2.04585 A90 2.03616 -0.00675 -0.01863 0.00462 -0.01415 2.02201 A91 2.19006 -0.00653 -0.03523 0.00476 -0.03061 2.15945 A92 2.04511 0.00265 0.01584 -0.00161 0.01409 2.05920 A93 2.04633 0.00383 0.01886 -0.00409 0.01463 2.06096 A94 2.08753 0.00718 0.01276 -0.00178 0.01081 2.09834 A95 2.07757 -0.00128 0.01231 0.01042 0.02275 2.10032 A96 2.11739 -0.00591 -0.02551 -0.00837 -0.03384 2.08354 A97 1.86258 0.00142 0.01118 -0.00240 0.00878 1.87136 A98 1.84792 0.00277 0.00217 0.00032 0.00249 1.85041 A99 1.85297 0.00317 0.01192 0.00103 0.01295 1.86592 A100 1.84613 0.00232 0.00498 0.00297 0.00795 1.85408 A101 1.85489 0.00301 0.00680 -0.00047 0.00633 1.86122 A102 2.03321 -0.00586 -0.03662 -0.00337 -0.03999 1.99322 A103 2.03361 -0.00556 -0.04011 -0.00446 -0.04457 1.98904 A104 2.01629 -0.00206 -0.01264 0.00100 -0.01175 2.00455 A105 1.86441 -0.00318 -0.00560 0.00725 0.00132 1.86573 A106 2.18359 -0.00076 -0.01756 -0.00665 -0.02421 2.15939 A107 2.20382 -0.00526 -0.02864 -0.01002 -0.03865 2.16516 A108 2.30138 0.01471 -0.00105 -0.00612 -0.00718 2.29421 A109 1.97273 0.01027 0.02920 -0.00115 0.02843 2.00116 A110 1.85405 -0.01045 -0.03691 0.00613 -0.03190 1.82215 A111 1.83992 -0.01457 -0.03666 0.00296 -0.03479 1.80513 A112 1.97019 0.01072 0.03433 -0.00033 0.03411 2.00430 A113 2.01385 0.00329 0.01208 -0.00450 0.00775 2.02159 A114 1.79635 -0.00269 -0.01122 -0.00225 -0.01519 1.78116 A115 1.95562 0.01213 0.03136 0.00006 0.03157 1.98719 A116 1.86559 -0.00641 -0.02451 0.00704 -0.01883 1.84676 A117 1.83097 -0.00900 -0.03027 0.00349 -0.02794 1.80304 A118 2.01329 0.00419 0.02062 -0.00402 0.01675 2.03004 A119 1.98536 0.00682 0.02132 -0.00397 0.01768 2.00304 A120 1.79640 -0.01113 -0.02775 -0.00155 -0.03047 1.76592 D1 2.13234 0.00043 0.01551 -0.01931 -0.00385 2.12849 D2 -0.99383 0.00171 -0.00430 0.03161 0.02725 -0.96658 D3 -2.09751 -0.00163 -0.00158 -0.01822 -0.01974 -2.11725 D4 1.05950 -0.00035 -0.02140 0.03270 0.01137 1.07087 D5 0.02692 -0.00089 0.00360 -0.02003 -0.01644 0.01049 D6 -3.09925 0.00039 -0.01622 0.03090 0.01467 -3.08458 D7 -0.00705 -0.00032 -0.00648 0.00126 -0.00530 -0.01235 D8 3.12757 -0.00071 -0.00918 0.00475 -0.00458 3.12298 D9 -3.13880 0.00008 0.00147 -0.00250 -0.00097 -3.13977 D10 -0.00419 -0.00032 -0.00123 0.00099 -0.00025 -0.00444 D11 0.01930 0.00037 0.00884 -0.00207 0.00681 0.02611 D12 -3.12980 0.00029 0.00930 -0.00372 0.00565 -3.12414 D13 -3.13201 -0.00000 0.00101 0.00164 0.00266 -3.12935 D14 0.00208 -0.00008 0.00147 -0.00001 0.00150 0.00359 D15 -0.04476 -0.00056 -0.00772 0.00351 -0.00449 -0.04925 D16 3.13631 -0.00003 0.00776 -0.00402 0.00385 3.14016 D17 3.10372 -0.00022 -0.00517 0.00008 -0.00537 3.09835 D18 0.00161 0.00031 0.01031 -0.00746 0.00297 0.00458 D19 -3.07154 0.00057 0.04482 0.02764 0.07240 -2.99914 D20 1.12155 0.00176 0.04429 0.03073 0.07511 1.19666 D21 -0.93383 -0.00033 0.03720 0.02925 0.06643 -0.86740 D22 1.10845 -0.00083 0.04443 0.01828 0.06267 1.17112 D23 -0.98165 0.00036 0.04390 0.02137 0.06538 -0.91626 D24 -3.03703 -0.00173 0.03681 0.01989 0.05670 -2.98033 D25 -0.96873 0.00114 0.05576 0.01978 0.07546 -0.89328 D26 -3.05883 0.00233 0.05524 0.02287 0.07817 -2.98066 D27 1.16897 0.00024 0.04815 0.02139 0.06949 1.23846 D28 -3.12970 -0.00063 -0.00011 -0.00454 -0.00467 -3.13437 D29 -1.03186 -0.00257 -0.01440 0.00713 -0.00750 -1.03936 D30 1.06302 0.00278 0.00602 0.00032 0.00658 1.06960 D31 -3.06388 0.00152 0.05288 -0.00433 0.04849 -3.01540 D32 1.14437 0.00013 0.04749 -0.00785 0.03978 1.18416 D33 -0.93385 -0.00030 0.03835 -0.00545 0.03291 -0.90094 D34 -0.96028 0.00075 0.04376 -0.00455 0.03904 -0.92124 D35 -3.03521 -0.00065 0.03837 -0.00807 0.03034 -3.00487 D36 1.16975 -0.00108 0.02924 -0.00568 0.02347 1.19322 D37 1.09852 0.00178 0.05707 -0.00061 0.05641 1.15492 D38 -0.97641 0.00038 0.05168 -0.00413 0.04770 -0.92871 D39 -3.05464 -0.00004 0.04254 -0.00174 0.04083 -3.01380 D40 -3.13250 -0.00027 -0.00115 0.00573 0.00462 -3.12787 D41 1.07144 -0.00052 -0.00366 0.00455 0.00082 1.07226 D42 -1.02583 0.00018 -0.00524 0.00642 0.00120 -1.02462 D43 0.02147 0.00014 0.00272 -0.00188 0.00099 0.02246 D44 3.13669 -0.00060 -0.01234 -0.00431 -0.01659 3.12011 D45 -3.11292 0.00019 0.00220 -0.00029 0.00201 -3.11091 D46 0.00230 -0.00054 -0.01286 -0.00272 -0.01557 -0.01326 D47 -0.07145 0.00003 -0.01516 0.00628 -0.00874 -0.08019 D48 3.09626 0.00073 -0.00031 0.00876 0.00858 3.10484 D49 3.05033 -0.00112 -0.01094 -0.00919 -0.02016 3.03017 D50 -0.06514 -0.00043 0.00391 -0.00671 -0.00285 -0.06800 D51 0.08036 0.00009 0.01692 -0.00678 0.01001 0.09037 D52 -3.10164 -0.00034 0.00165 0.00137 0.00306 -3.09859 D53 -3.04031 0.00104 0.01182 0.00966 0.02137 -3.01894 D54 0.06088 0.00061 -0.00345 0.01781 0.01441 0.07529 D55 -3.03382 -0.00109 -0.03205 0.00759 -0.02446 -3.05828 D56 1.11360 -0.00043 -0.01640 0.00010 -0.01631 1.09729 D57 -0.96184 -0.00127 -0.03486 0.00732 -0.02756 -0.98940 D58 -0.96043 -0.00092 -0.02598 0.00549 -0.02046 -0.98089 D59 -3.09619 -0.00026 -0.01033 -0.00199 -0.01231 -3.10850 D60 1.11155 -0.00109 -0.02879 0.00522 -0.02356 1.08799 D61 1.13001 -0.00033 -0.02407 0.00277 -0.02134 1.10867 D62 -1.00576 0.00033 -0.00843 -0.00472 -0.01318 -1.01894 D63 -3.08119 -0.00051 -0.02688 0.00250 -0.02444 -3.10563 D64 -3.07175 -0.00256 -0.00222 0.00275 0.00048 -3.07127 D65 1.05303 0.00156 0.00541 0.00327 0.00858 1.06161 D66 -1.03801 0.00045 0.00429 0.00700 0.01127 -1.02675 D67 -2.36434 0.00009 0.02065 0.01804 0.03871 -2.32564 D68 1.79575 0.00362 0.04423 0.01758 0.06186 1.85761 D69 -0.32193 -0.00064 0.02158 0.01726 0.03885 -0.28309 D70 -0.26193 -0.00034 0.02365 0.01771 0.04150 -0.22042 D71 -2.38502 0.00318 0.04724 0.01724 0.06466 -2.32036 D72 1.78048 -0.00108 0.02458 0.01692 0.04164 1.82212 D73 1.78751 -0.00012 0.02648 0.01708 0.04350 1.83101 D74 -0.33559 0.00341 0.05007 0.01661 0.06666 -0.26893 D75 -2.45327 -0.00086 0.02741 0.01629 0.04364 -2.40963 D76 2.74614 0.00064 -0.00270 -0.02823 -0.03092 2.71522 D77 0.59803 0.00008 -0.00693 -0.02962 -0.03662 0.56141 D78 -1.45449 0.00165 0.00362 -0.02861 -0.02494 -1.47943 D79 -0.96883 0.00074 -0.00177 0.00896 0.00713 -0.96169 D80 -3.11481 -0.00051 0.00224 0.00269 0.00485 -3.10997 D81 1.10618 -0.00133 -0.01141 0.00358 -0.00790 1.09828 D82 -3.11014 0.00235 -0.00601 0.01763 0.01160 -3.09854 D83 1.02706 0.00110 -0.00200 0.01136 0.00931 1.03638 D84 -1.03513 0.00028 -0.01564 0.01226 -0.00343 -1.03856 D85 1.05659 0.00115 0.01171 0.00728 0.01901 1.07560 D86 -1.08939 -0.00010 0.01572 0.00101 0.01672 -1.07267 D87 3.13160 -0.00092 0.00207 0.00191 0.00397 3.13557 D88 0.99957 0.00152 -0.00433 -0.00156 -0.00587 0.99369 D89 3.06730 0.00138 -0.00160 -0.00688 -0.00853 3.05877 D90 -1.12428 0.00046 -0.00879 -0.00974 -0.01862 -1.14290 D91 -3.09613 0.00073 -0.01569 -0.00014 -0.01582 -3.11195 D92 -1.02840 0.00059 -0.01296 -0.00546 -0.01847 -1.04687 D93 1.06321 -0.00033 -0.02016 -0.00832 -0.02857 1.03464 D94 -1.04348 0.00070 -0.01494 -0.00326 -0.01814 -1.06162 D95 1.02426 0.00056 -0.01221 -0.00857 -0.02080 1.00346 D96 3.11586 -0.00036 -0.01940 -0.01143 -0.03089 3.08497 D97 -1.55819 -0.00419 -0.05716 -0.06409 -0.12133 -1.67952 D98 1.64779 -0.00328 -0.04667 -0.04617 -0.09294 1.55485 D99 2.61764 -0.00192 -0.05725 -0.05837 -0.11560 2.50204 D100 -0.45956 -0.00101 -0.04677 -0.04045 -0.08721 -0.54678 D101 0.56911 -0.00231 -0.06815 -0.05307 -0.12114 0.44796 D102 -2.50810 -0.00140 -0.05767 -0.03515 -0.09276 -2.60086 D103 0.97900 0.00051 0.01856 -0.00852 0.00991 0.98891 D104 3.12476 -0.00053 0.00554 0.00237 0.00780 3.13257 D105 -1.09561 0.00195 0.02477 -0.00406 0.02058 -1.07503 D106 3.09661 -0.00146 0.00966 -0.00652 0.00314 3.09975 D107 -1.04081 -0.00250 -0.00335 0.00437 0.00103 -1.03978 D108 1.02201 -0.00002 0.01588 -0.00205 0.01380 1.03581 D109 -1.09670 0.00082 0.02054 -0.00492 0.01560 -1.08110 D110 1.04907 -0.00022 0.00753 0.00596 0.01349 1.06256 D111 3.11189 0.00226 0.02675 -0.00046 0.02626 3.13815 D112 -2.96290 0.00094 0.04030 0.01148 0.05171 -2.91119 D113 1.19498 0.00251 0.05352 0.00657 0.06012 1.25511 D114 -0.88941 0.00091 0.05090 0.00295 0.05388 -0.83553 D115 -0.13356 0.00005 -0.02981 -0.00096 -0.03063 -0.16419 D116 -2.27005 -0.00100 -0.02585 -0.00158 -0.02739 -2.29744 D117 1.89399 -0.00244 -0.04655 -0.00071 -0.04722 1.84677 D118 1.97845 0.00162 -0.03627 -0.00096 -0.03708 1.94137 D119 -0.15804 0.00057 -0.03231 -0.00158 -0.03384 -0.19188 D120 -2.27719 -0.00087 -0.05301 -0.00071 -0.05367 -2.33086 D121 -2.20206 0.00217 -0.02365 -0.00388 -0.02735 -2.22942 D122 1.94464 0.00112 -0.01968 -0.00450 -0.02412 1.92052 D123 -0.17451 -0.00032 -0.04039 -0.00363 -0.04395 -0.21846 D124 -1.11527 -0.00170 -0.03785 -0.01550 -0.05364 -1.16891 D125 3.14026 -0.00047 -0.02460 -0.01798 -0.04252 3.09774 D126 1.03074 0.00009 -0.02964 -0.01356 -0.04296 0.98778 D127 -2.91117 0.00227 0.06287 0.01937 0.08222 -2.82895 D128 1.22616 0.00178 0.07412 0.00950 0.08375 1.30991 D129 -0.84302 0.00153 0.06760 0.01762 0.08511 -0.75791 D130 2.64308 -0.00018 0.00497 -0.01047 -0.00540 2.63768 D131 0.48979 0.00153 0.03041 -0.01628 0.01431 0.50409 D132 -1.50871 -0.00287 -0.00950 -0.01289 -0.02223 -1.53094 D133 -1.50849 -0.00142 -0.00276 -0.01089 -0.01364 -1.52214 D134 2.62140 0.00029 0.02268 -0.01671 0.00606 2.62746 D135 0.62290 -0.00411 -0.01722 -0.01331 -0.03047 0.59243 D136 0.61788 0.00155 0.01565 -0.00570 0.00992 0.62780 D137 -1.53541 0.00326 0.04109 -0.01151 0.02962 -1.50579 D138 2.74927 -0.00114 0.00119 -0.00811 -0.00691 2.74236 D139 -3.06337 0.00082 0.06033 0.02183 0.08203 -2.98134 D140 1.17528 0.00232 0.07167 0.02014 0.09197 1.26725 D141 -0.94863 0.00110 0.06959 0.01589 0.08545 -0.86318 D142 1.80649 0.00202 0.15345 0.07982 0.23333 2.03982 D143 -1.29493 0.00225 0.16862 0.07198 0.24057 -1.05436 D144 -2.39347 0.00469 0.14429 0.09098 0.23509 -2.15838 D145 0.78830 0.00492 0.15946 0.08315 0.24232 1.03062 D146 -0.33134 0.00353 0.15719 0.08428 0.24176 -0.08959 D147 2.85043 0.00376 0.17237 0.07645 0.24899 3.09942 D148 -0.68303 -0.00076 -0.01575 0.02823 0.01238 -0.67066 D149 -2.86168 -0.00305 -0.00889 0.01753 0.00850 -2.85319 D150 1.34300 0.00123 0.00456 0.02322 0.02850 1.37150 D151 -1.09884 -0.00210 0.01153 -0.00883 0.00270 -1.09614 D152 3.08441 0.00300 0.02475 -0.00368 0.02101 3.10541 D153 1.01735 0.00091 0.02231 -0.00140 0.02085 1.03820 D154 3.04494 -0.00261 -0.04533 -0.02537 -0.07067 2.97427 D155 -1.13543 -0.00263 -0.04049 -0.02666 -0.06710 -1.20253 D156 0.94689 -0.00220 -0.04142 -0.02518 -0.06668 0.88020 D157 -2.94281 -0.00297 -0.07361 0.01307 -0.06053 -3.00334 D158 0.13436 -0.00392 -0.08418 -0.00477 -0.08896 0.04539 D159 0.18286 -0.00425 -0.05264 -0.03961 -0.09225 0.09061 D160 -3.02316 -0.00521 -0.06321 -0.05746 -0.12068 3.13935 D161 0.71065 0.00318 0.00096 -0.00421 -0.00311 0.70754 D162 -1.45912 -0.00949 -0.03528 -0.00742 -0.04149 -1.50061 D163 2.92552 0.00342 0.00924 -0.00851 -0.00061 2.92491 D164 -0.63838 0.00186 0.02053 0.01409 0.03474 -0.60363 D165 -2.85993 -0.00712 -0.00943 0.01399 0.00526 -2.85468 D166 1.52382 0.01144 0.04556 0.01156 0.05629 1.58011 D167 -2.92259 0.00928 0.01471 -0.01008 0.00386 -2.91872 D168 1.18926 -0.00312 -0.01842 -0.01278 -0.03098 1.15827 D169 -0.99324 -0.01152 -0.04504 -0.00554 -0.05003 -1.04327 D170 1.44423 0.01102 0.04258 0.01215 0.05401 1.49824 D171 -0.74286 -0.00278 0.00627 0.00931 0.01550 -0.72736 D172 -2.91536 -0.00575 -0.01298 0.01788 0.00570 -2.90966 D173 -1.46546 -0.00930 -0.04558 -0.01679 -0.06167 -1.52713 D174 0.72412 -0.00511 -0.02778 -0.01901 -0.04683 0.67730 D175 2.87786 0.00832 0.01398 -0.02369 -0.01037 2.86749 D176 3.02966 -0.01246 -0.04767 -0.01621 -0.06295 2.96671 D177 -1.11042 0.00050 -0.01654 -0.01610 -0.03261 -1.14303 D178 1.08031 0.00193 0.00255 -0.02457 -0.02298 1.05733 Item Value Threshold Converged? Maximum Force 0.076564 0.002500 NO RMS Force 0.010976 0.001667 NO Maximum Displacement 0.972405 0.010000 NO RMS Displacement 0.147195 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714481 4.346603 -0.282312 2 6 0 8.428424 1.859330 -0.601424 3 6 0 7.540299 0.956159 -1.068130 4 6 0 -7.215746 -2.395339 0.075211 5 6 0 2.208495 -1.186449 -0.036218 6 6 0 8.384020 2.239145 0.779401 7 6 0 6.546040 0.636694 1.090942 8 6 0 -6.541776 -1.088915 0.471782 9 6 0 3.502858 -1.343379 -0.817396 10 6 0 -4.906100 1.250250 -0.246591 11 6 0 -7.191570 0.159264 -0.145856 12 6 0 4.336368 -2.587533 -0.399261 13 6 0 -6.370529 1.410922 0.216583 14 6 0 5.771499 -2.029322 -0.252626 15 6 0 5.662159 -0.599354 -0.831849 16 6 0 -4.381062 -0.056877 0.380570 17 6 0 -3.763880 3.374482 -0.738211 18 7 0 7.420382 1.594690 1.527543 19 7 0 -4.053212 2.352471 0.102039 20 7 0 6.589027 0.361912 -0.271401 21 8 0 -6.654684 -3.448869 0.848413 22 8 0 -8.531463 0.275566 0.326858 23 8 0 4.275549 -3.619110 -1.370497 24 8 0 -6.946095 2.576975 -0.353935 25 8 0 6.728044 -2.828106 -0.923493 26 8 0 -0.505038 1.235352 -1.144754 27 8 0 -2.529471 -2.708279 -0.291621 28 8 0 9.126774 3.058920 1.304343 29 8 0 5.814247 0.056025 1.876133 30 8 0 -4.282440 3.491300 -1.841185 31 8 0 0.113816 0.919761 1.301101 32 8 0 -2.135151 -1.561993 1.929933 33 8 0 -5.185288 -1.157918 0.016887 34 8 0 4.324933 -0.197160 -0.598845 35 8 0 1.450805 -0.140748 -0.591745 36 8 0 -3.097622 -0.303535 -0.093622 37 8 0 -0.785347 -0.996026 -0.169114 38 15 0 0.071389 0.315254 -0.036891 39 15 0 -2.157710 -1.408912 0.469791 40 1 0 -1.911466 4.365088 -1.026033 41 1 0 -3.142897 5.351884 -0.242174 42 1 0 -2.281793 4.111993 0.695679 43 1 0 9.149942 2.303238 -1.237135 44 1 0 7.543859 0.672501 -2.091405 45 1 0 -7.060114 -2.571533 -0.998532 46 1 0 -8.292462 -2.301985 0.263172 47 1 0 1.644215 -2.126709 -0.094253 48 1 0 2.439365 -0.973935 1.013879 49 1 0 -6.563214 -1.013174 1.569279 50 1 0 3.275940 -1.425746 -1.890859 51 1 0 -4.876161 1.138889 -1.335278 52 1 0 -7.194205 0.048497 -1.239495 53 1 0 4.000763 -2.979089 0.570688 54 1 0 -6.377035 1.514925 1.313452 55 1 0 6.009298 -1.957088 0.813637 56 1 0 5.834013 -0.634433 -1.917036 57 1 0 -4.342347 0.040600 1.477993 58 1 0 7.370993 1.818371 2.496334 59 1 0 -3.590173 2.323900 0.980638 60 1 0 -7.093080 -4.270862 0.575182 61 1 0 -8.960101 0.937113 -0.241856 62 1 0 3.360141 -3.946117 -1.378699 63 1 0 -7.732616 2.780833 0.179860 64 1 0 7.602534 -2.495503 -0.659869 65 1 0 -0.224766 2.138987 -1.084292 66 1 0 -2.209880 -3.500603 0.119812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1788855 0.0294045 0.0264961 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5275.5200993384 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.91662817 A.U. after 13 cycles Convg = 0.8971D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047751930 RMS 0.006661293 Step number 5 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.87D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00264 0.00290 0.00529 0.00541 Eigenvalues --- 0.00930 0.01285 0.01297 0.01344 0.01344 Eigenvalues --- 0.01363 0.01364 0.01434 0.01479 0.01591 Eigenvalues --- 0.02058 0.02150 0.02188 0.02475 0.02496 Eigenvalues --- 0.02538 0.02608 0.02667 0.02671 0.02676 Eigenvalues --- 0.02736 0.02739 0.02824 0.02875 0.02976 Eigenvalues --- 0.03017 0.03054 0.03704 0.04231 0.04294 Eigenvalues --- 0.04381 0.04653 0.04822 0.04894 0.05092 Eigenvalues --- 0.05112 0.05132 0.05225 0.05303 0.05308 Eigenvalues --- 0.05310 0.05361 0.05416 0.05428 0.05450 Eigenvalues --- 0.05501 0.05506 0.05730 0.05893 0.05909 Eigenvalues --- 0.05955 0.05958 0.05974 0.06136 0.06282 Eigenvalues --- 0.06613 0.06960 0.07353 0.07749 0.08000 Eigenvalues --- 0.08016 0.08565 0.09382 0.10383 0.11044 Eigenvalues --- 0.11056 0.11443 0.11544 0.13473 0.13645 Eigenvalues --- 0.13848 0.14027 0.14225 0.14304 0.14467 Eigenvalues --- 0.14826 0.15203 0.15914 0.15957 0.15961 Eigenvalues --- 0.15990 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16011 0.16017 0.16419 0.16564 0.17098 Eigenvalues --- 0.17681 0.18780 0.19022 0.19065 0.19830 Eigenvalues --- 0.20152 0.21582 0.21646 0.21870 0.21957 Eigenvalues --- 0.22033 0.22063 0.22069 0.22370 0.23403 Eigenvalues --- 0.24454 0.24630 0.24982 0.24998 0.25000 Eigenvalues --- 0.25022 0.25037 0.25436 0.25539 0.25813 Eigenvalues --- 0.25890 0.26127 0.26255 0.27237 0.27379 Eigenvalues --- 0.27946 0.28066 0.28695 0.33679 0.33860 Eigenvalues --- 0.34046 0.34068 0.34124 0.34135 0.34207 Eigenvalues --- 0.34229 0.34246 0.34274 0.34314 0.34487 Eigenvalues --- 0.34540 0.34597 0.34617 0.34723 0.38172 Eigenvalues --- 0.38436 0.38812 0.39024 0.39201 0.41464 Eigenvalues --- 0.41525 0.41627 0.41737 0.41778 0.42119 Eigenvalues --- 0.44815 0.48413 0.48919 0.49368 0.51094 Eigenvalues --- 0.51229 0.51329 0.51402 0.51429 0.51505 Eigenvalues --- 0.53878 0.55614 0.56307 0.58416 0.60773 Eigenvalues --- 0.61194 0.62965 0.63849 0.66778 0.72933 Eigenvalues --- 0.76737 0.79467 0.92951 0.93398 0.93835 Eigenvalues --- 0.94449 0.96053 0.96679 0.99190 0.99511 Eigenvalues --- 0.99636 1.009691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.955 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.27007 -1.27007 Cosine: 0.955 > 0.500 Length: 1.047 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.33036797 RMS(Int)= 0.01310474 Iteration 2 RMS(Cart)= 0.05839681 RMS(Int)= 0.00057406 Iteration 3 RMS(Cart)= 0.00075742 RMS(Int)= 0.00051592 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00051592 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83717 0.01199 0.02786 0.00881 0.03667 2.87384 R2 2.06862 -0.00008 0.00164 -0.00109 0.00055 2.06917 R3 2.06641 0.00049 0.00096 0.00129 0.00225 2.06866 R4 2.06899 0.00076 -0.00071 -0.00153 -0.00223 2.06676 R5 2.55099 0.00211 -0.00232 -0.00075 -0.00335 2.54764 R6 2.70759 0.01678 0.03284 0.00688 0.03943 2.74703 R7 2.00148 0.01654 0.02902 0.00820 0.03722 2.03870 R8 2.59988 0.00924 0.01385 0.00168 0.01551 2.61539 R9 2.00664 0.01697 0.02864 0.00825 0.03689 2.04353 R10 2.87726 -0.00345 -0.00930 -0.00153 -0.01083 2.86643 R11 2.68750 0.00002 -0.00494 0.00041 -0.00453 2.68298 R12 2.07714 0.00123 0.00371 0.00015 0.00386 2.08100 R13 2.07299 0.00125 0.00265 0.00104 0.00369 2.07668 R14 2.87228 -0.00181 -0.01128 -0.00035 -0.01163 2.86065 R15 2.65652 0.01752 0.03765 0.01462 0.05227 2.70879 R16 2.07515 0.00053 -0.00074 -0.00105 -0.00179 2.07335 R17 2.07110 0.00013 -0.00066 -0.00038 -0.00104 2.07006 R18 2.60730 0.02098 0.03507 0.01271 0.04782 2.65512 R19 2.31388 0.00196 -0.00706 -0.00230 -0.00936 2.30452 R20 2.58613 0.01538 0.02073 0.00326 0.02427 2.61040 R21 2.62756 0.01402 0.02197 0.01152 0.03374 2.66130 R22 2.30610 0.00279 -0.00572 0.00345 -0.00227 2.30383 R23 2.90407 -0.00291 -0.00758 0.00268 -0.00498 2.89910 R24 2.70683 -0.00002 0.00202 0.00100 0.00310 2.70993 R25 2.07930 0.00084 0.00270 0.00008 0.00278 2.08207 R26 2.93820 0.00071 0.00894 0.00223 0.01087 2.94907 R27 2.69734 0.00053 -0.00003 0.00147 0.00078 2.69812 R28 2.07921 0.00047 0.00147 -0.00094 0.00053 2.07975 R29 2.91833 -0.00321 -0.00719 -0.00747 -0.01473 2.90359 R30 2.91384 -0.00212 -0.01004 0.00093 -0.00904 2.90480 R31 2.71480 0.00691 0.01590 0.00076 0.01666 2.73146 R32 2.06883 -0.00016 -0.00167 -0.00132 -0.00300 2.06583 R33 2.91050 -0.00222 -0.01014 0.00010 -0.01004 2.90046 R34 2.69397 0.00074 0.00057 0.00055 0.00112 2.69509 R35 2.07726 0.00093 0.00203 0.00048 0.00251 2.07977 R36 2.92310 -0.00049 0.00489 0.00392 0.00923 2.93232 R37 2.67992 -0.00035 -0.00789 -0.00024 -0.00813 2.67179 R38 2.07590 0.00053 0.00182 0.00008 0.00190 2.07781 R39 2.68344 0.00019 -0.00299 0.00183 -0.00116 2.68229 R40 2.08212 0.00127 0.00337 0.00053 0.00391 2.08602 R41 2.92283 0.00178 -0.00053 0.00850 0.00830 2.93113 R42 2.67454 -0.00019 -0.00923 0.00183 -0.00740 2.66715 R43 2.06896 -0.00186 -0.00227 -0.01107 -0.01334 2.05562 R44 2.73666 0.00680 0.01229 0.00849 0.02077 2.75743 R45 2.67530 -0.00075 -0.00929 0.00401 -0.00510 2.67020 R46 2.07732 0.00015 -0.00101 0.00115 0.00014 2.07746 R47 2.66668 -0.00459 -0.01630 -0.00265 -0.01896 2.64772 R48 2.62727 0.01604 0.03292 0.01307 0.04598 2.67326 R49 2.08328 0.00062 0.00189 -0.00005 0.00184 2.08512 R50 2.55933 0.01559 0.02323 0.00634 0.02956 2.58890 R51 2.31374 0.00137 -0.00441 -0.00024 -0.00465 2.30909 R52 1.88123 0.01682 0.02483 0.00677 0.03161 1.91284 R53 1.87755 0.01680 0.02267 0.00607 0.02874 1.90629 R54 1.83461 -0.00211 -0.00388 -0.00049 -0.00437 1.83024 R55 1.83684 -0.00190 -0.00340 -0.00068 -0.00408 1.83276 R56 1.83700 -0.00230 -0.00403 -0.00079 -0.00481 1.83218 R57 1.83713 -0.00233 -0.00362 -0.00226 -0.00588 1.83125 R58 1.83688 -0.00208 -0.00355 -0.00173 -0.00528 1.83160 R59 2.93134 0.04008 0.05362 0.02002 0.07364 3.00498 R60 1.79152 0.02227 0.02827 0.00888 0.03715 1.82867 R61 2.93140 0.04104 0.05357 0.02079 0.07436 3.00575 R62 1.79195 0.02185 0.02837 0.00896 0.03733 1.82928 R63 2.77568 0.01031 0.00672 0.00335 0.01007 2.78575 R64 2.77472 0.00997 0.00603 0.00268 0.00871 2.78343 R65 2.93887 0.03688 0.04812 0.01750 0.06562 3.00449 R66 2.94138 0.03488 0.04885 0.01842 0.06727 3.00865 R67 2.97050 0.04282 0.05473 0.02178 0.07651 3.04701 R68 2.96516 0.04775 0.05890 0.02320 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-3.07390 D83 1.03638 0.00023 0.00986 0.02578 0.03563 1.07200 D84 -1.03856 -0.00021 -0.00364 0.02166 0.01799 -1.02057 D85 1.07560 0.00090 0.02012 0.04154 0.06167 1.13727 D86 -1.07267 0.00030 0.01770 0.05498 0.07266 -1.00002 D87 3.13557 -0.00013 0.00421 0.05085 0.05502 -3.09259 D88 0.99369 0.00084 -0.00622 -0.01394 -0.02016 0.97353 D89 3.05877 0.00095 -0.00903 -0.01064 -0.01977 3.03900 D90 -1.14290 0.00049 -0.01972 -0.01253 -0.03238 -1.17528 D91 -3.11195 -0.00007 -0.01675 -0.01957 -0.03629 3.13494 D92 -1.04687 0.00004 -0.01956 -0.01628 -0.03591 -1.08278 D93 1.03464 -0.00042 -0.03024 -0.01816 -0.04851 0.98613 D94 -1.06162 0.00022 -0.01921 -0.02072 -0.03989 -1.10151 D95 1.00346 0.00033 -0.02202 -0.01742 -0.03950 0.96396 D96 3.08497 -0.00014 -0.03270 -0.01931 -0.05211 3.03286 D97 -1.67952 -0.00186 -0.12844 -0.00261 -0.13129 -1.81080 D98 1.55485 -0.00158 -0.09839 -0.01521 -0.11384 1.44101 D99 2.50204 -0.00091 -0.12238 -0.01553 -0.13788 2.36416 D100 -0.54678 -0.00063 -0.09233 -0.02812 -0.12043 -0.66721 D101 0.44796 -0.00152 -0.12825 -0.02778 -0.15582 0.29214 D102 -2.60086 -0.00124 -0.09820 -0.04037 -0.13837 -2.73923 D103 0.98891 0.00036 0.01050 -0.01953 -0.00919 0.97972 D104 3.13257 -0.00097 0.00826 -0.04346 -0.03532 3.09725 D105 -1.07503 0.00094 0.02179 -0.03007 -0.00843 -1.08346 D106 3.09975 -0.00057 0.00332 -0.02272 -0.01944 3.08031 D107 -1.03978 -0.00191 0.00109 -0.04665 -0.04557 -1.08536 D108 1.03581 0.00001 0.01461 -0.03326 -0.01868 1.01712 D109 -1.08110 0.00064 0.01651 -0.02300 -0.00652 -1.08762 D110 1.06256 -0.00070 0.01428 -0.04693 -0.03266 1.02990 D111 3.13815 0.00121 0.02780 -0.03354 -0.00577 3.13238 D112 -2.91119 0.00052 0.05475 0.01023 0.06495 -2.84624 D113 1.25511 0.00134 0.06365 0.01032 0.07397 1.32908 D114 -0.83553 0.00056 0.05704 0.01324 0.07031 -0.76522 D115 -0.16419 -0.00022 -0.03243 -0.00616 -0.03822 -0.20241 D116 -2.29744 -0.00028 -0.02900 0.01706 -0.01176 -2.30920 D117 1.84677 -0.00103 -0.04999 0.01642 -0.03340 1.81336 D118 1.94137 0.00053 -0.03926 -0.00820 -0.04733 1.89404 D119 -0.19188 0.00047 -0.03583 0.01501 -0.02086 -0.21274 D120 -2.33086 -0.00028 -0.05682 0.01438 -0.04250 -2.37337 D121 -2.22942 0.00085 -0.02896 -0.01139 -0.04001 -2.26943 D122 1.92052 0.00079 -0.02553 0.01182 -0.01355 1.90697 D123 -0.21846 0.00004 -0.04652 0.01119 -0.03519 -0.25365 D124 -1.16891 -0.00097 -0.05678 -0.03192 -0.08932 -1.25823 D125 3.09774 -0.00067 -0.04502 -0.03884 -0.08347 3.01427 D126 0.98778 -0.00005 -0.04548 -0.03459 -0.07983 0.90795 D127 -2.82895 0.00133 0.08704 0.03381 0.12088 -2.70808 D128 1.30991 0.00138 0.08866 0.04457 0.13340 1.44330 D129 -0.75791 0.00083 0.09011 0.03512 0.12504 -0.63287 D130 2.63768 -0.00093 -0.00571 -0.02585 -0.03067 2.60701 D131 0.50409 0.00049 0.01515 -0.02972 -0.01479 0.48931 D132 -1.53094 -0.00221 -0.02353 -0.04678 -0.06958 -1.60051 D133 -1.52214 -0.00145 -0.01444 -0.04757 -0.06144 -1.58358 D134 2.62746 -0.00003 0.00642 -0.05144 -0.04556 2.58190 D135 0.59243 -0.00273 -0.03226 -0.06851 -0.10034 0.49208 D136 0.62780 0.00036 0.01050 -0.03494 -0.02378 0.60402 D137 -1.50579 0.00178 0.03136 -0.03881 -0.00789 -1.51368 D138 2.74236 -0.00092 -0.00731 -0.05587 -0.06268 2.67968 D139 -2.98134 0.00082 0.08684 0.05203 0.13853 -2.84281 D140 1.26725 0.00181 0.09737 0.07158 0.16934 1.43660 D141 -0.86318 0.00057 0.09046 0.05044 0.14085 -0.72233 D142 2.03982 -0.00010 0.24702 -0.08705 0.16035 2.20016 D143 -1.05436 -0.00117 0.25468 -0.19579 0.05952 -0.99484 D144 -2.15838 0.00219 0.24888 -0.05733 0.18997 -1.96841 D145 1.03062 0.00112 0.25654 -0.16608 0.08915 1.11977 D146 -0.08959 0.00155 0.25594 -0.04856 0.20819 0.11860 D147 3.09942 0.00048 0.26360 -0.15730 0.10737 -3.07640 D148 -0.67066 0.00043 0.01310 0.05503 0.06861 -0.60205 D149 -2.85319 -0.00417 0.00899 0.00575 0.01525 -2.83794 D150 1.37150 -0.00053 0.03017 0.02257 0.05512 1.42662 D151 -1.09614 -0.00090 0.00286 0.00443 0.00728 -1.08886 D152 3.10541 0.00147 0.02224 0.00194 0.02409 3.12951 D153 1.03820 0.00044 0.02208 0.00349 0.02547 1.06366 D154 2.97427 -0.00232 -0.07481 -0.07572 -0.15046 2.82381 D155 -1.20253 -0.00219 -0.07104 -0.07156 -0.14255 -1.34509 D156 0.88020 -0.00207 -0.07059 -0.07374 -0.14446 0.73574 D157 -3.00334 -0.00237 -0.06408 -0.08099 -0.14460 3.13525 D158 0.04539 -0.00268 -0.09418 -0.06832 -0.16203 -0.11664 D159 0.09061 -0.00136 -0.09766 0.06143 -0.03670 0.05391 D160 3.13935 -0.00167 -0.12776 0.07410 -0.05414 3.08521 D161 0.70754 0.00152 -0.00329 -0.01144 -0.01448 0.69306 D162 -1.50061 -0.00521 -0.04393 -0.01838 -0.06084 -1.56145 D163 2.92491 0.00110 -0.00065 -0.01382 -0.01620 2.90870 D164 -0.60363 0.00164 0.03678 0.03059 0.06760 -0.53604 D165 -2.85468 -0.00294 0.00556 0.02776 0.03397 -2.82071 D166 1.58011 0.00678 0.05959 0.03336 0.09207 1.67218 D167 -2.91872 0.00456 0.00409 -0.01908 -0.01590 -2.93462 D168 1.15827 -0.00214 -0.03280 -0.02548 -0.05807 1.10020 D169 -1.04327 -0.00712 -0.05297 -0.03212 -0.08438 -1.12765 D170 1.49824 0.00661 0.05718 0.03581 0.09224 1.59048 D171 -0.72736 -0.00080 0.01641 0.02984 0.04615 -0.68121 D172 -2.90966 -0.00232 0.00603 0.02845 0.03533 -2.87434 D173 -1.52713 -0.00620 -0.06529 -0.05575 -0.12018 -1.64731 D174 0.67730 -0.00422 -0.04957 -0.05539 -0.10493 0.57237 D175 2.86749 0.00341 -0.01097 -0.04511 -0.05698 2.81052 D176 2.96671 -0.00794 -0.06664 -0.05959 -0.12511 2.84160 D177 -1.14303 -0.00113 -0.03452 -0.05671 -0.09116 -1.23419 D178 1.05733 -0.00092 -0.02432 -0.05846 -0.08398 0.97335 Item Value Threshold Converged? Maximum Force 0.047752 0.002500 NO RMS Force 0.006661 0.001667 NO Maximum Displacement 1.946685 0.010000 NO RMS Displacement 0.369268 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275771 4.220652 0.047989 2 6 0 8.060492 2.074616 -0.764190 3 6 0 7.359687 0.966841 -1.079192 4 6 0 -7.426632 -2.051206 -0.003124 5 6 0 2.245745 -1.348179 0.006988 6 6 0 7.882570 2.706162 0.532974 7 6 0 6.272904 0.858676 1.086770 8 6 0 -6.575148 -0.874227 0.433371 9 6 0 3.569932 -1.631372 -0.669694 10 6 0 -4.713228 1.305200 -0.165713 11 6 0 -7.095412 0.474290 -0.080827 12 6 0 4.403731 -2.755168 0.021160 13 6 0 -6.135736 1.597102 0.336429 14 6 0 5.802066 -2.114325 0.225644 15 6 0 5.716224 -0.822761 -0.628970 16 6 0 -4.330613 -0.101922 0.320561 17 6 0 -3.275765 3.255406 -0.569305 18 7 0 6.955173 2.031732 1.344877 19 7 0 -3.750886 2.288597 0.277099 20 7 0 6.485819 0.342629 -0.206160 21 8 0 -6.991679 -3.199808 0.709111 22 8 0 -8.394864 0.710978 0.457120 23 8 0 4.511472 -3.908008 -0.790209 24 8 0 -6.562509 2.850018 -0.176186 25 8 0 6.831509 -2.979320 -0.203376 26 8 0 -0.453678 0.788485 -1.696524 27 8 0 -2.635445 -2.901879 -0.440644 28 8 0 8.427531 3.723828 0.926107 29 8 0 5.502316 0.365891 1.892776 30 8 0 -3.672174 3.378605 -1.718552 31 8 0 0.017702 0.918530 0.867052 32 8 0 -2.152683 -1.724024 1.825049 33 8 0 -5.254692 -1.071834 -0.089885 34 8 0 4.356529 -0.439824 -0.663339 35 8 0 1.500562 -0.436735 -0.810749 36 8 0 -3.079403 -0.428935 -0.252765 37 8 0 -0.788587 -1.255908 -0.360783 38 15 0 0.075181 0.105626 -0.361368 39 15 0 -2.190495 -1.600187 0.357824 40 1 0 -1.374588 4.228853 -0.573894 41 1 0 -2.689669 5.233473 0.012937 42 1 0 -1.998055 3.983302 1.078854 43 1 0 8.746270 2.527761 -1.462942 44 1 0 7.446237 0.485114 -2.043482 45 1 0 -7.313414 -2.179073 -1.091018 46 1 0 -8.475844 -1.805748 0.212629 47 1 0 1.675438 -2.278640 0.120022 48 1 0 2.420713 -0.907358 0.994421 49 1 0 -6.543832 -0.863756 1.534661 50 1 0 3.395790 -1.948764 -1.708999 51 1 0 -4.697373 1.321435 -1.258669 52 1 0 -7.133485 0.436986 -1.180103 53 1 0 3.977567 -3.013197 1.001348 54 1 0 -6.117609 1.625927 1.439780 55 1 0 5.902286 -1.844030 1.274535 56 1 0 6.092748 -1.084374 -1.628144 57 1 0 -4.230774 -0.115670 1.419344 58 1 0 6.784089 2.431692 2.258865 59 1 0 -3.351390 2.203272 1.199451 60 1 0 -7.531316 -3.950092 0.419455 61 1 0 -8.793850 1.409140 -0.085092 62 1 0 3.646232 -4.345345 -0.801180 63 1 0 -7.236938 3.189751 0.431101 64 1 0 7.656862 -2.657888 0.190207 65 1 0 -0.188846 1.717824 -1.747647 66 1 0 -2.373806 -3.702066 0.037159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1695302 0.0309222 0.0273052 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5280.9663161572 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.94341318 A.U. after 15 cycles Convg = 0.3787D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012754642 RMS 0.001792728 Step number 6 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00264 0.00289 0.00510 0.00537 Eigenvalues --- 0.00868 0.01204 0.01297 0.01343 0.01344 Eigenvalues --- 0.01363 0.01364 0.01424 0.01480 0.01570 Eigenvalues --- 0.02045 0.02171 0.02207 0.02446 0.02477 Eigenvalues --- 0.02502 0.02618 0.02672 0.02673 0.02735 Eigenvalues --- 0.02740 0.02820 0.02874 0.02885 0.02955 Eigenvalues --- 0.02985 0.03136 0.03680 0.04285 0.04322 Eigenvalues --- 0.04425 0.04709 0.04745 0.04823 0.04874 Eigenvalues --- 0.05124 0.05174 0.05298 0.05305 0.05326 Eigenvalues --- 0.05360 0.05391 0.05425 0.05446 0.05467 Eigenvalues --- 0.05501 0.05506 0.05745 0.05819 0.05833 Eigenvalues --- 0.05940 0.06045 0.06089 0.06176 0.06266 Eigenvalues --- 0.06581 0.06917 0.07319 0.07683 0.07937 Eigenvalues --- 0.08089 0.08653 0.09422 0.10271 0.10888 Eigenvalues --- 0.10999 0.11482 0.11555 0.13509 0.13592 Eigenvalues --- 0.13658 0.13802 0.13944 0.14149 0.14276 Eigenvalues --- 0.14729 0.15835 0.15940 0.15991 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16013 0.16018 0.16085 Eigenvalues --- 0.16311 0.16381 0.16660 0.17112 0.17752 Eigenvalues --- 0.18102 0.18768 0.19011 0.19192 0.19779 Eigenvalues --- 0.20118 0.21348 0.21517 0.21660 0.21910 Eigenvalues --- 0.22034 0.22051 0.22270 0.22369 0.23286 Eigenvalues --- 0.24319 0.24636 0.24976 0.24990 0.25003 Eigenvalues --- 0.25011 0.25147 0.25407 0.25505 0.25813 Eigenvalues --- 0.25888 0.26178 0.26302 0.27262 0.27440 Eigenvalues --- 0.27968 0.28106 0.28716 0.33679 0.33861 Eigenvalues --- 0.34047 0.34070 0.34124 0.34135 0.34208 Eigenvalues --- 0.34231 0.34258 0.34313 0.34351 0.34487 Eigenvalues --- 0.34539 0.34596 0.34618 0.34724 0.38214 Eigenvalues --- 0.38568 0.38917 0.39168 0.39182 0.41475 Eigenvalues --- 0.41524 0.41622 0.41737 0.41786 0.42150 Eigenvalues --- 0.44775 0.48413 0.49007 0.49419 0.51091 Eigenvalues --- 0.51132 0.51311 0.51404 0.51432 0.51509 Eigenvalues --- 0.53841 0.55286 0.56314 0.58323 0.60781 Eigenvalues --- 0.61202 0.62915 0.64058 0.66572 0.71238 Eigenvalues --- 0.76728 0.79426 0.92941 0.93397 0.93827 Eigenvalues --- 0.94462 0.95969 0.96642 0.99190 0.99516 Eigenvalues --- 0.99636 1.009361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.911 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.22641 -0.22641 Cosine: 0.911 > 0.500 Length: 1.097 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.32655796 RMS(Int)= 0.00971169 Iteration 2 RMS(Cart)= 0.05309267 RMS(Int)= 0.00046541 Iteration 3 RMS(Cart)= 0.00051405 RMS(Int)= 0.00043632 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00043632 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87384 0.00075 0.00830 0.00264 0.01095 2.88478 R2 2.06917 -0.00015 0.00013 -0.00044 -0.00031 2.06886 R3 2.06866 -0.00017 0.00051 -0.00041 0.00010 2.06877 R4 2.06676 -0.00001 -0.00051 -0.00106 -0.00156 2.06520 R5 2.54764 0.00079 -0.00076 0.00018 -0.00086 2.54678 R6 2.74703 0.00199 0.00893 0.00532 0.01392 2.76095 R7 2.03870 0.00200 0.00843 0.00452 0.01295 2.05165 R8 2.61539 0.00017 0.00351 -0.00054 0.00300 2.61839 R9 2.04353 0.00238 0.00835 0.00517 0.01353 2.05706 R10 2.86643 0.00058 -0.00245 0.00284 0.00039 2.86682 R11 2.68298 0.00019 -0.00102 -0.00032 -0.00135 2.68163 R12 2.08100 0.00015 0.00087 0.00040 0.00127 2.08227 R13 2.07668 -0.00007 0.00083 -0.00030 0.00053 2.07721 R14 2.86065 0.00071 -0.00263 0.00205 -0.00058 2.86007 R15 2.70879 0.00374 0.01183 0.01158 0.02341 2.73220 R16 2.07335 0.00016 -0.00041 -0.00014 -0.00055 2.07281 R17 2.07006 0.00006 -0.00024 -0.00012 -0.00035 2.06971 R18 2.65512 0.00390 0.01083 0.00958 0.02041 2.67553 R19 2.30452 0.00087 -0.00212 -0.00138 -0.00350 2.30102 R20 2.61040 0.00200 0.00550 0.00288 0.00865 2.61905 R21 2.66130 0.00026 0.00764 0.00126 0.00921 2.67051 R22 2.30383 0.00008 -0.00051 -0.00106 -0.00157 2.30226 R23 2.89910 0.00009 -0.00113 0.00118 0.00006 2.89915 R24 2.70993 -0.00057 0.00070 -0.00171 -0.00094 2.70898 R25 2.08207 0.00008 0.00063 0.00024 0.00086 2.08294 R26 2.94907 -0.00083 0.00246 -0.00131 0.00087 2.94994 R27 2.69812 -0.00074 0.00018 0.00104 0.00105 2.69917 R28 2.07975 -0.00025 0.00012 -0.00119 -0.00107 2.07868 R29 2.90359 0.00154 -0.00334 0.00747 0.00407 2.90766 R30 2.90480 -0.00110 -0.00205 -0.00348 -0.00553 2.89928 R31 2.73146 0.00245 0.00377 0.00604 0.00981 2.74126 R32 2.06583 0.00031 -0.00068 0.00048 -0.00020 2.06564 R33 2.90046 0.00040 -0.00227 0.00193 -0.00037 2.90009 R34 2.69509 0.00057 0.00025 0.00130 0.00155 2.69663 R35 2.07977 -0.00011 0.00057 -0.00051 0.00006 2.07983 R36 2.93232 0.00165 0.00209 0.00600 0.00810 2.94042 R37 2.67179 0.00058 -0.00184 0.00018 -0.00167 2.67012 R38 2.07781 -0.00017 0.00043 -0.00060 -0.00017 2.07764 R39 2.68229 0.00091 -0.00026 0.00224 0.00198 2.68427 R40 2.08602 -0.00043 0.00088 -0.00162 -0.00073 2.08529 R41 2.93113 -0.00132 0.00188 -0.00686 -0.00471 2.92642 R42 2.66715 0.00010 -0.00168 -0.00105 -0.00273 2.66442 R43 2.05562 0.00291 -0.00302 0.00859 0.00557 2.06118 R44 2.75743 0.00011 0.00470 0.00100 0.00571 2.76314 R45 2.67020 -0.00117 -0.00115 -0.00408 -0.00506 2.66514 R46 2.07746 0.00073 0.00003 0.00267 0.00271 2.08017 R47 2.64772 0.00049 -0.00429 -0.00001 -0.00428 2.64344 R48 2.67326 0.00345 0.01041 0.01029 0.02070 2.69396 R49 2.08512 -0.00030 0.00042 -0.00115 -0.00073 2.08438 R50 2.58890 0.00348 0.00669 0.00671 0.01340 2.60230 R51 2.30909 0.00147 -0.00105 0.00058 -0.00047 2.30862 R52 1.91284 0.00177 0.00716 0.00338 0.01054 1.92338 R53 1.90629 0.00190 0.00651 0.00308 0.00959 1.91588 R54 1.83024 0.00013 -0.00099 0.00041 -0.00058 1.82966 R55 1.83276 -0.00022 -0.00092 -0.00048 -0.00140 1.83135 R56 1.83218 -0.00013 -0.00109 -0.00021 -0.00130 1.83088 R57 1.83125 -0.00006 -0.00133 -0.00035 -0.00169 1.82957 R58 1.83160 0.00020 -0.00120 0.00034 -0.00086 1.83075 R59 3.00498 0.01000 0.01667 0.01788 0.03456 3.03953 R60 1.82867 0.00355 0.00841 0.00632 0.01473 1.84340 R61 3.00575 0.01069 0.01684 0.01861 0.03544 3.04120 R62 1.82928 0.00335 0.00845 0.00617 0.01462 1.84390 R63 2.78575 0.00195 0.00228 0.00195 0.00423 2.78998 R64 2.78343 0.00194 0.00197 0.00172 0.00369 2.78712 R65 3.00449 0.00853 0.01486 0.01524 0.03010 3.03459 R66 3.00865 0.00849 0.01523 0.01617 0.03141 3.04005 R67 3.04701 0.01209 0.01732 0.02070 0.03803 3.08504 R68 3.04725 0.01275 0.01859 0.02118 0.03977 3.08702 A1 1.89168 0.00196 -0.00047 0.01657 0.01613 1.90781 A2 1.90247 -0.00165 -0.00166 -0.01246 -0.01414 1.88833 A3 1.99525 -0.00041 0.00077 -0.00675 -0.00601 1.98924 A4 1.86092 0.00051 -0.00254 0.00751 0.00500 1.86592 A5 1.90495 -0.00113 0.00176 -0.00875 -0.00697 1.89798 A6 1.90390 0.00079 0.00190 0.00494 0.00678 1.91068 A7 2.09655 -0.00020 0.00305 -0.00011 0.00234 2.09888 A8 2.12262 -0.00010 0.00084 -0.00061 0.00043 2.12304 A9 2.06381 0.00031 -0.00392 0.00116 -0.00255 2.06126 A10 2.15488 0.00043 0.00210 0.00168 0.00359 2.15847 A11 2.13269 -0.00057 0.00613 -0.00256 0.00364 2.13633 A12 1.99557 0.00013 -0.00824 0.00094 -0.00722 1.98835 A13 1.88747 0.00010 -0.00190 0.00153 -0.00037 1.88710 A14 1.89301 0.00012 -0.00302 0.00172 -0.00131 1.89170 A15 1.88194 -0.00010 -0.00255 -0.00002 -0.00257 1.87937 A16 1.94997 0.00003 0.00332 -0.00029 0.00300 1.95297 A17 1.95487 -0.00013 0.00428 -0.00261 0.00165 1.95653 A18 1.89447 -0.00001 -0.00046 -0.00018 -0.00071 1.89376 A19 1.89514 -0.00010 -0.00335 -0.00352 -0.00687 1.88828 A20 1.91994 -0.00023 0.00482 0.00044 0.00518 1.92512 A21 1.91612 0.00045 0.00131 0.00500 0.00624 1.92236 A22 1.90475 -0.00005 -0.00271 -0.00416 -0.00684 1.89791 A23 1.91919 -0.00017 -0.00158 -0.00155 -0.00311 1.91608 A24 1.90862 0.00010 0.00156 0.00369 0.00514 1.91375 A25 1.96914 -0.00087 -0.00805 -0.00216 -0.01062 1.95852 A26 2.20871 0.00039 0.00660 0.00297 0.00958 2.21829 A27 2.10510 0.00050 0.00140 -0.00013 0.00128 2.10638 A28 1.99111 -0.00127 -0.00577 -0.00203 -0.01063 1.98048 A29 2.13165 0.00289 0.00556 0.01436 0.01592 2.14758 A30 2.15846 -0.00138 -0.00014 -0.00226 -0.00626 2.15220 A31 1.97712 -0.00019 -0.00243 -0.00087 -0.00326 1.97386 A32 1.88070 -0.00017 0.00233 -0.00115 0.00121 1.88191 A33 1.88701 0.00028 0.00017 0.00290 0.00305 1.89005 A34 1.88714 0.00012 -0.00020 -0.00117 -0.00142 1.88571 A35 1.91379 -0.00013 -0.00010 -0.00006 -0.00016 1.91363 A36 1.91756 0.00009 0.00032 0.00036 0.00068 1.91824 A37 1.98689 -0.00043 0.00081 -0.00517 -0.00390 1.98300 A38 1.90055 0.00045 -0.00121 -0.00256 -0.00349 1.89706 A39 1.91524 -0.00002 0.00100 0.00328 0.00405 1.91929 A40 1.88036 -0.00086 0.00285 -0.00330 -0.00144 1.87892 A41 1.87017 0.00058 -0.00430 0.00386 -0.00032 1.86984 A42 1.90928 0.00029 0.00091 0.00423 0.00544 1.91472 A43 1.87650 -0.00026 0.00281 0.00487 0.00749 1.88399 A44 1.96819 0.00139 -0.00576 0.00519 -0.00047 1.96772 A45 1.91489 -0.00021 0.00062 0.00042 0.00092 1.91580 A46 1.93924 -0.00134 0.00257 -0.01176 -0.00910 1.93014 A47 1.90314 0.00011 0.00414 -0.00230 0.00186 1.90500 A48 1.86140 0.00029 -0.00393 0.00332 -0.00071 1.86069 A49 1.91758 -0.00013 -0.00005 0.00390 0.00374 1.92132 A50 1.90545 -0.00048 -0.00047 -0.00162 -0.00203 1.90342 A51 1.89306 0.00020 -0.00055 -0.00055 -0.00110 1.89196 A52 1.92383 0.00063 -0.00265 0.00275 0.00013 1.92396 A53 1.89437 -0.00022 0.00016 -0.00396 -0.00378 1.89060 A54 1.92928 -0.00000 0.00361 -0.00052 0.00308 1.93236 A55 1.81565 -0.00003 0.00194 -0.00033 0.00049 1.81614 A56 1.95394 0.00023 -0.00026 0.00412 0.00425 1.95820 A57 1.93537 -0.00008 -0.00057 -0.00416 -0.00449 1.93088 A58 1.92165 -0.00015 -0.00570 0.00125 -0.00418 1.91747 A59 1.90574 -0.00005 0.00008 -0.00227 -0.00177 1.90397 A60 1.92812 0.00007 0.00420 0.00117 0.00514 1.93326 A61 1.92948 -0.00009 0.00016 0.00566 0.00559 1.93507 A62 1.90501 0.00073 -0.00512 0.00433 -0.00066 1.90436 A63 1.89274 -0.00009 0.00058 0.00208 0.00271 1.89544 A64 1.93859 -0.00032 0.00069 -0.00509 -0.00438 1.93422 A65 1.87664 -0.00016 -0.00160 -0.00387 -0.00542 1.87121 A66 1.92076 -0.00009 0.00547 -0.00311 0.00231 1.92307 A67 1.79406 -0.00018 -0.00259 -0.00137 -0.00474 1.78931 A68 1.94348 0.00026 -0.00349 0.01111 0.00774 1.95122 A69 1.88884 0.00069 -0.00118 0.00488 0.00400 1.89284 A70 1.96406 -0.00004 -0.00217 -0.00417 -0.00616 1.95790 A71 1.90654 -0.00004 0.00249 0.00208 0.00475 1.91129 A72 1.95863 -0.00063 0.00635 -0.01124 -0.00505 1.95358 A73 2.06712 -0.00608 0.01336 -0.03591 -0.02197 2.04515 A74 1.86745 -0.00049 0.00579 -0.00727 -0.00175 1.86570 A75 1.85841 0.00207 -0.01082 0.01111 0.00025 1.85866 A76 1.87352 0.00450 -0.01297 0.02597 0.01283 1.88635 A77 1.84708 0.00128 -0.00719 0.01528 0.00815 1.85523 A78 1.95192 -0.00141 0.01273 -0.00999 0.00277 1.95468 A79 1.95719 0.00025 0.00349 0.00590 0.00927 1.96646 A80 1.87922 -0.00092 -0.00535 -0.01005 -0.01537 1.86385 A81 1.92725 -0.00010 0.00170 -0.00132 0.00030 1.92755 A82 1.88031 -0.00006 0.00114 -0.00397 -0.00271 1.87760 A83 1.92066 0.00030 -0.00067 0.00566 0.00492 1.92557 A84 1.89724 0.00051 -0.00051 0.00334 0.00280 1.90005 A85 2.00996 -0.00148 -0.00613 -0.00434 -0.01260 1.99736 A86 2.13069 -0.00049 0.00617 0.00087 0.00492 2.13561 A87 2.14090 0.00212 -0.00019 0.01063 0.00829 2.14919 A88 2.24678 0.00056 0.00730 0.00371 0.01133 2.25810 A89 2.03048 -0.00007 -0.00348 -0.00081 -0.00449 2.02599 A90 2.00510 -0.00047 -0.00383 -0.00243 -0.00645 1.99865 A91 2.11971 0.00450 -0.00900 0.01946 0.01014 2.12985 A92 2.07857 -0.00206 0.00439 -0.00949 -0.00543 2.07314 A93 2.07973 -0.00250 0.00425 -0.01398 -0.01005 2.06968 A94 2.10519 0.00148 0.00155 0.00449 0.00573 2.11091 A95 2.10650 -0.00265 0.00140 -0.00961 -0.00912 2.09738 A96 2.07025 0.00116 -0.00301 0.00382 -0.00010 2.07015 A97 1.88177 -0.00036 0.00236 -0.00150 0.00086 1.88263 A98 1.85816 0.00049 0.00175 0.00248 0.00424 1.86240 A99 1.88209 -0.00032 0.00366 -0.00180 0.00186 1.88395 A100 1.86752 0.00089 0.00304 0.00715 0.01019 1.87771 A101 1.86964 0.00097 0.00191 0.00658 0.00848 1.87813 A102 1.94523 0.00178 -0.01086 0.00814 -0.00272 1.94251 A103 1.93168 0.00106 -0.01299 0.00066 -0.01233 1.91935 A104 1.98779 0.00007 -0.00379 -0.00358 -0.00751 1.98029 A105 1.87976 0.00132 0.00318 0.01288 0.01490 1.89467 A106 2.11967 -0.00168 -0.00899 -0.01541 -0.02441 2.09526 A107 2.10418 0.00202 -0.01381 0.00117 -0.01264 2.09155 A108 2.27335 -0.00286 -0.00472 -0.02592 -0.03064 2.24271 A109 2.03745 0.00083 0.00822 0.00520 0.01343 2.05088 A110 1.77965 0.00039 -0.00962 0.00177 -0.00811 1.77153 A111 1.75662 -0.00175 -0.01098 -0.00887 -0.02006 1.73656 A112 2.04721 -0.00011 0.00972 0.00044 0.01013 2.05734 A113 2.03135 0.00010 0.00221 -0.00104 0.00123 2.03258 A114 1.76432 0.00032 -0.00381 0.00125 -0.00293 1.76139 A115 2.02465 -0.00006 0.00848 -0.00126 0.00722 2.03187 A116 1.82693 0.00075 -0.00449 0.00522 0.00046 1.82739 A117 1.76626 0.00019 -0.00833 0.00090 -0.00759 1.75867 A118 2.04678 -0.00003 0.00379 -0.00010 0.00368 2.05046 A119 2.02589 0.00045 0.00517 0.00168 0.00691 2.03280 A120 1.72888 -0.00141 -0.00839 -0.00670 -0.01525 1.71363 D1 2.20294 -0.00145 0.01686 -0.04924 -0.03222 2.17072 D2 -0.99852 0.00122 -0.00723 0.08223 0.07486 -0.92366 D3 -2.06131 -0.00067 0.01267 -0.03802 -0.02525 -2.08655 D4 1.02042 0.00200 -0.01142 0.09344 0.08183 1.10225 D5 0.07417 -0.00117 0.01442 -0.04568 -0.03108 0.04309 D6 -3.12729 0.00149 -0.00967 0.08579 0.07600 -3.05130 D7 -0.04039 0.00066 -0.00635 0.02616 0.02007 -0.02032 D8 3.11272 0.00048 -0.00232 0.02039 0.01832 3.13105 D9 3.12388 0.00012 -0.00442 0.00274 -0.00163 3.12225 D10 -0.00620 -0.00005 -0.00040 -0.00303 -0.00338 -0.00957 D11 0.01008 -0.00035 -0.00363 -0.01919 -0.02281 -0.01273 D12 -3.10787 -0.00116 0.00369 -0.05239 -0.04898 3.12634 D13 3.12975 0.00016 -0.00545 0.00343 -0.00183 3.12792 D14 0.01181 -0.00065 0.00186 -0.02977 -0.02800 -0.01619 D15 0.01036 0.00035 0.01350 0.02549 0.03919 0.04955 D16 3.09747 0.00016 -0.00967 -0.00257 -0.01234 3.08513 D17 3.14125 0.00051 0.00971 0.03083 0.04087 -3.10107 D18 -0.05482 0.00032 -0.01345 0.00277 -0.01066 -0.06549 D19 -2.96993 0.00017 0.00661 0.01706 0.02366 -2.94627 D20 1.22648 0.00025 0.00675 0.01984 0.02662 1.25309 D21 -0.84526 0.00008 0.00501 0.01847 0.02348 -0.82177 D22 1.19554 0.00000 0.00553 0.01551 0.02102 1.21656 D23 -0.89124 0.00009 0.00567 0.01828 0.02398 -0.86725 D24 -2.96297 -0.00008 0.00393 0.01691 0.02085 -2.94212 D25 -0.85278 0.00001 0.00917 0.01481 0.02395 -0.82883 D26 -2.93955 0.00009 0.00931 0.01758 0.02691 -2.91265 D27 1.27190 -0.00008 0.00757 0.01621 0.02377 1.29567 D28 -3.13035 -0.00009 0.00091 0.00293 0.00384 -3.12650 D29 -1.04828 0.00014 -0.00202 0.00585 0.00379 -1.04448 D30 1.08148 0.00004 0.00269 0.00353 0.00626 1.08774 D31 -3.00898 -0.00033 0.00145 0.02587 0.02700 -2.98197 D32 1.17603 0.00072 -0.00184 0.03527 0.03381 1.20984 D33 -0.91333 0.00011 -0.00281 0.02971 0.02687 -0.88646 D34 -0.92560 -0.00059 -0.00099 0.01893 0.01756 -0.90804 D35 -3.02378 0.00047 -0.00428 0.02833 0.02437 -2.99941 D36 1.17004 -0.00014 -0.00525 0.02276 0.01743 1.18747 D37 1.17551 -0.00033 0.00466 0.02692 0.03129 1.20680 D38 -0.92266 0.00073 0.00137 0.03632 0.03810 -0.88456 D39 -3.01203 0.00011 0.00040 0.03076 0.03116 -2.98087 D40 -3.10606 -0.00014 0.00494 0.00640 0.01135 -3.09470 D41 1.08427 0.00023 0.00272 0.01041 0.01310 1.09737 D42 -1.00927 0.00024 0.00348 0.00941 0.01290 -0.99636 D43 0.05566 -0.00105 0.00752 -0.04265 -0.03554 0.02011 D44 -3.13236 -0.00075 0.00696 -0.02980 -0.02328 3.12755 D45 -3.10801 -0.00030 0.00066 -0.01161 -0.01114 -3.11914 D46 -0.01284 0.00001 0.00010 0.00124 0.00113 -0.01170 D47 -0.08352 0.00202 -0.00076 0.08998 0.08912 0.00560 D48 3.10393 0.00171 -0.00021 0.07725 0.07698 -3.10228 D49 3.12314 -0.00184 0.02105 -0.07614 -0.05571 3.06743 D50 0.02741 -0.00215 0.02160 -0.08887 -0.06786 -0.04045 D51 0.04663 -0.00155 -0.00990 -0.07699 -0.08657 -0.03994 D52 -3.04159 -0.00125 0.01290 -0.04908 -0.03555 -3.07714 D53 3.12202 0.00255 -0.03220 0.09275 0.05965 -3.10152 D54 0.03379 0.00285 -0.00940 0.12066 0.11067 0.14446 D55 -3.08503 0.00024 -0.00606 0.00184 -0.00419 -3.08922 D56 1.08648 -0.00014 -0.00245 -0.00295 -0.00540 1.08108 D57 -1.01687 0.00002 -0.00622 -0.00103 -0.00727 -1.02414 D58 -1.00194 -0.00000 -0.00477 -0.00093 -0.00566 -1.00759 D59 -3.11362 -0.00039 -0.00116 -0.00572 -0.00686 -3.12048 D60 1.06621 -0.00022 -0.00493 -0.00380 -0.00873 1.05749 D61 1.08855 0.00010 -0.00456 -0.00124 -0.00578 1.08277 D62 -1.02313 -0.00028 -0.00095 -0.00603 -0.00699 -1.03012 D63 -3.12648 -0.00011 -0.00472 -0.00411 -0.00885 -3.13534 D64 -3.06420 -0.00025 0.00160 0.00697 0.00856 -3.05563 D65 1.07598 0.00001 0.00325 0.00940 0.01263 1.08861 D66 -1.01213 0.00004 0.00331 0.00997 0.01329 -0.99885 D67 -2.24522 0.00026 0.01821 0.06441 0.08250 -2.16272 D68 1.96346 0.00035 0.02397 0.06102 0.08503 2.04849 D69 -0.19867 0.00014 0.01911 0.05958 0.07857 -0.12010 D70 -0.13573 -0.00005 0.01918 0.05555 0.07463 -0.06109 D71 -2.21023 0.00003 0.02494 0.05216 0.07716 -2.13307 D72 1.91083 -0.00017 0.02008 0.05072 0.07070 1.98153 D73 1.91709 0.00015 0.01949 0.06081 0.08008 1.99718 D74 -0.15741 0.00023 0.02525 0.05742 0.08261 -0.07480 D75 -2.31954 0.00003 0.02040 0.05598 0.07615 -2.24339 D76 2.62366 -0.00030 -0.02073 -0.04648 -0.06729 2.55637 D77 0.46089 0.00049 -0.02276 -0.03650 -0.05950 0.40138 D78 -1.56646 0.00012 -0.01970 -0.04150 -0.06121 -1.62767 D79 -0.93022 0.00003 0.00713 0.02632 0.03345 -0.89677 D80 -3.06750 0.00000 0.00961 0.02613 0.03573 -3.03177 D81 1.12310 -0.00026 0.00562 0.02612 0.03171 1.15482 D82 -3.07390 0.00101 0.00558 0.03440 0.04000 -3.03390 D83 1.07200 0.00098 0.00807 0.03421 0.04228 1.11428 D84 -1.02057 0.00072 0.00407 0.03420 0.03826 -0.98232 D85 1.13727 -0.00010 0.01396 0.02661 0.04057 1.17784 D86 -1.00002 -0.00013 0.01645 0.02642 0.04285 -0.95717 D87 -3.09259 -0.00040 0.01246 0.02641 0.03883 -3.05376 D88 0.97353 0.00004 -0.00456 -0.01461 -0.01922 0.95432 D89 3.03900 -0.00047 -0.00448 -0.02242 -0.02696 3.01204 D90 -1.17528 -0.00045 -0.00733 -0.02514 -0.03250 -1.20778 D91 3.13494 0.00074 -0.00822 -0.01235 -0.02059 3.11435 D92 -1.08278 0.00023 -0.00813 -0.02016 -0.02833 -1.11111 D93 0.98613 0.00025 -0.01098 -0.02288 -0.03388 0.95225 D94 -1.10151 0.00038 -0.00903 -0.01660 -0.02565 -1.12716 D95 0.96396 -0.00013 -0.00894 -0.02442 -0.03339 0.93057 D96 3.03286 -0.00012 -0.01180 -0.02714 -0.03893 2.99393 D97 -1.81080 -0.00166 -0.02972 -0.09678 -0.12661 -1.93742 D98 1.44101 -0.00088 -0.02577 -0.05335 -0.07921 1.36180 D99 2.36416 -0.00133 -0.03122 -0.09824 -0.12941 2.23476 D100 -0.66721 -0.00055 -0.02727 -0.05481 -0.08200 -0.74921 D101 0.29214 -0.00090 -0.03528 -0.09096 -0.12623 0.16591 D102 -2.73923 -0.00011 -0.03133 -0.04754 -0.07882 -2.81805 D103 0.97972 -0.00023 -0.00208 -0.01858 -0.02076 0.95897 D104 3.09725 0.00043 -0.00800 -0.01268 -0.02076 3.07649 D105 -1.08346 0.00003 -0.00191 -0.02196 -0.02390 -1.10736 D106 3.08031 -0.00051 -0.00440 -0.01636 -0.02080 3.05950 D107 -1.08536 0.00015 -0.01032 -0.01046 -0.02080 -1.10616 D108 1.01712 -0.00026 -0.00423 -0.01974 -0.02395 0.99318 D109 -1.08762 -0.00026 -0.00148 -0.01782 -0.01933 -1.10695 D110 1.02990 0.00039 -0.00739 -0.01193 -0.01933 1.01057 D111 3.13238 -0.00001 -0.00131 -0.02120 -0.02248 3.10991 D112 -2.84624 0.00007 0.01470 0.00870 0.02338 -2.82286 D113 1.32908 0.00014 0.01675 0.00320 0.01998 1.34906 D114 -0.76522 0.00001 0.01592 0.00670 0.02262 -0.74260 D115 -0.20241 -0.00004 -0.00865 -0.04939 -0.05809 -0.26050 D116 -2.30920 -0.00002 -0.00266 -0.04917 -0.05181 -2.36101 D117 1.81336 0.00012 -0.00756 -0.04570 -0.05335 1.76002 D118 1.89404 0.00014 -0.01072 -0.04410 -0.05491 1.83914 D119 -0.21274 0.00015 -0.00472 -0.04387 -0.04863 -0.26137 D120 -2.37337 0.00029 -0.00962 -0.04040 -0.05016 -2.42353 D121 -2.26943 0.00010 -0.00906 -0.04332 -0.05232 -2.32174 D122 1.90697 0.00011 -0.00307 -0.04310 -0.04604 1.86094 D123 -0.25365 0.00025 -0.00797 -0.03963 -0.04758 -0.30122 D124 -1.25823 -0.00031 -0.02022 -0.03151 -0.05221 -1.31045 D125 3.01427 -0.00032 -0.01890 -0.03433 -0.05275 2.96152 D126 0.90795 -0.00020 -0.01807 -0.03306 -0.05113 0.85682 D127 -2.70808 0.00040 0.02737 0.04521 0.07251 -2.63556 D128 1.44330 0.00022 0.03020 0.03851 0.06880 1.51211 D129 -0.63287 0.00068 0.02831 0.04853 0.07680 -0.55606 D130 2.60701 0.00140 -0.00694 0.03212 0.02537 2.63238 D131 0.48931 -0.00001 -0.00335 0.02825 0.02476 0.51406 D132 -1.60051 0.00081 -0.01575 0.03785 0.02230 -1.57821 D133 -1.58358 0.00159 -0.01391 0.04245 0.02865 -1.55493 D134 2.58190 0.00018 -0.01031 0.03858 0.02803 2.60994 D135 0.49208 0.00100 -0.02272 0.04818 0.02558 0.51766 D136 0.60402 0.00071 -0.00538 0.02639 0.02121 0.62524 D137 -1.51368 -0.00069 -0.00179 0.02252 0.02060 -1.49308 D138 2.67968 0.00013 -0.01419 0.03212 0.01814 2.69783 D139 -2.84281 0.00029 0.03136 0.05928 0.09033 -2.75248 D140 1.43660 0.00036 0.03834 0.05650 0.09519 1.53179 D141 -0.72233 0.00092 0.03189 0.06561 0.09746 -0.62487 D142 2.20016 0.00108 0.03630 0.08097 0.11737 2.31754 D143 -0.99484 0.00091 0.01348 0.05350 0.06722 -0.92761 D144 -1.96841 -0.00008 0.04301 0.06777 0.11028 -1.85813 D145 1.11977 -0.00025 0.02018 0.04030 0.06013 1.17990 D146 0.11860 0.00122 0.04714 0.07718 0.12451 0.24311 D147 -3.07640 0.00105 0.02431 0.04971 0.07436 -3.00204 D148 -0.60205 -0.00066 0.01553 0.00326 0.01921 -0.58284 D149 -2.83794 0.00424 0.00345 0.03539 0.03914 -2.79880 D150 1.42662 0.00077 0.01248 0.00692 0.01995 1.44657 D151 -1.08886 -0.00034 0.00165 -0.00401 -0.00235 -1.09120 D152 3.12951 0.00068 0.00546 0.00740 0.01286 -3.14082 D153 1.06366 -0.00008 0.00577 0.00255 0.00832 1.07198 D154 2.82381 -0.00196 -0.03406 -0.10375 -0.13781 2.68600 D155 -1.34509 -0.00222 -0.03228 -0.10465 -0.13691 -1.48199 D156 0.73574 -0.00160 -0.03271 -0.09829 -0.13102 0.60472 D157 3.13525 0.00103 -0.03274 0.05926 0.02665 -3.12128 D158 -0.11664 0.00027 -0.03669 0.01608 -0.02038 -0.13701 D159 0.05391 -0.00155 -0.00831 -0.07269 -0.08122 -0.02731 D160 3.08521 -0.00231 -0.01226 -0.11586 -0.12825 2.95696 D161 0.69306 -0.00046 -0.00328 -0.02019 -0.02338 0.66968 D162 -1.56145 -0.00120 -0.01377 -0.02577 -0.03929 -1.60074 D163 2.90870 -0.00117 -0.00367 -0.02517 -0.02918 2.87952 D164 -0.53604 0.00145 0.01530 0.03918 0.05454 -0.48150 D165 -2.82071 0.00088 0.00769 0.03573 0.04349 -2.77721 D166 1.67218 0.00212 0.02085 0.04123 0.06195 1.73414 D167 -2.93462 -0.00039 -0.00360 -0.03018 -0.03392 -2.96854 D168 1.10020 -0.00172 -0.01315 -0.03881 -0.05193 1.04827 D169 -1.12765 -0.00204 -0.01910 -0.03875 -0.05775 -1.18540 D170 1.59048 0.00176 0.02089 0.04407 0.06485 1.65533 D171 -0.68121 0.00119 0.01045 0.04118 0.05162 -0.62959 D172 -2.87434 0.00170 0.00800 0.04414 0.05225 -2.82209 D173 -1.64731 -0.00200 -0.02721 -0.05752 -0.08460 -1.73191 D174 0.57237 -0.00222 -0.02376 -0.05833 -0.08205 0.49031 D175 2.81052 -0.00205 -0.01290 -0.05745 -0.07052 2.74000 D176 2.84160 -0.00324 -0.02833 -0.07915 -0.10728 2.73431 D177 -1.23419 -0.00290 -0.02064 -0.07904 -0.09966 -1.33385 D178 0.97335 -0.00371 -0.01901 -0.08309 -0.10232 0.87103 Item Value Threshold Converged? Maximum Force 0.012755 0.002500 NO RMS Force 0.001793 0.001667 NO Maximum Displacement 1.866061 0.010000 NO RMS Displacement 0.366071 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511560 3.743609 -0.283126 2 6 0 -7.815946 2.122021 0.884925 3 6 0 -7.193289 0.942996 1.081127 4 6 0 7.644793 -1.574224 -0.006326 5 6 0 -2.170739 -1.433686 0.014626 6 6 0 -7.591742 2.877170 -0.345562 7 6 0 -6.022968 1.018797 -1.053198 8 6 0 6.615519 -0.555761 -0.458851 9 6 0 -3.530552 -1.786401 0.577768 10 6 0 4.479360 1.370366 0.089445 11 6 0 6.958745 0.877223 -0.031752 12 6 0 -4.347090 -2.763558 -0.325161 13 6 0 5.839504 1.836648 -0.458362 14 6 0 -5.680712 -2.007285 -0.590975 15 6 0 -5.650015 -0.886864 0.477604 16 6 0 4.296678 -0.104471 -0.291799 17 6 0 2.656403 3.011204 0.412078 18 7 0 -6.678459 2.229534 -1.212199 19 7 0 3.372497 2.166261 -0.406224 20 7 0 -6.340766 0.361274 0.156645 21 8 0 7.372210 -2.800489 -0.666403 22 8 0 8.193806 1.260150 -0.635336 23 8 0 -4.612260 -3.991817 0.321014 24 8 0 6.100233 3.154143 0.004152 25 8 0 -6.799905 -2.852181 -0.444304 26 8 0 0.523532 0.319731 2.166011 27 8 0 2.829464 -3.085208 0.528783 28 8 0 -8.096719 3.940471 -0.657106 29 8 0 -5.311710 0.530397 -1.913336 30 8 0 2.879150 3.130930 1.607286 31 8 0 0.164633 0.832869 -0.396856 32 8 0 2.186925 -1.880528 -1.710219 33 8 0 5.359368 -0.907448 0.135638 34 8 0 -4.293113 -0.586834 0.718089 35 8 0 -1.436167 -0.710416 1.028369 36 8 0 3.119702 -0.558696 0.372046 37 8 0 0.876701 -1.527541 0.559240 38 15 0 0.029723 -0.139620 0.705782 39 15 0 2.277349 -1.784380 -0.241258 40 1 0 0.576886 3.543972 0.250826 41 1 0 1.698074 4.819672 -0.207180 42 1 0 1.381678 3.469568 -1.333063 43 1 0 -8.491719 2.539349 1.625117 44 1 0 -7.327321 0.356395 1.988251 45 1 0 7.577437 -1.673319 1.089031 46 1 0 8.638833 -1.179807 -0.260460 47 1 0 -1.616041 -2.345166 -0.239664 48 1 0 -2.282668 -0.809463 -0.878332 49 1 0 6.538238 -0.606572 -1.557206 50 1 0 -3.416734 -2.270451 1.558949 51 1 0 4.467941 1.463246 1.178520 52 1 0 7.037192 0.903284 1.065736 53 1 0 -3.831130 -2.929707 -1.281689 54 1 0 5.798865 1.821279 -1.560993 55 1 0 -5.633250 -1.563041 -1.586007 56 1 0 -6.146956 -1.293872 1.371530 57 1 0 4.153615 -0.205977 -1.380768 58 1 0 -6.488833 2.699717 -2.094755 59 1 0 3.031257 1.996329 -1.345668 60 1 0 8.022522 -3.451236 -0.364640 61 1 0 8.524595 2.020992 -0.134464 62 1 0 -3.793341 -4.509543 0.325612 63 1 0 6.654744 3.592114 -0.657696 64 1 0 -7.530435 -2.460635 -0.945875 65 1 0 0.303606 1.254676 2.336548 66 1 0 2.630105 -3.888259 0.011621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1681586 0.0322444 0.0283573 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5315.1383222662 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.94896885 A.U. after 16 cycles Convg = 0.3286D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007955372 RMS 0.001319160 Step number 7 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 7.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00264 0.00277 0.00476 0.00531 Eigenvalues --- 0.00830 0.01052 0.01308 0.01343 0.01344 Eigenvalues --- 0.01362 0.01365 0.01444 0.01479 0.01516 Eigenvalues --- 0.02039 0.02179 0.02263 0.02362 0.02476 Eigenvalues --- 0.02497 0.02618 0.02668 0.02672 0.02733 Eigenvalues --- 0.02744 0.02818 0.02874 0.02927 0.03005 Eigenvalues --- 0.03148 0.03688 0.03786 0.04293 0.04333 Eigenvalues --- 0.04425 0.04431 0.04712 0.04799 0.05013 Eigenvalues --- 0.05104 0.05209 0.05302 0.05308 0.05330 Eigenvalues --- 0.05391 0.05423 0.05435 0.05458 0.05504 Eigenvalues --- 0.05517 0.05650 0.05762 0.05778 0.05819 Eigenvalues --- 0.05923 0.06075 0.06105 0.06174 0.06388 Eigenvalues --- 0.06603 0.06941 0.07382 0.07645 0.07932 Eigenvalues --- 0.08070 0.08534 0.09439 0.10264 0.10869 Eigenvalues --- 0.11059 0.11553 0.11585 0.13477 0.13534 Eigenvalues --- 0.13589 0.13761 0.13788 0.14150 0.14305 Eigenvalues --- 0.14765 0.15864 0.15929 0.15991 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16013 0.16029 0.16064 Eigenvalues --- 0.16338 0.16440 0.16911 0.17150 0.17653 Eigenvalues --- 0.18293 0.18875 0.19016 0.19084 0.19766 Eigenvalues --- 0.20201 0.21265 0.21423 0.21588 0.21889 Eigenvalues --- 0.21995 0.22050 0.22058 0.22363 0.23380 Eigenvalues --- 0.24239 0.24612 0.24924 0.24996 0.25004 Eigenvalues --- 0.25014 0.25049 0.25481 0.25702 0.25855 Eigenvalues --- 0.26061 0.26252 0.26693 0.27402 0.27568 Eigenvalues --- 0.28073 0.28272 0.28708 0.33689 0.33860 Eigenvalues --- 0.34045 0.34070 0.34124 0.34135 0.34208 Eigenvalues --- 0.34231 0.34256 0.34313 0.34401 0.34534 Eigenvalues --- 0.34562 0.34595 0.34647 0.34724 0.38217 Eigenvalues --- 0.38597 0.38988 0.39151 0.39263 0.41495 Eigenvalues --- 0.41533 0.41671 0.41740 0.41777 0.42155 Eigenvalues --- 0.44844 0.48414 0.49029 0.49747 0.51100 Eigenvalues --- 0.51297 0.51399 0.51427 0.51495 0.51543 Eigenvalues --- 0.54632 0.55416 0.56342 0.58493 0.60785 Eigenvalues --- 0.61191 0.63288 0.64317 0.67413 0.73109 Eigenvalues --- 0.76725 0.79356 0.92929 0.93392 0.93816 Eigenvalues --- 0.94471 0.96000 0.96663 0.99190 0.99549 Eigenvalues --- 0.99635 1.009951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.724 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.90209 0.09791 Cosine: 0.977 > 0.970 Length: 1.024 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.28243326 RMS(Int)= 0.00813009 Iteration 2 RMS(Cart)= 0.02534746 RMS(Int)= 0.00019119 Iteration 3 RMS(Cart)= 0.00018202 RMS(Int)= 0.00017089 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88478 -0.00278 -0.00107 0.00049 -0.00058 2.88420 R2 2.06886 -0.00189 0.00003 -0.00506 -0.00503 2.06383 R3 2.06877 0.00076 -0.00001 0.00195 0.00194 2.07071 R4 2.06520 -0.00033 0.00015 -0.00128 -0.00113 2.06407 R5 2.54678 0.00041 0.00008 0.00088 0.00095 2.54774 R6 2.76095 -0.00399 -0.00136 0.00198 0.00057 2.76152 R7 2.05165 -0.00274 -0.00127 0.00340 0.00214 2.05379 R8 2.61839 -0.00136 -0.00029 0.00058 0.00032 2.61870 R9 2.05706 -0.00267 -0.00132 0.00397 0.00264 2.05970 R10 2.86682 0.00060 -0.00004 0.00156 0.00152 2.86833 R11 2.68163 0.00059 0.00013 0.00065 0.00078 2.68242 R12 2.08227 -0.00031 -0.00012 0.00012 -0.00000 2.08227 R13 2.07721 -0.00026 -0.00005 -0.00028 -0.00033 2.07687 R14 2.86007 0.00075 0.00006 0.00192 0.00198 2.86204 R15 2.73220 -0.00100 -0.00229 0.01132 0.00903 2.74123 R16 2.07281 -0.00009 0.00005 -0.00019 -0.00014 2.07267 R17 2.06971 -0.00020 0.00003 -0.00060 -0.00056 2.06915 R18 2.67553 -0.00245 -0.00200 0.00819 0.00616 2.68169 R19 2.30102 0.00036 0.00034 -0.00081 -0.00047 2.30056 R20 2.61905 -0.00300 -0.00085 0.00180 0.00096 2.62001 R21 2.67051 -0.00050 -0.00090 0.00445 0.00360 2.67411 R22 2.30226 0.00059 0.00015 -0.00038 -0.00023 2.30203 R23 2.89915 0.00007 -0.00001 -0.00441 -0.00432 2.89483 R24 2.70898 -0.00003 0.00009 -0.00275 -0.00260 2.70639 R25 2.08294 -0.00015 -0.00008 0.00025 0.00016 2.08310 R26 2.94994 -0.00027 -0.00008 0.00090 0.00049 2.95044 R27 2.69917 0.00062 -0.00010 0.00296 0.00290 2.70207 R28 2.07868 -0.00041 0.00010 -0.00148 -0.00138 2.07730 R29 2.90766 -0.00025 -0.00040 0.00478 0.00431 2.91198 R30 2.89928 0.00233 0.00054 0.00752 0.00798 2.90726 R31 2.74126 -0.00130 -0.00096 0.00392 0.00296 2.74423 R32 2.06564 0.00041 0.00002 0.00121 0.00123 2.06686 R33 2.90009 0.00038 0.00004 -0.00185 -0.00183 2.89826 R34 2.69663 -0.00029 -0.00015 0.00036 0.00021 2.69684 R35 2.07983 -0.00018 -0.00001 -0.00032 -0.00033 2.07950 R36 2.94042 -0.00126 -0.00079 -0.00109 -0.00211 2.93832 R37 2.67012 0.00076 0.00016 0.00099 0.00116 2.67128 R38 2.07764 -0.00007 0.00002 -0.00022 -0.00020 2.07744 R39 2.68427 0.00083 -0.00019 0.00285 0.00265 2.68692 R40 2.08529 -0.00039 0.00007 -0.00132 -0.00124 2.08404 R41 2.92642 0.00065 0.00046 -0.00343 -0.00278 2.92365 R42 2.66442 0.00144 0.00027 0.00160 0.00187 2.66628 R43 2.06118 -0.00137 -0.00055 0.00097 0.00042 2.06161 R44 2.76314 0.00073 -0.00056 0.00469 0.00413 2.76727 R45 2.66514 -0.00007 0.00050 -0.00386 -0.00303 2.66211 R46 2.08017 -0.00048 -0.00026 0.00020 -0.00006 2.08010 R47 2.64344 0.00097 0.00042 0.00119 0.00163 2.64507 R48 2.69396 -0.00160 -0.00203 0.00897 0.00695 2.70090 R49 2.08438 -0.00038 0.00007 -0.00132 -0.00125 2.08314 R50 2.60230 -0.00252 -0.00131 0.00487 0.00356 2.60586 R51 2.30862 0.00280 0.00005 0.00280 0.00285 2.31147 R52 1.92338 -0.00284 -0.00103 0.00264 0.00161 1.92499 R53 1.91588 -0.00305 -0.00094 0.00199 0.00105 1.91693 R54 1.82966 0.00043 0.00006 0.00024 0.00029 1.82995 R55 1.83135 0.00033 0.00014 -0.00038 -0.00024 1.83111 R56 1.83088 0.00043 0.00013 -0.00018 -0.00005 1.83083 R57 1.82957 0.00019 0.00017 -0.00061 -0.00044 1.82912 R58 1.83075 -0.00007 0.00008 -0.00061 -0.00053 1.83022 R59 3.03953 -0.00418 -0.00338 0.01521 0.01183 3.05136 R60 1.84340 -0.00269 -0.00144 0.00583 0.00439 1.84779 R61 3.04120 -0.00236 -0.00347 0.01735 0.01388 3.05508 R62 1.84390 -0.00341 -0.00143 0.00484 0.00340 1.84731 R63 2.78998 -0.00060 -0.00041 0.00224 0.00182 2.79181 R64 2.78712 -0.00044 -0.00036 0.00217 0.00180 2.78892 R65 3.03459 -0.00269 -0.00295 0.01432 0.01137 3.04596 R66 3.04005 -0.00257 -0.00307 0.01482 0.01174 3.05179 R67 3.08504 -0.00064 -0.00372 0.02063 0.01691 3.10195 R68 3.08702 -0.00127 -0.00389 0.02097 0.01707 3.10409 A1 1.90781 -0.00135 -0.00158 0.00106 -0.00056 1.90725 A2 1.88833 0.00096 0.00138 -0.00042 0.00095 1.88928 A3 1.98924 -0.00025 0.00059 -0.00653 -0.00597 1.98328 A4 1.86592 0.00141 -0.00049 0.01673 0.01621 1.88213 A5 1.89798 -0.00020 0.00068 -0.01042 -0.00978 1.88820 A6 1.91068 -0.00044 -0.00066 0.00127 0.00061 1.91129 A7 2.09888 -0.00082 -0.00023 -0.00166 -0.00186 2.09702 A8 2.12304 0.00010 -0.00004 -0.00012 -0.00017 2.12287 A9 2.06126 0.00072 0.00025 0.00178 0.00202 2.06327 A10 2.15847 0.00090 -0.00035 0.00626 0.00600 2.16446 A11 2.13633 -0.00144 -0.00036 -0.00507 -0.00548 2.13086 A12 1.98835 0.00054 0.00071 -0.00115 -0.00049 1.98786 A13 1.88710 0.00029 0.00004 0.00020 0.00023 1.88733 A14 1.89170 0.00003 0.00013 0.00024 0.00037 1.89207 A15 1.87937 0.00030 0.00025 0.00011 0.00036 1.87973 A16 1.95297 -0.00023 -0.00029 0.00104 0.00074 1.95371 A17 1.95653 -0.00039 -0.00016 -0.00179 -0.00195 1.95458 A18 1.89376 0.00003 0.00007 0.00024 0.00031 1.89406 A19 1.88828 0.00053 0.00067 -0.00108 -0.00041 1.88787 A20 1.92512 -0.00026 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D101 0.16591 -0.00112 0.01236 -0.13039 -0.11803 0.04788 D102 -2.81805 -0.00109 0.00772 -0.09998 -0.09223 -2.91028 D103 0.95897 -0.00007 0.00203 -0.00765 -0.00574 0.95322 D104 3.07649 0.00007 0.00203 -0.00162 0.00034 3.07683 D105 -1.10736 -0.00014 0.00234 -0.00894 -0.00662 -1.11398 D106 3.05950 0.00003 0.00204 -0.00957 -0.00762 3.05189 D107 -1.10616 0.00017 0.00204 -0.00355 -0.00154 -1.10769 D108 0.99318 -0.00003 0.00234 -0.01086 -0.00849 0.98468 D109 -1.10695 -0.00012 0.00189 -0.00669 -0.00485 -1.11180 D110 1.01057 0.00002 0.00189 -0.00066 0.00123 1.01180 D111 3.10991 -0.00018 0.00220 -0.00798 -0.00572 3.10418 D112 -2.82286 0.00005 -0.00229 0.00120 -0.00116 -2.82402 D113 1.34906 -0.00041 -0.00196 0.00394 0.00206 1.35112 D114 -0.74260 -0.00019 -0.00222 0.00209 -0.00013 -0.74273 D115 -0.26050 -0.00006 0.00569 -0.08422 -0.07846 -0.33897 D116 -2.36101 -0.00006 0.00507 -0.08142 -0.07630 -2.43730 D117 1.76002 0.00022 0.00522 -0.08225 -0.07710 1.68291 D118 1.83914 -0.00029 0.00538 -0.08537 -0.07999 1.75914 D119 -0.26137 -0.00028 0.00476 -0.08257 -0.07783 -0.33920 D120 -2.42353 -0.00000 0.00491 -0.08340 -0.07863 -2.50216 D121 -2.32174 -0.00033 0.00512 -0.08295 -0.07766 -2.39941 D122 1.86094 -0.00033 0.00451 -0.08016 -0.07550 1.78544 D123 -0.30122 -0.00005 0.00466 -0.08098 -0.07630 -0.37753 D124 -1.31045 -0.00021 0.00511 -0.03846 -0.03390 -1.34434 D125 2.96152 -0.00005 0.00516 -0.03292 -0.02719 2.93433 D126 0.85682 -0.00010 0.00501 -0.03380 -0.02881 0.82801 D127 -2.63556 0.00028 -0.00710 0.06556 0.05836 -2.57720 D128 1.51211 0.00034 -0.00674 0.05432 0.04768 1.55979 D129 -0.55606 0.00029 -0.00752 0.06398 0.05646 -0.49960 D130 2.63238 0.00069 -0.00248 0.06945 0.06692 2.69931 D131 0.51406 -0.00027 -0.00242 0.04952 0.04700 0.56106 D132 -1.57821 0.00013 -0.00218 0.05744 0.05526 -1.52295 D133 -1.55493 0.00061 -0.00281 0.07040 0.06754 -1.48738 D134 2.60994 -0.00035 -0.00274 0.05046 0.04762 2.65756 D135 0.51766 0.00005 -0.00250 0.05839 0.05588 0.57355 D136 0.62524 0.00061 -0.00208 0.06983 0.06784 0.69308 D137 -1.49308 -0.00035 -0.00202 0.04989 0.04792 -1.44516 D138 2.69783 0.00005 -0.00178 0.05781 0.05618 2.75401 D139 -2.75248 0.00076 -0.00884 0.07445 0.06524 -2.68724 D140 1.53179 0.00023 -0.00932 0.08059 0.07162 1.60341 D141 -0.62487 0.00026 -0.00954 0.07749 0.06795 -0.55691 D142 2.31754 -0.00126 -0.01149 -0.00178 -0.01318 2.30436 D143 -0.92761 -0.00209 -0.00658 -0.05208 -0.05863 -0.98624 D144 -1.85813 -0.00048 -0.01080 0.00676 -0.00407 -1.86220 D145 1.17990 -0.00132 -0.00589 -0.04354 -0.04952 1.13038 D146 0.24311 -0.00106 -0.01219 0.00732 -0.00484 0.23827 D147 -3.00204 -0.00190 -0.00728 -0.04298 -0.05029 -3.05233 D148 -0.58284 0.00078 -0.00188 0.01086 0.00930 -0.57354 D149 -2.79880 -0.00150 -0.00383 0.00448 0.00077 -2.79803 D150 1.44657 -0.00007 -0.00195 0.00432 0.00246 1.44903 D151 -1.09120 0.00011 0.00023 0.02031 0.02077 -1.07043 D152 -3.14082 -0.00036 -0.00126 0.04007 0.03896 -3.10186 D153 1.07198 0.00007 -0.00081 0.03851 0.03779 1.10977 D154 2.68600 0.00008 0.01349 -0.08639 -0.07287 2.61313 D155 -1.48199 -0.00047 0.01340 -0.09347 -0.08009 -1.56208 D156 0.60472 -0.00126 0.01283 -0.09562 -0.08279 0.52193 D157 -3.12128 -0.00252 -0.00261 -0.06986 -0.07253 3.08937 D158 -0.13701 -0.00243 0.00200 -0.09925 -0.09726 -0.23427 D159 -0.02731 0.00026 0.00795 -0.02966 -0.02170 -0.04901 D160 2.95696 0.00036 0.01256 -0.05905 -0.04643 2.91053 D161 0.66968 -0.00183 0.00229 -0.04284 -0.04049 0.62919 D162 -1.60074 -0.00111 0.00385 -0.05172 -0.04794 -1.64868 D163 2.87952 -0.00310 0.00286 -0.05386 -0.05100 2.82853 D164 -0.48150 0.00146 -0.00534 0.04984 0.04450 -0.43700 D165 -2.77721 0.00127 -0.00426 0.04161 0.03735 -2.73986 D166 1.73414 0.00086 -0.00607 0.05203 0.04596 1.78010 D167 -2.96854 -0.00142 0.00332 -0.03762 -0.03432 -3.00286 D168 1.04827 -0.00228 0.00508 -0.05577 -0.05066 0.99761 D169 -1.18540 0.00005 0.00565 -0.04501 -0.03935 -1.22476 D170 1.65533 0.00014 -0.00635 0.04555 0.03919 1.69453 D171 -0.62959 0.00152 -0.00505 0.04346 0.03840 -0.59119 D172 -2.82209 0.00072 -0.00512 0.03851 0.03340 -2.78869 D173 -1.73191 0.00164 0.00828 -0.03148 -0.02323 -1.75514 D174 0.49031 0.00129 0.00803 -0.03081 -0.02276 0.46755 D175 2.74000 -0.00178 0.00690 -0.03996 -0.03304 2.70696 D176 2.73431 -0.00086 0.01050 -0.07847 -0.06796 2.66636 D177 -1.33385 -0.00243 0.00976 -0.08084 -0.07108 -1.40493 D178 0.87103 -0.00078 0.01002 -0.07320 -0.06319 0.80784 Item Value Threshold Converged? Maximum Force 0.007955 0.002500 NO RMS Force 0.001319 0.001667 YES Maximum Displacement 1.675147 0.010000 NO RMS Displacement 0.296986 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097709 3.434219 -0.737829 2 6 0 -7.703924 2.039753 1.041981 3 6 0 -7.120345 0.824875 1.076062 4 6 0 7.726049 -1.191694 0.122650 5 6 0 -2.106199 -1.547661 -0.022533 6 6 0 -7.371369 2.984177 -0.022431 7 6 0 -5.778449 1.221121 -0.916180 8 6 0 6.612328 -0.287744 -0.373726 9 6 0 -3.488188 -1.916256 0.475505 10 6 0 4.253050 1.406891 0.023376 11 6 0 6.782283 1.170134 0.064856 12 6 0 -4.303992 -2.782266 -0.535514 13 6 0 5.597123 2.006612 -0.433063 14 6 0 -5.547692 -1.905068 -0.853981 15 6 0 -5.566959 -0.923254 0.341541 16 6 0 4.249582 -0.096454 -0.303396 17 6 0 2.160276 2.754023 0.121087 18 7 0 -6.400883 2.460001 -0.915302 19 7 0 3.119208 2.070001 -0.595915 20 7 0 -6.212610 0.374128 0.130984 21 8 0 7.625071 -2.432515 -0.559312 22 8 0 8.005727 1.676053 -0.467938 23 8 0 -4.718224 -4.012735 0.023560 24 8 0 5.697559 3.344161 0.038693 25 8 0 -6.729714 -2.671426 -0.933110 26 8 0 0.581689 0.040747 2.296092 27 8 0 2.986489 -3.202445 0.580785 28 8 0 -7.830508 4.099246 -0.189403 29 8 0 -4.965805 0.892323 -1.762035 30 8 0 2.154649 2.819245 1.342510 31 8 0 0.268941 0.651944 -0.264719 32 8 0 2.242877 -2.072720 -1.671835 33 8 0 5.380471 -0.765661 0.178726 34 8 0 -4.224865 -0.714446 0.715299 35 8 0 -1.384894 -0.919869 1.068259 36 8 0 3.130007 -0.657710 0.385313 37 8 0 0.943742 -1.748837 0.622358 38 15 0 0.100712 -0.352354 0.805645 39 15 0 2.349195 -1.941887 -0.205661 40 1 0 0.107737 3.106370 -0.413453 41 1 0 1.163897 4.515515 -0.573113 42 1 0 1.194766 3.221155 -1.804700 43 1 0 -8.422018 2.348532 1.797075 44 1 0 -7.332990 0.102265 1.863844 45 1 0 7.617613 -1.310986 1.212682 46 1 0 8.681213 -0.687262 -0.080047 47 1 0 -1.560550 -2.447287 -0.332261 48 1 0 -2.180253 -0.850928 -0.863951 49 1 0 6.581980 -0.344328 -1.474181 50 1 0 -3.407961 -2.490181 1.409608 51 1 0 4.137325 1.528467 1.104157 52 1 0 6.791820 1.203988 1.164717 53 1 0 -3.730692 -2.944426 -1.459400 54 1 0 5.631288 1.989809 -1.535235 55 1 0 -5.357392 -1.356877 -1.777807 56 1 0 -6.140156 -1.417968 1.140504 57 1 0 4.134779 -0.261225 -1.387297 58 1 0 -6.121577 3.072122 -1.680134 59 1 0 2.935972 1.895714 -1.578286 60 1 0 8.326163 -3.011257 -0.225744 61 1 0 8.228675 2.466830 0.045764 62 1 0 -3.953541 -4.607492 0.036378 63 1 0 6.205678 3.850170 -0.611429 64 1 0 -7.348130 -2.199767 -1.510269 65 1 0 0.415184 0.983130 2.496840 66 1 0 2.859160 -4.020655 0.061234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671268 0.0335633 0.0293159 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5350.1843063190 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.95135245 A.U. after 13 cycles Convg = 0.9613D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011992568 RMS 0.002227148 Step number 8 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.95D-01 RLast= 6.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00224 0.00235 0.00265 0.00467 0.00537 Eigenvalues --- 0.00827 0.01010 0.01308 0.01340 0.01344 Eigenvalues --- 0.01355 0.01364 0.01406 0.01449 0.01486 Eigenvalues --- 0.02073 0.02158 0.02242 0.02473 0.02487 Eigenvalues --- 0.02603 0.02621 0.02671 0.02697 0.02736 Eigenvalues --- 0.02775 0.02857 0.02872 0.02934 0.03050 Eigenvalues --- 0.03128 0.03386 0.03700 0.04283 0.04334 Eigenvalues --- 0.04390 0.04507 0.04725 0.04781 0.04994 Eigenvalues --- 0.05082 0.05219 0.05296 0.05302 0.05348 Eigenvalues --- 0.05386 0.05414 0.05439 0.05458 0.05498 Eigenvalues --- 0.05537 0.05754 0.05761 0.05785 0.05877 Eigenvalues --- 0.06081 0.06101 0.06213 0.06250 0.06604 Eigenvalues --- 0.06975 0.07377 0.07604 0.07878 0.07949 Eigenvalues --- 0.08019 0.08495 0.09544 0.10175 0.10874 Eigenvalues --- 0.11118 0.11570 0.12351 0.13413 0.13577 Eigenvalues --- 0.13584 0.13620 0.13770 0.14152 0.14437 Eigenvalues --- 0.15148 0.15781 0.15848 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16008 0.16020 0.16042 0.16266 Eigenvalues --- 0.16385 0.16576 0.16838 0.17334 0.17614 Eigenvalues --- 0.18225 0.18691 0.18976 0.19002 0.19696 Eigenvalues --- 0.20298 0.21106 0.21373 0.21720 0.21906 Eigenvalues --- 0.22050 0.22051 0.22346 0.22944 0.23415 Eigenvalues --- 0.24189 0.24471 0.24590 0.24988 0.25001 Eigenvalues --- 0.25007 0.25103 0.25427 0.25750 0.25769 Eigenvalues --- 0.26235 0.26303 0.27196 0.27471 0.27878 Eigenvalues --- 0.28090 0.28700 0.33135 0.33712 0.33859 Eigenvalues --- 0.34044 0.34075 0.34124 0.34135 0.34208 Eigenvalues --- 0.34231 0.34257 0.34312 0.34448 0.34512 Eigenvalues --- 0.34542 0.34616 0.34723 0.35204 0.38273 Eigenvalues --- 0.38597 0.38913 0.39133 0.39296 0.41472 Eigenvalues --- 0.41529 0.41625 0.41737 0.41768 0.42588 Eigenvalues --- 0.45069 0.48419 0.49142 0.49492 0.51097 Eigenvalues --- 0.51284 0.51395 0.51404 0.51430 0.51512 Eigenvalues --- 0.54870 0.55511 0.56584 0.58411 0.60786 Eigenvalues --- 0.61180 0.63324 0.63932 0.66959 0.73355 Eigenvalues --- 0.76721 0.79137 0.93001 0.93320 0.93796 Eigenvalues --- 0.94451 0.96008 0.96769 0.99219 0.99611 Eigenvalues --- 0.99731 1.011211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.551 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.72388 0.27612 Cosine: 0.975 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.18951295 RMS(Int)= 0.01145261 Iteration 2 RMS(Cart)= 0.02495195 RMS(Int)= 0.00058043 Iteration 3 RMS(Cart)= 0.00053286 RMS(Int)= 0.00054272 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00054272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88420 -0.00367 0.00014 -0.01046 -0.01032 2.87388 R2 2.06383 -0.00126 0.00121 -0.01042 -0.00921 2.05462 R3 2.07071 -0.00002 -0.00047 0.00277 0.00231 2.07301 R4 2.06407 0.00092 0.00027 0.00083 0.00110 2.06517 R5 2.54774 -0.00009 -0.00023 0.00287 0.00253 2.55027 R6 2.76152 -0.00376 -0.00014 -0.00763 -0.00790 2.75362 R7 2.05379 -0.00353 -0.00051 -0.00441 -0.00492 2.04887 R8 2.61870 -0.00063 -0.00008 -0.00100 -0.00107 2.61764 R9 2.05970 -0.00392 -0.00064 -0.00391 -0.00454 2.05516 R10 2.86833 0.00028 -0.00037 0.00357 0.00320 2.87153 R11 2.68242 0.00063 -0.00019 0.00332 0.00313 2.68554 R12 2.08227 -0.00039 0.00000 -0.00102 -0.00102 2.08125 R13 2.07687 -0.00021 0.00008 -0.00117 -0.00109 2.07579 R14 2.86204 0.00048 -0.00048 0.00578 0.00531 2.86735 R15 2.74123 -0.00337 -0.00217 0.00297 0.00080 2.74203 R16 2.07267 -0.00013 0.00003 0.00018 0.00021 2.07288 R17 2.06915 -0.00011 0.00014 -0.00080 -0.00066 2.06849 R18 2.68169 -0.00402 -0.00148 -0.00023 -0.00172 2.67998 R19 2.30056 0.00025 0.00011 0.00209 0.00220 2.30276 R20 2.62001 -0.00334 -0.00023 -0.00349 -0.00362 2.61640 R21 2.67411 -0.00511 -0.00087 -0.00353 -0.00427 2.66984 R22 2.30203 0.00019 0.00005 0.00090 0.00095 2.30298 R23 2.89483 -0.00103 0.00104 -0.00773 -0.00656 2.88827 R24 2.70639 0.00030 0.00063 -0.00462 -0.00400 2.70239 R25 2.08310 -0.00015 -0.00004 -0.00026 -0.00030 2.08280 R26 2.95044 0.00003 -0.00012 -0.00100 -0.00197 2.94846 R27 2.70207 0.00070 -0.00070 0.00657 0.00618 2.70825 R28 2.07730 -0.00026 0.00033 -0.00247 -0.00214 2.07516 R29 2.91198 -0.00114 -0.00104 0.00530 0.00424 2.91622 R30 2.90726 0.00607 -0.00192 0.02535 0.02333 2.93058 R31 2.74423 -0.00404 -0.00071 -0.00249 -0.00320 2.74102 R32 2.06686 -0.00010 -0.00030 0.00239 0.00209 2.06895 R33 2.89826 -0.00049 0.00044 -0.00310 -0.00273 2.89554 R34 2.69684 -0.00063 -0.00005 -0.00051 -0.00056 2.69628 R35 2.07950 -0.00012 0.00008 -0.00082 -0.00074 2.07876 R36 2.93832 -0.00186 0.00051 -0.01198 -0.01222 2.92610 R37 2.67128 0.00010 -0.00028 0.00385 0.00358 2.67485 R38 2.07744 -0.00006 0.00005 -0.00059 -0.00054 2.07690 R39 2.68692 0.00059 -0.00064 0.00543 0.00479 2.69171 R40 2.08404 -0.00005 0.00030 -0.00223 -0.00193 2.08211 R41 2.92365 -0.00131 0.00067 -0.00839 -0.00733 2.91631 R42 2.66628 0.00028 -0.00045 0.00522 0.00477 2.67106 R43 2.06161 0.00020 -0.00010 0.00256 0.00246 2.06406 R44 2.76727 -0.00292 -0.00100 0.00007 -0.00092 2.76635 R45 2.66211 -0.00016 0.00073 -0.00303 -0.00127 2.66083 R46 2.08010 -0.00081 0.00001 -0.00174 -0.00173 2.07838 R47 2.64507 0.00186 -0.00039 0.00812 0.00780 2.65287 R48 2.70090 -0.00220 -0.00167 0.00200 0.00032 2.70123 R49 2.08314 -0.00033 0.00030 -0.00266 -0.00236 2.08078 R50 2.60586 -0.00326 -0.00086 -0.00052 -0.00138 2.60447 R51 2.31147 0.00298 -0.00069 0.00783 0.00715 2.31862 R52 1.92499 -0.00365 -0.00039 -0.00405 -0.00444 1.92055 R53 1.91693 -0.00346 -0.00025 -0.00406 -0.00432 1.91262 R54 1.82995 0.00029 -0.00007 0.00109 0.00102 1.83098 R55 1.83111 0.00048 0.00006 0.00053 0.00059 1.83170 R56 1.83083 0.00031 0.00001 0.00063 0.00065 1.83148 R57 1.82912 0.00004 0.00011 -0.00006 0.00004 1.82917 R58 1.83022 -0.00005 0.00013 -0.00042 -0.00030 1.82992 R59 3.05136 -0.01199 -0.00285 0.00042 -0.00243 3.04894 R60 1.84779 -0.00324 -0.00106 0.00034 -0.00072 1.84707 R61 3.05508 -0.00692 -0.00334 0.00686 0.00351 3.05859 R62 1.84731 -0.00516 -0.00082 -0.00293 -0.00375 1.84356 R63 2.79181 -0.00392 -0.00044 -0.00002 -0.00046 2.79135 R64 2.78892 -0.00150 -0.00043 0.00178 0.00134 2.79026 R65 3.04596 -0.00673 -0.00274 0.00455 0.00181 3.04777 R66 3.05179 -0.00426 -0.00283 0.00595 0.00312 3.05492 R67 3.10195 -0.00534 -0.00407 0.01248 0.00841 3.11036 R68 3.10409 -0.00595 -0.00411 0.01178 0.00767 3.11176 A1 1.90725 -0.00210 0.00013 -0.00953 -0.00948 1.89777 A2 1.88928 0.00055 -0.00023 0.00554 0.00530 1.89459 A3 1.98328 -0.00002 0.00144 -0.00935 -0.00798 1.97529 A4 1.88213 0.00133 -0.00390 0.03387 0.02995 1.91208 A5 1.88820 0.00120 0.00236 -0.01162 -0.00940 1.87879 A6 1.91129 -0.00089 -0.00015 -0.00637 -0.00653 1.90476 A7 2.09702 -0.00074 0.00045 -0.00556 -0.00518 2.09184 A8 2.12287 0.00008 0.00004 -0.00146 -0.00140 2.12147 A9 2.06327 0.00066 -0.00049 0.00694 0.00647 2.06975 A10 2.16446 -0.00110 -0.00144 0.00676 0.00539 2.16986 A11 2.13086 -0.00047 0.00132 -0.01475 -0.01348 2.11738 A12 1.98786 0.00157 0.00012 0.00802 0.00809 1.99595 A13 1.88733 0.00008 -0.00006 0.00047 0.00042 1.88775 A14 1.89207 -0.00013 -0.00009 0.00101 0.00092 1.89299 A15 1.87973 0.00051 -0.00009 0.00401 0.00392 1.88365 A16 1.95371 -0.00019 -0.00018 -0.00112 -0.00130 1.95241 A17 1.95458 -0.00026 0.00047 -0.00526 -0.00479 1.94979 A18 1.89406 0.00002 -0.00007 0.00127 0.00119 1.89525 A19 1.88787 -0.00053 0.00010 0.00065 0.00075 1.88862 A20 1.92537 -0.00012 -0.00006 -0.00413 -0.00419 1.92119 A21 1.92394 0.00021 -0.00038 0.00259 0.00221 1.92615 A22 1.89647 0.00035 0.00035 0.00104 0.00139 1.89786 A23 1.91356 0.00011 0.00061 -0.00303 -0.00242 1.91114 A24 1.91618 -0.00001 -0.00059 0.00279 0.00221 1.91839 A25 1.95541 0.00160 0.00075 0.00237 0.00315 1.95856 A26 2.22185 -0.00076 -0.00086 -0.00015 -0.00103 2.22082 A27 2.10593 -0.00084 0.00011 -0.00221 -0.00212 2.10381 A28 1.97864 0.00173 0.00044 0.00261 0.00275 1.98139 A29 2.14255 0.00008 0.00121 -0.00988 -0.00962 2.13293 A30 2.16150 -0.00180 -0.00224 0.00983 0.00662 2.16812 A31 1.97332 0.00037 0.00013 0.00264 0.00283 1.97615 A32 1.88204 0.00001 -0.00003 -0.00126 -0.00129 1.88075 A33 1.89241 -0.00040 -0.00057 0.00099 0.00042 1.89283 A34 1.87819 0.00009 0.00181 -0.01097 -0.00916 1.86903 A35 1.91529 0.00015 -0.00040 0.00250 0.00204 1.91733 A36 1.92227 -0.00023 -0.00097 0.00622 0.00525 1.92752 A37 1.98105 -0.00031 0.00047 -0.00198 -0.00037 1.98068 A38 1.89727 0.00039 -0.00005 0.00303 0.00374 1.90102 A39 1.91761 -0.00035 0.00040 -0.00498 -0.00513 1.91248 A40 1.88136 -0.00016 -0.00059 0.00287 -0.00009 1.88127 A41 1.87423 0.00072 -0.00106 0.01092 0.01015 1.88438 A42 1.91126 -0.00028 0.00083 -0.01021 -0.00868 1.90258 A43 1.89585 0.00011 -0.00286 0.01627 0.01328 1.90913 A44 1.95735 -0.00507 0.00250 -0.02838 -0.02653 1.93082 A45 1.91955 0.00066 -0.00090 -0.00199 -0.00290 1.91664 A46 1.93250 0.00686 -0.00057 0.04444 0.04435 1.97685 A47 1.89470 -0.00158 0.00248 -0.02767 -0.02519 1.86951 A48 1.86297 -0.00092 -0.00055 -0.00359 -0.00414 1.85883 A49 1.91811 0.00109 0.00077 -0.00721 -0.00678 1.91133 A50 1.90245 0.00074 0.00023 0.00113 0.00141 1.90385 A51 1.89273 -0.00080 -0.00018 0.00141 0.00139 1.89411 A52 1.92614 -0.00087 -0.00052 0.00302 0.00262 1.92876 A53 1.89063 -0.00028 -0.00001 0.00140 0.00147 1.89210 A54 1.93351 0.00013 -0.00028 0.00011 -0.00024 1.93327 A55 1.81074 -0.00006 0.00130 -0.01622 -0.01882 1.79192 A56 1.96041 -0.00008 -0.00053 0.00120 0.00164 1.96205 A57 1.93214 0.00006 -0.00030 0.00749 0.00833 1.94047 A58 1.91526 -0.00033 0.00053 -0.00366 -0.00208 1.91318 A59 1.90521 0.00050 -0.00030 0.00727 0.00831 1.91352 A60 1.93564 -0.00008 -0.00057 0.00292 0.00152 1.93716 A61 1.94506 0.00061 -0.00241 0.01756 0.01498 1.96005 A62 1.90651 -0.00022 -0.00052 0.00162 0.00109 1.90760 A63 1.89349 -0.00027 0.00047 -0.00384 -0.00328 1.89021 A64 1.92918 -0.00141 0.00121 -0.00967 -0.00825 1.92093 A65 1.86733 0.00123 0.00093 -0.00172 -0.00094 1.86640 A66 1.92169 0.00011 0.00033 -0.00408 -0.00379 1.91790 A67 1.78207 0.00055 0.00174 -0.01355 -0.01504 1.76704 A68 1.95536 -0.00016 -0.00100 0.00981 0.00991 1.96527 A69 1.89378 -0.00015 -0.00023 0.00030 0.00081 1.89459 A70 1.95799 -0.00002 -0.00002 0.00689 0.00818 1.96617 A71 1.91521 -0.00046 -0.00095 -0.00151 -0.00192 1.91330 A72 1.95150 0.00024 0.00050 -0.00288 -0.00304 1.94845 A73 2.04499 -0.00152 0.00004 -0.01499 -0.01388 2.03110 A74 1.86212 0.00015 0.00086 -0.01443 -0.01480 1.84732 A75 1.85683 0.00088 0.00044 0.01345 0.01368 1.87051 A76 1.90379 -0.00002 -0.00420 0.03042 0.02665 1.93044 A77 1.84726 0.00063 0.00192 -0.00519 -0.00344 1.84382 A78 1.94996 -0.00011 0.00114 -0.01033 -0.00889 1.94107 A79 1.97383 -0.00231 -0.00178 -0.01025 -0.01226 1.96157 A80 1.85787 0.00626 0.00144 0.01991 0.02085 1.87872 A81 1.93387 0.00223 -0.00152 0.02842 0.02660 1.96046 A82 1.85372 -0.00280 0.00575 -0.05221 -0.04640 1.80732 A83 1.92982 -0.00131 -0.00102 -0.00412 -0.00481 1.92501 A84 1.91084 -0.00206 -0.00260 0.01667 0.01314 1.92398 A85 1.99609 0.00287 0.00031 0.00704 0.00457 2.00066 A86 2.13529 -0.00007 0.00008 -0.00441 -0.00712 2.12817 A87 2.15180 -0.00282 -0.00063 -0.00307 -0.00649 2.14531 A88 2.26202 -0.00123 -0.00094 -0.00030 -0.00107 2.26094 A89 2.02412 0.00049 0.00045 0.00001 0.00022 2.02434 A90 1.99696 0.00075 0.00041 0.00070 0.00087 1.99783 A91 2.15044 -0.00254 -0.00496 0.03249 0.02749 2.17793 A92 2.06641 0.00140 0.00162 -0.00736 -0.00577 2.06064 A93 2.05235 0.00136 0.00417 -0.02308 -0.01896 2.03339 A94 2.10710 -0.00025 0.00092 -0.00637 -0.00533 2.10177 A95 2.07023 0.00449 0.00654 -0.03490 -0.02867 2.04157 A96 2.09603 -0.00424 -0.00623 0.03394 0.02723 2.12326 A97 1.88119 -0.00002 0.00035 -0.00411 -0.00377 1.87742 A98 1.86360 -0.00042 -0.00029 0.00051 0.00022 1.86382 A99 1.88421 -0.00008 -0.00006 -0.00175 -0.00181 1.88240 A100 1.88179 -0.00054 -0.00098 0.00252 0.00154 1.88333 A101 1.87951 -0.00050 -0.00033 -0.00042 -0.00075 1.87876 A102 1.95348 -0.00245 -0.00264 0.01482 0.01218 1.96565 A103 1.92062 -0.00006 -0.00031 0.01144 0.01113 1.93175 A104 1.98508 0.00072 -0.00115 0.01709 0.01602 2.00110 A105 1.89838 -0.00071 -0.00089 0.00141 -0.00184 1.89654 A106 2.08078 -0.00066 0.00349 -0.01573 -0.01224 2.06854 A107 2.11141 0.00287 -0.00478 0.04942 0.04463 2.15604 A108 2.20893 -0.00490 0.00814 -0.05551 -0.04737 2.16156 A109 2.05934 0.00086 -0.00204 0.01487 0.01296 2.07230 A110 1.78224 0.00217 -0.00258 0.03111 0.02843 1.81066 A111 1.72865 0.00481 0.00191 0.00904 0.01084 1.73949 A112 2.05143 -0.00312 0.00142 -0.02616 -0.02505 2.02639 A113 2.02523 -0.00392 0.00177 -0.02683 -0.02527 1.99995 A114 1.76400 0.00069 -0.00063 0.00615 0.00516 1.76916 A115 2.02924 -0.00135 0.00063 -0.01655 -0.01587 2.01337 A116 1.82494 -0.00719 0.00059 -0.02685 -0.02621 1.79872 A117 1.75555 -0.00111 0.00075 -0.00686 -0.00600 1.74955 A118 2.05881 0.00390 -0.00201 0.02616 0.02378 2.08258 A119 2.03708 -0.00159 -0.00103 0.00376 0.00227 2.03935 A120 1.70698 0.00748 0.00160 0.01926 0.02059 1.72757 D1 2.19089 0.00119 -0.00486 0.06534 0.06046 2.25135 D2 -0.95387 -0.00146 0.00728 -0.08401 -0.07661 -1.03049 D3 -2.04684 0.00194 -0.00956 0.10365 0.09401 -1.95283 D4 1.09157 -0.00071 0.00257 -0.04570 -0.04305 1.04852 D5 0.08032 0.00118 -0.00897 0.09334 0.08424 0.16456 D6 -3.06445 -0.00146 0.00317 -0.05601 -0.05282 -3.11728 D7 -0.02208 -0.00014 0.00042 -0.00176 -0.00120 -0.02327 D8 3.12426 -0.00012 0.00164 -0.01069 -0.00885 3.11541 D9 3.12653 0.00005 -0.00103 0.01051 0.00948 3.13602 D10 -0.01032 0.00007 0.00018 0.00157 0.00183 -0.00849 D11 -0.01756 0.00015 0.00116 -0.00171 -0.00055 -0.01811 D12 3.12150 0.00039 0.00117 0.00096 0.00206 3.12355 D13 3.11725 -0.00003 0.00257 -0.01359 -0.01094 3.10631 D14 -0.02688 0.00020 0.00257 -0.01092 -0.00834 -0.03521 D15 0.06329 -0.00011 -0.00331 0.00826 0.00479 0.06808 D16 3.05490 -0.00048 0.00728 -0.04443 -0.03671 3.01819 D17 -3.08269 -0.00014 -0.00443 0.01648 0.01191 -3.07078 D18 -0.09108 -0.00050 0.00616 -0.03620 -0.02959 -0.12067 D19 -2.93303 -0.00010 -0.00319 0.00752 0.00435 -2.92868 D20 1.27594 -0.00044 -0.00550 0.02039 0.01487 1.29082 D21 -0.80509 0.00006 -0.00402 0.01313 0.00911 -0.79599 D22 1.22856 0.00016 -0.00289 0.00799 0.00512 1.23369 D23 -0.84565 -0.00018 -0.00520 0.02086 0.01565 -0.83000 D24 -2.92669 0.00031 -0.00372 0.01361 0.00989 -2.91680 D25 -0.81758 -0.00007 -0.00271 0.00380 0.00111 -0.81647 D26 -2.89179 -0.00041 -0.00502 0.01667 0.01163 -2.88016 D27 1.31035 0.00009 -0.00354 0.00941 0.00587 1.31622 D28 -3.12148 0.00032 -0.00121 0.01096 0.00975 -3.11173 D29 -1.03841 0.00009 -0.00146 0.01185 0.01038 -1.02803 D30 1.09333 -0.00021 -0.00135 0.00885 0.00750 1.10083 D31 -2.99886 -0.00026 0.00407 -0.03133 -0.02809 -3.02694 D32 1.19097 -0.00013 0.00455 -0.03581 -0.03035 1.16062 D33 -0.90023 0.00019 0.00332 -0.02223 -0.01900 -0.91924 D34 -0.92677 -0.00023 0.00451 -0.03206 -0.02837 -0.95514 D35 -3.02013 -0.00009 0.00499 -0.03654 -0.03063 -3.05076 D36 1.17185 0.00023 0.00376 -0.02296 -0.01929 1.15256 D37 1.19231 -0.00019 0.00349 -0.02957 -0.02691 1.16540 D38 -0.90105 -0.00006 0.00397 -0.03405 -0.02917 -0.93022 D39 -2.99225 0.00027 0.00274 -0.02047 -0.01782 -3.01008 D40 -3.08858 -0.00013 -0.00148 0.00332 0.00184 -3.08674 D41 1.10426 0.00013 -0.00166 0.00730 0.00564 1.10990 D42 -0.99005 -0.00014 -0.00152 0.00508 0.00356 -0.98650 D43 0.01983 0.00010 0.00007 -0.00168 -0.00173 0.01809 D44 -3.13728 0.00026 -0.00442 0.03259 0.02808 -3.10920 D45 -3.11942 -0.00012 0.00007 -0.00416 -0.00414 -3.12356 D46 0.00666 0.00004 -0.00442 0.03011 0.02567 0.03233 D47 0.01660 -0.00025 -0.00265 0.00778 0.00524 0.02183 D48 -3.10968 -0.00041 0.00178 -0.02605 -0.02420 -3.13388 D49 3.12554 0.00026 -0.01400 0.09206 0.07793 -3.07971 D50 -0.00073 0.00010 -0.00957 0.05823 0.04849 0.04776 D51 -0.05685 0.00024 0.00407 -0.01027 -0.00615 -0.06300 D52 -3.04625 -0.00014 -0.00744 0.04914 0.04225 -3.00400 D53 3.11779 -0.00031 0.01538 -0.09518 -0.08018 3.03761 D54 0.12839 -0.00070 0.00387 -0.03577 -0.03178 0.09661 D55 -3.10770 0.00027 0.00445 -0.01627 -0.01182 -3.11952 D56 1.06252 0.00020 0.00447 -0.01622 -0.01173 1.05079 D57 -1.04397 0.00009 0.00478 -0.01787 -0.01311 -1.05708 D58 -1.03126 0.00056 0.00570 -0.02351 -0.01778 -1.04904 D59 3.13897 0.00049 0.00572 -0.02347 -0.01769 3.12128 D60 1.03247 0.00038 0.00602 -0.02512 -0.01907 1.01340 D61 1.06044 0.00042 0.00538 -0.02111 -0.01575 1.04469 D62 -1.05252 0.00035 0.00539 -0.02107 -0.01566 -1.06818 D63 3.12417 0.00024 0.00570 -0.02271 -0.01704 3.10713 D64 -3.03996 0.00119 -0.00377 0.03193 0.02809 -3.01187 D65 1.10925 0.00069 -0.00497 0.03587 0.03072 1.13997 D66 -0.97802 0.00058 -0.00502 0.03588 0.03079 -0.94723 D67 -2.07513 -0.00038 -0.02110 0.16676 0.14542 -1.92970 D68 2.14085 0.00008 -0.02224 0.18025 0.15823 2.29908 D69 -0.03343 0.00020 -0.02087 0.16984 0.14858 0.11515 D70 0.02724 -0.00020 -0.02127 0.17132 0.14984 0.17709 D71 -2.03996 0.00026 -0.02242 0.18481 0.16265 -1.87732 D72 2.06894 0.00038 -0.02105 0.17441 0.15300 2.22194 D73 2.08504 -0.00024 -0.02116 0.16662 0.14497 2.23001 D74 0.01783 0.00023 -0.02231 0.18011 0.15778 0.17561 D75 -2.15645 0.00034 -0.02094 0.16971 0.14813 -2.00832 D76 2.49349 -0.00004 0.01514 -0.10937 -0.09439 2.39910 D77 0.33924 0.00020 0.01497 -0.11057 -0.09617 0.24307 D78 -1.69454 -0.00041 0.01610 -0.11968 -0.10352 -1.79806 D79 -0.85470 0.00019 -0.01013 0.04663 0.03679 -0.81791 D80 -2.99140 0.00171 -0.00972 0.04609 0.03647 -2.95493 D81 1.19676 0.00187 -0.01010 0.05237 0.04236 1.23913 D82 -2.99634 -0.00522 -0.00905 -0.00225 -0.01092 -3.00726 D83 1.15015 -0.00369 -0.00864 -0.00279 -0.01125 1.13890 D84 -0.94488 -0.00353 -0.00902 0.00349 -0.00535 -0.95023 D85 1.21665 -0.00127 -0.00935 0.02163 0.01243 1.22908 D86 -0.92005 0.00025 -0.00894 0.02109 0.01211 -0.90794 D87 -3.01508 0.00041 -0.00932 0.02737 0.01800 -2.99707 D88 0.89998 -0.00045 0.01309 -0.06941 -0.05642 0.84356 D89 2.92894 -0.00121 0.02001 -0.12593 -0.10639 2.82255 D90 -1.27803 0.00128 0.01692 -0.07843 -0.06146 -1.33949 D91 3.05656 -0.00225 0.01392 -0.06485 -0.05047 3.00609 D92 -1.19766 -0.00300 0.02084 -0.12137 -0.10044 -1.29810 D93 0.87855 -0.00051 0.01775 -0.07387 -0.05550 0.82304 D94 -1.18696 -0.00041 0.01440 -0.06040 -0.04592 -1.23288 D95 0.84200 -0.00116 0.02133 -0.11693 -0.09588 0.74612 D96 2.91821 0.00133 0.01824 -0.06942 -0.05095 2.86726 D97 -2.05543 0.00207 0.02842 -0.13245 -0.10425 -2.15968 D98 1.26959 0.00044 0.02221 -0.14315 -0.12124 1.14836 D99 2.10700 0.00058 0.03077 -0.16517 -0.13412 1.97288 D100 -0.85116 -0.00105 0.02455 -0.17587 -0.15111 -1.00228 D101 0.04788 -0.00070 0.02843 -0.15395 -0.12547 -0.07759 D102 -2.91028 -0.00233 0.02221 -0.16465 -0.14246 -3.05274 D103 0.95322 -0.00022 0.00138 -0.00849 -0.00700 0.94623 D104 3.07683 -0.00106 -0.00008 -0.00115 -0.00114 3.07569 D105 -1.11398 -0.00098 0.00159 -0.01261 -0.01089 -1.12487 D106 3.05189 0.00084 0.00183 -0.00978 -0.00793 3.04395 D107 -1.10769 -0.00001 0.00037 -0.00244 -0.00208 -1.10977 D108 0.98468 0.00007 0.00205 -0.01391 -0.01183 0.97285 D109 -1.11180 0.00028 0.00117 -0.00690 -0.00567 -1.11747 D110 1.01180 -0.00056 -0.00030 0.00044 0.00019 1.01199 D111 3.10418 -0.00048 0.00138 -0.01103 -0.00957 3.09462 D112 -2.82402 0.00020 0.00028 -0.02659 -0.02648 -2.85050 D113 1.35112 -0.00107 -0.00050 -0.02029 -0.02063 1.33049 D114 -0.74273 -0.00024 0.00003 -0.02408 -0.02403 -0.76676 D115 -0.33897 -0.00012 0.01890 -0.16237 -0.14309 -0.48205 D116 -2.43730 -0.00035 0.01837 -0.16722 -0.14855 -2.58585 D117 1.68291 -0.00043 0.01857 -0.17039 -0.15200 1.53091 D118 1.75914 -0.00040 0.01927 -0.17181 -0.15248 1.60666 D119 -0.33920 -0.00063 0.01874 -0.17666 -0.15794 -0.49714 D120 -2.50216 -0.00072 0.01894 -0.17984 -0.16139 -2.66356 D121 -2.39941 -0.00038 0.01870 -0.16588 -0.14660 -2.54601 D122 1.78544 -0.00061 0.01818 -0.17073 -0.15206 1.63338 D123 -0.37753 -0.00070 0.01838 -0.17391 -0.15551 -0.53304 D124 -1.34434 -0.00006 0.00816 -0.04260 -0.03616 -1.38050 D125 2.93433 0.00026 0.00655 -0.02109 -0.01277 2.92156 D126 0.82801 -0.00010 0.00694 -0.02965 -0.02277 0.80524 D127 -2.57720 0.00029 -0.01406 0.08727 0.07315 -2.50405 D128 1.55979 0.00061 -0.01148 0.07052 0.05907 1.61886 D129 -0.49960 -0.00011 -0.01360 0.08110 0.06753 -0.43207 D130 2.69931 -0.00045 -0.01612 0.12592 0.10978 2.80909 D131 0.56106 0.00049 -0.01132 0.10770 0.09599 0.65705 D132 -1.52295 0.00009 -0.01331 0.12013 0.10694 -1.41601 D133 -1.48738 -0.00032 -0.01627 0.13280 0.11644 -1.37094 D134 2.65756 0.00062 -0.01147 0.11457 0.10265 2.76021 D135 0.57355 0.00022 -0.01346 0.12700 0.11360 0.68715 D136 0.69308 -0.00037 -0.01634 0.13290 0.11696 0.81004 D137 -1.44516 0.00057 -0.01154 0.11468 0.10317 -1.34199 D138 2.75401 0.00017 -0.01353 0.12711 0.11412 2.86813 D139 -2.68724 0.00039 -0.01571 0.08519 0.06821 -2.61902 D140 1.60341 -0.00019 -0.01725 0.09162 0.07560 1.67901 D141 -0.55691 0.00025 -0.01637 0.09060 0.07427 -0.48265 D142 2.30436 0.00066 0.00317 -0.03941 -0.03583 2.26852 D143 -0.98624 0.00064 0.01412 -0.09526 -0.08083 -1.06708 D144 -1.86220 -0.00024 0.00098 -0.04472 -0.04416 -1.90637 D145 1.13038 -0.00026 0.01193 -0.10058 -0.08916 1.04122 D146 0.23827 -0.00002 0.00117 -0.04373 -0.04241 0.19586 D147 -3.05233 -0.00004 0.01211 -0.09959 -0.08741 -3.13974 D148 -0.57354 -0.00023 -0.00224 0.00311 0.00201 -0.57153 D149 -2.79803 0.00156 -0.00019 0.01172 0.01216 -2.78587 D150 1.44903 0.00086 -0.00059 0.00530 0.00514 1.45418 D151 -1.07043 0.00008 -0.00500 0.02127 0.01662 -1.05381 D152 -3.10186 -0.00454 -0.00938 0.03501 0.02557 -3.07629 D153 1.10977 0.00027 -0.00910 0.04794 0.03876 1.14853 D154 2.61313 0.00840 0.01755 0.08551 0.10345 2.71658 D155 -1.56208 0.00749 0.01929 0.05686 0.07586 -1.48622 D156 0.52193 0.00325 0.01994 0.03110 0.05093 0.57286 D157 3.08937 -0.00324 0.01747 -0.18465 -0.16706 2.92230 D158 -0.23427 -0.00161 0.02342 -0.17255 -0.14911 -0.38338 D159 -0.04901 -0.00057 0.00523 -0.03370 -0.02849 -0.07750 D160 2.91053 0.00106 0.01118 -0.02159 -0.01053 2.90000 D161 0.62919 -0.00357 0.00975 -0.09790 -0.08803 0.54116 D162 -1.64868 -0.00191 0.01155 -0.10096 -0.08941 -1.73809 D163 2.82853 -0.00435 0.01228 -0.11642 -0.10427 2.72425 D164 -0.43700 0.00151 -0.01072 0.07006 0.05948 -0.37753 D165 -2.73986 0.00370 -0.00900 0.07148 0.06234 -2.67752 D166 1.78010 -0.00216 -0.01107 0.05959 0.04853 1.82863 D167 -3.00286 -0.00267 0.00826 -0.06443 -0.05637 -3.05923 D168 0.99761 -0.00344 0.01220 -0.09242 -0.07996 0.91765 D169 -1.22476 0.00310 0.00948 -0.04569 -0.03626 -1.26102 D170 1.69453 -0.00071 -0.00944 0.05102 0.04157 1.73609 D171 -0.59119 0.00471 -0.00925 0.07789 0.06907 -0.52211 D172 -2.78869 -0.00109 -0.00804 0.04415 0.03570 -2.75299 D173 -1.75514 0.00666 0.00559 0.05911 0.06479 -1.69035 D174 0.46755 0.00903 0.00548 0.06900 0.07431 0.54187 D175 2.70696 0.00308 0.00796 0.02320 0.03123 2.73820 D176 2.66636 0.00595 0.01637 -0.01090 0.00543 2.67179 D177 -1.40493 0.00242 0.01712 -0.03497 -0.01790 -1.42283 D178 0.80784 0.01187 0.01522 0.01375 0.02906 0.83690 Item Value Threshold Converged? Maximum Force 0.011993 0.002500 NO RMS Force 0.002227 0.001667 NO Maximum Displacement 1.129734 0.010000 NO RMS Displacement 0.199236 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360861 3.840253 -0.623731 2 6 0 -7.770675 2.011375 0.905310 3 6 0 -7.189554 0.793645 0.931811 4 6 0 7.644722 -1.292038 -0.020899 5 6 0 -2.149426 -1.633142 0.021236 6 6 0 -7.339343 2.999749 -0.074674 7 6 0 -5.668714 1.279393 -0.897914 8 6 0 6.567400 -0.303968 -0.435782 9 6 0 -3.525661 -1.957422 0.571811 10 6 0 4.250601 1.431540 0.051207 11 6 0 6.781304 1.096746 0.137162 12 6 0 -4.376618 -2.860810 -0.373797 13 6 0 5.635110 2.011697 -0.306571 14 6 0 -5.484622 -1.894646 -0.860089 15 6 0 -5.568738 -0.911595 0.326564 16 6 0 4.195318 -0.061659 -0.363845 17 6 0 2.164802 2.817602 0.164098 18 7 0 -6.289599 2.516909 -0.896955 19 7 0 3.193710 2.229990 -0.539871 20 7 0 -6.198455 0.381944 0.056034 21 8 0 7.509577 -2.457363 -0.822996 22 8 0 8.032725 1.603422 -0.324369 23 8 0 -4.964296 -3.953200 0.308022 24 8 0 5.775982 3.296615 0.291787 25 8 0 -6.709833 -2.554186 -1.108561 26 8 0 0.609894 0.205292 2.095115 27 8 0 3.022541 -3.173894 0.706735 28 8 0 -7.779341 4.125506 -0.229519 29 8 0 -4.727748 1.025346 -1.629515 30 8 0 2.001382 2.652058 1.368805 31 8 0 0.195214 0.433629 -0.522587 32 8 0 2.240714 -2.257534 -1.616161 33 8 0 5.319040 -0.780289 0.073863 34 8 0 -4.245352 -0.734646 0.773721 35 8 0 -1.405138 -0.927487 1.047657 36 8 0 3.112592 -0.668579 0.345109 37 8 0 0.926793 -1.801309 0.653899 38 15 0 0.075334 -0.393337 0.695458 39 15 0 2.341303 -1.993870 -0.166835 40 1 0 0.304376 3.601031 -0.530250 41 1 0 1.551005 4.834476 -0.200935 42 1 0 1.605066 3.851258 -1.688879 43 1 0 -8.547380 2.284806 1.610636 44 1 0 -7.476031 0.046502 1.668328 45 1 0 7.519779 -1.514749 1.050438 46 1 0 8.620548 -0.809217 -0.166714 47 1 0 -1.615782 -2.558626 -0.227639 48 1 0 -2.234372 -1.000982 -0.868313 49 1 0 6.541365 -0.258146 -1.536691 50 1 0 -3.424047 -2.475813 1.534532 51 1 0 4.100689 1.470455 1.135039 52 1 0 6.768145 1.030993 1.235147 53 1 0 -3.784097 -3.205595 -1.232838 54 1 0 5.700605 2.099565 -1.402913 55 1 0 -5.122984 -1.369247 -1.746767 56 1 0 -6.189653 -1.387852 1.099397 57 1 0 4.059188 -0.189408 -1.449004 58 1 0 -5.924195 3.171704 -1.582969 59 1 0 3.119575 2.249828 -1.549072 60 1 0 8.182329 -3.091542 -0.533152 61 1 0 8.261265 2.350268 0.249668 62 1 0 -4.282988 -4.632777 0.423328 63 1 0 6.270119 3.858365 -0.322379 64 1 0 -7.167680 -2.068421 -1.810073 65 1 0 0.526925 1.177954 2.144218 66 1 0 2.970516 -4.026026 0.234607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1646808 0.0337538 0.0293033 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5343.8704079939 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.95331443 A.U. after 13 cycles Convg = 0.7473D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017529438 RMS 0.003171553 Step number 9 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.35D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00211 0.00232 0.00265 0.00455 0.00553 Eigenvalues --- 0.00820 0.00987 0.01320 0.01327 0.01344 Eigenvalues --- 0.01347 0.01364 0.01398 0.01456 0.01484 Eigenvalues --- 0.02108 0.02179 0.02335 0.02474 0.02492 Eigenvalues --- 0.02618 0.02648 0.02671 0.02697 0.02735 Eigenvalues --- 0.02801 0.02850 0.02871 0.02961 0.03092 Eigenvalues --- 0.03264 0.03373 0.03738 0.04261 0.04288 Eigenvalues --- 0.04318 0.04463 0.04731 0.04795 0.05034 Eigenvalues --- 0.05073 0.05238 0.05284 0.05296 0.05381 Eigenvalues --- 0.05404 0.05417 0.05442 0.05452 0.05503 Eigenvalues --- 0.05564 0.05696 0.05719 0.05760 0.05896 Eigenvalues --- 0.06000 0.06077 0.06431 0.06582 0.06617 Eigenvalues --- 0.07049 0.07098 0.07589 0.07622 0.07993 Eigenvalues --- 0.08068 0.08437 0.09733 0.09949 0.10902 Eigenvalues --- 0.11122 0.11570 0.12336 0.13230 0.13515 Eigenvalues --- 0.13596 0.13765 0.13814 0.14324 0.14636 Eigenvalues --- 0.15692 0.15878 0.15939 0.15981 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16017 0.16031 0.16043 0.16349 Eigenvalues --- 0.16378 0.16500 0.17048 0.17327 0.17516 Eigenvalues --- 0.18094 0.18742 0.18925 0.19602 0.20179 Eigenvalues --- 0.20508 0.21130 0.21425 0.21808 0.22046 Eigenvalues --- 0.22059 0.22258 0.22376 0.23157 0.23380 Eigenvalues --- 0.24345 0.24536 0.24789 0.24874 0.24961 Eigenvalues --- 0.25006 0.25133 0.25642 0.25665 0.26140 Eigenvalues --- 0.26233 0.27176 0.27438 0.27594 0.28083 Eigenvalues --- 0.28699 0.29904 0.33678 0.33858 0.34043 Eigenvalues --- 0.34071 0.34124 0.34135 0.34208 0.34231 Eigenvalues --- 0.34249 0.34299 0.34314 0.34507 0.34539 Eigenvalues --- 0.34605 0.34722 0.34752 0.38165 0.38535 Eigenvalues --- 0.38786 0.39047 0.39307 0.41453 0.41519 Eigenvalues --- 0.41616 0.41723 0.41768 0.42358 0.44774 Eigenvalues --- 0.45072 0.48414 0.49054 0.49423 0.51091 Eigenvalues --- 0.51248 0.51329 0.51405 0.51434 0.51511 Eigenvalues --- 0.54265 0.55926 0.56430 0.59823 0.60775 Eigenvalues --- 0.61200 0.62920 0.63968 0.66625 0.71768 Eigenvalues --- 0.76722 0.79390 0.93259 0.93657 0.93799 Eigenvalues --- 0.94489 0.95988 0.96778 0.99343 0.99425 Eigenvalues --- 0.99931 1.010691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.795 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.67226 0.32774 Cosine: 0.795 > 0.500 Length: 1.258 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.38382980 RMS(Int)= 0.01542348 Iteration 2 RMS(Cart)= 0.05541066 RMS(Int)= 0.00048132 Iteration 3 RMS(Cart)= 0.00088472 RMS(Int)= 0.00037131 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00037131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87388 -0.00112 0.00334 -0.01473 -0.01139 2.86249 R2 2.05462 0.00426 0.00298 -0.00297 0.00001 2.05462 R3 2.07301 -0.00228 -0.00075 -0.00140 -0.00214 2.07087 R4 2.06517 0.00113 -0.00035 0.00395 0.00360 2.06877 R5 2.55027 -0.00071 -0.00082 0.00279 0.00199 2.55226 R6 2.75362 -0.00118 0.00255 -0.01216 -0.00957 2.74405 R7 2.04887 -0.00182 0.00159 -0.00908 -0.00749 2.04138 R8 2.61764 0.00122 0.00035 0.00052 0.00085 2.61848 R9 2.05516 -0.00259 0.00147 -0.00980 -0.00833 2.04683 R10 2.87153 -0.00064 -0.00103 0.00117 0.00014 2.87167 R11 2.68554 -0.00006 -0.00101 0.00404 0.00303 2.68858 R12 2.08125 -0.00020 0.00033 -0.00178 -0.00145 2.07980 R13 2.07579 0.00007 0.00035 -0.00102 -0.00067 2.07511 R14 2.86735 -0.00014 -0.00172 0.00584 0.00413 2.87148 R15 2.74203 -0.00442 -0.00026 -0.00754 -0.00780 2.73423 R16 2.07288 -0.00023 -0.00007 0.00002 -0.00005 2.07283 R17 2.06849 -0.00009 0.00021 -0.00086 -0.00065 2.06784 R18 2.67998 -0.00363 0.00055 -0.00832 -0.00775 2.67223 R19 2.30276 -0.00023 -0.00071 0.00357 0.00286 2.30561 R20 2.61640 -0.00107 0.00117 -0.00606 -0.00491 2.61149 R21 2.66984 -0.00526 0.00138 -0.01167 -0.01033 2.65951 R22 2.30298 -0.00047 -0.00031 0.00193 0.00163 2.30461 R23 2.88827 0.00343 0.00212 0.00491 0.00699 2.89526 R24 2.70239 0.00035 0.00129 0.00071 0.00194 2.70433 R25 2.08280 -0.00008 0.00010 -0.00063 -0.00053 2.08227 R26 2.94846 0.00020 0.00064 -0.00440 -0.00461 2.94385 R27 2.70825 0.00148 -0.00200 0.01032 0.00837 2.71662 R28 2.07516 0.00012 0.00069 -0.00206 -0.00137 2.07379 R29 2.91622 -0.00165 -0.00137 -0.00811 -0.00941 2.90681 R30 2.93058 -0.00761 -0.00754 0.00567 -0.00184 2.92874 R31 2.74102 -0.00339 0.00104 -0.01086 -0.00983 2.73120 R32 2.06895 -0.00069 -0.00068 0.00104 0.00037 2.06932 R33 2.89554 0.00011 0.00088 0.00137 0.00229 2.89783 R34 2.69628 -0.00119 0.00018 -0.00303 -0.00285 2.69343 R35 2.07876 -0.00002 0.00024 -0.00077 -0.00053 2.07823 R36 2.92610 -0.00246 0.00395 -0.02413 -0.02067 2.90543 R37 2.67485 -0.00075 -0.00116 0.00336 0.00220 2.67705 R38 2.07690 -0.00001 0.00017 -0.00052 -0.00034 2.07656 R39 2.69171 0.00021 -0.00155 0.00561 0.00406 2.69577 R40 2.08211 0.00064 0.00063 -0.00066 -0.00004 2.08207 R41 2.91631 -0.00240 0.00237 -0.01139 -0.00848 2.90784 R42 2.67106 -0.00153 -0.00154 0.00407 0.00253 2.67359 R43 2.06406 0.00076 -0.00079 0.00163 0.00084 2.06490 R44 2.76635 -0.00282 0.00030 -0.00556 -0.00526 2.76109 R45 2.66083 0.00019 0.00041 0.00229 0.00356 2.66439 R46 2.07838 -0.00113 0.00056 -0.00497 -0.00441 2.07397 R47 2.65287 0.00237 -0.00252 0.01087 0.00830 2.66117 R48 2.70123 -0.01011 -0.00010 -0.01394 -0.01404 2.68718 R49 2.08078 -0.00025 0.00076 -0.00302 -0.00226 2.07852 R50 2.60447 -0.00419 0.00045 -0.00772 -0.00727 2.59720 R51 2.31862 0.00112 -0.00231 0.00977 0.00746 2.32607 R52 1.92055 -0.00185 0.00143 -0.00785 -0.00641 1.91414 R53 1.91262 -0.00070 0.00139 -0.00624 -0.00485 1.90777 R54 1.83098 -0.00020 -0.00033 0.00087 0.00054 1.83151 R55 1.83170 0.00034 -0.00019 0.00131 0.00112 1.83282 R56 1.83148 -0.00021 -0.00021 0.00058 0.00037 1.83185 R57 1.82917 -0.00031 -0.00001 -0.00032 -0.00033 1.82883 R58 1.82992 -0.00018 0.00010 -0.00070 -0.00060 1.82932 R59 3.04894 -0.01591 0.00078 -0.01937 -0.01858 3.03035 R60 1.84707 0.00022 0.00023 -0.00198 -0.00175 1.84533 R61 3.05859 -0.00707 -0.00114 -0.00637 -0.00751 3.05108 R62 1.84356 -0.00409 0.00121 -0.00939 -0.00818 1.83539 R63 2.79135 0.00138 0.00015 -0.00006 0.00009 2.79144 R64 2.79026 -0.00276 -0.00043 -0.00057 -0.00101 2.78926 R65 3.04777 -0.00724 -0.00059 -0.00765 -0.00824 3.03953 R66 3.05492 -0.01243 -0.00101 -0.01020 -0.01121 3.04371 R67 3.11036 -0.00170 -0.00272 0.00286 0.00014 3.11051 R68 3.11176 -0.01108 -0.00248 -0.00453 -0.00701 3.10475 A1 1.89777 0.00144 0.00306 -0.00917 -0.00607 1.89169 A2 1.89459 -0.00154 -0.00171 0.00049 -0.00122 1.89337 A3 1.97529 0.00066 0.00258 -0.00214 0.00046 1.97575 A4 1.91208 -0.00154 -0.00968 0.02223 0.01257 1.92465 A5 1.87879 0.00092 0.00304 0.00153 0.00462 1.88341 A6 1.90476 -0.00000 0.00211 -0.01181 -0.00970 1.89505 A7 2.09184 0.00031 0.00168 -0.00439 -0.00270 2.08914 A8 2.12147 -0.00014 0.00045 -0.00253 -0.00209 2.11938 A9 2.06975 -0.00017 -0.00209 0.00681 0.00471 2.07446 A10 2.16986 -0.00212 -0.00174 0.00098 -0.00080 2.16906 A11 2.11738 0.00097 0.00436 -0.01356 -0.00919 2.10818 A12 1.99595 0.00115 -0.00261 0.01259 0.00999 2.00594 A13 1.88775 -0.00038 -0.00013 -0.00181 -0.00196 1.88579 A14 1.89299 -0.00026 -0.00030 -0.00268 -0.00299 1.89000 A15 1.88365 0.00029 -0.00127 0.00716 0.00589 1.88954 A16 1.95241 0.00004 0.00042 -0.00327 -0.00286 1.94956 A17 1.94979 0.00027 0.00155 -0.00153 0.00001 1.94980 A18 1.89525 0.00004 -0.00038 0.00245 0.00207 1.89732 A19 1.88862 -0.00161 -0.00024 -0.00265 -0.00290 1.88572 A20 1.92119 0.00014 0.00135 -0.00599 -0.00463 1.91655 A21 1.92615 0.00099 -0.00072 0.00576 0.00505 1.93120 A22 1.89786 0.00045 -0.00045 0.00281 0.00235 1.90021 A23 1.91114 0.00028 0.00078 -0.00165 -0.00087 1.91028 A24 1.91839 -0.00028 -0.00071 0.00162 0.00091 1.91930 A25 1.95856 0.00079 -0.00102 0.00650 0.00549 1.96404 A26 2.22082 -0.00035 0.00033 -0.00330 -0.00299 2.21783 A27 2.10381 -0.00045 0.00069 -0.00320 -0.00255 2.10126 A28 1.98139 0.00130 -0.00089 0.00681 0.00601 1.98740 A29 2.13293 0.00400 0.00311 -0.00371 -0.00038 2.13254 A30 2.16812 -0.00515 -0.00214 -0.00487 -0.00678 2.16134 A31 1.97615 0.00115 -0.00091 0.00733 0.00646 1.98261 A32 1.88075 0.00072 0.00042 -0.00130 -0.00087 1.87988 A33 1.89283 -0.00094 -0.00014 -0.00776 -0.00794 1.88489 A34 1.86903 -0.00171 0.00296 0.00599 0.00872 1.87775 A35 1.91733 0.00050 -0.00066 -0.00331 -0.00389 1.91344 A36 1.92752 0.00031 -0.00170 -0.00080 -0.00244 1.92508 A37 1.98068 -0.00007 0.00012 0.00356 0.00456 1.98524 A38 1.90102 0.00077 -0.00121 0.00832 0.00778 1.90880 A39 1.91248 -0.00038 0.00166 -0.00701 -0.00585 1.90663 A40 1.88127 -0.00087 0.00003 -0.00524 -0.00724 1.87403 A41 1.88438 0.00063 -0.00328 0.01290 0.00994 1.89432 A42 1.90258 -0.00009 0.00280 -0.01336 -0.00991 1.89267 A43 1.90913 0.00209 -0.00429 0.01147 0.00692 1.91605 A44 1.93082 0.00384 0.00857 -0.00088 0.00770 1.93852 A45 1.91664 0.00021 0.00094 0.00081 0.00187 1.91851 A46 1.97685 -0.00658 -0.01433 0.02762 0.01307 1.98992 A47 1.86951 0.00039 0.00814 -0.03131 -0.02309 1.84642 A48 1.85883 -0.00002 0.00134 -0.00986 -0.00848 1.85035 A49 1.91133 -0.00066 0.00219 0.00288 0.00509 1.91643 A50 1.90385 0.00193 -0.00045 0.00732 0.00694 1.91080 A51 1.89411 -0.00040 -0.00045 -0.00110 -0.00161 1.89250 A52 1.92876 -0.00147 -0.00085 -0.00757 -0.00847 1.92029 A53 1.89210 0.00069 -0.00048 0.00064 0.00016 1.89226 A54 1.93327 -0.00009 0.00008 -0.00206 -0.00200 1.93127 A55 1.79192 0.00062 0.00608 -0.02847 -0.02563 1.76629 A56 1.96205 -0.00006 -0.00053 -0.00685 -0.00695 1.95510 A57 1.94047 -0.00034 -0.00269 0.01956 0.01790 1.95837 A58 1.91318 -0.00158 0.00067 -0.01420 -0.01302 1.90015 A59 1.91352 0.00091 -0.00268 0.02345 0.02197 1.93549 A60 1.93716 0.00044 -0.00049 0.00468 0.00364 1.94080 A61 1.96005 -0.00023 -0.00484 -0.00024 -0.00502 1.95503 A62 1.90760 -0.00142 -0.00035 -0.00688 -0.00724 1.90036 A63 1.89021 0.00050 0.00106 0.00282 0.00382 1.89403 A64 1.92093 0.00203 0.00267 -0.00449 -0.00194 1.91899 A65 1.86640 -0.00111 0.00030 0.00657 0.00690 1.87330 A66 1.91790 0.00023 0.00122 0.00276 0.00401 1.92191 A67 1.76704 0.00049 0.00486 -0.02008 -0.01747 1.74956 A68 1.96527 0.00009 -0.00320 0.01096 0.00862 1.97389 A69 1.89459 -0.00053 -0.00026 -0.00286 -0.00290 1.89169 A70 1.96617 0.00004 -0.00264 0.01635 0.01462 1.98080 A71 1.91330 -0.00086 0.00062 -0.01459 -0.01372 1.89958 A72 1.94845 0.00069 0.00098 0.00688 0.00747 1.95592 A73 2.03110 -0.00165 0.00449 -0.01685 -0.01189 2.01922 A74 1.84732 0.00060 0.00478 -0.02060 -0.01670 1.83062 A75 1.87051 0.00068 -0.00442 0.02448 0.01995 1.89046 A76 1.93044 -0.00122 -0.00861 0.00731 -0.00125 1.92919 A77 1.84382 0.00160 0.00111 0.00602 0.00706 1.85088 A78 1.94107 0.00005 0.00287 0.00092 0.00398 1.94505 A79 1.96157 -0.00000 0.00396 -0.02096 -0.01683 1.94475 A80 1.87872 -0.01550 -0.00674 -0.02664 -0.03298 1.84574 A81 1.96046 0.00103 -0.00860 0.02148 0.01289 1.97336 A82 1.80732 0.01343 0.01499 0.02209 0.03679 1.84411 A83 1.92501 0.00012 0.00155 0.00192 0.00340 1.92840 A84 1.92398 0.00145 -0.00425 0.00133 -0.00277 1.92121 A85 2.00066 0.00189 -0.00148 0.01344 0.01287 2.01353 A86 2.12817 -0.00049 0.00230 -0.00905 -0.00585 2.12232 A87 2.14531 -0.00076 0.00210 -0.01186 -0.00886 2.13645 A88 2.26094 -0.00099 0.00035 -0.00521 -0.00492 2.25602 A89 2.02434 0.00056 -0.00007 0.00214 0.00206 2.02639 A90 1.99783 0.00043 -0.00028 0.00272 0.00243 2.00026 A91 2.17793 -0.00503 -0.00888 0.01087 0.00175 2.17968 A92 2.06064 0.00103 0.00186 -0.00596 -0.00434 2.05630 A93 2.03339 0.00362 0.00613 -0.01004 -0.00415 2.02923 A94 2.10177 0.00068 0.00172 -0.00490 -0.00319 2.09858 A95 2.04157 0.01296 0.00926 0.00160 0.01092 2.05249 A96 2.12326 -0.01353 -0.00880 -0.00139 -0.01002 2.11324 A97 1.87742 0.00046 0.00122 -0.00240 -0.00118 1.87624 A98 1.86382 -0.00057 -0.00007 -0.00250 -0.00257 1.86125 A99 1.88240 0.00041 0.00058 -0.00017 0.00042 1.88282 A100 1.88333 -0.00048 -0.00050 -0.00226 -0.00275 1.88058 A101 1.87876 -0.00010 0.00024 -0.00299 -0.00275 1.87601 A102 1.96565 -0.00297 -0.00393 0.00286 -0.00107 1.96458 A103 1.93175 -0.00261 -0.00360 0.00529 0.00170 1.93345 A104 2.00110 -0.00014 -0.00518 0.00603 0.00073 2.00183 A105 1.89654 -0.00087 0.00059 -0.00242 -0.00396 1.89258 A106 2.06854 -0.00037 0.00396 -0.00965 -0.00570 2.06284 A107 2.15604 0.00821 -0.01442 0.07739 0.06297 2.21901 A108 2.16156 -0.01753 0.01531 -0.09286 -0.07755 2.08401 A109 2.07230 -0.00202 -0.00419 0.00516 0.00096 2.07325 A110 1.81066 -0.00080 -0.00919 0.03040 0.02116 1.83183 A111 1.73949 -0.00059 -0.00350 0.01081 0.00722 1.74671 A112 2.02639 0.00233 0.00809 -0.02138 -0.01324 2.01315 A113 1.99995 0.00039 0.00817 -0.02803 -0.01983 1.98013 A114 1.76916 0.00060 -0.00167 0.01066 0.00896 1.77812 A115 2.01337 -0.00039 0.00513 -0.00908 -0.00405 2.00932 A116 1.79872 0.00564 0.00847 -0.01263 -0.00406 1.79466 A117 1.74955 0.00674 0.00194 0.01617 0.01801 1.76756 A118 2.08258 0.00104 -0.00768 0.02653 0.01893 2.10152 A119 2.03935 0.00205 -0.00073 0.00449 0.00392 2.04327 A120 1.72757 -0.01540 -0.00665 -0.02991 -0.03642 1.69115 D1 2.25135 -0.00087 -0.01954 0.03097 0.01145 2.26280 D2 -1.03049 0.00401 0.02476 -0.02745 -0.00274 -1.03323 D3 -1.95283 -0.00278 -0.03038 0.05271 0.02236 -1.93047 D4 1.04852 0.00210 0.01391 -0.00571 0.00816 1.05668 D5 0.16456 -0.00343 -0.02722 0.03668 0.00951 0.17407 D6 -3.11728 0.00145 0.01707 -0.02174 -0.00468 -3.12196 D7 -0.02327 -0.00003 0.00039 -0.00336 -0.00303 -0.02631 D8 3.11541 0.00028 0.00286 0.00169 0.00441 3.11982 D9 3.13602 -0.00025 -0.00306 0.00424 0.00117 3.13719 D10 -0.00849 0.00007 -0.00059 0.00928 0.00862 0.00013 D11 -0.01811 0.00009 0.00018 0.00304 0.00323 -0.01488 D12 3.12355 0.00006 -0.00066 0.01470 0.01408 3.13763 D13 3.10631 0.00030 0.00354 -0.00442 -0.00094 3.10538 D14 -0.03521 0.00027 0.00269 0.00724 0.00992 -0.02530 D15 0.06808 0.00040 -0.00155 0.00431 0.00284 0.07092 D16 3.01819 -0.00042 0.01186 -0.02256 -0.01094 3.00726 D17 -3.07078 0.00010 -0.00385 -0.00038 -0.00419 -3.07496 D18 -0.12067 -0.00072 0.00956 -0.02726 -0.01796 -0.13863 D19 -2.92868 -0.00086 -0.00140 -0.02412 -0.02561 -2.95429 D20 1.29082 0.00011 -0.00481 -0.03505 -0.03976 1.25106 D21 -0.79599 -0.00014 -0.00294 -0.02904 -0.03199 -0.82798 D22 1.23369 -0.00052 -0.00166 -0.01752 -0.01926 1.21442 D23 -0.83000 0.00044 -0.00506 -0.02844 -0.03341 -0.86342 D24 -2.91680 0.00019 -0.00320 -0.02243 -0.02565 -2.94245 D25 -0.81647 -0.00058 -0.00036 -0.02287 -0.02331 -0.83978 D26 -2.88016 0.00038 -0.00376 -0.03380 -0.03746 -2.91762 D27 1.31622 0.00013 -0.00190 -0.02778 -0.02969 1.28653 D28 -3.11173 0.00032 -0.00315 0.01697 0.01381 -3.09792 D29 -1.02803 -0.00022 -0.00335 0.01051 0.00716 -1.02087 D30 1.10083 0.00005 -0.00243 0.01023 0.00780 1.10863 D31 -3.02694 -0.00018 0.00908 -0.02262 -0.01426 -3.04121 D32 1.16062 0.00042 0.00981 -0.02411 -0.01352 1.14710 D33 -0.91924 0.00030 0.00614 -0.00872 -0.00266 -0.92190 D34 -0.95514 -0.00051 0.00917 -0.02424 -0.01578 -0.97093 D35 -3.05076 0.00009 0.00990 -0.02574 -0.01505 -3.06581 D36 1.15256 -0.00003 0.00623 -0.01035 -0.00418 1.14838 D37 1.16540 -0.00012 0.00869 -0.02238 -0.01440 1.15100 D38 -0.93022 0.00048 0.00943 -0.02388 -0.01366 -0.94388 D39 -3.01008 0.00036 0.00576 -0.00848 -0.00280 -3.01288 D40 -3.08674 -0.00064 -0.00059 -0.01069 -0.01129 -3.09803 D41 1.10990 -0.00014 -0.00182 -0.00358 -0.00540 1.10450 D42 -0.98650 -0.00024 -0.00115 -0.00627 -0.00742 -0.99392 D43 0.01809 -0.00049 0.00056 -0.00479 -0.00416 0.01393 D44 -3.10920 -0.00074 -0.00907 0.02723 0.01819 -3.09101 D45 -3.12356 -0.00046 0.00134 -0.01556 -0.01420 -3.13776 D46 0.03233 -0.00071 -0.00830 0.01645 0.00816 0.04048 D47 0.02183 0.00084 -0.00169 0.00610 0.00435 0.02619 D48 -3.13388 0.00109 0.00782 -0.02551 -0.01773 3.13158 D49 -3.07971 -0.00307 -0.02518 0.05337 0.02825 -3.05147 D50 0.04776 -0.00282 -0.01567 0.02176 0.00617 0.05392 D51 -0.06300 -0.00079 0.00199 -0.00516 -0.00320 -0.06621 D52 -3.00400 -0.00296 -0.01365 0.02269 0.00870 -2.99530 D53 3.03761 0.00346 0.02591 -0.05350 -0.02737 3.01024 D54 0.09661 0.00129 0.01027 -0.02564 -0.01547 0.08114 D55 -3.11952 -0.00046 0.00382 0.01306 0.01687 -3.10265 D56 1.05079 0.00056 0.00379 0.01602 0.01978 1.07057 D57 -1.05708 -0.00024 0.00424 0.01483 0.01903 -1.03805 D58 -1.04904 -0.00002 0.00575 0.01968 0.02545 -1.02359 D59 3.12128 0.00099 0.00572 0.02264 0.02835 -3.13356 D60 1.01340 0.00020 0.00616 0.02145 0.02761 1.04101 D61 1.04469 -0.00039 0.00509 0.02041 0.02549 1.07018 D62 -1.06818 0.00063 0.00506 0.02337 0.02839 -1.03979 D63 3.10713 -0.00017 0.00551 0.02218 0.02765 3.13478 D64 -3.01187 0.00091 -0.00908 0.01042 0.00137 -3.01051 D65 1.13997 0.00011 -0.00993 -0.00101 -0.01090 1.12907 D66 -0.94723 0.00037 -0.00995 -0.00017 -0.01007 -0.95730 D67 -1.92970 -0.00086 -0.04699 0.19536 0.14823 -1.78147 D68 2.29908 0.00066 -0.05113 0.23196 0.18098 2.48006 D69 0.11515 0.00039 -0.04801 0.21580 0.16750 0.28264 D70 0.17709 -0.00054 -0.04842 0.20445 0.15586 0.33294 D71 -1.87732 0.00098 -0.05256 0.24105 0.18860 -1.68871 D72 2.22194 0.00071 -0.04944 0.22489 0.17512 2.39706 D73 2.23001 -0.00078 -0.04685 0.19278 0.14555 2.37557 D74 0.17561 0.00075 -0.05099 0.22938 0.17830 0.35391 D75 -2.00832 0.00048 -0.04787 0.21322 0.16482 -1.84350 D76 2.39910 0.00014 0.03050 -0.13587 -0.10538 2.29373 D77 0.24307 0.00029 0.03108 -0.14205 -0.11116 0.13191 D78 -1.79806 0.00007 0.03345 -0.14732 -0.11374 -1.91180 D79 -0.81791 -0.00047 -0.01189 -0.00941 -0.02132 -0.83922 D80 -2.95493 -0.00190 -0.01178 0.00135 -0.01046 -2.96539 D81 1.23913 -0.00165 -0.01369 0.00035 -0.01335 1.22578 D82 -3.00726 0.00376 0.00353 -0.05225 -0.04880 -3.05606 D83 1.13890 0.00233 0.00363 -0.04149 -0.03794 1.10096 D84 -0.95023 0.00258 0.00173 -0.04249 -0.04083 -0.99106 D85 1.22908 0.00136 -0.00402 -0.04014 -0.04416 1.18492 D86 -0.90794 -0.00007 -0.00391 -0.02938 -0.03330 -0.94125 D87 -2.99707 0.00017 -0.00582 -0.03038 -0.03619 -3.03326 D88 0.84356 0.00021 0.01823 0.01408 0.03228 0.87584 D89 2.82255 0.00727 0.03438 0.01402 0.04870 2.87125 D90 -1.33949 -0.00077 0.01986 0.01108 0.03097 -1.30852 D91 3.00609 0.00210 0.01631 0.04129 0.05740 3.06349 D92 -1.29810 0.00916 0.03246 0.04123 0.07382 -1.22428 D93 0.82304 0.00112 0.01794 0.03828 0.05609 0.87913 D94 -1.23288 -0.00140 0.01484 0.02477 0.03950 -1.19338 D95 0.74612 0.00566 0.03098 0.02471 0.05591 0.80203 D96 2.86726 -0.00238 0.01646 0.02177 0.03818 2.90544 D97 -2.15968 -0.00319 0.03369 -0.20074 -0.16698 -2.32665 D98 1.14836 -0.00077 0.03918 -0.16198 -0.12273 1.02562 D99 1.97288 -0.00404 0.04334 -0.23532 -0.19205 1.78083 D100 -1.00228 -0.00161 0.04883 -0.19657 -0.14781 -1.15008 D101 -0.07759 -0.00084 0.04054 -0.20614 -0.16560 -0.24319 D102 -3.05274 0.00159 0.04603 -0.16739 -0.12136 3.10909 D103 0.94623 -0.00050 0.00226 -0.01551 -0.01338 0.93285 D104 3.07569 -0.00104 0.00037 -0.02769 -0.02738 3.04831 D105 -1.12487 -0.00028 0.00352 -0.02299 -0.01955 -1.14442 D106 3.04395 0.00054 0.00256 -0.00936 -0.00687 3.03708 D107 -1.10977 0.00001 0.00067 -0.02153 -0.02087 -1.13064 D108 0.97285 0.00076 0.00382 -0.01684 -0.01304 0.95982 D109 -1.11747 -0.00005 0.00183 -0.01619 -0.01443 -1.13190 D110 1.01199 -0.00058 -0.00006 -0.02837 -0.02843 0.98356 D111 3.09462 0.00017 0.00309 -0.02367 -0.02060 3.07402 D112 -2.85050 -0.00080 0.00856 -0.05015 -0.04158 -2.89208 D113 1.33049 -0.00030 0.00667 -0.05367 -0.04700 1.28349 D114 -0.76676 -0.00013 0.00777 -0.04815 -0.04041 -0.80717 D115 -0.48205 0.00011 0.04624 -0.18705 -0.14065 -0.62270 D116 -2.58585 -0.00028 0.04800 -0.19956 -0.15147 -2.73732 D117 1.53091 -0.00084 0.04912 -0.21384 -0.16493 1.36598 D118 1.60666 -0.00036 0.04927 -0.21686 -0.16747 1.43919 D119 -0.49714 -0.00074 0.05104 -0.22938 -0.17830 -0.67544 D120 -2.66356 -0.00130 0.05215 -0.24365 -0.19176 -2.85532 D121 -2.54601 -0.00024 0.04737 -0.20510 -0.15729 -2.70330 D122 1.63338 -0.00062 0.04914 -0.21761 -0.16812 1.46527 D123 -0.53304 -0.00118 0.05025 -0.23189 -0.18158 -0.71462 D124 -1.38050 0.00022 0.01168 -0.03174 -0.02138 -1.40188 D125 2.92156 0.00045 0.00413 0.01553 0.02104 2.94260 D126 0.80524 0.00007 0.00736 -0.00744 -0.00014 0.80510 D127 -2.50405 0.00032 -0.02364 0.07771 0.05414 -2.44991 D128 1.61886 0.00021 -0.01909 0.08564 0.06650 1.68536 D129 -0.43207 0.00021 -0.02182 0.07864 0.05680 -0.37527 D130 2.80909 -0.00191 -0.03547 0.09730 0.06182 2.87090 D131 0.65705 0.00031 -0.03102 0.11507 0.08367 0.74072 D132 -1.41601 -0.00039 -0.03456 0.11240 0.07791 -1.33810 D133 -1.37094 -0.00150 -0.03763 0.10599 0.06833 -1.30261 D134 2.76021 0.00072 -0.03317 0.12376 0.09019 2.85040 D135 0.68715 0.00002 -0.03671 0.12109 0.08443 0.77157 D136 0.81004 -0.00122 -0.03780 0.11578 0.07821 0.88825 D137 -1.34199 0.00100 -0.03334 0.13356 0.10006 -1.24193 D138 2.86813 0.00030 -0.03688 0.13088 0.09430 2.96243 D139 -2.61902 0.00014 -0.02204 0.05978 0.03693 -2.58210 D140 1.67901 -0.00055 -0.02443 0.06759 0.04399 1.72300 D141 -0.48265 0.00003 -0.02400 0.06921 0.04519 -0.43745 D142 2.26852 0.00174 0.01158 -0.00999 0.00166 2.27018 D143 -1.06708 0.00263 0.02612 -0.03763 -0.01142 -1.07849 D144 -1.90637 0.00035 0.01427 -0.04400 -0.02989 -1.93625 D145 1.04122 0.00124 0.02881 -0.07164 -0.04296 0.99826 D146 0.19586 0.00070 0.01371 -0.03529 -0.02152 0.17433 D147 -3.13974 0.00159 0.02825 -0.06292 -0.03460 3.10885 D148 -0.57153 -0.00023 -0.00065 0.02096 0.02125 -0.55028 D149 -2.78587 0.00219 -0.00393 0.05133 0.04778 -2.73810 D150 1.45418 0.00095 -0.00166 0.03870 0.03731 1.49149 D151 -1.05381 -0.00081 -0.00537 -0.00715 -0.01253 -1.06634 D152 -3.07629 0.00973 -0.00826 0.02135 0.01352 -3.06277 D153 1.14853 0.00065 -0.01253 0.00682 -0.00567 1.14286 D154 2.71658 -0.00460 -0.03343 0.07704 0.04385 2.76043 D155 -1.48622 -0.00493 -0.02452 0.05202 0.02725 -1.45897 D156 0.57286 0.00322 -0.01646 0.06693 0.05049 0.62335 D157 2.92230 0.00693 0.05399 -0.03842 0.01554 2.93784 D158 -0.38338 0.00433 0.04818 -0.07631 -0.02812 -0.41150 D159 -0.07750 0.00196 0.00921 0.02037 0.02957 -0.04794 D160 2.90000 -0.00063 0.00340 -0.01753 -0.01409 2.88591 D161 0.54116 -0.00415 0.02845 -0.15676 -0.12833 0.41283 D162 -1.73809 -0.00504 0.02889 -0.15949 -0.13055 -1.86864 D163 2.72425 -0.00531 0.03370 -0.18120 -0.14754 2.57671 D164 -0.37753 0.00036 -0.01922 0.07044 0.05115 -0.32637 D165 -2.67752 -0.00549 -0.02015 0.05252 0.03240 -2.64512 D166 1.82863 0.00756 -0.01568 0.08250 0.06685 1.89548 D167 -3.05923 -0.00115 0.01822 -0.07238 -0.05421 -3.11345 D168 0.91765 0.00050 0.02584 -0.08966 -0.06386 0.85380 D169 -1.26102 -0.00180 0.01172 -0.04973 -0.03793 -1.29895 D170 1.73609 0.00497 -0.01343 0.10068 0.08722 1.82331 D171 -0.52211 -0.00045 -0.02232 0.10457 0.08201 -0.44010 D172 -2.75299 0.00904 -0.01154 0.10674 0.09547 -2.65752 D173 -1.69035 0.00394 -0.02094 0.13815 0.11723 -1.57312 D174 0.54187 0.00124 -0.02401 0.13622 0.11224 0.65411 D175 2.73820 0.00479 -0.01009 0.10101 0.09088 2.82907 D176 2.67179 -0.00132 -0.00175 0.01217 0.01027 2.68206 D177 -1.42283 0.00443 0.00578 0.01544 0.02122 -1.40161 D178 0.83690 -0.00507 -0.00939 0.02873 0.01949 0.85639 Item Value Threshold Converged? Maximum Force 0.017529 0.002500 NO RMS Force 0.003172 0.001667 NO Maximum Displacement 2.522446 0.010000 NO RMS Displacement 0.423506 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665078 3.273173 -0.132247 2 6 0 7.491465 2.269370 -0.622562 3 6 0 7.002920 1.018796 -0.769188 4 6 0 -7.683907 -0.826400 0.308547 5 6 0 2.118431 -1.746283 -0.064375 6 6 0 6.921658 3.151332 0.380447 7 6 0 5.334484 1.275358 0.967286 8 6 0 -6.468286 0.045131 0.576789 9 6 0 3.470434 -1.956583 -0.725288 10 6 0 -3.987634 1.392943 -0.201104 11 6 0 -6.532570 1.414593 -0.107159 12 6 0 4.422261 -2.892747 0.077469 13 6 0 -5.244094 2.196928 0.174430 14 6 0 5.362609 -1.869570 0.735284 15 6 0 5.453009 -0.820252 -0.386564 16 6 0 -4.086965 -0.038922 0.383579 17 6 0 -1.687537 2.273067 -0.631128 18 7 0 5.860042 2.547266 1.092982 19 7 0 -2.785616 2.100671 0.177216 20 7 0 5.987314 0.481889 0.005587 21 8 0 -7.625014 -1.946494 1.183812 22 8 0 -7.659320 2.137671 0.381791 23 8 0 5.182283 -3.733017 -0.772925 24 8 0 -5.246583 3.419596 -0.560486 25 8 0 6.615518 -2.418963 1.095909 26 8 0 -0.821852 0.227031 -1.725323 27 8 0 -3.148382 -3.289842 -0.712382 28 8 0 7.258841 4.297201 0.629215 29 8 0 4.349952 0.914804 1.590177 30 8 0 -1.615124 1.784577 -1.758630 31 8 0 -0.257547 0.048882 0.860188 32 8 0 -2.343588 -2.493413 1.638618 33 8 0 -5.320311 -0.639848 0.065989 34 8 0 4.133994 -0.689230 -0.867141 35 8 0 1.291650 -0.978029 -0.969758 36 8 0 -3.100643 -0.803538 -0.298040 37 8 0 -0.994989 -1.988463 -0.600008 38 15 0 -0.183636 -0.561091 -0.483125 39 15 0 -2.418240 -2.175120 0.199268 40 1 0 0.315563 2.804522 -0.161289 41 1 0 -0.686759 4.149529 -0.789844 42 1 0 -0.850198 3.603261 0.895000 43 1 0 8.288319 2.640105 -1.250672 44 1 0 7.401141 0.353061 -1.525095 45 1 0 -7.662043 -1.133921 -0.747975 46 1 0 -8.584885 -0.222839 0.481131 47 1 0 1.638909 -2.715827 0.117880 48 1 0 2.230159 -1.201614 0.878091 49 1 0 -6.379601 0.179522 1.666850 50 1 0 3.321719 -2.384383 -1.724868 51 1 0 -3.935454 1.268161 -1.287757 52 1 0 -6.613616 1.257689 -1.192636 53 1 0 3.885805 -3.477398 0.837674 54 1 0 -5.216145 2.404967 1.256035 55 1 0 4.846563 -1.427583 1.591049 56 1 0 6.126928 -1.203220 -1.163524 57 1 0 -3.909310 -0.074666 1.468453 58 1 0 5.392515 3.131203 1.775947 59 1 0 -2.664878 2.337011 1.151256 60 1 0 -8.381473 -2.516658 0.978818 61 1 0 -7.796920 2.881351 -0.225402 62 1 0 4.619642 -4.477202 -1.036178 63 1 0 -5.562189 4.118221 0.030199 64 1 0 6.919026 -1.955015 1.889462 65 1 0 -0.882216 1.188846 -1.567752 66 1 0 -3.182918 -4.143727 -0.250855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670351 0.0359191 0.0310688 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5452.6831627567 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.77992685 A.U. after 16 cycles Convg = 0.4246D-08 -V/T = 2.0072 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 1.803892213 RMS 0.193656412 Step number 10 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.56D+01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00231 0.00264 0.00299 0.00438 0.00521 Eigenvalues --- 0.00836 0.01172 0.01300 0.01339 0.01344 Eigenvalues --- 0.01351 0.01364 0.01446 0.01478 0.01736 Eigenvalues --- 0.02091 0.02217 0.02257 0.02446 0.02485 Eigenvalues --- 0.02559 0.02622 0.02670 0.02680 0.02735 Eigenvalues --- 0.02754 0.02803 0.02875 0.02990 0.03120 Eigenvalues --- 0.03296 0.03481 0.03770 0.04008 0.04169 Eigenvalues --- 0.04276 0.04284 0.04696 0.04806 0.05086 Eigenvalues --- 0.05100 0.05230 0.05309 0.05336 0.05362 Eigenvalues --- 0.05398 0.05446 0.05454 0.05468 0.05580 Eigenvalues --- 0.05618 0.05655 0.05727 0.05775 0.05906 Eigenvalues --- 0.05932 0.06065 0.06187 0.06627 0.06896 Eigenvalues --- 0.07043 0.07594 0.07612 0.07976 0.08013 Eigenvalues --- 0.08409 0.08710 0.09572 0.09735 0.10898 Eigenvalues --- 0.11128 0.11554 0.12303 0.12946 0.13488 Eigenvalues --- 0.13585 0.13655 0.13760 0.14220 0.14962 Eigenvalues --- 0.15767 0.15832 0.15888 0.15981 0.15991 Eigenvalues --- 0.15994 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16014 0.16027 0.16305 Eigenvalues --- 0.16376 0.16834 0.17174 0.17238 0.17968 Eigenvalues --- 0.18376 0.18687 0.19071 0.19461 0.20007 Eigenvalues --- 0.20379 0.21355 0.21476 0.21933 0.22049 Eigenvalues --- 0.22061 0.22208 0.22343 0.23272 0.23739 Eigenvalues --- 0.24406 0.24539 0.24776 0.24832 0.24992 Eigenvalues --- 0.25037 0.25208 0.25484 0.25535 0.26235 Eigenvalues --- 0.26258 0.27183 0.27298 0.27545 0.28082 Eigenvalues --- 0.28685 0.29464 0.33667 0.33858 0.34044 Eigenvalues --- 0.34069 0.34124 0.34134 0.34207 0.34231 Eigenvalues --- 0.34254 0.34312 0.34464 0.34516 0.34543 Eigenvalues --- 0.34600 0.34648 0.34724 0.38070 0.38488 Eigenvalues --- 0.38761 0.39119 0.39303 0.41435 0.41518 Eigenvalues --- 0.41623 0.41726 0.41768 0.42210 0.44589 Eigenvalues --- 0.48396 0.48846 0.49308 0.50495 0.51099 Eigenvalues --- 0.51302 0.51403 0.51429 0.51508 0.52666 Eigenvalues --- 0.55195 0.56354 0.58011 0.60765 0.61183 Eigenvalues --- 0.62641 0.63905 0.66055 0.70646 0.76692 Eigenvalues --- 0.79143 0.92111 0.93289 0.93787 0.94280 Eigenvalues --- 0.95852 0.96441 0.98632 0.99301 0.99637 Eigenvalues --- 1.01053 18.290071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.961 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.19805272 RMS(Int)= 0.00572781 Iteration 2 RMS(Cart)= 0.16564069 RMS(Int)= 0.00209012 Iteration 3 RMS(Cart)= 0.00598149 RMS(Int)= 0.00005180 Iteration 4 RMS(Cart)= 0.00000539 RMS(Int)= 0.00005173 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86249 -0.00087 0.00000 0.00089 0.00089 2.86338 R2 2.05462 0.00525 0.00000 0.00478 0.00478 2.05941 R3 2.07087 -0.00149 0.00000 -0.00204 -0.00204 2.06883 R4 2.06877 -0.00134 0.00000 0.00038 0.00038 2.06915 R5 2.55226 -0.00066 0.00000 -0.00047 -0.00047 2.55179 R6 2.74405 0.00161 0.00000 0.00063 0.00063 2.74468 R7 2.04138 0.00088 0.00000 0.00013 0.00013 2.04151 R8 2.61848 -0.00049 0.00000 0.00109 0.00109 2.61958 R9 2.04683 0.00060 0.00000 -0.00027 -0.00027 2.04655 R10 2.87167 -0.00092 0.00000 -0.00090 -0.00090 2.87077 R11 2.68858 -0.00179 0.00000 -0.00041 -0.00041 2.68816 R12 2.07980 0.00036 0.00000 0.00006 0.00006 2.07986 R13 2.07511 0.00036 0.00000 0.00021 0.00021 2.07532 R14 2.87148 -0.00012 0.00000 -0.00044 -0.00044 2.87104 R15 2.73423 -0.00284 0.00000 -0.00246 -0.00246 2.73177 R16 2.07283 0.00024 0.00000 -0.00009 -0.00009 2.07274 R17 2.06784 0.00009 0.00000 -0.00001 -0.00001 2.06783 R18 2.67223 -0.00154 0.00000 -0.00143 -0.00143 2.67080 R19 2.30561 -0.00035 0.00000 -0.00007 -0.00007 2.30555 R20 2.61149 0.00150 0.00000 0.00061 0.00061 2.61210 R21 2.65951 -0.00069 0.00000 -0.00140 -0.00140 2.65811 R22 2.30461 -0.00037 0.00000 -0.00032 -0.00032 2.30429 R23 2.89526 -0.17950 0.00000 -0.00673 -0.00672 2.88854 R24 2.70433 0.00602 0.00000 0.00000 -0.00001 2.70432 R25 2.08227 0.00029 0.00000 0.00003 0.00003 2.08230 R26 2.94385 -0.00025 0.00000 0.00019 0.00019 2.94404 R27 2.71662 0.00251 0.00000 0.00108 0.00108 2.71770 R28 2.07379 0.00026 0.00000 0.00031 0.00031 2.07410 R29 2.90681 0.01392 0.00000 0.00024 0.00025 2.90705 R30 2.92874 0.44454 0.00000 0.01552 0.01551 2.94425 R31 2.73120 -0.03128 0.00000 -0.00231 -0.00231 2.72889 R32 2.06932 -0.00077 0.00000 -0.00054 -0.00054 2.06878 R33 2.89783 -0.06214 0.00000 -0.00347 -0.00348 2.89435 R34 2.69343 -0.00142 0.00000 -0.00074 -0.00074 2.69269 R35 2.07823 0.00024 0.00000 0.00008 0.00008 2.07830 R36 2.90543 -0.00086 0.00000 -0.00160 -0.00160 2.90383 R37 2.67705 0.00042 0.00000 -0.00052 -0.00052 2.67653 R38 2.07656 -0.00034 0.00000 0.00003 0.00003 2.07659 R39 2.69577 0.00063 0.00000 -0.00012 -0.00012 2.69565 R40 2.08207 0.00042 0.00000 0.00066 0.00066 2.08274 R41 2.90784 -0.00051 0.00000 -0.00128 -0.00128 2.90655 R42 2.67359 -0.00208 0.00000 -0.00134 -0.00134 2.67225 R43 2.06490 0.00057 0.00000 0.00026 0.00026 2.06517 R44 2.76109 0.00077 0.00000 -0.00055 -0.00055 2.76054 R45 2.66439 0.00083 0.00000 0.00040 0.00040 2.66480 R46 2.07397 -0.00019 0.00000 -0.00064 -0.00064 2.07333 R47 2.66117 0.04330 0.00000 0.00344 0.00344 2.66461 R48 2.68718 0.31763 0.00000 0.00755 0.00755 2.69473 R49 2.07852 0.00026 0.00000 0.00001 0.00001 2.07853 R50 2.59720 -0.16319 0.00000 -0.00896 -0.00896 2.58824 R51 2.32607 -0.09141 0.00000 -0.00378 -0.00378 2.32230 R52 1.91414 0.00092 0.00000 0.00012 0.00012 1.91426 R53 1.90777 0.00214 0.00000 0.00093 0.00093 1.90870 R54 1.83151 -0.00046 0.00000 -0.00033 -0.00033 1.83118 R55 1.83282 0.00001 0.00000 0.00003 0.00003 1.83285 R56 1.83185 -0.00048 0.00000 -0.00032 -0.00032 1.83152 R57 1.82883 -0.00001 0.00000 -0.00023 -0.00023 1.82861 R58 1.82932 -0.00007 0.00000 -0.00013 -0.00013 1.82919 R59 3.03035 -0.26614 0.00000 -0.01521 -0.01521 3.01515 R60 1.84533 -0.03891 0.00000 -0.00068 -0.00068 1.84465 R61 3.05108 -0.00409 0.00000 -0.00303 -0.00303 3.04805 R62 1.83539 -0.00047 0.00000 -0.00105 -0.00105 1.83434 R63 2.79144 0.01180 0.00000 0.00264 0.00264 2.79408 R64 2.78926 -0.00183 0.00000 -0.00111 -0.00111 2.78815 R65 3.03953 0.00390 0.00000 -0.00267 -0.00267 3.03687 R66 3.04371 0.35682 0.00000 0.00610 0.00610 3.04981 R67 3.11051 -0.14253 0.00000 -0.00567 -0.00567 3.10483 R68 3.10475 0.15772 0.00000 -0.00014 -0.00014 3.10461 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0.00018 2.96261 D139 -2.58210 -0.00010 0.00000 -0.00021 -0.00021 -2.58231 D140 1.72300 -0.00063 0.00000 -0.00069 -0.00069 1.72231 D141 -0.43745 -0.00017 0.00000 -0.00038 -0.00039 -0.43784 D142 2.27018 0.00104 0.00000 0.00134 0.00135 2.27152 D143 -1.07849 0.00223 0.00000 0.00253 0.00253 -1.07596 D144 -1.93625 0.00115 0.00000 0.00071 0.00071 -1.93554 D145 0.99826 0.00234 0.00000 0.00190 0.00189 1.00016 D146 0.17433 0.00058 0.00000 0.00060 0.00060 0.17494 D147 3.10885 0.00177 0.00000 0.00179 0.00179 3.11064 D148 -0.55028 0.00088 0.00000 0.00012 0.00012 -0.55016 D149 -2.73810 0.00073 0.00000 0.00076 0.00076 -2.73734 D150 1.49149 0.00068 0.00000 0.00045 0.00045 1.49194 D151 -1.06634 0.16684 0.00000 0.00998 0.00994 -1.05640 D152 -3.06277 -0.88090 0.00000 -0.04745 -0.04733 -3.11010 D153 1.14286 -0.10479 0.00000 -0.00780 -0.00780 1.13506 D154 2.76043 0.27854 0.00000 0.00903 0.00899 2.76942 D155 -1.45897 0.44885 0.00000 0.02185 0.02154 -1.43743 D156 0.62335 -0.05588 0.00000 -0.00160 -0.00125 0.62210 D157 2.93784 0.02877 0.00000 0.01352 0.01351 2.95135 D158 -0.41150 0.17887 0.00000 0.02103 0.02104 -0.39046 D159 -0.04794 0.14053 0.00000 0.01462 0.01461 -0.03333 D160 2.88591 0.29063 0.00000 0.02213 0.02214 2.90804 D161 0.41283 -0.01405 0.00000 -0.00265 -0.00266 0.41017 D162 -1.86864 0.02264 0.00000 -0.00241 -0.00234 -1.87097 D163 2.57671 0.15733 0.00000 0.00864 0.00858 2.58529 D164 -0.32637 -0.00838 0.00000 -0.00172 -0.00177 -0.32814 D165 -2.64512 0.67450 0.00000 0.03619 0.03618 -2.60894 D166 1.89548 -0.66413 0.00000 -0.03461 -0.03456 1.86092 D167 -3.11345 0.07859 0.00000 0.00627 0.00623 -3.10721 D168 0.85380 -0.00950 0.00000 0.00260 0.00260 0.85639 D169 -1.29895 -0.07134 0.00000 -0.00894 -0.00890 -1.30785 D170 1.82331 -0.27471 0.00000 -0.01494 -0.01479 1.80852 D171 -0.44010 0.16997 0.00000 0.00681 0.00654 -0.43355 D172 -2.65752 -0.39104 0.00000 -0.01707 -0.01695 -2.67447 D173 -1.57312 -0.42559 0.00000 -0.03207 -0.03205 -1.60517 D174 0.65411 -0.18670 0.00000 -0.02050 -0.02050 0.63360 D175 2.82907 -0.19196 0.00000 -0.01281 -0.01283 2.81625 D176 2.68206 0.12867 0.00000 0.00262 0.00227 2.68433 D177 -1.40161 -0.28803 0.00000 -0.01805 -0.01801 -1.41963 D178 0.85639 0.14517 0.00000 -0.00474 -0.00443 0.85196 Item Value Threshold Converged? Maximum Force 1.803892 0.002500 NO RMS Force 0.193656 0.001667 NO Maximum Displacement 1.525788 0.010000 NO RMS Displacement 0.361054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352430 3.860285 -0.048786 2 6 0 -7.784616 2.072580 0.656460 3 6 0 -7.251386 0.835168 0.745442 4 6 0 7.582810 -1.371838 -0.261155 5 6 0 -2.216342 -1.655374 0.043977 6 6 0 -7.212877 3.039202 -0.264564 7 6 0 -5.527394 1.268310 -0.899644 8 6 0 6.503051 -0.353894 -0.586295 9 6 0 -3.578664 -1.974826 0.635813 10 6 0 4.306724 1.450842 0.119647 11 6 0 6.815418 1.052950 -0.076705 12 6 0 -4.455197 -2.893505 -0.266866 13 6 0 5.649235 1.990965 -0.402313 14 6 0 -5.421340 -1.871547 -0.886087 15 6 0 -5.602265 -0.911175 0.301619 16 6 0 4.144648 -0.042664 -0.293435 17 6 0 2.236787 2.776036 0.532810 18 7 0 -6.100375 2.524369 -0.967965 19 7 0 3.222258 2.309095 -0.295878 20 7 0 -6.184006 0.389938 -0.018804 21 8 0 7.304035 -2.558423 -0.994537 22 8 0 8.009949 1.526797 -0.692274 23 8 0 -5.203344 -3.826086 0.492503 24 8 0 5.882328 3.272795 0.178559 25 8 0 -6.631604 -2.451455 -1.331767 26 8 0 0.539684 0.307652 1.964003 27 8 0 2.989756 -3.107978 0.902584 28 8 0 -7.587512 4.184589 -0.454931 29 8 0 -4.507406 0.982186 -1.503504 30 8 0 2.179628 2.464400 1.720171 31 8 0 0.105603 0.313200 -0.654618 32 8 0 2.313321 -2.264629 -1.473205 33 8 0 5.292924 -0.789440 0.041278 34 8 0 -4.308864 -0.752902 0.840678 35 8 0 -1.462190 -0.918041 1.032575 36 8 0 3.097782 -0.630919 0.475640 37 8 0 0.877704 -1.791383 0.700779 38 15 0 0.006623 -0.399762 0.636909 39 15 0 2.339482 -1.963140 -0.029149 40 1 0 0.311026 3.578515 0.105254 41 1 0 1.569306 4.798556 0.471935 42 1 0 1.505043 4.012936 -1.122245 43 1 0 -8.620664 2.371155 1.272064 44 1 0 -7.650826 0.106570 1.440033 45 1 0 7.571619 -1.552074 0.824545 46 1 0 8.555071 -0.942018 -0.536901 47 1 0 -1.683865 -2.586000 -0.187271 48 1 0 -2.320303 -1.049794 -0.861478 49 1 0 6.375849 -0.328890 -1.680549 50 1 0 -3.444325 -2.466259 1.607975 51 1 0 4.302972 1.466916 1.214272 52 1 0 6.932656 1.010928 1.016010 53 1 0 -3.864199 -3.396554 -1.044819 54 1 0 5.591398 2.076288 -1.499618 55 1 0 -4.897684 -1.345075 -1.687903 56 1 0 -6.283175 -1.379680 1.023162 57 1 0 3.906672 -0.160266 -1.360833 58 1 0 -5.631322 3.168411 -1.593527 59 1 0 3.081329 2.440674 -1.287345 60 1 0 7.973363 -3.215698 -0.751663 61 1 0 8.293791 2.303664 -0.185694 62 1 0 -4.615573 -4.560713 0.725305 63 1 0 6.267383 3.840265 -0.504134 64 1 0 -6.930240 -1.946237 -2.101528 65 1 0 0.556097 1.280173 1.881591 66 1 0 3.011379 -3.958087 0.434519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1650909 0.0340285 0.0295813 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5363.2761924882 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.95449892 A.U. after 16 cycles Convg = 0.3473D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022379040 RMS 0.003059490 Step number 11 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.63D-01 RLast= 2.03D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00231 0.00264 0.00299 0.00439 0.00521 Eigenvalues --- 0.00835 0.01172 0.01297 0.01338 0.01344 Eigenvalues --- 0.01351 0.01364 0.01446 0.01478 0.01736 Eigenvalues --- 0.02091 0.02215 0.02257 0.02445 0.02485 Eigenvalues --- 0.02558 0.02622 0.02670 0.02680 0.02736 Eigenvalues --- 0.02759 0.02803 0.02875 0.02991 0.03101 Eigenvalues --- 0.03297 0.03479 0.03769 0.04008 0.04169 Eigenvalues --- 0.04283 0.04283 0.04692 0.04806 0.05085 Eigenvalues --- 0.05104 0.05216 0.05307 0.05319 0.05360 Eigenvalues --- 0.05398 0.05424 0.05458 0.05463 0.05581 Eigenvalues --- 0.05606 0.05652 0.05670 0.05771 0.05910 Eigenvalues --- 0.05932 0.06066 0.06107 0.06624 0.06898 Eigenvalues --- 0.07060 0.07582 0.07612 0.07968 0.08005 Eigenvalues --- 0.08411 0.08676 0.09600 0.09793 0.10892 Eigenvalues --- 0.11112 0.11551 0.12311 0.12953 0.13496 Eigenvalues --- 0.13583 0.13746 0.13903 0.14459 0.14829 Eigenvalues --- 0.15765 0.15835 0.15861 0.15981 0.15990 Eigenvalues --- 0.15995 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16014 0.16022 0.16300 Eigenvalues --- 0.16382 0.16884 0.17189 0.17217 0.17949 Eigenvalues --- 0.18385 0.18659 0.19103 0.19475 0.19953 Eigenvalues --- 0.20361 0.21413 0.21516 0.21906 0.22048 Eigenvalues --- 0.22057 0.22304 0.22348 0.23252 0.23725 Eigenvalues --- 0.24405 0.24538 0.24782 0.24841 0.24991 Eigenvalues --- 0.25034 0.25224 0.25485 0.25549 0.26238 Eigenvalues --- 0.26256 0.27182 0.27292 0.27546 0.28082 Eigenvalues --- 0.28684 0.29421 0.33667 0.33858 0.34044 Eigenvalues --- 0.34069 0.34124 0.34134 0.34207 0.34231 Eigenvalues --- 0.34254 0.34312 0.34464 0.34516 0.34543 Eigenvalues --- 0.34600 0.34647 0.34724 0.38079 0.38489 Eigenvalues --- 0.38761 0.39130 0.39303 0.41435 0.41518 Eigenvalues --- 0.41623 0.41726 0.41768 0.42210 0.44589 Eigenvalues --- 0.48396 0.48846 0.49307 0.50496 0.51099 Eigenvalues --- 0.51302 0.51403 0.51429 0.51508 0.52667 Eigenvalues --- 0.55193 0.56354 0.58012 0.60765 0.61182 Eigenvalues --- 0.62642 0.63904 0.66055 0.70644 0.76692 Eigenvalues --- 0.79140 0.92125 0.93289 0.93787 0.94279 Eigenvalues --- 0.95852 0.96441 0.98634 0.99301 0.99636 Eigenvalues --- 1.01052 19.065771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.99968 0.00032 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.23982693 RMS(Int)= 0.00703759 Iteration 2 RMS(Cart)= 0.02866569 RMS(Int)= 0.00015083 Iteration 3 RMS(Cart)= 0.00032914 RMS(Int)= 0.00012519 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012519 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86338 0.00241 -0.00000 0.00402 0.00402 2.86739 R2 2.05941 0.00262 -0.00000 0.00028 0.00027 2.05968 R3 2.06883 -0.00095 0.00000 0.00018 0.00018 2.06901 R4 2.06915 -0.00025 -0.00000 -0.00037 -0.00037 2.06878 R5 2.55179 -0.00085 0.00000 -0.00088 -0.00093 2.55085 R6 2.74468 0.00169 -0.00000 0.00362 0.00356 2.74824 R7 2.04151 0.00085 -0.00000 0.00250 0.00250 2.04400 R8 2.61958 -0.00107 -0.00000 -0.00053 -0.00052 2.61905 R9 2.04655 0.00082 0.00000 0.00255 0.00255 2.04910 R10 2.87077 -0.00054 0.00000 -0.00086 -0.00086 2.86991 R11 2.68816 -0.00123 0.00000 -0.00133 -0.00133 2.68683 R12 2.07986 0.00036 -0.00000 0.00057 0.00057 2.08043 R13 2.07532 0.00024 -0.00000 0.00040 0.00040 2.07572 R14 2.87104 -0.00010 0.00000 -0.00103 -0.00103 2.87001 R15 2.73177 -0.00108 0.00000 0.00253 0.00253 2.73430 R16 2.07274 0.00001 0.00000 -0.00005 -0.00005 2.07269 R17 2.06783 -0.00023 0.00000 -0.00014 -0.00014 2.06770 R18 2.67080 -0.00091 0.00000 0.00234 0.00234 2.67314 R19 2.30555 -0.00075 0.00000 -0.00114 -0.00114 2.30441 R20 2.61210 0.00083 -0.00000 0.00135 0.00140 2.61350 R21 2.65811 0.00062 0.00000 0.00184 0.00189 2.66001 R22 2.30429 0.00011 0.00000 -0.00016 -0.00016 2.30413 R23 2.88854 0.00257 0.00000 -0.00526 -0.00511 2.88343 R24 2.70432 -0.00129 0.00000 -0.00390 -0.00388 2.70045 R25 2.08230 0.00027 -0.00000 0.00040 0.00040 2.08270 R26 2.94404 0.00002 -0.00000 -0.00031 -0.00031 2.94373 R27 2.71770 0.00135 -0.00000 -0.00062 -0.00059 2.71711 R28 2.07410 0.00022 -0.00000 0.00030 0.00030 2.07440 R29 2.90705 -0.00016 -0.00000 0.00446 0.00442 2.91148 R30 2.94425 -0.00932 -0.00000 0.00141 0.00126 2.94551 R31 2.72889 0.00527 0.00000 0.00474 0.00474 2.73363 R32 2.06878 -0.00019 0.00000 -0.00042 -0.00042 2.06836 R33 2.89435 0.00039 0.00000 -0.00404 -0.00399 2.89036 R34 2.69269 -0.00057 0.00000 0.00007 0.00007 2.69275 R35 2.07830 0.00031 -0.00000 0.00046 0.00046 2.07877 R36 2.90383 -0.00038 0.00000 0.00317 0.00315 2.90698 R37 2.67653 0.00028 0.00000 -0.00045 -0.00045 2.67608 R38 2.07659 -0.00028 -0.00000 -0.00016 -0.00016 2.07643 R39 2.69565 0.00049 0.00000 -0.00022 -0.00022 2.69543 R40 2.08274 0.00017 -0.00000 0.00016 0.00016 2.08290 R41 2.90655 -0.00007 0.00000 0.00194 0.00190 2.90846 R42 2.67225 -0.00203 0.00000 -0.00207 -0.00207 2.67018 R43 2.06517 0.00039 -0.00000 0.00004 0.00004 2.06520 R44 2.76054 0.00033 0.00000 0.00047 0.00047 2.76101 R45 2.66480 0.00139 -0.00000 0.00106 0.00108 2.66587 R46 2.07333 0.00008 0.00000 0.00079 0.00079 2.07412 R47 2.66461 -0.00186 -0.00000 -0.00172 -0.00175 2.66286 R48 2.69473 -0.00548 -0.00000 0.00209 0.00209 2.69682 R49 2.07853 0.00012 -0.00000 0.00050 0.00050 2.07903 R50 2.58824 -0.00098 0.00000 0.00226 0.00226 2.59050 R51 2.32230 0.00148 0.00000 -0.00031 -0.00031 2.32199 R52 1.91426 0.00099 -0.00000 0.00211 0.00211 1.91636 R53 1.90870 0.00166 -0.00000 0.00196 0.00196 1.91066 R54 1.83118 -0.00029 0.00000 -0.00032 -0.00032 1.83087 R55 1.83285 -0.00007 -0.00000 -0.00027 -0.00027 1.83258 R56 1.83152 -0.00027 0.00000 -0.00029 -0.00029 1.83123 R57 1.82861 -0.00001 0.00000 -0.00018 -0.00018 1.82843 R58 1.82919 0.00003 0.00000 -0.00007 -0.00007 1.82912 R59 3.01515 -0.00372 0.00000 0.00427 0.00428 3.01942 R60 1.84465 0.00300 0.00000 0.00231 0.00231 1.84696 R61 3.04805 -0.00312 0.00000 0.00237 0.00237 3.05042 R62 1.83434 0.00035 0.00000 0.00229 0.00229 1.83662 R63 2.79408 0.00089 -0.00000 -0.00088 -0.00088 2.79321 R64 2.78815 -0.00096 0.00000 0.00005 0.00005 2.78820 R65 3.03687 -0.00355 0.00000 0.00197 0.00197 3.03884 R66 3.04981 -0.00678 -0.00000 0.00244 0.00244 3.05225 R67 3.10483 0.00036 0.00000 0.00206 0.00206 3.10690 R68 3.10461 -0.00761 0.00000 0.00157 0.00157 3.10618 A1 1.89490 0.00373 -0.00000 0.00453 0.00452 1.89943 A2 1.89134 -0.00154 0.00000 -0.00284 -0.00284 1.88850 A3 1.97655 0.00039 -0.00000 0.00138 0.00137 1.97792 A4 1.92161 -0.00298 0.00000 -0.00769 -0.00769 1.91393 A5 1.88369 -0.00043 -0.00000 0.00299 0.00297 1.88666 A6 1.89570 0.00069 -0.00000 0.00127 0.00127 1.89697 A7 2.09002 0.00102 -0.00000 0.00218 0.00213 2.09215 A8 2.11918 -0.00024 0.00000 0.00021 0.00023 2.11941 A9 2.07379 -0.00077 0.00000 -0.00226 -0.00225 2.07154 A10 2.16766 -0.00121 0.00000 -0.00218 -0.00217 2.16549 A11 2.10961 0.00216 -0.00000 0.00621 0.00620 2.11581 A12 2.00591 -0.00095 0.00000 -0.00404 -0.00405 2.00186 A13 1.88526 -0.00006 0.00000 -0.00000 -0.00000 1.88526 A14 1.88981 0.00033 0.00000 0.00045 0.00045 1.89026 A15 1.88942 -0.00054 0.00000 -0.00216 -0.00216 1.88725 A16 1.94978 -0.00002 -0.00000 0.00099 0.00099 1.95077 A17 1.95036 0.00033 -0.00000 0.00135 0.00135 1.95172 A18 1.89735 -0.00006 -0.00000 -0.00075 -0.00075 1.89660 A19 1.88456 -0.00064 0.00000 -0.00128 -0.00128 1.88328 A20 1.91669 0.00001 -0.00000 0.00129 0.00129 1.91798 A21 1.93212 0.00086 -0.00000 0.00122 0.00122 1.93333 A22 1.90041 0.00007 -0.00000 -0.00121 -0.00121 1.89921 A23 1.91046 -0.00005 -0.00000 -0.00003 -0.00002 1.91043 A24 1.91901 -0.00026 0.00000 -0.00006 -0.00006 1.91895 A25 1.96387 -0.00027 0.00000 -0.00169 -0.00170 1.96217 A26 2.21789 0.00003 -0.00000 0.00121 0.00120 2.21909 A27 2.10138 0.00025 -0.00000 0.00055 0.00054 2.10192 A28 1.98766 -0.00018 -0.00000 -0.00162 -0.00187 1.98579 A29 2.13588 0.00124 -0.00000 0.00498 0.00445 2.14033 A30 2.15803 -0.00079 0.00000 -0.00046 -0.00098 2.15704 A31 1.98245 0.00025 0.00000 -0.00208 -0.00192 1.98052 A32 1.87888 0.00021 0.00000 0.00081 0.00092 1.87981 A33 1.88577 0.00003 -0.00000 0.00367 0.00357 1.88935 A34 1.88254 -0.00073 -0.00000 -0.01439 -0.01480 1.86774 A35 1.91110 -0.00011 0.00000 0.00659 0.00664 1.91774 A36 1.92280 0.00038 0.00000 0.00559 0.00569 1.92849 A37 1.98535 0.00026 -0.00000 -0.00032 -0.00028 1.98507 A38 1.90935 0.00086 -0.00000 -0.00119 -0.00118 1.90817 A39 1.90650 -0.00040 0.00000 0.00121 0.00119 1.90769 A40 1.87328 -0.00145 0.00000 -0.00116 -0.00123 1.87206 A41 1.89446 0.00049 -0.00000 -0.00098 -0.00098 1.89349 A42 1.89273 0.00023 -0.00000 0.00258 0.00260 1.89533 A43 1.91494 0.00039 0.00000 0.00853 0.00740 1.92233 A44 1.92738 0.00047 0.00000 -0.03002 -0.02980 1.89758 A45 1.91463 -0.00062 0.00000 0.00644 0.00665 1.92127 A46 1.99907 -0.00558 -0.00000 -0.00979 -0.00958 1.98949 A47 1.85336 0.00163 -0.00000 0.01201 0.01207 1.86543 A48 1.85086 0.00398 -0.00000 0.01558 0.01552 1.86638 A49 1.91474 -0.00152 0.00000 -0.00774 -0.00812 1.90662 A50 1.91066 -0.00016 0.00000 -0.00064 -0.00045 1.91022 A51 1.89426 0.00102 -0.00000 0.00272 0.00274 1.89700 A52 1.92069 0.00036 -0.00000 0.00075 0.00086 1.92155 A53 1.89208 0.00047 0.00000 0.00197 0.00206 1.89414 A54 1.93111 -0.00019 0.00000 0.00288 0.00280 1.93391 A55 1.76711 0.00174 -0.00000 0.00826 0.00817 1.77529 A56 1.95499 -0.00057 0.00000 -0.00256 -0.00255 1.95244 A57 1.95794 -0.00058 0.00000 -0.00202 -0.00198 1.95596 A58 1.89847 -0.00152 0.00000 -0.00290 -0.00288 1.89559 A59 1.93619 0.00028 -0.00000 -0.00001 0.00002 1.93621 A60 1.94145 0.00068 -0.00000 -0.00018 -0.00020 1.94124 A61 1.95769 -0.00059 -0.00000 0.01389 0.01343 1.97112 A62 1.89646 -0.00031 0.00000 -0.00034 -0.00016 1.89630 A63 1.89568 0.00099 -0.00000 -0.00299 -0.00292 1.89276 A64 1.91702 0.00194 0.00000 0.00045 0.00061 1.91763 A65 1.87447 -0.00180 -0.00000 -0.00832 -0.00826 1.86621 A66 1.92243 -0.00026 -0.00000 -0.00295 -0.00304 1.91939 A67 1.74980 -0.00004 -0.00000 0.00530 0.00511 1.75491 A68 1.97401 0.00066 -0.00000 -0.00145 -0.00140 1.97261 A69 1.89102 -0.00060 0.00000 0.00013 0.00020 1.89122 A70 1.98096 0.00010 -0.00000 -0.00196 -0.00187 1.97909 A71 1.89877 -0.00055 0.00000 -0.00225 -0.00224 1.89653 A72 1.95673 0.00032 -0.00000 0.00063 0.00058 1.95731 A73 2.01928 0.00031 -0.00000 0.00039 0.00048 2.01976 A74 1.83110 0.00008 -0.00000 0.00638 0.00625 1.83735 A75 1.89042 0.00001 0.00000 -0.00206 -0.00207 1.88835 A76 1.92745 -0.00023 0.00000 -0.00696 -0.00693 1.92052 A77 1.85192 0.00044 -0.00000 0.00093 0.00090 1.85283 A78 1.94524 -0.00068 -0.00000 0.00140 0.00144 1.94669 A79 1.93909 0.00315 0.00000 0.01945 0.01872 1.95781 A80 1.90585 -0.00434 -0.00001 0.00084 0.00131 1.90715 A81 1.96307 -0.00536 0.00000 -0.01007 -0.01010 1.95298 A82 1.82486 0.00125 0.00000 -0.02506 -0.02484 1.80003 A83 1.92829 0.00139 0.00000 0.00197 0.00229 1.93058 A84 1.89699 0.00437 0.00000 0.01184 0.01174 1.90873 A85 2.01713 -0.00423 -0.00000 -0.00615 -0.00634 2.01078 A86 2.12371 -0.00209 -0.00000 0.00123 0.00103 2.12474 A87 2.13128 0.00707 0.00000 0.00996 0.00978 2.14106 A88 2.25584 -0.00048 0.00000 0.00037 0.00049 2.25633 A89 2.02666 0.00024 -0.00000 -0.00018 -0.00024 2.02642 A90 2.00019 0.00024 0.00000 -0.00004 -0.00011 2.00008 A91 2.17592 0.00951 0.00000 0.00948 0.00939 2.18531 A92 2.05405 -0.00542 0.00000 -0.00305 -0.00314 2.05091 A93 2.03657 -0.00407 -0.00000 -0.00228 -0.00237 2.03419 A94 2.09915 0.00108 -0.00000 0.00267 0.00278 2.10193 A95 2.06210 0.00509 -0.00000 0.00776 0.00768 2.06978 A96 2.10325 -0.00598 0.00000 -0.00834 -0.00843 2.09483 A97 1.87676 0.00037 -0.00000 0.00126 0.00126 1.87802 A98 1.86091 -0.00082 0.00000 -0.00093 -0.00093 1.85998 A99 1.88338 0.00089 -0.00000 0.00203 0.00203 1.88542 A100 1.88042 0.00092 0.00000 0.00244 0.00244 1.88287 A101 1.87616 0.00043 -0.00000 0.00146 0.00146 1.87762 A102 1.95748 0.01099 0.00000 0.01762 0.01762 1.97510 A103 1.93055 -0.00241 0.00000 -0.00601 -0.00601 1.92454 A104 2.00792 -0.00025 -0.00000 0.01003 0.00943 2.01736 A105 1.89218 0.00074 0.00000 0.00723 0.00712 1.89931 A106 2.06342 0.00028 -0.00000 -0.00022 -0.00022 2.06320 A107 2.11388 -0.00610 0.00001 -0.01109 -0.01108 2.10280 A108 2.14481 0.00222 -0.00001 0.01301 0.01300 2.15781 A109 2.08332 0.00027 -0.00000 0.00289 0.00290 2.08622 A110 1.81683 -0.00349 0.00000 -0.00771 -0.00772 1.80911 A111 1.73764 -0.00719 0.00000 -0.00701 -0.00703 1.73061 A112 2.01724 0.00403 -0.00000 0.00631 0.00631 2.02355 A113 1.98984 0.00500 -0.00000 0.00524 0.00524 1.99508 A114 1.77403 -0.00038 0.00000 -0.00261 -0.00264 1.77139 A115 2.01251 0.00014 -0.00000 0.00252 0.00254 2.01504 A116 1.78830 0.01438 0.00000 0.00877 0.00876 1.79706 A117 1.74799 -0.00195 0.00000 -0.01016 -0.01014 1.73785 A118 2.07503 -0.00823 0.00000 -0.00719 -0.00718 2.06785 A119 2.02688 0.00742 0.00000 0.01084 0.01084 2.03772 A120 1.76481 -0.01123 -0.00001 -0.00613 -0.00612 1.75868 D1 2.26564 -0.00133 -0.00000 -0.00925 -0.00921 2.25643 D2 -1.03213 0.00452 -0.00000 0.02690 0.02687 -1.00526 D3 -1.93060 -0.00365 0.00000 -0.01752 -0.01749 -1.94809 D4 1.05482 0.00220 0.00000 0.01863 0.01859 1.07341 D5 0.17386 -0.00360 0.00000 -0.01701 -0.01698 0.15687 D6 -3.12391 0.00225 0.00000 0.01914 0.01910 -3.10481 D7 -0.02625 0.00020 -0.00000 0.00352 0.00354 -0.02271 D8 3.12033 0.00050 -0.00000 0.00633 0.00636 3.12669 D9 3.13683 -0.00030 0.00000 -0.00349 -0.00349 3.13334 D10 0.00023 0.00000 -0.00000 -0.00068 -0.00068 -0.00045 D11 -0.01484 0.00013 -0.00000 0.00008 0.00008 -0.01476 D12 3.13752 -0.00049 0.00000 -0.00758 -0.00760 3.12992 D13 3.10583 0.00062 -0.00000 0.00694 0.00695 3.11277 D14 -0.02500 0.00000 -0.00000 -0.00072 -0.00073 -0.02573 D15 0.07134 0.00020 -0.00000 0.00122 0.00120 0.07254 D16 3.00754 0.00051 -0.00000 0.01160 0.01163 3.01917 D17 -3.07498 -0.00007 0.00000 -0.00141 -0.00142 -3.07640 D18 -0.13878 0.00023 0.00000 0.00897 0.00901 -0.12977 D19 -2.95193 -0.00017 -0.00000 -0.00341 -0.00354 -2.95547 D20 1.24819 0.00045 0.00000 0.01530 0.01545 1.26364 D21 -0.82808 -0.00013 0.00000 0.00624 0.00623 -0.82185 D22 1.21693 -0.00030 -0.00000 -0.00486 -0.00499 1.21194 D23 -0.86613 0.00032 0.00000 0.01385 0.01400 -0.85213 D24 -2.94240 -0.00026 -0.00000 0.00479 0.00478 -2.93762 D25 -0.83714 -0.00012 -0.00000 -0.00303 -0.00317 -0.84030 D26 -2.92020 0.00050 0.00000 0.01568 0.01582 -2.90437 D27 1.28672 -0.00008 -0.00000 0.00661 0.00660 1.29332 D28 -3.09782 -0.00027 -0.00000 -0.00168 -0.00168 -3.09950 D29 -1.02121 0.00008 0.00000 -0.00054 -0.00054 -1.02175 D30 1.10889 0.00023 -0.00000 0.00018 0.00018 1.10907 D31 -3.04114 -0.00026 -0.00000 0.01665 0.01663 -3.02451 D32 1.14765 0.00080 -0.00000 0.01920 0.01922 1.16687 D33 -0.92166 0.00025 -0.00000 0.01606 0.01606 -0.90561 D34 -0.97123 -0.00055 0.00000 0.01518 0.01516 -0.95607 D35 -3.06562 0.00051 -0.00000 0.01772 0.01775 -3.04787 D36 1.14825 -0.00004 0.00000 0.01458 0.01458 1.16283 D37 1.15102 -0.00031 -0.00000 0.01676 0.01674 1.16777 D38 -0.94337 0.00075 -0.00000 0.01931 0.01933 -0.92403 D39 -3.01268 0.00020 -0.00000 0.01617 0.01616 -2.99652 D40 -3.09877 -0.00070 0.00000 -0.00180 -0.00180 -3.10057 D41 1.10414 -0.00038 0.00000 -0.00193 -0.00193 1.10221 D42 -0.99414 -0.00007 0.00000 -0.00111 -0.00111 -0.99525 D43 0.01331 -0.00095 0.00000 -0.00936 -0.00939 0.00392 D44 -3.09206 -0.00126 0.00000 -0.01494 -0.01498 -3.10704 D45 -3.13824 -0.00038 0.00000 -0.00227 -0.00228 -3.14052 D46 0.03958 -0.00069 0.00000 -0.00785 -0.00787 0.03171 D47 0.02723 0.00127 -0.00000 0.01360 0.01361 0.04084 D48 3.13305 0.00158 -0.00000 0.01911 0.01912 -3.13101 D49 -3.05528 -0.00370 0.00000 -0.03901 -0.03908 -3.09436 D50 0.05054 -0.00339 0.00000 -0.03350 -0.03357 0.01697 D51 -0.06712 -0.00089 0.00000 -0.00887 -0.00885 -0.07597 D52 -2.99844 -0.00254 0.00000 -0.02143 -0.02136 -3.01981 D53 3.01454 0.00423 -0.00000 0.04472 0.04462 3.05916 D54 0.08321 0.00258 -0.00000 0.03215 0.03212 0.11533 D55 -3.10268 -0.00053 0.00000 -0.02669 -0.02666 -3.12934 D56 1.07119 0.00008 -0.00000 -0.02237 -0.02239 1.04880 D57 -1.03822 -0.00022 0.00000 -0.02716 -0.02723 -1.06545 D58 -1.02171 -0.00061 -0.00000 -0.03675 -0.03660 -1.05831 D59 -3.13103 -0.00001 -0.00000 -0.03243 -0.03233 3.11982 D60 1.04275 -0.00031 -0.00000 -0.03722 -0.03717 1.00557 D61 1.07081 -0.00065 -0.00000 -0.03475 -0.03476 1.03606 D62 -1.03850 -0.00005 -0.00000 -0.03043 -0.03049 -1.06899 D63 3.13527 -0.00035 -0.00000 -0.03522 -0.03533 3.09994 D64 -3.01246 -0.00163 0.00000 0.00743 0.00740 -3.00505 D65 1.12509 -0.00162 0.00000 0.01792 0.01775 1.14284 D66 -0.96003 -0.00127 0.00000 0.01539 0.01541 -0.94462 D67 -1.78223 -0.00056 0.00000 -0.00998 -0.01000 -1.79223 D68 2.48084 0.00049 -0.00000 -0.01006 -0.01005 2.47079 D69 0.28298 0.00050 -0.00000 -0.00618 -0.00619 0.27679 D70 0.33242 -0.00032 0.00000 -0.01250 -0.01252 0.31990 D71 -1.68769 0.00073 -0.00000 -0.01258 -0.01258 -1.70027 D72 2.39763 0.00074 -0.00000 -0.00870 -0.00871 2.38892 D73 2.37479 -0.00057 0.00000 -0.01060 -0.01063 2.36416 D74 0.35468 0.00048 -0.00000 -0.01068 -0.01068 0.34400 D75 -1.84318 0.00049 -0.00000 -0.00680 -0.00682 -1.85000 D76 2.29394 -0.00040 -0.00000 -0.00718 -0.00720 2.28674 D77 0.13212 -0.00033 -0.00000 -0.00533 -0.00536 0.12677 D78 -1.91139 -0.00025 -0.00000 -0.00490 -0.00491 -1.91629 D79 -0.84474 -0.00035 0.00000 0.05313 0.05339 -0.79135 D80 -2.96748 -0.00220 0.00000 0.04380 0.04392 -2.92356 D81 1.22437 -0.00229 0.00000 0.04930 0.04937 1.27374 D82 -3.06442 0.00624 0.00000 0.08148 0.08163 -2.98279 D83 1.09602 0.00438 0.00000 0.07216 0.07216 1.16819 D84 -0.99531 0.00430 0.00000 0.07765 0.07760 -0.91771 D85 1.18492 0.00149 0.00000 0.07627 0.07637 1.26128 D86 -0.93783 -0.00037 -0.00000 0.06695 0.06690 -0.87093 D87 -3.02916 -0.00045 -0.00000 0.07244 0.07234 -2.95682 D88 0.87097 -0.00044 0.00000 -0.08013 -0.08014 0.79084 D89 2.87481 0.00030 -0.00000 -0.09904 -0.09899 2.77582 D90 -1.30095 -0.00066 -0.00000 -0.09006 -0.08987 -1.39082 D91 3.04981 -0.00371 0.00000 -0.12068 -0.12077 2.92904 D92 -1.22954 -0.00297 0.00000 -0.13958 -0.13962 -1.36917 D93 0.87789 -0.00393 0.00000 -0.13060 -0.13050 0.74739 D94 -1.19699 -0.00083 0.00000 -0.09903 -0.09906 -1.29605 D95 0.80685 -0.00009 -0.00000 -0.11794 -0.11792 0.68893 D96 2.91428 -0.00105 -0.00000 -0.10896 -0.10880 2.80548 D97 -2.30250 -0.00236 -0.00000 0.00299 0.00291 -2.29959 D98 1.04115 -0.00192 -0.00000 -0.02153 -0.02161 1.01953 D99 1.80843 0.00100 -0.00000 0.02335 0.02346 1.83189 D100 -1.13111 0.00144 -0.00000 -0.00117 -0.00106 -1.13217 D101 -0.22939 -0.00054 -0.00000 0.00376 0.00373 -0.22566 D102 3.11425 -0.00010 -0.00000 -0.02076 -0.02079 3.09346 D103 0.93801 0.00067 -0.00000 0.00716 0.00689 0.94490 D104 3.04894 0.00123 -0.00000 0.01628 0.01616 3.06511 D105 -1.14358 0.00095 -0.00000 0.00802 0.00797 -1.13561 D106 3.04125 -0.00027 -0.00000 0.00193 0.00176 3.04301 D107 -1.13100 0.00030 0.00000 0.01105 0.01103 -1.11997 D108 0.95966 0.00002 0.00000 0.00280 0.00284 0.96250 D109 -1.12780 0.00002 -0.00000 0.00715 0.00703 -1.12077 D110 0.98313 0.00059 0.00000 0.01627 0.01630 0.99943 D111 3.07379 0.00031 0.00000 0.00802 0.00811 3.08190 D112 -2.89361 -0.00121 0.00000 -0.00334 -0.00347 -2.89708 D113 1.28388 0.00054 -0.00000 0.00615 0.00629 1.29017 D114 -0.80672 -0.00016 -0.00000 0.00140 0.00138 -0.80534 D115 -0.62236 0.00055 -0.00000 0.02392 0.02398 -0.59838 D116 -2.73737 0.00015 0.00000 0.02371 0.02375 -2.71362 D117 1.36530 -0.00028 0.00000 0.02381 0.02383 1.38913 D118 1.43912 0.00014 0.00000 0.02391 0.02393 1.46305 D119 -0.67589 -0.00027 0.00000 0.02369 0.02370 -0.65219 D120 -2.85640 -0.00069 0.00000 0.02380 0.02378 -2.83262 D121 -2.70322 0.00015 -0.00000 0.02173 0.02176 -2.68146 D122 1.46495 -0.00025 0.00000 0.02151 0.02153 1.48647 D123 -0.71556 -0.00068 0.00000 0.02162 0.02161 -0.69395 D124 -1.40145 0.00093 -0.00000 0.00815 0.00810 -1.39335 D125 2.94305 0.00001 -0.00000 0.00122 0.00127 2.94432 D126 0.80539 0.00024 -0.00000 0.00332 0.00331 0.80871 D127 -2.45003 0.00007 0.00000 0.01098 0.01083 -2.43920 D128 1.68574 -0.00025 -0.00000 -0.00630 -0.00615 1.67959 D129 -0.37543 0.00093 0.00000 0.00541 0.00541 -0.37003 D130 2.86881 -0.00158 0.00000 -0.03458 -0.03457 2.83424 D131 0.74044 -0.00155 0.00000 -0.03067 -0.03066 0.70978 D132 -1.33885 -0.00082 0.00000 -0.03465 -0.03462 -1.37347 D133 -1.30433 -0.00078 0.00000 -0.03397 -0.03398 -1.33831 D134 2.85048 -0.00075 -0.00000 -0.03006 -0.03007 2.82041 D135 0.77120 -0.00001 0.00000 -0.03404 -0.03403 0.73717 D136 0.88708 -0.00071 0.00000 -0.03633 -0.03631 0.85077 D137 -1.24129 -0.00067 -0.00000 -0.03242 -0.03240 -1.27369 D138 2.96261 0.00006 -0.00000 -0.03640 -0.03636 2.92625 D139 -2.58231 -0.00012 0.00000 -0.00341 -0.00349 -2.58579 D140 1.72231 -0.00058 0.00000 -0.00791 -0.00784 1.71447 D141 -0.43784 -0.00018 0.00000 -0.00385 -0.00384 -0.44168 D142 2.27152 0.00099 -0.00000 0.03685 0.03689 2.30842 D143 -1.07596 0.00217 -0.00000 0.04861 0.04864 -1.02733 D144 -1.93554 0.00115 -0.00000 0.04020 0.04015 -1.89539 D145 1.00016 0.00233 -0.00000 0.05196 0.05190 1.05205 D146 0.17494 0.00047 -0.00000 0.03855 0.03857 0.21351 D147 3.11064 0.00165 -0.00000 0.05031 0.05032 -3.12223 D148 -0.55016 0.00094 -0.00000 0.02108 0.02116 -0.52899 D149 -2.73734 0.00064 -0.00000 0.02060 0.02066 -2.71668 D150 1.49194 0.00066 -0.00000 0.02302 0.02305 1.51499 D151 -1.05640 0.00088 -0.00000 0.03853 0.03895 -1.01745 D152 -3.11010 0.00372 0.00001 0.04223 0.04264 -3.06746 D153 1.13506 -0.00274 0.00000 0.04120 0.04142 1.17648 D154 2.76942 -0.01374 -0.00000 -0.07596 -0.07572 2.69370 D155 -1.43743 -0.01151 -0.00000 -0.06643 -0.06670 -1.50413 D156 0.62210 -0.00719 0.00000 -0.07160 -0.07157 0.55052 D157 2.95135 0.00551 -0.00000 -0.00414 -0.00409 2.94726 D158 -0.39046 0.00491 -0.00000 0.02006 0.02013 -0.37034 D159 -0.03333 0.00054 -0.00000 -0.03960 -0.03966 -0.07300 D160 2.90804 -0.00006 -0.00000 -0.01540 -0.01545 2.89259 D161 0.41017 -0.00405 0.00000 -0.01011 -0.01010 0.40007 D162 -1.87097 -0.00660 0.00000 -0.01396 -0.01394 -1.88492 D163 2.58529 -0.00318 -0.00000 -0.00723 -0.00725 2.57804 D164 -0.32814 -0.00157 0.00000 -0.00226 -0.00225 -0.33039 D165 -2.60894 -0.00260 -0.00000 -0.00175 -0.00178 -2.61072 D166 1.86092 0.00631 0.00000 0.00537 0.00539 1.86631 D167 -3.10721 0.00254 -0.00000 0.00589 0.00587 -3.10134 D168 0.85639 0.00209 -0.00000 0.00382 0.00383 0.86022 D169 -1.30785 -0.00618 0.00000 -0.00446 -0.00445 -1.31230 D170 1.80852 -0.00370 0.00000 -0.04777 -0.04777 1.76075 D171 -0.43355 -0.01062 -0.00000 -0.05371 -0.05369 -0.48724 D172 -2.67447 -0.00518 0.00000 -0.05794 -0.05796 -2.73243 D173 -1.60517 -0.00668 0.00000 -0.01955 -0.01953 -1.62470 D174 0.63360 -0.00855 0.00000 -0.01793 -0.01793 0.61567 D175 2.81625 -0.00103 0.00000 -0.00899 -0.00900 2.80725 D176 2.68433 -0.01050 -0.00000 -0.04022 -0.04020 2.64414 D177 -1.41963 -0.00758 0.00000 -0.03835 -0.03835 -1.45798 D178 0.85196 -0.02238 0.00000 -0.04538 -0.04541 0.80655 Item Value Threshold Converged? Maximum Force 0.022379 0.002500 NO RMS Force 0.003059 0.001667 NO Maximum Displacement 1.439115 0.010000 NO RMS Displacement 0.259991 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423348 3.864804 -0.839042 2 6 0 -7.710721 2.058675 0.923032 3 6 0 -7.200891 0.808815 0.928221 4 6 0 7.593211 -1.342035 0.049328 5 6 0 -2.216856 -1.641395 -0.024417 6 6 0 -7.156147 3.063450 0.029788 7 6 0 -5.525913 1.297949 -0.755137 8 6 0 6.542103 -0.330252 -0.372439 9 6 0 -3.572040 -2.028636 0.541364 10 6 0 4.252733 1.458791 0.055687 11 6 0 6.777425 1.064816 0.199068 12 6 0 -4.445987 -2.864281 -0.440735 13 6 0 5.659158 1.996920 -0.270044 14 6 0 -5.440943 -1.807400 -0.950102 15 6 0 -5.606220 -0.944006 0.313239 16 6 0 4.157488 -0.052518 -0.313659 17 6 0 2.154676 2.819372 -0.017694 18 7 0 -6.081949 2.564200 -0.743415 19 7 0 3.272353 2.289508 -0.608648 20 7 0 -6.170953 0.386902 0.102357 21 8 0 7.412091 -2.516007 -0.732038 22 8 0 8.040284 1.552774 -0.245400 23 8 0 -5.169605 -3.879693 0.230612 24 8 0 5.809254 3.278512 0.337814 25 8 0 -6.654239 -2.366896 -1.409932 26 8 0 0.547641 0.093726 2.088554 27 8 0 2.994159 -3.155955 0.701047 28 8 0 -7.518997 4.221275 -0.091932 29 8 0 -4.561467 1.009708 -1.443203 30 8 0 1.836741 2.570570 1.142835 31 8 0 0.106552 0.402888 -0.514488 32 8 0 2.307470 -2.173961 -1.621447 33 8 0 5.281043 -0.779636 0.127427 34 8 0 -4.311340 -0.838100 0.862967 35 8 0 -1.455058 -1.015525 1.034615 36 8 0 3.081395 -0.647496 0.410653 37 8 0 0.882534 -1.844400 0.597361 38 15 0 0.010787 -0.453301 0.686576 39 15 0 2.335813 -1.961006 -0.161720 40 1 0 0.366615 3.601491 -0.883142 41 1 0 1.541169 4.833580 -0.342721 42 1 0 1.796029 3.948652 -1.864985 43 1 0 -8.521058 2.340073 1.581906 44 1 0 -7.588387 0.046395 1.594815 45 1 0 7.467419 -1.543577 1.124306 46 1 0 8.583045 -0.893577 -0.110821 47 1 0 -1.683123 -2.538293 -0.361638 48 1 0 -2.329782 -0.939399 -0.856087 49 1 0 6.527307 -0.286535 -1.473590 50 1 0 -3.428466 -2.610633 1.460963 51 1 0 4.060395 1.536069 1.130411 52 1 0 6.745766 1.005897 1.297069 53 1 0 -3.854815 -3.278506 -1.269161 54 1 0 5.753651 2.085975 -1.364591 55 1 0 -4.944987 -1.210249 -1.719373 56 1 0 -6.292341 -1.462408 0.995278 57 1 0 3.998173 -0.202136 -1.391908 58 1 0 -5.632623 3.228264 -1.364312 59 1 0 3.332140 2.368601 -1.614852 60 1 0 8.060187 -3.170634 -0.431853 61 1 0 8.249326 2.322177 0.306644 62 1 0 -4.567504 -4.622291 0.388962 63 1 0 6.279997 3.849608 -0.285424 64 1 0 -6.982484 -1.804695 -2.126226 65 1 0 0.579644 1.069526 2.133743 66 1 0 3.015366 -3.975720 0.179393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1651987 0.0342029 0.0296284 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5360.7183361823 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.95626355 A.U. after 13 cycles Convg = 0.4555D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022938118 RMS 0.003718795 Step number 12 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00231 0.00264 0.00301 0.00480 0.00640 Eigenvalues --- 0.00805 0.01170 0.01327 0.01344 0.01349 Eigenvalues --- 0.01364 0.01377 0.01448 0.01480 0.01753 Eigenvalues --- 0.02044 0.02177 0.02331 0.02421 0.02484 Eigenvalues --- 0.02551 0.02626 0.02670 0.02697 0.02743 Eigenvalues --- 0.02804 0.02815 0.02876 0.03005 0.03125 Eigenvalues --- 0.03408 0.03664 0.03754 0.03913 0.04246 Eigenvalues --- 0.04285 0.04354 0.04688 0.04787 0.05069 Eigenvalues --- 0.05084 0.05190 0.05306 0.05315 0.05390 Eigenvalues --- 0.05397 0.05445 0.05462 0.05549 0.05594 Eigenvalues --- 0.05638 0.05656 0.05731 0.05761 0.05955 Eigenvalues --- 0.06073 0.06116 0.06587 0.06825 0.07112 Eigenvalues --- 0.07443 0.07582 0.07617 0.07994 0.08035 Eigenvalues --- 0.08415 0.09421 0.09687 0.10769 0.10902 Eigenvalues --- 0.11520 0.11554 0.12376 0.13027 0.13457 Eigenvalues --- 0.13582 0.13744 0.14000 0.14463 0.14862 Eigenvalues --- 0.15790 0.15828 0.15939 0.15984 0.15992 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16001 0.16007 0.16022 0.16189 0.16308 Eigenvalues --- 0.16674 0.16958 0.17261 0.17518 0.18212 Eigenvalues --- 0.18318 0.18535 0.18984 0.19484 0.20076 Eigenvalues --- 0.20350 0.21234 0.21387 0.21880 0.22049 Eigenvalues --- 0.22054 0.22343 0.22701 0.23529 0.24396 Eigenvalues --- 0.24509 0.24565 0.24876 0.24951 0.25004 Eigenvalues --- 0.25212 0.25316 0.25512 0.26219 0.26258 Eigenvalues --- 0.27108 0.27192 0.27492 0.28073 0.28145 Eigenvalues --- 0.28702 0.33665 0.33858 0.34044 0.34065 Eigenvalues --- 0.34124 0.34134 0.34207 0.34231 0.34254 Eigenvalues --- 0.34312 0.34456 0.34477 0.34534 0.34588 Eigenvalues --- 0.34616 0.34724 0.38008 0.38500 0.38709 Eigenvalues --- 0.39099 0.39335 0.41387 0.41513 0.41598 Eigenvalues --- 0.41682 0.41753 0.41905 0.42315 0.46210 Eigenvalues --- 0.48397 0.48850 0.49300 0.50450 0.51099 Eigenvalues --- 0.51302 0.51403 0.51430 0.51509 0.52583 Eigenvalues --- 0.55146 0.56345 0.57949 0.60765 0.61174 Eigenvalues --- 0.62653 0.63935 0.66042 0.70652 0.76698 Eigenvalues --- 0.79083 0.92167 0.93297 0.93786 0.94337 Eigenvalues --- 0.95873 0.96531 0.98647 0.99319 0.99653 Eigenvalues --- 1.01071 17.747371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81520 0.52140 -0.02487 -0.31172 Cosine: 0.895 > 0.710 Length: 1.075 GDIIS step was calculated using 4 of the last 12 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.255 Iteration 1 RMS(Cart)= 0.07202012 RMS(Int)= 0.00096468 Iteration 2 RMS(Cart)= 0.00177400 RMS(Int)= 0.00004843 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00004841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86739 0.00013 -0.00102 0.00021 -0.00081 2.86659 R2 2.05968 0.00225 0.00040 0.00189 0.00229 2.06197 R3 2.06901 -0.00067 -0.00035 -0.00057 -0.00093 2.06808 R4 2.06878 0.00019 0.00034 0.00032 0.00066 2.06944 R5 2.55085 -0.00062 0.00016 -0.00047 -0.00032 2.55054 R6 2.74824 0.00022 -0.00088 -0.00055 -0.00144 2.74680 R7 2.04400 -0.00004 -0.00070 -0.00088 -0.00158 2.04242 R8 2.61905 -0.00118 0.00019 -0.00120 -0.00101 2.61804 R9 2.04910 -0.00005 -0.00081 -0.00097 -0.00177 2.04732 R10 2.86991 -0.00013 -0.00003 -0.00076 -0.00079 2.86912 R11 2.68683 -0.00057 0.00027 -0.00068 -0.00042 2.68642 R12 2.08043 0.00010 -0.00014 0.00013 -0.00001 2.08043 R13 2.07572 0.00009 -0.00005 0.00018 0.00013 2.07585 R14 2.87001 0.00015 0.00034 0.00003 0.00037 2.87038 R15 2.73430 -0.00157 -0.00095 -0.00327 -0.00422 2.73008 R16 2.07269 0.00006 -0.00001 0.00013 0.00012 2.07281 R17 2.06770 -0.00021 -0.00005 -0.00023 -0.00027 2.06742 R18 2.67314 -0.00153 -0.00085 -0.00273 -0.00359 2.66955 R19 2.30441 -0.00047 0.00028 0.00014 0.00042 2.30482 R20 2.61350 -0.00033 -0.00040 -0.00074 -0.00114 2.61236 R21 2.66001 0.00065 -0.00103 -0.00059 -0.00161 2.65840 R22 2.30413 0.00036 0.00011 0.00050 0.00061 2.30474 R23 2.88343 0.00345 0.00022 0.00283 0.00305 2.88649 R24 2.70045 -0.00083 0.00034 -0.00022 0.00013 2.70058 R25 2.08270 0.00010 -0.00006 0.00015 0.00009 2.08279 R26 2.94373 -0.00016 -0.00034 -0.00164 -0.00206 2.94168 R27 2.71711 0.00111 0.00079 0.00081 0.00156 2.71867 R28 2.07440 -0.00002 -0.00010 0.00022 0.00012 2.07452 R29 2.91148 0.00074 -0.00094 -0.00161 -0.00256 2.90891 R30 2.94551 -0.01031 0.00113 -0.00844 -0.00732 2.93819 R31 2.73363 -0.00111 -0.00120 0.00055 -0.00066 2.73297 R32 2.06836 -0.00056 0.00000 -0.00048 -0.00048 2.06788 R33 2.89036 0.00047 0.00007 0.00068 0.00075 2.89110 R34 2.69275 -0.00011 -0.00029 -0.00055 -0.00084 2.69191 R35 2.07877 0.00002 -0.00006 0.00027 0.00021 2.07898 R36 2.90698 -0.00106 -0.00193 -0.00211 -0.00404 2.90294 R37 2.67608 0.00076 0.00015 0.00069 0.00085 2.67692 R38 2.07643 -0.00018 -0.00002 -0.00025 -0.00027 2.07616 R39 2.69543 0.00061 0.00032 0.00032 0.00064 2.69607 R40 2.08290 0.00016 0.00005 0.00028 0.00033 2.08323 R41 2.90846 0.00028 -0.00087 0.00196 0.00116 2.90962 R42 2.67018 -0.00134 0.00018 -0.00130 -0.00111 2.66907 R43 2.06520 -0.00044 0.00009 -0.00105 -0.00096 2.06424 R44 2.76101 0.00087 -0.00049 -0.00026 -0.00075 2.76026 R45 2.66587 0.00088 0.00027 0.00283 0.00315 2.66902 R46 2.07412 0.00001 -0.00044 -0.00026 -0.00070 2.07342 R47 2.66286 0.00039 0.00104 -0.00104 0.00001 2.66287 R48 2.69682 -0.00919 -0.00057 -0.00546 -0.00603 2.69079 R49 2.07903 -0.00023 -0.00020 0.00008 -0.00012 2.07891 R50 2.59050 0.00218 -0.00146 -0.00121 -0.00266 2.58783 R51 2.32199 0.00021 0.00028 0.00053 0.00082 2.32281 R52 1.91636 0.00009 -0.00060 -0.00064 -0.00124 1.91513 R53 1.91066 0.00044 -0.00040 -0.00026 -0.00066 1.91000 R54 1.83087 -0.00015 0.00003 -0.00013 -0.00010 1.83076 R55 1.83258 0.00013 0.00010 0.00018 0.00028 1.83286 R56 1.83123 -0.00011 0.00002 -0.00001 0.00000 1.83124 R57 1.82843 -0.00004 -0.00004 0.00010 0.00006 1.82849 R58 1.82912 0.00008 -0.00006 0.00007 0.00001 1.82914 R59 3.01942 -0.00652 -0.00299 -0.00617 -0.00916 3.01026 R60 1.84696 0.00115 -0.00031 -0.00048 -0.00079 1.84618 R61 3.05042 -0.00322 -0.00097 -0.00526 -0.00623 3.04419 R62 1.83662 -0.00059 -0.00085 -0.00151 -0.00236 1.83427 R63 2.79321 -0.00047 0.00028 -0.00096 -0.00068 2.79252 R64 2.78820 -0.00071 -0.00018 -0.00069 -0.00087 2.78733 R65 3.03884 -0.00429 -0.00098 -0.00500 -0.00598 3.03286 R66 3.05225 -0.00829 -0.00048 -0.00552 -0.00600 3.04625 R67 3.10690 0.00304 -0.00057 -0.00393 -0.00450 3.10239 R68 3.10618 -0.01196 -0.00064 -0.00788 -0.00853 3.09766 A1 1.89943 0.00045 -0.00042 0.00172 0.00129 1.90071 A2 1.88850 -0.00034 -0.00014 -0.00141 -0.00155 1.88695 A3 1.97792 0.00053 0.00004 0.00355 0.00358 1.98150 A4 1.91393 -0.00178 0.00110 -0.00953 -0.00844 1.90549 A5 1.88666 0.00093 0.00025 0.00559 0.00582 1.89248 A6 1.89697 0.00011 -0.00078 -0.00047 -0.00125 1.89572 A7 2.09215 0.00057 -0.00024 0.00125 0.00100 2.09315 A8 2.11941 -0.00009 -0.00019 -0.00013 -0.00032 2.11909 A9 2.07154 -0.00048 0.00042 -0.00108 -0.00065 2.07089 A10 2.16549 -0.00057 -0.00008 -0.00243 -0.00251 2.16299 A11 2.11581 0.00127 -0.00090 0.00420 0.00329 2.11910 A12 2.00186 -0.00070 0.00098 -0.00180 -0.00082 2.00104 A13 1.88526 0.00002 -0.00020 -0.00015 -0.00035 1.88491 A14 1.89026 0.00012 -0.00028 0.00051 0.00024 1.89049 A15 1.88725 -0.00014 0.00056 -0.00090 -0.00034 1.88691 A16 1.95077 -0.00003 -0.00026 0.00001 -0.00024 1.95053 A17 1.95172 0.00008 -0.00001 0.00080 0.00078 1.95250 A18 1.89660 -0.00004 0.00020 -0.00031 -0.00011 1.89649 A19 1.88328 -0.00067 -0.00027 -0.00050 -0.00077 1.88250 A20 1.91798 0.00008 -0.00042 -0.00060 -0.00102 1.91695 A21 1.93333 0.00060 0.00042 0.00142 0.00185 1.93518 A22 1.89921 0.00015 0.00026 0.00027 0.00053 1.89974 A23 1.91043 0.00003 -0.00005 0.00033 0.00028 1.91072 A24 1.91895 -0.00021 0.00005 -0.00092 -0.00087 1.91808 A25 1.96217 0.00009 0.00050 0.00108 0.00157 1.96374 A26 2.21909 -0.00018 -0.00029 -0.00118 -0.00147 2.21762 A27 2.10192 0.00009 -0.00022 0.00011 -0.00010 2.10182 A28 1.98579 0.00035 0.00059 0.00109 0.00166 1.98746 A29 2.14033 -0.00093 0.00005 -0.00113 -0.00116 2.13918 A30 2.15704 0.00059 -0.00078 0.00021 -0.00064 2.15640 A31 1.98052 0.00040 0.00059 -0.00027 0.00033 1.98086 A32 1.87981 0.00126 -0.00020 0.00043 0.00022 1.88003 A33 1.88935 -0.00076 -0.00072 -0.00074 -0.00146 1.88789 A34 1.86774 -0.00224 0.00181 -0.00037 0.00146 1.86920 A35 1.91774 0.00098 -0.00082 0.00081 -0.00003 1.91771 A36 1.92849 0.00038 -0.00066 0.00015 -0.00052 1.92798 A37 1.98507 0.00041 0.00039 0.00147 0.00197 1.98704 A38 1.90817 0.00067 0.00072 0.00091 0.00173 1.90990 A39 1.90769 -0.00037 -0.00053 -0.00100 -0.00160 1.90609 A40 1.87206 -0.00096 -0.00058 -0.00157 -0.00242 1.86963 A41 1.89349 0.00030 0.00085 0.00052 0.00141 1.89490 A42 1.89533 -0.00007 -0.00091 -0.00041 -0.00124 1.89409 A43 1.92233 0.00028 0.00011 -0.00734 -0.00721 1.91512 A44 1.89758 0.00847 0.00106 -0.00037 0.00064 1.89821 A45 1.92127 -0.00008 -0.00050 0.00052 0.00004 1.92131 A46 1.98949 -0.00786 0.00228 -0.00901 -0.00671 1.98278 A47 1.86543 0.00162 -0.00181 0.01095 0.00914 1.87457 A48 1.86638 -0.00257 -0.00136 0.00602 0.00465 1.87103 A49 1.90662 -0.00100 0.00064 0.00054 0.00115 1.90777 A50 1.91022 0.00115 0.00056 0.00097 0.00153 1.91175 A51 1.89700 -0.00022 -0.00011 -0.00044 -0.00054 1.89646 A52 1.92155 -0.00016 -0.00068 -0.00085 -0.00153 1.92003 A53 1.89414 0.00043 -0.00010 -0.00029 -0.00037 1.89377 A54 1.93391 -0.00022 -0.00031 0.00008 -0.00024 1.93368 A55 1.77529 0.00116 -0.00236 0.00489 0.00217 1.77745 A56 1.95244 -0.00041 -0.00044 -0.00452 -0.00491 1.94753 A57 1.95596 -0.00038 0.00148 0.00143 0.00299 1.95895 A58 1.89559 -0.00088 -0.00105 -0.00488 -0.00586 1.88973 A59 1.93621 0.00009 0.00181 0.00425 0.00616 1.94237 A60 1.94124 0.00045 0.00036 -0.00082 -0.00051 1.94074 A61 1.97112 0.00010 -0.00080 -0.00230 -0.00312 1.96800 A62 1.89630 -0.00038 -0.00090 0.00027 -0.00063 1.89567 A63 1.89276 0.00005 0.00058 0.00118 0.00177 1.89452 A64 1.91763 0.00142 -0.00035 0.00191 0.00159 1.91921 A65 1.86621 -0.00126 0.00104 -0.00087 0.00016 1.86636 A66 1.91939 0.00005 0.00051 -0.00019 0.00031 1.91970 A67 1.75491 0.00019 -0.00161 0.00320 0.00137 1.75628 A68 1.97261 0.00036 0.00076 -0.00163 -0.00078 1.97182 A69 1.89122 -0.00060 -0.00030 -0.00092 -0.00120 1.89001 A70 1.97909 -0.00012 0.00127 0.00115 0.00251 1.98159 A71 1.89653 -0.00019 -0.00106 -0.00417 -0.00520 1.89133 A72 1.95731 0.00031 0.00064 0.00218 0.00278 1.96009 A73 2.01976 0.00172 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2.17981 A92 2.05091 0.00505 -0.00039 0.00029 -0.00010 2.05081 A93 2.03419 0.00763 0.00041 0.00640 0.00681 2.04100 A94 2.10193 0.00001 -0.00034 0.00120 0.00085 2.10278 A95 2.06978 0.00216 0.00133 0.00841 0.00969 2.07947 A96 2.09483 -0.00205 -0.00126 -0.00610 -0.00744 2.08738 A97 1.87802 0.00026 -0.00011 0.00084 0.00073 1.87874 A98 1.85998 -0.00037 -0.00019 -0.00202 -0.00221 1.85777 A99 1.88542 0.00054 -0.00001 0.00182 0.00181 1.88722 A100 1.88287 0.00047 -0.00035 0.00061 0.00026 1.88313 A101 1.87762 0.00013 -0.00027 -0.00031 -0.00059 1.87703 A102 1.97510 -0.00759 -0.00153 0.00444 0.00291 1.97801 A103 1.92454 -0.00130 0.00017 -0.00319 -0.00302 1.92152 A104 2.01736 -0.00041 0.00014 -0.00174 -0.00157 2.01579 A105 1.89931 0.00048 -0.00069 0.00527 0.00416 1.90347 A106 2.06320 0.00038 -0.00039 0.00363 0.00324 2.06643 A107 2.10280 0.01686 -0.00350 -0.00299 -0.00649 2.09631 A108 2.15781 -0.02210 -0.00156 -0.00026 -0.00182 2.15599 A109 2.08622 -0.00515 0.00080 -0.00336 -0.00256 2.08366 A110 1.80911 -0.00040 0.00076 -0.00536 -0.00460 1.80451 A111 1.73061 0.00731 0.00013 0.00282 0.00295 1.73356 A112 2.02355 0.00329 -0.00100 0.00500 0.00399 2.02754 A113 1.99508 -0.00186 -0.00099 0.00300 0.00201 1.99709 A114 1.77139 -0.00240 0.00049 -0.00276 -0.00227 1.76912 A115 2.01504 -0.00145 -0.00017 0.00140 0.00122 2.01626 A116 1.79706 0.00295 -0.00128 0.01018 0.00892 1.80598 A117 1.73785 0.01253 0.00023 0.00531 0.00555 1.74340 A118 2.06785 0.00550 -0.00043 -0.00652 -0.00699 2.06086 A119 2.03772 0.00066 -0.00161 0.00355 0.00189 2.03961 A120 1.75868 -0.02063 0.00372 -0.01288 -0.00919 1.74949 D1 2.25643 -0.00025 0.00159 -0.01019 -0.00859 2.24784 D2 -1.00526 0.00294 -0.00139 0.02393 0.02254 -0.98271 D3 -1.94809 -0.00232 0.00259 -0.02145 -0.01885 -1.96694 D4 1.07341 0.00087 -0.00039 0.01267 0.01228 1.08569 D5 0.15687 -0.00208 0.00154 -0.02077 -0.01923 0.13764 D6 -3.10481 0.00111 -0.00144 0.01336 0.01190 -3.09291 D7 -0.02271 -0.00000 -0.00040 -0.00021 -0.00059 -0.02330 D8 3.12669 0.00018 0.00010 0.00425 0.00438 3.13107 D9 3.13334 -0.00018 0.00023 -0.00334 -0.00311 3.13023 D10 -0.00045 0.00000 0.00073 0.00112 0.00186 0.00142 D11 -0.01476 0.00018 0.00026 0.00512 0.00538 -0.00938 D12 3.12992 -0.00006 0.00147 0.00243 0.00390 3.13382 D13 3.11277 0.00036 -0.00036 0.00818 0.00783 3.12060 D14 -0.02573 0.00012 0.00085 0.00549 0.00635 -0.01939 D15 0.07254 -0.00005 0.00020 -0.00558 -0.00539 0.06716 D16 3.01917 0.00038 -0.00140 0.01406 0.01275 3.03192 D17 -3.07640 -0.00021 -0.00027 -0.00975 -0.01004 -3.08644 D18 -0.12977 0.00021 -0.00187 0.00989 0.00809 -0.12167 D19 -2.95547 -0.00089 -0.00167 -0.00311 -0.00476 -2.96024 D20 1.26364 0.00081 -0.00414 -0.00278 -0.00693 1.25672 D21 -0.82185 0.00007 -0.00285 -0.00278 -0.00563 -0.82748 D22 1.21194 -0.00093 -0.00108 -0.00334 -0.00441 1.20754 D23 -0.85213 0.00078 -0.00355 -0.00301 -0.00657 -0.85870 D24 -2.93762 0.00003 -0.00226 -0.00301 -0.00528 -2.94290 D25 -0.84030 -0.00087 -0.00148 -0.00276 -0.00422 -0.84452 D26 -2.90437 0.00084 -0.00395 -0.00242 -0.00639 -2.91076 D27 1.29332 0.00010 -0.00266 -0.00243 -0.00509 1.28823 D28 -3.09950 -0.00006 0.00119 -0.00027 0.00091 -3.09859 D29 -1.02175 0.00007 0.00057 0.00027 0.00084 -1.02091 D30 1.10907 0.00005 0.00063 0.00045 0.00109 1.11016 D31 -3.02451 -0.00014 -0.00191 0.01455 0.01254 -3.01197 D32 1.16687 0.00034 -0.00194 0.01494 0.01310 1.17998 D33 -0.90561 0.00025 -0.00095 0.01549 0.01453 -0.89108 D34 -0.95607 -0.00030 -0.00200 0.01424 0.01215 -0.94392 D35 -3.04787 0.00018 -0.00202 0.01463 0.01271 -3.03516 D36 1.16283 0.00009 -0.00103 0.01518 0.01414 1.17697 D37 1.16777 -0.00011 -0.00193 0.01362 0.01159 1.17936 D38 -0.92403 0.00037 -0.00196 0.01400 0.01215 -0.91188 D39 -2.99652 0.00028 -0.00097 0.01455 0.01358 -2.98294 D40 -3.10057 -0.00045 -0.00088 -0.00717 -0.00805 -3.10861 D41 1.10221 -0.00025 -0.00037 -0.00631 -0.00668 1.09554 D42 -0.99525 -0.00011 -0.00056 -0.00555 -0.00611 -1.00136 D43 0.00392 -0.00040 0.00006 -0.00525 -0.00520 -0.00128 D44 -3.10704 -0.00053 0.00206 -0.00922 -0.00715 -3.11418 D45 -3.14052 -0.00019 -0.00106 -0.00277 -0.00383 3.13883 D46 0.03171 -0.00032 0.00094 -0.00673 -0.00578 0.02593 D47 0.04084 0.00037 -0.00021 0.00009 -0.00010 0.04074 D48 -3.13101 0.00050 -0.00219 0.00400 0.00181 -3.12919 D49 -3.09436 -0.00166 0.00377 -0.02818 -0.02439 -3.11875 D50 0.01697 -0.00153 0.00178 -0.02427 -0.02247 -0.00550 D51 -0.07597 -0.00015 0.00008 0.00530 0.00539 -0.07059 D52 -3.01981 -0.00106 0.00143 -0.01626 -0.01474 -3.03455 D53 3.05916 0.00189 -0.00392 0.03388 0.02994 3.08911 D54 0.11533 0.00099 -0.00257 0.01232 0.00981 0.12514 D55 -3.12934 0.00006 0.00260 0.00623 0.00882 -3.12052 D56 1.04880 0.00017 0.00268 0.00635 0.00904 1.05783 D57 -1.06545 -0.00013 0.00279 0.00594 0.00872 -1.05673 D58 -1.05831 0.00037 0.00391 0.00636 0.01026 -1.04805 D59 3.11982 0.00048 0.00400 0.00648 0.01048 3.13030 D60 1.00557 0.00019 0.00410 0.00607 0.01016 1.01574 D61 1.03606 0.00005 0.00372 0.00677 0.01049 1.04655 D62 -1.06899 0.00016 0.00381 0.00689 0.01071 -1.05829 D63 3.09994 -0.00014 0.00391 0.00648 0.01039 3.11033 D64 -3.00505 0.00097 -0.00041 -0.00798 -0.00840 -3.01346 D65 1.14284 0.00106 -0.00205 -0.00769 -0.00977 1.13308 D66 -0.94462 0.00102 -0.00176 -0.00853 -0.01032 -0.95494 D67 -1.79223 -0.00022 0.01221 0.00686 0.01905 -1.77318 D68 2.47079 0.00035 0.01495 0.01176 0.02673 2.49752 D69 0.27679 0.00038 0.01365 0.01530 0.02893 0.30572 D70 0.31990 0.00021 0.01295 0.00783 0.02077 0.34067 D71 -1.70027 0.00078 0.01570 0.01273 0.02845 -1.67182 D72 2.38892 0.00081 0.01440 0.01627 0.03065 2.41957 D73 2.36416 -0.00023 0.01202 0.00678 0.01875 2.38292 D74 0.34400 0.00033 0.01476 0.01168 0.02643 0.37043 D75 -1.85000 0.00036 0.01347 0.01522 0.02863 -1.82137 D76 2.28674 -0.00036 -0.00803 -0.02031 -0.02834 2.25841 D77 0.12677 -0.00066 -0.00858 -0.02168 -0.03027 0.09649 D78 -1.91629 -0.00046 -0.00879 -0.02123 -0.02999 -1.94629 D79 -0.79135 -0.00024 -0.00469 -0.01713 -0.02180 -0.81314 D80 -2.92356 -0.00184 -0.00309 -0.01823 -0.02130 -2.94486 D81 1.27374 -0.00171 -0.00351 -0.01883 -0.02233 1.25140 D82 -2.98279 0.00363 -0.00846 -0.00051 -0.00895 -2.99174 D83 1.16819 0.00203 -0.00685 -0.00161 -0.00845 1.15973 D84 -0.91771 0.00216 -0.00728 -0.00221 -0.00949 -0.92719 D85 1.26128 0.00186 -0.00712 -0.00784 -0.01495 1.24633 D86 -0.87093 0.00026 -0.00551 -0.00894 -0.01445 -0.88538 D87 -2.95682 0.00038 -0.00594 -0.00954 -0.01549 -2.97230 D88 0.79084 0.00143 0.00593 0.01970 0.02561 0.81645 D89 2.77582 0.00882 0.00885 0.03610 0.04490 2.82072 D90 -1.39082 -0.00078 0.00736 0.02766 0.03498 -1.35584 D91 2.92904 0.00709 0.00909 0.00715 0.01629 2.94532 D92 -1.36917 0.01447 0.01201 0.02355 0.03557 -1.33359 D93 0.74739 0.00487 0.01052 0.01511 0.02565 0.77304 D94 -1.29605 0.00042 0.00751 0.01666 0.02420 -1.27185 D95 0.68893 0.00781 0.01043 0.03306 0.04349 0.73242 D96 2.80548 -0.00179 0.00893 0.02462 0.03357 2.83905 D97 -2.29959 -0.00201 -0.01135 0.02930 0.01791 -2.28168 D98 1.01953 -0.00002 -0.00742 0.01612 0.00867 1.02821 D99 1.83189 -0.00327 -0.01402 0.04539 0.03138 1.86327 D100 -1.13217 -0.00129 -0.01009 0.03221 0.02215 -1.11003 D101 -0.22566 0.00099 -0.01217 0.03305 0.02088 -0.20478 D102 3.09346 0.00298 -0.00824 0.01987 0.01165 3.10511 D103 0.94490 -0.00094 -0.00095 0.00679 0.00586 0.95076 D104 3.06511 -0.00034 -0.00289 0.00694 0.00406 3.06916 D105 -1.13561 -0.00023 -0.00186 0.00725 0.00540 -1.13020 D106 3.04301 -0.00025 -0.00027 0.00780 0.00753 3.05054 D107 -1.11997 0.00035 -0.00221 0.00794 0.00573 -1.11424 D108 0.96250 0.00046 -0.00119 0.00826 0.00707 0.96957 D109 -1.12077 -0.00035 -0.00113 0.00719 0.00607 -1.11471 D110 0.99943 0.00025 -0.00307 0.00733 0.00426 1.00370 D111 3.08190 0.00036 -0.00204 0.00765 0.00561 3.08751 D112 -2.89708 -0.00069 -0.00328 -0.01235 -0.01565 -2.91273 D113 1.29017 -0.00008 -0.00401 -0.01310 -0.01708 1.27309 D114 -0.80534 -0.00037 -0.00324 -0.01223 -0.01548 -0.82081 D115 -0.59838 0.00015 -0.01230 0.00736 -0.00492 -0.60330 D116 -2.71362 0.00001 -0.01318 0.00481 -0.00836 -2.72198 D117 1.38913 -0.00019 -0.01431 0.00383 -0.01050 1.37863 D118 1.46305 -0.00011 -0.01447 0.00261 -0.01184 1.45121 D119 -0.65219 -0.00025 -0.01535 0.00007 -0.01528 -0.66747 D120 -2.83262 -0.00046 -0.01648 -0.00092 -0.01742 -2.85005 D121 -2.68146 -0.00008 -0.01354 0.00106 -0.01245 -2.69392 D122 1.48647 -0.00023 -0.01443 -0.00149 -0.01589 1.47059 D123 -0.69395 -0.00043 -0.01556 -0.00247 -0.01803 -0.71199 D124 -1.39335 0.00076 -0.00205 0.01820 0.01602 -1.37733 D125 2.94432 0.00009 0.00165 0.01745 0.01923 2.96356 D126 0.80871 0.00029 -0.00014 0.01595 0.01580 0.82450 D127 -2.43920 0.00062 0.00379 0.00063 0.00441 -2.43478 D128 1.67959 -0.00018 0.00562 0.00207 0.00769 1.68729 D129 -0.37003 0.00049 0.00425 0.00211 0.00636 -0.36366 D130 2.83424 -0.00104 0.00637 -0.02619 -0.01983 2.81442 D131 0.70978 -0.00110 0.00808 -0.02250 -0.01447 0.69531 D132 -1.37347 -0.00055 0.00777 -0.02436 -0.01659 -1.39005 D133 -1.33831 -0.00056 0.00690 -0.02561 -0.01871 -1.35702 D134 2.82041 -0.00062 0.00861 -0.02191 -0.01336 2.80706 D135 0.73717 -0.00007 0.00829 -0.02378 -0.01547 0.72170 D136 0.85077 -0.00039 0.00784 -0.02514 -0.01728 0.83349 D137 -1.27369 -0.00045 0.00955 -0.02145 -0.01193 -1.28562 D138 2.92625 0.00010 0.00924 -0.02331 -0.01404 2.91221 D139 -2.58579 0.00004 0.00309 -0.01537 -0.01236 -2.59815 D140 1.71447 -0.00036 0.00381 -0.01911 -0.01522 1.69925 D141 -0.44168 -0.00025 0.00375 -0.01615 -0.01241 -0.45409 D142 2.30842 0.00040 -0.00149 0.01024 0.00877 2.31719 D143 -1.02733 0.00106 -0.00299 0.03063 0.02768 -0.99965 D144 -1.89539 0.00086 -0.00421 0.01364 0.00938 -1.88601 D145 1.05205 0.00151 -0.00571 0.03403 0.02829 1.08034 D146 0.21351 0.00006 -0.00348 0.00841 0.00494 0.21845 D147 -3.12223 0.00072 -0.00498 0.02881 0.02384 -3.09839 D148 -0.52899 0.00113 0.00070 0.02741 0.02823 -0.50077 D149 -2.71668 -0.00046 0.00289 0.02304 0.02598 -2.69070 D150 1.51499 0.00041 0.00192 0.02929 0.03123 1.54622 D151 -1.01745 -0.00355 -0.00198 -0.00942 -0.01140 -1.02886 D152 -3.06746 0.01316 -0.00500 -0.01184 -0.01688 -3.08434 D153 1.17648 0.00137 -0.00308 -0.02106 -0.02416 1.15232 D154 2.69370 -0.00020 0.00784 -0.01520 -0.00735 2.68635 D155 -1.50413 -0.00046 0.00717 -0.00749 -0.00036 -1.50449 D156 0.55052 0.00807 0.00729 -0.00098 0.00633 0.55685 D157 2.94726 0.00675 0.00259 0.05880 0.06140 3.00866 D158 -0.37034 0.00457 -0.00138 0.07132 0.06996 -0.30037 D159 -0.07300 0.00344 0.00548 0.02465 0.03012 -0.04288 D160 2.89259 0.00126 0.00151 0.03718 0.03868 2.93127 D161 0.40007 -0.00427 -0.00997 -0.03096 -0.04092 0.35915 D162 -1.88492 -0.00434 -0.00994 -0.03012 -0.04006 -1.92498 D163 2.57804 -0.00385 -0.01067 -0.02680 -0.03747 2.54057 D164 -0.33039 0.00071 0.00403 -0.00237 0.00166 -0.32873 D165 -2.61072 -0.00793 0.00577 -0.00317 0.00261 -2.60811 D166 1.86631 0.00961 0.00210 0.00657 0.00866 1.87496 D167 -3.10134 -0.00435 -0.00406 -0.00075 -0.00481 -3.10615 D168 0.86022 0.00043 -0.00504 0.00468 -0.00035 0.85987 D169 -1.31230 0.00261 -0.00358 0.00003 -0.00354 -1.31585 D170 1.76075 0.00850 0.00793 -0.00776 0.00017 1.76093 D171 -0.48724 0.00384 0.00963 -0.01386 -0.00420 -0.49144 D172 -2.73243 0.01671 0.00888 -0.00323 0.00560 -2.72683 D173 -1.62470 0.00656 0.00750 0.00957 0.01706 -1.60764 D174 0.61567 0.00431 0.00802 0.00909 0.01712 0.63279 D175 2.80725 0.00563 0.00656 0.01507 0.02163 2.82887 D176 2.64414 0.00308 0.00291 -0.00578 -0.00291 2.64123 D177 -1.45798 0.01081 0.00195 0.00184 0.00380 -1.45418 D178 0.80655 0.00163 0.00331 -0.01477 -0.01143 0.79512 Item Value Threshold Converged? Maximum Force 0.022938 0.002500 NO RMS Force 0.003719 0.001667 NO Maximum Displacement 0.515159 0.010000 NO RMS Displacement 0.072407 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271482 3.739664 -0.747048 2 6 0 -7.636100 2.127100 0.886935 3 6 0 -7.154897 0.866668 0.924458 4 6 0 7.600603 -1.292306 0.027958 5 6 0 -2.218726 -1.637242 -0.022832 6 6 0 -7.058511 3.096900 -0.028854 7 6 0 -5.473594 1.278172 -0.772427 8 6 0 6.526197 -0.303872 -0.388944 9 6 0 -3.564375 -2.031090 0.561372 10 6 0 4.214172 1.446613 0.084785 11 6 0 6.745559 1.103075 0.163802 12 6 0 -4.449440 -2.869851 -0.406281 13 6 0 5.598011 2.008549 -0.287711 14 6 0 -5.438676 -1.814459 -0.923360 15 6 0 -5.599600 -0.937109 0.331650 16 6 0 4.140230 -0.059710 -0.293375 17 6 0 2.102806 2.778877 0.081728 18 7 0 -6.000163 2.556200 -0.792505 19 7 0 3.197441 2.254176 -0.552137 20 7 0 -6.134016 0.404106 0.110090 21 8 0 7.423984 -2.479962 -0.733095 22 8 0 7.986547 1.614252 -0.313526 23 8 0 -5.182657 -3.863701 0.287487 24 8 0 5.737665 3.301311 0.299431 25 8 0 -6.652617 -2.373576 -1.380134 26 8 0 0.563959 0.066816 2.071478 27 8 0 2.988323 -3.182190 0.667438 28 8 0 -7.394440 4.260181 -0.175488 29 8 0 -4.534168 0.944102 -1.474810 30 8 0 1.857031 2.570349 1.267893 31 8 0 0.115335 0.398462 -0.520828 32 8 0 2.324463 -2.156580 -1.640308 33 8 0 5.280067 -0.770500 0.132302 34 8 0 -4.307309 -0.844877 0.894066 35 8 0 -1.440991 -1.024887 1.029448 36 8 0 3.065800 -0.665084 0.418405 37 8 0 0.881926 -1.862170 0.568739 38 15 0 0.021282 -0.467986 0.672544 39 15 0 2.337531 -1.974304 -0.176680 40 1 0 0.226251 3.429227 -0.705493 41 1 0 1.367679 4.737941 -0.309034 42 1 0 1.576820 3.787949 -1.797611 43 1 0 -8.441900 2.441989 1.534751 44 1 0 -7.560831 0.127235 1.604315 45 1 0 7.497454 -1.480450 1.107761 46 1 0 8.579927 -0.830076 -0.156306 47 1 0 -1.691643 -2.530887 -0.378832 48 1 0 -2.343628 -0.926358 -0.844994 49 1 0 6.496009 -0.273320 -1.490273 50 1 0 -3.403769 -2.611004 1.479546 51 1 0 4.056801 1.520982 1.165129 52 1 0 6.740128 1.054270 1.262853 53 1 0 -3.866980 -3.307443 -1.228656 54 1 0 5.661752 2.084397 -1.385647 55 1 0 -4.938200 -1.224043 -1.694179 56 1 0 -6.300515 -1.436234 1.012426 57 1 0 3.982464 -0.195615 -1.373601 58 1 0 -5.540494 3.193198 -1.432818 59 1 0 3.219074 2.322112 -1.560348 60 1 0 8.086905 -3.120712 -0.435530 61 1 0 8.181926 2.401518 0.218228 62 1 0 -4.586380 -4.605156 0.471207 63 1 0 6.174754 3.875128 -0.345494 64 1 0 -6.983840 -1.809025 -2.093209 65 1 0 0.633799 1.040395 2.112786 66 1 0 3.017243 -3.988491 0.127803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1653490 0.0345870 0.0299267 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5376.1045103377 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.96061958 A.U. after 12 cycles Convg = 0.7384D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023218587 RMS 0.003598024 Step number 13 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.89D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00232 0.00264 0.00287 0.00487 0.00624 Eigenvalues --- 0.00729 0.01208 0.01297 0.01344 0.01349 Eigenvalues --- 0.01362 0.01371 0.01464 0.01483 0.01836 Eigenvalues --- 0.02059 0.02167 0.02310 0.02444 0.02482 Eigenvalues --- 0.02618 0.02623 0.02670 0.02729 0.02740 Eigenvalues --- 0.02805 0.02821 0.02876 0.02961 0.03146 Eigenvalues --- 0.03429 0.03699 0.03772 0.03897 0.04254 Eigenvalues --- 0.04281 0.04415 0.04683 0.04791 0.05057 Eigenvalues --- 0.05088 0.05212 0.05292 0.05315 0.05386 Eigenvalues --- 0.05444 0.05451 0.05485 0.05562 0.05609 Eigenvalues --- 0.05659 0.05697 0.05760 0.05775 0.05997 Eigenvalues --- 0.06071 0.06098 0.06614 0.06929 0.07095 Eigenvalues --- 0.07537 0.07609 0.07632 0.08013 0.08069 Eigenvalues --- 0.08441 0.09413 0.09711 0.10718 0.10894 Eigenvalues --- 0.11440 0.11549 0.12700 0.13054 0.13449 Eigenvalues --- 0.13581 0.13747 0.13975 0.14445 0.14790 Eigenvalues --- 0.15748 0.15820 0.15943 0.15985 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16019 0.16033 0.16168 0.16313 Eigenvalues --- 0.16669 0.17020 0.17242 0.17558 0.18043 Eigenvalues --- 0.18417 0.18528 0.19009 0.19569 0.20022 Eigenvalues --- 0.20417 0.21054 0.21415 0.22005 0.22051 Eigenvalues --- 0.22104 0.22376 0.22892 0.23590 0.24390 Eigenvalues --- 0.24568 0.24633 0.24906 0.25001 0.25100 Eigenvalues --- 0.25306 0.25505 0.26057 0.26225 0.26445 Eigenvalues --- 0.27167 0.27372 0.27465 0.28084 0.28691 Eigenvalues --- 0.29164 0.33674 0.33861 0.34046 0.34065 Eigenvalues --- 0.34124 0.34134 0.34207 0.34230 0.34256 Eigenvalues --- 0.34312 0.34447 0.34525 0.34542 0.34604 Eigenvalues --- 0.34724 0.34795 0.38163 0.38533 0.38700 Eigenvalues --- 0.39151 0.39359 0.41044 0.41457 0.41514 Eigenvalues --- 0.41622 0.41762 0.41778 0.42384 0.45742 Eigenvalues --- 0.48409 0.49011 0.49345 0.50848 0.51102 Eigenvalues --- 0.51302 0.51403 0.51431 0.51510 0.53230 Eigenvalues --- 0.55173 0.56322 0.57926 0.60774 0.61167 Eigenvalues --- 0.62716 0.63930 0.66012 0.71826 0.76773 Eigenvalues --- 0.78997 0.92206 0.93460 0.93898 0.94147 Eigenvalues --- 0.95896 0.96339 0.98643 0.99323 0.99565 Eigenvalues --- 1.01346 19.340601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.53519 -2.53519 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.09811209 RMS(Int)= 0.00156505 Iteration 2 RMS(Cart)= 0.00300434 RMS(Int)= 0.00009783 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00009779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009779 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86659 -0.00016 -0.00059 -0.00078 -0.00137 2.86522 R2 2.06197 0.00111 0.00166 -0.00087 0.00079 2.06276 R3 2.06808 0.00005 -0.00067 0.00108 0.00041 2.06849 R4 2.06944 -0.00023 0.00048 -0.00073 -0.00026 2.06918 R5 2.55054 -0.00041 -0.00023 -0.00018 -0.00042 2.55012 R6 2.74680 0.00056 -0.00105 0.00063 -0.00043 2.74637 R7 2.04242 0.00055 -0.00115 0.00093 -0.00022 2.04220 R8 2.61804 -0.00101 -0.00073 -0.00055 -0.00127 2.61677 R9 2.04732 0.00069 -0.00129 0.00113 -0.00016 2.04716 R10 2.86912 0.00007 -0.00057 0.00036 -0.00021 2.86891 R11 2.68642 -0.00054 -0.00030 -0.00050 -0.00081 2.68561 R12 2.08043 0.00012 -0.00000 0.00017 0.00016 2.08059 R13 2.07585 0.00011 0.00009 0.00017 0.00026 2.07611 R14 2.87038 0.00029 0.00027 0.00087 0.00113 2.87151 R15 2.73008 -0.00008 -0.00306 0.00155 -0.00151 2.72857 R16 2.07281 0.00012 0.00009 0.00020 0.00029 2.07310 R17 2.06742 -0.00012 -0.00020 -0.00009 -0.00029 2.06713 R18 2.66955 -0.00042 -0.00260 0.00070 -0.00191 2.66764 R19 2.30482 -0.00041 0.00030 -0.00019 0.00011 2.30493 R20 2.61236 0.00006 -0.00083 0.00034 -0.00048 2.61188 R21 2.65840 0.00171 -0.00116 0.00142 0.00027 2.65867 R22 2.30474 0.00071 0.00044 0.00043 0.00087 2.30561 R23 2.88649 0.00331 0.00221 0.00072 0.00300 2.88948 R24 2.70058 -0.00060 0.00009 -0.00004 0.00009 2.70067 R25 2.08279 0.00006 0.00007 0.00008 0.00015 2.08294 R26 2.94168 -0.00033 -0.00149 -0.00189 -0.00352 2.93816 R27 2.71867 0.00068 0.00113 0.00095 0.00194 2.72061 R28 2.07452 -0.00016 0.00009 -0.00051 -0.00042 2.07410 R29 2.90891 0.00121 -0.00186 0.00172 -0.00017 2.90874 R30 2.93819 -0.01012 -0.00531 -0.00340 -0.00877 2.92943 R31 2.73297 -0.00012 -0.00048 0.00164 0.00116 2.73414 R32 2.06788 -0.00057 -0.00035 -0.00058 -0.00093 2.06695 R33 2.89110 0.00069 0.00054 0.00079 0.00133 2.89244 R34 2.69191 -0.00000 -0.00061 -0.00021 -0.00082 2.69109 R35 2.07898 0.00005 0.00015 0.00019 0.00035 2.07932 R36 2.90294 -0.00048 -0.00293 -0.00134 -0.00420 2.89873 R37 2.67692 0.00113 0.00061 0.00158 0.00220 2.67912 R38 2.07616 -0.00014 -0.00019 -0.00018 -0.00037 2.07579 R39 2.69607 0.00037 0.00047 0.00046 0.00092 2.69700 R40 2.08323 0.00004 0.00024 -0.00020 0.00004 2.08327 R41 2.90962 0.00061 0.00084 0.00094 0.00195 2.91157 R42 2.66907 -0.00110 -0.00081 -0.00096 -0.00177 2.66730 R43 2.06424 -0.00050 -0.00070 -0.00004 -0.00074 2.06351 R44 2.76026 0.00186 -0.00054 0.00236 0.00181 2.76207 R45 2.66902 0.00039 0.00228 0.00053 0.00287 2.67189 R46 2.07342 0.00025 -0.00051 0.00041 -0.00010 2.07332 R47 2.66287 -0.00079 0.00001 -0.00253 -0.00252 2.66035 R48 2.69079 -0.00802 -0.00437 -0.00048 -0.00485 2.68594 R49 2.07891 0.00001 -0.00009 0.00028 0.00019 2.07911 R50 2.58783 0.00118 -0.00193 -0.00225 -0.00418 2.58366 R51 2.32281 0.00196 0.00059 0.00207 0.00267 2.32547 R52 1.91513 0.00067 -0.00090 0.00077 -0.00013 1.91500 R53 1.91000 0.00055 -0.00048 0.00039 -0.00009 1.90991 R54 1.83076 -0.00010 -0.00008 -0.00004 -0.00011 1.83065 R55 1.83286 0.00009 0.00020 0.00006 0.00026 1.83312 R56 1.83124 -0.00005 0.00000 -0.00000 -0.00000 1.83123 R57 1.82849 -0.00007 0.00005 -0.00016 -0.00012 1.82837 R58 1.82914 0.00017 0.00001 0.00014 0.00014 1.82928 R59 3.01026 -0.00332 -0.00664 -0.00153 -0.00817 3.00210 R60 1.84618 0.00328 -0.00057 0.00334 0.00277 1.84894 R61 3.04419 -0.00146 -0.00452 0.00081 -0.00370 3.04049 R62 1.83427 0.00072 -0.00171 0.00106 -0.00064 1.83362 R63 2.79252 0.00077 -0.00050 0.00094 0.00045 2.79297 R64 2.78733 -0.00004 -0.00063 0.00030 -0.00033 2.78700 R65 3.03286 -0.00243 -0.00433 0.00034 -0.00400 3.02886 R66 3.04625 -0.00567 -0.00435 0.00209 -0.00226 3.04399 R67 3.10239 0.00537 -0.00326 0.00346 0.00020 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-2.99174 0.00421 -0.00649 -0.00503 -0.01144 -3.00318 D83 1.15973 0.00259 -0.00612 -0.00366 -0.00976 1.14998 D84 -0.92719 0.00250 -0.00687 -0.00613 -0.01300 -0.94019 D85 1.24633 0.00172 -0.01083 -0.00576 -0.01655 1.22978 D86 -0.88538 0.00010 -0.01047 -0.00439 -0.01487 -0.90025 D87 -2.97230 0.00000 -0.01122 -0.00686 -0.01811 -2.99041 D88 0.81645 0.00176 0.01856 0.01631 0.03482 0.85127 D89 2.82072 0.00670 0.03254 0.01507 0.04753 2.86825 D90 -1.35584 -0.00132 0.02535 0.01811 0.04344 -1.31239 D91 2.94532 0.00792 0.01180 0.02226 0.03411 2.97944 D92 -1.33359 0.01286 0.02578 0.02102 0.04682 -1.28677 D93 0.77304 0.00484 0.01859 0.02407 0.04273 0.81577 D94 -1.27185 0.00087 0.01754 0.01682 0.03440 -1.23746 D95 0.73242 0.00581 0.03151 0.01559 0.04710 0.77952 D96 2.83905 -0.00221 0.02432 0.01863 0.04301 2.88206 D97 -2.28168 -0.00357 0.01298 -0.00850 0.00438 -2.27730 D98 1.02821 -0.00108 0.00629 -0.00583 0.00037 1.02857 D99 1.86327 -0.00484 0.02274 -0.00831 0.01451 1.87778 D100 -1.11003 -0.00235 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-0.00021 -0.00858 -0.02575 -0.03430 1.41691 D119 -0.66747 -0.00007 -0.01107 -0.02273 -0.03381 -0.70128 D120 -2.85005 -0.00006 -0.01263 -0.02276 -0.03544 -2.88549 D121 -2.69392 -0.00018 -0.00902 -0.02381 -0.03275 -2.72667 D122 1.47059 -0.00004 -0.01151 -0.02079 -0.03226 1.43833 D123 -0.71199 -0.00003 -0.01307 -0.02082 -0.03389 -0.74588 D124 -1.37733 0.00071 0.01161 0.00753 0.01891 -1.35842 D125 2.96356 0.00004 0.01394 0.01122 0.02540 2.98895 D126 0.82450 0.00037 0.01145 0.00964 0.02107 0.84558 D127 -2.43478 0.00055 0.00320 0.01592 0.01908 -2.41571 D128 1.68729 -0.00016 0.00557 0.01761 0.02322 1.71050 D129 -0.36366 0.00055 0.00461 0.01864 0.02326 -0.34041 D130 2.81442 -0.00051 -0.01437 0.00525 -0.00914 2.80528 D131 0.69531 -0.00098 -0.01049 -0.00141 -0.01200 0.68331 D132 -1.39005 -0.00036 -0.01202 0.00226 -0.00975 -1.39980 D133 -1.35702 -0.00017 -0.01356 0.00337 -0.01019 -1.36722 D134 2.80706 -0.00064 -0.00968 -0.00329 -0.01305 2.79400 D135 0.72170 -0.00002 -0.01121 0.00038 -0.01080 0.71089 D136 0.83349 -0.00012 -0.01252 0.00438 -0.00810 0.82539 D137 -1.28562 -0.00059 -0.00864 -0.00228 -0.01096 -1.29658 D138 2.91221 0.00003 -0.01018 0.00139 -0.00871 2.90350 D139 -2.59815 -0.00002 -0.00896 0.00167 -0.00740 -2.60556 D140 1.69925 -0.00013 -0.01103 0.00657 -0.00434 1.69491 D141 -0.45409 -0.00029 -0.00899 0.00290 -0.00609 -0.46018 D142 2.31719 -0.00011 0.00636 -0.00355 0.00288 2.32007 D143 -0.99965 0.00021 0.02006 -0.00425 0.01589 -0.98376 D144 -1.88601 0.00055 0.00680 0.00285 0.00954 -1.87647 D145 1.08034 0.00088 0.02050 0.00215 0.02255 1.10289 D146 0.21845 -0.00012 0.00358 0.00003 0.00363 0.22207 D147 -3.09839 0.00020 0.01728 -0.00067 0.01664 -3.08176 D148 -0.50077 0.00119 0.02046 0.02807 0.04873 -0.45204 D149 -2.69070 -0.00093 0.01883 0.02035 0.03928 -2.65141 D150 1.54622 0.00010 0.02263 0.02341 0.04608 1.59230 D151 -1.02886 -0.00367 -0.00826 -0.01239 -0.02056 -1.04941 D152 -3.08434 0.01428 -0.01223 -0.01152 -0.02370 -3.10804 D153 1.15232 0.00188 -0.01751 -0.01329 -0.03079 1.12153 D154 2.68635 -0.00110 -0.00533 -0.00003 -0.00527 2.68109 D155 -1.50449 -0.00231 -0.00026 -0.00212 -0.00250 -1.50699 D156 0.55685 0.00644 0.00459 -0.00228 0.00234 0.55919 D157 3.00866 0.00504 0.04449 0.02295 0.06744 3.07610 D158 -0.30037 0.00249 0.05070 0.02036 0.07107 -0.22930 D159 -0.04288 0.00223 0.02182 0.01581 0.03761 -0.00527 D160 2.93127 -0.00032 0.02803 0.01321 0.04124 2.97251 D161 0.35915 -0.00411 -0.02965 -0.04213 -0.07177 0.28738 D162 -1.92498 -0.00414 -0.02903 -0.04102 -0.07007 -1.99505 D163 2.54057 -0.00432 -0.02715 -0.03964 -0.06679 2.47379 D164 -0.32873 0.00087 0.00120 0.01215 0.01336 -0.31537 D165 -2.60811 -0.00824 0.00189 0.01755 0.01945 -2.58866 D166 1.87496 0.00998 0.00627 0.01115 0.01740 1.89237 D167 -3.10615 -0.00445 -0.00349 -0.01212 -0.01561 -3.12176 D168 0.85987 0.00038 -0.00026 -0.00906 -0.00931 0.85056 D169 -1.31585 0.00289 -0.00257 -0.00633 -0.00889 -1.32474 D170 1.76093 0.00791 0.00013 0.00776 0.00789 1.76882 D171 -0.49144 0.00327 -0.00304 0.01371 0.01071 -0.48073 D172 -2.72683 0.01498 0.00406 0.01028 0.01429 -2.71254 D173 -1.60764 0.00698 0.01236 0.00029 0.01264 -1.59500 D174 0.63279 0.00400 0.01241 0.00145 0.01386 0.64665 D175 2.82887 0.00475 0.01567 0.00026 0.01594 2.84482 D176 2.64123 0.00191 -0.00211 -0.00913 -0.01125 2.62998 D177 -1.45418 0.00923 0.00275 -0.01222 -0.00946 -1.46364 D178 0.79512 0.00101 -0.00828 -0.01045 -0.01873 0.77638 Item Value Threshold Converged? Maximum Force 0.023219 0.002500 NO RMS Force 0.003598 0.001667 NO Maximum Displacement 0.657609 0.010000 NO RMS Displacement 0.098788 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073304 3.567096 -0.615060 2 6 0 -7.544258 2.191266 0.822327 3 6 0 -7.101949 0.917206 0.869160 4 6 0 7.596643 -1.231176 -0.008699 5 6 0 -2.227870 -1.648606 -0.019307 6 6 0 -6.909693 3.147923 -0.068885 7 6 0 -5.362794 1.285379 -0.777979 8 6 0 6.492937 -0.273014 -0.419274 9 6 0 -3.565492 -2.058759 0.573603 10 6 0 4.165899 1.439178 0.106880 11 6 0 6.702174 1.151767 0.094739 12 6 0 -4.459708 -2.886696 -0.391965 13 6 0 5.519847 2.024950 -0.332382 14 6 0 -5.404596 -1.810797 -0.942065 15 6 0 -5.586727 -0.932033 0.310318 16 6 0 4.112238 -0.063615 -0.269694 17 6 0 2.026044 2.713633 0.199051 18 7 0 -5.849185 2.578802 -0.806575 19 7 0 3.096105 2.210869 -0.487585 20 7 0 -6.070361 0.428750 0.085111 21 8 0 7.427140 -2.436607 -0.742126 22 8 0 7.914518 1.676582 -0.437003 23 8 0 -5.241131 -3.836452 0.313226 24 8 0 5.655534 3.333038 0.222021 25 8 0 -6.613740 -2.341491 -1.440659 26 8 0 0.547764 0.039613 2.082170 27 8 0 2.983648 -3.200917 0.680699 28 8 0 -7.205110 4.322062 -0.216668 29 8 0 -4.422597 0.926147 -1.467595 30 8 0 1.872242 2.546125 1.408444 31 8 0 0.112953 0.385052 -0.503735 32 8 0 2.341159 -2.163520 -1.623810 33 8 0 5.269134 -0.751884 0.142336 34 8 0 -4.315945 -0.882419 0.928197 35 8 0 -1.443091 -1.052835 1.036161 36 8 0 3.047270 -0.678581 0.442954 37 8 0 0.872869 -1.886925 0.568338 38 15 0 0.015838 -0.491202 0.682502 39 15 0 2.334524 -1.991702 -0.159050 40 1 0 0.058670 3.188495 -0.478309 41 1 0 1.123177 4.592420 -0.235104 42 1 0 1.300869 3.578762 -1.686052 43 1 0 -8.361077 2.527316 1.445030 44 1 0 -7.548807 0.184987 1.530779 45 1 0 7.524090 -1.399820 1.076888 46 1 0 8.561291 -0.752295 -0.225763 47 1 0 -1.701134 -2.533440 -0.397602 48 1 0 -2.363662 -0.922992 -0.826534 49 1 0 6.434379 -0.268365 -1.519953 50 1 0 -3.390359 -2.646080 1.484114 51 1 0 4.057224 1.518307 1.192371 52 1 0 6.736959 1.126112 1.194220 53 1 0 -3.880021 -3.364262 -1.193531 54 1 0 5.540868 2.077564 -1.433344 55 1 0 -4.864160 -1.231386 -1.693457 56 1 0 -6.329249 -1.413063 0.959178 57 1 0 3.951757 -0.196298 -1.350026 58 1 0 -5.353869 3.203968 -1.431681 59 1 0 3.065603 2.267124 -1.496239 60 1 0 8.109006 -3.058518 -0.447613 61 1 0 8.099337 2.490305 0.057654 62 1 0 -4.672200 -4.586662 0.542476 63 1 0 6.036966 3.907630 -0.456563 64 1 0 -6.910594 -1.766075 -2.160259 65 1 0 0.671932 1.009871 2.104223 66 1 0 3.034734 -3.997111 0.128461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1650975 0.0351961 0.0303959 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5396.1702926617 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.96456449 A.U. after 12 cycles Convg = 0.8081D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026242042 RMS 0.003365311 Step number 14 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.91D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00232 0.00262 0.00293 0.00494 0.00603 Eigenvalues --- 0.00685 0.01218 0.01275 0.01344 0.01348 Eigenvalues --- 0.01362 0.01384 0.01462 0.01482 0.01855 Eigenvalues --- 0.02074 0.02186 0.02324 0.02455 0.02483 Eigenvalues --- 0.02618 0.02646 0.02670 0.02727 0.02773 Eigenvalues --- 0.02813 0.02826 0.02876 0.02990 0.03155 Eigenvalues --- 0.03375 0.03709 0.03776 0.04049 0.04256 Eigenvalues --- 0.04273 0.04452 0.04682 0.04796 0.05020 Eigenvalues --- 0.05103 0.05189 0.05289 0.05314 0.05398 Eigenvalues --- 0.05446 0.05464 0.05524 0.05559 0.05594 Eigenvalues --- 0.05670 0.05720 0.05764 0.05805 0.05998 Eigenvalues --- 0.06062 0.06084 0.06617 0.07028 0.07073 Eigenvalues --- 0.07523 0.07616 0.07827 0.08008 0.08285 Eigenvalues --- 0.08483 0.09426 0.09658 0.10738 0.10897 Eigenvalues --- 0.11488 0.11541 0.12685 0.13054 0.13464 Eigenvalues --- 0.13583 0.13742 0.14017 0.14427 0.14764 Eigenvalues --- 0.15767 0.15828 0.15958 0.15984 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16019 0.16053 0.16152 0.16288 Eigenvalues --- 0.16658 0.17060 0.17254 0.17539 0.18049 Eigenvalues --- 0.18381 0.18555 0.19032 0.19566 0.19985 Eigenvalues --- 0.20403 0.20968 0.21452 0.22022 0.22050 Eigenvalues --- 0.22175 0.22384 0.22930 0.23690 0.24458 Eigenvalues --- 0.24592 0.24655 0.24928 0.25001 0.25198 Eigenvalues --- 0.25290 0.25477 0.26120 0.26232 0.27132 Eigenvalues --- 0.27220 0.27443 0.28029 0.28113 0.28690 Eigenvalues --- 0.29131 0.33673 0.33862 0.34047 0.34065 Eigenvalues --- 0.34124 0.34134 0.34207 0.34231 0.34257 Eigenvalues --- 0.34311 0.34474 0.34528 0.34555 0.34601 Eigenvalues --- 0.34724 0.34904 0.38140 0.38590 0.38665 Eigenvalues --- 0.39178 0.39388 0.40720 0.41487 0.41513 Eigenvalues --- 0.41621 0.41753 0.41823 0.42380 0.45977 Eigenvalues --- 0.48410 0.49019 0.49481 0.50966 0.51106 Eigenvalues --- 0.51302 0.51403 0.51431 0.51510 0.53609 Eigenvalues --- 0.55377 0.56385 0.58059 0.60775 0.61177 Eigenvalues --- 0.62773 0.63946 0.66015 0.72698 0.76961 Eigenvalues --- 0.79072 0.92207 0.93517 0.93972 0.94059 Eigenvalues --- 0.95978 0.96280 0.98700 0.99327 0.99526 Eigenvalues --- 1.01551 19.261431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.751 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.11375 -2.11375 Cosine: 0.751 > 0.500 Length: 1.332 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.13505812 RMS(Int)= 0.00218193 Iteration 2 RMS(Cart)= 0.00516368 RMS(Int)= 0.00027338 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00027336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86522 -0.00005 -0.00133 -0.00003 -0.00136 2.86386 R2 2.06276 0.00037 0.00077 -0.00051 0.00026 2.06302 R3 2.06849 0.00023 0.00040 0.00028 0.00068 2.06917 R4 2.06918 -0.00040 -0.00025 -0.00079 -0.00104 2.06814 R5 2.55012 -0.00018 -0.00041 0.00010 -0.00030 2.54982 R6 2.74637 0.00074 -0.00042 0.00076 0.00033 2.74670 R7 2.04220 0.00065 -0.00021 0.00052 0.00031 2.04251 R8 2.61677 -0.00037 -0.00124 0.00049 -0.00074 2.61603 R9 2.04716 0.00074 -0.00016 0.00047 0.00031 2.04748 R10 2.86891 0.00015 -0.00021 0.00027 0.00006 2.86897 R11 2.68561 -0.00032 -0.00078 0.00002 -0.00076 2.68485 R12 2.08059 0.00006 0.00016 -0.00006 0.00009 2.08069 R13 2.07611 0.00009 0.00025 0.00011 0.00036 2.07647 R14 2.87151 0.00044 0.00110 0.00146 0.00256 2.87407 R15 2.72857 0.00052 -0.00147 0.00108 -0.00039 2.72818 R16 2.07310 0.00011 0.00028 0.00009 0.00037 2.07347 R17 2.06713 -0.00009 -0.00029 -0.00023 -0.00051 2.06662 R18 2.66764 0.00023 -0.00186 0.00073 -0.00114 2.66650 R19 2.30493 -0.00035 0.00011 -0.00020 -0.00009 2.30484 R20 2.61188 0.00020 -0.00047 0.00012 -0.00034 2.61154 R21 2.65867 0.00084 0.00026 -0.00112 -0.00085 2.65782 R22 2.30561 0.00078 0.00085 0.00043 0.00128 2.30689 R23 2.88948 0.00322 0.00292 0.00023 0.00324 2.89272 R24 2.70067 -0.00028 0.00009 0.00006 0.00018 2.70085 R25 2.08294 0.00001 0.00014 -0.00007 0.00008 2.08302 R26 2.93816 -0.00061 -0.00343 -0.00397 -0.00781 2.93035 R27 2.72061 0.00045 0.00189 0.00059 0.00206 2.72267 R28 2.07410 -0.00017 -0.00041 -0.00036 -0.00077 2.07333 R29 2.90874 0.00075 -0.00017 -0.00017 -0.00037 2.90837 R30 2.92943 -0.00904 -0.00854 -0.00024 -0.00886 2.92056 R31 2.73414 0.00054 0.00114 0.00117 0.00231 2.73644 R32 2.06695 -0.00036 -0.00091 -0.00001 -0.00092 2.06603 R33 2.89244 0.00087 0.00130 -0.00001 0.00131 2.89374 R34 2.69109 -0.00025 -0.00080 -0.00115 -0.00195 2.68914 R35 2.07932 0.00008 0.00034 0.00021 0.00054 2.07987 R36 2.89873 -0.00019 -0.00410 -0.00143 -0.00534 2.89340 R37 2.67912 0.00063 0.00214 -0.00014 0.00200 2.68112 R38 2.07579 -0.00004 -0.00036 0.00009 -0.00027 2.07551 R39 2.69700 0.00003 0.00090 -0.00005 0.00085 2.69785 R40 2.08327 -0.00003 0.00004 -0.00015 -0.00011 2.08316 R41 2.91157 0.00034 0.00190 0.00064 0.00302 2.91459 R42 2.66730 -0.00063 -0.00172 -0.00005 -0.00177 2.66553 R43 2.06351 -0.00022 -0.00072 0.00046 -0.00026 2.06325 R44 2.76207 0.00132 0.00177 0.00030 0.00207 2.76414 R45 2.67189 -0.00001 0.00279 0.00046 0.00340 2.67529 R46 2.07332 0.00007 -0.00010 -0.00074 -0.00084 2.07248 R47 2.66035 -0.00067 -0.00246 0.00100 -0.00147 2.65888 R48 2.68594 -0.00630 -0.00473 0.00082 -0.00391 2.68203 R49 2.07911 0.00010 0.00019 0.00008 0.00027 2.07938 R50 2.58366 0.00077 -0.00407 -0.00234 -0.00641 2.57725 R51 2.32547 0.00266 0.00260 0.00160 0.00419 2.32967 R52 1.91500 0.00073 -0.00012 0.00039 0.00027 1.91527 R53 1.90991 0.00045 -0.00009 0.00018 0.00009 1.91000 R54 1.83065 -0.00005 -0.00011 0.00001 -0.00011 1.83054 R55 1.83312 0.00013 0.00025 0.00024 0.00049 1.83361 R56 1.83123 0.00005 -0.00000 0.00013 0.00013 1.83136 R57 1.82837 -0.00009 -0.00011 -0.00020 -0.00031 1.82806 R58 1.82928 0.00015 0.00014 -0.00002 0.00012 1.82940 R59 3.00210 -0.00035 -0.00796 -0.00122 -0.00917 2.99292 R60 1.84894 0.00441 0.00270 0.00381 0.00651 1.85546 R61 3.04049 -0.00043 -0.00361 0.00082 -0.00279 3.03769 R62 1.83362 0.00111 -0.00063 0.00066 0.00003 1.83365 R63 2.79297 0.00121 0.00044 0.00113 0.00156 2.79453 R64 2.78700 0.00047 -0.00032 0.00056 0.00023 2.78724 R65 3.02886 -0.00150 -0.00389 -0.00009 -0.00399 3.02487 R66 3.04399 -0.00434 -0.00220 0.00187 -0.00034 3.04365 R67 3.10259 0.00609 0.00019 0.00359 0.00379 3.10638 R68 3.09160 -0.00711 -0.00590 -0.00066 -0.00656 3.08504 A1 1.89819 -0.00057 -0.00245 -0.00163 -0.00408 1.89411 A2 1.88836 0.00053 0.00138 0.00268 0.00405 1.89242 A3 1.98295 -0.00001 0.00142 -0.00110 0.00031 1.98327 A4 1.90049 -0.00043 -0.00487 0.00139 -0.00348 1.89701 A5 1.89591 0.00024 0.00334 -0.00332 0.00001 1.89592 A6 1.89660 0.00022 0.00086 0.00212 0.00297 1.89957 A7 2.09399 0.00017 0.00082 -0.00015 0.00065 2.09464 A8 2.11920 0.00009 0.00011 0.00035 0.00046 2.11966 A9 2.06994 -0.00026 -0.00092 -0.00021 -0.00112 2.06882 A10 2.16224 0.00017 -0.00073 -0.00007 -0.00080 2.16144 A11 2.12249 0.00036 0.00331 -0.00031 0.00300 2.12549 A12 1.99838 -0.00053 -0.00259 0.00040 -0.00219 1.99620 A13 1.88499 0.00012 0.00008 0.00016 0.00024 1.88522 A14 1.89170 0.00004 0.00117 -0.00090 0.00027 1.89197 A15 1.88578 -0.00007 -0.00110 0.00072 -0.00038 1.88540 A16 1.95096 -0.00004 0.00042 -0.00042 -0.00001 1.95095 A17 1.95248 -0.00002 -0.00002 0.00054 0.00052 1.95300 A18 1.89593 -0.00003 -0.00054 -0.00011 -0.00065 1.89528 A19 1.88031 -0.00065 -0.00214 -0.00284 -0.00498 1.87533 A20 1.91719 0.00030 0.00023 0.00152 0.00174 1.91893 A21 1.93661 0.00021 0.00139 0.00156 0.00295 1.93957 A22 1.90065 0.00011 0.00089 -0.00089 -0.00000 1.90064 A23 1.91049 0.00012 -0.00022 -0.00071 -0.00092 1.90957 A24 1.91789 -0.00009 -0.00019 0.00122 0.00103 1.91892 A25 1.96394 -0.00026 0.00019 -0.00030 -0.00012 1.96382 A26 2.21706 0.00005 -0.00055 0.00036 -0.00019 2.21687 A27 2.10219 0.00021 0.00036 -0.00006 0.00031 2.10249 A28 1.98832 -0.00000 0.00084 -0.00003 0.00079 1.98911 A29 2.13533 -0.00074 -0.00375 0.00224 -0.00153 2.13380 A30 2.15919 0.00074 0.00272 -0.00208 0.00062 2.15982 A31 1.97980 0.00011 -0.00103 -0.00031 -0.00127 1.97853 A32 1.88052 0.00086 0.00048 0.00077 0.00127 1.88179 A33 1.88740 -0.00047 -0.00048 0.00006 -0.00044 1.88697 A34 1.87266 -0.00186 0.00337 -0.00098 0.00232 1.87499 A35 1.91668 0.00085 -0.00100 0.00037 -0.00065 1.91603 A36 1.92659 0.00054 -0.00135 0.00009 -0.00123 1.92536 A37 1.99072 0.00024 0.00359 0.00012 0.00440 1.99512 A38 1.91178 0.00053 0.00183 0.00187 0.00436 1.91614 A39 1.90463 -0.00030 -0.00143 -0.00176 -0.00363 1.90100 A40 1.86321 -0.00059 -0.00626 -0.00209 -0.01004 1.85317 A41 1.89864 0.00032 0.00365 0.00437 0.00829 1.90693 A42 1.89239 -0.00023 -0.00166 -0.00266 -0.00383 1.88857 A43 1.90715 0.00045 -0.00777 0.00235 -0.00567 1.90149 A44 1.90727 0.00760 0.00883 0.00042 0.00923 1.91650 A45 1.92099 0.00035 -0.00032 0.00001 -0.00021 1.92077 A46 1.97322 -0.00718 -0.00931 -0.00207 -0.01118 1.96204 A47 1.88365 0.00027 0.00885 -0.00022 0.00865 1.89230 A48 1.87099 -0.00154 -0.00004 -0.00054 -0.00061 1.87038 A49 1.90929 -0.00058 0.00148 0.00056 0.00189 1.91118 A50 1.91174 0.00051 -0.00001 -0.00046 -0.00041 1.91133 A51 1.89495 -0.00021 -0.00148 0.00048 -0.00096 1.89398 A52 1.92109 -0.00000 0.00104 -0.00048 0.00058 1.92167 A53 1.89290 0.00039 -0.00085 -0.00054 -0.00133 1.89156 A54 1.93348 -0.00012 -0.00019 0.00046 0.00024 1.93372 A55 1.77572 0.00061 -0.00169 -0.00020 -0.00351 1.77221 A56 1.94424 -0.00024 -0.00320 -0.00110 -0.00403 1.94021 A57 1.96186 -0.00013 0.00283 0.00187 0.00524 1.96710 A58 1.88466 -0.00020 -0.00494 -0.00309 -0.00769 1.87697 A59 1.94800 -0.00027 0.00548 0.00187 0.00793 1.95593 A60 1.94184 0.00023 0.00107 0.00042 0.00120 1.94305 A61 1.96355 -0.00052 -0.00434 -0.00049 -0.00496 1.95858 A62 1.89819 0.00065 0.00245 0.00140 0.00389 1.90208 A63 1.89646 -0.00028 0.00188 -0.00055 0.00134 1.89780 A64 1.91881 0.00115 -0.00039 -0.00079 -0.00107 1.91774 A65 1.86626 -0.00099 -0.00010 0.00038 0.00026 1.86652 A66 1.92025 -0.00006 0.00054 0.00002 0.00053 1.92078 A67 1.75316 -0.00010 -0.00304 0.00179 -0.00220 1.75096 A68 1.97214 0.00038 0.00030 -0.00049 0.00018 1.97232 A69 1.89028 -0.00032 0.00026 -0.00026 0.00016 1.89044 A70 1.98265 -0.00029 0.00103 -0.00154 -0.00005 1.98260 A71 1.89146 0.00041 0.00013 0.00210 0.00231 1.89377 A72 1.96104 -0.00008 0.00092 -0.00117 -0.00045 1.96059 A73 2.03183 0.00092 0.00766 -0.00519 0.00299 2.03482 A74 1.84314 -0.00016 0.00286 0.00411 0.00602 1.84916 A75 1.88668 -0.00047 -0.00270 -0.00033 -0.00301 1.88367 A76 1.90928 -0.00009 -0.00325 -0.00122 -0.00408 1.90520 A77 1.84977 -0.00009 -0.00276 0.00299 0.00006 1.84984 A78 1.94465 -0.00013 -0.00202 -0.00043 -0.00229 1.94236 A79 1.95455 0.00183 -0.00245 -0.00014 -0.00294 1.95161 A80 1.90030 -0.02218 -0.00270 -0.00082 -0.00339 1.89691 A81 1.93959 0.00339 -0.00505 -0.00027 -0.00533 1.93426 A82 1.83119 0.01263 0.01264 0.00197 0.01469 1.84588 A83 1.92655 -0.00049 -0.00210 -0.00047 -0.00252 1.92403 A84 1.90801 0.00494 0.00078 -0.00016 0.00053 1.90854 A85 2.01433 0.00060 0.00138 0.00175 0.00292 2.01725 A86 2.12442 0.00044 0.00077 0.00099 0.00156 2.12598 A87 2.14281 -0.00092 -0.00020 -0.00310 -0.00350 2.13931 A88 2.25343 0.00003 -0.00067 0.00018 -0.00050 2.25293 A89 2.02732 -0.00001 0.00006 0.00027 0.00034 2.02766 A90 2.00212 -0.00002 0.00061 -0.00045 0.00017 2.00228 A91 2.17546 -0.00637 -0.00424 0.00059 -0.00366 2.17180 A92 2.05110 0.00324 0.00028 0.00099 0.00126 2.05236 A93 2.04555 0.00274 0.00443 -0.00113 0.00330 2.04885 A94 2.10277 -0.00010 -0.00001 0.00048 0.00043 2.10320 A95 2.08021 -0.00089 0.00072 0.00181 0.00249 2.08270 A96 2.08860 0.00102 0.00119 -0.00231 -0.00118 2.08743 A97 1.87935 0.00008 0.00059 0.00014 0.00073 1.88008 A98 1.85557 -0.00015 -0.00215 -0.00064 -0.00279 1.85278 A99 1.88883 0.00000 0.00157 -0.00067 0.00090 1.88973 A100 1.88530 0.00034 0.00212 0.00071 0.00283 1.88813 A101 1.87738 0.00028 0.00034 0.00154 0.00187 1.87925 A102 1.97544 -0.00471 -0.00250 -0.00709 -0.00959 1.96585 A103 1.91866 -0.00024 -0.00279 -0.00121 -0.00400 1.91466 A104 2.00962 -0.00126 -0.00601 -0.00093 -0.00704 2.00258 A105 1.90942 0.00052 0.00581 0.00436 0.00693 1.91635 A106 2.06919 0.00086 0.00269 0.00047 0.00316 2.07235 A107 2.09077 0.02624 -0.00540 0.00029 -0.00511 2.08566 A108 2.15523 -0.01877 -0.00074 0.00607 0.00533 2.16057 A109 2.07949 -0.00538 -0.00406 -0.00241 -0.00649 2.07300 A110 1.80026 0.00145 -0.00415 -0.00281 -0.00692 1.79334 A111 1.74216 0.00660 0.00838 0.00879 0.01718 1.75934 A112 2.03158 0.00220 0.00393 0.00266 0.00657 2.03815 A113 1.99753 -0.00227 0.00042 -0.00203 -0.00159 1.99593 A114 1.76461 -0.00141 -0.00439 -0.00378 -0.00814 1.75647 A115 2.01417 -0.00153 -0.00204 -0.00052 -0.00255 2.01162 A116 1.81222 0.00302 0.00608 -0.00083 0.00524 1.81747 A117 1.74826 0.01002 0.00473 -0.00064 0.00408 1.75233 A118 2.05348 0.00634 -0.00719 -0.00086 -0.00805 2.04543 A119 2.04099 0.00241 0.00135 -0.00045 0.00089 2.04188 A120 1.74868 -0.02160 -0.00079 0.00370 0.00288 1.75156 D1 2.23153 -0.00112 -0.01589 -0.00825 -0.02416 2.20737 D2 -0.96959 0.00104 0.01279 -0.01497 -0.00216 -0.97175 D3 -1.98982 -0.00165 -0.02230 -0.00599 -0.02831 -2.01814 D4 1.09225 0.00051 0.00639 -0.01271 -0.00631 1.08593 D5 0.11780 -0.00100 -0.01933 -0.00212 -0.02147 0.09634 D6 -3.08331 0.00115 0.00935 -0.00884 0.00053 -3.08278 D7 -0.02438 -0.00002 -0.00105 0.00046 -0.00058 -0.02496 D8 3.13069 -0.00006 -0.00038 -0.00095 -0.00132 3.12937 D9 3.12903 -0.00001 -0.00117 0.00111 -0.00005 3.12898 D10 0.00091 -0.00005 -0.00049 -0.00030 -0.00079 0.00012 D11 -0.00309 0.00008 0.00613 -0.00031 0.00582 0.00273 D12 3.13768 0.00009 0.00376 0.00261 0.00637 -3.13914 D13 3.12702 0.00006 0.00625 -0.00093 0.00532 3.13233 D14 -0.01540 0.00008 0.00388 0.00198 0.00587 -0.00954 D15 0.06041 -0.00015 -0.00657 -0.00141 -0.00798 0.05244 D16 3.03842 0.00014 0.00634 -0.00175 0.00460 3.04302 D17 -3.09379 -0.00010 -0.00716 -0.00009 -0.00725 -3.10104 D18 -0.11578 0.00019 0.00575 -0.00043 0.00533 -0.11045 D19 -2.95380 -0.00082 0.00627 -0.00871 -0.00245 -2.95625 D20 1.25915 0.00085 0.00237 -0.00782 -0.00542 1.25373 D21 -0.82341 -0.00000 0.00397 -0.00839 -0.00443 -0.82784 D22 1.21271 -0.00087 0.00504 -0.00776 -0.00274 1.20997 D23 -0.85753 0.00081 0.00114 -0.00688 -0.00571 -0.86324 D24 -2.94008 -0.00005 0.00274 -0.00745 -0.00472 -2.94480 D25 -0.83872 -0.00081 0.00565 -0.00755 -0.00191 -0.84063 D26 -2.90896 0.00086 0.00175 -0.00666 -0.00488 -2.91384 D27 1.29167 0.00001 0.00335 -0.00723 -0.00389 1.28778 D28 -3.09766 -0.00003 0.00090 0.00217 0.00306 -3.09460 D29 -1.01821 0.00007 0.00264 0.00091 0.00354 -1.01466 D30 1.11243 -0.00001 0.00222 0.00085 0.00307 1.11550 D31 -3.00892 -0.00015 0.00297 0.01874 0.02112 -2.98780 D32 1.18747 0.00006 0.00730 0.02000 0.02795 1.21541 D33 -0.88177 0.00021 0.00908 0.02317 0.03219 -0.84958 D34 -0.94093 -0.00023 0.00291 0.01686 0.01919 -0.92174 D35 -3.02773 -0.00003 0.00725 0.01812 0.02601 -3.00172 D36 1.18622 0.00012 0.00902 0.02129 0.03025 1.21647 D37 1.18321 -0.00001 0.00375 0.02046 0.02363 1.20684 D38 -0.90359 0.00020 0.00808 0.02172 0.03045 -0.87314 D39 -2.97283 0.00034 0.00986 0.02489 0.03469 -2.93813 D40 -3.11599 -0.00008 -0.00719 -0.00125 -0.00844 -3.12443 D41 1.08863 -0.00012 -0.00674 -0.00096 -0.00770 1.08093 D42 -1.00846 -0.00014 -0.00692 -0.00148 -0.00839 -1.01685 D43 -0.00605 0.00001 -0.00465 0.00132 -0.00333 -0.00938 D44 -3.11894 -0.00005 -0.00463 0.00116 -0.00345 -3.12239 D45 3.13631 0.00000 -0.00246 -0.00138 -0.00384 3.13247 D46 0.02342 -0.00006 -0.00244 -0.00153 -0.00396 0.01946 D47 0.03854 -0.00016 -0.00215 -0.00221 -0.00435 0.03419 D48 -3.13142 -0.00010 -0.00217 -0.00205 -0.00422 -3.13565 D49 -3.13034 -0.00005 -0.01129 0.00283 -0.00843 -3.13877 D50 -0.01712 0.00002 -0.01132 0.00300 -0.00830 -0.02542 D51 -0.06266 0.00022 0.00772 0.00209 0.00982 -0.05285 D52 -3.03989 0.00011 -0.00520 0.00205 -0.00314 -3.04303 D53 3.10664 0.00013 0.01709 -0.00310 0.01401 3.12065 D54 0.12942 0.00002 0.00417 -0.00315 0.00105 0.13047 D55 -3.11028 -0.00011 0.00998 -0.00271 0.00726 -3.10301 D56 1.06583 -0.00006 0.00780 -0.00218 0.00562 1.07146 D57 -1.04755 -0.00010 0.00895 -0.00276 0.00617 -1.04138 D58 -1.03552 -0.00022 0.01221 -0.00258 0.00963 -1.02589 D59 3.14059 -0.00018 0.01003 -0.00205 0.00799 -3.13460 D60 1.02721 -0.00021 0.01118 -0.00263 0.00854 1.03575 D61 1.05889 -0.00020 0.01203 -0.00284 0.00916 1.06805 D62 -1.04818 -0.00015 0.00985 -0.00231 0.00752 -1.04066 D63 3.12162 -0.00019 0.01100 -0.00289 0.00807 3.12969 D64 -3.01842 0.00062 -0.00484 0.00226 -0.00262 -3.02104 D65 1.12710 0.00107 -0.00583 0.00276 -0.00317 1.12392 D66 -0.96098 0.00086 -0.00589 0.00285 -0.00309 -0.96407 D67 -1.71676 0.00014 0.05498 0.02666 0.08151 -1.63525 D68 2.56206 0.00014 0.06290 0.03077 0.09378 2.65584 D69 0.36911 0.00012 0.06178 0.02963 0.09129 0.46040 D70 0.39723 0.00055 0.05512 0.02761 0.08265 0.47988 D71 -1.60713 0.00055 0.06304 0.03173 0.09492 -1.51221 D72 2.48311 0.00053 0.06192 0.03058 0.09242 2.57553 D73 2.43598 0.00013 0.05171 0.02561 0.07698 2.51295 D74 0.43161 0.00013 0.05962 0.02973 0.08925 0.52086 D75 -1.76133 0.00011 0.05850 0.02858 0.08675 -1.67458 D76 2.19433 -0.00056 -0.06244 -0.04159 -0.10398 2.09036 D77 0.03084 -0.00081 -0.06397 -0.04154 -0.10561 -0.07477 D78 -2.01204 -0.00075 -0.06408 -0.04420 -0.10811 -2.12015 D79 -0.83577 0.00055 -0.02205 0.00409 -0.01783 -0.85360 D80 -2.96580 -0.00102 -0.02041 0.00442 -0.01592 -2.98172 D81 1.22722 -0.00117 -0.02357 0.00390 -0.01963 1.20759 D82 -3.00318 0.00421 -0.01115 0.00485 -0.00619 -3.00937 D83 1.14998 0.00263 -0.00951 0.00518 -0.00429 1.14569 D84 -0.94019 0.00249 -0.01267 0.00466 -0.00800 -0.94819 D85 1.22978 0.00136 -0.01613 0.00524 -0.01083 1.21895 D86 -0.90025 -0.00021 -0.01449 0.00557 -0.00893 -0.90917 D87 -2.99041 -0.00036 -0.01765 0.00505 -0.01264 -3.00305 D88 0.85127 0.00165 0.03394 -0.00311 0.03078 0.88205 D89 2.86825 0.00456 0.04632 -0.00128 0.04495 2.91320 D90 -1.31239 -0.00160 0.04233 -0.00219 0.04013 -1.27226 D91 2.97944 0.00684 0.03325 -0.00228 0.03103 3.01047 D92 -1.28677 0.00975 0.04563 -0.00046 0.04521 -1.24157 D93 0.81577 0.00359 0.04165 -0.00136 0.04039 0.85616 D94 -1.23746 0.00081 0.03352 -0.00433 0.02922 -1.20823 D95 0.77952 0.00373 0.04590 -0.00251 0.04340 0.82292 D96 2.88206 -0.00244 0.04192 -0.00341 0.03858 2.92064 D97 -2.27730 -0.00466 0.00427 -0.00764 -0.00351 -2.28082 D98 1.02857 -0.00211 0.00036 -0.01087 -0.01064 1.01793 D99 1.87778 -0.00583 0.01414 -0.00955 0.00472 1.88250 D100 -1.09953 -0.00328 0.01023 -0.01277 -0.00241 -1.10194 D101 -0.19586 -0.00094 0.00869 -0.00770 0.00100 -0.19486 D102 3.11002 0.00161 0.00479 -0.01093 -0.00613 3.10389 D103 0.95108 -0.00129 0.00031 -0.00171 -0.00146 0.94962 D104 3.06938 0.00000 0.00021 -0.00080 -0.00059 3.06879 D105 -1.12961 -0.00001 0.00058 -0.00099 -0.00040 -1.13001 D106 3.05245 -0.00103 0.00186 -0.00222 -0.00041 3.05205 D107 -1.11243 0.00026 0.00177 -0.00131 0.00046 -1.11197 D108 0.97177 0.00025 0.00214 -0.00150 0.00065 0.97242 D109 -1.11293 -0.00093 0.00173 -0.00229 -0.00060 -1.11352 D110 1.00538 0.00036 0.00164 -0.00139 0.00027 1.00564 D111 3.08957 0.00035 0.00201 -0.00158 0.00046 3.09003 D112 -2.93474 -0.00046 -0.02145 -0.01573 -0.03724 -2.97198 D113 1.24855 -0.00006 -0.02391 -0.01583 -0.03968 1.20887 D114 -0.84483 -0.00046 -0.02341 -0.01514 -0.03855 -0.88338 D115 -0.63101 -0.00012 -0.02701 -0.00538 -0.03210 -0.66311 D116 -2.74920 0.00011 -0.02653 -0.00442 -0.03079 -2.77999 D117 1.34978 0.00018 -0.02812 -0.00235 -0.03045 1.31932 D118 1.41691 -0.00018 -0.03343 -0.00796 -0.04129 1.37562 D119 -0.70128 0.00005 -0.03295 -0.00700 -0.03998 -0.74126 D120 -2.88549 0.00012 -0.03454 -0.00493 -0.03964 -2.92513 D121 -2.72667 -0.00020 -0.03192 -0.00834 -0.03997 -2.76663 D122 1.43833 0.00003 -0.03143 -0.00737 -0.03865 1.39968 D123 -0.74588 0.00010 -0.03303 -0.00531 -0.03832 -0.78420 D124 -1.35842 0.00058 0.01842 0.01172 0.02944 -1.32898 D125 2.98895 0.00008 0.02475 0.01420 0.03967 3.02863 D126 0.84558 0.00041 0.02054 0.01367 0.03419 0.87977 D127 -2.41571 0.00054 0.01859 0.02689 0.04543 -2.37027 D128 1.71050 0.00001 0.02263 0.02708 0.04974 1.76024 D129 -0.34041 0.00056 0.02266 0.02708 0.04975 -0.29066 D130 2.80528 -0.00040 -0.00891 -0.02186 -0.03087 2.77440 D131 0.68331 -0.00074 -0.01169 -0.02011 -0.03211 0.65120 D132 -1.39980 -0.00026 -0.00950 -0.02163 -0.03111 -1.43091 D133 -1.36722 -0.00015 -0.00993 -0.02208 -0.03204 -1.39926 D134 2.79400 -0.00050 -0.01272 -0.02032 -0.03328 2.76073 D135 0.71089 -0.00002 -0.01053 -0.02184 -0.03228 0.67861 D136 0.82539 -0.00014 -0.00789 -0.02309 -0.03087 0.79452 D137 -1.29658 -0.00049 -0.01068 -0.02134 -0.03211 -1.32868 D138 2.90350 -0.00001 -0.00849 -0.02286 -0.03111 2.87239 D139 -2.60556 -0.00010 -0.00722 0.00137 -0.00619 -2.61175 D140 1.69491 -0.00003 -0.00423 0.00042 -0.00348 1.69143 D141 -0.46018 -0.00029 -0.00593 -0.00026 -0.00619 -0.46637 D142 2.32007 -0.00012 0.00281 0.00411 0.00718 2.32725 D143 -0.98376 0.00006 0.01549 0.00404 0.01979 -0.96397 D144 -1.87647 0.00023 0.00930 0.00500 0.01398 -1.86249 D145 1.10289 0.00041 0.02198 0.00492 0.02659 1.12948 D146 0.22207 -0.00003 0.00353 0.00555 0.00912 0.23120 D147 -3.08176 0.00015 0.01621 0.00547 0.02173 -3.06002 D148 -0.45204 0.00091 0.04749 0.03878 0.08675 -0.36528 D149 -2.65141 -0.00006 0.03828 0.04322 0.08172 -2.56969 D150 1.59230 0.00019 0.04490 0.04056 0.08550 1.67780 D151 -1.04941 -0.00338 -0.02003 0.00030 -0.01960 -1.06902 D152 -3.10804 0.01463 -0.02310 0.00017 -0.02284 -3.13088 D153 1.12153 0.00200 -0.03000 -0.00050 -0.03047 1.09106 D154 2.68109 -0.00193 -0.00513 0.00559 0.00057 2.68166 D155 -1.50699 -0.00406 -0.00244 0.00609 0.00349 -1.50351 D156 0.55919 0.00465 0.00228 0.00653 0.00886 0.56805 D157 3.07610 0.00259 0.06573 -0.00318 0.06251 3.13862 D158 -0.22930 0.00009 0.06926 0.00021 0.06946 -0.15984 D159 -0.00527 0.00036 0.03665 0.00346 0.04013 0.03486 D160 2.97251 -0.00214 0.04019 0.00685 0.04708 3.01959 D161 0.28738 -0.00364 -0.06994 -0.04434 -0.11423 0.17315 D162 -1.99505 -0.00380 -0.06828 -0.04350 -0.11185 -2.10689 D163 2.47379 -0.00452 -0.06508 -0.04134 -0.10641 2.36738 D164 -0.31537 0.00104 0.01302 0.01589 0.02892 -0.28645 D165 -2.58866 -0.00875 0.01895 0.01809 0.03706 -2.55160 D166 1.89237 0.01041 0.01696 0.01457 0.03150 1.92387 D167 -3.12176 -0.00397 -0.01522 -0.01013 -0.02537 3.13605 D168 0.85056 0.00035 -0.00907 -0.00643 -0.01549 0.83506 D169 -1.32474 0.00298 -0.00866 -0.00262 -0.01126 -1.33600 D170 1.76882 0.00682 0.00769 0.00866 0.01633 1.78515 D171 -0.48073 0.00156 0.01044 0.01071 0.02116 -0.45957 D172 -2.71254 0.01178 0.01393 0.00887 0.02280 -2.68973 D173 -1.59500 0.00698 0.01232 -0.00326 0.00899 -1.58601 D174 0.64665 0.00371 0.01351 -0.00113 0.01240 0.65905 D175 2.84482 0.00414 0.01554 -0.00166 0.01392 2.85874 D176 2.62998 0.00067 -0.01097 -0.00484 -0.01581 2.61417 D177 -1.46364 0.00767 -0.00922 -0.00624 -0.01545 -1.47909 D178 0.77638 0.00028 -0.01825 -0.00471 -0.02297 0.75341 Item Value Threshold Converged? Maximum Force 0.026242 0.002500 NO RMS Force 0.003365 0.001667 NO Maximum Displacement 0.770281 0.010000 NO RMS Displacement 0.135540 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889272 3.403350 -0.371910 2 6 0 -7.390800 2.319349 0.673661 3 6 0 -7.023446 1.023486 0.753738 4 6 0 7.566505 -1.199619 -0.130359 5 6 0 -2.262865 -1.642500 0.006927 6 6 0 -6.655331 3.231746 -0.186133 7 6 0 -5.184077 1.278593 -0.802801 8 6 0 6.432734 -0.258073 -0.494996 9 6 0 -3.587495 -2.082259 0.611152 10 6 0 4.115062 1.420783 0.149944 11 6 0 6.647513 1.172814 0.004669 12 6 0 -4.486296 -2.903001 -0.349642 13 6 0 5.432592 2.029973 -0.361575 14 6 0 -5.370605 -1.807909 -0.952219 15 6 0 -5.584872 -0.913315 0.285758 16 6 0 4.064185 -0.071580 -0.248575 17 6 0 1.958072 2.638770 0.382937 18 7 0 -5.593230 2.597157 -0.864585 19 7 0 2.992095 2.170607 -0.373121 20 7 0 -5.978668 0.472332 0.031883 21 8 0 7.379117 -2.411588 -0.847704 22 8 0 7.823249 1.711961 -0.588620 23 8 0 -5.331094 -3.787465 0.369386 24 8 0 5.580925 3.340726 0.184395 25 8 0 -6.569595 -2.307813 -1.501889 26 8 0 0.505639 0.003579 2.132460 27 8 0 2.945893 -3.227831 0.680621 28 8 0 -6.873156 4.420197 -0.352660 29 8 0 -4.236572 0.859473 -1.448414 30 8 0 1.909424 2.490017 1.605769 31 8 0 0.086447 0.394731 -0.440733 32 8 0 2.319603 -2.156950 -1.609289 33 8 0 5.240026 -0.751361 0.118847 34 8 0 -4.357831 -0.925731 0.991752 35 8 0 -1.465566 -1.082909 1.072483 36 8 0 3.014867 -0.699143 0.472138 37 8 0 0.838677 -1.906779 0.574871 38 15 0 -0.012220 -0.508464 0.726041 39 15 0 2.301933 -2.006230 -0.142175 40 1 0 -0.080735 2.954601 -0.149354 41 1 0 0.887111 4.438566 -0.015186 42 1 0 1.033638 3.403719 -1.456761 43 1 0 -8.221150 2.706549 1.247099 44 1 0 -7.544194 0.321225 1.393719 45 1 0 7.546832 -1.362089 0.958462 46 1 0 8.513821 -0.709410 -0.394358 47 1 0 -1.736942 -2.509092 -0.413002 48 1 0 -2.414957 -0.886627 -0.768639 49 1 0 6.326652 -0.258083 -1.592166 50 1 0 -3.388018 -2.673445 1.513626 51 1 0 4.068882 1.489012 1.240131 52 1 0 6.738345 1.150181 1.101299 53 1 0 -3.909859 -3.436760 -1.117181 54 1 0 5.395377 2.080912 -1.462128 55 1 0 -4.779090 -1.252600 -1.682851 56 1 0 -6.392731 -1.352233 0.883659 57 1 0 3.882056 -0.182219 -1.328103 58 1 0 -5.031614 3.187440 -1.467386 59 1 0 2.902088 2.239247 -1.377494 60 1 0 8.079956 -3.024230 -0.579678 61 1 0 7.999823 2.547145 -0.127338 62 1 0 -4.798799 -4.539924 0.668800 63 1 0 5.875999 3.930798 -0.523098 64 1 0 -6.819766 -1.729199 -2.236593 65 1 0 0.715397 0.962778 2.131537 66 1 0 3.023502 -4.005094 0.104974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1639568 0.0361257 0.0311196 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5423.2889201367 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.96757901 A.U. after 12 cycles Convg = 0.9428D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026858447 RMS 0.002800136 Step number 15 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.29D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00232 0.00265 0.00315 0.00498 0.00567 Eigenvalues --- 0.00674 0.01220 0.01232 0.01344 0.01348 Eigenvalues --- 0.01362 0.01404 0.01465 0.01481 0.01854 Eigenvalues --- 0.02075 0.02155 0.02343 0.02453 0.02491 Eigenvalues --- 0.02618 0.02659 0.02671 0.02732 0.02765 Eigenvalues --- 0.02815 0.02840 0.02879 0.02959 0.03130 Eigenvalues --- 0.03404 0.03710 0.03785 0.04091 0.04229 Eigenvalues --- 0.04284 0.04480 0.04683 0.04805 0.05012 Eigenvalues --- 0.05114 0.05172 0.05285 0.05312 0.05426 Eigenvalues --- 0.05448 0.05488 0.05532 0.05562 0.05591 Eigenvalues --- 0.05688 0.05721 0.05758 0.05858 0.05992 Eigenvalues --- 0.06045 0.06080 0.06622 0.07050 0.07162 Eigenvalues --- 0.07579 0.07635 0.07917 0.08014 0.08470 Eigenvalues --- 0.08864 0.09395 0.09602 0.10767 0.10902 Eigenvalues --- 0.11530 0.11537 0.12713 0.12989 0.13522 Eigenvalues --- 0.13590 0.13723 0.14075 0.14448 0.14757 Eigenvalues --- 0.15748 0.15931 0.15972 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16011 0.16033 0.16084 0.16130 0.16221 Eigenvalues --- 0.16762 0.17036 0.17276 0.17560 0.18234 Eigenvalues --- 0.18371 0.18716 0.19281 0.19608 0.20099 Eigenvalues --- 0.20433 0.20889 0.21577 0.22026 0.22051 Eigenvalues --- 0.22187 0.22386 0.22982 0.23790 0.24506 Eigenvalues --- 0.24598 0.24654 0.24948 0.25001 0.25196 Eigenvalues --- 0.25393 0.25427 0.26101 0.26234 0.27157 Eigenvalues --- 0.27230 0.27422 0.28085 0.28686 0.28875 Eigenvalues --- 0.30281 0.33674 0.33862 0.34047 0.34066 Eigenvalues --- 0.34124 0.34135 0.34207 0.34231 0.34257 Eigenvalues --- 0.34311 0.34473 0.34532 0.34585 0.34596 Eigenvalues --- 0.34724 0.35062 0.38053 0.38590 0.38682 Eigenvalues --- 0.39192 0.39413 0.41072 0.41506 0.41556 Eigenvalues --- 0.41620 0.41749 0.41875 0.42670 0.47188 Eigenvalues --- 0.48414 0.49054 0.49603 0.51069 0.51136 Eigenvalues --- 0.51302 0.51403 0.51431 0.51510 0.54031 Eigenvalues --- 0.55631 0.56441 0.58150 0.60775 0.61177 Eigenvalues --- 0.62831 0.63950 0.66015 0.72955 0.77030 Eigenvalues --- 0.79027 0.92213 0.93504 0.93732 0.94099 Eigenvalues --- 0.96064 0.96285 0.98952 0.99336 0.99510 Eigenvalues --- 1.01541 18.901701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.716 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.61582 -0.61582 Cosine: 0.716 > 0.500 Length: 1.397 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.09996178 RMS(Int)= 0.00189634 Iteration 2 RMS(Cart)= 0.00413085 RMS(Int)= 0.00044196 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00044187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86386 0.00038 -0.00084 0.00111 0.00027 2.86413 R2 2.06302 -0.00047 0.00016 -0.00008 0.00008 2.06310 R3 2.06917 0.00026 0.00042 -0.00012 0.00030 2.06946 R4 2.06814 -0.00040 -0.00064 -0.00123 -0.00187 2.06627 R5 2.54982 -0.00003 -0.00019 -0.00023 -0.00042 2.54940 R6 2.74670 0.00051 0.00020 0.00026 0.00045 2.74715 R7 2.04251 0.00055 0.00019 0.00065 0.00085 2.04336 R8 2.61603 -0.00010 -0.00046 -0.00074 -0.00119 2.61484 R9 2.04748 0.00063 0.00019 0.00075 0.00095 2.04842 R10 2.86897 0.00010 0.00004 0.00007 0.00011 2.86907 R11 2.68485 -0.00018 -0.00047 -0.00074 -0.00121 2.68365 R12 2.08069 0.00005 0.00006 0.00018 0.00024 2.08093 R13 2.07647 0.00001 0.00022 -0.00004 0.00019 2.07666 R14 2.87407 0.00063 0.00158 0.00368 0.00526 2.87933 R15 2.72818 0.00133 -0.00024 0.00240 0.00216 2.73034 R16 2.07347 0.00009 0.00023 0.00030 0.00053 2.07399 R17 2.06662 -0.00031 -0.00031 -0.00177 -0.00209 2.06453 R18 2.66650 0.00065 -0.00070 0.00035 -0.00035 2.66614 R19 2.30484 -0.00030 -0.00006 -0.00042 -0.00048 2.30437 R20 2.61154 0.00002 -0.00021 -0.00053 -0.00074 2.61080 R21 2.65782 0.00067 -0.00052 0.00079 0.00027 2.65810 R22 2.30689 0.00065 0.00079 0.00090 0.00169 2.30859 R23 2.89272 0.00245 0.00199 0.00059 0.00261 2.89534 R24 2.70085 -0.00005 0.00011 -0.00086 -0.00074 2.70010 R25 2.08302 -0.00004 0.00005 -0.00006 -0.00001 2.08301 R26 2.93035 -0.00052 -0.00481 -0.00546 -0.01072 2.91962 R27 2.72267 0.00048 0.00127 0.00246 0.00310 2.72577 R28 2.07333 -0.00015 -0.00047 -0.00072 -0.00120 2.07213 R29 2.90837 0.00036 -0.00023 0.00225 0.00201 2.91038 R30 2.92056 -0.00608 -0.00546 -0.00148 -0.00697 2.91359 R31 2.73644 0.00171 0.00142 0.00453 0.00595 2.74239 R32 2.06603 -0.00015 -0.00057 -0.00051 -0.00108 2.06495 R33 2.89374 0.00093 0.00080 0.00021 0.00102 2.89477 R34 2.68914 -0.00025 -0.00120 -0.00150 -0.00270 2.68645 R35 2.07987 0.00009 0.00033 0.00038 0.00071 2.08058 R36 2.89340 0.00053 -0.00329 0.00064 -0.00225 2.89114 R37 2.68112 0.00040 0.00123 0.00173 0.00297 2.68409 R38 2.07551 0.00003 -0.00017 -0.00014 -0.00031 2.07521 R39 2.69785 -0.00014 0.00053 0.00077 0.00130 2.69915 R40 2.08316 -0.00009 -0.00007 -0.00035 -0.00042 2.08274 R41 2.91459 0.00059 0.00186 0.00427 0.00675 2.92134 R42 2.66553 0.00004 -0.00109 -0.00017 -0.00126 2.66427 R43 2.06325 -0.00029 -0.00016 -0.00116 -0.00132 2.06193 R44 2.76414 0.00193 0.00127 0.00665 0.00792 2.77206 R45 2.67529 -0.00020 0.00209 0.00106 0.00319 2.67847 R46 2.07248 -0.00001 -0.00052 -0.00078 -0.00130 2.07118 R47 2.65888 -0.00087 -0.00090 0.00034 -0.00058 2.65830 R48 2.68203 -0.00414 -0.00241 -0.00150 -0.00391 2.67813 R49 2.07938 0.00008 0.00017 -0.00029 -0.00013 2.07925 R50 2.57725 0.00148 -0.00395 -0.00238 -0.00633 2.57092 R51 2.32967 0.00255 0.00258 0.00254 0.00512 2.33479 R52 1.91527 0.00063 0.00017 0.00066 0.00083 1.91609 R53 1.91000 0.00036 0.00006 0.00063 0.00069 1.91069 R54 1.83054 -0.00001 -0.00007 -0.00005 -0.00011 1.83043 R55 1.83361 0.00015 0.00030 0.00053 0.00084 1.83445 R56 1.83136 0.00012 0.00008 0.00024 0.00032 1.83168 R57 1.82806 -0.00009 -0.00019 -0.00033 -0.00052 1.82754 R58 1.82940 0.00008 0.00007 0.00001 0.00009 1.82948 R59 2.99292 0.00352 -0.00565 -0.00303 -0.00868 2.98424 R60 1.85546 0.00438 0.00401 0.00671 0.01072 1.86618 R61 3.03769 0.00041 -0.00172 0.00015 -0.00157 3.03612 R62 1.83365 0.00117 0.00002 0.00084 0.00086 1.83451 R63 2.79453 0.00017 0.00096 0.00043 0.00140 2.79593 R64 2.78724 0.00066 0.00014 0.00048 0.00062 2.78786 R65 3.02487 -0.00086 -0.00246 -0.00212 -0.00457 3.02030 R66 3.04365 -0.00257 -0.00021 0.00224 0.00204 3.04569 R67 3.10638 0.00490 0.00233 0.00519 0.00752 3.11390 R68 3.08504 -0.00554 -0.00404 -0.00549 -0.00953 3.07551 A1 1.89411 0.00016 -0.00252 0.00691 0.00439 1.89850 A2 1.89242 0.00015 0.00250 -0.00243 0.00006 1.89248 A3 1.98327 -0.00020 0.00019 -0.00094 -0.00075 1.98251 A4 1.89701 -0.00008 -0.00215 -0.00406 -0.00620 1.89081 A5 1.89592 -0.00033 0.00001 -0.00397 -0.00396 1.89196 A6 1.89957 0.00031 0.00183 0.00429 0.00611 1.90568 A7 2.09464 -0.00000 0.00040 0.00014 0.00054 2.09517 A8 2.11966 0.00011 0.00029 0.00060 0.00089 2.12055 A9 2.06882 -0.00011 -0.00069 -0.00072 -0.00141 2.06741 A10 2.16144 0.00050 -0.00049 0.00206 0.00156 2.16300 A11 2.12549 -0.00006 0.00185 0.00109 0.00294 2.12843 A12 1.99620 -0.00043 -0.00135 -0.00315 -0.00450 1.99169 A13 1.88522 0.00011 0.00014 0.00040 0.00055 1.88577 A14 1.89197 0.00004 0.00017 0.00101 0.00118 1.89315 A15 1.88540 -0.00008 -0.00023 -0.00116 -0.00139 1.88401 A16 1.95095 -0.00002 -0.00000 0.00043 0.00043 1.95138 A17 1.95300 -0.00003 0.00032 -0.00021 0.00011 1.95311 A18 1.89528 -0.00002 -0.00040 -0.00048 -0.00088 1.89440 A19 1.87533 -0.00058 -0.00307 -0.00516 -0.00822 1.86711 A20 1.91893 0.00019 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0.00061 0.01338 0.01398 -0.18088 D102 3.10389 -0.00038 -0.00378 -0.03498 -0.03874 3.06515 D103 0.94962 -0.00131 -0.00090 -0.00476 -0.00568 0.94395 D104 3.06879 -0.00003 -0.00037 -0.00011 -0.00048 3.06831 D105 -1.13001 -0.00012 -0.00025 -0.00413 -0.00438 -1.13438 D106 3.05205 -0.00103 -0.00025 -0.00282 -0.00309 3.04896 D107 -1.11197 0.00026 0.00028 0.00183 0.00211 -1.10986 D108 0.97242 0.00016 0.00040 -0.00219 -0.00179 0.97063 D109 -1.11352 -0.00098 -0.00037 -0.00265 -0.00303 -1.11656 D110 1.00564 0.00030 0.00016 0.00200 0.00217 1.00781 D111 3.09003 0.00020 0.00028 -0.00203 -0.00173 3.08830 D112 -2.97198 -0.00022 -0.02293 -0.04048 -0.06344 -3.03542 D113 1.20887 -0.00025 -0.02444 -0.04106 -0.06548 1.14339 D114 -0.88338 -0.00046 -0.02374 -0.04109 -0.06483 -0.94821 D115 -0.66311 -0.00014 -0.01977 0.00056 -0.01860 -0.68171 D116 -2.77999 0.00030 -0.01896 0.00630 -0.01233 -2.79231 D117 1.31932 0.00038 -0.01875 0.00917 -0.00947 1.30985 D118 1.37562 -0.00019 -0.02543 -0.00253 -0.02773 1.34788 D119 -0.74126 0.00025 -0.02462 0.00320 -0.02146 -0.76271 D120 -2.92513 0.00033 -0.02441 0.00608 -0.01860 -2.94374 D121 -2.76663 -0.00027 -0.02461 -0.00516 -0.02929 -2.79592 D122 1.39968 0.00017 -0.02380 0.00057 -0.02301 1.37666 D123 -0.78420 0.00026 -0.02360 0.00344 -0.02016 -0.80436 D124 -1.32898 0.00053 0.01813 0.03705 0.05416 -1.27482 D125 3.02863 0.00009 0.02443 0.03606 0.06154 3.09016 D126 0.87977 0.00039 0.02106 0.03616 0.05719 0.93695 D127 -2.37027 0.00056 0.02798 0.06796 0.09592 -2.27435 D128 1.76024 0.00024 0.03063 0.06404 0.09469 1.85493 D129 -0.29066 0.00061 0.03064 0.06897 0.09961 -0.19104 D130 2.77440 0.00028 -0.01901 -0.01704 -0.03617 2.73823 D131 0.65120 -0.00065 -0.01977 -0.04473 -0.06501 0.58619 D132 -1.43091 -0.00002 -0.01916 -0.03020 -0.04930 -1.48021 D133 -1.39926 0.00032 -0.01973 -0.01983 -0.03957 -1.43883 D134 2.76073 -0.00062 -0.02049 -0.04753 -0.06842 2.69231 D135 0.67861 0.00001 -0.01988 -0.03300 -0.05271 0.62591 D136 0.79452 0.00028 -0.01901 -0.02068 -0.03947 0.75505 D137 -1.32868 -0.00066 -0.01977 -0.04838 -0.06831 -1.39699 D138 2.87239 -0.00003 -0.01916 -0.03385 -0.05260 2.81979 D139 -2.61175 -0.00024 -0.00381 -0.00342 -0.00779 -2.61954 D140 1.69143 0.00011 -0.00214 -0.00088 -0.00248 1.68894 D141 -0.46637 -0.00026 -0.00381 -0.00486 -0.00864 -0.47501 D142 2.32725 -0.00042 0.00442 -0.01381 -0.00889 2.31835 D143 -0.96397 -0.00045 0.01219 -0.01113 0.00158 -0.96239 D144 -1.86249 0.00023 0.00861 0.01470 0.02272 -1.83977 D145 1.12948 0.00020 0.01638 0.01739 0.03319 1.16267 D146 0.23120 -0.00016 0.00562 -0.00133 0.00435 0.23555 D147 -3.06002 -0.00019 0.01338 0.00135 0.01482 -3.04520 D148 -0.36528 0.00074 0.05342 0.07172 0.12585 -0.23943 D149 -2.56969 -0.00039 0.05032 0.04563 0.09616 -2.47354 D150 1.67780 0.00008 0.05265 0.05995 0.11251 1.79031 D151 -1.06902 -0.00273 -0.01207 -0.00194 -0.01397 -1.08299 D152 -3.13088 0.01242 -0.01406 0.00186 -0.01218 3.14013 D153 1.09106 0.00178 -0.01876 -0.00115 -0.01990 1.07116 D154 2.68166 -0.00175 0.00035 0.04059 0.04099 2.72265 D155 -1.50351 -0.00448 0.00215 0.03862 0.04069 -1.46282 D156 0.56805 0.00223 0.00545 0.03839 0.04388 0.61193 D157 3.13862 -0.00143 0.03850 -0.02641 0.01203 -3.13254 D158 -0.15984 -0.00284 0.04277 0.02165 0.06444 -0.09540 D159 0.03486 -0.00287 0.02471 -0.04583 -0.02113 0.01373 D160 3.01959 -0.00429 0.02899 0.00223 0.03128 3.05087 D161 0.17315 -0.00263 -0.07035 -0.10428 -0.17456 -0.00141 D162 -2.10689 -0.00328 -0.06888 -0.10666 -0.17566 -2.28255 D163 2.36738 -0.00472 -0.06553 -0.10300 -0.16847 2.19891 D164 -0.28645 0.00105 0.01781 0.03468 0.05249 -0.23396 D165 -2.55160 -0.00835 0.02282 0.03714 0.05998 -2.49162 D166 1.92387 0.01005 0.01940 0.04023 0.05962 1.98349 D167 3.13605 -0.00282 -0.01563 -0.02413 -0.03981 3.09624 D168 0.83506 -0.00010 -0.00954 -0.01773 -0.02727 0.80779 D169 -1.33600 0.00259 -0.00694 -0.00983 -0.01671 -1.35271 D170 1.78515 0.00415 0.01006 0.00793 0.01799 1.80314 D171 -0.45957 -0.00108 0.01303 0.00891 0.02195 -0.43762 D172 -2.68973 0.00560 0.01404 0.00854 0.02257 -2.66716 D173 -1.58601 0.00671 0.00554 0.00821 0.01366 -1.57235 D174 0.65905 0.00349 0.00764 0.00935 0.01697 0.67602 D175 2.85874 0.00362 0.00857 0.01258 0.02126 2.88000 D176 2.61417 -0.00045 -0.00974 -0.00719 -0.01694 2.59723 D177 -1.47909 0.00528 -0.00951 -0.00499 -0.01449 -1.49357 D178 0.75341 -0.00004 -0.01415 -0.00954 -0.02370 0.72971 Item Value Threshold Converged? Maximum Force 0.026858 0.002500 NO RMS Force 0.002800 0.001667 NO Maximum Displacement 0.425012 0.010000 NO RMS Displacement 0.099854 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857986 3.417028 -0.193847 2 6 0 -7.240486 2.428025 0.554597 3 6 0 -6.936457 1.117434 0.654301 4 6 0 7.502247 -1.243249 -0.234067 5 6 0 -2.309407 -1.637231 0.004342 6 6 0 -6.426905 3.302978 -0.273576 7 6 0 -5.025226 1.280504 -0.822470 8 6 0 6.365221 -0.289236 -0.553607 9 6 0 -3.614223 -2.106627 0.635780 10 6 0 4.085413 1.399591 0.188146 11 6 0 6.610710 1.135589 -0.046576 12 6 0 -4.527890 -2.927942 -0.301062 13 6 0 5.390544 2.007606 -0.358552 14 6 0 -5.365885 -1.826339 -0.952914 15 6 0 -5.583559 -0.893320 0.260310 16 6 0 4.010826 -0.080952 -0.235640 17 6 0 1.957211 2.649312 0.512879 18 7 0 -5.369827 2.615762 -0.906702 19 7 0 2.948830 2.168137 -0.284645 20 7 0 -5.887768 0.514536 -0.017580 21 8 0 7.282601 -2.446733 -0.955270 22 8 0 7.768690 1.671722 -0.673163 23 8 0 -5.419106 -3.742165 0.447397 24 8 0 5.576271 3.309519 0.198803 25 8 0 -6.568082 -2.306465 -1.511432 26 8 0 0.426681 0.052321 2.115752 27 8 0 2.889329 -3.233921 0.747825 28 8 0 -6.581019 4.499581 -0.450696 29 8 0 -4.078121 0.819501 -1.441259 30 8 0 1.949242 2.479603 1.736659 31 8 0 0.057877 0.388176 -0.461841 32 8 0 2.316115 -2.198500 -1.569380 33 8 0 5.188341 -0.776505 0.093763 34 8 0 -4.411824 -0.979597 1.053141 35 8 0 -1.502876 -1.081147 1.066330 36 8 0 2.966832 -0.703418 0.493114 37 8 0 0.792442 -1.904700 0.579377 38 15 0 -0.056066 -0.498852 0.716820 39 15 0 2.264018 -2.024603 -0.105319 40 1 0 -0.102671 2.958480 0.048603 41 1 0 0.854651 4.444523 0.184984 42 1 0 0.966914 3.435442 -1.281675 43 1 0 -8.078018 2.855870 1.088165 44 1 0 -7.514895 0.439748 1.271682 45 1 0 7.518145 -1.415204 0.853486 46 1 0 8.443944 -0.757131 -0.524791 47 1 0 -1.777332 -2.489430 -0.437451 48 1 0 -2.485801 -0.871084 -0.754253 49 1 0 6.223591 -0.277514 -1.646688 50 1 0 -3.371946 -2.690524 1.531731 51 1 0 4.078961 1.454914 1.279451 52 1 0 6.739185 1.098338 1.046262 53 1 0 -3.967781 -3.521499 -1.035846 54 1 0 5.317498 2.073818 -1.456270 55 1 0 -4.745826 -1.312745 -1.689331 56 1 0 -6.449830 -1.274079 0.813357 57 1 0 3.810108 -0.167321 -1.314019 58 1 0 -4.757827 3.175945 -1.489586 59 1 0 2.841894 2.279393 -1.283893 60 1 0 7.984958 -3.068275 -0.713180 61 1 0 7.930391 2.528091 -0.245569 62 1 0 -4.913178 -4.474648 0.830826 63 1 0 5.767951 3.926729 -0.520624 64 1 0 -6.791905 -1.739921 -2.263888 65 1 0 0.770732 0.975525 2.048232 66 1 0 3.022294 -4.001871 0.169046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1617606 0.0369274 0.0316774 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5438.9094824348 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.96947016 A.U. after 13 cycles Convg = 0.2412D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025000877 RMS 0.002617734 Step number 16 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 6.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00265 0.00348 0.00444 0.00497 Eigenvalues --- 0.00675 0.01096 0.01231 0.01344 0.01348 Eigenvalues --- 0.01363 0.01411 0.01466 0.01498 0.01838 Eigenvalues --- 0.02054 0.02155 0.02331 0.02417 0.02491 Eigenvalues --- 0.02619 0.02625 0.02671 0.02684 0.02734 Eigenvalues --- 0.02810 0.02837 0.02873 0.02960 0.03108 Eigenvalues --- 0.03377 0.03706 0.03784 0.04114 0.04201 Eigenvalues --- 0.04291 0.04479 0.04679 0.04808 0.04934 Eigenvalues --- 0.05099 0.05143 0.05264 0.05307 0.05435 Eigenvalues --- 0.05438 0.05502 0.05526 0.05557 0.05606 Eigenvalues --- 0.05697 0.05715 0.05753 0.05902 0.06010 Eigenvalues --- 0.06065 0.06086 0.06634 0.07053 0.07285 Eigenvalues --- 0.07565 0.07654 0.07893 0.07999 0.08504 Eigenvalues --- 0.08754 0.09465 0.09528 0.10868 0.10964 Eigenvalues --- 0.11511 0.11683 0.12816 0.12983 0.13550 Eigenvalues --- 0.13598 0.13693 0.14096 0.14467 0.14747 Eigenvalues --- 0.15859 0.15949 0.15986 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16016 0.16032 0.16102 0.16125 0.16296 Eigenvalues --- 0.16792 0.17181 0.17430 0.17661 0.18124 Eigenvalues --- 0.18564 0.18724 0.19324 0.19637 0.19842 Eigenvalues --- 0.20518 0.20770 0.21704 0.22021 0.22050 Eigenvalues --- 0.22299 0.22399 0.23027 0.23790 0.24496 Eigenvalues --- 0.24610 0.24719 0.24952 0.25001 0.25225 Eigenvalues --- 0.25414 0.25514 0.26086 0.26239 0.27143 Eigenvalues --- 0.27229 0.27403 0.28085 0.28688 0.29415 Eigenvalues --- 0.30269 0.33674 0.33862 0.34047 0.34065 Eigenvalues --- 0.34122 0.34135 0.34208 0.34231 0.34257 Eigenvalues --- 0.34311 0.34494 0.34536 0.34586 0.34631 Eigenvalues --- 0.34724 0.35078 0.38212 0.38577 0.38751 Eigenvalues --- 0.39174 0.39461 0.41432 0.41513 0.41609 Eigenvalues --- 0.41708 0.41770 0.42476 0.43899 0.48405 Eigenvalues --- 0.48782 0.49059 0.50601 0.51102 0.51300 Eigenvalues --- 0.51401 0.51430 0.51495 0.51708 0.54178 Eigenvalues --- 0.55839 0.57142 0.58733 0.60773 0.61209 Eigenvalues --- 0.62995 0.64068 0.66004 0.73811 0.76998 Eigenvalues --- 0.78740 0.92239 0.93279 0.93568 0.94119 Eigenvalues --- 0.96022 0.96417 0.99002 0.99338 0.99801 Eigenvalues --- 1.01540 18.113771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.921 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.12116 -0.12116 Cosine: 0.921 > 0.500 Length: 1.085 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04724137 RMS(Int)= 0.00094662 Iteration 2 RMS(Cart)= 0.00159755 RMS(Int)= 0.00009624 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00009619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009619 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86413 0.00014 0.00003 0.00035 0.00038 2.86451 R2 2.06310 -0.00033 0.00001 0.00059 0.00060 2.06370 R3 2.06946 0.00018 0.00004 0.00024 0.00028 2.06974 R4 2.06627 0.00004 -0.00023 -0.00037 -0.00060 2.06567 R5 2.54940 0.00013 -0.00005 -0.00028 -0.00033 2.54907 R6 2.74715 0.00053 0.00006 0.00152 0.00158 2.74873 R7 2.04336 0.00026 0.00010 0.00090 0.00100 2.04436 R8 2.61484 0.00087 -0.00014 0.00047 0.00033 2.61516 R9 2.04842 0.00023 0.00011 0.00088 0.00099 2.04941 R10 2.86907 0.00005 0.00001 0.00015 0.00016 2.86923 R11 2.68365 0.00013 -0.00015 -0.00047 -0.00062 2.68303 R12 2.08093 -0.00004 0.00003 0.00004 0.00007 2.08100 R13 2.07666 0.00001 0.00002 0.00016 0.00019 2.07684 R14 2.87933 -0.00012 0.00064 0.00149 0.00213 2.88146 R15 2.73034 0.00114 0.00026 0.00294 0.00320 2.73354 R16 2.07399 -0.00004 0.00006 0.00003 0.00010 2.07409 R17 2.06453 -0.00022 -0.00025 -0.00170 -0.00196 2.06257 R18 2.66614 0.00097 -0.00004 0.00135 0.00131 2.66745 R19 2.30437 0.00006 -0.00006 -0.00055 -0.00061 2.30376 R20 2.61080 0.00026 -0.00009 -0.00019 -0.00027 2.61053 R21 2.65810 -0.00189 0.00003 -0.00309 -0.00306 2.65503 R22 2.30859 0.00020 0.00021 0.00083 0.00104 2.30962 R23 2.89534 0.00260 0.00032 0.00234 0.00266 2.89799 R24 2.70010 0.00043 -0.00009 0.00115 0.00106 2.70116 R25 2.08301 -0.00011 -0.00000 -0.00027 -0.00027 2.08274 R26 2.91962 -0.00016 -0.00130 -0.00371 -0.00498 2.91464 R27 2.72577 -0.00030 0.00038 0.00041 0.00074 2.72651 R28 2.07213 0.00006 -0.00015 -0.00036 -0.00050 2.07163 R29 2.91038 -0.00020 0.00024 0.00096 0.00120 2.91158 R30 2.91359 -0.00624 -0.00084 -0.00653 -0.00738 2.90621 R31 2.74239 0.00085 0.00072 0.00156 0.00228 2.74467 R32 2.06495 0.00012 -0.00013 -0.00054 -0.00067 2.06428 R33 2.89477 0.00087 0.00012 0.00039 0.00052 2.89528 R34 2.68645 -0.00043 -0.00033 -0.00208 -0.00241 2.68404 R35 2.08058 0.00010 0.00009 0.00056 0.00064 2.08122 R36 2.89114 0.00102 -0.00027 0.00340 0.00320 2.89434 R37 2.68409 -0.00022 0.00036 0.00110 0.00146 2.68555 R38 2.07521 0.00022 -0.00004 0.00045 0.00041 2.07562 R39 2.69915 -0.00025 0.00016 0.00049 0.00065 2.69979 R40 2.08274 -0.00003 -0.00005 -0.00013 -0.00018 2.08255 R41 2.92134 -0.00038 0.00082 0.00161 0.00242 2.92376 R42 2.66427 0.00032 -0.00015 -0.00046 -0.00061 2.66366 R43 2.06193 0.00074 -0.00016 0.00120 0.00104 2.06297 R44 2.77206 -0.00030 0.00096 0.00302 0.00398 2.77604 R45 2.67847 -0.00076 0.00039 -0.00122 -0.00090 2.67758 R46 2.07118 -0.00007 -0.00016 -0.00066 -0.00082 2.07036 R47 2.65830 -0.00092 -0.00007 -0.00077 -0.00084 2.65746 R48 2.67813 -0.00283 -0.00047 -0.00034 -0.00081 2.67732 R49 2.07925 0.00010 -0.00002 -0.00004 -0.00006 2.07920 R50 2.57092 0.00071 -0.00077 -0.00407 -0.00484 2.56608 R51 2.33479 0.00073 0.00062 0.00079 0.00141 2.33620 R52 1.91609 0.00022 0.00010 0.00071 0.00081 1.91690 R53 1.91069 0.00008 0.00008 0.00051 0.00060 1.91129 R54 1.83043 0.00004 -0.00001 -0.00004 -0.00005 1.83037 R55 1.83445 0.00018 0.00010 0.00074 0.00084 1.83529 R56 1.83168 0.00009 0.00004 0.00022 0.00026 1.83194 R57 1.82754 -0.00012 -0.00006 -0.00055 -0.00061 1.82692 R58 1.82948 0.00003 0.00001 0.00005 0.00006 1.82954 R59 2.98424 0.00803 -0.00105 0.00002 -0.00103 2.98320 R60 1.86618 0.00235 0.00130 0.00646 0.00776 1.87394 R61 3.03612 0.00090 -0.00019 0.00061 0.00042 3.03654 R62 1.83451 0.00079 0.00010 0.00126 0.00136 1.83587 R63 2.79593 -0.00021 0.00017 0.00004 0.00021 2.79614 R64 2.78786 0.00045 0.00008 0.00047 0.00055 2.78841 R65 3.02030 -0.00022 -0.00055 -0.00219 -0.00274 3.01756 R66 3.04569 -0.00235 0.00025 0.00369 0.00394 3.04963 R67 3.11390 0.00478 0.00091 0.00752 0.00843 3.12233 R68 3.07551 -0.00364 -0.00115 -0.00660 -0.00776 3.06775 A1 1.89850 -0.00058 0.00053 -0.00278 -0.00225 1.89625 A2 1.89248 0.00049 0.00001 0.00285 0.00285 1.89533 A3 1.98251 -0.00009 -0.00009 0.00005 -0.00005 1.98246 A4 1.89081 0.00029 -0.00075 -0.00369 -0.00444 1.88637 A5 1.89196 -0.00006 -0.00048 -0.00008 -0.00056 1.89140 A6 1.90568 -0.00003 0.00074 0.00340 0.00413 1.90981 A7 2.09517 -0.00026 0.00006 0.00030 0.00035 2.09553 A8 2.12055 0.00009 0.00011 0.00039 0.00050 2.12105 A9 2.06741 0.00016 -0.00017 -0.00072 -0.00089 2.06652 A10 2.16300 -0.00016 0.00019 -0.00057 -0.00040 2.16260 A11 2.12843 -0.00039 0.00036 0.00037 0.00072 2.12915 A12 1.99169 0.00055 -0.00055 0.00027 -0.00028 1.99142 A13 1.88577 0.00007 0.00007 0.00062 0.00069 1.88646 A14 1.89315 -0.00010 0.00014 -0.00038 -0.00024 1.89291 A15 1.88401 0.00003 -0.00017 -0.00041 -0.00058 1.88343 A16 1.95138 0.00000 0.00005 0.00029 0.00035 1.95172 A17 1.95311 -0.00001 0.00001 0.00060 0.00062 1.95372 A18 1.89440 0.00000 -0.00011 -0.00077 -0.00088 1.89352 A19 1.86711 -0.00047 -0.00100 -0.00669 -0.00769 1.85942 A20 1.92067 -0.00023 0.00021 -0.00174 -0.00154 1.91913 A21 1.94500 0.00026 0.00066 0.00524 0.00590 1.95090 A22 1.90086 0.00030 0.00003 0.00133 0.00134 1.90220 A23 1.90773 0.00009 -0.00022 -0.00042 -0.00063 1.90711 A24 1.92122 0.00004 0.00028 0.00199 0.00226 1.92348 A25 1.96254 -0.00013 -0.00015 -0.00064 -0.00081 1.96173 A26 2.21758 0.00004 0.00009 0.00038 0.00047 2.21805 A27 2.10306 0.00009 0.00007 0.00027 0.00034 2.10340 A28 1.99131 0.00007 0.00027 0.00117 0.00139 1.99270 A29 2.12610 0.00186 -0.00093 0.00417 0.00320 2.12930 A30 2.16488 -0.00189 0.00061 -0.00461 -0.00404 2.16084 A31 1.97654 0.00011 -0.00024 -0.00156 -0.00180 1.97475 A32 1.88305 0.00032 0.00015 0.00103 0.00119 1.88423 A33 1.88769 -0.00023 0.00009 -0.00009 -0.00001 1.88768 A34 1.87462 -0.00120 -0.00004 0.00279 0.00274 1.87737 A35 1.91651 0.00048 0.00006 -0.00074 -0.00068 1.91583 A36 1.92526 0.00054 -0.00001 -0.00145 -0.00146 1.92381 A37 2.00303 -0.00017 0.00096 0.00345 0.00457 2.00760 A38 1.93129 0.00020 0.00184 0.01039 0.01237 1.94366 A39 1.88962 -0.00024 -0.00138 -0.00941 -0.01088 1.87874 A40 1.83777 0.00004 -0.00187 -0.00243 -0.00475 1.83301 A41 1.92095 0.00026 0.00170 0.00686 0.00862 1.92957 A42 1.87740 -0.00007 -0.00135 -0.00931 -0.01048 1.86693 A43 1.89919 0.00118 -0.00028 0.00500 0.00472 1.90392 A44 1.91663 0.00319 0.00002 0.00887 0.00892 1.92555 A45 1.91721 0.00069 -0.00043 0.00031 -0.00012 1.91710 A46 1.96179 -0.00467 -0.00003 -0.00976 -0.00981 1.95198 A47 1.89952 -0.00149 0.00087 -0.00119 -0.00035 1.89917 A48 1.86913 0.00112 -0.00015 -0.00335 -0.00353 1.86560 A49 1.91173 -0.00014 0.00007 0.00094 0.00101 1.91273 A50 1.91279 0.00028 0.00018 0.00165 0.00182 1.91462 A51 1.89200 -0.00023 -0.00024 -0.00241 -0.00265 1.88935 A52 1.92236 -0.00028 0.00008 -0.00058 -0.00050 1.92187 A53 1.89058 0.00039 -0.00012 0.00047 0.00035 1.89092 A54 1.93393 -0.00003 0.00002 -0.00010 -0.00007 1.93386 A55 1.77165 -0.00020 -0.00007 0.00544 0.00503 1.77668 A56 1.93507 0.00012 -0.00062 0.00020 -0.00039 1.93468 A57 1.97298 0.00018 0.00071 0.00051 0.00137 1.97435 A58 1.86878 0.00018 -0.00099 -0.00123 -0.00217 1.86661 A59 1.96435 -0.00013 0.00102 -0.00301 -0.00185 1.96250 A60 1.94204 -0.00014 -0.00012 -0.00149 -0.00168 1.94036 A61 1.95841 -0.00099 -0.00002 -0.00223 -0.00226 1.95614 A62 1.90871 0.00111 0.00080 0.00528 0.00608 1.91480 A63 1.89769 -0.00027 -0.00001 0.00007 0.00005 1.89774 A64 1.91328 0.00073 -0.00054 -0.00580 -0.00633 1.90696 A65 1.86485 -0.00055 -0.00020 0.00069 0.00049 1.86535 A66 1.92038 -0.00008 -0.00005 0.00198 0.00192 1.92230 A67 1.74906 -0.00040 -0.00023 0.00394 0.00321 1.75227 A68 1.97212 -0.00003 -0.00002 -0.00162 -0.00148 1.97063 A69 1.89148 0.00045 0.00013 0.00232 0.00252 1.89400 A70 1.97835 -0.00007 -0.00052 -0.00619 -0.00648 1.97187 A71 1.90244 0.00035 0.00105 0.00707 0.00815 1.91059 A72 1.95789 -0.00027 -0.00033 -0.00409 -0.00450 1.95339 A73 2.04854 -0.00247 0.00166 -0.00771 -0.00584 2.04270 A74 1.86068 0.00026 0.00140 0.00616 0.00697 1.86766 A75 1.87300 0.00082 -0.00129 0.00180 0.00057 1.87357 A76 1.91328 0.00120 0.00098 0.00628 0.00747 1.92075 A77 1.83910 0.00060 -0.00130 -0.00041 -0.00180 1.83730 A78 1.92836 -0.00039 -0.00170 -0.00688 -0.00844 1.91993 A79 1.94975 0.00164 -0.00023 -0.00066 -0.00089 1.94886 A80 1.89238 -0.01491 -0.00055 -0.00685 -0.00740 1.88498 A81 1.93220 0.00118 -0.00025 -0.00026 -0.00051 1.93169 A82 1.85360 0.00544 0.00094 0.00680 0.00774 1.86133 A83 1.92132 0.00074 -0.00033 0.00196 0.00163 1.92295 A84 1.91253 0.00595 0.00048 -0.00090 -0.00044 1.91209 A85 2.02020 -0.00072 0.00036 0.00488 0.00522 2.02542 A86 2.12558 -0.00038 -0.00005 0.00108 0.00101 2.12659 A87 2.13739 0.00111 -0.00023 -0.00598 -0.00624 2.13116 A88 2.25271 -0.00007 -0.00003 -0.00059 -0.00062 2.25209 A89 2.02761 0.00019 -0.00001 0.00103 0.00103 2.02864 A90 2.00254 -0.00011 0.00003 -0.00036 -0.00033 2.00221 A91 2.17387 0.00220 0.00025 -0.01013 -0.01007 2.16380 A92 2.05226 -0.00034 -0.00001 0.00309 0.00288 2.05515 A93 2.05256 -0.00203 0.00045 0.00929 0.00955 2.06211 A94 2.10055 0.00058 -0.00032 0.00094 0.00060 2.10115 A95 2.07528 0.00077 -0.00090 0.00251 0.00160 2.07688 A96 2.09886 -0.00135 0.00139 -0.00241 -0.00104 2.09782 A97 1.88043 -0.00006 0.00004 0.00024 0.00028 1.88071 A98 1.84859 -0.00013 -0.00051 -0.00277 -0.00328 1.84531 A99 1.89035 -0.00052 0.00008 -0.00216 -0.00208 1.88827 A100 1.89359 -0.00000 0.00066 0.00318 0.00384 1.89743 A101 1.88152 -0.00005 0.00028 0.00059 0.00087 1.88239 A102 1.95219 0.00508 -0.00165 0.00209 0.00044 1.95263 A103 1.90938 0.00029 -0.00064 -0.00316 -0.00380 1.90559 A104 1.99846 -0.00137 -0.00050 -0.00208 -0.00259 1.99587 A105 1.92073 0.00012 0.00053 0.00362 0.00299 1.92372 A106 2.07694 0.00089 0.00056 0.00450 0.00506 2.08200 A107 2.08329 0.02500 -0.00029 -0.00438 -0.00467 2.07862 A108 2.16947 -0.00890 0.00108 0.02284 0.02392 2.19339 A109 2.06339 -0.00152 -0.00116 0.00115 -0.00006 2.06333 A110 1.78254 0.00086 -0.00131 -0.01736 -0.01857 1.76397 A111 1.78672 0.00113 0.00332 0.02171 0.02495 1.81168 A112 2.05144 0.00068 0.00161 0.00908 0.01065 2.06209 A113 1.98820 -0.00107 -0.00094 -0.00335 -0.00434 1.98386 A114 1.74522 0.00035 -0.00136 -0.01231 -0.01355 1.73168 A115 2.00921 -0.00092 -0.00029 -0.00265 -0.00294 2.00627 A116 1.82361 0.00492 0.00074 0.00270 0.00344 1.82706 A117 1.75582 0.00332 0.00042 -0.00222 -0.00180 1.75402 A118 2.03724 0.00401 -0.00099 -0.00552 -0.00652 2.03072 A119 2.04668 0.00564 0.00058 0.00505 0.00563 2.05231 A120 1.74943 -0.01868 -0.00026 0.00360 0.00334 1.75278 D1 2.17314 -0.00110 -0.00415 -0.01736 -0.02151 2.15163 D2 -0.97310 0.00008 -0.00016 -0.02256 -0.02272 -0.99582 D3 -2.05729 -0.00080 -0.00474 -0.02172 -0.02647 -2.08375 D4 1.07966 0.00038 -0.00076 -0.02692 -0.02768 1.05198 D5 0.06452 -0.00055 -0.00386 -0.01531 -0.01917 0.04535 D6 -3.08172 0.00063 0.00013 -0.02051 -0.02038 -3.10210 D7 -0.02519 -0.00000 -0.00003 0.00009 0.00006 -0.02513 D8 3.12907 -0.00025 -0.00004 -0.00678 -0.00681 3.12227 D9 3.12746 0.00015 -0.00018 0.00345 0.00326 3.13073 D10 -0.00146 -0.00010 -0.00019 -0.00341 -0.00360 -0.00507 D11 0.00775 0.00004 0.00061 0.00438 0.00497 0.01272 D12 -3.13642 0.00010 0.00033 0.00454 0.00487 -3.13155 D13 3.13862 -0.00011 0.00076 0.00112 0.00188 3.14049 D14 -0.00555 -0.00005 0.00048 0.00128 0.00177 -0.00378 D15 0.04747 -0.00022 -0.00060 -0.01130 -0.01189 0.03559 D16 3.04978 -0.00033 0.00082 -0.00297 -0.00213 3.04764 D17 -3.10590 0.00001 -0.00059 -0.00491 -0.00550 -3.11140 D18 -0.10359 -0.00011 0.00083 0.00342 0.00425 -0.09934 D19 -2.95632 -0.00061 -0.00001 -0.00616 -0.00617 -2.96248 D20 1.25447 0.00060 0.00009 -0.00938 -0.00929 1.24518 D21 -0.82808 -0.00009 -0.00003 -0.00818 -0.00821 -0.83629 D22 1.20838 -0.00060 -0.00019 -0.00665 -0.00685 1.20153 D23 -0.86402 0.00061 -0.00010 -0.00987 -0.00997 -0.87399 D24 -2.94657 -0.00008 -0.00021 -0.00867 -0.00889 -2.95546 D25 -0.84106 -0.00057 -0.00005 -0.00531 -0.00537 -0.84643 D26 -2.91346 0.00064 0.00005 -0.00853 -0.00849 -2.92194 D27 1.28718 -0.00005 -0.00007 -0.00733 -0.00741 1.27977 D28 -3.09149 0.00002 0.00038 0.00042 0.00080 -3.09069 D29 -1.00950 -0.00005 0.00063 0.00052 0.00115 -1.00835 D30 1.11992 -0.00005 0.00053 0.00017 0.00071 1.12062 D31 -2.98694 0.00002 0.00010 0.01261 0.01260 -2.97434 D32 1.21978 -0.00007 0.00053 0.00574 0.00638 1.22616 D33 -0.83364 0.00005 0.00193 0.01672 0.01862 -0.81502 D34 -0.92444 -0.00001 -0.00033 0.00939 0.00896 -0.91548 D35 -3.00091 -0.00010 0.00010 0.00252 0.00274 -2.99816 D36 1.22886 0.00002 0.00150 0.01350 0.01498 1.24384 D37 1.21192 0.00006 0.00062 0.01428 0.01480 1.22672 D38 -0.86455 -0.00003 0.00104 0.00742 0.00859 -0.85596 D39 -2.91797 0.00009 0.00244 0.01840 0.02083 -2.89714 D40 3.14005 -0.00027 -0.00227 -0.01625 -0.01852 3.12153 D41 1.06468 0.00010 -0.00197 -0.01116 -0.01313 1.05154 D42 -1.03494 -0.00018 -0.00219 -0.01414 -0.01632 -1.05126 D43 -0.01518 0.00021 -0.00070 0.00238 0.00168 -0.01350 D44 -3.12757 0.00007 -0.00063 -0.00146 -0.00208 -3.12965 D45 3.12879 0.00015 -0.00045 0.00223 0.00178 3.13057 D46 0.01640 0.00002 -0.00037 -0.00161 -0.00198 0.01443 D47 0.03550 -0.00042 0.00016 -0.01255 -0.01240 0.02310 D48 -3.13496 -0.00029 0.00008 -0.00874 -0.00867 3.13956 D49 3.13332 0.00041 -0.00134 0.00522 0.00392 3.13724 D50 -0.03713 0.00054 -0.00142 0.00903 0.00765 -0.02948 D51 -0.04854 0.00040 0.00052 0.01626 0.01678 -0.03176 D52 -3.04895 0.00034 -0.00072 0.00742 0.00670 -3.04226 D53 3.13793 -0.00056 0.00209 -0.00222 -0.00008 3.13785 D54 0.13752 -0.00062 0.00085 -0.01106 -0.01017 0.12736 D55 -3.09850 -0.00032 0.00055 0.00106 0.00161 -3.09688 D56 1.07386 -0.00006 0.00029 0.00016 0.00045 1.07431 D57 -1.03888 -0.00006 0.00030 0.00076 0.00107 -1.03782 D58 -1.02124 -0.00065 0.00056 0.00327 0.00384 -1.01740 D59 -3.13206 -0.00039 0.00031 0.00236 0.00267 -3.12939 D60 1.03838 -0.00039 0.00032 0.00297 0.00329 1.04166 D61 1.07264 -0.00044 0.00056 0.00277 0.00333 1.07597 D62 -1.03818 -0.00019 0.00030 0.00186 0.00216 -1.03602 D63 3.13226 -0.00018 0.00031 0.00247 0.00278 3.13504 D64 -3.01917 0.00008 0.00023 -0.00089 -0.00066 -3.01983 D65 1.12766 0.00046 0.00045 -0.00124 -0.00079 1.12687 D66 -0.96064 0.00030 0.00042 -0.00121 -0.00079 -0.96143 D67 -1.55629 -0.00035 0.00957 -0.00813 0.00138 -1.55491 D68 2.74644 -0.00050 0.01098 -0.00955 0.00147 2.74791 D69 0.55186 -0.00054 0.01108 -0.00811 0.00297 0.55483 D70 0.57181 -0.00017 0.01114 0.00532 0.01638 0.58819 D71 -1.40864 -0.00032 0.01255 0.00390 0.01647 -1.39217 D72 2.67997 -0.00036 0.01265 0.00534 0.01796 2.69794 D73 2.59043 -0.00011 0.00939 -0.00356 0.00569 2.59612 D74 0.60998 -0.00025 0.01080 -0.00498 0.00578 0.61576 D75 -1.58459 -0.00030 0.01090 -0.00354 0.00727 -1.57732 D76 1.96358 0.00030 -0.01536 -0.02077 -0.03612 1.92745 D77 -0.21035 0.00036 -0.01643 -0.02956 -0.04600 -0.25635 D78 -2.25872 0.00007 -0.01679 -0.03185 -0.04866 -2.30738 D79 -0.85656 0.00099 -0.00036 0.00202 0.00167 -0.85489 D80 -2.98354 -0.00004 -0.00022 0.00718 0.00698 -2.97656 D81 1.20238 -0.00045 -0.00063 0.00158 0.00096 1.20334 D82 -3.01061 0.00396 -0.00015 0.00515 0.00498 -3.00562 D83 1.14560 0.00293 -0.00001 0.01031 0.01029 1.15589 D84 -0.95166 0.00252 -0.00042 0.00470 0.00427 -0.94740 D85 1.22128 0.00029 0.00028 0.00376 0.00404 1.22532 D86 -0.90570 -0.00074 0.00042 0.00892 0.00934 -0.89635 D87 -3.00296 -0.00115 0.00001 0.00332 0.00332 -2.99964 D88 0.89461 0.00092 0.00152 0.00274 0.00426 0.89887 D89 2.93133 -0.00064 0.00220 0.00645 0.00864 2.93997 D90 -1.25336 -0.00204 0.00229 0.00086 0.00316 -1.25020 D91 3.02143 0.00271 0.00133 0.01104 0.01235 3.03378 D92 -1.22504 0.00115 0.00200 0.01474 0.01673 -1.20831 D93 0.87346 -0.00025 0.00210 0.00916 0.01125 0.88471 D94 -1.19427 0.00028 0.00169 0.00013 0.00182 -1.19244 D95 0.84245 -0.00129 0.00237 0.00384 0.00621 0.84866 D96 2.94095 -0.00269 0.00246 -0.00174 0.00073 2.94167 D97 -2.26190 -0.00607 0.00229 -0.00860 -0.00635 -2.26825 D98 0.98413 -0.00397 -0.00410 -0.03527 -0.03936 0.94477 D99 1.90441 -0.00667 0.00265 -0.01463 -0.01196 1.89244 D100 -1.13274 -0.00457 -0.00373 -0.04130 -0.04498 -1.17772 D101 -0.18088 -0.00282 0.00169 -0.00528 -0.00362 -0.18450 D102 3.06515 -0.00073 -0.00469 -0.03195 -0.03663 3.02852 D103 0.94395 -0.00113 -0.00069 -0.00740 -0.00810 0.93585 D104 3.06831 0.00013 -0.00006 -0.00624 -0.00630 3.06201 D105 -1.13438 0.00012 -0.00053 -0.00664 -0.00717 -1.14156 D106 3.04896 -0.00104 -0.00037 -0.00513 -0.00551 3.04345 D107 -1.10986 0.00022 0.00026 -0.00397 -0.00372 -1.11357 D108 0.97063 0.00020 -0.00022 -0.00437 -0.00459 0.96605 D109 -1.11656 -0.00100 -0.00037 -0.00531 -0.00568 -1.12224 D110 1.00781 0.00026 0.00026 -0.00415 -0.00389 1.00392 D111 3.08830 0.00024 -0.00021 -0.00455 -0.00476 3.08354 D112 -3.03542 -0.00025 -0.00769 -0.04736 -0.05505 -3.09047 D113 1.14339 -0.00007 -0.00793 -0.04921 -0.05714 1.08625 D114 -0.94821 -0.00036 -0.00785 -0.04935 -0.05721 -1.00542 D115 -0.68171 -0.00007 -0.00225 0.01787 0.01576 -0.66595 D116 -2.79231 0.00027 -0.00149 0.02357 0.02217 -2.77014 D117 1.30985 0.00030 -0.00115 0.02826 0.02714 1.33699 D118 1.34788 0.00004 -0.00336 0.02004 0.01673 1.36461 D119 -0.76271 0.00037 -0.00260 0.02573 0.02314 -0.73958 D120 -2.94374 0.00041 -0.00225 0.03042 0.02811 -2.91563 D121 -2.79592 -0.00010 -0.00355 0.01543 0.01198 -2.78394 D122 1.37666 0.00024 -0.00279 0.02113 0.01839 1.39505 D123 -0.80436 0.00027 -0.00244 0.02582 0.02336 -0.78100 D124 -1.27482 0.00016 0.00656 0.04904 0.05543 -1.21939 D125 3.09016 0.00025 0.00746 0.04324 0.05087 3.14103 D126 0.93695 0.00038 0.00693 0.04872 0.05565 0.99260 D127 -2.27435 0.00052 0.01162 0.09410 0.10570 -2.16865 D128 1.85493 0.00055 0.01147 0.09721 0.10869 1.96362 D129 -0.19104 0.00083 0.01207 0.09864 0.11072 -0.08033 D130 2.73823 0.00052 -0.00438 -0.02962 -0.03402 2.70421 D131 0.58619 0.00044 -0.00788 -0.03758 -0.04553 0.54066 D132 -1.48021 0.00035 -0.00597 -0.03367 -0.03959 -1.51981 D133 -1.43883 0.00020 -0.00479 -0.03203 -0.03684 -1.47567 D134 2.69231 0.00013 -0.00829 -0.03999 -0.04835 2.64396 D135 0.62591 0.00004 -0.00639 -0.03607 -0.04241 0.58350 D136 0.75505 0.00007 -0.00478 -0.03644 -0.04119 0.71386 D137 -1.39699 -0.00000 -0.00828 -0.04440 -0.05270 -1.44969 D138 2.81979 -0.00010 -0.00637 -0.04049 -0.04676 2.77303 D139 -2.61954 -0.00044 -0.00094 -0.00973 -0.01085 -2.63039 D140 1.68894 0.00013 -0.00030 -0.00966 -0.00978 1.67916 D141 -0.47501 -0.00007 -0.00105 -0.01103 -0.01208 -0.48709 D142 2.31835 0.00040 -0.00108 0.03109 0.03019 2.34854 D143 -0.96239 0.00044 0.00019 0.03969 0.04006 -0.92233 D144 -1.83977 -0.00009 0.00275 0.03890 0.04146 -1.79831 D145 1.16267 -0.00005 0.00402 0.04750 0.05133 1.21401 D146 0.23555 0.00040 0.00053 0.03378 0.03431 0.26986 D147 -3.04520 0.00044 0.00180 0.04237 0.04418 -3.00101 D148 -0.23943 -0.00068 0.01525 0.04160 0.05705 -0.18239 D149 -2.47354 0.00144 0.01165 0.04288 0.05455 -2.41899 D150 1.79031 0.00023 0.01363 0.04365 0.05725 1.84756 D151 -1.08299 -0.00159 -0.00169 -0.00043 -0.00212 -1.08511 D152 3.14013 0.01220 -0.00148 0.00406 0.00260 -3.14046 D153 1.07116 0.00161 -0.00241 0.00018 -0.00223 1.06893 D154 2.72265 -0.00558 0.00497 0.00831 0.01329 2.73594 D155 -1.46282 -0.00853 0.00493 0.00766 0.01257 -1.45025 D156 0.61193 -0.00143 0.00532 0.01337 0.01869 0.63062 D157 -3.13254 -0.00248 0.00146 -0.02561 -0.02419 3.12645 D158 -0.09540 -0.00448 0.00781 0.00073 0.00857 -0.08683 D159 0.01373 -0.00367 -0.00256 -0.02039 -0.02299 -0.00926 D160 3.05087 -0.00567 0.00379 0.00594 0.00977 3.06064 D161 -0.00141 -0.00181 -0.02115 -0.12088 -0.14204 -0.14345 D162 -2.28255 -0.00237 -0.02128 -0.11856 -0.13997 -2.42253 D163 2.19891 -0.00329 -0.02041 -0.10664 -0.12690 2.07201 D164 -0.23396 0.00087 0.00636 0.04368 0.05004 -0.18392 D165 -2.49162 -0.00778 0.00727 0.05065 0.05791 -2.43370 D166 1.98349 0.00980 0.00722 0.04682 0.05404 2.03753 D167 3.09624 -0.00061 -0.00482 -0.01982 -0.02473 3.07151 D168 0.80779 0.00018 -0.00330 -0.01282 -0.01613 0.79166 D169 -1.35271 0.00089 -0.00202 -0.00452 -0.00645 -1.35917 D170 1.80314 0.00140 0.00218 -0.00710 -0.00492 1.79821 D171 -0.43762 -0.00446 0.00266 -0.00183 0.00082 -0.43680 D172 -2.66716 0.00035 0.00273 -0.00766 -0.00492 -2.67208 D173 -1.57235 0.00295 0.00166 -0.02079 -0.01924 -1.59158 D174 0.67602 0.00119 0.00206 -0.00528 -0.00323 0.67279 D175 2.88000 0.00168 0.00258 -0.00438 -0.00169 2.87830 D176 2.59723 -0.00367 -0.00205 -0.01627 -0.01832 2.57891 D177 -1.49357 0.00108 -0.00176 -0.01832 -0.02008 -1.51365 D178 0.72971 -0.00495 -0.00287 -0.01945 -0.02232 0.70740 Item Value Threshold Converged? Maximum Force 0.025001 0.002500 NO RMS Force 0.002618 0.001667 NO Maximum Displacement 0.190136 0.010000 NO RMS Displacement 0.047481 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922705 3.451474 -0.175152 2 6 0 -7.218297 2.437000 0.579038 3 6 0 -6.927692 1.123670 0.680363 4 6 0 7.491908 -1.311243 -0.228427 5 6 0 -2.324769 -1.576850 -0.018834 6 6 0 -6.416201 3.296877 -0.277123 7 6 0 -5.063815 1.249738 -0.857892 8 6 0 6.370627 -0.341253 -0.555810 9 6 0 -3.611890 -2.092792 0.615317 10 6 0 4.127140 1.393469 0.171805 11 6 0 6.645967 1.085760 -0.066313 12 6 0 -4.514113 -2.921808 -0.321488 13 6 0 5.441051 1.978265 -0.380951 14 6 0 -5.391433 -1.836465 -0.952521 15 6 0 -5.605527 -0.907125 0.265789 16 6 0 4.022781 -0.084966 -0.238655 17 6 0 2.013157 2.649159 0.506729 18 7 0 -5.388355 2.590127 -0.937823 19 7 0 2.992365 2.166908 -0.301051 20 7 0 -5.904248 0.503574 -0.014749 21 8 0 7.244651 -2.522606 -0.926488 22 8 0 7.809675 1.593995 -0.702575 23 8 0 -5.376372 -3.768923 0.425851 24 8 0 5.660054 3.277586 0.171224 25 8 0 -6.597797 -2.342464 -1.477383 26 8 0 0.344786 0.117158 2.147876 27 8 0 2.835613 -3.198292 0.790201 28 8 0 -6.557362 4.494579 -0.455379 29 8 0 -4.140260 0.767746 -1.497034 30 8 0 2.011979 2.452512 1.727252 31 8 0 0.048876 0.469448 -0.436473 32 8 0 2.311523 -2.187723 -1.547276 33 8 0 5.185549 -0.800541 0.098264 34 8 0 -4.444748 -1.006836 1.072195 35 8 0 -1.524060 -1.035043 1.057155 36 8 0 2.960201 -0.668900 0.494284 37 8 0 0.767159 -1.839870 0.580005 38 15 0 -0.082531 -0.430829 0.730404 39 15 0 2.239612 -1.990856 -0.086675 40 1 0 -0.041551 2.989476 0.047048 41 1 0 0.919510 4.463299 0.244124 42 1 0 1.035432 3.508257 -1.260946 43 1 0 -8.034611 2.880177 1.133637 44 1 0 -7.493680 0.457854 1.322619 45 1 0 7.513387 -1.464093 0.861919 46 1 0 8.440174 -0.847356 -0.534112 47 1 0 -1.779320 -2.406138 -0.487243 48 1 0 -2.520730 -0.792552 -0.752167 49 1 0 6.226364 -0.339217 -1.648464 50 1 0 -3.335075 -2.677790 1.500151 51 1 0 4.122620 1.457504 1.262287 52 1 0 6.779154 1.055881 1.026529 53 1 0 -3.949061 -3.492455 -1.070817 54 1 0 5.366710 2.040104 -1.478741 55 1 0 -4.804833 -1.313615 -1.710340 56 1 0 -6.476318 -1.282904 0.814262 57 1 0 3.820275 -0.175621 -1.316317 58 1 0 -4.785545 3.137144 -1.543100 59 1 0 2.897376 2.301863 -1.298905 60 1 0 7.936716 -3.153152 -0.678238 61 1 0 7.956494 2.473990 -0.318818 62 1 0 -4.838263 -4.464565 0.833648 63 1 0 5.765932 3.908753 -0.553382 64 1 0 -6.859392 -1.776975 -2.218400 65 1 0 0.791344 1.000214 2.083397 66 1 0 3.007029 -3.959147 0.210955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1623550 0.0367755 0.0316091 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5436.3427004453 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.97097110 A.U. after 12 cycles Convg = 0.6957D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027538187 RMS 0.002693246 Step number 17 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00263 0.00307 0.00376 0.00495 Eigenvalues --- 0.00674 0.00837 0.01229 0.01344 0.01347 Eigenvalues --- 0.01360 0.01419 0.01469 0.01550 0.01814 Eigenvalues --- 0.02085 0.02155 0.02341 0.02375 0.02511 Eigenvalues --- 0.02577 0.02623 0.02671 0.02672 0.02734 Eigenvalues --- 0.02807 0.02826 0.02871 0.02969 0.03098 Eigenvalues --- 0.03363 0.03699 0.03767 0.04060 0.04185 Eigenvalues --- 0.04296 0.04448 0.04675 0.04803 0.04914 Eigenvalues --- 0.04942 0.05130 0.05271 0.05302 0.05373 Eigenvalues --- 0.05445 0.05468 0.05543 0.05577 0.05621 Eigenvalues --- 0.05713 0.05721 0.05763 0.05898 0.06046 Eigenvalues --- 0.06062 0.06086 0.06643 0.07051 0.07251 Eigenvalues --- 0.07572 0.07684 0.07846 0.07996 0.08476 Eigenvalues --- 0.08580 0.09336 0.09559 0.10866 0.10948 Eigenvalues --- 0.11484 0.11671 0.12835 0.13089 0.13581 Eigenvalues --- 0.13657 0.13715 0.14176 0.14466 0.14917 Eigenvalues --- 0.15846 0.15958 0.15987 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16011 Eigenvalues --- 0.16013 0.16035 0.16092 0.16126 0.16277 Eigenvalues --- 0.16785 0.17169 0.17414 0.17738 0.18376 Eigenvalues --- 0.18461 0.18853 0.19438 0.19663 0.20434 Eigenvalues --- 0.20595 0.21271 0.21842 0.22049 0.22108 Eigenvalues --- 0.22387 0.22583 0.22990 0.23810 0.24471 Eigenvalues --- 0.24615 0.24743 0.24941 0.25001 0.25254 Eigenvalues --- 0.25433 0.25815 0.26108 0.26248 0.27167 Eigenvalues --- 0.27271 0.27434 0.28093 0.28720 0.28842 Eigenvalues --- 0.33497 0.33693 0.33872 0.34050 0.34067 Eigenvalues --- 0.34133 0.34152 0.34209 0.34230 0.34257 Eigenvalues --- 0.34312 0.34534 0.34567 0.34607 0.34686 Eigenvalues --- 0.34724 0.36560 0.38452 0.38609 0.38844 Eigenvalues --- 0.39189 0.39479 0.41460 0.41519 0.41662 Eigenvalues --- 0.41723 0.41774 0.42622 0.44174 0.48225 Eigenvalues --- 0.48414 0.49060 0.50110 0.50974 0.51107 Eigenvalues --- 0.51304 0.51402 0.51432 0.51513 0.53791 Eigenvalues --- 0.55398 0.56651 0.58148 0.60773 0.61184 Eigenvalues --- 0.62760 0.64044 0.66255 0.72902 0.76926 Eigenvalues --- 0.78830 0.92494 0.93139 0.93575 0.94184 Eigenvalues --- 0.95923 0.96403 0.98118 0.99349 0.99635 Eigenvalues --- 1.01601 17.092421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.952 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.65237 -0.65237 Cosine: 0.952 > 0.500 Length: 1.051 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.12480696 RMS(Int)= 0.00686011 Iteration 2 RMS(Cart)= 0.00781968 RMS(Int)= 0.00018831 Iteration 3 RMS(Cart)= 0.00017856 RMS(Int)= 0.00006894 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006894 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86451 -0.00050 0.00025 -0.00302 -0.00277 2.86174 R2 2.06370 -0.00049 0.00039 0.00117 0.00156 2.06526 R3 2.06974 -0.00002 0.00018 -0.00122 -0.00104 2.06870 R4 2.06567 0.00030 -0.00039 0.00124 0.00085 2.06652 R5 2.54907 0.00021 -0.00021 0.00027 0.00005 2.54912 R6 2.74873 -0.00022 0.00103 -0.00084 0.00019 2.74892 R7 2.04436 -0.00011 0.00066 -0.00068 -0.00003 2.04433 R8 2.61516 0.00068 0.00021 0.00137 0.00158 2.61674 R9 2.04941 -0.00010 0.00065 -0.00074 -0.00010 2.04932 R10 2.86923 -0.00008 0.00010 -0.00020 -0.00009 2.86914 R11 2.68303 0.00021 -0.00040 0.00019 -0.00021 2.68282 R12 2.08100 -0.00003 0.00005 -0.00015 -0.00010 2.08090 R13 2.07684 -0.00003 0.00012 -0.00010 0.00002 2.07686 R14 2.88146 -0.00057 0.00139 -0.00120 0.00019 2.88165 R15 2.73354 0.00048 0.00209 0.00214 0.00423 2.73777 R16 2.07409 -0.00016 0.00006 -0.00078 -0.00071 2.07338 R17 2.06257 0.00032 -0.00128 0.00002 -0.00126 2.06132 R18 2.66745 0.00056 0.00085 0.00091 0.00177 2.66922 R19 2.30376 0.00019 -0.00040 -0.00015 -0.00055 2.30321 R20 2.61053 -0.00013 -0.00018 -0.00139 -0.00156 2.60897 R21 2.65503 -0.00026 -0.00200 -0.00298 -0.00498 2.65006 R22 2.30962 0.00020 0.00068 0.00108 0.00176 2.31138 R23 2.89799 0.00193 0.00173 -0.00073 0.00100 2.89900 R24 2.70116 -0.00004 0.00069 0.00009 0.00079 2.70195 R25 2.08274 -0.00004 -0.00017 -0.00031 -0.00049 2.08226 R26 2.91464 0.00021 -0.00325 -0.00092 -0.00408 2.91056 R27 2.72651 -0.00068 0.00048 -0.00032 0.00018 2.72669 R28 2.07163 0.00022 -0.00033 0.00052 0.00019 2.07182 R29 2.91158 -0.00099 0.00078 -0.00299 -0.00221 2.90937 R30 2.90621 -0.00386 -0.00481 0.00519 0.00037 2.90658 R31 2.74467 0.00083 0.00149 0.00065 0.00214 2.74681 R32 2.06428 0.00024 -0.00044 0.00034 -0.00009 2.06419 R33 2.89528 0.00064 0.00034 -0.00292 -0.00259 2.89269 R34 2.68404 -0.00049 -0.00157 -0.00377 -0.00534 2.67870 R35 2.08122 0.00008 0.00042 0.00057 0.00099 2.08221 R36 2.89434 0.00036 0.00209 0.00175 0.00387 2.89821 R37 2.68555 -0.00053 0.00095 -0.00046 0.00049 2.68603 R38 2.07562 0.00024 0.00027 0.00112 0.00139 2.07700 R39 2.69979 -0.00009 0.00042 0.00126 0.00168 2.70148 R40 2.08255 -0.00007 -0.00012 -0.00043 -0.00055 2.08200 R41 2.92376 0.00009 0.00158 0.00021 0.00174 2.92550 R42 2.66366 0.00106 -0.00040 0.00307 0.00267 2.66633 R43 2.06297 -0.00033 0.00068 -0.00114 -0.00047 2.06250 R44 2.77604 0.00039 0.00260 0.00453 0.00713 2.78317 R45 2.67758 -0.00090 -0.00059 -0.00446 -0.00512 2.67245 R46 2.07036 0.00002 -0.00054 -0.00080 -0.00134 2.06902 R47 2.65746 -0.00092 -0.00055 0.00186 0.00132 2.65879 R48 2.67732 -0.00280 -0.00053 0.00028 -0.00025 2.67707 R49 2.07920 0.00009 -0.00004 -0.00030 -0.00033 2.07887 R50 2.56608 0.00337 -0.00316 -0.00058 -0.00373 2.56235 R51 2.33620 0.00099 0.00092 0.00038 0.00130 2.33750 R52 1.91690 -0.00011 0.00053 -0.00056 -0.00003 1.91687 R53 1.91129 -0.00026 0.00039 -0.00067 -0.00028 1.91101 R54 1.83037 0.00006 -0.00003 0.00019 0.00016 1.83053 R55 1.83529 0.00014 0.00055 0.00117 0.00172 1.83701 R56 1.83194 0.00011 0.00017 0.00051 0.00068 1.83262 R57 1.82692 0.00001 -0.00040 -0.00035 -0.00075 1.82618 R58 1.82954 -0.00002 0.00004 -0.00004 -0.00001 1.82953 R59 2.98320 0.00735 -0.00067 0.00128 0.00060 2.98381 R60 1.87394 -0.00002 0.00506 0.00320 0.00826 1.88219 R61 3.03654 0.00104 0.00027 0.00139 0.00166 3.03821 R62 1.83587 0.00017 0.00089 0.00006 0.00095 1.83682 R63 2.79614 -0.00067 0.00014 -0.00058 -0.00044 2.79569 R64 2.78841 0.00040 0.00036 0.00047 0.00083 2.78924 R65 3.01756 0.00032 -0.00179 -0.00229 -0.00408 3.01348 R66 3.04963 -0.00227 0.00257 0.00542 0.00799 3.05761 R67 3.12233 0.00253 0.00550 0.00781 0.01331 3.13564 R68 3.06775 -0.00391 -0.00506 -0.01001 -0.01507 3.05268 A1 1.89625 -0.00057 -0.00147 -0.00246 -0.00394 1.89231 A2 1.89533 -0.00000 0.00186 -0.00129 0.00056 1.89589 A3 1.98246 -0.00007 -0.00003 -0.00100 -0.00103 1.98143 A4 1.88637 0.00082 -0.00290 0.00430 0.00141 1.88777 A5 1.89140 0.00002 -0.00037 0.00085 0.00048 1.89188 A6 1.90981 -0.00015 0.00270 -0.00011 0.00258 1.91240 A7 2.09553 -0.00024 0.00023 -0.00107 -0.00085 2.09468 A8 2.12105 0.00005 0.00033 0.00011 0.00044 2.12149 A9 2.06652 0.00020 -0.00058 0.00101 0.00044 2.06696 A10 2.16260 0.00032 -0.00026 0.00184 0.00157 2.16417 A11 2.12915 -0.00062 0.00047 -0.00455 -0.00408 2.12507 A12 1.99142 0.00030 -0.00018 0.00269 0.00251 1.99393 A13 1.88646 0.00001 0.00045 0.00044 0.00088 1.88734 A14 1.89291 -0.00002 -0.00016 -0.00018 -0.00034 1.89257 A15 1.88343 0.00001 -0.00038 0.00018 -0.00020 1.88324 A16 1.95172 -0.00001 0.00023 -0.00058 -0.00035 1.95137 A17 1.95372 -0.00001 0.00040 0.00025 0.00065 1.95437 A18 1.89352 0.00002 -0.00057 -0.00009 -0.00066 1.89286 A19 1.85942 0.00066 -0.00502 -0.00002 -0.00505 1.85437 A20 1.91913 -0.00041 -0.00100 -0.00733 -0.00834 1.91078 A21 1.95090 -0.00026 0.00385 0.00342 0.00728 1.95818 A22 1.90220 -0.00006 0.00087 0.00145 0.00227 1.90447 A23 1.90711 -0.00003 -0.00041 0.00272 0.00233 1.90943 A24 1.92348 0.00012 0.00148 -0.00018 0.00130 1.92479 A25 1.96173 -0.00002 -0.00053 -0.00019 -0.00073 1.96100 A26 2.21805 0.00004 0.00031 0.00036 0.00066 2.21871 A27 2.10340 -0.00002 0.00022 -0.00016 0.00006 2.10346 A28 1.99270 0.00007 0.00090 0.00219 0.00306 1.99575 A29 2.12930 -0.00034 0.00209 -0.00234 -0.00030 2.12900 A30 2.16084 0.00028 -0.00264 0.00014 -0.00254 2.15830 A31 1.97475 0.00004 -0.00117 -0.00246 -0.00363 1.97111 A32 1.88423 0.00019 0.00077 -0.00011 0.00067 1.88490 A33 1.88768 -0.00017 -0.00001 0.00163 0.00163 1.88931 A34 1.87737 -0.00115 0.00179 -0.00018 0.00162 1.87898 A35 1.91583 0.00050 -0.00044 0.00053 0.00008 1.91591 A36 1.92381 0.00062 -0.00095 0.00061 -0.00035 1.92346 A37 2.00760 -0.00026 0.00298 -0.00173 0.00129 2.00889 A38 1.94366 -0.00061 0.00807 0.00355 0.01166 1.95532 A39 1.87874 0.00046 -0.00710 -0.00405 -0.01116 1.86758 A40 1.83301 0.00074 -0.00310 0.00357 0.00022 1.83324 A41 1.92957 -0.00042 0.00562 0.00174 0.00739 1.93696 A42 1.86693 0.00010 -0.00683 -0.00299 -0.00970 1.85723 A43 1.90392 0.00063 0.00308 0.00582 0.00891 1.91283 A44 1.92555 0.00191 0.00582 -0.00110 0.00475 1.93030 A45 1.91710 0.00107 -0.00008 0.00085 0.00080 1.91789 A46 1.95198 -0.00250 -0.00640 0.00140 -0.00507 1.94691 A47 1.89917 -0.00188 -0.00023 -0.00769 -0.00796 1.89122 A48 1.86560 0.00076 -0.00230 0.00045 -0.00192 1.86368 A49 1.91273 0.00049 0.00066 -0.00006 0.00058 1.91331 A50 1.91462 -0.00007 0.00119 0.00101 0.00220 1.91682 A51 1.88935 -0.00025 -0.00173 0.00033 -0.00139 1.88797 A52 1.92187 -0.00037 -0.00032 -0.00090 -0.00122 1.92065 A53 1.89092 0.00009 0.00023 -0.00094 -0.00072 1.89021 A54 1.93386 0.00012 -0.00005 0.00056 0.00051 1.93437 A55 1.77668 -0.00089 0.00328 -0.00360 -0.00048 1.77620 A56 1.93468 0.00031 -0.00025 0.00559 0.00535 1.94003 A57 1.97435 0.00030 0.00089 -0.00053 0.00041 1.97476 A58 1.86661 0.00063 -0.00142 0.00360 0.00219 1.86880 A59 1.96250 -0.00012 -0.00121 -0.00664 -0.00778 1.95472 A60 1.94036 -0.00024 -0.00110 0.00143 0.00029 1.94065 A61 1.95614 -0.00098 -0.00148 -0.00480 -0.00626 1.94988 A62 1.91480 0.00142 0.00397 0.01164 0.01551 1.93031 A63 1.89774 -0.00021 0.00003 0.00471 0.00470 1.90243 A64 1.90696 0.00024 -0.00413 -0.01316 -0.01722 1.88973 A65 1.86535 -0.00032 0.00032 0.00146 0.00180 1.86714 A66 1.92230 -0.00020 0.00125 -0.00004 0.00109 1.92339 A67 1.75227 0.00007 0.00210 0.00023 0.00196 1.75424 A68 1.97063 -0.00044 -0.00097 -0.00345 -0.00430 1.96634 A69 1.89400 0.00023 0.00164 0.00137 0.00299 1.89699 A70 1.97187 0.00018 -0.00423 -0.00263 -0.00672 1.96515 A71 1.91059 -0.00003 0.00531 0.00672 0.01205 1.92264 A72 1.95339 0.00000 -0.00293 -0.00164 -0.00460 1.94879 A73 2.04270 -0.00001 -0.00381 -0.00140 -0.00511 2.03758 A74 1.86766 0.00010 0.00455 0.00119 0.00536 1.87301 A75 1.87357 -0.00008 0.00037 -0.00053 -0.00012 1.87345 A76 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-3.00686 D83 1.15589 0.00204 0.00671 0.00737 0.01411 1.17000 D84 -0.94740 0.00156 0.00278 -0.00252 0.00021 -0.94719 D85 1.22532 -0.00004 0.00263 -0.00486 -0.00224 1.22308 D86 -0.89635 -0.00068 0.00610 0.00697 0.01312 -0.88324 D87 -2.99964 -0.00116 0.00217 -0.00292 -0.00079 -3.00043 D88 0.89887 0.00123 0.00278 -0.00760 -0.00484 0.89404 D89 2.93997 -0.00092 0.00564 -0.01326 -0.00763 2.93235 D90 -1.25020 -0.00160 0.00206 -0.01132 -0.00927 -1.25946 D91 3.03378 0.00243 0.00806 -0.00403 0.00399 3.03777 D92 -1.20831 0.00028 0.01092 -0.00969 0.00120 -1.20710 D93 0.88471 -0.00041 0.00734 -0.00775 -0.00044 0.88427 D94 -1.19244 0.00068 0.00119 -0.00751 -0.00630 -1.19874 D95 0.84866 -0.00147 0.00405 -0.01316 -0.00909 0.83957 D96 2.94167 -0.00215 0.00047 -0.01123 -0.01073 2.93094 D97 -2.26825 -0.00590 -0.00414 -0.02703 -0.03124 -2.29949 D98 0.94477 -0.00378 -0.02568 -0.04430 -0.06994 0.87483 D99 1.89244 -0.00633 -0.00781 -0.03464 -0.04247 1.84997 D100 -1.17772 -0.00421 -0.02934 -0.05191 -0.08117 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0.05105 2.78699 D155 -1.45025 -0.00659 0.00820 0.04017 0.04836 -1.40189 D156 0.63062 -0.00064 0.01219 0.03450 0.04669 0.67731 D157 3.12645 -0.00232 -0.01578 -0.02338 -0.03924 3.08721 D158 -0.08683 -0.00437 0.00559 -0.00625 -0.00058 -0.08741 D159 -0.00926 -0.00353 -0.01500 -0.02357 -0.03865 -0.04792 D160 3.06064 -0.00558 0.00637 -0.00644 0.00002 3.06065 D161 -0.14345 -0.00031 -0.09267 -0.15049 -0.24320 -0.38665 D162 -2.42253 -0.00150 -0.09132 -0.15827 -0.24976 -2.67229 D163 2.07201 -0.00468 -0.08278 -0.15819 -0.24075 1.83126 D164 -0.18392 0.00140 0.03264 0.07524 0.10788 -0.07605 D165 -2.43370 -0.00884 0.03778 0.07392 0.11170 -2.32201 D166 2.03753 0.01039 0.03526 0.07745 0.11271 2.15024 D167 3.07151 0.00026 -0.01613 -0.01066 -0.02690 3.04461 D168 0.79166 0.00011 -0.01053 -0.01345 -0.02400 0.76766 D169 -1.35917 0.00079 -0.00421 -0.00583 -0.00991 -1.36908 D170 1.79821 0.00206 -0.00321 -0.01716 -0.02036 1.77785 D171 -0.43680 -0.00408 0.00054 -0.01517 -0.01464 -0.45144 D172 -2.67208 0.00097 -0.00321 -0.02221 -0.02541 -2.69749 D173 -1.59158 0.00653 -0.01255 -0.00428 -0.01691 -1.60849 D174 0.67279 0.00221 -0.00211 -0.00530 -0.00747 0.66531 D175 2.87830 0.00240 -0.00110 0.00040 -0.00056 2.87774 D176 2.57891 -0.00199 -0.01195 -0.00234 -0.01428 2.56463 D177 -1.51365 0.00316 -0.01310 -0.00618 -0.01930 -1.53295 D178 0.70740 -0.00165 -0.01456 -0.00130 -0.01584 0.69155 Item Value Threshold Converged? Maximum Force 0.027538 0.002500 NO RMS Force 0.002693 0.001667 NO Maximum Displacement 0.529132 0.010000 NO RMS Displacement 0.126278 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144230 3.616255 -0.254733 2 6 0 -7.342157 2.338082 0.653081 3 6 0 -7.000903 1.036311 0.745616 4 6 0 7.470620 -1.457794 -0.170322 5 6 0 -2.339393 -1.481462 -0.056671 6 6 0 -6.611198 3.220015 -0.243546 7 6 0 -5.214328 1.217759 -0.871868 8 6 0 6.401744 -0.440340 -0.527358 9 6 0 -3.591700 -2.058226 0.594795 10 6 0 4.238948 1.406921 0.134943 11 6 0 6.737082 0.975091 -0.040002 12 6 0 -4.469506 -2.923222 -0.329036 13 6 0 5.589605 1.925246 -0.391693 14 6 0 -5.411779 -1.876156 -0.935592 15 6 0 -5.635876 -0.955145 0.288401 16 6 0 4.063548 -0.069302 -0.259698 17 6 0 2.160627 2.721669 0.423476 18 7 0 -5.586636 2.545280 -0.943641 19 7 0 3.147017 2.226351 -0.364086 20 7 0 -5.988649 0.446839 0.007161 21 8 0 7.173771 -2.667892 -0.850804 22 8 0 7.939105 1.419862 -0.645515 23 8 0 -5.273578 -3.822952 0.422161 24 8 0 5.885681 3.209733 0.161547 25 8 0 -6.612438 -2.439377 -1.417271 26 8 0 0.264353 0.276271 2.115964 27 8 0 2.778834 -3.104974 0.865788 28 8 0 -6.799879 4.411273 -0.419018 29 8 0 -4.295665 0.765482 -1.540862 30 8 0 2.096473 2.464024 1.631594 31 8 0 0.046172 0.571620 -0.484057 32 8 0 2.320448 -2.184605 -1.518893 33 8 0 5.183095 -0.839442 0.105074 34 8 0 -4.470673 -1.025105 1.086757 35 8 0 -1.542485 -0.925999 1.018186 36 8 0 2.962735 -0.586560 0.466618 37 8 0 0.753243 -1.718393 0.569785 38 15 0 -0.108792 -0.306258 0.696617 39 15 0 2.222651 -1.921673 -0.069795 40 1 0 0.154823 3.167885 -0.134533 41 1 0 1.142054 4.587930 0.249479 42 1 0 1.331384 3.758165 -1.322766 43 1 0 -8.147928 2.755323 1.242120 44 1 0 -7.515694 0.357607 1.416726 45 1 0 7.471761 -1.592753 0.922539 46 1 0 8.443822 -1.044985 -0.470875 47 1 0 -1.775443 -2.287464 -0.542610 48 1 0 -2.573821 -0.696525 -0.776925 49 1 0 6.279320 -0.438308 -1.622416 50 1 0 -3.263262 -2.628861 1.471441 51 1 0 4.213383 1.477094 1.224708 52 1 0 6.838315 0.945910 1.056807 53 1 0 -3.893213 -3.454103 -1.099802 54 1 0 5.546898 1.985119 -1.490985 55 1 0 -4.877054 -1.336705 -1.719354 56 1 0 -6.487726 -1.356366 0.847090 57 1 0 3.868416 -0.169169 -1.337727 58 1 0 -5.029000 3.108244 -1.576926 59 1 0 3.112766 2.409940 -1.357952 60 1 0 7.833153 -3.325491 -0.584138 61 1 0 8.062242 2.331414 -0.331043 62 1 0 -4.681974 -4.443325 0.875608 63 1 0 5.825091 3.875294 -0.536470 64 1 0 -6.926888 -1.885310 -2.146271 65 1 0 0.890314 1.047706 2.044535 66 1 0 3.037338 -3.856516 0.306191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1642255 0.0359287 0.0310053 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5416.1770458499 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.97314133 A.U. after 13 cycles Convg = 0.2535D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028559424 RMS 0.002989564 Step number 18 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 7.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00223 0.00239 0.00268 0.00360 0.00497 Eigenvalues --- 0.00673 0.00694 0.01227 0.01344 0.01348 Eigenvalues --- 0.01359 0.01412 0.01469 0.01571 0.01826 Eigenvalues --- 0.02090 0.02185 0.02326 0.02458 0.02504 Eigenvalues --- 0.02623 0.02666 0.02672 0.02730 0.02782 Eigenvalues --- 0.02806 0.02842 0.02870 0.02961 0.03107 Eigenvalues --- 0.03421 0.03693 0.03749 0.04081 0.04185 Eigenvalues --- 0.04304 0.04414 0.04660 0.04751 0.04811 Eigenvalues --- 0.04936 0.05120 0.05284 0.05302 0.05385 Eigenvalues --- 0.05438 0.05479 0.05540 0.05578 0.05649 Eigenvalues --- 0.05740 0.05751 0.05802 0.05901 0.06056 Eigenvalues --- 0.06078 0.06098 0.06651 0.07037 0.07226 Eigenvalues --- 0.07578 0.07663 0.07844 0.08006 0.08456 Eigenvalues --- 0.08512 0.09362 0.09564 0.10873 0.10960 Eigenvalues --- 0.11455 0.11866 0.12826 0.13107 0.13585 Eigenvalues --- 0.13669 0.13680 0.14211 0.14455 0.14904 Eigenvalues --- 0.15822 0.15940 0.15985 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16016 0.16047 0.16120 0.16168 0.16261 Eigenvalues --- 0.16769 0.17168 0.17451 0.17777 0.18333 Eigenvalues --- 0.18579 0.18924 0.19448 0.19699 0.20463 Eigenvalues --- 0.20719 0.21150 0.21989 0.22071 0.22152 Eigenvalues --- 0.22384 0.22542 0.22972 0.23872 0.24569 Eigenvalues --- 0.24614 0.24769 0.24950 0.25026 0.25277 Eigenvalues --- 0.25433 0.25802 0.26083 0.26249 0.27153 Eigenvalues --- 0.27279 0.27427 0.28093 0.28500 0.28722 Eigenvalues --- 0.33205 0.33675 0.33865 0.34048 0.34067 Eigenvalues --- 0.34135 0.34139 0.34209 0.34231 0.34258 Eigenvalues --- 0.34312 0.34534 0.34565 0.34594 0.34677 Eigenvalues --- 0.34724 0.35972 0.38383 0.38550 0.38765 Eigenvalues --- 0.39160 0.39485 0.41454 0.41518 0.41626 Eigenvalues --- 0.41720 0.41776 0.42889 0.44171 0.48407 Eigenvalues --- 0.48868 0.49072 0.50757 0.51091 0.51116 Eigenvalues --- 0.51369 0.51402 0.51445 0.51547 0.53547 Eigenvalues --- 0.55513 0.56914 0.58028 0.60773 0.61176 Eigenvalues --- 0.62699 0.64047 0.66406 0.73133 0.77138 Eigenvalues --- 0.79102 0.92407 0.93196 0.93575 0.94192 Eigenvalues --- 0.95865 0.96409 0.97827 0.99349 0.99664 Eigenvalues --- 1.01584 16.366131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.634 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.54459 -0.76067 0.07509 0.14099 Cosine: 0.722 > 0.710 Length: 1.464 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.16477094 RMS(Int)= 0.01326250 Iteration 2 RMS(Cart)= 0.01588824 RMS(Int)= 0.00086277 Iteration 3 RMS(Cart)= 0.00086301 RMS(Int)= 0.00010824 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00010824 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86174 -0.00033 -0.00163 -0.00096 -0.00259 2.85916 R2 2.06526 -0.00028 0.00071 0.00053 0.00124 2.06650 R3 2.06870 -0.00008 -0.00067 -0.00076 -0.00143 2.06727 R4 2.06652 0.00033 0.00086 0.00072 0.00157 2.06809 R5 2.54912 0.00020 0.00016 0.00019 0.00035 2.54947 R6 2.74892 -0.00015 -0.00030 0.00043 0.00013 2.74905 R7 2.04433 -0.00011 -0.00035 -0.00014 -0.00049 2.04385 R8 2.61674 0.00024 0.00096 0.00099 0.00195 2.61869 R9 2.04932 -0.00010 -0.00040 -0.00020 -0.00060 2.04872 R10 2.86914 -0.00011 -0.00010 -0.00023 -0.00033 2.86881 R11 2.68282 0.00027 0.00019 0.00028 0.00047 2.68329 R12 2.08090 0.00004 -0.00010 0.00015 0.00005 2.08094 R13 2.07686 -0.00006 -0.00006 -0.00023 -0.00029 2.07658 R14 2.88165 -0.00046 -0.00110 -0.00056 -0.00166 2.88000 R15 2.73777 -0.00109 0.00131 -0.00036 0.00094 2.73871 R16 2.07338 -0.00004 -0.00048 -0.00025 -0.00073 2.07264 R17 2.06132 0.00073 0.00003 0.00126 0.00129 2.06261 R18 2.66922 0.00009 0.00073 0.00089 0.00162 2.67084 R19 2.30321 0.00040 -0.00010 -0.00008 -0.00018 2.30303 R20 2.60897 0.00021 -0.00069 -0.00030 -0.00098 2.60799 R21 2.65006 0.00099 -0.00209 -0.00131 -0.00340 2.64666 R22 2.31138 -0.00003 0.00049 0.00073 0.00122 2.31260 R23 2.89900 0.00205 -0.00040 -0.00036 -0.00075 2.89824 R24 2.70195 -0.00024 0.00030 0.00103 0.00135 2.70330 R25 2.08226 0.00004 -0.00020 -0.00018 -0.00039 2.08187 R26 2.91056 0.00063 0.00037 0.00105 0.00139 2.91195 R27 2.72669 -0.00110 -0.00050 -0.00236 -0.00278 2.72391 R28 2.07182 0.00030 0.00038 0.00105 0.00143 2.07325 R29 2.90937 -0.00091 -0.00175 -0.00320 -0.00497 2.90440 R30 2.90658 -0.00555 0.00278 -0.00140 0.00138 2.90796 R31 2.74681 0.00011 -0.00017 0.00096 0.00079 2.74760 R32 2.06419 0.00017 0.00025 0.00032 0.00057 2.06476 R33 2.89269 0.00072 -0.00167 -0.00048 -0.00218 2.89051 R34 2.67870 0.00021 -0.00201 -0.00179 -0.00380 2.67490 R35 2.08221 0.00007 0.00030 0.00083 0.00113 2.08334 R36 2.89821 0.00002 0.00173 0.00423 0.00586 2.90407 R37 2.68603 -0.00107 -0.00047 -0.00316 -0.00363 2.68240 R38 2.07700 -0.00002 0.00071 0.00041 0.00112 2.07812 R39 2.70148 -0.00054 0.00059 -0.00156 -0.00096 2.70052 R40 2.08200 0.00011 -0.00020 0.00026 0.00006 2.08207 R41 2.92550 -0.00020 -0.00053 -0.00158 -0.00214 2.92337 R42 2.66633 0.00085 0.00176 0.00274 0.00451 2.67084 R43 2.06250 -0.00049 -0.00029 -0.00065 -0.00094 2.06157 R44 2.78317 -0.00098 0.00190 -0.00026 0.00164 2.78481 R45 2.67245 -0.00007 -0.00305 -0.00228 -0.00525 2.66721 R46 2.06902 0.00027 -0.00037 0.00037 0.00000 2.06902 R47 2.65879 -0.00060 0.00098 0.00031 0.00132 2.66011 R48 2.67707 -0.00437 0.00059 0.00006 0.00065 2.67772 R49 2.07887 0.00018 -0.00015 0.00066 0.00051 2.07938 R50 2.56235 0.00554 -0.00010 0.00251 0.00241 2.56476 R51 2.33750 0.00068 -0.00032 -0.00076 -0.00108 2.33642 R52 1.91687 -0.00011 -0.00031 -0.00014 -0.00044 1.91643 R53 1.91101 -0.00009 -0.00038 -0.00013 -0.00051 1.91050 R54 1.83053 -0.00002 0.00011 0.00002 0.00014 1.83067 R55 1.83701 0.00008 0.00064 0.00119 0.00183 1.83883 R56 1.83262 0.00003 0.00027 0.00046 0.00073 1.83335 R57 1.82618 0.00039 -0.00020 0.00073 0.00053 1.82671 R58 1.82953 0.00003 -0.00003 0.00023 0.00021 1.82974 R59 2.98381 0.00575 0.00178 0.00293 0.00470 2.98851 R60 1.88219 -0.00234 0.00131 0.00054 0.00185 1.88404 R61 3.03821 0.00092 0.00103 0.00125 0.00228 3.04049 R62 1.83682 -0.00030 0.00010 0.00013 0.00024 1.83705 R63 2.79569 -0.00032 -0.00048 -0.00043 -0.00091 2.79478 R64 2.78924 0.00004 0.00025 0.00019 0.00044 2.78968 R65 3.01348 0.00049 -0.00099 -0.00241 -0.00339 3.01009 R66 3.05761 -0.00438 0.00321 0.00442 0.00763 3.06525 R67 3.13564 0.00155 0.00437 0.00625 0.01061 3.14626 R68 3.05268 -0.00290 -0.00519 -0.00956 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-0.00032 0.00957 0.01435 0.02388 1.38675 D118 1.38166 0.00033 0.00958 0.02124 0.03077 1.41242 D119 -0.71381 -0.00021 0.01206 0.01920 0.03127 -0.68253 D120 -2.88315 -0.00022 0.01424 0.02114 0.03546 -2.84769 D121 -2.76986 0.00062 0.00921 0.02225 0.03132 -2.73854 D122 1.41785 0.00009 0.01169 0.02021 0.03183 1.44968 D123 -0.75149 0.00007 0.01387 0.02215 0.03601 -0.71547 D124 -1.12881 -0.00033 0.02971 0.05296 0.08289 -1.04592 D125 -3.05467 0.00032 0.02798 0.04649 0.07427 -2.98040 D126 1.08808 -0.00014 0.03191 0.04839 0.08030 1.16838 D127 -1.92771 0.00113 0.09485 0.23397 0.32869 -1.59901 D128 2.21371 0.00085 0.09936 0.24025 0.33981 2.55352 D129 0.17704 0.00154 0.10219 0.24880 0.35093 0.52797 D130 2.69126 -0.00059 0.00539 -0.01983 -0.01441 2.67685 D131 0.51361 0.00056 0.00428 -0.00619 -0.00184 0.51177 D132 -1.54059 -0.00030 0.00419 -0.01784 -0.01369 -1.55428 D133 -1.49561 -0.00044 0.00268 -0.01708 -0.01438 -1.50998 D134 2.60994 0.00071 0.00156 -0.00344 -0.00181 2.60812 D135 0.55574 -0.00016 0.00148 -0.01509 -0.01366 0.54207 D136 0.69220 -0.00034 0.00267 -0.02023 -0.01761 0.67459 D137 -1.48544 0.00080 0.00155 -0.00660 -0.00505 -1.49049 D138 2.74354 -0.00006 0.00146 -0.01824 -0.01689 2.72665 D139 -2.63997 0.00028 -0.00178 -0.00938 -0.01098 -2.65095 D140 1.67410 -0.00027 -0.00030 -0.01443 -0.01489 1.65920 D141 -0.49942 0.00007 -0.00289 -0.01113 -0.01403 -0.51345 D142 2.37606 -0.00039 0.00972 -0.01166 -0.00215 2.37390 D143 -0.89822 -0.00072 0.00425 -0.02360 -0.01956 -0.91778 D144 -1.75901 -0.00072 0.00924 -0.02125 -0.01180 -1.77080 D145 1.24990 -0.00105 0.00378 -0.03319 -0.02920 1.22070 D146 0.30315 -0.00025 0.01010 -0.01010 -0.00001 0.30313 D147 -2.97113 -0.00058 0.00463 -0.02204 -0.01742 -2.98855 D148 -0.14765 -0.00054 -0.01115 -0.00456 -0.01588 -0.16353 D149 -2.38847 -0.00085 -0.00872 0.00684 -0.00189 -2.39036 D150 1.88111 -0.00071 -0.00996 -0.00078 -0.01068 1.87043 D151 -1.07567 -0.00270 0.00757 -0.00377 0.00379 -1.07188 D152 -3.12789 0.01322 0.00800 0.00501 0.01299 -3.11490 D153 1.08586 0.00191 0.01251 0.00201 0.01451 1.10037 D154 2.78699 -0.00275 0.01915 0.03955 0.05868 2.84567 D155 -1.40189 -0.00596 0.01788 0.03411 0.05202 -1.34987 D156 0.67731 0.00148 0.01520 0.03729 0.05248 0.72980 D157 3.08721 0.00039 -0.01784 0.02900 0.01117 3.09838 D158 -0.08741 -0.00297 -0.01125 -0.01001 -0.02127 -0.10868 D159 -0.04792 -0.00131 -0.01310 0.02134 0.00824 -0.03967 D160 3.06065 -0.00467 -0.00651 -0.01767 -0.02420 3.03646 D161 -0.38665 0.00100 -0.07714 -0.11033 -0.18750 -0.57415 D162 -2.67229 0.00092 -0.08101 -0.10494 -0.18590 -2.85819 D163 1.83126 -0.00241 -0.07994 -0.10159 -0.18155 1.64971 D164 -0.07605 0.00154 0.04054 0.07892 0.11944 0.04339 D165 -2.32201 -0.00952 0.03986 0.08025 0.12012 -2.20189 D166 2.15024 0.01098 0.04130 0.08107 0.12238 2.27262 D167 3.04461 -0.00022 -0.00369 0.00074 -0.00292 3.04169 D168 0.76766 0.00077 -0.00574 0.00781 0.00207 0.76974 D169 -1.36908 0.00148 -0.00165 0.01245 0.01077 -1.35831 D170 1.77785 0.00395 -0.01256 -0.03318 -0.04574 1.73211 D171 -0.45144 -0.00259 -0.01125 -0.03221 -0.04346 -0.49490 D172 -2.69749 0.00443 -0.01596 -0.04042 -0.05638 -2.75388 D173 -1.60849 0.00799 -0.00698 -0.01497 -0.02188 -1.63037 D174 0.66531 0.00359 -0.00576 -0.00719 -0.01297 0.65234 D175 2.87774 0.00267 -0.00294 -0.00935 -0.01234 2.86541 D176 2.56463 -0.00013 -0.00143 0.02254 0.02113 2.58577 D177 -1.53295 0.00648 -0.00413 0.02060 0.01643 -1.51652 D178 0.69155 0.00073 -0.00046 0.02482 0.02437 0.71592 Item Value Threshold Converged? Maximum Force 0.028559 0.002500 NO RMS Force 0.002990 0.001667 NO Maximum Displacement 0.604877 0.010000 NO RMS Displacement 0.162640 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403828 3.741878 -0.332316 2 6 0 -7.542164 2.196166 0.668688 3 6 0 -7.133175 0.914906 0.774642 4 6 0 7.421919 -1.667807 -0.094210 5 6 0 -2.358381 -1.370015 -0.056296 6 6 0 -6.866168 3.101098 -0.248033 7 6 0 -5.364843 1.167732 -0.852328 8 6 0 6.437781 -0.581827 -0.490148 9 6 0 -3.573134 -2.001949 0.612808 10 6 0 4.406814 1.419509 0.103449 11 6 0 6.862780 0.807595 0.000842 12 6 0 -4.406062 -2.918230 -0.304337 13 6 0 5.802144 1.840063 -0.384798 14 6 0 -5.426497 -1.930202 -0.890994 15 6 0 -5.675539 -1.012049 0.328889 16 6 0 4.128382 -0.040396 -0.295471 17 6 0 2.355212 2.779405 0.344208 18 7 0 -5.807688 2.471782 -0.941670 19 7 0 3.378989 2.309082 -0.412560 20 7 0 -6.100474 0.367104 0.030499 21 8 0 7.055866 -2.863211 -0.767441 22 8 0 8.110160 1.157861 -0.569238 23 8 0 -5.125398 -3.887975 0.442011 24 8 0 6.212743 3.084508 0.185252 25 8 0 -6.606211 -2.568954 -1.335767 26 8 0 0.190063 0.512648 2.061541 27 8 0 2.694270 -2.963578 0.884131 28 8 0 -7.123332 4.275821 -0.445889 29 8 0 -4.413788 0.758727 -1.504892 30 8 0 2.209354 2.442715 1.524887 31 8 0 -0.020819 0.729883 -0.548988 32 8 0 2.275202 -2.103125 -1.529830 33 8 0 5.174661 -0.892681 0.105081 34 8 0 -4.493000 -1.004547 1.099385 35 8 0 -1.572307 -0.763754 0.999594 36 8 0 2.973928 -0.464055 0.408519 37 8 0 0.732471 -1.522797 0.549008 38 15 0 -0.157151 -0.119401 0.654082 39 15 0 2.183196 -1.789607 -0.090210 40 1 0 0.416190 3.273500 -0.364526 41 1 0 1.337280 4.652187 0.270711 42 1 0 1.697663 4.001285 -1.354104 43 1 0 -8.364063 2.578425 1.258708 44 1 0 -7.609042 0.222241 1.459561 45 1 0 7.387358 -1.787739 0.999882 46 1 0 8.428841 -1.329167 -0.375214 47 1 0 -1.763686 -2.152852 -0.542574 48 1 0 -2.640672 -0.605408 -0.782266 49 1 0 6.348874 -0.576976 -1.588220 50 1 0 -3.211523 -2.552220 1.490366 51 1 0 4.359671 1.479301 1.193415 52 1 0 6.926941 0.777360 1.101012 53 1 0 -3.804703 -3.390532 -1.094669 54 1 0 5.799483 1.909896 -1.484362 55 1 0 -4.947600 -1.369323 -1.694865 56 1 0 -6.497358 -1.450568 0.904284 57 1 0 3.950277 -0.136014 -1.377102 58 1 0 -5.282915 3.053895 -1.585268 59 1 0 3.402800 2.540918 -1.396324 60 1 0 7.667228 -3.559155 -0.483947 61 1 0 8.244775 2.090550 -0.326680 62 1 0 -4.480032 -4.422180 0.931247 63 1 0 5.946492 3.804941 -0.401692 64 1 0 -6.977374 -2.033541 -2.052072 65 1 0 0.922342 1.185594 1.991519 66 1 0 3.028006 -3.700245 0.344713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1685692 0.0348883 0.0303032 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5397.8776587572 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.97537286 A.U. after 13 cycles Convg = 0.2921D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025346562 RMS 0.002959401 Step number 19 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 8.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00236 0.00266 0.00348 0.00496 Eigenvalues --- 0.00559 0.00677 0.01225 0.01335 0.01345 Eigenvalues --- 0.01355 0.01405 0.01470 0.01526 0.01853 Eigenvalues --- 0.02048 0.02148 0.02327 0.02433 0.02518 Eigenvalues --- 0.02625 0.02659 0.02671 0.02704 0.02742 Eigenvalues --- 0.02797 0.02810 0.02873 0.02981 0.03160 Eigenvalues --- 0.03414 0.03650 0.03763 0.04166 0.04234 Eigenvalues --- 0.04335 0.04394 0.04559 0.04701 0.04790 Eigenvalues --- 0.04994 0.05111 0.05246 0.05294 0.05370 Eigenvalues --- 0.05437 0.05497 0.05547 0.05579 0.05617 Eigenvalues --- 0.05729 0.05757 0.05805 0.05869 0.06023 Eigenvalues --- 0.06081 0.06181 0.06668 0.07056 0.07113 Eigenvalues --- 0.07585 0.07624 0.07866 0.08057 0.08420 Eigenvalues --- 0.08864 0.09439 0.09615 0.10879 0.10976 Eigenvalues --- 0.11474 0.11724 0.12915 0.13358 0.13589 Eigenvalues --- 0.13670 0.13732 0.14254 0.14551 0.15058 Eigenvalues --- 0.15799 0.15870 0.15970 0.15996 0.15999 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16013 0.16046 0.16083 0.16229 0.16302 Eigenvalues --- 0.16794 0.17298 0.17472 0.17821 0.18486 Eigenvalues --- 0.18550 0.18762 0.19447 0.19673 0.20408 Eigenvalues --- 0.20707 0.21259 0.22011 0.22060 0.22191 Eigenvalues --- 0.22383 0.22516 0.23137 0.23842 0.24517 Eigenvalues --- 0.24622 0.24863 0.24998 0.25006 0.25312 Eigenvalues --- 0.25470 0.25916 0.26239 0.26595 0.27239 Eigenvalues --- 0.27391 0.27491 0.28093 0.28690 0.28843 Eigenvalues --- 0.33057 0.33671 0.33862 0.34048 0.34068 Eigenvalues --- 0.34134 0.34149 0.34209 0.34231 0.34274 Eigenvalues --- 0.34311 0.34536 0.34575 0.34602 0.34673 Eigenvalues --- 0.34724 0.35865 0.38343 0.38591 0.38846 Eigenvalues --- 0.39163 0.39485 0.41425 0.41505 0.41624 Eigenvalues --- 0.41726 0.41818 0.42945 0.44122 0.48406 Eigenvalues --- 0.48790 0.49070 0.50619 0.51101 0.51120 Eigenvalues --- 0.51391 0.51412 0.51436 0.51535 0.53637 Eigenvalues --- 0.55605 0.57036 0.58081 0.60772 0.61188 Eigenvalues --- 0.62662 0.64044 0.66055 0.73613 0.77148 Eigenvalues --- 0.78855 0.92314 0.93419 0.93766 0.94195 Eigenvalues --- 0.95946 0.96438 0.97966 0.99354 0.99780 Eigenvalues --- 1.01552 15.273351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.615 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.67204 -0.96849 -0.61184 0.90829 Cosine: 0.756 > 0.710 Length: 1.440 GDIIS step was calculated using 4 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.11593766 RMS(Int)= 0.01481156 Iteration 2 RMS(Cart)= 0.01620681 RMS(Int)= 0.00116047 Iteration 3 RMS(Cart)= 0.00114423 RMS(Int)= 0.00025926 Iteration 4 RMS(Cart)= 0.00000410 RMS(Int)= 0.00025925 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025925 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85916 0.00017 -0.00126 0.00041 -0.00085 2.85831 R2 2.06650 0.00021 -0.00018 0.00071 0.00054 2.06704 R3 2.06727 -0.00004 -0.00091 0.00030 -0.00061 2.06666 R4 2.06809 0.00007 0.00135 -0.00027 0.00109 2.06918 R5 2.54947 0.00014 0.00052 0.00036 0.00090 2.55037 R6 2.74905 -0.00012 -0.00140 0.00112 -0.00026 2.74879 R7 2.04385 0.00006 -0.00123 0.00080 -0.00043 2.04341 R8 2.61869 -0.00049 0.00055 0.00032 0.00087 2.61956 R9 2.04872 0.00011 -0.00128 0.00084 -0.00044 2.04828 R10 2.86881 0.00008 -0.00034 0.00126 0.00092 2.86972 R11 2.68329 0.00026 0.00094 0.00086 0.00180 2.68510 R12 2.08094 0.00004 -0.00001 -0.00000 -0.00001 2.08093 R13 2.07658 0.00001 -0.00037 0.00009 -0.00028 2.07630 R14 2.88000 -0.00015 -0.00310 0.00073 -0.00238 2.87762 R15 2.73871 -0.00155 -0.00353 0.00017 -0.00336 2.73536 R16 2.07264 0.00016 -0.00037 0.00060 0.00023 2.07288 R17 2.06261 0.00001 0.00302 -0.00230 0.00072 2.06333 R18 2.67084 -0.00046 -0.00062 0.00114 0.00052 2.67136 R19 2.30303 0.00041 0.00060 0.00012 0.00072 2.30374 R20 2.60799 0.00051 0.00005 0.00084 0.00087 2.60886 R21 2.64666 0.00205 0.00197 -0.00079 0.00115 2.64781 R22 2.31260 -0.00102 -0.00064 -0.00080 -0.00144 2.31116 R23 2.89824 0.00200 -0.00322 0.00027 -0.00296 2.89529 R24 2.70330 -0.00017 -0.00029 0.00208 0.00179 2.70509 R25 2.08187 0.00004 0.00013 -0.00050 -0.00038 2.08149 R26 2.91195 0.00072 0.00667 0.00329 0.00978 2.92173 R27 2.72391 -0.00035 -0.00259 0.00022 -0.00271 2.72120 R28 2.07325 -0.00001 0.00136 -0.00033 0.00103 2.07429 R29 2.90440 -0.00084 -0.00377 -0.00293 -0.00670 2.89770 R30 2.90796 -0.00458 0.00752 0.00440 0.01194 2.91990 R31 2.74760 0.00099 -0.00217 0.00466 0.00249 2.75009 R32 2.06476 -0.00009 0.00102 -0.00053 0.00049 2.06525 R33 2.89051 0.00084 -0.00116 0.00146 0.00029 2.89080 R34 2.67490 0.00077 0.00122 -0.00028 0.00094 2.67584 R35 2.08334 -0.00004 -0.00012 0.00052 0.00040 2.08374 R36 2.90407 -0.00095 -0.00012 0.00049 0.00063 2.90470 R37 2.68240 -0.00060 -0.00391 -0.00201 -0.00592 2.67648 R38 2.07812 -0.00016 -0.00003 0.00030 0.00027 2.07839 R39 2.70052 -0.00123 -0.00173 -0.00495 -0.00668 2.69384 R40 2.08207 0.00061 0.00037 0.00256 0.00294 2.08501 R41 2.92337 0.00015 -0.00415 -0.00232 -0.00621 2.91716 R42 2.67084 -0.00029 0.00279 -0.00050 0.00229 2.67313 R43 2.06157 -0.00010 -0.00143 0.00291 0.00148 2.06305 R44 2.78481 -0.00091 -0.00462 -0.00114 -0.00576 2.77905 R45 2.66721 0.00084 -0.00119 -0.00104 -0.00227 2.66494 R46 2.06902 0.00038 0.00114 0.00086 0.00200 2.07102 R47 2.66011 -0.00029 0.00126 0.00002 0.00129 2.66140 R48 2.67772 -0.00549 0.00124 -0.00114 0.00010 2.67782 R49 2.07938 0.00008 0.00049 0.00050 0.00100 2.08037 R50 2.56476 0.00666 0.00712 0.00491 0.01203 2.57679 R51 2.33642 0.00035 -0.00239 -0.00101 -0.00340 2.33302 R52 1.91643 0.00010 -0.00102 0.00067 -0.00035 1.91608 R53 1.91050 0.00035 -0.00080 0.00093 0.00013 1.91063 R54 1.83067 -0.00004 0.00009 0.00006 0.00016 1.83082 R55 1.83883 -0.00021 -0.00004 0.00054 0.00050 1.83933 R56 1.83335 -0.00031 0.00005 -0.00045 -0.00039 1.83296 R57 1.82671 0.00106 0.00114 0.00280 0.00393 1.83064 R58 1.82974 -0.00003 0.00009 0.00009 0.00018 1.82992 R59 2.98851 0.00234 0.00392 0.00276 0.00668 2.99519 R60 1.88404 -0.00259 -0.00825 0.00170 -0.00655 1.87749 R61 3.04049 0.00068 0.00066 0.00245 0.00311 3.04360 R62 1.83705 -0.00042 -0.00136 0.00081 -0.00055 1.83651 R63 2.79478 0.00026 -0.00067 0.00036 -0.00030 2.79448 R64 2.78968 -0.00022 -0.00045 0.00034 -0.00011 2.78956 R65 3.01009 0.00097 0.00142 -0.00076 0.00066 3.01075 R66 3.06525 -0.00558 -0.00082 0.00473 0.00391 3.06916 R67 3.14626 -0.00152 -0.00447 0.00399 -0.00048 3.14577 R68 3.03793 -0.00175 0.00160 -0.00761 -0.00601 3.03192 A1 1.88453 -0.00046 -0.00202 -0.00781 -0.00982 1.87471 A2 1.89771 0.00010 -0.00154 0.00576 0.00424 1.90194 A3 1.98170 0.00015 0.00053 -0.00121 -0.00068 1.98102 A4 1.89411 0.00018 0.00787 0.00250 0.01039 1.90450 A5 1.89285 0.00031 0.00102 -0.00004 0.00097 1.89382 A6 1.91109 -0.00027 -0.00540 0.00083 -0.00455 1.90653 A7 2.09369 0.00027 -0.00073 0.00018 -0.00058 2.09311 A8 2.12138 -0.00014 -0.00066 -0.00005 -0.00069 2.12069 A9 2.06808 -0.00013 0.00143 -0.00017 0.00128 2.06936 A10 2.16418 0.00003 -0.00010 -0.00076 -0.00092 2.16326 A11 2.12154 0.00039 -0.00182 0.00073 -0.00106 2.12048 A12 1.99742 -0.00043 0.00185 0.00013 0.00201 1.99942 A13 1.88752 -0.00009 -0.00076 0.00043 -0.00033 1.88719 A14 1.89304 0.00001 0.00064 -0.00089 -0.00025 1.89279 A15 1.88270 0.00012 0.00022 0.00232 0.00254 1.88525 A16 1.95120 -0.00000 -0.00033 -0.00128 -0.00161 1.94959 A17 1.95456 -0.00003 -0.00062 -0.00029 -0.00092 1.95365 A18 1.89272 -0.00000 0.00090 -0.00018 0.00072 1.89344 A19 1.86076 0.00075 0.01278 -0.00331 0.00945 1.87020 A20 1.90803 0.00068 0.00202 0.00731 0.00930 1.91733 A21 1.95663 -0.00094 -0.00856 -0.00561 -0.01417 1.94246 A22 1.90446 -0.00048 -0.00189 0.00158 -0.00033 1.90412 A23 1.90903 -0.00009 -0.00039 -0.00340 -0.00378 1.90525 A24 1.92339 0.00008 -0.00338 0.00335 -0.00003 1.92336 A25 1.96092 0.00008 0.00089 -0.00037 0.00046 1.96138 A26 2.21913 -0.00006 -0.00034 0.00007 -0.00024 2.21890 A27 2.10313 -0.00002 -0.00054 0.00029 -0.00022 2.10291 A28 1.99591 -0.00054 -0.00206 -0.00095 -0.00303 1.99288 A29 2.13017 -0.00076 -0.00203 0.00466 0.00282 2.13299 A30 2.15707 0.00130 0.00360 -0.00366 0.00012 2.15719 A31 1.96593 0.00035 -0.00077 -0.00113 -0.00187 1.96405 A32 1.88435 0.00036 -0.00165 -0.00097 -0.00263 1.88172 A33 1.89170 -0.00041 0.00113 -0.00044 0.00069 1.89239 A34 1.88424 -0.00137 0.00056 0.00547 0.00601 1.89024 A35 1.91502 0.00055 -0.00001 -0.00154 -0.00155 1.91347 A36 1.92243 0.00054 0.00073 -0.00142 -0.00067 1.92175 A37 1.99994 0.00013 -0.01054 0.00153 -0.00857 1.99137 A38 1.94975 -0.00058 -0.01844 0.00557 -0.01239 1.93736 A39 1.87175 0.00056 0.01599 -0.00319 0.01247 1.88422 A40 1.84151 0.00022 0.00981 0.00252 0.01132 1.85283 A41 1.93477 -0.00058 -0.01148 -0.00087 -0.01219 1.92258 A42 1.86229 0.00023 0.01579 -0.00602 0.01001 1.87230 A43 1.91932 -0.00028 -0.00257 -0.00055 -0.00322 1.91610 A44 1.94080 0.00348 -0.00245 -0.00039 -0.00293 1.93787 A45 1.91888 0.00089 0.00053 -0.00186 -0.00140 1.91748 A46 1.93964 -0.00302 0.00553 0.00150 0.00725 1.94689 A47 1.87834 -0.00053 -0.00598 0.00119 -0.00468 1.87365 A48 1.86508 -0.00065 0.00471 0.00013 0.00505 1.87013 A49 1.91627 -0.00008 0.00090 0.00273 0.00358 1.91985 A50 1.91712 -0.00003 -0.00211 -0.00273 -0.00483 1.91229 A51 1.88678 -0.00002 0.00202 0.00017 0.00221 1.88899 A52 1.92036 0.00009 0.00062 0.00077 0.00141 1.92177 A53 1.88648 -0.00001 -0.00261 -0.00164 -0.00423 1.88225 A54 1.93629 0.00005 0.00121 0.00076 0.00196 1.93824 A55 1.77607 -0.00010 -0.00451 0.00216 -0.00310 1.77296 A56 1.94681 0.00017 0.00332 0.00226 0.00569 1.95249 A57 1.96877 -0.00021 -0.00539 -0.00153 -0.00672 1.96205 A58 1.87911 -0.00036 0.00825 -0.00421 0.00429 1.88340 A59 1.94430 0.00035 -0.00302 0.00048 -0.00239 1.94191 A60 1.94077 0.00012 0.00151 0.00078 0.00220 1.94297 A61 1.94414 0.00010 0.00005 0.00348 0.00351 1.94765 A62 1.95240 0.00064 0.00472 0.01263 0.01750 1.96990 A63 1.90941 -0.00041 0.00326 -0.00136 0.00194 1.91136 A64 1.86293 0.00032 -0.00716 -0.01763 -0.02485 1.83807 A65 1.87137 -0.00068 0.00186 0.00302 0.00476 1.87613 A66 1.92154 -0.00000 -0.00331 -0.00078 -0.00405 1.91749 A67 1.75936 0.00047 -0.00005 -0.00168 -0.00199 1.75737 A68 1.96472 -0.00034 0.00154 -0.00029 0.00136 1.96608 A69 1.89690 -0.00021 -0.00323 0.00014 -0.00288 1.89402 A70 1.96277 0.00026 0.00628 -0.00151 0.00495 1.96773 A71 1.92473 -0.00054 -0.00957 0.00318 -0.00635 1.91837 A72 1.94645 0.00034 0.00388 0.00014 0.00389 1.95035 A73 2.02885 0.00150 0.00095 -0.00753 -0.00629 2.02256 A74 1.87418 -0.00031 -0.00714 -0.00228 -0.01021 1.86397 A75 1.87291 -0.00031 -0.00084 0.00617 0.00545 1.87835 A76 1.92533 -0.00066 -0.01341 0.01213 -0.00120 1.92413 A77 1.83880 -0.00067 0.00610 -0.00488 0.00117 1.83997 A78 1.92210 0.00046 0.01656 -0.00388 0.01283 1.93492 A79 1.94567 0.00167 -0.00026 -0.00155 -0.00185 1.94382 A80 1.87787 -0.01697 0.00350 -0.00026 0.00322 1.88109 A81 1.94610 0.00230 0.00426 -0.00182 0.00246 1.94856 A82 1.85789 0.00901 -0.00839 0.00945 0.00107 1.85896 A83 1.92559 -0.00054 -0.00032 -0.00254 -0.00285 1.92275 A84 1.90764 0.00452 0.00076 -0.00274 -0.00199 1.90565 A85 2.03247 -0.00140 -0.00518 0.00156 -0.00391 2.02856 A86 2.12474 0.00005 0.00009 0.00371 0.00351 2.12825 A87 2.12597 0.00135 0.00511 -0.00542 -0.00060 2.12537 A88 2.25142 0.00026 0.00090 0.00039 0.00119 2.25261 A89 2.03020 -0.00027 -0.00104 -0.00019 -0.00117 2.02903 A90 2.00140 0.00000 0.00007 -0.00020 -0.00007 2.00132 A91 2.15002 -0.00031 0.00670 -0.00116 0.00352 2.15354 A92 2.05894 0.00144 0.00040 0.00516 0.00346 2.06240 A93 2.07245 -0.00131 -0.01064 -0.00723 -0.01982 2.05262 A94 2.09895 -0.00011 0.00016 0.00178 0.00168 2.10063 A95 2.06703 0.00009 -0.00116 0.00516 0.00390 2.07093 A96 2.10734 -0.00000 -0.00140 -0.00726 -0.00873 2.09861 A97 1.87901 0.00004 -0.00077 0.00006 -0.00071 1.87830 A98 1.83247 0.00099 0.00202 0.00629 0.00831 1.84078 A99 1.87992 0.00057 0.00160 -0.00007 0.00153 1.88144 A100 1.90462 -0.00071 -0.00424 -0.00425 -0.00849 1.89614 A101 1.87849 0.00005 -0.00180 0.00061 -0.00119 1.87730 A102 1.94821 -0.00123 -0.00043 0.00090 0.00047 1.94868 A103 1.90281 0.00019 0.00416 0.00108 0.00524 1.90805 A104 1.98923 -0.00144 -0.00035 -0.00447 -0.00481 1.98442 A105 1.92487 -0.00013 -0.00113 0.00163 -0.00162 1.92324 A106 2.08641 -0.00123 -0.00686 -0.00036 -0.00722 2.07919 A107 2.08144 0.02535 0.00562 0.00852 0.01415 2.09559 A108 2.27467 -0.02189 0.00059 0.01179 0.01238 2.28706 A109 2.06488 -0.00268 0.00016 0.00181 0.00192 2.06680 A110 1.73522 0.00499 0.01468 0.00063 0.01503 1.75025 A111 1.85015 -0.00170 -0.01816 -0.00289 -0.02098 1.82917 A112 2.08363 -0.00144 -0.01059 0.00067 -0.00981 2.07382 A113 1.96433 -0.00103 0.00330 -0.00738 -0.00399 1.96034 A114 1.71876 0.00304 0.01190 0.00856 0.02008 1.73884 A115 1.99961 -0.00059 0.00306 0.00333 0.00636 2.00597 A116 1.82888 0.00411 -0.00460 0.01181 0.00715 1.83604 A117 1.73854 0.00769 -0.00355 -0.00051 -0.00406 1.73448 A118 2.02975 0.00586 0.00712 -0.00777 -0.00065 2.02910 A119 2.07060 0.00368 -0.00189 0.00805 0.00613 2.07672 A120 1.75385 -0.02220 -0.00231 -0.01484 -0.01717 1.73668 D1 2.03195 -0.00094 -0.01501 -0.04834 -0.06332 1.96863 D2 -1.11318 0.00042 -0.01177 -0.09543 -0.10722 -1.22039 D3 -2.19940 -0.00092 -0.00761 -0.04655 -0.05414 -2.25354 D4 0.93866 0.00044 -0.00437 -0.09364 -0.09803 0.84062 D5 -0.06745 -0.00110 -0.01526 -0.04210 -0.05736 -0.12481 D6 3.07060 0.00026 -0.01203 -0.08920 -0.10125 2.96935 D7 -0.02591 0.00009 -0.00194 0.00708 0.00515 -0.02076 D8 3.12625 0.00009 0.00754 -0.00619 0.00131 3.12756 D9 3.12432 0.00005 -0.00652 0.01143 0.00493 3.12926 D10 -0.00671 0.00006 0.00296 -0.00184 0.00110 -0.00561 D11 -0.00146 -0.00012 -0.00902 -0.00447 -0.01346 -0.01492 D12 -3.14003 -0.00013 -0.01240 -0.00210 -0.01449 3.12867 D13 3.13176 -0.00009 -0.00459 -0.00868 -0.01327 3.11849 D14 -0.00681 -0.00009 -0.00797 -0.00631 -0.01429 -0.02110 D15 0.05604 0.00014 0.02204 -0.00714 0.01490 0.07094 D16 3.04829 0.00002 0.00232 -0.01020 -0.00795 3.04034 D17 -3.09544 0.00013 0.01319 0.00528 0.01848 -3.07696 D18 -0.10319 0.00001 -0.00653 0.00223 -0.00437 -0.10756 D19 -2.98288 -0.00065 0.00432 -0.02390 -0.01958 -3.00245 D20 1.22151 0.00060 0.00519 -0.02936 -0.02416 1.19735 D21 -0.86062 -0.00002 0.00461 -0.02687 -0.02227 -0.88288 D22 1.18106 -0.00060 0.00479 -0.02209 -0.01729 1.16377 D23 -0.89773 0.00065 0.00566 -0.02755 -0.02188 -0.91961 D24 -2.97986 0.00003 0.00508 -0.02506 -0.01999 -2.99984 D25 -0.86562 -0.00067 0.00327 -0.02266 -0.01939 -0.88501 D26 -2.94441 0.00058 0.00414 -0.02812 -0.02398 -2.96839 D27 1.25664 -0.00004 0.00355 -0.02563 -0.02208 1.23456 D28 -3.10451 -0.00008 -0.00821 -0.01371 -0.02192 -3.12643 D29 -1.02163 -0.00012 -0.00811 -0.01529 -0.02340 -1.04503 D30 1.10652 -0.00015 -0.00763 -0.01667 -0.02430 1.08223 D31 -2.95722 -0.00011 -0.01359 -0.02375 -0.03762 -2.99484 D32 1.23301 -0.00006 -0.00504 -0.03239 -0.03709 1.19592 D33 -0.80173 -0.00035 -0.02347 -0.02624 -0.04979 -0.85152 D34 -0.90077 0.00009 -0.00755 -0.01989 -0.02771 -0.92848 D35 -2.99372 0.00015 0.00101 -0.02853 -0.02717 -3.02090 D36 1.25472 -0.00014 -0.01742 -0.02239 -0.03987 1.21484 D37 1.23739 0.00005 -0.01629 -0.01426 -0.03082 1.20657 D38 -0.85557 0.00011 -0.00773 -0.02290 -0.03029 -0.88585 D39 -2.89031 -0.00019 -0.02616 -0.01675 -0.04298 -2.93329 D40 3.04937 0.00077 0.00682 0.00174 0.00857 3.05793 D41 0.99056 -0.00020 -0.00164 -0.00589 -0.00755 0.98302 D42 -1.11469 0.00005 0.00388 -0.00888 -0.00500 -1.11969 D43 -0.00154 -0.00010 0.00065 0.00273 0.00337 0.00183 D44 -3.12206 0.00002 0.00389 0.00274 0.00661 -3.11545 D45 3.13726 -0.00009 0.00378 0.00053 0.00432 3.14158 D46 0.01674 0.00003 0.00702 0.00055 0.00756 0.02430 D47 0.02889 0.00030 0.01751 -0.00288 0.01465 0.04354 D48 -3.13349 0.00018 0.01430 -0.00290 0.01144 -3.12205 D49 -3.12217 -0.00023 0.00495 0.00270 0.00754 -3.11462 D50 -0.00136 -0.00036 0.00174 0.00268 0.00434 0.00298 D51 -0.05356 -0.00030 -0.02783 0.00459 -0.02323 -0.07680 D52 -3.04233 -0.00019 -0.00775 0.00663 -0.00113 -3.04346 D53 3.09766 0.00025 -0.01482 -0.00113 -0.01603 3.08163 D54 0.10889 0.00037 0.00527 0.00090 0.00607 0.11496 D55 -3.10325 0.00004 0.00135 0.00982 0.01115 -3.09210 D56 1.06598 0.00001 0.00133 0.00887 0.01020 1.07618 D57 -1.04903 -0.00002 -0.00012 0.00948 0.00935 -1.03967 D58 -1.02439 -0.00020 -0.00081 0.01153 0.01071 -1.01368 D59 -3.13835 -0.00024 -0.00083 0.01058 0.00976 -3.12859 D60 1.02983 -0.00026 -0.00228 0.01119 0.00891 1.03874 D61 1.07097 -0.00005 0.00041 0.01222 0.01261 1.08357 D62 -1.04299 -0.00009 0.00039 0.01126 0.01166 -1.03133 D63 3.12519 -0.00011 -0.00106 0.01187 0.01081 3.13599 D64 -3.03071 0.00057 -0.00353 -0.00014 -0.00371 -3.03441 D65 1.12252 0.00074 -0.00198 -0.00141 -0.00342 1.11909 D66 -0.96817 0.00059 -0.00273 -0.00205 -0.00480 -0.97297 D67 -1.58232 0.00021 -0.01429 -0.03395 -0.04824 -1.63056 D68 2.70164 0.00061 -0.02280 -0.03118 -0.05386 2.64778 D69 0.50266 0.00047 -0.02327 -0.03282 -0.05605 0.44661 D70 0.56988 -0.00028 -0.03708 -0.02408 -0.06114 0.50874 D71 -1.42934 0.00011 -0.04559 -0.02130 -0.06677 -1.49610 D72 2.65487 -0.00002 -0.04606 -0.02295 -0.06896 2.58591 D73 2.57951 -0.00017 -0.01874 -0.03019 -0.04916 2.53035 D74 0.58029 0.00022 -0.02726 -0.02741 -0.05478 0.52550 D75 -1.61869 0.00009 -0.02772 -0.02906 -0.05698 -1.67567 D76 1.92479 0.00034 0.05043 0.04826 0.09871 2.02350 D77 -0.25898 0.00038 0.06802 0.04119 0.10934 -0.14964 D78 -2.31793 0.00083 0.06906 0.04381 0.11295 -2.20498 D79 -0.85525 0.00089 -0.00330 0.00315 -0.00015 -0.85540 D80 -2.93866 -0.00002 0.00273 0.01467 0.01730 -2.92136 D81 1.21059 -0.00015 0.00107 0.00815 0.00917 1.21976 D82 -3.01126 0.00253 -0.00712 0.00190 -0.00511 -3.01637 D83 1.18851 0.00163 -0.00109 0.01341 0.01234 1.20086 D84 -0.94542 0.00149 -0.00275 0.00689 0.00421 -0.94121 D85 1.20991 0.00061 -0.01185 0.00315 -0.00866 1.20125 D86 -0.87350 -0.00029 -0.00583 0.01467 0.00879 -0.86471 D87 -3.00743 -0.00042 -0.00749 0.00814 0.00066 -3.00677 D88 0.89985 0.00121 0.00147 0.00851 0.00999 0.90984 D89 2.93071 0.00288 -0.00669 0.01890 0.01218 2.94289 D90 -1.26084 -0.00102 -0.00105 0.01430 0.01325 -1.24759 D91 3.05654 0.00336 0.00021 0.00867 0.00899 3.06553 D92 -1.19578 0.00502 -0.00795 0.01906 0.01118 -1.18460 D93 0.89585 0.00113 -0.00231 0.01446 0.01226 0.90810 D94 -1.19015 0.00061 0.00598 0.01036 0.01629 -1.17387 D95 0.84071 0.00228 -0.00218 0.02075 0.01848 0.85919 D96 2.93234 -0.00162 0.00346 0.01615 0.01955 2.95189 D97 -2.38838 -0.00532 -0.04470 -0.05637 -0.10123 -2.48961 D98 0.81821 -0.00188 0.01843 0.00267 0.02135 0.83955 D99 1.75044 -0.00528 -0.04343 -0.05646 -0.10016 1.65028 D100 -1.32616 -0.00184 0.01970 0.00259 0.02242 -1.30374 D101 -0.29416 -0.00265 -0.04253 -0.05877 -0.10149 -0.39564 D102 2.91242 0.00079 0.02060 0.00027 0.02110 2.93352 D103 0.93353 -0.00084 0.00442 -0.01324 -0.00878 0.92475 D104 3.06938 0.00021 0.00576 -0.00711 -0.00139 3.06798 D105 -1.15501 0.00003 -0.00072 -0.01549 -0.01623 -1.17125 D106 3.04553 -0.00088 0.00278 -0.01439 -0.01156 3.03397 D107 -1.10180 0.00017 0.00412 -0.00826 -0.00418 -1.10599 D108 0.95699 -0.00001 -0.00237 -0.01665 -0.01902 0.93797 D109 -1.12088 -0.00077 0.00300 -0.01402 -0.01096 -1.13185 D110 1.01497 0.00028 0.00434 -0.00789 -0.00358 1.01138 D111 3.07376 0.00009 -0.00215 -0.01627 -0.01842 3.05534 D112 2.99353 0.00015 0.01552 -0.04479 -0.02928 2.96425 D113 0.88204 0.00022 0.01536 -0.04691 -0.03153 0.85051 D114 -1.20466 0.00014 0.01744 -0.04586 -0.02842 -1.23308 D115 -0.63632 0.00014 -0.00452 0.00007 -0.00420 -0.64051 D116 -2.73127 -0.00029 -0.01258 0.00298 -0.00947 -2.74075 D117 1.38675 -0.00033 -0.01627 0.00290 -0.01330 1.37345 D118 1.41242 0.00014 0.00043 0.00193 0.00246 1.41488 D119 -0.68253 -0.00029 -0.00764 0.00483 -0.00282 -0.68535 D120 -2.84769 -0.00033 -0.01133 0.00475 -0.00665 -2.85434 D121 -2.73854 0.00028 0.00599 0.00040 0.00655 -2.73199 D122 1.44968 -0.00015 -0.00207 0.00330 0.00127 1.45096 D123 -0.71547 -0.00019 -0.00576 0.00322 -0.00255 -0.71803 D124 -1.04592 -0.00032 -0.02150 0.03399 0.01219 -1.03373 D125 -2.98040 -0.00009 -0.02223 0.03262 0.01070 -2.96970 D126 1.16838 -0.00037 -0.02488 0.03433 0.00944 1.17782 D127 -1.59901 0.00158 0.05346 0.30052 0.35403 -1.24498 D128 2.55352 0.00086 0.05550 0.30023 0.35579 2.90931 D129 0.52797 0.00149 0.05898 0.30683 0.36568 0.89365 D130 2.67685 0.00006 0.02506 0.03336 0.05837 2.73522 D131 0.51177 0.00012 0.04813 0.02451 0.07241 0.58418 D132 -1.55428 -0.00010 0.03292 0.02702 0.05992 -1.49436 D133 -1.50998 0.00006 0.02971 0.03134 0.06108 -1.44891 D134 2.60812 0.00011 0.05278 0.02249 0.07511 2.68324 D135 0.54207 -0.00010 0.03757 0.02500 0.06262 0.60470 D136 0.67459 0.00028 0.03200 0.03283 0.06498 0.73957 D137 -1.49049 0.00033 0.05507 0.02398 0.07902 -1.41147 D138 2.72665 0.00012 0.03986 0.02649 0.06653 2.79318 D139 -2.65095 0.00032 0.00532 -0.01330 -0.00812 -2.65907 D140 1.65920 -0.00022 0.00038 -0.01007 -0.00959 1.64961 D141 -0.51345 0.00004 0.00520 -0.01322 -0.00798 -0.52143 D142 2.37390 -0.00038 -0.03702 0.00895 -0.02796 2.34595 D143 -0.91778 -0.00051 -0.05668 0.00669 -0.04985 -0.96763 D144 -1.77080 -0.00021 -0.05724 0.01017 -0.04724 -1.81804 D145 1.22070 -0.00034 -0.07689 0.00791 -0.06914 1.15157 D146 0.30313 -0.00039 -0.04104 0.00905 -0.03197 0.27117 D147 -2.98855 -0.00052 -0.06069 0.00678 -0.05386 -3.04241 D148 -0.16353 -0.00013 -0.07279 -0.04151 -0.11414 -0.27767 D149 -2.39036 -0.00136 -0.05986 -0.03863 -0.09832 -2.48868 D150 1.87043 -0.00043 -0.06912 -0.03753 -0.10666 1.76377 D151 -1.07188 -0.00258 0.00167 -0.00718 -0.00552 -1.07740 D152 -3.11490 0.01154 0.00264 -0.01164 -0.00902 -3.12393 D153 1.10037 0.00120 0.00676 -0.01251 -0.00574 1.09463 D154 2.84567 -0.00258 0.01223 0.02142 0.03361 2.87928 D155 -1.34987 -0.00465 0.00920 0.02449 0.03369 -1.31618 D156 0.72980 0.00222 0.00446 0.02537 0.02986 0.75965 D157 3.09838 0.00224 0.04111 0.03510 0.07579 -3.10902 D158 -0.10868 -0.00113 -0.02191 -0.02393 -0.04534 -0.15402 D159 -0.03967 0.00088 0.03788 0.08221 0.11959 0.07992 D160 3.03646 -0.00248 -0.02514 0.02317 -0.00154 3.03492 D161 -0.57415 0.00272 0.07511 -0.09294 -0.01771 -0.59187 D162 -2.85819 0.00219 0.07625 -0.09562 -0.01898 -2.87717 D163 1.64971 -0.00229 0.06462 -0.10428 -0.04017 1.60954 D164 0.04339 0.00128 0.00284 0.09285 0.09572 0.13911 D165 -2.20189 -0.00923 -0.00499 0.09124 0.08624 -2.11565 D166 2.27262 0.01095 -0.00026 0.10434 0.10406 2.37668 D167 3.04169 0.00055 0.02848 0.00975 0.03841 3.08010 D168 0.76974 0.00076 0.02316 0.00630 0.02950 0.79923 D169 -1.35831 0.00052 0.01604 0.00879 0.02460 -1.33371 D170 1.73211 0.00462 -0.02023 -0.03672 -0.05694 1.67517 D171 -0.49490 -0.00218 -0.02561 -0.04536 -0.07091 -0.56581 D172 -2.75388 0.00687 -0.02589 -0.03896 -0.06493 -2.81881 D173 -1.63037 0.00851 0.00778 -0.00772 0.00016 -1.63021 D174 0.65234 0.00289 -0.00356 -0.01310 -0.01645 0.63589 D175 2.86541 0.00258 -0.00659 -0.01057 -0.01746 2.84795 D176 2.58577 0.00045 0.03507 0.01356 0.04865 2.63441 D177 -1.51652 0.00789 0.03500 0.02217 0.05725 -1.45928 D178 0.71592 -0.00053 0.04134 0.00484 0.04610 0.76202 Item Value Threshold Converged? Maximum Force 0.025347 0.002500 NO RMS Force 0.002959 0.001667 NO Maximum Displacement 0.542023 0.010000 NO RMS Displacement 0.118597 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456546 3.702368 -0.501263 2 6 0 -7.734131 2.049095 0.759174 3 6 0 -7.245791 0.794288 0.850825 4 6 0 7.443672 -1.700407 0.029501 5 6 0 -2.321829 -1.378153 -0.070171 6 6 0 -7.135451 2.994723 -0.169926 7 6 0 -5.514120 1.166151 -0.795716 8 6 0 6.496704 -0.599516 -0.414813 9 6 0 -3.546680 -1.974042 0.610632 10 6 0 4.490608 1.449960 0.098355 11 6 0 6.934934 0.784716 0.074312 12 6 0 -4.382074 -2.906539 -0.296583 13 6 0 5.906744 1.837209 -0.344259 14 6 0 -5.428435 -1.932066 -0.860688 15 6 0 -5.671289 -1.029828 0.368125 16 6 0 4.195544 -0.010345 -0.311414 17 6 0 2.399118 2.779355 0.238615 18 7 0 -6.046225 2.437376 -0.877935 19 7 0 3.503029 2.368477 -0.448340 20 7 0 -6.195381 0.314526 0.083983 21 8 0 7.059794 -2.903388 -0.621966 22 8 0 8.203627 1.100169 -0.469698 23 8 0 -5.066518 -3.895644 0.451221 24 8 0 6.356246 3.056546 0.241629 25 8 0 -6.603010 -2.587549 -1.298526 26 8 0 0.250519 0.607032 1.947135 27 8 0 2.724727 -2.916393 0.831278 28 8 0 -7.476510 4.148288 -0.367778 29 8 0 -4.542506 0.822281 -1.454112 30 8 0 2.208146 2.457012 1.414972 31 8 0 -0.028903 0.729639 -0.667591 32 8 0 2.295883 -2.059111 -1.589238 33 8 0 5.206238 -0.883162 0.135962 34 8 0 -4.443773 -0.939602 1.056451 35 8 0 -1.550187 -0.704647 0.952660 36 8 0 3.001672 -0.409510 0.339233 37 8 0 0.779108 -1.460663 0.506010 38 15 0 -0.138535 -0.073204 0.569421 39 15 0 2.215896 -1.744331 -0.149236 40 1 0 0.523924 3.154864 -0.665345 41 1 0 1.253247 4.577398 0.122452 42 1 0 1.841070 4.032643 -1.471831 43 1 0 -8.563497 2.378706 1.369727 44 1 0 -7.664033 0.073082 1.543489 45 1 0 7.381140 -1.792747 1.125023 46 1 0 8.465706 -1.397525 -0.236810 47 1 0 -1.713823 -2.178269 -0.509917 48 1 0 -2.606896 -0.655962 -0.837863 49 1 0 6.448319 -0.605005 -1.515214 50 1 0 -3.207552 -2.517770 1.501822 51 1 0 4.413819 1.504841 1.187156 52 1 0 6.969977 0.766069 1.176265 53 1 0 -3.782119 -3.357021 -1.100795 54 1 0 5.940700 1.914970 -1.444329 55 1 0 -4.966051 -1.352476 -1.662013 56 1 0 -6.432790 -1.514081 0.989975 57 1 0 4.064291 -0.107981 -1.400078 58 1 0 -5.569560 3.054544 -1.525995 59 1 0 3.550718 2.589366 -1.433826 60 1 0 7.659497 -3.603071 -0.322917 61 1 0 8.349024 2.039787 -0.261488 62 1 0 -4.403691 -4.414457 0.933213 63 1 0 5.867485 3.791000 -0.158540 64 1 0 -6.995488 -2.046678 -1.999328 65 1 0 0.993630 1.257373 1.837899 66 1 0 3.131745 -3.623415 0.303146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1730928 0.0339894 0.0296715 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5384.3638398023 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.97827932 A.U. after 13 cycles Convg = 0.3258D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009460881 RMS 0.001301144 Step number 20 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 8.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00236 0.00266 0.00349 0.00485 Eigenvalues --- 0.00503 0.00675 0.01145 0.01261 0.01345 Eigenvalues --- 0.01352 0.01403 0.01460 0.01488 0.01772 Eigenvalues --- 0.01988 0.02130 0.02388 0.02434 0.02517 Eigenvalues --- 0.02591 0.02630 0.02671 0.02673 0.02742 Eigenvalues --- 0.02802 0.02809 0.02871 0.02985 0.03130 Eigenvalues --- 0.03382 0.03761 0.03781 0.04057 0.04260 Eigenvalues --- 0.04339 0.04396 0.04552 0.04697 0.04771 Eigenvalues --- 0.05044 0.05098 0.05135 0.05296 0.05380 Eigenvalues --- 0.05422 0.05507 0.05520 0.05584 0.05598 Eigenvalues --- 0.05711 0.05736 0.05768 0.05879 0.05985 Eigenvalues --- 0.06069 0.06096 0.06675 0.07033 0.07167 Eigenvalues --- 0.07584 0.07617 0.07823 0.08059 0.08395 Eigenvalues --- 0.08635 0.09370 0.09605 0.10886 0.11005 Eigenvalues --- 0.11512 0.11876 0.12934 0.13129 0.13594 Eigenvalues --- 0.13696 0.13800 0.14122 0.14501 0.15246 Eigenvalues --- 0.15818 0.15877 0.15937 0.15982 0.15997 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16010 Eigenvalues --- 0.16015 0.16028 0.16089 0.16263 0.16342 Eigenvalues --- 0.16822 0.17224 0.17418 0.17880 0.18433 Eigenvalues --- 0.18536 0.18800 0.19457 0.19630 0.20407 Eigenvalues --- 0.20768 0.21623 0.22023 0.22059 0.22176 Eigenvalues --- 0.22385 0.22802 0.23039 0.23875 0.24428 Eigenvalues --- 0.24594 0.24836 0.24932 0.25007 0.25310 Eigenvalues --- 0.25466 0.25900 0.26194 0.26287 0.27217 Eigenvalues --- 0.27251 0.27454 0.28092 0.28699 0.29052 Eigenvalues --- 0.33624 0.33702 0.33867 0.34048 0.34068 Eigenvalues --- 0.34134 0.34163 0.34209 0.34231 0.34255 Eigenvalues --- 0.34314 0.34535 0.34572 0.34604 0.34667 Eigenvalues --- 0.34725 0.36479 0.38404 0.38612 0.38787 Eigenvalues --- 0.39168 0.39482 0.41477 0.41523 0.41678 Eigenvalues --- 0.41724 0.41747 0.42767 0.44523 0.48406 Eigenvalues --- 0.48766 0.49065 0.50382 0.50973 0.51109 Eigenvalues --- 0.51275 0.51404 0.51442 0.51518 0.53711 Eigenvalues --- 0.55437 0.56543 0.58310 0.60774 0.61197 Eigenvalues --- 0.62699 0.64048 0.65827 0.72825 0.76959 Eigenvalues --- 0.79058 0.92351 0.93103 0.93587 0.94195 Eigenvalues --- 0.95931 0.96406 0.98079 0.99362 0.99648 Eigenvalues --- 1.01655 14.842691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.815 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.27738 -0.27738 Cosine: 0.815 > 0.500 Length: 1.228 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.06724684 RMS(Int)= 0.00946353 Iteration 2 RMS(Cart)= 0.00989574 RMS(Int)= 0.00056497 Iteration 3 RMS(Cart)= 0.00048211 RMS(Int)= 0.00030756 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85831 0.00012 -0.00024 -0.00023 -0.00047 2.85784 R2 2.06704 0.00087 0.00015 0.00176 0.00191 2.06895 R3 2.06666 -0.00035 -0.00017 -0.00086 -0.00103 2.06563 R4 2.06918 -0.00016 0.00030 -0.00034 -0.00004 2.06914 R5 2.55037 -0.00034 0.00025 -0.00052 -0.00027 2.55010 R6 2.74879 0.00021 -0.00007 0.00034 0.00027 2.74906 R7 2.04341 0.00021 -0.00012 0.00063 0.00051 2.04392 R8 2.61956 -0.00109 0.00024 -0.00180 -0.00156 2.61800 R9 2.04828 0.00029 -0.00012 0.00084 0.00072 2.04900 R10 2.86972 -0.00019 0.00025 -0.00068 -0.00043 2.86929 R11 2.68510 -0.00008 0.00050 0.00040 0.00090 2.68600 R12 2.08093 0.00008 -0.00000 0.00026 0.00026 2.08119 R13 2.07630 -0.00005 -0.00008 -0.00022 -0.00030 2.07601 R14 2.87762 -0.00039 -0.00066 -0.00249 -0.00315 2.87448 R15 2.73536 -0.00083 -0.00093 -0.00229 -0.00322 2.73214 R16 2.07288 -0.00019 0.00007 -0.00061 -0.00055 2.07233 R17 2.06333 0.00042 0.00020 0.00182 0.00202 2.06535 R18 2.67136 -0.00073 0.00014 -0.00088 -0.00074 2.67062 R19 2.30374 -0.00009 0.00020 0.00020 0.00040 2.30414 R20 2.60886 0.00061 0.00024 0.00172 0.00196 2.61082 R21 2.64781 0.00258 0.00032 0.00630 0.00662 2.65443 R22 2.31116 -0.00117 -0.00040 -0.00180 -0.00220 2.30896 R23 2.89529 0.00121 -0.00082 0.00059 -0.00023 2.89506 R24 2.70509 -0.00028 0.00050 -0.00027 0.00024 2.70533 R25 2.08149 0.00005 -0.00010 0.00002 -0.00008 2.08141 R26 2.92173 0.00033 0.00271 0.00250 0.00528 2.92702 R27 2.72120 -0.00034 -0.00075 -0.00244 -0.00318 2.71802 R28 2.07429 0.00003 0.00029 0.00042 0.00070 2.07499 R29 2.89770 -0.00008 -0.00186 -0.00256 -0.00444 2.89326 R30 2.91990 -0.00464 0.00331 -0.00397 -0.00067 2.91922 R31 2.75009 0.00016 0.00069 0.00143 0.00212 2.75221 R32 2.06525 -0.00019 0.00014 -0.00053 -0.00039 2.06486 R33 2.89080 0.00068 0.00008 0.00176 0.00185 2.89265 R34 2.67584 0.00018 0.00026 0.00049 0.00075 2.67659 R35 2.08374 -0.00024 0.00011 -0.00064 -0.00052 2.08322 R36 2.90470 -0.00157 0.00018 -0.00730 -0.00707 2.89763 R37 2.67648 0.00081 -0.00164 0.00057 -0.00107 2.67541 R38 2.07839 -0.00013 0.00007 -0.00025 -0.00018 2.07821 R39 2.69384 -0.00036 -0.00185 -0.00349 -0.00534 2.68850 R40 2.08501 0.00052 0.00081 0.00278 0.00359 2.08860 R41 2.91716 -0.00009 -0.00172 -0.00036 -0.00215 2.91501 R42 2.67313 -0.00155 0.00064 -0.00359 -0.00296 2.67018 R43 2.06305 -0.00027 0.00041 -0.00089 -0.00048 2.06257 R44 2.77905 -0.00125 -0.00160 -0.00513 -0.00673 2.77232 R45 2.66494 0.00087 -0.00063 0.00274 0.00204 2.66697 R46 2.07102 0.00015 0.00055 0.00110 0.00166 2.07268 R47 2.66140 -0.00079 0.00036 -0.00226 -0.00191 2.65949 R48 2.67782 -0.00454 0.00003 -0.00487 -0.00484 2.67298 R49 2.08037 0.00001 0.00028 0.00060 0.00088 2.08125 R50 2.57679 0.00172 0.00334 0.00512 0.00846 2.58525 R51 2.33302 0.00093 -0.00094 0.00031 -0.00063 2.33239 R52 1.91608 0.00026 -0.00010 0.00066 0.00056 1.91664 R53 1.91063 0.00091 0.00004 0.00195 0.00198 1.91262 R54 1.83082 -0.00009 0.00004 -0.00016 -0.00011 1.83071 R55 1.83933 -0.00067 0.00014 -0.00145 -0.00131 1.83802 R56 1.83296 -0.00011 -0.00011 -0.00032 -0.00042 1.83253 R57 1.83064 0.00081 0.00109 0.00318 0.00427 1.83492 R58 1.82992 -0.00005 0.00005 -0.00008 -0.00004 1.82988 R59 2.99519 -0.00245 0.00185 -0.00204 -0.00019 2.99500 R60 1.87749 0.00158 -0.00182 0.00123 -0.00059 1.87690 R61 3.04360 -0.00121 0.00086 -0.00058 0.00028 3.04388 R62 1.83651 -0.00007 -0.00015 0.00014 -0.00001 1.83649 R63 2.79448 0.00125 -0.00008 0.00137 0.00129 2.79576 R64 2.78956 -0.00053 -0.00003 -0.00049 -0.00052 2.78905 R65 3.01075 -0.00027 0.00018 -0.00006 0.00012 3.01087 R66 3.06916 -0.00388 0.00108 -0.00042 0.00067 3.06982 R67 3.14577 -0.00194 -0.00013 -0.00380 -0.00393 3.14184 R68 3.03192 0.00077 -0.00167 0.00025 -0.00141 3.03051 A1 1.87471 0.00079 -0.00272 0.00079 -0.00194 1.87277 A2 1.90194 -0.00060 0.00118 -0.00288 -0.00171 1.90023 A3 1.98102 -0.00018 -0.00019 -0.00128 -0.00147 1.97954 A4 1.90450 -0.00070 0.00288 -0.00257 0.00031 1.90481 A5 1.89382 0.00017 0.00027 0.00351 0.00377 1.89759 A6 1.90653 0.00048 -0.00126 0.00233 0.00107 1.90760 A7 2.09311 0.00051 -0.00016 0.00132 0.00115 2.09426 A8 2.12069 -0.00018 -0.00019 -0.00040 -0.00059 2.12010 A9 2.06936 -0.00033 0.00035 -0.00093 -0.00058 2.06878 A10 2.16326 -0.00014 -0.00026 -0.00095 -0.00122 2.16204 A11 2.12048 0.00068 -0.00029 0.00429 0.00400 2.12448 A12 1.99942 -0.00054 0.00056 -0.00337 -0.00281 1.99661 A13 1.88719 -0.00011 -0.00009 -0.00077 -0.00086 1.88633 A14 1.89279 0.00015 -0.00007 0.00119 0.00112 1.89391 A15 1.88525 -0.00020 0.00071 -0.00151 -0.00080 1.88444 A16 1.94959 0.00001 -0.00045 0.00011 -0.00034 1.94925 A17 1.95365 0.00015 -0.00025 0.00075 0.00050 1.95414 A18 1.89344 -0.00000 0.00020 0.00020 0.00040 1.89384 A19 1.87020 -0.00040 0.00262 0.00044 0.00304 1.87325 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-0.68535 -0.00032 -0.00078 -0.03329 -0.03406 -0.71941 D120 -2.85434 -0.00041 -0.00184 -0.03876 -0.04065 -2.89499 D121 -2.73199 0.00021 0.00182 -0.02419 -0.02226 -2.75425 D122 1.45096 -0.00024 0.00035 -0.02947 -0.02907 1.42189 D123 -0.71803 -0.00033 -0.00071 -0.03494 -0.03566 -0.75369 D124 -1.03373 -0.00032 0.00338 -0.03137 -0.02815 -1.06189 D125 -2.96970 -0.00036 0.00297 -0.02114 -0.01802 -2.98773 D126 1.17782 -0.00038 0.00262 -0.02847 -0.02585 1.15197 D127 -1.24498 0.00125 0.09820 0.20305 0.30122 -0.94376 D128 2.90931 0.00077 0.09869 0.19453 0.29328 -3.08060 D129 0.89365 0.00054 0.10143 0.19432 0.29573 1.18938 D130 2.73522 -0.00092 0.01619 0.00659 0.02276 2.75798 D131 0.58418 -0.00033 0.02009 0.01936 0.03937 0.62355 D132 -1.49436 -0.00032 0.01662 0.01516 0.03184 -1.46252 D133 -1.44891 -0.00056 0.01694 0.00826 0.02518 -1.42373 D134 2.68324 0.00004 0.02084 0.02103 0.04179 2.72502 D135 0.60470 0.00005 0.01737 0.01683 0.03426 0.63895 D136 0.73957 -0.00043 0.01803 0.01430 0.03236 0.77193 D137 -1.41147 0.00017 0.02192 0.02708 0.04897 -1.36250 D138 2.79318 0.00018 0.01845 0.02288 0.04144 2.83461 D139 -2.65907 0.00024 -0.00225 -0.00425 -0.00669 -2.66576 D140 1.64961 -0.00022 -0.00266 -0.00335 -0.00582 1.64379 D141 -0.52143 0.00000 -0.00221 -0.00300 -0.00522 -0.52665 D142 2.34595 -0.00029 -0.00776 -0.03380 -0.04136 2.30458 D143 -0.96763 -0.00017 -0.01383 -0.03685 -0.05046 -1.01809 D144 -1.81804 0.00003 -0.01310 -0.04042 -0.05374 -1.87178 D145 1.15157 0.00015 -0.01918 -0.04346 -0.06284 1.08873 D146 0.27117 -0.00041 -0.00887 -0.03834 -0.04721 0.22396 D147 -3.04241 -0.00029 -0.01494 -0.04138 -0.05631 -3.09872 D148 -0.27767 0.00044 -0.03166 -0.00766 -0.03909 -0.31676 D149 -2.48868 -0.00057 -0.02727 -0.00885 -0.03611 -2.52479 D150 1.76377 -0.00006 -0.02959 -0.00909 -0.03870 1.72507 D151 -1.07740 -0.00142 -0.00153 -0.01615 -0.01767 -1.09506 D152 -3.12393 0.00511 -0.00250 -0.01223 -0.01472 -3.13865 D153 1.09463 -0.00028 -0.00159 -0.02270 -0.02430 1.07033 D154 2.87928 -0.00219 0.00932 0.01335 0.02269 2.90197 D155 -1.31618 -0.00254 0.00935 0.00976 0.01907 -1.29711 D156 0.75965 0.00106 0.00828 0.01622 0.02452 0.78417 D157 -3.10902 0.00270 0.02102 0.10795 0.12831 -2.98071 D158 -0.15402 0.00054 -0.01258 0.00842 -0.00374 -0.15776 D159 0.07992 0.00021 0.03317 0.03814 0.07090 0.15082 D160 3.03492 -0.00195 -0.00043 -0.06138 -0.06115 2.97377 D161 -0.59187 0.00075 -0.00491 0.01598 0.01106 -0.58081 D162 -2.87717 0.00116 -0.00526 0.02319 0.01790 -2.85927 D163 1.60954 0.00200 -0.01114 0.02523 0.01412 1.62366 D164 0.13911 0.00043 0.02655 0.04997 0.07655 0.21566 D165 -2.11565 -0.00197 0.02392 0.05619 0.08008 -2.03557 D166 2.37668 0.00448 0.02886 0.05742 0.08629 2.46297 D167 3.08010 -0.00072 0.01065 0.01688 0.02749 3.10759 D168 0.79923 0.00021 0.00818 0.01569 0.02389 0.82313 D169 -1.33371 0.00158 0.00682 0.02614 0.03298 -1.30073 D170 1.67517 0.00151 -0.01579 -0.03250 -0.04829 1.62687 D171 -0.56581 -0.00085 -0.01967 -0.03515 -0.05474 -0.62055 D172 -2.81881 0.00288 -0.01801 -0.03230 -0.05039 -2.86919 D173 -1.63021 0.00035 0.00004 -0.01476 -0.01476 -1.64497 D174 0.63589 0.00114 -0.00456 -0.00206 -0.00662 0.62927 D175 2.84795 0.00026 -0.00484 -0.01547 -0.02029 2.82766 D176 2.63441 -0.00028 0.01349 0.02070 0.03419 2.66861 D177 -1.45928 0.00265 0.01588 0.02613 0.04204 -1.41723 D178 0.76202 -0.00268 0.01279 0.01103 0.02379 0.78581 Item Value Threshold Converged? Maximum Force 0.009461 0.002500 NO RMS Force 0.001301 0.001667 YES Maximum Displacement 0.485208 0.010000 NO RMS Displacement 0.070395 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412638 3.609863 -0.514521 2 6 0 -7.775278 2.010696 0.662784 3 6 0 -7.279562 0.760225 0.770587 4 6 0 7.398581 -1.744768 0.013157 5 6 0 -2.310475 -1.385286 -0.018419 6 6 0 -7.132460 2.974426 -0.217147 7 6 0 -5.450465 1.173686 -0.761467 8 6 0 6.475657 -0.621057 -0.423785 9 6 0 -3.539566 -1.971564 0.659359 10 6 0 4.506595 1.459051 0.122432 11 6 0 6.941557 0.751003 0.073623 12 6 0 -4.364468 -2.921153 -0.244490 13 6 0 5.925337 1.825380 -0.321507 14 6 0 -5.377694 -1.945903 -0.855602 15 6 0 -5.653563 -1.035205 0.358487 16 6 0 4.189108 0.012496 -0.316938 17 6 0 2.403552 2.768250 0.258030 18 7 0 -5.993829 2.439996 -0.861446 19 7 0 3.548453 2.420635 -0.405251 20 7 0 -6.180937 0.301342 0.062251 21 8 0 6.982841 -2.936426 -0.640600 22 8 0 8.208981 1.043043 -0.487182 23 8 0 -5.087193 -3.873297 0.514119 24 8 0 6.399978 3.028946 0.270269 25 8 0 -6.536213 -2.593862 -1.339901 26 8 0 0.256837 0.635152 1.970670 27 8 0 2.712794 -2.901125 0.748107 28 8 0 -7.475683 4.126330 -0.422099 29 8 0 -4.435737 0.853089 -1.361851 30 8 0 2.194619 2.401759 1.417942 31 8 0 -0.070757 0.756284 -0.643624 32 8 0 2.244366 -1.962892 -1.638347 33 8 0 5.180444 -0.882216 0.127299 34 8 0 -4.432025 -0.915313 1.055081 35 8 0 -1.553660 -0.683858 0.994262 36 8 0 2.981552 -0.370381 0.312320 37 8 0 0.772911 -1.425526 0.511059 38 15 0 -0.149078 -0.044720 0.597764 39 15 0 2.190503 -1.698352 -0.187348 40 1 0 0.564705 2.964899 -0.766929 41 1 0 1.065072 4.424327 0.126323 42 1 0 1.824115 4.027461 -1.439291 43 1 0 -8.643063 2.324707 1.226872 44 1 0 -7.729629 0.023043 1.426080 45 1 0 7.339424 -1.839838 1.108770 46 1 0 8.425698 -1.464450 -0.257621 47 1 0 -1.692059 -2.188389 -0.436978 48 1 0 -2.598130 -0.681341 -0.803419 49 1 0 6.425065 -0.618522 -1.524053 50 1 0 -3.222744 -2.503401 1.566255 51 1 0 4.435241 1.497186 1.212110 52 1 0 6.990587 0.725849 1.174635 53 1 0 -3.749722 -3.405159 -1.017315 54 1 0 5.949918 1.913003 -1.422993 55 1 0 -4.873540 -1.370257 -1.633905 56 1 0 -6.418249 -1.525797 0.972964 57 1 0 4.073994 -0.061068 -1.409783 58 1 0 -5.484255 3.073707 -1.467611 59 1 0 3.581993 2.629165 -1.395081 60 1 0 7.581748 -3.646052 -0.364451 61 1 0 8.384369 1.976757 -0.278758 62 1 0 -4.450366 -4.406102 1.015075 63 1 0 5.754499 3.732176 0.092341 64 1 0 -6.897493 -2.049719 -2.054781 65 1 0 0.984521 1.301674 1.858015 66 1 0 3.171694 -3.560074 0.200704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1751383 0.0341653 0.0298628 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5398.8811910301 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.97957403 A.U. after 12 cycles Convg = 0.8941D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010221642 RMS 0.001029000 Step number 21 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.40D-01 RLast= 6.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00223 0.00248 0.00269 0.00355 0.00476 Eigenvalues --- 0.00509 0.00679 0.00990 0.01252 0.01345 Eigenvalues --- 0.01353 0.01415 0.01455 0.01554 0.01721 Eigenvalues --- 0.01998 0.02127 0.02410 0.02476 0.02592 Eigenvalues --- 0.02617 0.02648 0.02672 0.02735 0.02784 Eigenvalues --- 0.02809 0.02820 0.02873 0.03042 0.03109 Eigenvalues --- 0.03395 0.03716 0.03791 0.04050 0.04265 Eigenvalues --- 0.04337 0.04408 0.04539 0.04701 0.04765 Eigenvalues --- 0.04991 0.05093 0.05126 0.05298 0.05327 Eigenvalues --- 0.05417 0.05509 0.05548 0.05560 0.05671 Eigenvalues --- 0.05731 0.05756 0.05797 0.05929 0.05965 Eigenvalues --- 0.06058 0.06080 0.06681 0.07113 0.07180 Eigenvalues --- 0.07603 0.07657 0.07829 0.08084 0.08427 Eigenvalues --- 0.08562 0.09293 0.09566 0.10881 0.10984 Eigenvalues --- 0.11517 0.11788 0.12929 0.13042 0.13588 Eigenvalues --- 0.13719 0.13779 0.14020 0.14501 0.15275 Eigenvalues --- 0.15633 0.15826 0.15928 0.15971 0.15986 Eigenvalues --- 0.15998 0.15998 0.16001 0.16004 0.16006 Eigenvalues --- 0.16023 0.16029 0.16038 0.16269 0.16304 Eigenvalues --- 0.16879 0.17134 0.17375 0.17841 0.18382 Eigenvalues --- 0.18772 0.19291 0.19392 0.19610 0.20327 Eigenvalues --- 0.20746 0.21611 0.22040 0.22071 0.22189 Eigenvalues --- 0.22377 0.22611 0.23186 0.23952 0.24474 Eigenvalues --- 0.24587 0.24781 0.24885 0.25009 0.25326 Eigenvalues --- 0.25558 0.25985 0.26118 0.26286 0.27196 Eigenvalues --- 0.27247 0.27450 0.28092 0.28605 0.28983 Eigenvalues --- 0.33382 0.33677 0.33864 0.34049 0.34068 Eigenvalues --- 0.34134 0.34191 0.34210 0.34229 0.34250 Eigenvalues --- 0.34312 0.34534 0.34571 0.34594 0.34703 Eigenvalues --- 0.34725 0.35994 0.38361 0.38588 0.38780 Eigenvalues --- 0.39161 0.39497 0.41458 0.41517 0.41623 Eigenvalues --- 0.41719 0.41739 0.42578 0.44486 0.48406 Eigenvalues --- 0.48758 0.49076 0.50363 0.50959 0.51109 Eigenvalues --- 0.51282 0.51402 0.51438 0.51519 0.53502 Eigenvalues --- 0.55222 0.56451 0.58016 0.60774 0.61168 Eigenvalues --- 0.62689 0.64053 0.65826 0.72594 0.76991 Eigenvalues --- 0.79009 0.92350 0.92953 0.93532 0.94195 Eigenvalues --- 0.95841 0.96440 0.97833 0.99365 0.99654 Eigenvalues --- 1.01600 15.090461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.946 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.89837 0.10163 Cosine: 0.946 > 0.500 Length: 1.057 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.07220266 RMS(Int)= 0.00059721 Iteration 2 RMS(Cart)= 0.00157683 RMS(Int)= 0.00002117 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00002116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002116 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85784 -0.00070 0.00005 -0.00080 -0.00075 2.85709 R2 2.06895 0.00056 -0.00019 0.00106 0.00087 2.06982 R3 2.06563 0.00000 0.00010 0.00024 0.00034 2.06597 R4 2.06914 -0.00009 0.00000 -0.00080 -0.00079 2.06835 R5 2.55010 -0.00023 0.00003 -0.00058 -0.00056 2.54954 R6 2.74906 0.00008 -0.00003 0.00041 0.00038 2.74944 R7 2.04392 0.00004 -0.00005 0.00079 0.00074 2.04466 R8 2.61800 -0.00060 0.00016 -0.00192 -0.00176 2.61624 R9 2.04900 0.00002 -0.00007 0.00094 0.00087 2.04986 R10 2.86929 -0.00014 0.00004 -0.00080 -0.00075 2.86854 R11 2.68600 -0.00012 -0.00009 -0.00015 -0.00024 2.68576 R12 2.08119 -0.00003 -0.00003 0.00009 0.00007 2.08126 R13 2.07601 -0.00000 0.00003 -0.00004 -0.00001 2.07599 R14 2.87448 0.00086 0.00032 0.00147 0.00179 2.87627 R15 2.73214 0.00011 0.00033 -0.00087 -0.00055 2.73159 R16 2.07233 0.00011 0.00006 0.00016 0.00021 2.07255 R17 2.06535 -0.00058 -0.00021 -0.00026 -0.00046 2.06489 R18 2.67062 -0.00069 0.00008 -0.00110 -0.00102 2.66959 R19 2.30414 -0.00020 -0.00004 0.00003 -0.00001 2.30413 R20 2.61082 0.00028 -0.00020 0.00174 0.00154 2.61236 R21 2.65443 0.00040 -0.00067 0.00547 0.00480 2.65924 R22 2.30896 -0.00104 0.00022 -0.00190 -0.00168 2.30728 R23 2.89506 -0.00038 0.00002 0.00192 0.00196 2.89702 R24 2.70533 0.00014 -0.00002 0.00001 0.00001 2.70534 R25 2.08141 -0.00005 0.00001 0.00005 0.00006 2.08146 R26 2.92702 -0.00039 -0.00054 -0.00018 -0.00071 2.92631 R27 2.71802 0.00143 0.00032 0.00186 0.00217 2.72019 R28 2.07499 -0.00020 -0.00007 -0.00042 -0.00049 2.07450 R29 2.89326 0.00124 0.00045 0.00280 0.00322 2.89648 R30 2.91922 0.00013 0.00007 -0.00707 -0.00701 2.91221 R31 2.75221 0.00091 -0.00022 0.00284 0.00262 2.75484 R32 2.06486 -0.00011 0.00004 -0.00037 -0.00033 2.06453 R33 2.89265 -0.00013 -0.00019 0.00075 0.00056 2.89321 R34 2.67659 0.00036 -0.00008 0.00224 0.00216 2.67875 R35 2.08322 -0.00020 0.00005 -0.00100 -0.00094 2.08227 R36 2.89763 0.00030 0.00072 -0.00257 -0.00184 2.89580 R37 2.67541 0.00109 0.00011 0.00270 0.00280 2.67822 R38 2.07821 -0.00023 0.00002 -0.00097 -0.00096 2.07726 R39 2.68850 -0.00014 0.00054 -0.00172 -0.00118 2.68732 R40 2.08860 0.00011 -0.00037 0.00125 0.00088 2.08948 R41 2.91501 0.00025 0.00022 0.00157 0.00179 2.91680 R42 2.67018 -0.00121 0.00030 -0.00428 -0.00398 2.66619 R43 2.06257 0.00071 0.00005 0.00070 0.00075 2.06332 R44 2.77232 0.00012 0.00068 -0.00216 -0.00148 2.77085 R45 2.66697 0.00132 -0.00021 0.00541 0.00519 2.67217 R46 2.07268 -0.00023 -0.00017 0.00020 0.00003 2.07271 R47 2.65949 -0.00027 0.00019 -0.00224 -0.00204 2.65745 R48 2.67298 -0.00113 0.00049 -0.00447 -0.00398 2.66900 R49 2.08125 -0.00009 -0.00009 0.00017 0.00008 2.08133 R50 2.58525 -0.00034 -0.00086 0.00327 0.00241 2.58767 R51 2.33239 -0.00025 0.00006 0.00034 0.00041 2.33280 R52 1.91664 -0.00002 -0.00006 0.00068 0.00062 1.91726 R53 1.91262 0.00065 -0.00020 0.00203 0.00183 1.91444 R54 1.83071 0.00001 0.00001 -0.00011 -0.00009 1.83062 R55 1.83802 -0.00034 0.00013 -0.00168 -0.00155 1.83647 R56 1.83253 0.00006 0.00004 -0.00018 -0.00014 1.83240 R57 1.83492 -0.00014 -0.00043 0.00091 0.00047 1.83539 R58 1.82988 0.00002 0.00000 -0.00005 -0.00005 1.82984 R59 2.99500 -0.00552 0.00002 -0.00405 -0.00403 2.99097 R60 1.87690 0.00285 0.00006 0.00251 0.00257 1.87947 R61 3.04388 -0.00195 -0.00003 -0.00165 -0.00167 3.04221 R62 1.83649 0.00014 0.00000 0.00060 0.00060 1.83710 R63 2.79576 0.00069 -0.00013 0.00157 0.00144 2.79720 R64 2.78905 -0.00015 0.00005 -0.00027 -0.00022 2.78882 R65 3.01087 0.00010 -0.00001 0.00209 0.00208 3.01295 R66 3.06982 0.00042 -0.00007 -0.00237 -0.00244 3.06738 R67 3.14184 -0.00166 0.00040 -0.00545 -0.00505 3.13679 R68 3.03051 0.00241 0.00014 0.00709 0.00723 3.03774 A1 1.87277 -0.00026 0.00020 -0.00039 -0.00020 1.87257 A2 1.90023 0.00047 0.00017 0.00079 0.00096 1.90119 A3 1.97954 -0.00040 0.00015 -0.00184 -0.00169 1.97785 A4 1.90481 -0.00073 -0.00003 -0.00687 -0.00690 1.89791 A5 1.89759 0.00075 -0.00038 0.00580 0.00542 1.90301 A6 1.90760 0.00014 -0.00011 0.00214 0.00204 1.90964 A7 2.09426 0.00015 -0.00012 0.00105 0.00091 2.09517 A8 2.12010 0.00001 0.00006 0.00015 0.00022 2.12032 A9 2.06878 -0.00016 0.00006 -0.00121 -0.00114 2.06764 A10 2.16204 -0.00004 0.00012 0.00007 0.00018 2.16223 A11 2.12448 0.00021 -0.00041 0.00333 0.00293 2.12741 A12 1.99661 -0.00016 0.00029 -0.00341 -0.00311 1.99350 A13 1.88633 0.00001 0.00009 -0.00043 -0.00034 1.88599 A14 1.89391 0.00008 -0.00011 0.00108 0.00097 1.89488 A15 1.88444 -0.00012 0.00008 -0.00158 -0.00150 1.88295 A16 1.94925 -0.00005 0.00003 -0.00001 0.00002 1.94927 A17 1.95414 0.00008 -0.00005 0.00082 0.00077 1.95491 A18 1.89384 -0.00000 -0.00004 0.00008 0.00004 1.89387 A19 1.87325 -0.00100 -0.00031 -0.00258 -0.00289 1.87036 A20 1.92140 -0.00003 -0.00041 0.00066 0.00024 1.92164 A21 1.93437 0.00078 0.00082 0.00217 0.00299 1.93737 A22 1.90439 0.00019 -0.00003 -0.00259 -0.00262 1.90178 A23 1.90538 0.00018 -0.00001 0.00158 0.00157 1.90696 A24 1.92407 -0.00014 -0.00007 0.00061 0.00053 1.92460 A25 1.96195 0.00010 -0.00006 0.00025 0.00017 1.96212 A26 2.21824 -0.00015 0.00007 -0.00063 -0.00056 2.21767 A27 2.10299 0.00006 -0.00001 0.00040 0.00040 2.10338 A28 1.99010 0.00004 0.00028 -0.00130 -0.00105 1.98905 A29 2.13123 0.00071 0.00018 -0.00075 -0.00061 2.13062 A30 2.16166 -0.00076 -0.00045 0.00174 0.00124 2.16290 A31 1.96550 0.00025 -0.00015 0.00348 0.00334 1.96883 A32 1.87984 0.00000 0.00019 0.00019 0.00038 1.88022 A33 1.89346 -0.00008 -0.00011 0.00009 -0.00002 1.89344 A34 1.88971 0.00001 0.00005 -0.00343 -0.00336 1.88635 A35 1.91372 -0.00010 -0.00003 0.00012 0.00008 1.91380 A36 1.92133 -0.00008 0.00004 -0.00050 -0.00046 1.92087 A37 1.98953 0.00045 0.00019 0.00463 0.00482 1.99435 A38 1.91869 0.00120 0.00190 0.00136 0.00326 1.92195 A39 1.89817 -0.00106 -0.00142 -0.00226 -0.00367 1.89450 A40 1.85492 -0.00115 -0.00021 -0.00304 -0.00324 1.85168 A41 1.91631 0.00058 0.00064 -0.00214 -0.00150 1.91481 A42 1.88335 -0.00002 -0.00112 0.00136 0.00023 1.88357 A43 1.90925 -0.00018 0.00070 -0.00892 -0.00826 1.90099 A44 1.92473 -0.00119 0.00134 -0.00861 -0.00721 1.91752 A45 1.91912 -0.00011 -0.00017 0.00293 0.00276 1.92188 A46 1.96059 0.00137 -0.00139 0.01174 0.01032 1.97092 A47 1.87853 0.00052 -0.00050 0.00466 0.00416 1.88270 A48 1.87059 -0.00038 -0.00005 -0.00124 -0.00133 1.86926 A49 1.92079 -0.00010 -0.00010 -0.00438 -0.00449 1.91630 A50 1.90523 0.00012 0.00072 -0.00258 -0.00185 1.90338 A51 1.89374 -0.00010 -0.00048 0.00273 0.00225 1.89600 A52 1.92531 0.00015 -0.00036 0.00354 0.00318 1.92850 A53 1.87901 0.00005 0.00033 0.00139 0.00172 1.88072 A54 1.93944 -0.00013 -0.00012 -0.00072 -0.00085 1.93859 A55 1.76660 0.00137 0.00065 0.00591 0.00655 1.77315 A56 1.95142 -0.00051 0.00011 -0.00745 -0.00734 1.94408 A57 1.96296 -0.00033 -0.00009 0.00264 0.00247 1.96543 A58 1.87966 -0.00086 0.00038 -0.00585 -0.00545 1.87421 A59 1.94897 0.00013 -0.00072 0.00776 0.00700 1.95597 A60 1.94541 0.00025 -0.00025 -0.00247 -0.00270 1.94271 A61 1.95239 0.00004 -0.00048 -0.00035 -0.00088 1.95151 A62 1.97246 -0.00154 -0.00026 -0.01094 -0.01124 1.96122 A63 1.90557 0.00030 0.00059 -0.00574 -0.00518 1.90038 A64 1.83891 0.00135 -0.00008 0.02386 0.02383 1.86274 A65 1.87353 -0.00007 0.00026 -0.00630 -0.00605 1.86749 A66 1.91777 0.00000 -0.00003 0.00037 0.00027 1.91804 A67 1.75177 -0.00017 0.00057 0.00050 0.00108 1.75286 A68 1.96787 0.00030 -0.00018 0.00200 0.00180 1.96966 A69 1.89063 0.00013 0.00034 0.00047 0.00082 1.89145 A70 1.97563 -0.00018 -0.00080 0.00298 0.00216 1.97779 A71 1.90972 0.00013 0.00088 -0.00628 -0.00540 1.90432 A72 1.95645 -0.00018 -0.00062 0.00011 -0.00051 1.95594 A73 2.02999 -0.00109 -0.00076 0.00567 0.00491 2.03489 A74 1.85859 -0.00027 0.00055 0.00054 0.00107 1.85966 A75 1.87712 0.00056 0.00013 -0.00202 -0.00191 1.87521 A76 1.91072 0.00161 0.00136 0.00149 0.00283 1.91355 A77 1.84419 0.00017 -0.00043 0.00106 0.00064 1.84482 A78 1.94434 -0.00106 -0.00096 -0.00747 -0.00843 1.93591 A79 1.93989 -0.00032 0.00040 -0.00394 -0.00357 1.93632 A80 1.87800 0.00403 0.00031 -0.00169 -0.00137 1.87663 A81 1.94578 -0.00069 0.00028 -0.00453 -0.00423 1.94154 A82 1.86382 -0.00121 -0.00049 0.00191 0.00143 1.86525 A83 1.92237 -0.00014 0.00004 0.00334 0.00336 1.92574 A84 1.91147 -0.00164 -0.00059 0.00524 0.00464 1.91611 A85 2.02872 0.00048 -0.00002 -0.00193 -0.00195 2.02677 A86 2.13460 0.00096 -0.00065 0.00495 0.00430 2.13890 A87 2.11982 -0.00143 0.00056 -0.00290 -0.00234 2.11747 A88 2.25298 -0.00019 -0.00004 0.00040 0.00035 2.25333 A89 2.02750 0.00017 0.00016 -0.00051 -0.00035 2.02714 A90 2.00240 0.00003 -0.00011 0.00013 0.00002 2.00243 A91 2.14441 0.00000 0.00093 0.00303 0.00406 2.14847 A92 2.05847 -0.00115 0.00040 -0.01085 -0.01032 2.04815 A93 2.03705 0.00128 0.00158 -0.00476 -0.00309 2.03396 A94 2.10194 -0.00002 -0.00013 0.00071 0.00053 2.10246 A95 2.07555 0.00084 -0.00047 0.00209 0.00157 2.07713 A96 2.09123 -0.00074 0.00075 -0.00007 0.00064 2.09187 A97 1.87778 0.00005 0.00005 0.00023 0.00028 1.87806 A98 1.84881 0.00043 -0.00082 0.00608 0.00526 1.85407 A99 1.88712 -0.00016 -0.00058 0.00221 0.00163 1.88876 A100 1.89092 -0.00039 0.00053 -0.00417 -0.00364 1.88728 A101 1.87680 0.00036 0.00005 0.00225 0.00230 1.87909 A102 1.95764 -0.00073 -0.00091 0.00359 0.00268 1.96032 A103 1.90954 -0.00046 -0.00015 -0.00126 -0.00141 1.90813 A104 1.98211 0.00083 0.00023 0.00237 0.00257 1.98468 A105 1.91652 0.00062 0.00068 0.00182 0.00252 1.91903 A106 2.07348 0.00053 0.00058 -0.00066 -0.00008 2.07339 A107 2.09458 -0.01022 0.00010 -0.00988 -0.00978 2.08481 A108 2.28393 0.00092 0.00032 -0.02591 -0.02559 2.25833 A109 2.07264 0.00009 -0.00059 -0.00126 -0.00186 2.07078 A110 1.75411 -0.00187 -0.00039 0.00163 0.00124 1.75536 A111 1.83321 0.00241 -0.00041 0.00639 0.00598 1.83919 A112 2.06311 0.00129 0.00109 -0.00175 -0.00066 2.06245 A113 1.95686 -0.00048 0.00035 -0.00068 -0.00032 1.95653 A114 1.74030 -0.00159 -0.00015 -0.00383 -0.00397 1.73632 A115 2.01007 0.00013 -0.00042 0.00169 0.00127 2.01134 A116 1.84823 -0.00059 -0.00124 0.00584 0.00460 1.85283 A117 1.73224 -0.00167 0.00023 0.00032 0.00055 1.73278 A118 2.01656 -0.00207 0.00127 -0.00579 -0.00452 2.01204 A119 2.08393 -0.00092 -0.00073 0.00172 0.00099 2.08492 A120 1.72888 0.00576 0.00079 -0.00303 -0.00224 1.72664 D1 1.87340 0.00093 0.00968 -0.00066 0.00904 1.88244 D2 -1.25803 -0.00041 0.00383 -0.01399 -0.01019 -1.26823 D3 -2.35039 0.00017 0.00984 -0.00859 0.00127 -2.34912 D4 0.80136 -0.00117 0.00399 -0.02193 -0.01796 0.78340 D5 -0.22253 0.00042 0.00993 -0.00652 0.00344 -0.21909 D6 2.92923 -0.00092 0.00408 -0.01985 -0.01580 2.91343 D7 -0.02303 -0.00000 0.00023 -0.00149 -0.00126 -0.02428 D8 3.12951 -0.00007 -0.00020 -0.00072 -0.00092 3.12859 D9 3.12937 0.00003 -0.00001 0.00042 0.00041 3.12978 D10 -0.00128 -0.00004 -0.00044 0.00118 0.00075 -0.00053 D11 -0.01743 0.00030 0.00025 0.01110 0.01136 -0.00606 D12 3.12806 0.00005 0.00006 0.00353 0.00360 3.13166 D13 3.11367 0.00027 0.00049 0.00926 0.00976 3.12343 D14 -0.02403 0.00002 0.00030 0.00169 0.00199 -0.02203 D15 0.07909 -0.00041 -0.00083 -0.01305 -0.01388 0.06521 D16 3.03846 0.00004 0.00019 0.00399 0.00419 3.04265 D17 -3.07272 -0.00035 -0.00043 -0.01373 -0.01416 -3.08688 D18 -0.11335 0.00011 0.00059 0.00331 0.00391 -0.10945 D19 -3.00884 0.00003 0.00065 0.00060 0.00125 -3.00759 D20 1.19199 -0.00013 0.00054 0.00263 0.00317 1.19515 D21 -0.88727 0.00001 0.00045 0.00306 0.00351 -0.88376 D22 1.15765 0.00004 0.00062 0.00023 0.00086 1.15851 D23 -0.92471 -0.00012 0.00052 0.00226 0.00277 -0.92194 D24 -3.00397 0.00002 0.00042 0.00270 0.00312 -3.00085 D25 -0.89176 0.00007 0.00069 0.00041 0.00111 -0.89066 D26 -2.97412 -0.00009 0.00058 0.00245 0.00302 -2.97110 D27 1.22980 0.00005 0.00048 0.00288 0.00337 1.23317 D28 3.13112 -0.00015 0.00261 -0.01288 -0.01028 3.12084 D29 -1.07005 -0.00008 0.00254 -0.01183 -0.00929 -1.07934 D30 1.05784 -0.00006 0.00248 -0.01115 -0.00867 1.04917 D31 -3.00351 0.00004 0.00088 0.03226 0.03315 -2.97036 D32 1.19935 0.00036 -0.00035 0.03211 0.03175 1.23110 D33 -0.85913 0.00032 0.00077 0.03101 0.03178 -0.82736 D34 -0.93281 -0.00033 0.00044 0.02801 0.02845 -0.90435 D35 -3.01314 -0.00002 -0.00079 0.02785 0.02705 -2.98608 D36 1.21157 -0.00006 0.00033 0.02675 0.02708 1.23865 D37 1.20049 -0.00001 0.00062 0.03068 0.03130 1.23179 D38 -0.87984 0.00031 -0.00061 0.03052 0.02991 -0.84994 D39 -2.93832 0.00027 0.00051 0.02942 0.02993 -2.90839 D40 3.06906 -0.00026 -0.00113 0.01239 0.01126 3.08033 D41 0.98741 0.00024 -0.00045 0.01451 0.01406 1.00147 D42 -1.11640 0.00018 -0.00033 0.01438 0.01405 -1.10235 D43 0.00358 -0.00026 -0.00018 -0.00813 -0.00830 -0.00471 D44 -3.10974 -0.00036 -0.00058 -0.00884 -0.00941 -3.11915 D45 3.14157 -0.00003 0.00000 -0.00112 -0.00111 3.14046 D46 0.02825 -0.00012 -0.00040 -0.00183 -0.00222 0.02603 D47 0.04694 -0.00011 -0.00035 -0.00498 -0.00532 0.04161 D48 -3.12259 -0.00001 0.00006 -0.00429 -0.00423 -3.12682 D49 -3.11477 -0.00081 0.00002 -0.02159 -0.02156 -3.13633 D50 -0.00112 -0.00071 0.00042 -0.02089 -0.02046 -0.02158 D51 -0.08498 0.00043 0.00083 0.01547 0.01630 -0.06869 D52 -3.04272 -0.00019 -0.00008 -0.00195 -0.00202 -3.04474 D53 3.07713 0.00113 0.00046 0.03244 0.03290 3.11003 D54 0.11939 0.00050 -0.00045 0.01502 0.01458 0.13398 D55 -3.07823 0.00008 -0.00141 0.00276 0.00136 -3.07687 D56 1.08958 -0.00011 -0.00136 0.00277 0.00141 1.09099 D57 -1.02640 0.00003 -0.00135 0.00354 0.00219 -1.02420 D58 -1.00162 0.00025 -0.00123 0.00285 0.00163 -0.99998 D59 -3.11699 0.00005 -0.00118 0.00287 0.00169 -3.11531 D60 1.05021 0.00019 -0.00117 0.00364 0.00247 1.05268 D61 1.09495 0.00009 -0.00116 0.00024 -0.00090 1.09404 D62 -1.02043 -0.00011 -0.00111 0.00026 -0.00085 -1.02128 D63 -3.13641 0.00003 -0.00110 0.00103 -0.00007 -3.13648 D64 -3.03168 0.00016 -0.00028 0.00279 0.00251 -3.02917 D65 1.12151 -0.00015 -0.00025 0.00049 0.00024 1.12175 D66 -0.97029 0.00002 -0.00027 0.00273 0.00246 -0.96784 D67 -1.60662 -0.00113 -0.00243 -0.00396 -0.00640 -1.61303 D68 2.67986 -0.00067 -0.00326 0.00260 -0.00065 2.67921 D69 0.47554 -0.00034 -0.00294 0.00983 0.00690 0.48244 D70 0.50951 -0.00015 -0.00008 -0.00154 -0.00163 0.50788 D71 -1.48719 0.00031 -0.00091 0.00502 0.00412 -1.48307 D72 2.59168 0.00065 -0.00059 0.01225 0.01167 2.60335 D73 2.54211 -0.00051 -0.00120 -0.00268 -0.00388 2.53823 D74 0.54541 -0.00004 -0.00202 0.00388 0.00186 0.54728 D75 -1.65890 0.00029 -0.00170 0.01111 0.00942 -1.64949 D76 2.03585 0.00049 -0.00125 0.00178 0.00052 2.03637 D77 -0.12509 -0.00005 -0.00249 -0.00276 -0.00524 -0.13033 D78 -2.17970 -0.00013 -0.00257 0.00063 -0.00194 -2.18164 D79 -0.86019 -0.00033 0.00049 -0.01903 -0.01854 -0.87873 D80 -2.93229 -0.00103 0.00111 -0.04195 -0.04078 -2.97308 D81 1.21093 -0.00019 0.00090 -0.03077 -0.02988 1.18105 D82 -3.02481 -0.00113 0.00086 -0.02193 -0.02111 -3.04592 D83 1.18627 -0.00183 0.00148 -0.04486 -0.04336 1.14292 D84 -0.95369 -0.00100 0.00127 -0.03368 -0.03245 -0.98614 D85 1.19928 0.00013 0.00020 -0.01697 -0.01679 1.18249 D86 -0.87282 -0.00057 0.00082 -0.03989 -0.03904 -0.91186 D87 -3.01279 0.00026 0.00061 -0.02871 -0.02813 -3.04092 D88 0.92583 -0.00037 -0.00162 0.01643 0.01478 0.94060 D89 2.96074 0.00038 -0.00181 0.01557 0.01374 2.97448 D90 -1.22623 0.00054 -0.00217 0.01823 0.01605 -1.21018 D91 3.06925 -0.00109 -0.00038 0.00706 0.00664 3.07589 D92 -1.17903 -0.00033 -0.00057 0.00619 0.00560 -1.17342 D93 0.91719 -0.00018 -0.00092 0.00886 0.00791 0.92511 D94 -1.15885 -0.00043 -0.00153 0.01523 0.01370 -1.14515 D95 0.87606 0.00032 -0.00171 0.01437 0.01267 0.88873 D96 2.97228 0.00048 -0.00207 0.01703 0.01498 2.98725 D97 -2.58077 0.00194 0.00926 -0.00818 0.00109 -2.57969 D98 0.88313 0.00121 -0.00443 0.03838 0.03388 0.91702 D99 1.56774 0.00208 0.00839 0.00131 0.00976 1.57750 D100 -1.25154 0.00135 -0.00531 0.04787 0.04256 -1.20898 D101 -0.49205 0.00090 0.00980 -0.01027 -0.00044 -0.49249 D102 2.97185 0.00018 -0.00390 0.03629 0.03236 3.00422 D103 0.91786 0.00031 0.00070 0.01065 0.01132 0.92918 D104 3.06755 -0.00067 0.00004 0.01273 0.01279 3.08034 D105 -1.17217 -0.00004 0.00009 0.02193 0.02202 -1.15015 D106 3.02117 0.00049 0.00130 0.00688 0.00816 3.02933 D107 -1.11232 -0.00049 0.00064 0.00896 0.00963 -1.10269 D108 0.93115 0.00014 0.00069 0.01816 0.01885 0.95000 D109 -1.14309 0.00045 0.00114 0.00899 0.01011 -1.13298 D110 1.00660 -0.00053 0.00049 0.01107 0.01158 1.01819 D111 3.05007 0.00011 0.00054 0.02027 0.02081 3.07088 D112 2.96431 0.00034 -0.00001 0.05060 0.05059 3.01490 D113 0.85169 0.00029 -0.00012 0.05545 0.05534 0.90703 D114 -1.23092 0.00021 -0.00022 0.05188 0.05166 -1.17926 D115 -0.66210 0.00002 0.00219 0.00479 0.00700 -0.65510 D116 -2.76914 0.00020 0.00289 0.00006 0.00296 -2.76618 D117 1.33846 0.00013 0.00356 -0.00180 0.00177 1.34024 D118 1.38763 -0.00025 0.00277 -0.00310 -0.00033 1.38730 D119 -0.71941 -0.00007 0.00346 -0.00782 -0.00436 -0.72377 D120 -2.89499 -0.00014 0.00413 -0.00969 -0.00555 -2.90055 D121 -2.75425 -0.00043 0.00226 -0.00522 -0.00298 -2.75723 D122 1.42189 -0.00025 0.00295 -0.00995 -0.00701 1.41488 D123 -0.75369 -0.00032 0.00362 -0.01181 -0.00821 -0.76190 D124 -1.06189 0.00022 0.00286 -0.05480 -0.05192 -1.11381 D125 -2.98773 -0.00068 0.00183 -0.05496 -0.05315 -3.04088 D126 1.15197 -0.00043 0.00263 -0.05914 -0.05651 1.09546 D127 -0.94376 0.00021 -0.03061 -0.00409 -0.03476 -0.97852 D128 -3.08060 0.00016 -0.02981 -0.01332 -0.04304 -3.12363 D129 1.18938 -0.00047 -0.03006 -0.01882 -0.04891 1.14047 D130 2.75798 0.00029 -0.00231 -0.00309 -0.00540 2.75258 D131 0.62355 -0.00086 -0.00400 -0.00919 -0.01319 0.61036 D132 -1.46252 0.00023 -0.00324 0.00032 -0.00291 -1.46544 D133 -1.42373 0.00045 -0.00256 0.00095 -0.00160 -1.42533 D134 2.72502 -0.00070 -0.00425 -0.00515 -0.00940 2.71563 D135 0.63895 0.00039 -0.00348 0.00436 0.00088 0.63983 D136 0.77193 0.00018 -0.00329 -0.00161 -0.00490 0.76704 D137 -1.36250 -0.00098 -0.00498 -0.00771 -0.01269 -1.37519 D138 2.83461 0.00012 -0.00421 0.00180 -0.00242 2.83220 D139 -2.66576 -0.00023 0.00068 -0.00229 -0.00161 -2.66737 D140 1.64379 -0.00009 0.00059 -0.00611 -0.00552 1.63827 D141 -0.52665 0.00003 0.00053 -0.00010 0.00043 -0.52622 D142 2.30458 0.00044 0.00420 -0.00087 0.00332 2.30790 D143 -1.01809 0.00096 0.00513 0.01614 0.02126 -0.99683 D144 -1.87178 0.00057 0.00546 0.00500 0.01047 -1.86131 D145 1.08873 0.00110 0.00639 0.02202 0.02841 1.11714 D146 0.22396 0.00026 0.00480 -0.00247 0.00233 0.22629 D147 -3.09872 0.00079 0.00572 0.01455 0.02027 -3.07845 D148 -0.31676 0.00044 0.00397 0.00745 0.01143 -0.30533 D149 -2.52479 0.00096 0.00367 -0.00083 0.00285 -2.52194 D150 1.72507 0.00039 0.00393 0.00137 0.00532 1.73039 D151 -1.09506 0.00030 0.00180 -0.01219 -0.01040 -1.10546 D152 -3.13865 -0.00366 0.00150 -0.00917 -0.00768 3.13685 D153 1.07033 -0.00091 0.00247 -0.01839 -0.01594 1.05439 D154 2.90197 0.00107 -0.00231 -0.01701 -0.01930 2.88267 D155 -1.29711 0.00217 -0.00194 -0.02149 -0.02345 -1.32056 D156 0.78417 0.00042 -0.00249 -0.01356 -0.01605 0.76812 D157 -2.98071 -0.00007 -0.01304 0.02014 0.00720 -2.97350 D158 -0.15776 0.00023 0.00038 -0.02696 -0.02660 -0.18436 D159 0.15082 0.00128 -0.00721 0.03340 0.02623 0.17704 D160 2.97377 0.00158 0.00621 -0.01370 -0.00758 2.96619 D161 -0.58081 0.00067 -0.00112 0.08779 0.08667 -0.49414 D162 -2.85927 0.00052 -0.00182 0.08961 0.08779 -2.77148 D163 1.62366 0.00221 -0.00143 0.09155 0.09011 1.71377 D164 0.21566 0.00074 -0.00778 0.00115 -0.00663 0.20903 D165 -2.03557 0.00389 -0.00814 0.00274 -0.00539 -2.04097 D166 2.46297 -0.00156 -0.00877 0.00453 -0.00424 2.45873 D167 3.10759 -0.00053 -0.00279 0.01347 0.01068 3.11827 D168 0.82313 0.00006 -0.00243 0.01499 0.01256 0.83568 D169 -1.30073 0.00115 -0.00335 0.01958 0.01623 -1.28450 D170 1.62687 -0.00047 0.00491 0.00166 0.00657 1.63344 D171 -0.62055 0.00140 0.00556 -0.00117 0.00439 -0.61615 D172 -2.86919 -0.00050 0.00512 0.00233 0.00745 -2.86174 D173 -1.64497 -0.00195 0.00150 0.00098 0.00247 -1.64250 D174 0.62927 -0.00034 0.00067 0.00374 0.00441 0.63368 D175 2.82766 -0.00004 0.00206 -0.00109 0.00098 2.82864 D176 2.66861 0.00111 -0.00348 0.00883 0.00535 2.67396 D177 -1.41723 -0.00064 -0.00427 0.01233 0.00806 -1.40918 D178 0.78581 0.00081 -0.00242 0.00338 0.00097 0.78677 Item Value Threshold Converged? Maximum Force 0.010222 0.002500 NO RMS Force 0.001029 0.001667 YES Maximum Displacement 0.314335 0.010000 NO RMS Displacement 0.072315 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364365 3.606608 -0.342484 2 6 0 -7.755206 2.047508 0.584569 3 6 0 -7.263841 0.799335 0.728981 4 6 0 7.401426 -1.721559 -0.085278 5 6 0 -2.293741 -1.384183 0.029235 6 6 0 -7.109711 2.984029 -0.322687 7 6 0 -5.443535 1.157340 -0.830070 8 6 0 6.460176 -0.598633 -0.481902 9 6 0 -3.533943 -1.951596 0.704951 10 6 0 4.480129 1.447239 0.154950 11 6 0 6.922367 0.771707 0.026771 12 6 0 -4.356712 -2.917575 -0.182682 13 6 0 5.881078 1.835659 -0.330640 14 6 0 -5.368964 -1.961324 -0.822327 15 6 0 -5.647322 -1.014370 0.364349 16 6 0 4.169982 0.011459 -0.311162 17 6 0 2.378950 2.755522 0.386990 18 7 0 -5.981501 2.423891 -0.962278 19 7 0 3.504088 2.421196 -0.318252 20 7 0 -6.168202 0.315925 0.034286 21 8 0 6.981320 -2.904592 -0.751514 22 8 0 8.173951 1.085237 -0.560286 23 8 0 -5.087232 -3.844710 0.601770 24 8 0 6.332127 3.057704 0.239828 25 8 0 -6.523849 -2.620839 -1.293381 26 8 0 0.310907 0.569291 2.036246 27 8 0 2.726618 -2.947790 0.663527 28 8 0 -7.448339 4.131571 -0.557539 29 8 0 -4.450541 0.806921 -1.448062 30 8 0 2.219159 2.385125 1.553682 31 8 0 -0.038073 0.756271 -0.568699 32 8 0 2.224463 -1.903770 -1.671795 33 8 0 5.180294 -0.878259 0.095339 34 8 0 -4.429512 -0.885902 1.071435 35 8 0 -1.526276 -0.704123 1.048044 36 8 0 2.980871 -0.396996 0.332252 37 8 0 0.778601 -1.465997 0.522085 38 15 0 -0.115662 -0.073835 0.654388 39 15 0 2.189538 -1.706522 -0.209671 40 1 0 0.505940 2.965808 -0.570885 41 1 0 1.035266 4.411888 0.319670 42 1 0 1.747725 4.035155 -1.273807 43 1 0 -8.621471 2.381587 1.140155 44 1 0 -7.714072 0.080928 1.405624 45 1 0 7.367739 -1.837218 1.009470 46 1 0 8.419477 -1.426125 -0.373625 47 1 0 -1.688098 -2.196557 -0.390405 48 1 0 -2.565471 -0.671485 -0.753196 49 1 0 6.383010 -0.579236 -1.580487 50 1 0 -3.226132 -2.465537 1.624862 51 1 0 4.443819 1.460473 1.246770 52 1 0 6.998853 0.731991 1.125287 53 1 0 -3.739762 -3.429438 -0.934806 54 1 0 5.867768 1.917410 -1.433240 55 1 0 -4.863451 -1.403925 -1.613479 56 1 0 -6.414947 -1.487076 0.989120 57 1 0 4.037138 -0.033510 -1.403589 58 1 0 -5.475567 3.036164 -1.593556 59 1 0 3.493650 2.625304 -1.310503 60 1 0 7.597140 -3.611916 -0.508862 61 1 0 8.371399 2.002058 -0.305568 62 1 0 -4.454272 -4.398200 1.084737 63 1 0 5.676341 3.745346 0.038803 64 1 0 -6.885117 -2.096000 -2.022523 65 1 0 0.990736 1.286683 1.925099 66 1 0 3.174610 -3.582417 0.079041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1737385 0.0342901 0.0300031 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5401.6289507272 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98021845 A.U. after 12 cycles Convg = 0.5779D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008035007 RMS 0.001019856 Step number 22 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.51D-01 RLast= 2.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00252 0.00293 0.00353 0.00512 Eigenvalues --- 0.00541 0.00709 0.00894 0.01255 0.01345 Eigenvalues --- 0.01357 0.01418 0.01447 0.01513 0.01730 Eigenvalues --- 0.02013 0.02069 0.02418 0.02446 0.02612 Eigenvalues --- 0.02620 0.02645 0.02671 0.02727 0.02743 Eigenvalues --- 0.02809 0.02828 0.02872 0.02989 0.03179 Eigenvalues --- 0.03361 0.03687 0.03767 0.04105 0.04257 Eigenvalues --- 0.04320 0.04426 0.04461 0.04711 0.04785 Eigenvalues --- 0.04821 0.05095 0.05134 0.05268 0.05306 Eigenvalues --- 0.05396 0.05505 0.05532 0.05594 0.05626 Eigenvalues --- 0.05703 0.05750 0.05759 0.05966 0.06005 Eigenvalues --- 0.06069 0.06090 0.06675 0.07118 0.07153 Eigenvalues --- 0.07602 0.07636 0.07865 0.08077 0.08472 Eigenvalues --- 0.08649 0.09347 0.09586 0.10888 0.11274 Eigenvalues --- 0.11499 0.11657 0.12915 0.13140 0.13586 Eigenvalues --- 0.13678 0.13766 0.14003 0.14613 0.15272 Eigenvalues --- 0.15444 0.15815 0.15914 0.15958 0.15981 Eigenvalues --- 0.15998 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16024 0.16030 0.16131 0.16277 0.16302 Eigenvalues --- 0.16989 0.17057 0.17374 0.17827 0.18380 Eigenvalues --- 0.18566 0.18879 0.19540 0.19695 0.20362 Eigenvalues --- 0.20617 0.21205 0.21943 0.22090 0.22206 Eigenvalues --- 0.22337 0.22418 0.22961 0.23705 0.24454 Eigenvalues --- 0.24601 0.24749 0.24888 0.25006 0.25331 Eigenvalues --- 0.25448 0.25840 0.26225 0.26419 0.27193 Eigenvalues --- 0.27286 0.27441 0.28092 0.28680 0.29082 Eigenvalues --- 0.33473 0.33667 0.33863 0.34049 0.34069 Eigenvalues --- 0.34134 0.34179 0.34208 0.34225 0.34251 Eigenvalues --- 0.34316 0.34535 0.34575 0.34596 0.34684 Eigenvalues --- 0.34725 0.35939 0.38249 0.38511 0.38826 Eigenvalues --- 0.39180 0.39489 0.41371 0.41501 0.41607 Eigenvalues --- 0.41714 0.41789 0.42735 0.44587 0.48407 Eigenvalues --- 0.48978 0.49209 0.50820 0.51107 0.51271 Eigenvalues --- 0.51400 0.51430 0.51498 0.52312 0.53549 Eigenvalues --- 0.55621 0.57093 0.57986 0.60775 0.61154 Eigenvalues --- 0.62655 0.64053 0.66029 0.72581 0.77029 Eigenvalues --- 0.78616 0.92353 0.92842 0.93482 0.94263 Eigenvalues --- 0.95595 0.96354 0.97192 0.99365 0.99691 Eigenvalues --- 1.01517 14.938041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.438 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.93247 0.00596 0.06157 Cosine: 0.920 > 0.840 Length: 1.072 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.05770128 RMS(Int)= 0.00104328 Iteration 2 RMS(Cart)= 0.00135027 RMS(Int)= 0.00003967 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00003965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85709 -0.00047 0.00008 -0.00285 -0.00277 2.85432 R2 2.06982 0.00011 -0.00018 0.00183 0.00166 2.07148 R3 2.06597 0.00000 0.00004 -0.00031 -0.00027 2.06570 R4 2.06835 -0.00010 0.00006 -0.00029 -0.00024 2.06811 R5 2.54954 -0.00003 0.00005 -0.00024 -0.00018 2.54936 R6 2.74944 -0.00016 -0.00004 0.00004 -0.00000 2.74944 R7 2.04466 -0.00024 -0.00008 0.00025 0.00017 2.04483 R8 2.61624 0.00010 0.00022 -0.00066 -0.00045 2.61579 R9 2.04986 -0.00028 -0.00010 0.00024 0.00014 2.05000 R10 2.86854 -0.00004 0.00008 -0.00084 -0.00077 2.86778 R11 2.68576 -0.00010 -0.00004 -0.00020 -0.00024 2.68552 R12 2.08126 -0.00007 -0.00002 -0.00011 -0.00013 2.08113 R13 2.07599 0.00001 0.00002 0.00001 0.00003 2.07602 R14 2.87627 0.00039 0.00007 0.00296 0.00303 2.87930 R15 2.73159 0.00069 0.00024 0.00138 0.00161 2.73320 R16 2.07255 0.00004 0.00002 0.00018 0.00020 2.07275 R17 2.06489 -0.00022 -0.00009 -0.00119 -0.00129 2.06360 R18 2.66959 -0.00032 0.00011 -0.00074 -0.00062 2.66897 R19 2.30413 -0.00016 -0.00002 -0.00007 -0.00009 2.30404 R20 2.61236 -0.00033 -0.00023 0.00037 0.00014 2.61251 R21 2.65924 -0.00124 -0.00073 0.00064 -0.00009 2.65914 R22 2.30728 0.00024 0.00025 -0.00034 -0.00009 2.30719 R23 2.89702 -0.00038 -0.00012 0.00237 0.00226 2.89927 R24 2.70534 0.00049 -0.00002 0.00033 0.00031 2.70565 R25 2.08146 -0.00010 0.00000 -0.00035 -0.00035 2.08112 R26 2.92631 -0.00038 -0.00028 -0.00433 -0.00463 2.92168 R27 2.72019 0.00067 0.00005 0.00340 0.00340 2.72359 R28 2.07450 -0.00025 -0.00001 -0.00100 -0.00101 2.07349 R29 2.89648 0.00130 0.00006 0.00635 0.00642 2.90290 R30 2.91221 0.00153 0.00051 -0.00586 -0.00534 2.90687 R31 2.75484 0.00086 -0.00031 0.00457 0.00426 2.75910 R32 2.06453 -0.00009 0.00005 -0.00064 -0.00059 2.06394 R33 2.89321 -0.00135 -0.00015 -0.00319 -0.00335 2.88985 R34 2.67875 -0.00049 -0.00019 -0.00118 -0.00137 2.67738 R35 2.08227 0.00014 0.00010 0.00013 0.00022 2.08249 R36 2.89580 0.00012 0.00056 -0.00231 -0.00172 2.89407 R37 2.67822 0.00100 -0.00012 0.00418 0.00406 2.68228 R38 2.07726 -0.00010 0.00008 -0.00070 -0.00062 2.07663 R39 2.68732 -0.00103 0.00041 -0.00302 -0.00261 2.68471 R40 2.08948 0.00003 -0.00028 0.00105 0.00077 2.09025 R41 2.91680 0.00020 0.00001 0.00307 0.00312 2.91992 R42 2.66619 -0.00020 0.00045 -0.00241 -0.00196 2.66423 R43 2.06332 0.00043 -0.00002 0.00122 0.00120 2.06451 R44 2.77085 -0.00019 0.00051 0.00052 0.00103 2.77188 R45 2.67217 -0.00015 -0.00048 0.00335 0.00286 2.67503 R46 2.07271 -0.00024 -0.00010 -0.00103 -0.00113 2.07158 R47 2.65745 0.00046 0.00026 -0.00058 -0.00031 2.65714 R48 2.66900 0.00152 0.00057 -0.00389 -0.00332 2.66568 R49 2.08133 -0.00010 -0.00006 -0.00034 -0.00040 2.08093 R50 2.58767 -0.00149 -0.00068 0.00083 0.00014 2.58781 R51 2.33280 0.00011 0.00001 0.00160 0.00161 2.33441 R52 1.91726 -0.00028 -0.00008 0.00016 0.00008 1.91734 R53 1.91444 0.00018 -0.00025 0.00189 0.00164 1.91609 R54 1.83062 0.00004 0.00001 -0.00003 -0.00001 1.83060 R55 1.83647 0.00014 0.00019 -0.00024 -0.00005 1.83642 R56 1.83240 0.00005 0.00004 0.00008 0.00012 1.83251 R57 1.83539 -0.00069 -0.00029 -0.00068 -0.00098 1.83441 R58 1.82984 -0.00001 0.00001 -0.00012 -0.00012 1.82972 R59 2.99097 -0.00374 0.00028 -0.00678 -0.00649 2.98447 R60 1.87947 0.00259 -0.00014 0.00785 0.00772 1.88718 R61 3.04221 -0.00165 0.00010 -0.00173 -0.00163 3.04058 R62 1.83710 -0.00008 -0.00004 0.00051 0.00047 1.83757 R63 2.79720 0.00014 -0.00018 0.00138 0.00120 2.79840 R64 2.78882 -0.00003 0.00005 0.00018 0.00023 2.78905 R65 3.01295 0.00014 -0.00015 0.00014 -0.00001 3.01294 R66 3.06738 0.00187 0.00012 0.00177 0.00189 3.06927 R67 3.13679 -0.00093 0.00058 0.00163 0.00222 3.13900 R68 3.03774 0.00183 -0.00040 0.00040 -0.00000 3.03774 A1 1.87257 0.00024 0.00013 -0.00167 -0.00154 1.87103 A2 1.90119 -0.00002 0.00004 0.00080 0.00084 1.90203 A3 1.97785 -0.00016 0.00020 -0.00178 -0.00157 1.97628 A4 1.89791 -0.00007 0.00045 -0.00439 -0.00394 1.89396 A5 1.90301 -0.00005 -0.00060 0.00520 0.00460 1.90761 A6 1.90964 0.00006 -0.00020 0.00159 0.00139 1.91102 A7 2.09517 -0.00017 -0.00013 0.00026 0.00011 2.09527 A8 2.12032 0.00012 0.00002 0.00046 0.00049 2.12081 A9 2.06764 0.00006 0.00011 -0.00075 -0.00063 2.06701 A10 2.16223 -0.00010 0.00006 0.00038 0.00042 2.16264 A11 2.12741 -0.00017 -0.00044 0.00056 0.00012 2.12754 A12 1.99350 0.00027 0.00038 -0.00092 -0.00053 1.99297 A13 1.88599 -0.00007 0.00008 -0.00070 -0.00062 1.88537 A14 1.89488 0.00003 -0.00013 0.00067 0.00054 1.89542 A15 1.88295 0.00006 0.00015 -0.00065 -0.00049 1.88245 A16 1.94927 -0.00001 0.00002 -0.00018 -0.00016 1.94911 A17 1.95491 0.00001 -0.00008 0.00099 0.00091 1.95582 A18 1.89387 -0.00002 -0.00003 -0.00017 -0.00020 1.89368 A19 1.87036 -0.00027 0.00001 -0.00361 -0.00360 1.86676 A20 1.92164 -0.00010 -0.00027 -0.00148 -0.00175 1.91989 A21 1.93737 0.00025 0.00030 0.00459 0.00489 1.94226 A22 1.90178 0.00020 0.00016 -0.00047 -0.00031 1.90146 A23 1.90696 0.00002 -0.00011 0.00072 0.00061 1.90757 A24 1.92460 -0.00009 -0.00008 0.00008 0.00000 1.92460 A25 1.96212 0.00006 -0.00005 0.00004 -0.00003 1.96209 A26 2.21767 -0.00003 0.00008 -0.00022 -0.00013 2.21755 A27 2.10338 -0.00003 -0.00003 0.00018 0.00015 2.10354 A28 1.98905 0.00029 0.00024 0.00051 0.00072 1.98977 A29 2.13062 0.00089 0.00015 0.00195 0.00212 2.13274 A30 2.16290 -0.00116 -0.00036 -0.00238 -0.00271 2.16018 A31 1.96883 -0.00029 -0.00031 0.00063 0.00031 1.96915 A32 1.88022 -0.00020 0.00009 0.00080 0.00090 1.88112 A33 1.89344 0.00018 -0.00006 -0.00092 -0.00099 1.89245 A34 1.88635 0.00083 0.00026 0.00182 0.00207 1.88842 A35 1.91380 -0.00025 -0.00002 -0.00147 -0.00149 1.91232 A36 1.92087 -0.00030 0.00006 -0.00085 -0.00079 1.92008 A37 1.99435 0.00010 -0.00021 0.00639 0.00626 2.00061 A38 1.92195 0.00065 0.00093 0.01036 0.01136 1.93331 A39 1.89450 -0.00052 -0.00061 -0.00850 -0.00915 1.88535 A40 1.85168 -0.00042 0.00009 -0.00692 -0.00706 1.84462 A41 1.91481 0.00040 0.00049 0.00370 0.00422 1.91903 A42 1.88357 -0.00022 -0.00070 -0.00546 -0.00607 1.87750 A43 1.90099 0.00053 0.00098 0.00270 0.00369 1.90467 A44 1.91752 -0.00196 0.00130 -0.00801 -0.00674 1.91078 A45 1.92188 -0.00032 -0.00029 0.00065 0.00036 1.92224 A46 1.97092 0.00130 -0.00154 0.00561 0.00410 1.97501 A47 1.88270 -0.00023 -0.00058 -0.00112 -0.00171 1.88099 A48 1.86926 0.00069 0.00006 0.00022 0.00029 1.86955 A49 1.91630 -0.00025 0.00025 -0.00196 -0.00172 1.91458 A50 1.90338 0.00022 0.00056 -0.00109 -0.00054 1.90284 A51 1.89600 -0.00009 -0.00044 -0.00006 -0.00049 1.89550 A52 1.92850 -0.00014 -0.00043 -0.00110 -0.00152 1.92697 A53 1.88072 0.00027 0.00008 0.00382 0.00390 1.88462 A54 1.93859 -0.00001 -0.00002 0.00040 0.00038 1.93897 A55 1.77315 0.00032 -0.00005 0.00113 0.00092 1.77406 A56 1.94408 -0.00004 0.00056 -0.00431 -0.00372 1.94036 A57 1.96543 -0.00007 -0.00022 0.00382 0.00364 1.96908 A58 1.87421 -0.00008 0.00060 -0.00464 -0.00401 1.87020 A59 1.95597 -0.00017 -0.00091 0.00446 0.00361 1.95958 A60 1.94271 0.00006 0.00003 -0.00067 -0.00066 1.94205 A61 1.95151 0.00012 -0.00023 0.00210 0.00188 1.95338 A62 1.96122 0.00070 0.00060 -0.00065 -0.00005 1.96117 A63 1.90038 -0.00015 0.00071 -0.00028 0.00044 1.90082 A64 1.86274 -0.00148 -0.00166 -0.00340 -0.00505 1.85769 A65 1.86749 0.00052 0.00057 -0.00203 -0.00147 1.86602 A66 1.91804 0.00029 -0.00004 0.00425 0.00422 1.92226 A67 1.75286 -0.00018 0.00027 -0.00087 -0.00072 1.75213 A68 1.96966 0.00015 -0.00023 0.00087 0.00069 1.97035 A69 1.89145 0.00008 0.00015 0.00169 0.00187 1.89333 A70 1.97779 -0.00028 -0.00063 -0.00073 -0.00130 1.97649 A71 1.90432 0.00036 0.00090 0.00028 0.00119 1.90552 A72 1.95594 -0.00011 -0.00034 -0.00109 -0.00146 1.95448 A73 2.03489 -0.00085 -0.00079 -0.00080 -0.00153 2.03337 A74 1.85966 -0.00008 0.00026 0.00158 0.00168 1.86134 A75 1.87521 0.00044 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1.04360 D154 2.88267 0.00065 -0.00009 0.01501 0.01491 2.89758 D155 -1.32056 0.00105 0.00041 0.01175 0.01217 -1.30839 D156 0.76812 -0.00131 -0.00043 0.01381 0.01338 0.78150 D157 -2.97350 -0.00087 -0.00839 0.00349 -0.00483 -2.97833 D158 -0.18436 -0.00023 0.00203 -0.02476 -0.02275 -0.20711 D159 0.17704 -0.00039 -0.00614 0.01719 0.01107 0.18812 D160 2.96619 0.00024 0.00428 -0.01106 -0.00685 2.95934 D161 -0.49414 0.00016 -0.00653 -0.03850 -0.04503 -0.53917 D162 -2.77148 -0.00023 -0.00703 -0.04220 -0.04926 -2.82074 D163 1.71377 0.00062 -0.00695 -0.03716 -0.04408 1.66969 D164 0.20903 0.00080 -0.00427 0.06850 0.06423 0.27326 D165 -2.04097 0.00402 -0.00457 0.07284 0.06827 -1.97270 D166 2.45873 -0.00177 -0.00503 0.07255 0.06754 2.52627 D167 3.11827 0.00051 -0.00241 -0.00088 -0.00331 3.11496 D168 0.83568 0.00022 -0.00232 0.00199 -0.00034 0.83535 D169 -1.28450 -0.00013 -0.00313 0.01044 0.00734 -1.27717 D170 1.63344 -0.00183 0.00253 -0.00285 -0.00032 1.63312 D171 -0.61615 -0.00005 0.00307 -0.00122 0.00184 -0.61431 D172 -2.86174 -0.00326 0.00260 -0.00671 -0.00410 -2.86584 D173 -1.64250 -0.00269 0.00074 -0.00583 -0.00510 -1.64760 D174 0.63368 -0.00177 0.00011 -0.00227 -0.00217 0.63151 D175 2.82864 -0.00074 0.00118 0.00121 0.00242 2.83106 D176 2.67396 -0.00029 -0.00247 -0.00333 -0.00579 2.66817 D177 -1.40918 -0.00310 -0.00313 -0.00612 -0.00926 -1.41844 D178 0.78677 -0.00113 -0.00153 -0.01042 -0.01194 0.77483 Item Value Threshold Converged? Maximum Force 0.008035 0.002500 NO RMS Force 0.001020 0.001667 YES Maximum Displacement 0.283980 0.010000 NO RMS Displacement 0.057518 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384665 3.646848 -0.242234 2 6 0 -7.709313 2.096628 0.522952 3 6 0 -7.239100 0.843863 0.694556 4 6 0 7.364765 -1.747660 -0.173368 5 6 0 -2.301004 -1.367712 0.055443 6 6 0 -7.046878 3.003087 -0.402446 7 6 0 -5.424011 1.131501 -0.884497 8 6 0 6.427181 -0.608774 -0.529556 9 6 0 -3.538241 -1.940764 0.735438 10 6 0 4.479996 1.438387 0.180267 11 6 0 6.917441 0.749730 -0.011896 12 6 0 -4.359192 -2.917452 -0.137772 13 6 0 5.877706 1.826463 -0.325250 14 6 0 -5.361642 -1.969682 -0.802790 15 6 0 -5.653185 -1.005582 0.368972 16 6 0 4.145224 0.017385 -0.304388 17 6 0 2.385069 2.757003 0.456904 18 7 0 -5.935115 2.406888 -1.037493 19 7 0 3.509373 2.437721 -0.256735 20 7 0 -6.151621 0.326904 0.011771 21 8 0 6.910265 -2.916683 -0.841486 22 8 0 8.153209 1.061230 -0.630918 23 8 0 -5.105114 -3.819691 0.664885 24 8 0 6.352255 3.027818 0.266268 25 8 0 -6.511859 -2.632817 -1.277063 26 8 0 0.302050 0.550433 2.082702 27 8 0 2.709334 -2.953160 0.641233 28 8 0 -7.360231 4.154121 -0.654418 29 8 0 -4.448344 0.742655 -1.506992 30 8 0 2.226186 2.355016 1.614126 31 8 0 -0.019153 0.772543 -0.519138 32 8 0 2.210527 -1.871310 -1.674371 33 8 0 5.156908 -0.884151 0.070888 34 8 0 -4.450785 -0.888825 1.106823 35 8 0 -1.526888 -0.701894 1.079824 36 8 0 2.961997 -0.390936 0.346061 37 8 0 0.764683 -1.474249 0.533895 38 15 0 -0.113699 -0.073370 0.692644 39 15 0 2.172541 -1.697214 -0.209265 40 1 0 0.532554 3.017575 -0.524242 41 1 0 1.036012 4.409364 0.459142 42 1 0 1.788577 4.130853 -1.136830 43 1 0 -8.569507 2.457917 1.071065 44 1 0 -7.700595 0.148242 1.387343 45 1 0 7.360985 -1.876767 0.920319 46 1 0 8.377761 -1.460669 -0.486994 47 1 0 -1.700030 -2.178178 -0.374738 48 1 0 -2.572194 -0.646188 -0.718084 49 1 0 6.325767 -0.571112 -1.625509 50 1 0 -3.217504 -2.441897 1.657360 51 1 0 4.463886 1.430612 1.272310 52 1 0 7.026210 0.690274 1.083119 53 1 0 -3.742464 -3.453703 -0.872400 54 1 0 5.844513 1.931181 -1.425896 55 1 0 -4.847501 -1.423787 -1.597270 56 1 0 -6.438158 -1.460573 0.984218 57 1 0 3.997564 -0.007275 -1.395347 58 1 0 -5.420453 2.995075 -1.684488 59 1 0 3.497692 2.662339 -1.245422 60 1 0 7.530000 -3.631975 -0.634865 61 1 0 8.357267 1.978245 -0.382282 62 1 0 -4.479081 -4.373728 1.156304 63 1 0 5.650392 3.694114 0.190429 64 1 0 -6.867162 -2.115535 -2.014409 65 1 0 1.019012 1.239340 1.989520 66 1 0 3.208153 -3.545976 0.053600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1724704 0.0344720 0.0301804 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5405.8365581081 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98061415 A.U. after 12 cycles Convg = 0.6953D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006153595 RMS 0.000826783 Step number 23 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.90D-01 RLast= 3.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00266 0.00305 0.00367 0.00508 Eigenvalues --- 0.00560 0.00674 0.00733 0.01253 0.01343 Eigenvalues --- 0.01357 0.01419 0.01426 0.01525 0.01724 Eigenvalues --- 0.02016 0.02049 0.02401 0.02430 0.02616 Eigenvalues --- 0.02624 0.02636 0.02671 0.02742 0.02807 Eigenvalues --- 0.02825 0.02844 0.02885 0.03076 0.03211 Eigenvalues --- 0.03302 0.03623 0.03756 0.04049 0.04197 Eigenvalues --- 0.04262 0.04337 0.04454 0.04664 0.04766 Eigenvalues --- 0.04830 0.05097 0.05139 0.05298 0.05313 Eigenvalues --- 0.05372 0.05511 0.05532 0.05598 0.05645 Eigenvalues --- 0.05703 0.05749 0.05800 0.05974 0.06025 Eigenvalues --- 0.06074 0.06105 0.06669 0.07131 0.07202 Eigenvalues --- 0.07602 0.07635 0.07861 0.08078 0.08470 Eigenvalues --- 0.08660 0.09444 0.09554 0.10885 0.11259 Eigenvalues --- 0.11504 0.11736 0.12899 0.13239 0.13584 Eigenvalues --- 0.13655 0.13765 0.14027 0.14614 0.15248 Eigenvalues --- 0.15424 0.15864 0.15899 0.15947 0.15980 Eigenvalues --- 0.15998 0.15999 0.16003 0.16007 0.16014 Eigenvalues --- 0.16022 0.16043 0.16126 0.16277 0.16352 Eigenvalues --- 0.16990 0.17222 0.17411 0.17786 0.18429 Eigenvalues --- 0.18829 0.19132 0.19702 0.19833 0.20388 Eigenvalues --- 0.20527 0.21682 0.21918 0.22084 0.22224 Eigenvalues --- 0.22293 0.22429 0.23634 0.24030 0.24470 Eigenvalues --- 0.24669 0.24826 0.24925 0.25046 0.25326 Eigenvalues --- 0.25455 0.25970 0.26233 0.26491 0.27202 Eigenvalues --- 0.27301 0.27431 0.28098 0.28675 0.29956 Eigenvalues --- 0.33562 0.33662 0.33862 0.34047 0.34080 Eigenvalues --- 0.34134 0.34188 0.34209 0.34225 0.34254 Eigenvalues --- 0.34317 0.34536 0.34581 0.34595 0.34723 Eigenvalues --- 0.34764 0.36874 0.38230 0.38620 0.38934 Eigenvalues --- 0.39231 0.39475 0.41323 0.41511 0.41668 Eigenvalues --- 0.41755 0.41821 0.43105 0.44595 0.48405 Eigenvalues --- 0.48922 0.49192 0.50773 0.51107 0.51287 Eigenvalues --- 0.51402 0.51435 0.51502 0.52544 0.53570 Eigenvalues --- 0.55639 0.56950 0.58083 0.60766 0.61148 Eigenvalues --- 0.62607 0.64133 0.65980 0.72748 0.76971 Eigenvalues --- 0.78799 0.92361 0.92824 0.93692 0.94245 Eigenvalues --- 0.95296 0.96284 0.96917 0.99372 0.99761 Eigenvalues --- 1.01507 14.714941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.472 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.90890 0.21802 -0.10761 -0.01931 Cosine: 0.947 > 0.710 Length: 0.983 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.02692267 RMS(Int)= 0.00011951 Iteration 2 RMS(Cart)= 0.00022815 RMS(Int)= 0.00001600 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001600 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85432 0.00003 0.00015 -0.00056 -0.00041 2.85390 R2 2.07148 -0.00017 -0.00000 0.00023 0.00022 2.07170 R3 2.06570 -0.00008 0.00005 -0.00027 -0.00022 2.06548 R4 2.06811 -0.00014 -0.00008 -0.00031 -0.00039 2.06772 R5 2.54936 0.00005 -0.00006 0.00005 -0.00001 2.54935 R6 2.74944 -0.00040 0.00005 -0.00047 -0.00042 2.74902 R7 2.04483 -0.00030 0.00009 -0.00042 -0.00033 2.04450 R8 2.61579 0.00019 -0.00021 0.00010 -0.00011 2.61568 R9 2.05000 -0.00030 0.00011 -0.00045 -0.00034 2.04966 R10 2.86778 0.00014 -0.00003 0.00007 0.00004 2.86782 R11 2.68552 0.00009 0.00001 0.00010 0.00011 2.68562 R12 2.08113 0.00003 0.00003 0.00001 0.00003 2.08117 R13 2.07602 -0.00000 -0.00001 0.00002 0.00001 2.07603 R14 2.87930 -0.00035 -0.00011 0.00001 -0.00010 2.87920 R15 2.73320 0.00045 -0.00028 0.00101 0.00073 2.73393 R16 2.07275 -0.00006 -0.00000 0.00003 0.00003 2.07277 R17 2.06360 0.00018 0.00010 -0.00009 0.00000 2.06360 R18 2.66897 -0.00009 -0.00009 -0.00049 -0.00057 2.66840 R19 2.30404 -0.00013 0.00001 -0.00013 -0.00012 2.30392 R20 2.61251 -0.00073 0.00022 -0.00076 -0.00054 2.61196 R21 2.65914 -0.00072 0.00075 -0.00110 -0.00035 2.65879 R22 2.30719 0.00084 -0.00025 0.00041 0.00016 2.30735 R23 2.89927 -0.00059 0.00004 0.00083 0.00088 2.90015 R24 2.70565 -0.00025 -0.00002 -0.00029 -0.00030 2.70534 R25 2.08112 0.00001 0.00004 -0.00007 -0.00004 2.08108 R26 2.92168 -0.00014 0.00043 -0.00151 -0.00107 2.92061 R27 2.72359 -0.00019 -0.00010 0.00080 0.00071 2.72430 R28 2.07349 -0.00004 0.00004 -0.00050 -0.00045 2.07304 R29 2.90290 -0.00047 -0.00026 0.00130 0.00103 2.90392 R30 2.90687 0.00201 -0.00042 -0.00047 -0.00089 2.90597 R31 2.75910 -0.00053 -0.00001 0.00045 0.00044 2.75954 R32 2.06394 0.00024 0.00000 0.00041 0.00041 2.06435 R33 2.88985 0.00025 0.00041 -0.00026 0.00016 2.89001 R34 2.67738 0.00034 0.00041 0.00083 0.00124 2.67862 R35 2.08249 -0.00003 -0.00015 -0.00011 -0.00026 2.08224 R36 2.89407 0.00002 -0.00021 0.00008 -0.00013 2.89395 R37 2.68228 0.00024 -0.00003 0.00205 0.00201 2.68429 R38 2.07663 -0.00002 -0.00007 -0.00041 -0.00048 2.07616 R39 2.68471 -0.00010 -0.00002 -0.00142 -0.00143 2.68327 R40 2.09025 -0.00015 0.00011 -0.00008 0.00003 2.09029 R41 2.91992 0.00034 -0.00010 0.00197 0.00186 2.92179 R42 2.66423 0.00064 -0.00038 0.00020 -0.00018 2.66405 R43 2.06451 -0.00054 -0.00002 -0.00035 -0.00037 2.06414 R44 2.77188 0.00039 -0.00041 0.00025 -0.00016 2.77172 R45 2.67503 -0.00061 0.00044 -0.00005 0.00038 2.67541 R46 2.07158 -0.00013 0.00014 -0.00063 -0.00049 2.07109 R47 2.65714 0.00062 -0.00027 0.00105 0.00077 2.65791 R48 2.66568 0.00182 -0.00030 0.00005 -0.00025 2.66543 R49 2.08093 -0.00002 0.00006 -0.00026 -0.00019 2.08074 R50 2.58781 -0.00110 0.00046 0.00024 0.00069 2.58850 R51 2.33441 -0.00110 -0.00011 -0.00068 -0.00078 2.33362 R52 1.91734 -0.00027 0.00008 -0.00034 -0.00026 1.91709 R53 1.91609 -0.00029 0.00012 0.00030 0.00042 1.91651 R54 1.83060 0.00007 -0.00001 0.00010 0.00008 1.83069 R55 1.83642 0.00021 -0.00022 0.00012 -0.00010 1.83632 R56 1.83251 0.00003 -0.00004 -0.00000 -0.00004 1.83247 R57 1.83441 0.00041 0.00023 0.00014 0.00038 1.83479 R58 1.82972 0.00003 0.00000 0.00000 0.00001 1.82972 R59 2.98447 -0.00140 0.00008 -0.00250 -0.00242 2.98205 R60 1.88718 -0.00051 -0.00039 0.00137 0.00098 1.88816 R61 3.04058 -0.00093 -0.00006 -0.00155 -0.00161 3.03897 R62 1.83757 -0.00001 0.00003 0.00010 0.00014 1.83771 R63 2.79840 -0.00040 0.00010 -0.00015 -0.00005 2.79836 R64 2.78905 -0.00020 -0.00006 -0.00018 -0.00024 2.78881 R65 3.01294 0.00025 0.00027 0.00096 0.00122 3.01417 R66 3.06927 0.00220 -0.00047 0.00060 0.00013 3.06940 R67 3.13900 0.00007 -0.00092 -0.00041 -0.00133 3.13768 R68 3.03774 0.00188 0.00089 0.00322 0.00411 3.04185 A1 1.87103 0.00042 0.00008 0.00229 0.00237 1.87340 A2 1.90203 -0.00030 0.00001 -0.00155 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-2.91306 0.00020 -0.00035 0.00505 0.00470 -2.90836 D121 -2.77270 -0.00002 0.00060 0.00086 0.00145 -2.77125 D122 1.40106 0.00014 -0.00019 0.00360 0.00340 1.40446 D123 -0.77571 0.00020 -0.00047 0.00429 0.00382 -0.77189 D124 -1.12746 -0.00022 -0.00589 -0.02405 -0.02993 -1.15739 D125 -3.05170 -0.00010 -0.00611 -0.02585 -0.03197 -3.08367 D126 1.08325 -0.00003 -0.00656 -0.02385 -0.03041 1.05284 D127 -0.85848 -0.00021 -0.00953 -0.00541 -0.01495 -0.87343 D128 -3.00245 -0.00002 -0.01084 -0.00573 -0.01655 -3.01901 D129 1.26401 -0.00025 -0.01175 -0.00728 -0.01904 1.24497 D130 2.73906 -0.00009 0.00099 -0.00601 -0.00501 2.73404 D131 0.59020 0.00016 0.00092 -0.00742 -0.00650 0.58370 D132 -1.47867 -0.00011 0.00145 -0.00714 -0.00568 -1.48435 D133 -1.43909 -0.00016 0.00154 -0.00791 -0.00637 -1.44547 D134 2.69523 0.00009 0.00147 -0.00933 -0.00786 2.68738 D135 0.62637 -0.00018 0.00200 -0.00904 -0.00704 0.61933 D136 0.75133 -0.00007 0.00143 -0.00755 -0.00612 0.74521 D137 -1.39753 0.00018 0.00137 -0.00897 -0.00760 -1.40513 D138 2.81679 -0.00009 0.00190 -0.00869 -0.00679 2.81000 D139 -2.67345 -0.00003 0.00022 -0.00344 -0.00322 -2.67667 D140 1.63349 0.00010 -0.00038 -0.00158 -0.00196 1.63153 D141 -0.53042 -0.00013 0.00034 -0.00371 -0.00337 -0.53379 D142 2.33013 -0.00028 -0.00240 -0.00033 -0.00273 2.32739 D143 -0.95751 -0.00043 -0.00186 0.00474 0.00288 -0.95463 D144 -1.83406 -0.00011 -0.00219 0.00218 -0.00001 -1.83408 D145 1.16148 -0.00026 -0.00165 0.00725 0.00560 1.16709 D146 0.24692 -0.00021 -0.00250 -0.00006 -0.00256 0.24436 D147 -3.04071 -0.00036 -0.00195 0.00500 0.00305 -3.03766 D148 -0.26425 0.00008 -0.00305 0.01174 0.00870 -0.25555 D149 -2.48323 -0.00061 -0.00386 0.00899 0.00513 -2.47809 D150 1.77096 -0.00008 -0.00377 0.01195 0.00819 1.77914 D151 -1.11076 0.00076 -0.00118 -0.00033 -0.00151 -1.11227 D152 3.12757 -0.00350 -0.00041 -0.00360 -0.00402 3.12356 D153 1.04360 -0.00007 -0.00151 0.00038 -0.00114 1.04246 D154 2.89758 0.00098 -0.00337 0.00193 -0.00143 2.89615 D155 -1.30839 0.00161 -0.00372 0.00077 -0.00296 -1.31135 D156 0.78150 -0.00069 -0.00278 -0.00244 -0.00522 0.77628 D157 -2.97833 0.00020 0.00383 0.00206 0.00590 -2.97243 D158 -0.20711 0.00059 -0.00138 -0.00748 -0.00886 -0.21598 D159 0.18812 -0.00003 0.00369 -0.01483 -0.01114 0.17698 D160 2.95934 0.00036 -0.00152 -0.02437 -0.02590 2.93344 D161 -0.53917 0.00049 0.01532 0.02746 0.04277 -0.49640 D162 -2.82074 0.00078 0.01598 0.02594 0.04192 -2.77882 D163 1.66969 0.00100 0.01573 0.02528 0.04101 1.71069 D164 0.27326 0.00102 -0.00521 0.02402 0.01881 0.29207 D165 -1.97270 0.00369 -0.00536 0.02454 0.01918 -1.95352 D166 2.52627 -0.00164 -0.00502 0.02294 0.01791 2.54418 D167 3.11496 0.00073 0.00219 0.00781 0.01000 3.12496 D168 0.83535 0.00053 0.00209 0.00894 0.01103 0.84637 D169 -1.27717 -0.00055 0.00203 0.00569 0.00772 -1.26945 D170 1.63312 -0.00108 -0.00007 0.00333 0.00326 1.63638 D171 -0.61431 0.00048 -0.00067 0.00387 0.00321 -0.61110 D172 -2.86584 -0.00165 0.00035 0.00051 0.00085 -2.86499 D173 -1.64760 -0.00149 0.00049 0.00023 0.00072 -1.64688 D174 0.63151 -0.00115 0.00063 -0.00334 -0.00271 0.62880 D175 2.83106 -0.00097 -0.00049 0.00050 0.00002 2.83108 D176 2.66817 -0.00001 0.00187 -0.00400 -0.00213 2.66604 D177 -1.41844 -0.00188 0.00268 -0.00657 -0.00389 -1.42233 D178 0.77483 0.00041 0.00167 -0.00409 -0.00242 0.77241 Item Value Threshold Converged? Maximum Force 0.006154 0.002500 NO RMS Force 0.000827 0.001667 YES Maximum Displacement 0.128724 0.010000 NO RMS Displacement 0.026993 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357478 3.634398 -0.201046 2 6 0 -7.668132 2.134894 0.503657 3 6 0 -7.214700 0.876263 0.677452 4 6 0 7.355597 -1.736651 -0.192996 5 6 0 -2.303891 -1.392283 0.061381 6 6 0 -6.987849 3.033338 -0.416246 7 6 0 -5.391581 1.139041 -0.895646 8 6 0 6.414508 -0.598081 -0.540943 9 6 0 -3.548809 -1.951898 0.738421 10 6 0 4.465458 1.440267 0.186613 11 6 0 6.903970 0.760836 -0.022238 12 6 0 -4.377580 -2.922195 -0.133529 13 6 0 5.858813 1.834743 -0.327555 14 6 0 -5.368785 -1.967254 -0.804958 15 6 0 -5.652348 -0.993664 0.362209 16 6 0 4.131148 0.020972 -0.301846 17 6 0 2.370297 2.749893 0.486422 18 7 0 -5.881727 2.422561 -1.046598 19 7 0 3.490037 2.440108 -0.239181 20 7 0 -6.130011 0.345276 0.001141 21 8 0 6.892139 -2.907637 -0.851572 22 8 0 8.136235 1.077135 -0.647285 23 8 0 -5.132995 -3.816367 0.671158 24 8 0 6.327078 3.040138 0.258912 25 8 0 -6.525877 -2.620870 -1.275420 26 8 0 0.305579 0.510698 2.097218 27 8 0 2.715731 -2.964277 0.625892 28 8 0 -7.280227 4.190706 -0.664076 29 8 0 -4.417765 0.737710 -1.513262 30 8 0 2.217032 2.329550 1.637422 31 8 0 -0.015204 0.757375 -0.499814 32 8 0 2.209068 -1.866190 -1.679478 33 8 0 5.148421 -0.878056 0.065798 34 8 0 -4.453124 -0.891649 1.107757 35 8 0 -1.529868 -0.726305 1.086274 36 8 0 2.953800 -0.398460 0.351910 37 8 0 0.761303 -1.500701 0.536077 38 15 0 -0.113843 -0.099671 0.703760 39 15 0 2.171339 -1.704910 -0.213027 40 1 0 0.515010 2.998049 -0.496296 41 1 0 0.994696 4.378174 0.512993 42 1 0 1.756565 4.140790 -1.085101 43 1 0 -8.527052 2.506811 1.046287 44 1 0 -7.689233 0.187006 1.367508 45 1 0 7.365434 -1.863059 0.900988 46 1 0 8.364930 -1.451502 -0.519854 47 1 0 -1.707714 -2.210218 -0.361310 48 1 0 -2.564932 -0.673734 -0.718385 49 1 0 6.306877 -0.557678 -1.636186 50 1 0 -3.234394 -2.452447 1.662549 51 1 0 4.458400 1.427323 1.278920 52 1 0 7.019795 0.698148 1.071736 53 1 0 -3.765390 -3.466404 -0.865719 54 1 0 5.816717 1.939295 -1.427931 55 1 0 -4.848576 -1.432441 -1.602748 56 1 0 -6.447069 -1.434880 0.974502 57 1 0 3.978095 -0.001335 -1.392010 58 1 0 -5.355213 3.004263 -1.689696 59 1 0 3.465366 2.659363 -1.229063 60 1 0 7.518439 -3.620840 -0.657715 61 1 0 8.351119 1.987147 -0.382746 62 1 0 -4.512196 -4.392774 1.143057 63 1 0 5.624086 3.704098 0.171386 64 1 0 -6.876639 -2.102746 -2.014351 65 1 0 0.998190 1.225392 2.008634 66 1 0 3.231993 -3.540813 0.037010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1715743 0.0346603 0.0303117 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5409.4490193320 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98081920 A.U. after 11 cycles Convg = 0.6496D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005321549 RMS 0.000740260 Step number 24 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00220 0.00264 0.00290 0.00366 0.00497 Eigenvalues --- 0.00521 0.00614 0.00749 0.01240 0.01337 Eigenvalues --- 0.01354 0.01394 0.01432 0.01538 0.01741 Eigenvalues --- 0.02019 0.02095 0.02427 0.02450 0.02607 Eigenvalues --- 0.02624 0.02649 0.02671 0.02745 0.02806 Eigenvalues --- 0.02830 0.02872 0.02928 0.02985 0.03159 Eigenvalues --- 0.03252 0.03499 0.03765 0.03875 0.04219 Eigenvalues --- 0.04315 0.04356 0.04481 0.04689 0.04765 Eigenvalues --- 0.04849 0.05077 0.05138 0.05290 0.05309 Eigenvalues --- 0.05355 0.05528 0.05546 0.05595 0.05665 Eigenvalues --- 0.05740 0.05778 0.05814 0.05994 0.06023 Eigenvalues --- 0.06071 0.06107 0.06682 0.07130 0.07201 Eigenvalues --- 0.07635 0.07649 0.07866 0.08144 0.08502 Eigenvalues --- 0.08638 0.09333 0.09600 0.10890 0.11281 Eigenvalues --- 0.11502 0.11809 0.12904 0.13135 0.13586 Eigenvalues --- 0.13669 0.13778 0.14036 0.14693 0.15248 Eigenvalues --- 0.15473 0.15838 0.15931 0.15980 0.15999 Eigenvalues --- 0.15999 0.16002 0.16004 0.16010 0.16014 Eigenvalues --- 0.16037 0.16080 0.16254 0.16326 0.16399 Eigenvalues --- 0.17015 0.17188 0.17393 0.18169 0.18529 Eigenvalues --- 0.18831 0.19278 0.19623 0.19788 0.20399 Eigenvalues --- 0.20916 0.21825 0.22049 0.22085 0.22214 Eigenvalues --- 0.22403 0.22851 0.23445 0.23995 0.24403 Eigenvalues --- 0.24647 0.24788 0.24909 0.24992 0.25342 Eigenvalues --- 0.25511 0.25935 0.26253 0.26491 0.27205 Eigenvalues --- 0.27290 0.27502 0.28091 0.28775 0.29884 Eigenvalues --- 0.33566 0.33688 0.33865 0.34050 0.34083 Eigenvalues --- 0.34134 0.34190 0.34211 0.34240 0.34253 Eigenvalues --- 0.34318 0.34536 0.34582 0.34620 0.34723 Eigenvalues --- 0.34760 0.36656 0.38227 0.38709 0.38909 Eigenvalues --- 0.39240 0.39516 0.41489 0.41553 0.41704 Eigenvalues --- 0.41806 0.42063 0.42913 0.44664 0.48405 Eigenvalues --- 0.48878 0.49180 0.50738 0.51107 0.51279 Eigenvalues --- 0.51402 0.51429 0.51503 0.52603 0.53565 Eigenvalues --- 0.55526 0.56710 0.58366 0.60781 0.61205 Eigenvalues --- 0.62636 0.64016 0.65851 0.72744 0.77088 Eigenvalues --- 0.79277 0.92264 0.93173 0.93650 0.94292 Eigenvalues --- 0.95285 0.96278 0.96773 0.99335 0.99580 Eigenvalues --- 1.01520 14.122111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.35852 -0.21230 -0.26983 0.10965 -0.01424 DIIS coeff's: -0.10953 0.17147 -0.21331 0.10538 0.30521 DIIS coeff's: -0.65554 0.29355 0.04266 -0.01190 -0.00237 DIIS coeff's: 0.06957 -0.01034 0.06283 0.01355 -0.05538 DIIS coeff's: -0.03018 0.08788 -0.04381 0.00847 Cosine: 0.095 > 0.000 Length: 11.288 GDIIS step was calculated using 24 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.02517727 RMS(Int)= 0.00048765 Iteration 2 RMS(Cart)= 0.00042105 RMS(Int)= 0.00038966 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00038966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85390 0.00011 0.00101 -0.00010 0.00092 2.85482 R2 2.07170 -0.00028 -0.00070 0.00014 -0.00057 2.07113 R3 2.06548 0.00004 0.00033 -0.00045 -0.00012 2.06537 R4 2.06772 -0.00001 -0.00071 0.00032 -0.00039 2.06733 R5 2.54935 0.00011 -0.00005 0.00025 0.00022 2.54957 R6 2.74902 -0.00020 0.00034 -0.00043 -0.00007 2.74895 R7 2.04450 -0.00018 0.00034 -0.00049 -0.00015 2.04435 R8 2.61568 0.00024 -0.00006 0.00055 0.00050 2.61618 R9 2.04966 -0.00018 0.00043 -0.00056 -0.00013 2.04953 R10 2.86782 0.00010 0.00056 -0.00035 0.00021 2.86802 R11 2.68562 0.00006 0.00013 0.00014 0.00027 2.68590 R12 2.08117 0.00003 -0.00000 0.00014 0.00013 2.08130 R13 2.07603 -0.00002 -0.00000 -0.00016 -0.00016 2.07587 R14 2.87920 -0.00035 -0.00044 -0.00080 -0.00123 2.87796 R15 2.73393 -0.00001 0.00153 -0.00004 0.00148 2.73542 R16 2.07277 -0.00005 -0.00008 -0.00006 -0.00014 2.07264 R17 2.06360 0.00022 0.00026 0.00023 0.00049 2.06410 R18 2.66840 0.00016 0.00089 -0.00020 0.00067 2.66907 R19 2.30392 0.00006 -0.00043 0.00024 -0.00019 2.30373 R20 2.61196 -0.00056 0.00000 -0.00088 -0.00091 2.61106 R21 2.65879 -0.00088 0.00101 -0.00221 -0.00121 2.65758 R22 2.30735 0.00081 -0.00021 0.00069 0.00047 2.30782 R23 2.90015 -0.00085 -0.00006 -0.00011 -0.00024 2.89991 R24 2.70534 -0.00033 -0.00014 -0.00087 -0.00106 2.70429 R25 2.08108 0.00003 -0.00004 0.00008 0.00005 2.08113 R26 2.92061 -0.00015 0.00051 -0.00082 0.00068 2.92129 R27 2.72430 -0.00039 -0.00112 0.00014 -0.00053 2.72378 R28 2.07304 0.00004 -0.00019 0.00006 -0.00012 2.07292 R29 2.90392 -0.00041 0.00215 -0.00197 0.00023 2.90415 R30 2.90597 0.00212 0.00105 -0.00053 0.00058 2.90656 R31 2.75954 -0.00019 0.00039 -0.00017 0.00021 2.75975 R32 2.06435 0.00005 0.00042 0.00014 0.00056 2.06491 R33 2.89001 -0.00004 0.00025 0.00092 0.00115 2.89117 R34 2.67862 -0.00013 0.00147 -0.00003 0.00144 2.68006 R35 2.08224 0.00004 -0.00028 -0.00011 -0.00038 2.08186 R36 2.89395 0.00011 0.00262 0.00088 0.00364 2.89759 R37 2.68429 -0.00050 0.00053 -0.00064 -0.00011 2.68418 R38 2.07616 0.00011 -0.00015 0.00013 -0.00002 2.07613 R39 2.68327 0.00010 -0.00116 0.00019 -0.00097 2.68231 R40 2.09029 -0.00012 -0.00019 -0.00023 -0.00042 2.08987 R41 2.92179 -0.00008 0.00171 -0.00066 0.00014 2.92193 R42 2.66405 0.00078 0.00038 0.00136 0.00174 2.66579 R43 2.06414 -0.00035 -0.00017 -0.00069 -0.00086 2.06328 R44 2.77172 0.00036 -0.00043 0.00130 0.00087 2.77258 R45 2.67541 -0.00071 -0.00039 -0.00158 -0.00268 2.67273 R46 2.07109 0.00002 0.00033 -0.00047 -0.00014 2.07095 R47 2.65791 0.00075 0.00003 0.00211 0.00215 2.66006 R48 2.66543 0.00177 0.00247 -0.00099 0.00148 2.66692 R49 2.08074 0.00002 -0.00000 -0.00014 -0.00015 2.08059 R50 2.58850 -0.00089 0.00225 -0.00011 0.00214 2.59064 R51 2.33362 -0.00080 -0.00140 -0.00080 -0.00220 2.33142 R52 1.91709 -0.00016 0.00016 -0.00025 -0.00009 1.91700 R53 1.91651 -0.00043 0.00015 -0.00012 0.00002 1.91653 R54 1.83069 0.00001 0.00012 -0.00004 0.00007 1.83076 R55 1.83632 0.00012 -0.00036 0.00017 -0.00019 1.83613 R56 1.83247 0.00001 -0.00003 0.00004 0.00000 1.83248 R57 1.83479 0.00020 -0.00014 0.00068 0.00054 1.83533 R58 1.82972 0.00006 0.00002 0.00012 0.00013 1.82986 R59 2.98205 -0.00056 0.00375 -0.00163 0.00212 2.98417 R60 1.88816 -0.00100 -0.00089 0.00014 -0.00075 1.88742 R61 3.03897 -0.00035 0.00091 -0.00115 -0.00024 3.03872 R62 1.83771 -0.00001 0.00069 0.00008 0.00077 1.83848 R63 2.79836 -0.00027 -0.00011 -0.00036 -0.00047 2.79789 R64 2.78881 -0.00001 0.00013 -0.00023 -0.00010 2.78872 R65 3.01417 -0.00017 0.00307 -0.00035 0.00272 3.01689 R66 3.06940 0.00216 0.00011 0.00102 0.00112 3.07052 R67 3.13768 0.00020 -0.00192 0.00156 -0.00036 3.13732 R68 3.04185 0.00088 0.00601 0.00093 0.00694 3.04879 A1 1.87340 -0.00008 0.00269 0.00014 0.00283 1.87623 A2 1.90050 0.00002 -0.00062 -0.00066 -0.00128 1.89922 A3 1.97603 0.00006 -0.00110 0.00050 -0.00060 1.97543 A4 1.89217 0.00025 0.00037 -0.00037 0.00002 1.89219 A5 1.90850 -0.00020 -0.00217 0.00073 -0.00145 1.90706 A6 1.91129 -0.00004 0.00090 -0.00037 0.00053 1.91181 A7 2.09497 -0.00017 -0.00041 -0.00027 -0.00066 2.09431 A8 2.12110 0.00003 0.00044 -0.00028 0.00016 2.12125 A9 2.06702 0.00014 -0.00004 0.00058 0.00053 2.06755 A10 2.16319 -0.00001 0.00105 -0.00016 0.00090 2.16409 A11 2.12679 -0.00019 -0.00128 -0.00095 -0.00224 2.12455 A12 1.99317 0.00020 0.00024 0.00110 0.00133 1.99450 A13 1.88567 0.00001 0.00043 -0.00027 0.00016 1.88584 A14 1.89590 0.00004 -0.00015 0.00082 0.00067 1.89657 A15 1.88262 0.00002 0.00023 -0.00028 -0.00005 1.88256 A16 1.94837 -0.00002 -0.00022 -0.00030 -0.00050 1.94787 A17 1.95585 -0.00003 -0.00016 0.00007 -0.00008 1.95577 A18 1.89350 -0.00002 -0.00016 -0.00002 -0.00016 1.89334 A19 1.86652 0.00011 0.00072 -0.00066 0.00007 1.86659 A20 1.91926 -0.00007 0.00043 -0.00172 -0.00127 1.91799 A21 1.94300 -0.00001 -0.00060 0.00224 0.00164 1.94464 A22 1.90231 -0.00002 -0.00029 -0.00036 -0.00063 1.90168 A23 1.90800 -0.00003 0.00033 0.00042 0.00074 1.90874 A24 1.92349 0.00002 -0.00058 0.00002 -0.00056 1.92293 A25 1.96218 -0.00003 -0.00043 0.00017 -0.00029 1.96189 A26 2.21766 0.00007 0.00039 0.00018 0.00059 2.21825 A27 2.10334 -0.00004 0.00004 -0.00035 -0.00030 2.10304 A28 1.99039 0.00024 -0.00040 0.00102 0.00063 1.99101 A29 2.13271 -0.00040 0.00057 -0.00081 -0.00013 2.13259 A30 2.15983 0.00016 -0.00023 -0.00033 -0.00045 2.15938 A31 1.97040 -0.00013 0.00081 0.00019 0.00093 1.97133 A32 1.88024 -0.00025 -0.00028 -0.00110 -0.00140 1.87884 A33 1.89247 0.00021 0.00019 0.00084 0.00106 1.89353 A34 1.88807 0.00052 -0.00140 0.00001 -0.00130 1.88678 A35 1.91222 -0.00022 0.00015 0.00018 0.00034 1.91255 A36 1.92010 -0.00014 0.00054 -0.00017 0.00034 1.92044 A37 2.00209 -0.00023 -0.00033 -0.00127 -0.00257 1.99952 A38 1.93506 -0.00028 -0.00080 0.00043 -0.00138 1.93368 A39 1.88362 0.00031 0.00064 0.00002 0.00131 1.88493 A40 1.84407 0.00035 0.00142 0.00005 0.00403 1.84810 A41 1.92037 -0.00009 -0.00163 0.00211 -0.00000 1.92037 A42 1.87501 -0.00005 0.00072 -0.00135 -0.00138 1.87363 A43 1.90473 -0.00022 0.00152 -0.00159 0.00017 1.90490 A44 1.90958 -0.00069 -0.00057 0.00124 0.00064 1.91021 A45 1.92140 -0.00028 -0.00086 -0.00051 -0.00141 1.91999 A46 1.97589 0.00086 0.00072 -0.00043 0.00011 1.97600 A47 1.88102 0.00024 -0.00063 0.00047 -0.00020 1.88082 A48 1.87062 0.00009 -0.00028 0.00084 0.00061 1.87123 A49 1.91383 0.00019 -0.00005 0.00068 0.00078 1.91460 A50 1.90266 -0.00033 -0.00140 0.00064 -0.00083 1.90184 A51 1.89517 0.00015 0.00015 -0.00039 -0.00023 1.89493 A52 1.92772 0.00012 0.00033 0.00066 0.00096 1.92867 A53 1.88599 -0.00019 0.00130 -0.00132 -0.00008 1.88591 A54 1.93811 0.00007 -0.00033 -0.00029 -0.00059 1.93753 A55 1.77517 -0.00044 0.00174 -0.00018 0.00467 1.77984 A56 1.93990 0.00011 0.00155 -0.00021 0.00082 1.94071 A57 1.96944 0.00019 -0.00166 0.00053 -0.00209 1.96735 A58 1.87202 0.00035 0.00348 0.00182 0.00462 1.87665 A59 1.95772 -0.00011 -0.00449 -0.00112 -0.00669 1.95103 A60 1.94127 -0.00011 -0.00051 -0.00073 -0.00070 1.94057 A61 1.95261 0.00012 0.00046 -0.00110 -0.00053 1.95208 A62 1.95924 0.00031 -0.00341 0.00053 -0.00294 1.95629 A63 1.89928 -0.00000 -0.00144 0.00031 -0.00112 1.89817 A64 1.86323 -0.00070 0.00393 0.00094 0.00479 1.86802 A65 1.86605 0.00028 0.00021 0.00048 0.00070 1.86675 A66 1.92110 -0.00001 0.00037 -0.00118 -0.00069 1.92042 A67 1.75218 -0.00000 0.00152 0.00060 0.00363 1.75581 A68 1.96975 -0.00005 -0.00161 0.00051 -0.00177 1.96798 A69 1.89366 -0.00004 0.00044 -0.00037 -0.00011 1.89355 A70 1.97505 0.00003 -0.00260 -0.00013 -0.00340 1.97166 A71 1.90751 0.00008 0.00361 0.00010 0.00354 1.91105 A72 1.95429 -0.00001 -0.00093 -0.00059 -0.00122 1.95307 A73 2.03613 0.00024 0.00087 0.00038 0.00079 2.03692 A74 1.86247 0.00010 0.00078 0.00093 0.00252 1.86498 A75 1.87678 -0.00019 -0.00266 0.00003 -0.00260 1.87417 A76 1.91741 -0.00039 0.00024 -0.00015 -0.00034 1.91706 A77 1.84303 -0.00002 0.00001 -0.00088 -0.00078 1.84225 A78 1.92733 0.00027 0.00069 -0.00038 0.00030 1.92763 A79 1.92803 -0.00039 0.00079 -0.00002 0.00106 1.92909 A80 1.88462 0.00471 0.00222 0.00043 0.00252 1.88714 A81 1.94272 -0.00053 0.00173 0.00071 0.00248 1.94520 A82 1.86762 -0.00264 -0.00386 -0.00213 -0.00608 1.86154 A83 1.92451 0.00013 -0.00070 0.00113 0.00043 1.92494 A84 1.91437 -0.00128 -0.00057 -0.00025 -0.00075 1.91362 A85 2.02589 0.00018 -0.00252 0.00121 -0.00100 2.02488 A86 2.14172 -0.00023 0.00003 -0.00083 -0.00049 2.14122 A87 2.11555 0.00005 0.00154 -0.00041 0.00143 2.11698 A88 2.25325 0.00001 0.00083 -0.00049 0.00027 2.25351 A89 2.02809 -0.00002 -0.00028 0.00041 0.00016 2.02825 A90 2.00166 0.00001 -0.00051 0.00011 -0.00036 2.00129 A91 2.14889 0.00006 0.00152 -0.00357 -0.00189 2.14700 A92 2.03630 0.00021 -0.00098 0.00050 -0.00036 2.03594 A93 2.03561 -0.00007 -0.00164 0.00211 0.00066 2.03627 A94 2.10168 -0.00005 -0.00041 -0.00032 -0.00088 2.10080 A95 2.07730 -0.00046 -0.00309 -0.00003 -0.00322 2.07408 A96 2.09555 0.00049 0.00344 0.00060 0.00389 2.09944 A97 1.87868 -0.00008 -0.00007 -0.00023 -0.00030 1.87838 A98 1.85581 -0.00027 0.00239 -0.00116 0.00124 1.85704 A99 1.88536 -0.00012 -0.00157 -0.00054 -0.00212 1.88324 A100 1.88022 0.00031 -0.00184 0.00175 -0.00009 1.88013 A101 1.87960 -0.00013 0.00030 -0.00088 -0.00057 1.87903 A102 1.96342 -0.00038 -0.00110 0.00181 0.00071 1.96413 A103 1.90508 0.00035 0.00163 0.00144 0.00307 1.90815 A104 1.98652 0.00011 0.00045 -0.00003 0.00053 1.98705 A105 1.92137 -0.00012 -0.00196 0.00029 0.00201 1.92338 A106 2.07822 0.00026 0.00055 0.00187 0.00242 2.08065 A107 2.07155 -0.00532 0.00324 -0.00029 0.00295 2.07450 A108 2.23413 0.00491 -0.00919 -0.00147 -0.01065 2.22348 A109 2.06706 0.00071 -0.00155 0.00007 -0.00152 2.06554 A110 1.74787 0.00004 0.00325 0.00043 0.00365 1.75152 A111 1.84987 -0.00140 -0.00684 -0.00147 -0.00825 1.84162 A112 2.07308 -0.00048 -0.00004 -0.00057 -0.00057 2.07251 A113 1.95106 0.00079 0.00234 0.00222 0.00463 1.95569 A114 1.73214 0.00006 0.00261 -0.00115 0.00151 1.73365 A115 2.00880 0.00044 0.00079 0.00098 0.00173 2.01053 A116 1.86019 -0.00101 -0.00153 0.00015 -0.00134 1.85885 A117 1.72451 -0.00175 -0.00095 -0.00166 -0.00255 1.72196 A118 2.00557 -0.00130 0.00342 -0.00094 0.00246 2.00803 A119 2.09289 -0.00103 -0.00204 0.00166 -0.00039 2.09249 A120 1.72955 0.00504 -0.00051 -0.00047 -0.00092 1.72863 D1 1.83423 -0.00004 0.00534 -0.01852 -0.01312 1.82111 D2 -1.31531 -0.00062 0.00231 -0.02209 -0.01980 -1.33511 D3 -2.40402 0.00022 0.00698 -0.01923 -0.01223 -2.41625 D4 0.72962 -0.00035 0.00395 -0.02281 -0.01891 0.71071 D5 -0.27361 0.00023 0.00693 -0.01984 -0.01288 -0.28649 D6 2.86003 -0.00035 0.00390 -0.02342 -0.01956 2.84047 D7 -0.02683 -0.00001 0.00013 -0.00151 -0.00137 -0.02821 D8 3.12393 0.00002 -0.00086 0.00032 -0.00050 3.12343 D9 3.13034 -0.00006 -0.00001 -0.00337 -0.00339 3.12695 D10 -0.00208 -0.00003 -0.00099 -0.00153 -0.00252 -0.00460 D11 0.00700 -0.00007 -0.00224 0.00200 -0.00028 0.00671 D12 -3.13339 -0.00006 0.00251 -0.00284 -0.00035 -3.13374 D13 3.13349 -0.00003 -0.00210 0.00378 0.00167 3.13516 D14 -0.00690 -0.00002 0.00266 -0.00105 0.00161 -0.00529 D15 0.04330 0.00013 0.00052 0.00126 0.00177 0.04507 D16 3.04396 0.00003 -0.00305 0.00330 0.00041 3.04437 D17 -3.10683 0.00010 0.00146 -0.00045 0.00094 -3.10589 D18 -0.10617 0.00000 -0.00211 0.00158 -0.00042 -0.10659 D19 -3.02259 0.00021 -0.00264 -0.00517 -0.00778 -3.03037 D20 1.17705 -0.00019 -0.00119 -0.00457 -0.00580 1.17125 D21 -0.90043 -0.00000 -0.00178 -0.00422 -0.00600 -0.90643 D22 1.14419 0.00020 -0.00257 -0.00513 -0.00767 1.13652 D23 -0.93936 -0.00019 -0.00112 -0.00453 -0.00569 -0.94505 D24 -3.01684 -0.00001 -0.00171 -0.00419 -0.00589 -3.02273 D25 -0.90490 0.00019 -0.00245 -0.00540 -0.00782 -0.91272 D26 -2.98845 -0.00021 -0.00100 -0.00480 -0.00584 -2.99428 D27 1.21726 -0.00002 -0.00159 -0.00445 -0.00603 1.21122 D28 3.09834 -0.00008 -0.00337 -0.01080 -0.01417 3.08417 D29 -1.10132 -0.00003 -0.00341 -0.01014 -0.01354 -1.11486 D30 1.02672 -0.00009 -0.00382 -0.01033 -0.01416 1.01255 D31 -2.95396 0.00002 -0.00125 -0.00688 -0.00726 -2.96122 D32 1.24242 -0.00005 -0.00238 -0.00638 -0.00969 1.23273 D33 -0.80665 -0.00002 -0.00312 -0.00500 -0.00803 -0.81468 D34 -0.89083 0.00003 -0.00091 -0.00861 -0.00866 -0.89949 D35 -2.97763 -0.00005 -0.00204 -0.00811 -0.01110 -2.98873 D36 1.25648 -0.00002 -0.00278 -0.00673 -0.00943 1.24705 D37 1.24609 0.00000 -0.00174 -0.00826 -0.00914 1.23695 D38 -0.84072 -0.00008 -0.00287 -0.00776 -0.01157 -0.85229 D39 -2.88979 -0.00005 -0.00361 -0.00638 -0.00991 -2.89970 D40 3.08329 0.00001 0.01218 -0.00296 0.00921 3.09251 D41 1.00913 0.00003 0.01139 -0.00036 0.01103 1.02016 D42 -1.09430 0.00004 0.01207 -0.00042 0.01164 -1.08265 D43 -0.00496 0.00005 0.00443 -0.00269 0.00172 -0.00323 D44 -3.12415 0.00002 0.00167 -0.00425 -0.00256 -3.12671 D45 3.13552 0.00004 0.00002 0.00179 0.00178 3.13730 D46 0.01633 0.00002 -0.00274 0.00023 -0.00250 0.01383 D47 0.01982 0.00006 -0.00391 0.00252 -0.00137 0.01845 D48 3.13930 0.00009 -0.00118 0.00405 0.00286 -3.14103 D49 3.13821 0.00018 0.00408 -0.00315 0.00100 3.13921 D50 -0.02550 0.00021 0.00681 -0.00161 0.00523 -0.02027 D51 -0.03688 -0.00015 0.00113 -0.00156 -0.00041 -0.03728 D52 -3.03606 0.00003 0.00502 -0.00357 0.00156 -3.03450 D53 3.12834 -0.00026 -0.00705 0.00421 -0.00282 3.12551 D54 0.12915 -0.00008 -0.00316 0.00220 -0.00086 0.12829 D55 -3.07374 0.00008 -0.00270 0.00249 -0.00021 -3.07395 D56 1.09706 0.00002 -0.00220 0.00086 -0.00135 1.09571 D57 -1.01663 0.00005 -0.00108 0.00106 0.00000 -1.01662 D58 -0.99473 0.00003 -0.00350 0.00125 -0.00225 -0.99699 D59 -3.10712 -0.00003 -0.00300 -0.00038 -0.00339 -3.11051 D60 1.06239 -0.00000 -0.00187 -0.00018 -0.00204 1.06034 D61 1.09847 0.00005 -0.00361 0.00116 -0.00242 1.09605 D62 -1.01391 -0.00001 -0.00310 -0.00047 -0.00356 -1.01747 D63 -3.12760 0.00002 -0.00198 -0.00027 -0.00221 -3.12981 D64 -3.02071 -0.00027 0.00308 -0.00344 -0.00033 -3.02104 D65 1.12730 -0.00027 0.00308 -0.00303 0.00013 1.12743 D66 -0.96095 -0.00024 0.00344 -0.00316 0.00031 -0.96064 D67 -1.59345 0.00034 -0.02627 0.00088 -0.02527 -1.61873 D68 2.70189 0.00012 -0.03208 -0.00103 -0.03332 2.66858 D69 0.50725 0.00004 -0.03133 -0.00031 -0.03141 0.47584 D70 0.54336 0.00009 -0.02648 0.00067 -0.02571 0.51764 D71 -1.44448 -0.00013 -0.03229 -0.00124 -0.03376 -1.47824 D72 2.64406 -0.00021 -0.03154 -0.00052 -0.03185 2.61221 D73 2.56230 0.00017 -0.02575 0.00014 -0.02515 2.53714 D74 0.57446 -0.00004 -0.03156 -0.00177 -0.03320 0.54126 D75 -1.62019 -0.00013 -0.03081 -0.00105 -0.03129 -1.65148 D76 1.99628 -0.00032 0.02353 -0.00475 0.01858 2.01487 D77 -0.18286 -0.00009 0.02351 -0.00348 0.01993 -0.16293 D78 -2.23257 -0.00013 0.02422 -0.00529 0.01858 -2.21399 D79 -0.88053 -0.00024 0.00617 -0.00449 0.00160 -0.87894 D80 -2.97490 0.00036 0.00320 -0.00529 -0.00213 -2.97703 D81 1.17743 0.00017 0.00579 -0.00436 0.00144 1.17887 D82 -3.05120 -0.00071 0.00471 -0.00371 0.00092 -3.05028 D83 1.13763 -0.00011 0.00174 -0.00451 -0.00281 1.13482 D84 -0.99323 -0.00030 0.00433 -0.00358 0.00076 -0.99247 D85 1.18060 -0.00024 0.00583 -0.00517 0.00062 1.18123 D86 -0.91376 0.00036 0.00286 -0.00597 -0.00311 -0.91687 D87 -3.04462 0.00017 0.00545 -0.00504 0.00046 -3.04415 D88 0.94441 -0.00019 -0.00691 0.00407 -0.00280 0.94162 D89 2.98126 -0.00083 -0.00987 0.00175 -0.00805 2.97321 D90 -1.19974 0.00030 -0.00801 0.00214 -0.00584 -1.20557 D91 3.07560 -0.00065 -0.00595 0.00421 -0.00178 3.07382 D92 -1.17074 -0.00130 -0.00891 0.00189 -0.00703 -1.17778 D93 0.93145 -0.00017 -0.00705 0.00229 -0.00482 0.92663 D94 -1.14190 0.00013 -0.00636 0.00531 -0.00109 -1.14299 D95 0.89495 -0.00052 -0.00932 0.00299 -0.00634 0.88860 D96 2.99713 0.00061 -0.00746 0.00338 -0.00412 2.99301 D97 -2.60479 0.00128 0.02608 -0.00142 0.02472 -2.58007 D98 0.92207 0.00070 0.02813 0.00091 0.02924 0.95131 D99 1.54992 0.00148 0.02413 0.00002 0.02397 1.57389 D100 -1.20640 0.00090 0.02618 0.00235 0.02848 -1.17792 D101 -0.52179 0.00062 0.02470 -0.00086 0.02375 -0.49804 D102 3.00507 0.00004 0.02674 0.00147 0.02826 3.03334 D103 0.92104 0.00031 -0.00110 0.00247 0.00146 0.92250 D104 3.07074 0.00029 -0.00241 0.00308 0.00071 3.07145 D105 -1.15668 0.00007 0.00025 0.00242 0.00268 -1.15400 D106 3.01822 0.00010 -0.00264 0.00412 0.00154 3.01976 D107 -1.11526 0.00008 -0.00395 0.00472 0.00079 -1.11447 D108 0.94050 -0.00014 -0.00128 0.00406 0.00276 0.94327 D109 -1.14179 0.00013 -0.00201 0.00332 0.00135 -1.14044 D110 1.00791 0.00012 -0.00332 0.00393 0.00060 1.00851 D111 3.06368 -0.00011 -0.00066 0.00327 0.00257 3.06625 D112 3.01599 -0.00004 0.03269 -0.00295 0.02980 3.04579 D113 0.91211 -0.00014 0.03343 -0.00461 0.02877 0.94089 D114 -1.17995 -0.00002 0.03183 -0.00320 0.02862 -1.15132 D115 -0.66233 -0.00000 0.01983 0.00186 0.02141 -0.64092 D116 -2.76981 -0.00000 0.02277 0.00142 0.02407 -2.74574 D117 1.33702 0.00007 0.02475 0.00211 0.02696 1.36398 D118 1.37547 0.00005 0.02415 0.00225 0.02628 1.40175 D119 -0.73202 0.00005 0.02708 0.00181 0.02894 -0.70307 D120 -2.90836 0.00013 0.02906 0.00250 0.03183 -2.87653 D121 -2.77125 0.00009 0.02291 0.00188 0.02434 -2.74691 D122 1.40446 0.00008 0.02585 0.00144 0.02700 1.43146 D123 -0.77189 0.00016 0.02783 0.00213 0.02989 -0.74200 D124 -1.15739 -0.00020 -0.02927 -0.00820 -0.03615 -1.19354 D125 -3.08367 0.00009 -0.03428 -0.00885 -0.04449 -3.12816 D126 1.05284 0.00006 -0.03064 -0.00822 -0.03882 1.01402 D127 -0.87343 -0.00016 -0.06882 0.01759 -0.05114 -0.92457 D128 -3.01901 -0.00002 -0.06979 0.01799 -0.05190 -3.07091 D129 1.24497 0.00004 -0.07255 0.01751 -0.05502 1.18995 D130 2.73404 -0.00006 -0.00512 -0.00299 -0.00790 2.72615 D131 0.58370 0.00020 -0.00668 -0.00380 -0.01000 0.57370 D132 -1.48435 -0.00007 -0.00659 -0.00386 -0.01033 -1.49467 D133 -1.44547 -0.00011 -0.00736 -0.00209 -0.00938 -1.45485 D134 2.68738 0.00015 -0.00892 -0.00289 -0.01149 2.67589 D135 0.61933 -0.00012 -0.00883 -0.00296 -0.01181 0.60751 D136 0.74521 -0.00004 -0.00769 -0.00289 -0.01074 0.73447 D137 -1.40513 0.00022 -0.00925 -0.00369 -0.01284 -1.41798 D138 2.81000 -0.00005 -0.00916 -0.00375 -0.01317 2.79683 D139 -2.67667 0.00001 -0.00073 -0.00273 -0.00293 -2.67960 D140 1.63153 0.00003 0.00006 -0.00373 -0.00420 1.62733 D141 -0.53379 -0.00009 -0.00203 -0.00329 -0.00533 -0.53913 D142 2.32739 -0.00016 -0.00645 -0.00260 -0.00922 2.31818 D143 -0.95463 -0.00030 -0.01013 -0.00064 -0.01097 -0.96560 D144 -1.83408 -0.00016 -0.00459 -0.00120 -0.00555 -1.83963 D145 1.16709 -0.00030 -0.00827 0.00075 -0.00730 1.15978 D146 0.24436 -0.00005 -0.00355 -0.00223 -0.00581 0.23855 D147 -3.03766 -0.00019 -0.00724 -0.00027 -0.00757 -3.04523 D148 -0.25555 -0.00008 -0.01079 0.00447 -0.00673 -0.26228 D149 -2.47809 -0.00020 -0.01255 0.00346 -0.00921 -2.48730 D150 1.77914 -0.00011 -0.01302 0.00484 -0.00823 1.77091 D151 -1.11227 0.00067 0.00215 -0.00053 0.00150 -1.11077 D152 3.12356 -0.00323 0.00134 0.00020 0.00143 3.12498 D153 1.04246 -0.00019 0.00457 0.00114 0.00569 1.04815 D154 2.89615 0.00095 -0.00910 0.00562 -0.00356 2.89259 D155 -1.31135 0.00156 -0.00903 0.00467 -0.00427 -1.31561 D156 0.77628 -0.00055 -0.01234 0.00464 -0.00770 0.76858 D157 -2.97243 -0.00013 -0.01908 -0.00271 -0.02181 -2.99424 D158 -0.21598 0.00051 -0.02130 -0.00536 -0.02653 -0.24251 D159 0.17698 0.00044 -0.01590 0.00081 -0.01522 0.16176 D160 2.93344 0.00108 -0.01812 -0.00184 -0.01994 2.91349 D161 -0.49640 0.00014 0.08223 -0.00260 0.07968 -0.41672 D162 -2.77882 0.00025 0.08062 -0.00226 0.07835 -2.70047 D163 1.71069 0.00052 0.07845 -0.00081 0.07759 1.78828 D164 0.29207 0.00105 -0.01870 0.04270 0.02400 0.31607 D165 -1.95352 0.00331 -0.02254 0.04310 0.02052 -1.93300 D166 2.54418 -0.00125 -0.02152 0.04413 0.02266 2.56684 D167 3.12496 0.00095 0.01510 0.00629 0.02145 -3.13677 D168 0.84637 0.00031 0.01451 0.00621 0.02070 0.86708 D169 -1.26945 -0.00048 0.00954 0.00458 0.01407 -1.25538 D170 1.63638 -0.00109 0.00379 -0.00003 0.00382 1.64020 D171 -0.61110 0.00015 0.00154 -0.00075 0.00076 -0.61033 D172 -2.86499 -0.00148 0.00245 -0.00193 0.00049 -2.86451 D173 -1.64688 -0.00121 -0.01225 0.00442 -0.00787 -1.65474 D174 0.62880 -0.00081 -0.01794 0.00497 -0.01286 0.61594 D175 2.83108 -0.00095 -0.01491 0.00469 -0.01030 2.82078 D176 2.66604 -0.00016 0.00005 -0.00814 -0.00813 2.65791 D177 -1.42233 -0.00164 -0.00098 -0.00722 -0.00820 -1.43053 D178 0.77241 0.00018 0.00180 -0.00783 -0.00599 0.76642 Item Value Threshold Converged? Maximum Force 0.005322 0.002500 NO RMS Force 0.000740 0.001667 YES Maximum Displacement 0.105190 0.010000 NO RMS Displacement 0.025249 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340205 3.652019 -0.178633 2 6 0 -7.645845 2.158079 0.502500 3 6 0 -7.196514 0.897646 0.674797 4 6 0 7.357565 -1.713305 -0.203471 5 6 0 -2.294866 -1.419587 0.066183 6 6 0 -6.964197 3.053506 -0.419270 7 6 0 -5.377712 1.152091 -0.903212 8 6 0 6.409374 -0.580086 -0.550086 9 6 0 -3.552821 -1.959861 0.733296 10 6 0 4.443407 1.443419 0.180091 11 6 0 6.886952 0.781028 -0.026460 12 6 0 -4.384576 -2.921065 -0.146482 13 6 0 5.834699 1.848966 -0.331399 14 6 0 -5.384642 -1.963896 -0.805890 15 6 0 -5.647112 -0.980559 0.358131 16 6 0 4.120579 0.021655 -0.309878 17 6 0 2.351721 2.754684 0.495054 18 7 0 -5.861808 2.437642 -1.052007 19 7 0 3.460480 2.436100 -0.245582 20 7 0 -6.116557 0.361156 -0.005276 21 8 0 6.898035 -2.887984 -0.858525 22 8 0 8.119841 1.106899 -0.647072 23 8 0 -5.127019 -3.833342 0.649809 24 8 0 6.287768 3.058810 0.256607 25 8 0 -6.553918 -2.616816 -1.249176 26 8 0 0.326090 0.455396 2.125553 27 8 0 2.733478 -2.981906 0.615824 28 8 0 -7.252020 4.211876 -0.667255 29 8 0 -4.405988 0.747138 -1.522251 30 8 0 2.209861 2.338645 1.647830 31 8 0 0.004300 0.743492 -0.466651 32 8 0 2.201851 -1.882400 -1.684685 33 8 0 5.145811 -0.871044 0.055430 34 8 0 -4.442840 -0.884897 1.093626 35 8 0 -1.525240 -0.752269 1.094619 36 8 0 2.950832 -0.414503 0.348259 37 8 0 0.766033 -1.534793 0.544949 38 15 0 -0.102252 -0.131038 0.723287 39 15 0 2.174985 -1.725231 -0.217600 40 1 0 0.492729 3.025594 -0.479602 41 1 0 0.984683 4.388853 0.546079 42 1 0 1.738988 4.166507 -1.057883 43 1 0 -8.502943 2.532558 1.046092 44 1 0 -7.672968 0.211886 1.366903 45 1 0 7.372174 -1.838493 0.890670 46 1 0 8.364193 -1.423493 -0.534262 47 1 0 -1.702812 -2.248409 -0.340606 48 1 0 -2.537653 -0.706346 -0.724641 49 1 0 6.301926 -0.537184 -1.645277 50 1 0 -3.254895 -2.462941 1.661428 51 1 0 4.436280 1.429141 1.272679 52 1 0 7.000379 0.715996 1.067424 53 1 0 -3.774258 -3.449800 -0.891441 54 1 0 5.792181 1.955063 -1.431387 55 1 0 -4.877934 -1.439587 -1.618579 56 1 0 -6.441169 -1.411757 0.978241 57 1 0 3.963254 -0.002785 -1.399309 58 1 0 -5.335637 3.015984 -1.698331 59 1 0 3.417654 2.637068 -1.238734 60 1 0 7.535748 -3.594098 -0.676062 61 1 0 8.342465 2.007675 -0.358769 62 1 0 -4.498511 -4.433993 1.079371 63 1 0 5.596771 3.728462 0.124920 64 1 0 -6.918153 -2.100875 -1.983191 65 1 0 0.971504 1.213102 2.042618 66 1 0 3.267872 -3.545210 0.029645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1702533 0.0347687 0.0303621 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5407.7689462089 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98088241 A.U. after 11 cycles Convg = 0.7955D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001929387 RMS 0.000384695 Step number 25 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.51D-01 RLast= 2.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00213 0.00266 0.00280 0.00366 0.00463 Eigenvalues --- 0.00521 0.00565 0.00747 0.01234 0.01329 Eigenvalues --- 0.01353 0.01383 0.01443 0.01551 0.01701 Eigenvalues --- 0.02017 0.02114 0.02413 0.02441 0.02576 Eigenvalues --- 0.02627 0.02665 0.02674 0.02708 0.02751 Eigenvalues --- 0.02809 0.02852 0.02877 0.02953 0.03139 Eigenvalues --- 0.03322 0.03497 0.03776 0.03833 0.04224 Eigenvalues --- 0.04302 0.04367 0.04532 0.04718 0.04766 Eigenvalues --- 0.04870 0.05101 0.05155 0.05292 0.05306 Eigenvalues --- 0.05355 0.05537 0.05551 0.05614 0.05657 Eigenvalues --- 0.05721 0.05797 0.05844 0.06017 0.06064 Eigenvalues --- 0.06077 0.06118 0.06701 0.07087 0.07162 Eigenvalues --- 0.07637 0.07644 0.07880 0.08190 0.08511 Eigenvalues --- 0.08639 0.09306 0.09756 0.10896 0.11300 Eigenvalues --- 0.11507 0.11772 0.12961 0.13048 0.13588 Eigenvalues --- 0.13700 0.13765 0.14024 0.14689 0.15247 Eigenvalues --- 0.15485 0.15810 0.15933 0.15981 0.15998 Eigenvalues --- 0.15999 0.16000 0.16005 0.16007 0.16015 Eigenvalues --- 0.16036 0.16080 0.16296 0.16327 0.16372 Eigenvalues --- 0.16946 0.17230 0.17416 0.18272 0.18703 Eigenvalues --- 0.18877 0.19238 0.19598 0.19846 0.20411 Eigenvalues --- 0.21087 0.21867 0.22062 0.22202 0.22354 Eigenvalues --- 0.22472 0.23166 0.23558 0.24037 0.24584 Eigenvalues --- 0.24726 0.24786 0.24933 0.25009 0.25332 Eigenvalues --- 0.25523 0.26093 0.26486 0.26729 0.27220 Eigenvalues --- 0.27433 0.27821 0.28106 0.28825 0.31431 Eigenvalues --- 0.33471 0.33711 0.33868 0.34051 0.34099 Eigenvalues --- 0.34134 0.34187 0.34210 0.34248 0.34265 Eigenvalues --- 0.34332 0.34537 0.34588 0.34640 0.34723 Eigenvalues --- 0.34869 0.36088 0.38230 0.38788 0.38861 Eigenvalues --- 0.39204 0.39579 0.41489 0.41573 0.41651 Eigenvalues --- 0.41791 0.42407 0.42801 0.44726 0.48405 Eigenvalues --- 0.48895 0.49325 0.50743 0.51112 0.51315 Eigenvalues --- 0.51405 0.51433 0.51502 0.52624 0.53868 Eigenvalues --- 0.55529 0.56607 0.58066 0.60794 0.61247 Eigenvalues --- 0.62640 0.64022 0.65812 0.72647 0.77460 Eigenvalues --- 0.80588 0.92173 0.93439 0.93516 0.94331 Eigenvalues --- 0.95871 0.96390 0.98165 0.99370 0.99585 Eigenvalues --- 1.01805 9.507141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.499 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.69633 0.64512 -0.06810 -0.46851 0.25044 DIIS coeff's: -0.06565 -0.14883 0.15920 Cosine: 0.641 > 0.500 Length: 1.047 GDIIS step was calculated using 8 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.05110540 RMS(Int)= 0.00035931 Iteration 2 RMS(Cart)= 0.00077415 RMS(Int)= 0.00003306 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85482 0.00006 -0.00064 -0.00072 -0.00136 2.85346 R2 2.07113 -0.00015 0.00043 -0.00029 0.00014 2.07127 R3 2.06537 0.00001 -0.00000 -0.00021 -0.00021 2.06515 R4 2.06733 0.00014 -0.00019 0.00008 -0.00011 2.06723 R5 2.54957 0.00007 -0.00009 0.00022 0.00013 2.54970 R6 2.74895 0.00000 -0.00020 -0.00044 -0.00064 2.74831 R7 2.04435 -0.00013 -0.00006 -0.00058 -0.00064 2.04371 R8 2.61618 0.00006 -0.00037 0.00026 -0.00012 2.61606 R9 2.04953 -0.00015 -0.00007 -0.00061 -0.00068 2.04885 R10 2.86802 0.00005 -0.00009 0.00017 0.00008 2.86810 R11 2.68590 0.00004 -0.00011 0.00029 0.00018 2.68607 R12 2.08130 -0.00001 -0.00007 0.00009 0.00002 2.08132 R13 2.07587 -0.00000 0.00009 -0.00011 -0.00001 2.07586 R14 2.87796 -0.00018 0.00093 -0.00049 0.00044 2.87841 R15 2.73542 -0.00064 0.00005 0.00005 0.00011 2.73552 R16 2.07264 -0.00002 0.00015 -0.00014 0.00001 2.07264 R17 2.06410 0.00022 -0.00051 0.00047 -0.00004 2.06405 R18 2.66907 0.00006 -0.00068 -0.00017 -0.00084 2.66823 R19 2.30373 0.00018 0.00004 0.00006 0.00010 2.30383 R20 2.61106 -0.00020 0.00008 -0.00114 -0.00106 2.61000 R21 2.65758 -0.00097 0.00018 -0.00233 -0.00216 2.65542 R22 2.30782 0.00054 -0.00009 0.00091 0.00082 2.30864 R23 2.89991 -0.00031 0.00074 -0.00049 0.00026 2.90017 R24 2.70429 -0.00004 0.00008 -0.00076 -0.00068 2.70361 R25 2.08113 0.00003 -0.00007 0.00005 -0.00002 2.08111 R26 2.92129 0.00000 -0.00173 -0.00170 -0.00342 2.91787 R27 2.72378 -0.00052 0.00120 -0.00026 0.00093 2.72471 R28 2.07292 -0.00002 -0.00050 -0.00008 -0.00058 2.07233 R29 2.90415 -0.00000 0.00202 -0.00138 0.00064 2.90479 R30 2.90656 0.00018 -0.00095 -0.00070 -0.00166 2.90490 R31 2.75975 -0.00046 0.00070 0.00008 0.00078 2.76053 R32 2.06491 -0.00023 -0.00025 0.00023 -0.00002 2.06490 R33 2.89117 -0.00054 -0.00088 0.00067 -0.00020 2.89097 R34 2.68006 -0.00058 -0.00017 -0.00001 -0.00018 2.67988 R35 2.08186 0.00015 0.00006 -0.00006 0.00000 2.08186 R36 2.89759 -0.00037 -0.00259 0.00081 -0.00178 2.89581 R37 2.68418 -0.00070 0.00186 -0.00041 0.00145 2.68563 R38 2.07613 0.00015 -0.00033 0.00015 -0.00018 2.07595 R39 2.68231 0.00015 -0.00075 0.00021 -0.00054 2.68177 R40 2.08987 -0.00002 0.00033 -0.00039 -0.00005 2.08982 R41 2.92193 -0.00053 0.00139 0.00016 0.00155 2.92347 R42 2.66579 0.00032 -0.00125 0.00154 0.00029 2.66608 R43 2.06328 0.00015 0.00042 -0.00051 -0.00008 2.06320 R44 2.77258 -0.00040 -0.00032 0.00085 0.00053 2.77311 R45 2.67273 -0.00064 0.00168 -0.00124 0.00044 2.67316 R46 2.07095 0.00021 -0.00037 -0.00025 -0.00062 2.07033 R47 2.66006 0.00037 -0.00041 0.00189 0.00147 2.66153 R48 2.66692 -0.00017 -0.00104 -0.00093 -0.00197 2.66495 R49 2.08059 0.00006 -0.00019 0.00004 -0.00015 2.08045 R50 2.59064 -0.00025 -0.00089 -0.00007 -0.00096 2.58968 R51 2.33142 0.00050 0.00093 -0.00056 0.00037 2.33179 R52 1.91700 -0.00014 -0.00005 -0.00048 -0.00053 1.91646 R53 1.91653 -0.00042 0.00042 -0.00042 -0.00000 1.91653 R54 1.83076 -0.00003 -0.00001 0.00006 0.00005 1.83082 R55 1.83613 0.00009 -0.00005 0.00020 0.00014 1.83627 R56 1.83248 -0.00005 -0.00009 0.00013 0.00004 1.83252 R57 1.83533 -0.00025 -0.00028 0.00056 0.00027 1.83560 R58 1.82986 0.00004 -0.00010 0.00018 0.00008 1.82994 R59 2.98417 -0.00062 -0.00329 -0.00199 -0.00528 2.97889 R60 1.88742 -0.00185 0.00191 -0.00013 0.00178 1.88919 R61 3.03872 -0.00040 -0.00098 -0.00167 -0.00265 3.03608 R62 1.83848 -0.00039 -0.00021 -0.00002 -0.00023 1.83824 R63 2.79789 -0.00008 0.00039 -0.00019 0.00021 2.79809 R64 2.78872 -0.00004 -0.00004 -0.00013 -0.00017 2.78854 R65 3.01689 -0.00122 -0.00028 -0.00065 -0.00092 3.01596 R66 3.07052 0.00017 -0.00052 0.00142 0.00090 3.07142 R67 3.13732 -0.00021 -0.00066 0.00115 0.00049 3.13781 R68 3.04879 -0.00182 0.00022 0.00039 0.00060 3.04939 A1 1.87623 -0.00033 0.00080 -0.00183 -0.00103 1.87520 A2 1.89922 0.00006 -0.00052 0.00100 0.00048 1.89970 A3 1.97543 0.00009 -0.00012 -0.00038 -0.00050 1.97493 A4 1.89219 0.00031 -0.00145 0.00054 -0.00091 1.89128 A5 1.90706 -0.00004 0.00099 0.00017 0.00117 1.90822 A6 1.91181 -0.00008 0.00023 0.00049 0.00072 1.91253 A7 2.09431 -0.00002 0.00017 -0.00041 -0.00024 2.09407 A8 2.12125 -0.00004 0.00013 -0.00010 0.00004 2.12129 A9 2.06755 0.00006 -0.00033 0.00053 0.00020 2.06775 A10 2.16409 -0.00041 -0.00007 -0.00027 -0.00034 2.16375 A11 2.12455 0.00019 0.00068 -0.00123 -0.00055 2.12401 A12 1.99450 0.00022 -0.00060 0.00150 0.00090 1.99540 A13 1.88584 -0.00009 -0.00012 0.00027 0.00015 1.88598 A14 1.89657 -0.00002 -0.00009 0.00075 0.00066 1.89723 A15 1.88256 0.00008 0.00024 -0.00016 0.00009 1.88265 A16 1.94787 0.00005 -0.00013 -0.00051 -0.00064 1.94723 A17 1.95577 -0.00001 0.00014 -0.00001 0.00013 1.95590 A18 1.89334 -0.00001 -0.00004 -0.00030 -0.00033 1.89301 A19 1.86659 0.00029 -0.00147 -0.00018 -0.00165 1.86494 A20 1.91799 0.00008 0.00022 -0.00145 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0.00036 -0.00858 -0.00822 -1.42620 D138 2.79683 -0.00003 0.00223 -0.01073 -0.00850 2.78833 D139 -2.67960 0.00010 -0.00009 -0.00495 -0.00505 -2.68465 D140 1.62733 -0.00005 0.00253 -0.00548 -0.00295 1.62438 D141 -0.53913 -0.00005 0.00126 -0.00656 -0.00530 -0.54442 D142 2.31818 0.00014 0.00564 -0.00081 0.00486 2.32303 D143 -0.96560 0.00009 0.01175 -0.00035 0.01142 -0.95418 D144 -1.83963 -0.00028 0.00648 -0.00171 0.00476 -1.83487 D145 1.15978 -0.00034 0.01260 -0.00126 0.01132 1.17111 D146 0.23855 0.00011 0.00380 0.00003 0.00383 0.24238 D147 -3.04523 0.00006 0.00992 0.00048 0.01040 -3.03483 D148 -0.26228 -0.00023 0.01557 0.01317 0.02871 -0.23357 D149 -2.48730 0.00059 0.01390 0.01577 0.02967 -2.45764 D150 1.77091 0.00019 0.01601 0.01423 0.03021 1.80112 D151 -1.11077 0.00008 -0.00191 -0.00075 -0.00267 -1.11345 D152 3.12498 0.00020 -0.00563 0.00027 -0.00536 3.11962 D153 1.04815 0.00009 -0.00555 0.00203 -0.00353 1.04462 D154 2.89259 0.00035 -0.00000 0.00792 0.00792 2.90051 D155 -1.31561 0.00022 0.00061 0.00599 0.00660 -1.30902 D156 0.76858 0.00031 0.00004 0.00464 0.00469 0.77327 D157 -2.99424 0.00052 0.01044 -0.00028 0.01022 -2.98402 D158 -0.24251 0.00059 0.00765 -0.00979 -0.00223 -0.24473 D159 0.16176 0.00051 0.00009 0.00636 0.00654 0.16830 D160 2.91349 0.00057 -0.00269 -0.00315 -0.00591 2.90759 D161 -0.41672 -0.00015 -0.00817 0.00155 -0.00662 -0.42334 D162 -2.70047 -0.00045 -0.00929 0.00008 -0.00922 -2.70969 D163 1.78828 -0.00076 -0.00909 0.00101 -0.00808 1.78020 D164 0.31607 0.00112 0.00221 0.05433 0.05654 0.37261 D165 -1.93300 0.00066 0.00444 0.05352 0.05796 -1.87505 D166 2.56684 0.00126 0.00273 0.05453 0.05727 2.62410 D167 -3.13677 0.00090 -0.00450 0.01210 0.00759 -3.12918 D168 0.86708 0.00034 -0.00438 0.01232 0.00795 0.87502 D169 -1.25538 -0.00041 -0.00294 0.00993 0.00699 -1.24839 D170 1.64020 0.00026 0.00379 0.00007 0.00385 1.64405 D171 -0.61033 -0.00011 0.00514 -0.00140 0.00375 -0.60658 D172 -2.86451 0.00052 0.00443 -0.00288 0.00154 -2.86296 D173 -1.65474 0.00097 0.00342 0.00535 0.00876 -1.64598 D174 0.61594 0.00022 0.00340 0.00262 0.00603 0.62196 D175 2.82078 0.00031 0.00463 0.00400 0.00863 2.82941 D176 2.65791 -0.00024 -0.00286 -0.00715 -0.01003 2.64788 D177 -1.43053 0.00006 -0.00383 -0.00721 -0.01105 -1.44158 D178 0.76642 -0.00041 -0.00551 -0.00658 -0.01206 0.75436 Item Value Threshold Converged? Maximum Force 0.001929 0.002500 YES RMS Force 0.000385 0.001667 YES Maximum Displacement 0.274251 0.010000 NO RMS Displacement 0.051060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300636 3.632613 -0.105317 2 6 0 -7.564341 2.225544 0.444761 3 6 0 -7.152009 0.954713 0.632999 4 6 0 7.326864 -1.711328 -0.248879 5 6 0 -2.311608 -1.434734 0.081751 6 6 0 -6.840322 3.096996 -0.467095 7 6 0 -5.301060 1.150056 -0.914097 8 6 0 6.376340 -0.574035 -0.575350 9 6 0 -3.568333 -1.971200 0.754762 10 6 0 4.418292 1.439976 0.197511 11 6 0 6.859062 0.781580 -0.041865 12 6 0 -4.408943 -2.928238 -0.117936 13 6 0 5.803660 1.852071 -0.325709 14 6 0 -5.378918 -1.958004 -0.800603 15 6 0 -5.645296 -0.965463 0.355781 16 6 0 4.089784 0.025996 -0.308198 17 6 0 2.326797 2.738731 0.548925 18 7 0 -5.744550 2.447920 -1.076712 19 7 0 3.430198 2.437432 -0.205870 20 7 0 -6.073133 0.386367 -0.022337 21 8 0 6.853623 -2.882155 -0.901268 22 8 0 8.086313 1.112777 -0.670556 23 8 0 -5.181207 -3.810573 0.685074 24 8 0 6.262176 3.057131 0.267186 25 8 0 -6.551100 -2.592864 -1.262538 26 8 0 0.327134 0.411204 2.142457 27 8 0 2.721752 -2.994838 0.592553 28 8 0 -7.088943 4.262779 -0.722878 29 8 0 -4.330579 0.713708 -1.514324 30 8 0 2.198267 2.307724 1.697967 31 8 0 -0.003428 0.734714 -0.440463 32 8 0 2.188675 -1.873518 -1.695653 33 8 0 5.118721 -0.870995 0.038718 34 8 0 -4.456942 -0.896063 1.119998 35 8 0 -1.534542 -0.774493 1.109237 36 8 0 2.926460 -0.422259 0.350962 37 8 0 0.748673 -1.561446 0.538928 38 15 0 -0.111259 -0.155051 0.738148 39 15 0 2.158567 -1.732961 -0.227037 40 1 0 0.470569 2.995651 -0.431871 41 1 0 0.921446 4.337909 0.638359 42 1 0 1.694823 4.182732 -0.964774 43 1 0 -8.421996 2.625460 0.968312 44 1 0 -7.660042 0.286741 1.319453 45 1 0 7.359079 -1.841924 0.844264 46 1 0 8.328896 -1.422835 -0.594424 47 1 0 -1.725976 -2.266093 -0.329144 48 1 0 -2.553189 -0.718382 -0.706595 49 1 0 6.258793 -0.519544 -1.668979 50 1 0 -3.265855 -2.471533 1.682543 51 1 0 4.423820 1.412161 1.289838 52 1 0 6.982851 0.705041 1.050151 53 1 0 -3.803792 -3.482499 -0.848274 54 1 0 5.748899 1.967557 -1.424183 55 1 0 -4.848294 -1.447546 -1.606762 56 1 0 -6.463622 -1.374919 0.958244 57 1 0 3.925341 0.014871 -1.396715 58 1 0 -5.191088 3.007464 -1.716313 59 1 0 3.375280 2.645173 -1.197031 60 1 0 7.498579 -3.587456 -0.742507 61 1 0 8.310116 2.012064 -0.378288 62 1 0 -4.571721 -4.427415 1.119128 63 1 0 5.556378 3.718263 0.176161 64 1 0 -6.894656 -2.071870 -2.002982 65 1 0 0.982480 1.161945 2.062793 66 1 0 3.301591 -3.521206 0.015509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1691566 0.0351924 0.0306887 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5418.9027261566 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98110523 A.U. after 11 cycles Convg = 0.7767D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002528079 RMS 0.000383593 Step number 26 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00254 0.00268 0.00397 0.00454 Eigenvalues --- 0.00523 0.00563 0.00759 0.01217 0.01325 Eigenvalues --- 0.01349 0.01379 0.01443 0.01542 0.01724 Eigenvalues --- 0.02009 0.02086 0.02221 0.02440 0.02532 Eigenvalues --- 0.02629 0.02664 0.02677 0.02690 0.02750 Eigenvalues --- 0.02808 0.02852 0.02874 0.02997 0.03129 Eigenvalues --- 0.03328 0.03457 0.03798 0.03885 0.04204 Eigenvalues --- 0.04308 0.04395 0.04544 0.04685 0.04766 Eigenvalues --- 0.04881 0.05149 0.05183 0.05290 0.05304 Eigenvalues --- 0.05339 0.05543 0.05550 0.05625 0.05693 Eigenvalues --- 0.05716 0.05799 0.05859 0.06010 0.06041 Eigenvalues --- 0.06067 0.06104 0.06686 0.07102 0.07263 Eigenvalues --- 0.07641 0.07796 0.07871 0.08157 0.08502 Eigenvalues --- 0.08618 0.09385 0.09733 0.10902 0.11320 Eigenvalues --- 0.11498 0.11787 0.12967 0.13095 0.13589 Eigenvalues --- 0.13714 0.13759 0.14036 0.14725 0.15322 Eigenvalues --- 0.15574 0.15818 0.15955 0.15980 0.15997 Eigenvalues --- 0.15999 0.16000 0.16005 0.16012 0.16014 Eigenvalues --- 0.16036 0.16142 0.16254 0.16345 0.16391 Eigenvalues --- 0.16993 0.17241 0.17529 0.18251 0.18719 Eigenvalues --- 0.18900 0.19171 0.19771 0.19936 0.20497 Eigenvalues --- 0.21281 0.21986 0.22051 0.22196 0.22345 Eigenvalues --- 0.22443 0.23250 0.23549 0.24143 0.24586 Eigenvalues --- 0.24650 0.24813 0.24951 0.25203 0.25341 Eigenvalues --- 0.25914 0.26101 0.26473 0.26563 0.27279 Eigenvalues --- 0.27546 0.27780 0.28099 0.28789 0.31244 Eigenvalues --- 0.33609 0.33753 0.33872 0.34054 0.34110 Eigenvalues --- 0.34134 0.34209 0.34227 0.34244 0.34255 Eigenvalues --- 0.34330 0.34538 0.34592 0.34649 0.34724 Eigenvalues --- 0.34843 0.36496 0.38374 0.38694 0.38862 Eigenvalues --- 0.39192 0.39519 0.41495 0.41592 0.41676 Eigenvalues --- 0.41849 0.42413 0.43222 0.44962 0.48415 Eigenvalues --- 0.49057 0.49279 0.50951 0.51112 0.51297 Eigenvalues --- 0.51402 0.51432 0.51503 0.52565 0.54168 Eigenvalues --- 0.55476 0.56859 0.58105 0.60822 0.61226 Eigenvalues --- 0.62833 0.64116 0.65812 0.72869 0.77429 Eigenvalues --- 0.80127 0.92237 0.93150 0.93539 0.94296 Eigenvalues --- 0.95961 0.96678 0.99307 0.99515 1.00762 Eigenvalues --- 1.02442 9.045111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.457 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.38866 0.02705 -0.41159 0.28789 -0.41940 DIIS coeff's: 0.24731 -0.11993 Cosine: 0.608 > 0.560 Length: 1.546 GDIIS step was calculated using 7 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.03880571 RMS(Int)= 0.00108386 Iteration 2 RMS(Cart)= 0.00114946 RMS(Int)= 0.00007941 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00007940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85346 0.00037 -0.00092 0.00003 -0.00089 2.85257 R2 2.07127 -0.00014 0.00042 -0.00002 0.00040 2.07167 R3 2.06515 -0.00000 -0.00038 -0.00033 -0.00071 2.06445 R4 2.06723 0.00021 -0.00018 0.00025 0.00007 2.06730 R5 2.54970 0.00006 0.00013 0.00010 0.00023 2.54994 R6 2.74831 0.00008 -0.00030 -0.00036 -0.00065 2.74766 R7 2.04371 0.00011 -0.00030 -0.00028 -0.00058 2.04313 R8 2.61606 0.00007 0.00007 -0.00001 0.00006 2.61612 R9 2.04885 0.00012 -0.00030 -0.00028 -0.00059 2.04827 R10 2.86810 0.00002 -0.00006 0.00027 0.00021 2.86831 R11 2.68607 0.00009 0.00025 0.00046 0.00071 2.68678 R12 2.08132 0.00000 0.00005 0.00004 0.00009 2.08141 R13 2.07586 -0.00003 -0.00010 -0.00011 -0.00021 2.07565 R14 2.87841 -0.00003 -0.00006 0.00041 0.00035 2.87875 R15 2.73552 -0.00052 0.00082 -0.00020 0.00062 2.73614 R16 2.07264 0.00003 -0.00009 0.00012 0.00003 2.07267 R17 2.06405 -0.00004 0.00011 -0.00051 -0.00040 2.06366 R18 2.66823 0.00035 -0.00019 -0.00007 -0.00026 2.66797 R19 2.30383 0.00022 -0.00002 0.00009 0.00007 2.30389 R20 2.61000 0.00009 -0.00071 -0.00075 -0.00146 2.60854 R21 2.65542 -0.00009 -0.00119 -0.00149 -0.00268 2.65274 R22 2.30864 0.00028 0.00044 0.00072 0.00116 2.30980 R23 2.90017 -0.00053 0.00039 -0.00049 -0.00010 2.90007 R24 2.70361 0.00002 -0.00059 -0.00017 -0.00076 2.70285 R25 2.08111 0.00003 -0.00011 -0.00001 -0.00011 2.08100 R26 2.91787 0.00025 -0.00168 -0.00014 -0.00183 2.91604 R27 2.72471 -0.00031 0.00048 0.00058 0.00103 2.72574 R28 2.07233 0.00007 -0.00043 -0.00021 -0.00064 2.07170 R29 2.90479 -0.00012 0.00128 -0.00083 0.00045 2.90524 R30 2.90490 0.00090 -0.00116 -0.00080 -0.00196 2.90293 R31 2.76053 -0.00027 0.00156 -0.00007 0.00148 2.76201 R32 2.06490 -0.00025 0.00005 -0.00026 -0.00021 2.06469 R33 2.89097 -0.00041 -0.00042 0.00040 -0.00001 2.89095 R34 2.67988 -0.00046 -0.00005 -0.00005 -0.00010 2.67977 R35 2.08186 0.00016 -0.00004 0.00015 0.00012 2.08198 R36 2.89581 0.00004 -0.00029 0.00106 0.00078 2.89659 R37 2.68563 -0.00115 0.00123 -0.00125 -0.00002 2.68561 R38 2.07595 0.00015 -0.00016 0.00011 -0.00005 2.07591 R39 2.68177 0.00015 -0.00187 -0.00013 -0.00200 2.67976 R40 2.08982 0.00004 0.00035 -0.00006 0.00029 2.09010 R41 2.92347 -0.00031 0.00109 -0.00012 0.00101 2.92448 R42 2.66608 0.00037 0.00042 0.00104 0.00146 2.66754 R43 2.06320 -0.00005 -0.00019 -0.00035 -0.00055 2.06265 R44 2.77311 0.00050 0.00025 0.00217 0.00242 2.77553 R45 2.67316 -0.00025 -0.00052 -0.00075 -0.00128 2.67189 R46 2.07033 0.00025 -0.00044 0.00011 -0.00033 2.07000 R47 2.66153 0.00036 0.00141 0.00160 0.00300 2.66454 R48 2.66495 0.00064 -0.00119 -0.00121 -0.00240 2.66254 R49 2.08045 0.00006 -0.00014 0.00010 -0.00004 2.08041 R50 2.58968 -0.00006 0.00127 0.00005 0.00132 2.59099 R51 2.33179 0.00043 -0.00043 -0.00006 -0.00049 2.33130 R52 1.91646 0.00011 -0.00023 -0.00024 -0.00047 1.91599 R53 1.91653 -0.00034 0.00050 -0.00041 0.00009 1.91662 R54 1.83082 -0.00006 0.00005 0.00003 0.00007 1.83089 R55 1.83627 0.00004 0.00000 0.00021 0.00021 1.83648 R56 1.83252 -0.00008 0.00002 -0.00002 -0.00000 1.83251 R57 1.83560 -0.00026 0.00050 0.00026 0.00076 1.83636 R58 1.82994 0.00003 0.00005 0.00016 0.00022 1.83016 R59 2.97889 0.00169 -0.00259 -0.00104 -0.00363 2.97526 R60 1.88919 -0.00221 0.00224 -0.00134 0.00089 1.89009 R61 3.03608 0.00049 -0.00137 -0.00161 -0.00298 3.03310 R62 1.83824 -0.00005 0.00029 0.00006 0.00035 1.83859 R63 2.79809 -0.00011 0.00021 -0.00015 0.00005 2.79814 R64 2.78854 0.00006 -0.00008 -0.00019 -0.00027 2.78828 R65 3.01596 -0.00112 0.00053 -0.00144 -0.00091 3.01505 R66 3.07142 0.00083 0.00176 0.00133 0.00308 3.07450 R67 3.13781 0.00027 0.00085 0.00104 0.00190 3.13971 R68 3.04939 -0.00153 0.00204 -0.00066 0.00138 3.05077 A1 1.87520 -0.00024 0.00013 -0.00137 -0.00124 1.87396 A2 1.89970 0.00002 -0.00043 0.00078 0.00035 1.90005 A3 1.97493 0.00001 -0.00086 -0.00099 -0.00185 1.97308 A4 1.89128 0.00036 -0.00059 0.00095 0.00036 1.89165 A5 1.90822 -0.00009 0.00096 -0.00017 0.00079 1.90901 A6 1.91253 -0.00005 0.00077 0.00084 0.00161 1.91415 A7 2.09407 0.00007 -0.00031 -0.00007 -0.00039 2.09368 A8 2.12129 -0.00008 0.00012 -0.00020 -0.00007 2.12122 A9 2.06775 0.00002 0.00019 0.00028 0.00047 2.06822 A10 2.16375 -0.00008 0.00019 0.00001 0.00019 2.16394 A11 2.12401 0.00015 -0.00100 -0.00010 -0.00110 2.12290 A12 1.99540 -0.00007 0.00081 0.00011 0.00092 1.99632 A13 1.88598 -0.00018 -0.00011 -0.00009 -0.00021 1.88577 A14 1.89723 -0.00003 0.00070 0.00008 0.00078 1.89801 A15 1.88265 0.00008 -0.00004 0.00057 0.00053 1.88318 A16 1.94723 0.00009 -0.00055 -0.00076 -0.00131 1.94592 A17 1.95590 0.00004 0.00024 0.00040 0.00064 1.95654 A18 1.89301 -0.00001 -0.00021 -0.00015 -0.00036 1.89265 A19 1.86494 0.00025 -0.00093 -0.00068 -0.00162 1.86332 A20 1.91676 0.00015 -0.00106 0.00051 -0.00055 1.91621 A21 1.94702 -0.00024 0.00169 0.00064 0.00233 1.94935 A22 1.90182 -0.00022 0.00007 -0.00122 -0.00116 1.90066 A23 1.90911 -0.00005 0.00045 -0.00028 0.00017 1.90929 A24 1.92285 0.00011 -0.00025 0.00093 0.00068 1.92353 A25 1.96232 -0.00009 0.00009 -0.00007 0.00001 1.96233 A26 2.21806 0.00001 0.00013 -0.00001 0.00011 2.21817 A27 2.10280 0.00008 -0.00022 0.00009 -0.00013 2.10267 A28 1.99215 -0.00006 0.00072 0.00079 0.00148 1.99363 A29 2.13278 -0.00038 0.00051 -0.00177 -0.00128 2.13149 A30 2.15814 0.00044 -0.00109 0.00096 -0.00014 2.15799 A31 1.97157 -0.00023 0.00033 -0.00026 0.00007 1.97164 A32 1.87828 0.00002 -0.00082 -0.00072 -0.00154 1.87674 A33 1.89392 0.00010 0.00043 0.00028 0.00071 1.89463 A34 1.88665 0.00031 0.00038 0.00052 0.00090 1.88755 A35 1.91247 -0.00005 -0.00031 0.00031 0.00000 1.91247 A36 1.92056 -0.00014 -0.00003 -0.00015 -0.00018 1.92038 A37 2.00176 -0.00006 0.00080 0.00041 0.00125 2.00301 A38 1.93669 -0.00011 0.00127 0.00339 0.00471 1.94140 A39 1.88276 0.00022 -0.00083 -0.00194 -0.00280 1.87996 A40 1.84401 0.00006 -0.00132 -0.00028 -0.00171 1.84229 A41 1.92362 -0.00021 0.00194 -0.00028 0.00167 1.92528 A42 1.87118 0.00011 -0.00201 -0.00136 -0.00333 1.86785 A43 1.90416 -0.00034 0.00109 -0.00086 0.00023 1.90439 A44 1.90982 -0.00027 -0.00252 0.00292 0.00042 1.91024 A45 1.92041 0.00009 -0.00048 0.00137 0.00089 1.92130 A46 1.97434 0.00066 0.00093 -0.00212 -0.00120 1.97314 A47 1.88235 -0.00003 0.00007 -0.00004 0.00002 1.88237 A48 1.87218 -0.00010 0.00094 -0.00123 -0.00032 1.87187 A49 1.91410 -0.00006 0.00031 0.00001 0.00031 1.91441 A50 1.90116 -0.00008 -0.00137 -0.00019 -0.00156 1.89960 A51 1.89499 0.00015 0.00006 0.00033 0.00039 1.89537 A52 1.92981 -0.00000 0.00042 0.00083 0.00124 1.93105 A53 1.88604 -0.00010 0.00055 -0.00130 -0.00074 1.88529 A54 1.93737 0.00010 0.00006 0.00031 0.00037 1.93774 A55 1.77619 -0.00025 -0.00080 0.00048 -0.00042 1.77577 A56 1.94045 0.00021 -0.00004 0.00006 0.00004 1.94048 A57 1.96988 -0.00005 0.00097 -0.00006 0.00095 1.97084 A58 1.87638 -0.00018 0.00090 -0.00029 0.00062 1.87700 A59 1.95192 0.00022 -0.00144 0.00008 -0.00131 1.95061 A60 1.94093 0.00003 0.00029 -0.00022 0.00005 1.94098 A61 1.95089 0.00042 0.00054 -0.00099 -0.00046 1.95044 A62 1.95696 0.00060 0.00075 0.00219 0.00294 1.95989 A63 1.89808 -0.00012 -0.00041 0.00091 0.00050 1.89858 A64 1.86897 -0.00126 -0.00203 -0.00145 -0.00348 1.86549 A65 1.86662 0.00010 0.00027 0.00038 0.00067 1.86729 A66 1.92017 0.00023 0.00084 -0.00117 -0.00031 1.91986 A67 1.75403 0.00014 -0.00020 0.00000 -0.00026 1.75377 A68 1.96802 -0.00023 -0.00053 -0.00080 -0.00130 1.96672 A69 1.89371 0.00003 0.00005 0.00026 0.00030 1.89400 A70 1.97185 0.00019 -0.00105 0.00031 -0.00072 1.97113 A71 1.91309 -0.00019 0.00227 0.00132 0.00360 1.91669 A72 1.95242 0.00006 -0.00039 -0.00094 -0.00133 1.95109 A73 2.03601 0.00003 -0.00019 0.00141 0.00123 2.03725 A74 1.86570 -0.00003 0.00104 0.00066 0.00164 1.86734 A75 1.87536 -0.00000 0.00009 -0.00087 -0.00077 1.87459 A76 1.91658 0.00005 -0.00089 0.00412 0.00328 1.91986 A77 1.84233 -0.00016 0.00006 -0.00376 -0.00372 1.83862 A78 1.92702 0.00011 -0.00014 -0.00193 -0.00206 1.92496 A79 1.92694 -0.00010 -0.00223 0.00059 -0.00166 1.92528 A80 1.89115 0.00112 0.00352 -0.00042 0.00310 1.89424 A81 1.94603 -0.00014 0.00147 0.00069 0.00215 1.94818 A82 1.85989 -0.00061 -0.00136 -0.00196 -0.00330 1.85659 A83 1.92434 -0.00012 -0.00084 -0.00066 -0.00150 1.92284 A84 1.91316 -0.00014 -0.00058 0.00168 0.00107 1.91423 A85 2.02494 -0.00054 -0.00027 -0.00150 -0.00178 2.02316 A86 2.14059 -0.00011 0.00049 -0.00024 0.00024 2.14083 A87 2.11761 0.00064 -0.00019 0.00179 0.00159 2.11919 A88 2.25278 0.00001 -0.00020 -0.00030 -0.00051 2.25227 A89 2.02884 -0.00007 0.00036 0.00002 0.00038 2.02922 A90 2.00147 0.00006 -0.00012 0.00030 0.00018 2.00165 A91 2.14439 0.00089 -0.00227 -0.00189 -0.00496 2.13943 A92 2.03349 0.00028 -0.00299 0.00112 -0.00271 2.03077 A93 2.03716 -0.00100 -0.00076 -0.00215 -0.00378 2.03338 A94 2.10075 0.00016 -0.00033 -0.00033 -0.00067 2.10009 A95 2.07537 -0.00002 -0.00011 -0.00150 -0.00159 2.07378 A96 2.09900 -0.00015 0.00083 0.00182 0.00266 2.10166 A97 1.87843 -0.00008 -0.00018 0.00003 -0.00015 1.87828 A98 1.85679 -0.00040 0.00052 0.00029 0.00081 1.85760 A99 1.88210 0.00030 -0.00152 0.00054 -0.00097 1.88113 A100 1.87973 0.00001 -0.00185 -0.00010 -0.00195 1.87778 A101 1.87866 -0.00005 -0.00048 -0.00043 -0.00091 1.87775 A102 1.96175 -0.00061 -0.00001 -0.00183 -0.00184 1.95991 A103 1.90851 0.00021 0.00073 0.00191 0.00264 1.91116 A104 1.98698 -0.00007 -0.00011 -0.00004 -0.00018 1.98680 A105 1.92229 0.00009 -0.00007 0.00038 0.00006 1.92236 A106 2.08370 -0.00024 0.00225 0.00249 0.00474 2.08844 A107 2.07127 -0.00144 -0.00186 -0.00163 -0.00349 2.06778 A108 2.21363 0.00253 -0.00931 -0.00017 -0.00948 2.20415 A109 2.06349 0.00057 -0.00103 -0.00153 -0.00257 2.06092 A110 1.75208 0.00031 -0.00040 0.00163 0.00123 1.75331 A111 1.84119 -0.00087 0.00001 -0.00168 -0.00167 1.83952 A112 2.07516 -0.00063 0.00239 -0.00022 0.00217 2.07733 A113 1.95600 0.00030 -0.00036 0.00192 0.00156 1.95757 A114 1.73251 0.00021 -0.00070 -0.00015 -0.00085 1.73165 A115 2.01058 0.00044 0.00030 0.00243 0.00274 2.01332 A116 1.86122 -0.00049 0.00325 0.00017 0.00343 1.86464 A117 1.71895 -0.00040 -0.00412 -0.00218 -0.00629 1.71265 A118 2.00546 -0.00047 -0.00261 -0.00202 -0.00464 2.00082 A119 2.09482 -0.00052 0.00352 0.00070 0.00421 2.09903 A120 1.72974 0.00152 -0.00034 0.00070 0.00038 1.73012 D1 1.78998 -0.00018 -0.03835 -0.03618 -0.07454 1.71544 D2 -1.36249 -0.00040 -0.03497 -0.03103 -0.06598 -1.42847 D3 -2.44876 0.00013 -0.03920 -0.03539 -0.07460 -2.52336 D4 0.68195 -0.00008 -0.03582 -0.03024 -0.06604 0.61592 D5 -0.31807 0.00009 -0.03910 -0.03442 -0.07354 -0.39161 D6 2.81264 -0.00013 -0.03572 -0.02926 -0.06497 2.74767 D7 -0.02889 0.00007 -0.00132 0.00166 0.00035 -0.02854 D8 3.12201 0.00005 -0.00133 -0.00027 -0.00159 3.12042 D9 3.12645 0.00003 -0.00130 0.00082 -0.00048 3.12597 D10 -0.00583 0.00001 -0.00131 -0.00112 -0.00242 -0.00826 D11 0.01011 -0.00012 0.00241 -0.00147 0.00094 0.01105 D12 -3.12791 -0.00020 0.00464 -0.00155 0.00309 -3.12482 D13 3.13837 -0.00008 0.00240 -0.00066 0.00174 3.14011 D14 0.00036 -0.00016 0.00462 -0.00074 0.00389 0.00424 D15 0.03908 0.00015 -0.00358 -0.00055 -0.00413 0.03495 D16 3.04491 -0.00002 -0.00003 -0.00050 -0.00053 3.04439 D17 -3.11121 0.00017 -0.00359 0.00125 -0.00233 -3.11353 D18 -0.10537 0.00000 -0.00003 0.00130 0.00128 -0.10409 D19 -3.04032 0.00013 -0.00954 -0.01498 -0.02452 -3.06484 D20 1.16168 -0.00012 -0.00967 -0.01499 -0.02466 1.13702 D21 -0.91604 -0.00001 -0.00941 -0.01456 -0.02397 -0.94002 D22 1.12687 0.00015 -0.00923 -0.01405 -0.02328 1.10359 D23 -0.95432 -0.00011 -0.00936 -0.01406 -0.02342 -0.97773 D24 -3.03205 0.00000 -0.00910 -0.01363 -0.02273 -3.05477 D25 -0.92238 0.00013 -0.00934 -0.01423 -0.02357 -0.94595 D26 -3.00356 -0.00013 -0.00947 -0.01424 -0.02371 -3.02726 D27 1.20190 -0.00002 -0.00921 -0.01381 -0.02302 1.17888 D28 3.07050 -0.00000 -0.01681 -0.01521 -0.03202 3.03848 D29 -1.12802 -0.00010 -0.01634 -0.01563 -0.03197 -1.15999 D30 0.99860 -0.00001 -0.01684 -0.01608 -0.03292 0.96569 D31 -2.95847 0.00002 -0.00106 0.00048 -0.00061 -2.95908 D32 1.23701 0.00007 -0.00086 -0.00197 -0.00279 1.23422 D33 -0.80783 -0.00013 0.00136 -0.00107 0.00028 -0.80755 D34 -0.89818 -0.00002 -0.00208 -0.00109 -0.00321 -0.90139 D35 -2.98589 0.00003 -0.00188 -0.00354 -0.00538 -2.99127 D36 1.25245 -0.00017 0.00034 -0.00264 -0.00231 1.25014 D37 1.23891 0.00006 -0.00199 0.00088 -0.00114 1.23777 D38 -0.84879 0.00012 -0.00179 -0.00157 -0.00332 -0.85211 D39 -2.89364 -0.00009 0.00043 -0.00067 -0.00025 -2.89389 D40 3.09389 0.00004 0.00284 -0.00051 0.00233 3.09621 D41 1.02384 -0.00016 0.00458 -0.00008 0.00449 1.02833 D42 -1.07918 -0.00013 0.00457 -0.00030 0.00426 -1.07492 D43 -0.00286 -0.00004 0.00134 0.00033 0.00167 -0.00120 D44 -3.12863 -0.00001 -0.00135 -0.00184 -0.00320 -3.13183 D45 3.13542 0.00003 -0.00072 0.00041 -0.00032 3.13510 D46 0.00965 0.00006 -0.00342 -0.00177 -0.00519 0.00447 D47 0.01204 0.00023 -0.00577 0.00068 -0.00510 0.00695 D48 3.13801 0.00020 -0.00311 0.00283 -0.00029 3.13772 D49 3.13758 -0.00001 -0.00016 -0.00132 -0.00146 3.13611 D50 -0.01964 -0.00004 0.00250 0.00083 0.00334 -0.01630 D51 -0.02840 -0.00028 0.00661 -0.00060 0.00601 -0.02239 D52 -3.03239 -0.00012 0.00307 -0.00039 0.00269 -3.02970 D53 3.12952 -0.00002 0.00086 0.00146 0.00233 3.13185 D54 0.12553 0.00014 -0.00268 0.00167 -0.00100 0.12453 D55 -3.07301 -0.00001 0.00249 0.00068 0.00317 -3.06984 D56 1.09600 0.00009 0.00266 -0.00023 0.00243 1.09842 D57 -1.01578 -0.00007 0.00337 -0.00069 0.00268 -1.01310 D58 -0.99668 0.00008 0.00193 -0.00003 0.00190 -0.99478 D59 -3.11086 0.00017 0.00209 -0.00093 0.00115 -3.10970 D60 1.06055 0.00001 0.00280 -0.00140 0.00141 1.06196 D61 1.09639 0.00006 0.00194 0.00028 0.00221 1.09860 D62 -1.01779 0.00016 0.00210 -0.00063 0.00147 -1.01632 D63 -3.12957 -0.00001 0.00281 -0.00109 0.00172 -3.12785 D64 -3.02086 -0.00017 0.00196 -0.00322 -0.00126 -3.02212 D65 1.12772 -0.00008 0.00183 -0.00278 -0.00096 1.12676 D66 -0.96025 -0.00012 0.00199 -0.00339 -0.00140 -0.96165 D67 -1.59015 -0.00003 0.00978 -0.00496 0.00483 -1.58532 D68 2.69947 0.00022 0.00920 -0.00489 0.00432 2.70378 D69 0.50449 0.00006 0.00808 -0.00460 0.00348 0.50797 D70 0.54847 -0.00017 0.01094 -0.00061 0.01034 0.55881 D71 -1.44510 0.00008 0.01036 -0.00054 0.00983 -1.43527 D72 2.64311 -0.00008 0.00924 -0.00025 0.00899 2.65210 D73 2.56447 -0.00011 0.00882 -0.00249 0.00632 2.57078 D74 0.57090 0.00014 0.00825 -0.00242 0.00581 0.57671 D75 -1.62408 -0.00002 0.00712 -0.00213 0.00497 -1.61911 D76 1.97960 0.00004 -0.01486 0.00166 -0.01319 1.96641 D77 -0.20008 0.00015 -0.01575 -0.00072 -0.01647 -0.21655 D78 -2.25166 0.00031 -0.01636 0.00039 -0.01596 -2.26762 D79 -0.88372 -0.00007 0.00099 -0.00336 -0.00236 -0.88608 D80 -2.98267 0.00084 0.00270 -0.00232 0.00039 -2.98228 D81 1.17317 0.00024 0.00140 -0.00290 -0.00150 1.17167 D82 -3.05223 -0.00049 0.00078 -0.00206 -0.00129 -3.05352 D83 1.13201 0.00041 0.00249 -0.00103 0.00146 1.13347 D84 -0.99535 -0.00018 0.00119 -0.00161 -0.00042 -0.99577 D85 1.17811 -0.00027 0.00144 -0.00312 -0.00168 1.17643 D86 -0.92084 0.00064 0.00316 -0.00208 0.00107 -0.91977 D87 -3.04819 0.00004 0.00185 -0.00266 -0.00081 -3.04900 D88 0.94616 -0.00017 0.00111 0.00186 0.00297 0.94912 D89 2.97690 -0.00031 0.00029 -0.00042 -0.00014 2.97676 D90 -1.19932 0.00016 0.00275 0.00181 0.00457 -1.19475 D91 3.07619 -0.00032 -0.00069 0.00355 0.00285 3.07904 D92 -1.17625 -0.00046 -0.00150 0.00127 -0.00025 -1.17651 D93 0.93071 0.00001 0.00096 0.00350 0.00446 0.93517 D94 -1.13942 -0.00006 0.00102 0.00073 0.00175 -1.13767 D95 0.89132 -0.00020 0.00020 -0.00155 -0.00135 0.88997 D96 2.99829 0.00027 0.00266 0.00068 0.00336 3.00165 D97 -2.58776 0.00034 -0.01074 -0.00340 -0.01407 -2.60183 D98 0.95536 0.00011 0.01246 0.00525 0.01762 0.97297 D99 1.56857 0.00052 -0.01098 -0.00296 -0.01385 1.55472 D100 -1.17151 0.00030 0.01221 0.00569 0.01784 -1.15366 D101 -0.50490 0.00023 -0.01218 -0.00085 -0.01296 -0.51786 D102 3.03821 0.00001 0.01101 0.00780 0.01873 3.05694 D103 0.92417 0.00012 -0.00373 0.00266 -0.00107 0.92310 D104 3.07386 0.00028 -0.00384 0.00378 -0.00006 3.07380 D105 -1.15146 -0.00004 -0.00372 0.00188 -0.00184 -1.15330 D106 3.02099 -0.00002 -0.00498 0.00296 -0.00202 3.01896 D107 -1.11251 0.00014 -0.00509 0.00408 -0.00101 -1.11352 D108 0.94536 -0.00018 -0.00497 0.00218 -0.00279 0.94257 D109 -1.13862 0.00003 -0.00429 0.00302 -0.00128 -1.13990 D110 1.01107 0.00019 -0.00440 0.00413 -0.00027 1.01080 D111 3.06894 -0.00013 -0.00429 0.00224 -0.00205 3.06688 D112 3.04144 -0.00036 -0.00159 -0.00833 -0.00992 3.03151 D113 0.93689 -0.00023 -0.00135 -0.00873 -0.01008 0.92680 D114 -1.15613 -0.00016 -0.00236 -0.00785 -0.01021 -1.16634 D115 -0.65471 0.00005 -0.00253 0.00146 -0.00105 -0.65576 D116 -2.75871 -0.00014 -0.00091 0.00146 0.00055 -2.75816 D117 1.35171 -0.00009 -0.00008 0.00303 0.00295 1.35466 D118 1.38588 0.00010 -0.00260 0.00163 -0.00096 1.38492 D119 -0.71812 -0.00009 -0.00099 0.00163 0.00064 -0.71748 D120 -2.89089 -0.00004 -0.00015 0.00320 0.00304 -2.88785 D121 -2.76195 0.00016 -0.00253 0.00121 -0.00130 -2.76325 D122 1.41723 -0.00004 -0.00092 0.00121 0.00030 1.41754 D123 -0.75553 0.00002 -0.00008 0.00278 0.00270 -0.75283 D124 -1.21216 -0.00000 -0.02314 -0.00654 -0.02972 -1.24188 D125 3.14096 0.00029 -0.02264 -0.00697 -0.02957 3.11139 D126 0.99881 0.00011 -0.02164 -0.00675 -0.02839 0.97042 D127 -0.89066 -0.00006 0.06747 0.02204 0.08951 -0.80115 D128 -3.03659 -0.00011 0.06774 0.02289 0.09062 -2.94597 D129 1.22402 0.00035 0.06807 0.02385 0.09191 1.31594 D130 2.71731 0.00021 -0.00727 0.00494 -0.00235 2.71496 D131 0.56555 0.00014 -0.00684 -0.00199 -0.00886 0.55669 D132 -1.50310 0.00003 -0.00726 0.00036 -0.00691 -1.51001 D133 -1.46462 0.00011 -0.00852 0.00415 -0.00437 -1.46899 D134 2.66681 0.00004 -0.00808 -0.00278 -0.01088 2.65593 D135 0.59816 -0.00008 -0.00851 -0.00043 -0.00893 0.58923 D136 0.72555 0.00018 -0.00804 0.00417 -0.00387 0.72168 D137 -1.42620 0.00011 -0.00760 -0.00276 -0.01038 -1.43658 D138 2.78833 -0.00001 -0.00803 -0.00041 -0.00843 2.77990 D139 -2.68465 0.00008 -0.00557 -0.00645 -0.01204 -2.69668 D140 1.62438 -0.00006 -0.00429 -0.00615 -0.01042 1.61396 D141 -0.54442 -0.00000 -0.00620 -0.00741 -0.01362 -0.55804 D142 2.32303 -0.00004 -0.00085 0.00075 -0.00007 2.32296 D143 -0.95418 -0.00017 0.00261 0.00063 0.00327 -0.95090 D144 -1.83487 -0.00000 -0.00028 0.00603 0.00573 -1.82914 D145 1.17111 -0.00014 0.00318 0.00591 0.00907 1.18018 D146 0.24238 0.00007 -0.00087 0.00376 0.00288 0.24526 D147 -3.03483 -0.00007 0.00259 0.00364 0.00622 -3.02861 D148 -0.23357 -0.00016 0.01425 0.00155 0.01580 -0.21777 D149 -2.45764 -0.00022 0.01433 -0.00338 0.01095 -2.44669 D150 1.80112 -0.00012 0.01488 -0.00012 0.01473 1.81585 D151 -1.11345 0.00024 -0.00277 0.00145 -0.00131 -1.11476 D152 3.11962 -0.00069 -0.00500 0.00277 -0.00223 3.11739 D153 1.04462 -0.00010 -0.00304 0.00227 -0.00077 1.04386 D154 2.90051 0.00060 0.01112 0.01278 0.02392 2.92442 D155 -1.30902 0.00073 0.00961 0.01219 0.02178 -1.28724 D156 0.77327 0.00017 0.00749 0.01118 0.01867 0.79194 D157 -2.98402 0.00001 0.00799 0.00845 0.01637 -2.96765 D158 -0.24473 0.00051 -0.01563 0.00048 -0.01513 -0.25987 D159 0.16830 0.00023 0.00456 0.00338 0.00793 0.17623 D160 2.90759 0.00072 -0.01906 -0.00459 -0.02358 2.88401 D161 -0.42334 -0.00028 0.00786 0.00219 0.01005 -0.41329 D162 -2.70969 -0.00010 0.00574 0.00216 0.00790 -2.70179 D163 1.78020 -0.00021 0.00662 0.00221 0.00883 1.78903 D164 0.37261 0.00098 0.06081 0.06474 0.12556 0.49817 D165 -1.87505 0.00168 0.06136 0.06546 0.12680 -1.74825 D166 2.62410 0.00030 0.06236 0.06542 0.12779 2.75190 D167 -3.12918 0.00069 0.01288 0.01392 0.02680 -3.10238 D168 0.87502 0.00010 0.01291 0.01471 0.02762 0.90264 D169 -1.24839 -0.00010 0.01263 0.01251 0.02514 -1.22326 D170 1.64405 -0.00054 -0.00362 -0.00287 -0.00650 1.63755 D171 -0.60658 -0.00036 -0.00480 -0.00473 -0.00951 -0.61609 D172 -2.86296 -0.00056 -0.00738 -0.00493 -0.01232 -2.87528 D173 -1.64598 0.00011 -0.00343 0.00987 0.00643 -1.63955 D174 0.62196 0.00038 -0.00501 0.00797 0.00296 0.62492 D175 2.82941 -0.00009 -0.00278 0.00858 0.00579 2.83521 D176 2.64788 -0.00026 -0.00556 -0.00853 -0.01408 2.63381 D177 -1.44158 -0.00031 -0.00641 -0.00674 -0.01315 -1.45473 D178 0.75436 0.00002 -0.00794 -0.00838 -0.01632 0.73804 Item Value Threshold Converged? Maximum Force 0.002528 0.002500 NO RMS Force 0.000384 0.001667 YES Maximum Displacement 0.226716 0.010000 NO RMS Displacement 0.038805 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307112 3.641031 -0.050561 2 6 0 -7.536012 2.253079 0.407729 3 6 0 -7.133523 0.981296 0.611122 4 6 0 7.288935 -1.735199 -0.289939 5 6 0 -2.313133 -1.443579 0.097708 6 6 0 -6.803125 3.108365 -0.511768 7 6 0 -5.281045 1.144203 -0.935288 8 6 0 6.351853 -0.581974 -0.599448 9 6 0 -3.571560 -1.967655 0.777681 10 6 0 4.419867 1.441654 0.210441 11 6 0 6.852084 0.760384 -0.048998 12 6 0 -4.416615 -2.931708 -0.081179 13 6 0 5.807705 1.846791 -0.312362 14 6 0 -5.379053 -1.964848 -0.780038 15 6 0 -5.641352 -0.954018 0.362060 16 6 0 4.072470 0.041546 -0.317591 17 6 0 2.336623 2.741835 0.589898 18 7 0 -5.711629 2.443758 -1.111929 19 7 0 3.440373 2.456848 -0.171957 20 7 0 -6.057037 0.397653 -0.034696 21 8 0 6.781802 -2.898884 -0.930348 22 8 0 8.080424 1.084537 -0.679112 23 8 0 -5.195470 -3.797031 0.733867 24 8 0 6.286349 3.034559 0.296761 25 8 0 -6.555276 -2.600226 -1.233265 26 8 0 0.340978 0.384087 2.156106 27 8 0 2.714381 -2.985941 0.562855 28 8 0 -7.040224 4.273961 -0.779239 29 8 0 -4.313139 0.693601 -1.530370 30 8 0 2.206447 2.286532 1.729062 31 8 0 -0.001405 0.751003 -0.415738 32 8 0 2.180076 -1.847957 -1.717721 33 8 0 5.092872 -0.873490 0.013502 34 8 0 -4.459697 -0.888988 1.135740 35 8 0 -1.535185 -0.773434 1.118554 36 8 0 2.908382 -0.407743 0.336778 37 8 0 0.739035 -1.567589 0.524886 38 15 0 -0.110689 -0.157464 0.748418 39 15 0 2.147996 -1.721846 -0.247976 40 1 0 0.516360 2.997763 -0.453987 41 1 0 0.870661 4.282247 0.718736 42 1 0 1.718451 4.258282 -0.854655 43 1 0 -8.392205 2.664675 0.923937 44 1 0 -7.647924 0.326270 1.304779 45 1 0 7.340689 -1.865886 0.802489 46 1 0 8.288911 -1.464993 -0.655304 47 1 0 -1.729340 -2.282446 -0.300385 48 1 0 -2.550102 -0.736593 -0.700145 49 1 0 6.232119 -0.511242 -1.691850 50 1 0 -3.267651 -2.456273 1.710823 51 1 0 4.429034 1.395196 1.302001 52 1 0 6.979637 0.667414 1.041371 53 1 0 -3.815081 -3.500513 -0.803236 54 1 0 5.750072 1.980642 -1.408755 55 1 0 -4.844940 -1.472400 -1.594658 56 1 0 -6.468225 -1.346689 0.963710 57 1 0 3.906854 0.048010 -1.405949 58 1 0 -5.153887 2.990463 -1.758482 59 1 0 3.374057 2.668287 -1.161685 60 1 0 7.431265 -3.607396 -0.808246 61 1 0 8.312910 1.980674 -0.383602 62 1 0 -4.592500 -4.428102 1.156407 63 1 0 5.559569 3.679613 0.293650 64 1 0 -6.900388 -2.082224 -1.975235 65 1 0 0.995456 1.136680 2.080968 66 1 0 3.384468 -3.442833 0.025412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1686404 0.0353341 0.0308170 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5423.2168284887 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98137291 A.U. after 12 cycles Convg = 0.6341D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004198051 RMS 0.000586439 Step number 27 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 3.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00259 0.00276 0.00389 0.00441 Eigenvalues --- 0.00521 0.00558 0.00780 0.01194 0.01314 Eigenvalues --- 0.01351 0.01377 0.01441 0.01537 0.01735 Eigenvalues --- 0.02000 0.02088 0.02110 0.02446 0.02503 Eigenvalues --- 0.02628 0.02659 0.02678 0.02689 0.02748 Eigenvalues --- 0.02808 0.02856 0.02875 0.02998 0.03125 Eigenvalues --- 0.03317 0.03470 0.03831 0.03893 0.04203 Eigenvalues --- 0.04310 0.04431 0.04542 0.04667 0.04764 Eigenvalues --- 0.04866 0.05148 0.05175 0.05284 0.05305 Eigenvalues --- 0.05347 0.05534 0.05584 0.05659 0.05686 Eigenvalues --- 0.05733 0.05789 0.05855 0.05992 0.06061 Eigenvalues --- 0.06079 0.06096 0.06686 0.07118 0.07287 Eigenvalues --- 0.07651 0.07816 0.07870 0.08117 0.08502 Eigenvalues --- 0.08625 0.09448 0.09735 0.10906 0.11283 Eigenvalues --- 0.11492 0.11766 0.12942 0.13114 0.13589 Eigenvalues --- 0.13704 0.13776 0.14041 0.14846 0.15254 Eigenvalues --- 0.15511 0.15836 0.15948 0.15980 0.15992 Eigenvalues --- 0.16000 0.16000 0.16005 0.16012 0.16030 Eigenvalues --- 0.16032 0.16175 0.16215 0.16312 0.16389 Eigenvalues --- 0.17010 0.17291 0.17577 0.18212 0.18722 Eigenvalues --- 0.18898 0.19285 0.19701 0.20111 0.20464 Eigenvalues --- 0.21232 0.21633 0.22030 0.22163 0.22203 Eigenvalues --- 0.22414 0.23250 0.23863 0.24172 0.24627 Eigenvalues --- 0.24789 0.24824 0.24955 0.25314 0.25342 Eigenvalues --- 0.26084 0.26248 0.26450 0.27087 0.27304 Eigenvalues --- 0.27503 0.28097 0.28260 0.28770 0.30830 Eigenvalues --- 0.33640 0.33754 0.33871 0.34063 0.34104 Eigenvalues --- 0.34136 0.34209 0.34223 0.34236 0.34253 Eigenvalues --- 0.34325 0.34537 0.34588 0.34638 0.34726 Eigenvalues --- 0.34816 0.36736 0.38440 0.38547 0.38878 Eigenvalues --- 0.39200 0.39583 0.41481 0.41583 0.41691 Eigenvalues --- 0.41890 0.42828 0.43257 0.45050 0.48416 Eigenvalues --- 0.49171 0.49286 0.51018 0.51111 0.51293 Eigenvalues --- 0.51401 0.51432 0.51505 0.52533 0.54256 Eigenvalues --- 0.55522 0.56897 0.58062 0.60828 0.61225 Eigenvalues --- 0.63058 0.64384 0.66361 0.72988 0.77558 Eigenvalues --- 0.80161 0.92351 0.93052 0.93523 0.94316 Eigenvalues --- 0.95969 0.96690 0.99315 0.99546 1.01272 Eigenvalues --- 1.08252 8.692301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.22666 0.15003 -0.40922 -0.46626 0.35156 DIIS coeff's: 0.16337 0.01697 -0.01303 0.01643 -0.04075 DIIS coeff's: 0.02101 -0.04669 -0.02297 0.18403 -0.29217 DIIS coeff's: 0.19963 -0.00835 -0.00561 -0.02844 -0.03101 DIIS coeff's: 0.03604 0.02736 -0.02115 -0.06008 0.05134 DIIS coeff's: 0.01071 -0.00941 Cosine: 0.435 > 0.000 Length: 2.193 GDIIS step was calculated using 27 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02428909 RMS(Int)= 0.00052475 Iteration 2 RMS(Cart)= 0.00056022 RMS(Int)= 0.00007560 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00007560 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85257 0.00060 -0.00016 0.00069 0.00053 2.85310 R2 2.07167 -0.00003 -0.00002 0.00030 0.00028 2.07195 R3 2.06445 -0.00004 -0.00017 -0.00047 -0.00065 2.06380 R4 2.06730 0.00027 0.00030 0.00021 0.00052 2.06782 R5 2.54994 0.00001 0.00019 -0.00009 0.00011 2.55004 R6 2.74766 0.00039 0.00011 -0.00003 0.00007 2.74773 R7 2.04313 0.00032 0.00009 -0.00005 0.00004 2.04317 R8 2.61612 0.00009 0.00022 -0.00000 0.00023 2.61636 R9 2.04827 0.00033 0.00008 -0.00002 0.00006 2.04832 R10 2.86831 -0.00001 0.00043 -0.00009 0.00035 2.86865 R11 2.68678 0.00016 0.00032 0.00055 0.00086 2.68765 R12 2.08141 0.00002 0.00005 0.00002 0.00007 2.08147 R13 2.07565 -0.00008 -0.00009 -0.00022 -0.00031 2.07534 R14 2.87875 -0.00013 -0.00031 0.00007 -0.00025 2.87851 R15 2.73614 -0.00069 -0.00020 0.00010 -0.00009 2.73604 R16 2.07267 -0.00004 -0.00015 -0.00008 -0.00022 2.07245 R17 2.06366 0.00014 0.00025 -0.00002 0.00023 2.06389 R18 2.66797 0.00048 0.00057 -0.00005 0.00050 2.66847 R19 2.30389 0.00025 0.00022 -0.00007 0.00014 2.30404 R20 2.60854 0.00066 -0.00016 0.00002 -0.00015 2.60839 R21 2.65274 0.00046 -0.00057 -0.00075 -0.00131 2.65143 R22 2.30980 -0.00018 0.00066 0.00003 0.00069 2.31049 R23 2.90007 -0.00064 -0.00105 0.00084 -0.00024 2.89983 R24 2.70285 -0.00018 -0.00023 -0.00016 -0.00040 2.70246 R25 2.08100 0.00003 0.00000 -0.00006 -0.00006 2.08094 R26 2.91604 0.00054 0.00041 0.00021 0.00056 2.91659 R27 2.72574 -0.00064 -0.00054 -0.00007 -0.00077 2.72497 R28 2.07170 0.00018 0.00010 -0.00008 0.00002 2.07172 R29 2.90524 -0.00036 -0.00123 -0.00090 -0.00211 2.90312 R30 2.90293 0.00146 0.00089 -0.00024 0.00067 2.90361 R31 2.76201 -0.00026 -0.00012 0.00064 0.00052 2.76254 R32 2.06469 -0.00014 -0.00021 0.00015 -0.00006 2.06463 R33 2.89095 0.00019 0.00051 0.00083 0.00132 2.89227 R34 2.67977 -0.00043 -0.00037 -0.00061 -0.00098 2.67879 R35 2.08198 0.00008 0.00013 0.00013 0.00026 2.08223 R36 2.89659 -0.00004 -0.00018 0.00011 0.00006 2.89665 R37 2.68561 -0.00118 -0.00123 -0.00037 -0.00160 2.68400 R38 2.07591 0.00012 0.00027 -0.00007 0.00020 2.07611 R39 2.67976 0.00094 0.00021 0.00066 0.00087 2.68064 R40 2.09010 -0.00001 0.00016 -0.00015 0.00001 2.09012 R41 2.92448 -0.00059 -0.00081 -0.00041 -0.00110 2.92338 R42 2.66754 -0.00004 0.00089 0.00005 0.00094 2.66848 R43 2.06265 0.00016 -0.00038 0.00045 0.00006 2.06271 R44 2.77553 -0.00004 0.00031 0.00077 0.00108 2.77662 R45 2.67189 -0.00013 -0.00053 -0.00096 -0.00154 2.67035 R46 2.07000 0.00033 0.00032 0.00011 0.00043 2.07043 R47 2.66454 0.00001 0.00074 0.00121 0.00196 2.66649 R48 2.66254 0.00054 -0.00019 -0.00098 -0.00117 2.66137 R49 2.08041 0.00004 0.00018 -0.00022 -0.00004 2.08037 R50 2.59099 0.00041 0.00034 0.00096 0.00130 2.59230 R51 2.33130 0.00020 0.00004 -0.00015 -0.00011 2.33119 R52 1.91599 0.00031 0.00014 -0.00016 -0.00002 1.91598 R53 1.91662 -0.00017 -0.00005 -0.00015 -0.00020 1.91643 R54 1.83089 -0.00009 -0.00001 -0.00000 -0.00001 1.83088 R55 1.83648 -0.00004 0.00013 0.00019 0.00032 1.83679 R56 1.83251 -0.00012 -0.00002 -0.00010 -0.00012 1.83239 R57 1.83636 -0.00031 0.00041 -0.00032 0.00010 1.83645 R58 1.83016 0.00000 0.00005 0.00006 0.00011 1.83027 R59 2.97526 0.00327 0.00031 0.00063 0.00094 2.97620 R60 1.89009 -0.00272 -0.00053 -0.00100 -0.00153 1.88856 R61 3.03310 0.00136 0.00043 -0.00079 -0.00036 3.03274 R62 1.83859 0.00033 0.00031 0.00028 0.00059 1.83918 R63 2.79814 -0.00015 0.00025 -0.00033 -0.00008 2.79806 R64 2.78828 0.00006 0.00013 -0.00016 -0.00003 2.78824 R65 3.01505 -0.00104 -0.00043 -0.00107 -0.00150 3.01355 R66 3.07450 0.00093 0.00194 0.00100 0.00294 3.07744 R67 3.13971 0.00019 0.00176 0.00101 0.00277 3.14248 R68 3.05077 -0.00198 -0.00089 -0.00115 -0.00205 3.04872 A1 1.87396 -0.00011 -0.00219 0.00199 -0.00020 1.87376 A2 1.90005 0.00012 0.00101 -0.00042 0.00060 1.90065 A3 1.97308 -0.00013 -0.00054 -0.00166 -0.00221 1.97087 A4 1.89165 0.00014 0.00180 -0.00036 0.00145 1.89310 A5 1.90901 0.00006 -0.00023 0.00007 -0.00016 1.90885 A6 1.91415 -0.00006 0.00020 0.00045 0.00064 1.91479 A7 2.09368 0.00020 0.00002 0.00002 0.00005 2.09374 A8 2.12122 -0.00014 -0.00028 -0.00010 -0.00039 2.12083 A9 2.06822 -0.00006 0.00027 0.00008 0.00035 2.06856 A10 2.16394 -0.00017 -0.00032 -0.00013 -0.00042 2.16352 A11 2.12290 0.00030 -0.00033 0.00040 0.00005 2.12295 A12 1.99632 -0.00013 0.00065 -0.00026 0.00037 1.99669 A13 1.88577 -0.00025 0.00006 -0.00082 -0.00076 1.88502 A14 1.89801 0.00001 0.00032 -0.00011 0.00021 1.89822 A15 1.88318 0.00005 0.00014 0.00058 0.00072 1.88390 A16 1.94592 0.00009 -0.00016 -0.00085 -0.00099 1.94493 A17 1.95654 0.00011 -0.00021 0.00114 0.00094 1.95748 A18 1.89265 -0.00001 -0.00019 0.00007 -0.00008 1.89257 A19 1.86332 0.00050 0.00025 0.00096 0.00121 1.86452 A20 1.91621 0.00010 0.00037 0.00016 0.00054 1.91675 A21 1.94935 -0.00036 -0.00037 -0.00067 -0.00104 1.94831 A22 1.90066 -0.00024 -0.00049 0.00040 -0.00010 1.90056 A23 1.90929 -0.00013 -0.00040 -0.00083 -0.00123 1.90805 A24 1.92353 0.00014 0.00060 0.00004 0.00064 1.92418 A25 1.96233 -0.00008 0.00008 -0.00020 -0.00013 1.96220 A26 2.21817 -0.00004 -0.00010 0.00005 -0.00004 2.21813 A27 2.10267 0.00012 0.00001 0.00015 0.00017 2.10284 A28 1.99363 -0.00034 0.00025 -0.00023 0.00008 1.99371 A29 2.13149 0.00007 -0.00055 0.00017 -0.00032 2.13117 A30 2.15799 0.00027 0.00012 0.00006 0.00024 2.15823 A31 1.97164 0.00008 -0.00056 0.00101 0.00041 1.97206 A32 1.87674 -0.00012 -0.00055 -0.00180 -0.00235 1.87439 A33 1.89463 0.00006 0.00066 0.00021 0.00089 1.89552 A34 1.88755 0.00019 0.00049 0.00031 0.00082 1.88837 A35 1.91247 -0.00012 0.00006 0.00049 0.00056 1.91304 A36 1.92038 -0.00011 -0.00012 -0.00029 -0.00042 1.91995 A37 2.00301 -0.00009 -0.00097 -0.00046 -0.00140 2.00162 A38 1.94140 -0.00048 -0.00191 0.00005 -0.00177 1.93963 A39 1.87996 0.00042 0.00203 0.00015 0.00214 1.88210 A40 1.84229 0.00021 0.00018 -0.00062 -0.00055 1.84174 A41 1.92528 -0.00031 -0.00069 0.00099 0.00033 1.92562 A42 1.86785 0.00024 0.00147 -0.00009 0.00137 1.86922 A43 1.90439 -0.00058 -0.00031 -0.00124 -0.00147 1.90292 A44 1.91024 -0.00050 0.00120 0.00158 0.00277 1.91301 A45 1.92130 0.00012 0.00093 0.00018 0.00110 1.92240 A46 1.97314 0.00119 -0.00136 0.00204 0.00061 1.97375 A47 1.88237 0.00008 0.00028 -0.00189 -0.00163 1.88073 A48 1.87187 -0.00030 -0.00070 -0.00072 -0.00140 1.87047 A49 1.91441 0.00015 0.00071 0.00052 0.00128 1.91569 A50 1.89960 -0.00011 -0.00101 0.00061 -0.00042 1.89919 A51 1.89537 0.00011 0.00044 -0.00011 0.00034 1.89571 A52 1.93105 -0.00006 0.00097 -0.00105 -0.00008 1.93097 A53 1.88529 -0.00018 -0.00152 -0.00001 -0.00156 1.88374 A54 1.93774 0.00009 0.00040 0.00005 0.00046 1.93821 A55 1.77577 -0.00036 -0.00243 -0.00054 -0.00294 1.77283 A56 1.94048 0.00021 0.00099 0.00054 0.00157 1.94206 A57 1.97084 -0.00005 0.00016 -0.00055 -0.00041 1.97042 A58 1.87700 -0.00012 0.00044 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-1.27176 D156 0.79194 0.00017 0.00603 0.00776 0.01376 0.80570 D157 -2.96765 0.00001 0.01038 0.00018 0.01043 -2.95722 D158 -0.25987 0.00083 -0.00162 0.00280 0.00129 -0.25857 D159 0.17623 0.00069 0.01388 -0.00077 0.01300 0.18923 D160 2.88401 0.00151 0.00188 0.00185 0.00386 2.88787 D161 -0.41329 -0.00039 -0.01822 -0.00103 -0.01927 -0.43256 D162 -2.70179 -0.00002 -0.01812 -0.00113 -0.01933 -2.72112 D163 1.78903 -0.00010 -0.01861 -0.00135 -0.01985 1.76918 D164 0.49817 0.00079 0.03816 0.05726 0.09540 0.59357 D165 -1.74825 0.00235 0.03957 0.05879 0.09828 -1.64996 D166 2.75190 -0.00038 0.03809 0.05974 0.09794 2.84983 D167 -3.10238 0.00051 0.00584 0.00864 0.01457 -3.08781 D168 0.90264 -0.00020 0.00478 0.00870 0.01345 0.91609 D169 -1.22326 0.00006 0.00505 0.01004 0.01503 -1.20823 D170 1.63755 -0.00107 -0.00702 -0.00404 -0.01102 1.62653 D171 -0.61609 -0.00044 -0.00732 -0.00589 -0.01327 -0.62936 D172 -2.87528 -0.00049 -0.00785 -0.00347 -0.01130 -2.88658 D173 -1.63955 -0.00025 0.00190 0.00562 0.00747 -1.63208 D174 0.62492 0.00059 0.00183 0.00610 0.00794 0.63286 D175 2.83521 -0.00022 0.00044 0.00602 0.00650 2.84171 D176 2.63381 -0.00038 -0.00251 -0.01199 -0.01458 2.61923 D177 -1.45473 -0.00014 -0.00222 -0.00645 -0.00871 -1.46344 D178 0.73804 0.00047 -0.00357 -0.01028 -0.01373 0.72431 Item Value Threshold Converged? Maximum Force 0.004198 0.002500 NO RMS Force 0.000586 0.001667 YES Maximum Displacement 0.189406 0.010000 NO RMS Displacement 0.024372 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323994 3.656678 -0.065631 2 6 0 -7.526455 2.252442 0.402713 3 6 0 -7.130020 0.978183 0.602842 4 6 0 7.258994 -1.766472 -0.275113 5 6 0 -2.317345 -1.446739 0.101472 6 6 0 -6.782868 3.110088 -0.505996 7 6 0 -5.258277 1.145608 -0.919363 8 6 0 6.338503 -0.602932 -0.596476 9 6 0 -3.573840 -1.975515 0.781087 10 6 0 4.427084 1.445735 0.204317 11 6 0 6.850061 0.735453 -0.047116 12 6 0 -4.417310 -2.937491 -0.082177 13 6 0 5.818978 1.833787 -0.317375 14 6 0 -5.370550 -1.964408 -0.785057 15 6 0 -5.639759 -0.959395 0.359776 16 6 0 4.064713 0.049744 -0.325586 17 6 0 2.347151 2.753666 0.580282 18 7 0 -5.684909 2.446393 -1.095911 19 7 0 3.457517 2.472155 -0.174454 20 7 0 -6.049094 0.395048 -0.036252 21 8 0 6.723840 -2.932743 -0.888458 22 8 0 8.084434 1.044306 -0.671936 23 8 0 -5.204670 -3.799610 0.726590 24 8 0 6.315010 3.017206 0.287356 25 8 0 -6.544189 -2.595141 -1.252784 26 8 0 0.333984 0.385748 2.159823 27 8 0 2.708685 -2.965383 0.559654 28 8 0 -7.016165 4.276801 -0.772284 29 8 0 -4.280718 0.697673 -1.501281 30 8 0 2.208628 2.294930 1.717020 31 8 0 -0.018801 0.768392 -0.409347 32 8 0 2.174027 -1.830780 -1.726656 33 8 0 5.072621 -0.879480 0.008658 34 8 0 -4.463150 -0.898635 1.139981 35 8 0 -1.544536 -0.766865 1.119713 36 8 0 2.894680 -0.387081 0.325274 37 8 0 0.728870 -1.555669 0.512844 38 15 0 -0.122549 -0.147030 0.749802 39 15 0 2.138678 -1.706806 -0.256823 40 1 0 0.558875 3.013925 -0.516873 41 1 0 0.851618 4.266104 0.707787 42 1 0 1.753338 4.305093 -0.835427 43 1 0 -8.386235 2.663639 0.913289 44 1 0 -7.653013 0.321002 1.288033 45 1 0 7.319402 -1.878668 0.818961 46 1 0 8.259794 -1.520934 -0.654854 47 1 0 -1.727621 -2.283219 -0.292557 48 1 0 -2.558076 -0.743834 -0.699023 49 1 0 6.226594 -0.535080 -1.689857 50 1 0 -3.270155 -2.466875 1.712873 51 1 0 4.434640 1.396261 1.295725 52 1 0 6.970745 0.644614 1.044352 53 1 0 -3.813377 -3.507048 -0.801797 54 1 0 5.765653 1.965082 -1.414301 55 1 0 -4.827350 -1.469456 -1.592158 56 1 0 -6.472529 -1.352790 0.953179 57 1 0 3.903558 0.058240 -1.414578 58 1 0 -5.118833 2.995033 -1.733507 59 1 0 3.395671 2.691161 -1.162719 60 1 0 7.369278 -3.646339 -0.774990 61 1 0 8.316111 1.945597 -0.391290 62 1 0 -4.608144 -4.433468 1.153933 63 1 0 5.584520 3.656899 0.327226 64 1 0 -6.883042 -2.069705 -1.992483 65 1 0 1.000391 1.127088 2.088551 66 1 0 3.442920 -3.369890 0.065188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687470 0.0354461 0.0308923 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5426.6204031939 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98166380 A.U. after 11 cycles Convg = 0.7542D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002988223 RMS 0.000482133 Step number 28 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.65D+00 RLast= 2.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00257 0.00269 0.00388 0.00440 Eigenvalues --- 0.00524 0.00555 0.00747 0.01068 0.01283 Eigenvalues --- 0.01351 0.01377 0.01454 0.01551 0.01688 Eigenvalues --- 0.01860 0.02041 0.02119 0.02448 0.02498 Eigenvalues --- 0.02627 0.02655 0.02670 0.02692 0.02748 Eigenvalues --- 0.02808 0.02835 0.02880 0.03003 0.03134 Eigenvalues --- 0.03262 0.03463 0.03773 0.03912 0.04188 Eigenvalues --- 0.04300 0.04368 0.04520 0.04667 0.04769 Eigenvalues --- 0.04837 0.05138 0.05204 0.05277 0.05309 Eigenvalues --- 0.05362 0.05540 0.05583 0.05638 0.05684 Eigenvalues --- 0.05725 0.05775 0.05947 0.06030 0.06051 Eigenvalues --- 0.06061 0.06188 0.06688 0.07121 0.07274 Eigenvalues --- 0.07662 0.07715 0.07877 0.08152 0.08498 Eigenvalues --- 0.08614 0.09452 0.09729 0.10903 0.11311 Eigenvalues --- 0.11492 0.11707 0.12875 0.13140 0.13587 Eigenvalues --- 0.13661 0.13773 0.14042 0.14815 0.15187 Eigenvalues --- 0.15401 0.15817 0.15946 0.15979 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16011 0.16023 Eigenvalues --- 0.16043 0.16049 0.16202 0.16278 0.16455 Eigenvalues --- 0.17026 0.17281 0.17585 0.18263 0.18732 Eigenvalues --- 0.19011 0.19461 0.19712 0.20140 0.20446 Eigenvalues --- 0.20915 0.21590 0.22029 0.22119 0.22285 Eigenvalues --- 0.22409 0.23158 0.23862 0.24041 0.24532 Eigenvalues --- 0.24714 0.24825 0.24946 0.25096 0.25351 Eigenvalues --- 0.25585 0.26119 0.26431 0.26871 0.27239 Eigenvalues --- 0.27472 0.27802 0.28097 0.28765 0.30854 Eigenvalues --- 0.33651 0.33717 0.33867 0.34056 0.34109 Eigenvalues --- 0.34137 0.34209 0.34224 0.34236 0.34255 Eigenvalues --- 0.34320 0.34537 0.34587 0.34626 0.34725 Eigenvalues --- 0.34804 0.37132 0.38359 0.38632 0.38979 Eigenvalues --- 0.39236 0.39503 0.41494 0.41638 0.41664 Eigenvalues --- 0.41810 0.42048 0.43472 0.45050 0.48411 Eigenvalues --- 0.49109 0.49451 0.50995 0.51110 0.51340 Eigenvalues --- 0.51401 0.51441 0.51508 0.53733 0.54572 Eigenvalues --- 0.56135 0.57738 0.60692 0.61143 0.61310 Eigenvalues --- 0.63056 0.64122 0.68105 0.73005 0.78230 Eigenvalues --- 0.80116 0.92367 0.92736 0.93522 0.94538 Eigenvalues --- 0.95769 0.96747 0.98910 0.99347 0.99725 Eigenvalues --- 1.03657 8.062251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.62210 0.01568 -0.89129 -0.40412 0.39139 DIIS coeff's: -0.14004 0.53437 -0.29051 0.14414 -0.01347 DIIS coeff's: 0.05372 -0.10865 -0.15453 0.14893 0.45120 DIIS coeff's: -0.61439 0.20969 -0.00277 -0.00732 0.01558 DIIS coeff's: -0.10235 0.15402 0.04470 -0.09567 -0.05531 DIIS coeff's: 0.16128 -0.05414 -0.01225 Cosine: 0.148 > 0.000 Length: 7.223 GDIIS step was calculated using 28 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.05911172 RMS(Int)= 0.00085304 Iteration 2 RMS(Cart)= 0.00123750 RMS(Int)= 0.00039289 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00039289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85310 0.00048 0.00162 0.00094 0.00256 2.85567 R2 2.07195 -0.00001 0.00012 -0.00019 -0.00007 2.07188 R3 2.06380 -0.00004 -0.00020 -0.00042 -0.00062 2.06318 R4 2.06782 0.00019 0.00096 -0.00052 0.00044 2.06826 R5 2.55004 -0.00004 0.00003 -0.00015 -0.00007 2.54997 R6 2.74773 0.00035 0.00060 0.00006 0.00068 2.74841 R7 2.04317 0.00031 0.00058 -0.00006 0.00053 2.04370 R8 2.61636 0.00007 0.00017 0.00028 0.00048 2.61683 R9 2.04832 0.00030 0.00069 -0.00013 0.00056 2.04888 R10 2.86865 -0.00001 0.00065 -0.00019 0.00046 2.86911 R11 2.68765 0.00009 0.00077 0.00035 0.00112 2.68877 R12 2.08147 0.00000 0.00011 -0.00006 0.00005 2.08153 R13 2.07534 -0.00005 -0.00009 -0.00037 -0.00046 2.07488 R14 2.87851 -0.00004 -0.00121 -0.00017 -0.00138 2.87712 R15 2.73604 -0.00059 -0.00163 0.00029 -0.00134 2.73471 R16 2.07245 -0.00001 -0.00010 -0.00020 -0.00030 2.07214 R17 2.06389 -0.00010 0.00048 0.00003 0.00052 2.06440 R18 2.66847 0.00026 0.00082 -0.00017 0.00062 2.66909 R19 2.30404 0.00009 0.00051 -0.00036 0.00015 2.30419 R20 2.60839 0.00074 0.00063 0.00038 0.00098 2.60936 R21 2.65143 0.00085 0.00029 -0.00015 0.00013 2.65156 R22 2.31049 -0.00078 0.00084 -0.00091 -0.00007 2.31042 R23 2.89983 -0.00052 -0.00084 0.00079 0.00002 2.89985 R24 2.70246 -0.00034 0.00043 -0.00114 -0.00070 2.70176 R25 2.08094 0.00003 0.00009 -0.00012 -0.00003 2.08091 R26 2.91659 0.00049 0.00371 0.00015 0.00482 2.92141 R27 2.72497 -0.00021 -0.00217 -0.00017 -0.00221 2.72276 R28 2.07172 0.00018 0.00061 0.00005 0.00066 2.07237 R29 2.90312 -0.00015 -0.00317 -0.00007 -0.00325 2.89987 R30 2.90361 0.00065 -0.00056 -0.00077 -0.00140 2.90221 R31 2.76254 -0.00089 -0.00175 -0.00022 -0.00197 2.76056 R32 2.06463 -0.00001 -0.00037 0.00072 0.00035 2.06498 R33 2.89227 0.00033 0.00235 0.00155 0.00390 2.89618 R34 2.67879 -0.00016 0.00025 -0.00138 -0.00113 2.67767 R35 2.08223 0.00001 0.00029 0.00006 0.00035 2.08258 R36 2.89665 0.00006 0.00218 -0.00017 0.00253 2.89918 R37 2.68400 -0.00094 -0.00309 -0.00085 -0.00394 2.68007 R38 2.07611 0.00007 0.00046 -0.00009 0.00038 2.07648 R39 2.68064 0.00077 0.00177 0.00005 0.00182 2.68246 R40 2.09012 -0.00002 -0.00010 -0.00029 -0.00039 2.08973 R41 2.92338 -0.00030 -0.00145 -0.00070 -0.00292 2.92046 R42 2.66848 -0.00032 0.00130 -0.00076 0.00054 2.66902 R43 2.06271 0.00016 -0.00049 0.00062 0.00013 2.06284 R44 2.77662 0.00007 0.00086 -0.00003 0.00082 2.77744 R45 2.67035 0.00041 -0.00088 -0.00090 -0.00269 2.66766 R46 2.07043 0.00016 0.00162 -0.00051 0.00111 2.07154 R47 2.66649 -0.00033 -0.00032 0.00063 0.00031 2.66680 R48 2.66137 -0.00035 -0.00021 -0.00150 -0.00171 2.65966 R49 2.08037 0.00001 0.00054 -0.00033 0.00021 2.08058 R50 2.59230 0.00097 0.00136 0.00145 0.00281 2.59511 R51 2.33119 -0.00021 -0.00082 -0.00038 -0.00119 2.33000 R52 1.91598 0.00032 0.00048 -0.00009 0.00039 1.91636 R53 1.91643 0.00002 -0.00045 0.00009 -0.00037 1.91606 R54 1.83088 -0.00008 -0.00011 -0.00000 -0.00011 1.83076 R55 1.83679 -0.00010 0.00006 0.00009 0.00015 1.83694 R56 1.83239 -0.00007 -0.00026 0.00008 -0.00018 1.83221 R57 1.83645 -0.00030 -0.00019 -0.00053 -0.00071 1.83574 R58 1.83027 -0.00002 0.00017 0.00007 0.00023 1.83050 R59 2.97620 0.00299 0.00422 0.00110 0.00532 2.98153 R60 1.88856 -0.00268 -0.00579 -0.00069 -0.00648 1.88208 R61 3.03274 0.00126 -0.00020 -0.00031 -0.00050 3.03224 R62 1.83918 0.00059 0.00063 0.00110 0.00173 1.84092 R63 2.79806 -0.00034 -0.00017 -0.00028 -0.00045 2.79761 R64 2.78824 -0.00005 0.00019 -0.00040 -0.00021 2.78804 R65 3.01355 -0.00090 -0.00153 -0.00108 -0.00261 3.01094 R66 3.07744 0.00056 0.00066 0.00186 0.00252 3.07996 R67 3.14248 -0.00013 -0.00054 0.00108 0.00055 3.14302 R68 3.04872 -0.00245 -0.00225 -0.00191 -0.00416 3.04457 A1 1.87376 0.00001 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1.40160 D119 -0.72344 -0.00013 0.01681 0.00308 0.01992 -0.70351 D120 -2.89338 -0.00017 0.01781 0.00308 0.02123 -2.87216 D121 -2.76686 0.00018 0.01907 0.00417 0.02275 -2.74410 D122 1.41335 -0.00008 0.01811 0.00287 0.02062 1.43397 D123 -0.75659 -0.00012 0.01910 0.00287 0.02192 -0.73467 D124 -1.24183 0.00019 0.00814 0.00051 0.01011 -1.23173 D125 3.11400 0.00029 0.00640 0.00005 0.00493 3.11892 D126 0.97219 0.00010 0.00707 -0.00061 0.00653 0.97872 D127 -0.74838 -0.00051 -0.03909 -0.00124 -0.04033 -0.78871 D128 -2.89170 -0.00055 -0.03435 -0.00028 -0.03464 -2.92634 D129 1.37170 -0.00058 -0.03533 -0.00113 -0.03644 1.33526 D130 2.71598 0.00018 0.00803 -0.00495 0.00334 2.71931 D131 0.56087 -0.00001 0.01097 -0.00435 0.00707 0.56795 D132 -1.50897 0.00008 0.00693 -0.00383 0.00322 -1.50575 D133 -1.46850 0.00017 0.00641 -0.00304 0.00350 -1.46499 D134 2.65959 -0.00002 0.00934 -0.00243 0.00724 2.66682 D135 0.58974 0.00007 0.00530 -0.00192 0.00338 0.59313 D136 0.72315 0.00016 0.00784 -0.00483 0.00286 0.72601 D137 -1.43195 -0.00003 0.01077 -0.00422 0.00659 -1.42535 D138 2.78139 0.00006 0.00673 -0.00371 0.00274 2.78413 D139 -2.70149 0.00006 -0.01139 -0.00097 -0.01162 -2.71311 D140 1.60966 -0.00012 -0.01113 -0.00332 -0.01520 1.59447 D141 -0.56342 0.00011 -0.01253 -0.00081 -0.01334 -0.57677 D142 2.32308 0.00010 -0.00553 -0.00066 -0.00642 2.31666 D143 -0.95922 0.00005 -0.01667 -0.00209 -0.01898 -0.97821 D144 -1.83214 0.00018 -0.00865 -0.00105 -0.00944 -1.84159 D145 1.16874 0.00012 -0.01980 -0.00248 -0.02201 1.14673 D146 0.24525 0.00013 -0.00331 -0.00235 -0.00570 0.23956 D147 -3.03705 0.00007 -0.01445 -0.00378 -0.01826 -3.05531 D148 -0.21753 -0.00024 -0.03272 0.00120 -0.03189 -0.24942 D149 -2.44283 -0.00021 -0.03180 0.00321 -0.02860 -2.47143 D150 1.81797 -0.00020 -0.03352 0.00299 -0.03058 1.78739 D151 -1.11229 -0.00007 -0.00063 -0.00289 -0.00339 -1.11568 D152 3.11995 -0.00104 -0.00047 -0.00421 -0.00453 3.11542 D153 1.04670 -0.00014 -0.00104 -0.00386 -0.00481 1.04189 D154 2.93956 0.00103 0.00308 0.01204 0.01516 2.95472 D155 -1.27176 0.00156 0.00554 0.01199 0.01745 -1.25431 D156 0.80570 0.00086 0.00513 0.01040 0.01558 0.82128 D157 -2.95722 0.00035 0.02370 0.00468 0.02832 -2.92889 D158 -0.25857 0.00089 0.02310 0.00358 0.02670 -0.23187 D159 0.18923 0.00082 0.02417 0.00126 0.02541 0.21464 D160 2.88787 0.00135 0.02356 0.00016 0.02378 2.91166 D161 -0.43256 -0.00002 0.02714 -0.00126 0.02596 -0.40660 D162 -2.72112 0.00014 0.02888 -0.00162 0.02723 -2.69389 D163 1.76918 0.00015 0.02759 -0.00183 0.02570 1.79488 D164 0.59357 0.00084 0.03683 0.07596 0.11274 0.70632 D165 -1.64996 0.00161 0.03779 0.07859 0.11640 -1.53356 D166 2.84983 0.00017 0.03611 0.07932 0.11545 2.96528 D167 -3.08781 0.00012 0.02295 0.00728 0.03027 -3.05754 D168 0.91609 -0.00008 0.02219 0.00965 0.03181 0.94790 D169 -1.20823 0.00008 0.01662 0.00903 0.02564 -1.18259 D170 1.62653 -0.00057 -0.01409 -0.01102 -0.02511 1.60142 D171 -0.62936 0.00001 -0.01740 -0.01138 -0.02883 -0.65819 D172 -2.88658 0.00047 -0.01194 -0.00814 -0.02002 -2.90659 D173 -1.63208 0.00068 0.00779 0.00777 0.01551 -1.61657 D174 0.63286 0.00103 0.00579 0.00628 0.01224 0.64510 D175 2.84171 0.00069 0.00557 0.00885 0.01429 2.85599 D176 2.61923 0.00007 -0.00363 -0.01680 -0.02044 2.59878 D177 -1.46344 0.00083 0.00250 -0.00915 -0.00663 -1.47007 D178 0.72431 0.00166 -0.00164 -0.01227 -0.01391 0.71040 Item Value Threshold Converged? Maximum Force 0.002988 0.002500 NO RMS Force 0.000482 0.001667 YES Maximum Displacement 0.257643 0.010000 NO RMS Displacement 0.059119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370320 3.661734 -0.058531 2 6 0 -7.608934 2.189138 0.433286 3 6 0 -7.177157 0.926493 0.633635 4 6 0 7.238198 -1.819389 -0.224483 5 6 0 -2.302106 -1.425876 0.097443 6 6 0 -6.905531 3.058793 -0.496333 7 6 0 -5.331608 1.133887 -0.916689 8 6 0 6.346911 -0.643903 -0.583622 9 6 0 -3.556163 -1.954115 0.780332 10 6 0 4.473412 1.454236 0.187946 11 6 0 6.877554 0.695903 -0.056234 12 6 0 -4.388357 -2.932283 -0.080244 13 6 0 5.866803 1.810632 -0.347094 14 6 0 -5.379702 -1.982219 -0.764580 15 6 0 -5.642566 -0.973748 0.376596 16 6 0 4.088021 0.063760 -0.338059 17 6 0 2.414783 2.785621 0.593473 18 7 0 -5.797760 2.421042 -1.097204 19 7 0 3.507463 2.485652 -0.182378 20 7 0 -6.094158 0.366604 -0.023040 21 8 0 6.659765 -2.992987 -0.783534 22 8 0 8.119049 0.971731 -0.681043 23 8 0 -5.137977 -3.822819 0.729936 24 8 0 6.388479 2.996490 0.233050 25 8 0 -6.550115 -2.642330 -1.199575 26 8 0 0.355402 0.418179 2.139915 27 8 0 2.723090 -2.915978 0.545528 28 8 0 -7.179079 4.214603 -0.772061 29 8 0 -4.346857 0.711458 -1.505439 30 8 0 2.307323 2.362261 1.746495 31 8 0 -0.022395 0.821441 -0.423534 32 8 0 2.181835 -1.787426 -1.750569 33 8 0 5.070229 -0.887082 0.012206 34 8 0 -4.447294 -0.874416 1.121079 35 8 0 -1.535959 -0.723183 1.104156 36 8 0 2.902103 -0.344853 0.300301 37 8 0 0.734546 -1.511187 0.479509 38 15 0 -0.116810 -0.104157 0.728003 39 15 0 2.146537 -1.667023 -0.280549 40 1 0 0.618386 3.000662 -0.505362 41 1 0 0.885421 4.267077 0.709865 42 1 0 1.787165 4.312149 -0.833821 43 1 0 -8.468589 2.582360 0.958612 44 1 0 -7.669903 0.260121 1.332699 45 1 0 7.307980 -1.890108 0.872525 46 1 0 8.241129 -1.619559 -0.624178 47 1 0 -1.703820 -2.262390 -0.282923 48 1 0 -2.549239 -0.737003 -0.713603 49 1 0 6.247205 -0.597492 -1.679285 50 1 0 -3.256342 -2.438378 1.717479 51 1 0 4.487618 1.406134 1.279536 52 1 0 6.992451 0.622637 1.037365 53 1 0 -3.776941 -3.476319 -0.813466 54 1 0 5.812623 1.923464 -1.445823 55 1 0 -4.866982 -1.481260 -1.587844 56 1 0 -6.450585 -1.381286 0.995222 57 1 0 3.941938 0.070467 -1.429301 58 1 0 -5.257022 2.980125 -1.747912 59 1 0 3.422679 2.695217 -1.170788 60 1 0 7.292929 -3.716938 -0.667043 61 1 0 8.361551 1.875969 -0.419394 62 1 0 -4.518625 -4.439619 1.149477 63 1 0 5.681633 3.662859 0.233232 64 1 0 -6.924607 -2.123071 -1.926503 65 1 0 1.001777 1.172222 2.065469 66 1 0 3.525065 -3.256634 0.109868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1699957 0.0350644 0.0306217 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5419.2703375051 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98207222 A.U. after 12 cycles Convg = 0.3222D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006714814 RMS 0.000863406 Step number 29 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.24D-01 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00256 0.00269 0.00384 0.00443 Eigenvalues --- 0.00522 0.00562 0.00745 0.00806 0.01276 Eigenvalues --- 0.01350 0.01367 0.01426 0.01553 0.01587 Eigenvalues --- 0.01807 0.02028 0.02125 0.02432 0.02513 Eigenvalues --- 0.02625 0.02658 0.02669 0.02691 0.02746 Eigenvalues --- 0.02803 0.02815 0.02878 0.03011 0.03092 Eigenvalues --- 0.03284 0.03614 0.03714 0.03921 0.04004 Eigenvalues --- 0.04261 0.04305 0.04509 0.04688 0.04771 Eigenvalues --- 0.04838 0.05134 0.05186 0.05279 0.05321 Eigenvalues --- 0.05361 0.05487 0.05566 0.05609 0.05691 Eigenvalues --- 0.05724 0.05773 0.05953 0.06017 0.06026 Eigenvalues --- 0.06054 0.06164 0.06704 0.07081 0.07126 Eigenvalues --- 0.07622 0.07672 0.07917 0.08214 0.08498 Eigenvalues --- 0.08873 0.09356 0.09783 0.10896 0.11284 Eigenvalues --- 0.11516 0.11963 0.12930 0.12980 0.13579 Eigenvalues --- 0.13664 0.13748 0.13947 0.14773 0.15144 Eigenvalues --- 0.15418 0.15784 0.15966 0.15980 0.15996 Eigenvalues --- 0.16000 0.16003 0.16006 0.16017 0.16026 Eigenvalues --- 0.16042 0.16136 0.16257 0.16431 0.16458 Eigenvalues --- 0.17039 0.17355 0.17586 0.18233 0.18833 Eigenvalues --- 0.18923 0.19502 0.19794 0.20089 0.20438 Eigenvalues --- 0.21072 0.21682 0.21937 0.22039 0.22386 Eigenvalues --- 0.22412 0.23031 0.23449 0.24177 0.24318 Eigenvalues --- 0.24627 0.24822 0.24990 0.25037 0.25340 Eigenvalues --- 0.25598 0.26175 0.26400 0.26682 0.27287 Eigenvalues --- 0.27492 0.27856 0.28099 0.28771 0.32262 Eigenvalues --- 0.33598 0.33705 0.33869 0.34045 0.34109 Eigenvalues --- 0.34136 0.34209 0.34224 0.34239 0.34256 Eigenvalues --- 0.34319 0.34538 0.34576 0.34627 0.34725 Eigenvalues --- 0.34852 0.36757 0.38314 0.38725 0.38996 Eigenvalues --- 0.39181 0.39449 0.41501 0.41596 0.41701 Eigenvalues --- 0.41868 0.42000 0.43217 0.45305 0.48408 Eigenvalues --- 0.48828 0.49272 0.50843 0.51113 0.51337 Eigenvalues --- 0.51401 0.51433 0.51506 0.52874 0.54163 Eigenvalues --- 0.55254 0.56530 0.58137 0.60782 0.61189 Eigenvalues --- 0.62528 0.64046 0.65546 0.73040 0.75903 Eigenvalues --- 0.78765 0.92191 0.92557 0.93491 0.93991 Eigenvalues --- 0.95189 0.96228 0.96918 0.99339 0.99690 Eigenvalues --- 1.01703 6.107991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.014 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: -0.09138 1.64781 -0.11786 -0.80052 -0.20685 DIIS coeff's: 0.24023 -0.07713 0.58097 -0.25796 0.17405 DIIS coeff's: -0.02941 -0.02967 -0.04765 -0.15494 0.13499 DIIS coeff's: 0.39576 -0.58137 0.16778 0.00501 -0.01226 DIIS coeff's: 0.01537 -0.06346 0.10849 Cosine: 0.016 > 0.000 Length: 4.586 GDIIS step was calculated using 23 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.02993550 RMS(Int)= 0.00050707 Iteration 2 RMS(Cart)= 0.00045210 RMS(Int)= 0.00037815 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00037815 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85567 0.00014 -0.00144 0.00094 -0.00051 2.85516 R2 2.07188 0.00003 0.00057 -0.00008 0.00048 2.07237 R3 2.06318 0.00011 0.00048 -0.00060 -0.00013 2.06305 R4 2.06826 0.00015 0.00039 -0.00026 0.00013 2.06839 R5 2.54997 -0.00008 -0.00008 -0.00003 -0.00010 2.54987 R6 2.74841 0.00032 0.00016 0.00012 0.00030 2.74871 R7 2.04370 0.00012 -0.00003 0.00015 0.00012 2.04382 R8 2.61683 0.00002 -0.00039 0.00037 -0.00002 2.61681 R9 2.04888 0.00006 -0.00000 0.00007 0.00007 2.04895 R10 2.86911 0.00006 -0.00025 0.00019 -0.00007 2.86904 R11 2.68877 0.00011 -0.00079 0.00057 -0.00022 2.68854 R12 2.08153 -0.00007 0.00008 -0.00005 0.00003 2.08156 R13 2.07488 0.00001 0.00041 -0.00039 0.00002 2.07490 R14 2.87712 0.00007 -0.00019 0.00005 -0.00015 2.87698 R15 2.73471 0.00004 -0.00062 0.00013 -0.00049 2.73422 R16 2.07214 -0.00005 0.00023 -0.00031 -0.00008 2.07206 R17 2.06440 -0.00001 0.00000 -0.00004 -0.00004 2.06436 R18 2.66909 -0.00001 -0.00005 0.00009 0.00003 2.66912 R19 2.30419 -0.00017 -0.00002 -0.00007 -0.00009 2.30410 R20 2.60936 0.00053 -0.00022 0.00053 0.00029 2.60965 R21 2.65156 0.00058 0.00048 0.00009 0.00055 2.65211 R22 2.31042 -0.00102 0.00001 -0.00034 -0.00033 2.31009 R23 2.89985 0.00048 -0.00055 0.00063 0.00019 2.90004 R24 2.70176 -0.00013 0.00195 -0.00118 0.00079 2.70255 R25 2.08091 -0.00001 0.00007 -0.00014 -0.00008 2.08083 R26 2.92141 0.00024 -0.00070 0.00037 0.00062 2.92204 R27 2.72276 -0.00008 -0.00036 -0.00018 -0.00033 2.72244 R28 2.07237 0.00002 0.00026 0.00005 0.00030 2.07268 R29 2.89987 0.00025 -0.00097 -0.00004 -0.00105 2.89882 R30 2.90221 -0.00151 0.00124 -0.00123 -0.00010 2.90211 R31 2.76056 -0.00025 0.00116 -0.00038 0.00077 2.76134 R32 2.06498 -0.00013 -0.00087 0.00071 -0.00016 2.06482 R33 2.89618 0.00008 -0.00241 0.00198 -0.00041 2.89577 R34 2.67767 0.00011 0.00069 -0.00142 -0.00073 2.67694 R35 2.08258 -0.00003 0.00004 0.00014 0.00017 2.08276 R36 2.89918 -0.00035 -0.00043 -0.00052 -0.00055 2.89862 R37 2.68007 0.00006 0.00009 -0.00063 -0.00054 2.67952 R38 2.07648 0.00002 0.00021 -0.00005 0.00015 2.07663 R39 2.68246 -0.00005 -0.00129 0.00056 -0.00074 2.68172 R40 2.08973 -0.00000 0.00081 -0.00015 0.00066 2.09039 R41 2.92046 -0.00022 0.00060 -0.00018 -0.00036 2.92010 R42 2.66902 -0.00063 -0.00005 -0.00050 -0.00055 2.66847 R43 2.06284 0.00042 -0.00002 0.00013 0.00011 2.06295 R44 2.77744 -0.00087 -0.00093 0.00001 -0.00092 2.77652 R45 2.66766 0.00048 0.00143 -0.00019 0.00041 2.66807 R46 2.07154 0.00001 0.00054 -0.00049 0.00005 2.07159 R47 2.66680 -0.00046 -0.00162 0.00059 -0.00104 2.66576 R48 2.65966 -0.00154 0.00121 -0.00192 -0.00072 2.65895 R49 2.08058 0.00003 0.00061 -0.00038 0.00023 2.08081 R50 2.59511 0.00149 -0.00118 0.00174 0.00056 2.59566 R51 2.33000 0.00066 0.00039 -0.00009 0.00030 2.33030 R52 1.91636 0.00014 0.00002 0.00011 0.00013 1.91649 R53 1.91606 0.00018 -0.00015 0.00035 0.00020 1.91626 R54 1.83076 -0.00003 0.00001 -0.00004 -0.00003 1.83073 R55 1.83694 -0.00009 0.00007 0.00004 0.00011 1.83705 R56 1.83221 0.00002 0.00005 -0.00001 0.00004 1.83225 R57 1.83574 -0.00008 0.00127 -0.00085 0.00042 1.83616 R58 1.83050 -0.00006 0.00001 -0.00005 -0.00004 1.83046 R59 2.98153 0.00367 -0.00116 0.00122 0.00006 2.98159 R60 1.88208 -0.00136 0.00179 -0.00061 0.00118 1.88326 R61 3.03224 0.00086 0.00070 -0.00017 0.00053 3.03277 R62 1.84092 0.00065 -0.00156 0.00135 -0.00021 1.84071 R63 2.79761 -0.00083 -0.00001 0.00004 0.00003 2.79764 R64 2.78804 -0.00017 0.00005 -0.00006 -0.00001 2.78803 R65 3.01094 -0.00047 0.00012 -0.00106 -0.00094 3.01000 R66 3.07996 -0.00071 -0.00198 0.00210 0.00012 3.08008 R67 3.14302 -0.00140 -0.00071 0.00142 0.00071 3.14374 R68 3.04457 -0.00265 -0.00225 -0.00173 -0.00398 3.04059 A1 1.87579 0.00017 -0.00695 0.00473 -0.00221 1.87358 A2 1.90156 -0.00005 0.00167 -0.00109 0.00058 1.90214 A3 1.96810 0.00000 0.00269 -0.00222 0.00047 1.96857 A4 1.89288 0.00003 0.00187 -0.00210 -0.00023 1.89264 A5 1.90798 0.00002 0.00192 -0.00060 0.00132 1.90930 A6 1.91581 -0.00016 -0.00130 0.00131 0.00000 1.91581 A7 2.09400 0.00015 0.00042 -0.00008 0.00034 2.09434 A8 2.12052 -0.00003 -0.00014 0.00014 -0.00000 2.12052 A9 2.06861 -0.00012 -0.00027 -0.00007 -0.00034 2.06827 A10 2.16298 -0.00020 -0.00080 0.00024 -0.00057 2.16241 A11 2.12399 0.00023 0.00105 -0.00022 0.00083 2.12483 A12 1.99620 -0.00003 -0.00025 -0.00002 -0.00027 1.99593 A13 1.88285 -0.00024 0.00197 -0.00175 0.00022 1.88307 A14 1.89914 0.00006 -0.00121 0.00123 0.00002 1.89916 A15 1.88515 0.00014 -0.00112 0.00075 -0.00037 1.88479 A16 1.94347 0.00007 0.00137 -0.00106 0.00030 1.94378 A17 1.95890 -0.00000 -0.00098 0.00085 -0.00013 1.95877 A18 1.89269 -0.00003 -0.00013 0.00007 -0.00006 1.89263 A19 1.86766 -0.00005 0.00036 -0.00030 0.00007 1.86772 A20 1.91805 0.00013 0.00118 -0.00056 0.00063 1.91868 A21 1.94491 -0.00017 -0.00153 0.00052 -0.00101 1.94390 A22 1.89957 -0.00003 0.00040 -0.00015 0.00026 1.89983 A23 1.90714 0.00008 0.00004 -0.00026 -0.00023 1.90692 A24 1.92512 0.00004 -0.00041 0.00070 0.00029 1.92541 A25 1.96194 0.00011 0.00011 0.00003 0.00014 1.96208 A26 2.21785 -0.00007 -0.00016 -0.00001 -0.00016 2.21769 A27 2.10338 -0.00004 0.00004 -0.00003 0.00002 2.10341 A28 1.99274 -0.00025 -0.00032 0.00004 -0.00023 1.99251 A29 2.13061 0.00075 0.00017 0.00039 0.00070 2.13131 A30 2.15974 -0.00051 -0.00031 -0.00032 -0.00050 2.15924 A31 1.97326 0.00022 -0.00274 0.00187 -0.00079 1.97247 A32 1.86914 0.00003 0.00458 -0.00399 0.00065 1.86979 A33 1.89774 -0.00013 -0.00178 0.00182 0.00001 1.89775 A34 1.89027 -0.00043 0.00134 -0.00029 0.00092 1.89119 A35 1.91397 0.00015 -0.00112 0.00073 -0.00037 1.91359 A36 1.91875 0.00017 -0.00013 -0.00029 -0.00040 1.91835 A37 1.99680 0.00005 0.00163 -0.00070 0.00005 1.99686 A38 1.93426 -0.00022 -0.00080 0.00070 -0.00095 1.93331 A39 1.88737 0.00010 0.00054 -0.00054 0.00054 1.88791 A40 1.84716 0.00016 -0.00238 0.00079 0.00066 1.84781 A41 1.92140 -0.00016 -0.00183 0.00124 -0.00100 1.92040 A42 1.87329 0.00006 0.00293 -0.00153 0.00073 1.87402 A43 1.89517 -0.00005 0.00251 -0.00239 -0.00026 1.89491 A44 1.92628 -0.00044 -0.00288 0.00180 -0.00095 1.92533 A45 1.92486 0.00038 -0.00067 0.00096 0.00038 1.92524 A46 1.96762 0.00047 0.00146 -0.00066 0.00102 1.96864 A47 1.88131 -0.00066 -0.00004 -0.00028 -0.00028 1.88102 A48 1.86807 0.00030 -0.00039 0.00061 0.00013 1.86819 A49 1.91959 -0.00010 -0.00209 0.00238 0.00014 1.91973 A50 1.89800 0.00019 0.00033 -0.00081 -0.00043 1.89757 A51 1.89552 -0.00016 0.00078 -0.00059 0.00023 1.89575 A52 1.93111 0.00008 0.00080 -0.00095 -0.00010 1.93101 A53 1.88120 -0.00000 -0.00072 0.00047 -0.00021 1.88099 A54 1.93817 -0.00001 0.00085 -0.00044 0.00039 1.93855 A55 1.77656 -0.00003 -0.00506 0.00199 0.00000 1.77657 A56 1.94317 0.00007 0.00205 -0.00153 -0.00010 1.94308 A57 1.96621 -0.00009 0.00056 0.00041 -0.00001 1.96620 A58 1.87772 -0.00012 0.00141 -0.00178 -0.00111 1.87661 A59 1.94820 0.00015 0.00109 0.00102 0.00100 1.94919 A60 1.94379 0.00001 -0.00040 -0.00005 0.00016 1.94395 A61 1.94308 0.00016 0.00173 -0.00148 0.00009 1.94317 A62 1.96625 0.00001 0.00387 -0.00012 0.00371 1.96996 A63 1.90248 -0.00021 -0.00023 0.00041 0.00016 1.90263 A64 1.86262 -0.00007 -0.00462 0.00029 -0.00409 1.85852 A65 1.87035 -0.00014 -0.00120 0.00103 -0.00014 1.87020 A66 1.91648 0.00025 0.00019 -0.00008 0.00005 1.91652 A67 1.75649 0.00007 -0.00331 0.00170 0.00006 1.75655 A68 1.96430 -0.00007 0.00119 -0.00029 0.00016 1.96446 A69 1.89346 0.00003 0.00001 -0.00041 -0.00059 1.89287 A70 1.97301 0.00014 0.00148 0.00006 0.00083 1.97384 A71 1.91486 -0.00024 -0.00014 -0.00108 -0.00144 1.91342 A72 1.95135 0.00006 0.00036 0.00010 0.00080 1.95215 A73 2.03373 -0.00068 0.00043 -0.00062 -0.00052 2.03321 A74 1.86641 0.00010 -0.00222 0.00138 -0.00024 1.86617 A75 1.87495 0.00028 0.00020 0.00048 0.00070 1.87565 A76 1.91706 0.00015 -0.00019 -0.00092 -0.00160 1.91546 A77 1.84004 0.00024 0.00029 0.00056 0.00096 1.84100 A78 1.93120 -0.00008 0.00180 -0.00095 0.00084 1.93205 A79 1.92875 0.00039 -0.00021 -0.00035 -0.00096 1.92779 A80 1.89542 -0.00348 -0.00526 0.00260 -0.00238 1.89305 A81 1.94684 0.00065 -0.00008 -0.00018 -0.00021 1.94663 A82 1.85279 0.00090 0.00497 -0.00180 0.00325 1.85604 A83 1.92032 -0.00032 0.00115 -0.00087 0.00037 1.92070 A84 1.91720 0.00185 -0.00058 0.00057 0.00005 1.91724 A85 2.01842 -0.00134 0.00132 -0.00025 0.00107 2.01949 A86 2.14398 -0.00040 -0.00061 0.00152 0.00091 2.14490 A87 2.12078 0.00174 -0.00073 -0.00126 -0.00198 2.11880 A88 2.25243 -0.00010 -0.00016 -0.00004 -0.00021 2.25222 A89 2.02890 0.00004 -0.00032 0.00019 -0.00009 2.02882 A90 2.00181 0.00006 0.00040 -0.00016 0.00030 2.00210 A91 2.13783 0.00173 -0.00223 0.00061 -0.00277 2.13507 A92 2.03571 -0.00016 0.00097 -0.00057 -0.00090 2.03481 A93 2.02535 -0.00150 0.00017 -0.00033 -0.00131 2.02404 A94 2.10128 0.00029 0.00083 -0.00025 0.00055 2.10183 A95 2.07154 0.00173 0.00347 -0.00010 0.00338 2.07492 A96 2.10004 -0.00201 -0.00350 -0.00027 -0.00372 2.09632 A97 1.87909 0.00008 -0.00055 0.00042 -0.00013 1.87896 A98 1.85560 0.00007 0.00152 -0.00175 -0.00023 1.85537 A99 1.88495 0.00006 0.00019 0.00033 0.00051 1.88546 A100 1.88150 -0.00030 -0.00076 0.00025 -0.00051 1.88098 A101 1.87650 0.00010 -0.00016 0.00011 -0.00005 1.87644 A102 1.95843 0.00096 0.00050 -0.00108 -0.00058 1.95785 A103 1.91532 -0.00048 -0.00074 -0.00074 -0.00147 1.91385 A104 1.98610 -0.00005 -0.00232 0.00133 -0.00120 1.98490 A105 1.92434 -0.00033 -0.00379 0.00047 -0.00045 1.92389 A106 2.08974 -0.00037 -0.00098 -0.00015 -0.00113 2.08861 A107 2.05386 0.00671 0.00665 -0.00476 0.00190 2.05576 A108 2.21545 -0.00643 0.01392 -0.00497 0.00896 2.22440 A109 2.06009 -0.00012 0.00221 -0.00143 0.00072 2.06080 A110 1.75578 0.00058 -0.00073 -0.00139 -0.00211 1.75367 A111 1.83441 -0.00067 0.00359 0.00195 0.00552 1.83993 A112 2.07527 0.00019 -0.00244 0.00268 0.00030 2.07557 A113 1.96066 -0.00050 -0.00215 -0.00117 -0.00326 1.95740 A114 1.73404 0.00062 -0.00028 -0.00044 -0.00063 1.73341 A115 2.02733 -0.00018 -0.00573 0.00492 -0.00082 2.02651 A116 1.85603 0.00055 0.00742 -0.00510 0.00231 1.85834 A117 1.71866 0.00124 -0.00414 0.00396 -0.00021 1.71845 A118 1.99347 0.00177 0.00050 -0.00162 -0.00109 1.99238 A119 2.09314 0.00140 0.00414 -0.00151 0.00264 2.09578 A120 1.73118 -0.00550 -0.00145 -0.00136 -0.00282 1.72836 D1 1.63336 -0.00008 0.01992 -0.02537 -0.00548 1.62788 D2 -1.51019 0.00035 0.01838 -0.02276 -0.00436 -1.51455 D3 -2.60218 0.00002 0.01921 -0.02585 -0.00666 -2.60885 D4 0.53745 0.00045 0.01767 -0.02323 -0.00554 0.53191 D5 -0.47057 -0.00022 0.02054 -0.02644 -0.00592 -0.47649 D6 2.66906 0.00020 0.01900 -0.02383 -0.00480 2.66426 D7 -0.02608 0.00001 0.00160 -0.00157 0.00000 -0.02608 D8 3.12280 0.00002 0.00032 -0.00001 0.00026 3.12306 D9 3.12688 0.00002 0.00066 -0.00003 0.00063 3.12751 D10 -0.00743 0.00004 -0.00062 0.00153 0.00089 -0.00654 D11 -0.00095 0.00003 0.00046 -0.00043 0.00004 -0.00092 D12 -3.13859 -0.00009 -0.00050 0.00023 -0.00025 -3.13884 D13 3.12961 0.00001 0.00137 -0.00192 -0.00057 3.12904 D14 -0.00802 -0.00010 0.00041 -0.00126 -0.00085 -0.00888 D15 0.05111 0.00005 -0.00258 0.00225 -0.00031 0.05080 D16 3.03931 -0.00008 0.00345 -0.00244 0.00090 3.04021 D17 -3.09729 0.00003 -0.00136 0.00079 -0.00054 -3.09784 D18 -0.10909 -0.00010 0.00467 -0.00390 0.00066 -0.10842 D19 -3.12389 -0.00019 0.02769 -0.02183 0.00582 -3.11807 D20 1.07867 0.00020 0.02462 -0.01994 0.00472 1.08339 D21 -0.99389 0.00005 0.02319 -0.01836 0.00483 -0.98907 D22 1.04857 -0.00018 0.02558 -0.02023 0.00532 1.05388 D23 -1.03206 0.00021 0.02252 -0.01834 0.00421 -1.02785 D24 -3.10463 0.00007 0.02109 -0.01675 0.00432 -3.10030 D25 -1.00271 -0.00025 0.02701 -0.02139 0.00558 -0.99713 D26 -3.08334 0.00014 0.02394 -0.01950 0.00448 -3.07886 D27 1.12728 -0.00001 0.02251 -0.01792 0.00459 1.13187 D28 2.99801 0.00008 0.01640 -0.01380 0.00260 3.00061 D29 -1.20237 0.00005 0.01697 -0.01403 0.00294 -1.19943 D30 0.92326 0.00006 0.01709 -0.01410 0.00299 0.92625 D31 -2.97401 0.00004 -0.00069 0.00328 0.00338 -2.97064 D32 1.22262 -0.00004 0.00181 0.00222 0.00319 1.22581 D33 -0.82616 -0.00005 -0.00155 0.00400 0.00252 -0.82364 D34 -0.91416 0.00005 0.00065 0.00263 0.00407 -0.91010 D35 -3.00071 -0.00003 0.00316 0.00158 0.00388 -2.99683 D36 1.23369 -0.00004 -0.00020 0.00335 0.00321 1.23691 D37 1.22528 0.00007 -0.00008 0.00349 0.00419 1.22946 D38 -0.86127 -0.00001 0.00242 0.00243 0.00400 -0.85727 D39 -2.91005 -0.00002 -0.00094 0.00421 0.00333 -2.90672 D40 3.08975 -0.00001 -0.00047 -0.00469 -0.00516 3.08459 D41 1.01786 -0.00012 -0.00231 -0.00378 -0.00608 1.01178 D42 -1.08536 -0.00020 -0.00207 -0.00439 -0.00646 -1.09182 D43 0.00327 -0.00012 -0.00176 0.00200 0.00027 0.00354 D44 -3.12781 -0.00007 -0.00287 0.00306 0.00021 -3.12760 D45 3.14120 -0.00002 -0.00087 0.00139 0.00053 -3.14145 D46 0.01012 0.00003 -0.00198 0.00244 0.00047 0.01059 D47 0.01926 0.00016 0.00086 -0.00141 -0.00057 0.01870 D48 -3.13271 0.00011 0.00194 -0.00246 -0.00051 -3.13322 D49 -3.13666 -0.00037 -0.00844 0.00638 -0.00206 -3.13872 D50 -0.00545 -0.00042 -0.00736 0.00534 -0.00200 -0.00745 D51 -0.04453 -0.00012 0.00130 -0.00076 0.00053 -0.04400 D52 -3.03022 -0.00032 -0.00519 0.00399 -0.00132 -3.03154 D53 3.11166 0.00041 0.01069 -0.00871 0.00204 3.11371 D54 0.12597 0.00021 0.00420 -0.00396 0.00019 0.12616 D55 -3.05317 0.00018 -0.00802 0.00930 0.00129 -3.05188 D56 1.11283 0.00003 -0.00793 0.00952 0.00160 1.11443 D57 -0.99834 0.00002 -0.00962 0.01089 0.00125 -0.99709 D58 -0.98478 0.00005 -0.00307 0.00527 0.00223 -0.98255 D59 -3.10196 -0.00010 -0.00298 0.00549 0.00253 -3.09942 D60 1.07006 -0.00010 -0.00468 0.00686 0.00219 1.07224 D61 1.10914 0.00009 -0.00308 0.00517 0.00208 1.11122 D62 -1.00804 -0.00007 -0.00299 0.00539 0.00239 -1.00565 D63 -3.11921 -0.00007 -0.00468 0.00676 0.00204 -3.11717 D64 -3.04334 0.00036 0.00484 -0.00501 -0.00020 -3.04354 D65 1.10648 0.00033 0.00465 -0.00475 -0.00016 1.10632 D66 -0.98444 0.00031 0.00526 -0.00529 -0.00003 -0.98447 D67 -1.60769 0.00006 0.00511 -0.00734 -0.00209 -1.60978 D68 2.67909 0.00018 0.00512 -0.00571 -0.00078 2.67831 D69 0.48099 0.00018 0.00355 -0.00474 -0.00091 0.48008 D70 0.52704 -0.00007 0.00342 -0.00633 -0.00279 0.52425 D71 -1.46936 0.00005 0.00343 -0.00470 -0.00148 -1.47085 D72 2.61572 0.00005 0.00186 -0.00373 -0.00161 2.61411 D73 2.54613 0.00001 0.00462 -0.00708 -0.00207 2.54406 D74 0.54973 0.00013 0.00463 -0.00545 -0.00077 0.54897 D75 -1.64837 0.00013 0.00306 -0.00448 -0.00089 -1.64927 D76 1.99661 0.00021 0.00220 0.00237 0.00442 2.00103 D77 -0.17758 0.00017 0.00223 0.00228 0.00450 -0.17308 D78 -2.22920 0.00025 0.00408 0.00119 0.00498 -2.22422 D79 -0.90702 0.00049 0.00297 -0.00434 -0.00124 -0.90826 D80 -2.99875 0.00046 0.00483 -0.00359 0.00140 -2.99735 D81 1.15255 0.00028 0.00240 -0.00370 -0.00126 1.15128 D82 -3.07194 0.00022 0.00130 -0.00309 -0.00171 -3.07365 D83 1.11951 0.00019 0.00317 -0.00233 0.00093 1.12044 D84 -1.01238 0.00001 0.00073 -0.00245 -0.00174 -1.01412 D85 1.15077 -0.00011 0.00403 -0.00555 -0.00152 1.14925 D86 -0.94096 -0.00014 0.00589 -0.00480 0.00112 -0.93984 D87 -3.07285 -0.00032 0.00346 -0.00491 -0.00154 -3.07440 D88 0.97168 -0.00005 -0.00271 0.00635 0.00361 0.97529 D89 2.99737 -0.00077 0.00009 0.00551 0.00561 3.00298 D90 -1.17050 -0.00036 -0.00390 0.00784 0.00396 -1.16654 D91 3.11177 -0.00033 -0.00358 0.00650 0.00289 3.11466 D92 -1.14573 -0.00105 -0.00079 0.00566 0.00489 -1.14083 D93 0.96959 -0.00064 -0.00477 0.00799 0.00324 0.97284 D94 -1.11358 -0.00011 -0.00324 0.00670 0.00346 -1.11012 D95 0.91211 -0.00082 -0.00044 0.00585 0.00546 0.91757 D96 3.02743 -0.00042 -0.00443 0.00818 0.00381 3.03124 D97 -2.61039 -0.00157 -0.01271 -0.00800 -0.02082 -2.63121 D98 0.97822 -0.00134 -0.00101 -0.00718 -0.00826 0.96996 D99 1.55023 -0.00153 -0.01484 -0.00576 -0.02051 1.52972 D100 -1.14434 -0.00129 -0.00314 -0.00494 -0.00795 -1.15229 D101 -0.51538 -0.00118 -0.01537 -0.00543 -0.02083 -0.53620 D102 3.07324 -0.00095 -0.00367 -0.00461 -0.00827 3.06497 D103 0.93298 -0.00041 -0.00159 -0.00008 -0.00179 0.93119 D104 3.08508 -0.00035 0.00106 -0.00095 0.00014 3.08522 D105 -1.14587 -0.00016 -0.00154 -0.00038 -0.00194 -1.14781 D106 3.03022 -0.00020 -0.00204 -0.00016 -0.00230 3.02793 D107 -1.10086 -0.00013 0.00060 -0.00103 -0.00037 -1.10123 D108 0.95138 0.00006 -0.00200 -0.00046 -0.00245 0.94893 D109 -1.13072 -0.00016 -0.00096 -0.00098 -0.00201 -1.13273 D110 1.02138 -0.00010 0.00169 -0.00185 -0.00009 1.02130 D111 3.07362 0.00009 -0.00091 -0.00127 -0.00217 3.07146 D112 3.00758 0.00005 -0.01404 -0.00434 -0.01845 2.98914 D113 0.89747 0.00001 -0.01217 -0.00617 -0.01828 0.87919 D114 -1.19085 -0.00003 -0.01235 -0.00585 -0.01820 -1.20905 D115 -0.64274 -0.00000 -0.00703 0.00766 0.00035 -0.64239 D116 -2.74785 -0.00018 -0.00734 0.00672 -0.00075 -2.74860 D117 1.36669 -0.00022 -0.00865 0.00708 -0.00145 1.36524 D118 1.40160 0.00002 -0.00626 0.00615 -0.00020 1.40140 D119 -0.70351 -0.00015 -0.00657 0.00521 -0.00129 -0.70481 D120 -2.87216 -0.00020 -0.00788 0.00557 -0.00199 -2.87415 D121 -2.74410 0.00005 -0.00517 0.00553 -0.00011 -2.74422 D122 1.43397 -0.00013 -0.00548 0.00459 -0.00121 1.43277 D123 -0.73467 -0.00017 -0.00679 0.00495 -0.00191 -0.73658 D124 -1.23173 0.00015 0.01934 -0.00065 0.02004 -1.21168 D125 3.11892 0.00021 0.02338 -0.00129 0.02068 3.13960 D126 0.97872 0.00009 0.02136 -0.00134 0.02008 0.99880 D127 -0.78871 -0.00024 0.08803 -0.00146 0.08648 -0.70223 D128 -2.92634 -0.00040 0.08655 0.00026 0.08689 -2.83946 D129 1.33526 -0.00032 0.09033 -0.00107 0.08926 1.42452 D130 2.71931 -0.00002 0.00677 -0.00721 -0.00015 2.71916 D131 0.56795 0.00017 0.00868 -0.00666 0.00249 0.57044 D132 -1.50575 0.00006 0.00762 -0.00653 0.00127 -1.50449 D133 -1.46499 0.00001 0.00685 -0.00650 0.00046 -1.46453 D134 2.66682 0.00020 0.00876 -0.00596 0.00311 2.66993 D135 0.59313 0.00009 0.00770 -0.00582 0.00188 0.59501 D136 0.72601 -0.00000 0.00831 -0.00716 0.00101 0.72702 D137 -1.42535 0.00019 0.01022 -0.00662 0.00366 -1.42170 D138 2.78413 0.00008 0.00916 -0.00648 0.00243 2.78656 D139 -2.71311 0.00007 -0.00013 -0.00264 -0.00218 -2.71528 D140 1.59447 -0.00007 0.00233 -0.00462 -0.00289 1.59158 D141 -0.57677 0.00010 0.00107 -0.00331 -0.00224 -0.57900 D142 2.31666 0.00028 0.00542 0.00087 0.00611 2.32277 D143 -0.97821 0.00035 0.01165 -0.00381 0.00769 -0.97051 D144 -1.84159 0.00004 0.00247 0.00151 0.00412 -1.83747 D145 1.14673 0.00012 0.00870 -0.00317 0.00570 1.15244 D146 0.23956 0.00016 0.00462 0.00022 0.00483 0.24438 D147 -3.05531 0.00024 0.01085 -0.00446 0.00642 -3.04890 D148 -0.24942 -0.00016 -0.00684 0.00283 -0.00432 -0.25374 D149 -2.47143 0.00052 -0.00569 0.00327 -0.00246 -2.47389 D150 1.78739 0.00019 -0.00692 0.00369 -0.00317 1.78422 D151 -1.11568 -0.00070 0.00036 -0.00285 -0.00231 -1.11799 D152 3.11542 0.00272 0.00370 -0.00472 -0.00085 3.11457 D153 1.04189 0.00016 0.00084 -0.00391 -0.00298 1.03891 D154 2.95472 0.00022 -0.00424 0.01152 0.00737 2.96208 D155 -1.25431 -0.00063 -0.00456 0.01148 0.00677 -1.24754 D156 0.82128 0.00049 -0.00066 0.00972 0.00911 0.83039 D157 -2.92889 -0.00117 0.00868 0.00523 0.01360 -2.91529 D158 -0.23187 -0.00108 -0.00336 0.00435 0.00121 -0.23066 D159 0.21464 -0.00158 0.01006 0.00265 0.01249 0.22712 D160 2.91166 -0.00150 -0.00199 0.00178 0.00010 2.91176 D161 -0.40660 0.00010 -0.04428 -0.00095 -0.04515 -0.45175 D162 -2.69389 -0.00056 -0.04187 -0.00230 -0.04423 -2.73812 D163 1.79488 -0.00124 -0.04237 -0.00188 -0.04427 1.75061 D164 0.70632 0.00092 -0.08578 0.08466 -0.00110 0.70522 D165 -1.53356 -0.00180 -0.08846 0.08747 -0.00098 -1.53454 D166 2.96528 0.00352 -0.08707 0.08870 0.00159 2.96687 D167 -3.05754 0.00022 -0.01559 0.00986 -0.00576 -3.06330 D168 0.94790 -0.00026 -0.01620 0.01111 -0.00507 0.94283 D169 -1.18259 -0.00019 -0.01214 0.01147 -0.00065 -1.18324 D170 1.60142 -0.00064 0.00146 -0.01229 -0.01085 1.59057 D171 -0.65819 -0.00218 0.00257 -0.01342 -0.01084 -0.66903 D172 -2.90659 -0.00103 -0.00183 -0.00967 -0.01149 -2.91809 D173 -1.61657 0.00215 -0.01351 0.01152 -0.00208 -1.61865 D174 0.64510 0.00114 -0.00974 0.01035 0.00076 0.64586 D175 2.85599 0.00149 -0.01354 0.01268 -0.00093 2.85506 D176 2.59878 -0.00108 0.03158 -0.01774 0.01382 2.61261 D177 -1.47007 0.00058 0.02310 -0.00894 0.01421 -1.45586 D178 0.71040 -0.00077 0.02516 -0.01305 0.01207 0.72247 Item Value Threshold Converged? Maximum Force 0.006715 0.002500 NO RMS Force 0.000863 0.001667 YES Maximum Displacement 0.135898 0.010000 NO RMS Displacement 0.029929 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403643 3.663342 -0.072114 2 6 0 -7.636874 2.168291 0.440288 3 6 0 -7.194780 0.910785 0.649895 4 6 0 7.232852 -1.848145 -0.213976 5 6 0 -2.302345 -1.401126 0.097848 6 6 0 -6.948842 3.032798 -0.505737 7 6 0 -5.366280 1.114059 -0.921999 8 6 0 6.354389 -0.663857 -0.575626 9 6 0 -3.548208 -1.937059 0.789514 10 6 0 4.500109 1.451024 0.192198 11 6 0 6.897064 0.669909 -0.044885 12 6 0 -4.375023 -2.928620 -0.061456 13 6 0 5.898441 1.795049 -0.336418 14 6 0 -5.380230 -1.992861 -0.744623 15 6 0 -5.646903 -0.981247 0.392620 16 6 0 4.102736 0.066606 -0.340667 17 6 0 2.442453 2.785200 0.585545 18 7 0 -5.842843 2.396304 -1.111231 19 7 0 3.546947 2.494990 -0.177709 20 7 0 -6.114640 0.351524 -0.011983 21 8 0 6.649572 -3.014707 -0.782341 22 8 0 8.142203 0.933905 -0.666672 23 8 0 -5.111500 -3.821638 0.757497 24 8 0 6.435150 2.971400 0.248394 25 8 0 -6.545430 -2.667475 -1.170317 26 8 0 0.347354 0.473554 2.117827 27 8 0 2.705894 -2.898360 0.533710 28 8 0 -7.233380 4.183594 -0.790946 29 8 0 -4.386158 0.690558 -1.517305 30 8 0 2.321976 2.349741 1.732930 31 8 0 -0.034277 0.846400 -0.450272 32 8 0 2.176025 -1.763952 -1.761666 33 8 0 5.072085 -0.894956 0.013910 34 8 0 -4.447016 -0.863026 1.127262 35 8 0 -1.536312 -0.689011 1.097633 36 8 0 2.906796 -0.326378 0.287896 37 8 0 0.734036 -1.472860 0.470174 38 15 0 -0.121742 -0.066846 0.711649 39 15 0 2.140974 -1.643280 -0.291667 40 1 0 0.664021 3.001589 -0.538679 41 1 0 0.901658 4.255460 0.695517 42 1 0 1.828695 4.326463 -0.832136 43 1 0 -8.493504 2.561811 0.970437 44 1 0 -7.675636 0.248110 1.360708 45 1 0 7.293448 -1.923526 0.883282 46 1 0 8.240490 -1.654866 -0.604989 47 1 0 -1.699412 -2.233595 -0.283927 48 1 0 -2.560590 -0.716539 -0.713332 49 1 0 6.260018 -0.615187 -1.671623 50 1 0 -3.240065 -2.413637 1.728087 51 1 0 4.509634 1.398250 1.283536 52 1 0 7.008577 0.594125 1.048986 53 1 0 -3.761811 -3.470709 -0.794741 54 1 0 5.849704 1.911403 -1.435386 55 1 0 -4.876689 -1.489823 -1.572351 56 1 0 -6.445945 -1.393957 1.019466 57 1 0 3.964645 0.078356 -1.433028 58 1 0 -5.312572 2.952320 -1.773190 59 1 0 3.474353 2.714054 -1.165139 60 1 0 7.274893 -3.744687 -0.661333 61 1 0 8.384979 1.841501 -0.416951 62 1 0 -4.482710 -4.418303 1.191902 63 1 0 5.715926 3.620512 0.322462 64 1 0 -6.930444 -2.154534 -1.896206 65 1 0 1.020221 1.203972 2.034733 66 1 0 3.504032 -3.245612 0.096464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1711248 0.0348835 0.0305151 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5417.8579622722 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98203970 A.U. after 11 cycles Convg = 0.9301D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002916479 RMS 0.000518061 Step number 30 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.92D+00 RLast= 1.89D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00091 0.00257 0.00274 0.00405 0.00424 Eigenvalues --- 0.00556 0.00569 0.00754 0.00816 0.01274 Eigenvalues --- 0.01351 0.01373 0.01421 0.01552 0.01598 Eigenvalues --- 0.01807 0.02032 0.02122 0.02436 0.02509 Eigenvalues --- 0.02625 0.02657 0.02669 0.02695 0.02746 Eigenvalues --- 0.02799 0.02816 0.02877 0.03012 0.03090 Eigenvalues --- 0.03313 0.03609 0.03652 0.03867 0.03991 Eigenvalues --- 0.04260 0.04304 0.04521 0.04685 0.04758 Eigenvalues --- 0.04889 0.05132 0.05179 0.05276 0.05320 Eigenvalues --- 0.05358 0.05483 0.05569 0.05606 0.05690 Eigenvalues --- 0.05753 0.05766 0.05952 0.06002 0.06022 Eigenvalues --- 0.06055 0.06092 0.06704 0.07086 0.07151 Eigenvalues --- 0.07619 0.07670 0.07911 0.08200 0.08500 Eigenvalues --- 0.08752 0.09340 0.09725 0.10894 0.11276 Eigenvalues --- 0.11520 0.12035 0.12908 0.12972 0.13580 Eigenvalues --- 0.13659 0.13743 0.13939 0.14783 0.15105 Eigenvalues --- 0.15424 0.15798 0.15971 0.15980 0.15996 Eigenvalues --- 0.16000 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16047 0.16124 0.16279 0.16442 0.16589 Eigenvalues --- 0.17061 0.17326 0.17582 0.18168 0.18831 Eigenvalues --- 0.19028 0.19254 0.19906 0.20190 0.20444 Eigenvalues --- 0.21054 0.21494 0.21946 0.22039 0.22379 Eigenvalues --- 0.22400 0.23180 0.23443 0.24158 0.24320 Eigenvalues --- 0.24621 0.24817 0.24990 0.25048 0.25355 Eigenvalues --- 0.25523 0.26181 0.26670 0.26832 0.27314 Eigenvalues --- 0.27504 0.27963 0.28100 0.28764 0.31912 Eigenvalues --- 0.33525 0.33703 0.33869 0.34047 0.34105 Eigenvalues --- 0.34136 0.34208 0.34225 0.34230 0.34263 Eigenvalues --- 0.34324 0.34539 0.34576 0.34621 0.34725 Eigenvalues --- 0.34848 0.36397 0.38295 0.38758 0.38899 Eigenvalues --- 0.39176 0.39451 0.41491 0.41630 0.41689 Eigenvalues --- 0.41822 0.42082 0.43151 0.45237 0.48410 Eigenvalues --- 0.48954 0.49243 0.50806 0.51108 0.51315 Eigenvalues --- 0.51400 0.51434 0.51507 0.53176 0.54053 Eigenvalues --- 0.55289 0.56505 0.58113 0.60782 0.61179 Eigenvalues --- 0.62530 0.64050 0.65517 0.72868 0.75887 Eigenvalues --- 0.78748 0.92208 0.92507 0.93493 0.93947 Eigenvalues --- 0.95279 0.96222 0.96901 0.99347 0.99741 Eigenvalues --- 1.01626 6.248791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.34811 0.62528 0.02661 Cosine: 1.000 > 0.840 Length: 0.999 GDIIS step was calculated using 3 of the last 24 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.05292512 RMS(Int)= 0.00339278 Iteration 2 RMS(Cart)= 0.00371848 RMS(Int)= 0.00006480 Iteration 3 RMS(Cart)= 0.00006378 RMS(Int)= 0.00000617 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85516 0.00006 0.00015 0.00114 0.00129 2.85644 R2 2.07237 0.00001 -0.00018 0.00063 0.00046 2.07283 R3 2.06305 0.00012 0.00006 -0.00103 -0.00097 2.06208 R4 2.06839 0.00007 -0.00006 0.00073 0.00067 2.06907 R5 2.54987 -0.00006 0.00004 0.00009 0.00013 2.55000 R6 2.74871 0.00015 -0.00012 0.00015 0.00003 2.74874 R7 2.04382 0.00008 -0.00005 0.00007 0.00002 2.04384 R8 2.61681 -0.00013 -0.00000 0.00051 0.00051 2.61733 R9 2.04895 0.00006 -0.00003 0.00001 -0.00002 2.04893 R10 2.86904 0.00000 0.00002 0.00083 0.00085 2.86989 R11 2.68854 0.00019 0.00006 0.00194 0.00201 2.69055 R12 2.08156 -0.00007 -0.00001 -0.00005 -0.00007 2.08149 R13 2.07490 0.00002 -0.00000 -0.00058 -0.00058 2.07432 R14 2.87698 0.00012 0.00007 -0.00039 -0.00031 2.87667 R15 2.73422 0.00023 0.00020 -0.00011 0.00009 2.73431 R16 2.07206 -0.00004 0.00003 -0.00044 -0.00040 2.07166 R17 2.06436 0.00001 0.00001 0.00010 0.00010 2.06446 R18 2.66912 -0.00007 -0.00002 0.00044 0.00041 2.66954 R19 2.30410 -0.00013 0.00003 0.00014 0.00017 2.30427 R20 2.60965 0.00038 -0.00012 0.00008 -0.00004 2.60961 R21 2.65211 0.00084 -0.00020 -0.00159 -0.00179 2.65031 R22 2.31009 -0.00081 0.00012 0.00049 0.00062 2.31071 R23 2.90004 0.00016 -0.00007 -0.00025 -0.00032 2.89973 R24 2.70255 -0.00027 -0.00028 -0.00226 -0.00254 2.70001 R25 2.08083 -0.00002 0.00003 -0.00017 -0.00014 2.08069 R26 2.92204 0.00017 -0.00030 0.00152 0.00122 2.92326 R27 2.72244 0.00002 0.00015 -0.00047 -0.00031 2.72212 R28 2.07268 -0.00002 -0.00012 -0.00011 -0.00023 2.07244 R29 2.89882 0.00023 0.00043 -0.00120 -0.00077 2.89804 R30 2.90211 -0.00023 0.00006 -0.00275 -0.00269 2.89942 R31 2.76134 -0.00011 -0.00025 -0.00156 -0.00181 2.75952 R32 2.06482 -0.00002 0.00005 0.00010 0.00015 2.06497 R33 2.89577 0.00066 0.00009 0.00411 0.00420 2.89997 R34 2.67694 0.00036 0.00028 -0.00095 -0.00066 2.67628 R35 2.08276 -0.00010 -0.00007 0.00022 0.00015 2.08291 R36 2.89862 -0.00027 0.00016 -0.00031 -0.00015 2.89847 R37 2.67952 0.00033 0.00026 -0.00249 -0.00223 2.67729 R38 2.07663 -0.00001 -0.00006 0.00024 0.00018 2.07682 R39 2.68172 0.00061 0.00024 0.00135 0.00159 2.68331 R40 2.09039 -0.00020 -0.00023 -0.00039 -0.00063 2.08976 R41 2.92010 0.00003 0.00018 -0.00165 -0.00148 2.91862 R42 2.66847 -0.00046 0.00019 0.00074 0.00093 2.66940 R43 2.06295 0.00021 -0.00004 0.00028 0.00023 2.06318 R44 2.77652 -0.00038 0.00032 0.00165 0.00197 2.77849 R45 2.66807 0.00051 -0.00011 -0.00156 -0.00166 2.66640 R46 2.07159 0.00005 -0.00003 0.00042 0.00039 2.07197 R47 2.66576 -0.00045 0.00038 0.00299 0.00337 2.66913 R48 2.65895 -0.00058 0.00029 -0.00432 -0.00404 2.65491 R49 2.08081 0.00001 -0.00009 -0.00008 -0.00017 2.08064 R50 2.59566 0.00078 -0.00024 0.00353 0.00328 2.59895 R51 2.33030 0.00051 -0.00009 -0.00083 -0.00092 2.32937 R52 1.91649 0.00009 -0.00005 0.00003 -0.00002 1.91647 R53 1.91626 0.00015 -0.00007 0.00000 -0.00007 1.91619 R54 1.83073 -0.00001 0.00001 -0.00004 -0.00003 1.83071 R55 1.83705 -0.00008 -0.00004 0.00033 0.00028 1.83734 R56 1.83225 0.00004 -0.00001 -0.00013 -0.00014 1.83211 R57 1.83616 -0.00014 -0.00014 -0.00019 -0.00034 1.83583 R58 1.83046 -0.00004 0.00001 0.00022 0.00023 1.83069 R59 2.98159 0.00292 -0.00010 0.00247 0.00237 2.98395 R60 1.88326 -0.00098 -0.00033 -0.00510 -0.00543 1.87782 R61 3.03277 0.00077 -0.00019 -0.00159 -0.00178 3.03099 R62 1.84071 0.00077 0.00005 0.00244 0.00249 1.84320 R63 2.79764 -0.00067 -0.00000 -0.00050 -0.00051 2.79714 R64 2.78803 -0.00017 0.00001 -0.00043 -0.00042 2.78760 R65 3.01000 -0.00007 0.00038 -0.00308 -0.00270 3.00730 R66 3.08008 0.00029 -0.00008 0.00601 0.00593 3.08602 R67 3.14374 -0.00155 -0.00027 0.00301 0.00274 3.14648 R68 3.04059 -0.00121 0.00151 -0.00362 -0.00211 3.03848 A1 1.87358 0.00047 0.00078 0.00208 0.00286 1.87644 A2 1.90214 -0.00007 -0.00023 0.00065 0.00042 1.90256 A3 1.96857 -0.00016 -0.00013 -0.00430 -0.00444 1.96413 A4 1.89264 -0.00011 0.00009 -0.00003 0.00006 1.89270 A5 1.90930 -0.00003 -0.00047 0.00084 0.00037 1.90967 A6 1.91581 -0.00009 -0.00002 0.00092 0.00090 1.91671 A7 2.09434 0.00010 -0.00013 0.00007 -0.00006 2.09427 A8 2.12052 -0.00002 0.00001 -0.00037 -0.00037 2.12015 A9 2.06827 -0.00009 0.00012 0.00031 0.00044 2.06871 A10 2.16241 0.00002 0.00022 -0.00061 -0.00039 2.16201 A11 2.12483 0.00011 -0.00032 0.00024 -0.00008 2.12474 A12 1.99593 -0.00013 0.00010 0.00037 0.00048 1.99641 A13 1.88307 -0.00023 -0.00005 -0.00281 -0.00286 1.88021 A14 1.89916 0.00004 -0.00002 0.00157 0.00154 1.90070 A15 1.88479 0.00014 0.00012 0.00233 0.00245 1.88723 A16 1.94378 0.00005 -0.00009 -0.00242 -0.00251 1.94127 A17 1.95877 0.00002 0.00003 0.00153 0.00156 1.96032 A18 1.89263 -0.00002 0.00002 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2.67926 D135 0.59501 0.00008 -0.00074 0.00723 0.00649 0.60150 D136 0.72702 0.00006 -0.00041 0.00959 0.00918 0.73620 D137 -1.42170 0.00006 -0.00143 0.01220 0.01077 -1.41093 D138 2.78656 0.00006 -0.00093 0.00886 0.00794 2.79450 D139 -2.71528 0.00008 0.00097 -0.01243 -0.01147 -2.72675 D140 1.59158 -0.00001 0.00128 -0.01192 -0.01063 1.58094 D141 -0.57900 0.00008 0.00101 -0.01316 -0.01214 -0.59114 D142 2.32277 0.00007 -0.00213 0.00483 0.00271 2.32547 D143 -0.97051 0.00007 -0.00252 -0.00625 -0.00876 -0.97927 D144 -1.83747 0.00001 -0.00136 0.00114 -0.00023 -1.83770 D145 1.15244 -0.00000 -0.00175 -0.00994 -0.01169 1.14074 D146 0.24438 0.00003 -0.00168 0.00428 0.00260 0.24698 D147 -3.04890 0.00002 -0.00207 -0.00680 -0.00887 -3.05776 D148 -0.25374 -0.00000 0.00205 -0.00709 -0.00503 -0.25877 D149 -2.47389 0.00012 0.00132 -0.00273 -0.00140 -2.47530 D150 1.78422 0.00008 0.00161 -0.00416 -0.00255 1.78167 D151 -1.11799 -0.00014 0.00089 -0.00199 -0.00108 -1.11908 D152 3.11457 0.00023 0.00038 -0.00287 -0.00248 3.11209 D153 1.03891 -0.00019 0.00116 -0.00124 -0.00009 1.03882 D154 2.96208 0.00009 -0.00291 0.05462 0.05173 3.01381 D155 -1.24754 0.00002 -0.00273 0.05313 0.05040 -1.19715 D156 0.83039 -0.00032 -0.00355 0.04731 0.04375 0.87414 D157 -2.91529 -0.00118 -0.00538 0.02550 0.02011 -2.89518 D158 -0.23066 -0.00066 -0.00084 0.00957 0.00875 -0.22191 D159 0.22712 -0.00129 -0.00493 0.02103 0.01608 0.24321 D160 2.91176 -0.00076 -0.00039 0.00510 0.00472 2.91648 D161 -0.45175 0.00017 0.01607 0.00229 0.01835 -0.43340 D162 -2.73812 -0.00035 0.01572 -0.00088 0.01484 -2.72328 D163 1.75061 -0.00063 0.01575 -0.00034 0.01542 1.76603 D164 0.70522 0.00075 -0.00128 0.22240 0.22109 0.92631 D165 -1.53454 0.00032 -0.00138 0.22856 0.22720 -1.30734 D166 2.96687 0.00153 -0.00230 0.22750 0.22522 -3.09109 D167 -3.06330 0.00050 0.00165 0.04001 0.04166 -3.02164 D168 0.94283 -0.00026 0.00138 0.03880 0.04017 0.98300 D169 -1.18324 -0.00054 -0.00015 0.03350 0.03335 -1.14989 D170 1.59057 -0.00155 0.00433 -0.03498 -0.03063 1.55994 D171 -0.66903 -0.00193 0.00438 -0.03891 -0.03454 -0.70357 D172 -2.91809 -0.00198 0.00449 -0.03385 -0.02937 -2.94746 D173 -1.61865 0.00031 0.00053 0.02273 0.02326 -1.59539 D174 0.64586 0.00005 -0.00046 0.01859 0.01813 0.66399 D175 2.85506 0.00050 0.00013 0.02329 0.02342 2.87849 D176 2.61261 -0.00140 -0.00474 -0.04153 -0.04626 2.56635 D177 -1.45586 -0.00089 -0.00508 -0.02762 -0.03271 -1.48857 D178 0.72247 -0.00117 -0.00419 -0.03618 -0.04038 0.68209 Item Value Threshold Converged? Maximum Force 0.002916 0.002500 NO RMS Force 0.000518 0.001667 YES Maximum Displacement 0.502076 0.010000 NO RMS Displacement 0.054450 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455874 3.717789 -0.063095 2 6 0 -7.629243 2.168649 0.432890 3 6 0 -7.189419 0.911095 0.647377 4 6 0 7.145641 -1.918048 -0.211706 5 6 0 -2.300776 -1.409917 0.104757 6 6 0 -6.938978 3.028505 -0.515768 7 6 0 -5.353261 1.108860 -0.915585 8 6 0 6.314365 -0.702885 -0.584200 9 6 0 -3.544521 -1.938277 0.805637 10 6 0 4.515568 1.462006 0.191997 11 6 0 6.889663 0.612238 -0.041906 12 6 0 -4.375601 -2.935324 -0.035889 13 6 0 5.924266 1.769769 -0.330226 14 6 0 -5.371035 -1.997244 -0.729916 15 6 0 -5.640282 -0.982398 0.402770 16 6 0 4.082738 0.097872 -0.361075 17 6 0 2.480389 2.825026 0.598851 18 7 0 -5.829754 2.389798 -1.113494 19 7 0 3.587949 2.532715 -0.162284 20 7 0 -6.108841 0.348308 -0.011358 21 8 0 6.489450 -3.068764 -0.733636 22 8 0 8.146509 0.843442 -0.652293 23 8 0 -5.120797 -3.812488 0.790233 24 8 0 6.493071 2.927825 0.262745 25 8 0 -6.535196 -2.669200 -1.164207 26 8 0 0.370771 0.449945 2.109931 27 8 0 2.729646 -2.846025 0.518329 28 8 0 -7.225049 4.176778 -0.809856 29 8 0 -4.366574 0.685122 -1.500455 30 8 0 2.344212 2.379485 1.740068 31 8 0 -0.038611 0.872268 -0.446260 32 8 0 2.177519 -1.732094 -1.790396 33 8 0 5.020674 -0.898145 -0.010044 34 8 0 -4.440940 -0.860165 1.135952 35 8 0 -1.536477 -0.677868 1.091452 36 8 0 2.876593 -0.276863 0.254213 37 8 0 0.723654 -1.469650 0.433251 38 15 0 -0.122864 -0.060823 0.699680 39 15 0 2.136520 -1.614323 -0.320542 40 1 0 0.761833 3.071492 -0.614259 41 1 0 0.895102 4.248014 0.708348 42 1 0 1.909229 4.437030 -0.753004 43 1 0 -8.485997 2.565000 0.960750 44 1 0 -7.672357 0.251673 1.359784 45 1 0 7.229775 -1.970172 0.885316 46 1 0 8.151336 -1.785536 -0.631143 47 1 0 -1.694246 -2.246068 -0.262378 48 1 0 -2.562285 -0.739376 -0.717114 49 1 0 6.233166 -0.648999 -1.680935 50 1 0 -3.235585 -2.408601 1.746956 51 1 0 4.518703 1.392495 1.282513 52 1 0 6.990498 0.526545 1.052349 53 1 0 -3.764008 -3.488801 -0.762130 54 1 0 5.882953 1.895328 -1.428150 55 1 0 -4.858286 -1.498542 -1.554773 56 1 0 -6.440847 -1.391619 1.030318 57 1 0 3.956370 0.124348 -1.454507 58 1 0 -5.297028 2.942819 -1.775970 59 1 0 3.519735 2.770395 -1.145677 60 1 0 7.095058 -3.819554 -0.643825 61 1 0 8.409986 1.745198 -0.401820 62 1 0 -4.500200 -4.418677 1.223070 63 1 0 5.793144 3.597017 0.340562 64 1 0 -6.917453 -2.150710 -1.887770 65 1 0 1.036796 1.183092 2.030260 66 1 0 3.634318 -3.047470 0.214435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1709914 0.0350275 0.0306203 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5423.4192398535 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98253861 A.U. after 11 cycles Convg = 0.9095D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006209790 RMS 0.000762450 Step number 31 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.17D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00149 0.00269 0.00306 0.00392 0.00427 Eigenvalues --- 0.00539 0.00566 0.00739 0.00827 0.01274 Eigenvalues --- 0.01351 0.01376 0.01425 0.01549 0.01570 Eigenvalues --- 0.01803 0.02033 0.02125 0.02442 0.02512 Eigenvalues --- 0.02625 0.02657 0.02670 0.02703 0.02748 Eigenvalues --- 0.02802 0.02816 0.02877 0.03013 0.03113 Eigenvalues --- 0.03325 0.03583 0.03766 0.03928 0.03970 Eigenvalues --- 0.04258 0.04282 0.04526 0.04674 0.04750 Eigenvalues --- 0.04884 0.05126 0.05199 0.05277 0.05336 Eigenvalues --- 0.05356 0.05476 0.05571 0.05598 0.05693 Eigenvalues --- 0.05721 0.05770 0.05959 0.05991 0.06016 Eigenvalues --- 0.06044 0.06251 0.06715 0.07097 0.07164 Eigenvalues --- 0.07618 0.07692 0.07885 0.08159 0.08480 Eigenvalues --- 0.08495 0.09364 0.09716 0.10888 0.11296 Eigenvalues --- 0.11528 0.12124 0.12891 0.12972 0.13569 Eigenvalues --- 0.13655 0.13754 0.13898 0.14780 0.15090 Eigenvalues --- 0.15443 0.15823 0.15961 0.15985 0.15998 Eigenvalues --- 0.16001 0.16003 0.16012 0.16022 0.16026 Eigenvalues --- 0.16047 0.16158 0.16249 0.16441 0.16578 Eigenvalues --- 0.17028 0.17238 0.17568 0.18224 0.18713 Eigenvalues --- 0.19074 0.19435 0.20109 0.20390 0.20526 Eigenvalues --- 0.21307 0.21593 0.21962 0.22033 0.22395 Eigenvalues --- 0.22527 0.23217 0.23466 0.24087 0.24316 Eigenvalues --- 0.24612 0.24814 0.24996 0.25133 0.25297 Eigenvalues --- 0.25527 0.26171 0.26674 0.26822 0.27284 Eigenvalues --- 0.27520 0.27934 0.28101 0.28754 0.31055 Eigenvalues --- 0.33572 0.33742 0.33868 0.34047 0.34104 Eigenvalues --- 0.34136 0.34210 0.34224 0.34240 0.34265 Eigenvalues --- 0.34325 0.34536 0.34578 0.34632 0.34725 Eigenvalues --- 0.34773 0.36401 0.38338 0.38687 0.38929 Eigenvalues --- 0.39172 0.39443 0.41505 0.41633 0.41700 Eigenvalues --- 0.41840 0.42063 0.43131 0.45106 0.48408 Eigenvalues --- 0.48950 0.49240 0.50885 0.51111 0.51312 Eigenvalues --- 0.51400 0.51434 0.51507 0.53139 0.53816 Eigenvalues --- 0.55264 0.56549 0.58133 0.60784 0.61190 Eigenvalues --- 0.62508 0.63972 0.65510 0.73216 0.75898 Eigenvalues --- 0.78836 0.92339 0.92564 0.93520 0.93778 Eigenvalues --- 0.94875 0.96112 0.96902 0.99339 0.99760 Eigenvalues --- 1.01491 6.042621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.90319 0.94762 -1.66556 0.55027 -0.62587 DIIS coeff's: 0.33301 0.69257 -0.32102 -0.14638 0.12326 DIIS coeff's: -0.04419 0.06269 -0.00749 0.16417 -0.19106 DIIS coeff's: 0.07302 0.35624 0.19188 -0.66077 0.32213 DIIS coeff's: -0.05772 Cosine: 0.174 > 0.000 Length: 10.187 GDIIS step was calculated using 21 of the last 25 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.07950713 RMS(Int)= 0.00581645 Iteration 2 RMS(Cart)= 0.00615111 RMS(Int)= 0.00034698 Iteration 3 RMS(Cart)= 0.00014351 RMS(Int)= 0.00031666 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00031666 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85644 0.00005 0.00033 0.00005 0.00038 2.85682 R2 2.07283 -0.00004 -0.00166 -0.00042 -0.00208 2.07074 R3 2.06208 0.00013 0.00197 -0.00026 0.00171 2.06379 R4 2.06907 0.00000 -0.00062 0.00004 -0.00058 2.06848 R5 2.55000 -0.00014 -0.00028 0.00007 -0.00021 2.54979 R6 2.74874 0.00017 0.00046 -0.00033 0.00014 2.74888 R7 2.04384 0.00007 0.00045 -0.00032 0.00013 2.04397 R8 2.61733 -0.00027 -0.00032 -0.00024 -0.00056 2.61677 R9 2.04893 0.00006 0.00044 -0.00032 0.00012 2.04905 R10 2.86989 0.00018 -0.00027 0.00025 -0.00002 2.86987 R11 2.69055 -0.00003 -0.00219 0.00044 -0.00175 2.68880 R12 2.08149 -0.00009 -0.00006 -0.00023 -0.00029 2.08120 R13 2.07432 0.00003 0.00074 -0.00008 0.00066 2.07498 R14 2.87667 0.00015 0.00009 0.00097 0.00107 2.87773 R15 2.73431 0.00036 0.00029 -0.00034 -0.00005 2.73426 R16 2.07166 -0.00003 0.00033 0.00009 0.00041 2.07207 R17 2.06446 -0.00008 0.00013 -0.00027 -0.00013 2.06433 R18 2.66954 -0.00029 0.00018 -0.00047 -0.00029 2.66925 R19 2.30427 -0.00027 -0.00035 0.00013 -0.00022 2.30405 R20 2.60961 0.00047 0.00066 -0.00010 0.00056 2.61018 R21 2.65031 0.00149 0.00262 0.00006 0.00268 2.65299 R22 2.31071 -0.00134 -0.00081 -0.00017 -0.00098 2.30973 R23 2.89973 0.00064 -0.00052 0.00031 -0.00022 2.89951 R24 2.70001 -0.00012 0.00110 0.00020 0.00126 2.70127 R25 2.08069 -0.00008 0.00041 -0.00023 0.00018 2.08087 R26 2.92326 0.00012 -0.00092 -0.00065 -0.00182 2.92143 R27 2.72212 0.00029 0.00038 0.00049 0.00060 2.72273 R28 2.07244 0.00003 0.00032 -0.00013 0.00019 2.07264 R29 2.89804 0.00051 0.00178 0.00057 0.00239 2.90044 R30 2.89942 -0.00164 0.00329 -0.00010 0.00320 2.90262 R31 2.75952 -0.00029 -0.00208 -0.00076 -0.00284 2.75668 R32 2.06497 0.00002 -0.00016 0.00007 -0.00009 2.06488 R33 2.89997 0.00011 -0.00223 0.00018 -0.00203 2.89794 R34 2.67628 0.00030 0.00137 -0.00056 0.00081 2.67708 R35 2.08291 -0.00010 -0.00033 0.00010 -0.00023 2.08268 R36 2.89847 -0.00027 -0.00172 -0.00067 -0.00226 2.89621 R37 2.67729 0.00087 0.00199 0.00008 0.00207 2.67936 R38 2.07682 -0.00011 -0.00006 -0.00003 -0.00009 2.07673 R39 2.68331 -0.00015 0.00274 0.00017 0.00291 2.68621 R40 2.08976 -0.00002 -0.00094 -0.00022 -0.00116 2.08860 R41 2.91862 0.00023 0.00054 0.00032 0.00116 2.91979 R42 2.66940 -0.00080 -0.00166 0.00017 -0.00149 2.66792 R43 2.06318 0.00016 -0.00015 0.00011 -0.00004 2.06314 R44 2.77849 -0.00062 -0.00210 0.00002 -0.00207 2.77642 R45 2.66640 0.00096 0.00261 0.00078 0.00347 2.66987 R46 2.07197 -0.00009 -0.00022 -0.00003 -0.00025 2.07172 R47 2.66913 -0.00018 -0.00455 0.00177 -0.00280 2.66633 R48 2.65491 -0.00151 0.00588 -0.00094 0.00494 2.65985 R49 2.08064 0.00003 0.00001 0.00000 0.00001 2.08066 R50 2.59895 0.00116 -0.00636 0.00060 -0.00575 2.59320 R51 2.32937 -0.00039 0.00180 -0.00028 0.00152 2.33089 R52 1.91647 0.00010 0.00042 -0.00028 0.00014 1.91661 R53 1.91619 0.00029 -0.00071 -0.00008 -0.00079 1.91540 R54 1.83071 -0.00001 -0.00005 -0.00001 -0.00007 1.83064 R55 1.83734 -0.00017 -0.00034 0.00004 -0.00030 1.83703 R56 1.83211 0.00008 0.00009 0.00011 0.00020 1.83231 R57 1.83583 0.00000 -0.00112 -0.00051 -0.00163 1.83420 R58 1.83069 -0.00009 -0.00035 -0.00000 -0.00035 1.83034 R59 2.98395 0.00334 0.00158 -0.00007 0.00151 2.98546 R60 1.87782 -0.00019 0.00166 -0.00047 0.00120 1.87902 R61 3.03099 0.00075 0.00389 -0.00077 0.00313 3.03412 R62 1.84320 0.00154 -0.00173 0.00092 -0.00080 1.84239 R63 2.79714 -0.00068 -0.00012 -0.00016 -0.00028 2.79685 R64 2.78760 -0.00030 0.00039 -0.00009 0.00030 2.78790 R65 3.00730 0.00062 0.00325 -0.00088 0.00237 3.00966 R66 3.08602 -0.00018 -0.00733 0.00144 -0.00589 3.08012 R67 3.14648 -0.00092 -0.00350 0.00003 -0.00348 3.14300 R68 3.03848 -0.00059 0.00347 -0.00115 0.00232 3.04080 A1 1.87644 0.00034 0.00028 0.00174 0.00203 1.87847 A2 1.90256 -0.00002 -0.00087 0.00000 -0.00087 1.90168 A3 1.96413 0.00011 0.00518 -0.00058 0.00460 1.96873 A4 1.89270 -0.00030 0.00041 -0.00080 -0.00038 1.89232 A5 1.90967 0.00003 -0.00240 -0.00045 -0.00285 1.90682 A6 1.91671 -0.00017 -0.00266 0.00008 -0.00259 1.91413 A7 2.09427 0.00017 0.00037 -0.00017 0.00020 2.09447 A8 2.12015 -0.00000 0.00035 0.00007 0.00042 2.12057 A9 2.06871 -0.00016 -0.00073 0.00010 -0.00062 2.06808 A10 2.16201 0.00012 0.00025 0.00013 0.00037 2.16239 A11 2.12474 0.00011 0.00091 -0.00005 0.00086 2.12561 A12 1.99641 -0.00023 -0.00117 -0.00008 -0.00124 1.99516 A13 1.88021 -0.00031 0.00222 -0.00144 0.00079 1.88100 A14 1.90070 0.00003 -0.00177 -0.00078 -0.00254 1.89817 A15 1.88723 0.00029 -0.00169 0.00233 0.00065 1.88788 A16 1.94127 0.00003 0.00316 -0.00132 0.00184 1.94311 A17 1.96032 0.00002 -0.00226 0.00105 -0.00122 1.95911 A18 1.89262 -0.00007 0.00017 0.00019 0.00037 1.89299 A19 1.86838 -0.00027 -0.00084 -0.00045 -0.00128 1.86709 A20 1.91931 0.00009 -0.00013 0.00092 0.00079 1.92009 A21 1.94318 -0.00001 0.00008 -0.00031 -0.00024 1.94294 A22 1.89865 0.00009 0.00172 -0.00064 0.00110 1.89975 A23 1.90596 0.00017 0.00064 0.00016 0.00080 1.90676 A24 1.92692 -0.00006 -0.00138 0.00027 -0.00112 1.92580 A25 1.96200 0.00011 -0.00018 0.00023 0.00005 1.96205 A26 2.21760 -0.00005 0.00033 -0.00020 0.00012 2.21772 A27 2.10358 -0.00006 -0.00014 -0.00003 -0.00018 2.10341 A28 1.99273 -0.00025 -0.00075 0.00009 -0.00067 1.99205 A29 2.13095 0.00018 0.00036 -0.00046 -0.00011 2.13085 A30 2.15938 0.00006 0.00031 0.00037 0.00067 2.16005 A31 1.97563 0.00019 -0.00167 0.00003 -0.00167 1.97396 A32 1.86262 0.00002 0.00642 -0.00212 0.00426 1.86688 A33 1.90058 -0.00005 -0.00259 0.00063 -0.00192 1.89866 A34 1.89081 -0.00049 -0.00290 0.00109 -0.00173 1.88907 A35 1.91530 0.00020 -0.00036 0.00083 0.00048 1.91577 A36 1.91791 0.00012 0.00132 -0.00057 0.00074 1.91865 A37 1.99566 0.00030 0.00137 0.00102 0.00280 1.99846 A38 1.93291 -0.00006 -0.00224 0.00198 0.00013 1.93304 A39 1.89008 -0.00019 0.00029 -0.00178 -0.00175 1.88832 A40 1.84711 -0.00007 -0.00085 -0.00059 -0.00241 1.84470 A41 1.91969 -0.00005 0.00054 -0.00006 0.00064 1.92033 A42 1.87492 0.00007 0.00085 -0.00062 0.00052 1.87544 A43 1.89105 0.00036 0.00428 -0.00030 0.00414 1.89519 A44 1.93237 0.00035 -0.00449 0.00127 -0.00331 1.92906 A45 1.92833 -0.00007 -0.00276 -0.00029 -0.00305 1.92528 A46 1.96627 -0.00088 -0.00121 -0.00033 -0.00160 1.96467 A47 1.87968 -0.00015 0.00285 -0.00058 0.00223 1.88190 A48 1.86563 0.00037 0.00131 0.00017 0.00155 1.86719 A49 1.92220 -0.00004 -0.00266 0.00124 -0.00132 1.92087 A50 1.89687 0.00015 0.00338 0.00010 0.00341 1.90028 A51 1.89496 -0.00018 -0.00096 -0.00029 -0.00125 1.89371 A52 1.93283 0.00012 -0.00176 -0.00049 -0.00229 1.93054 A53 1.87833 -0.00002 0.00250 -0.00059 0.00189 1.88023 A54 1.93840 -0.00004 -0.00057 0.00006 -0.00050 1.93791 A55 1.77279 0.00035 -0.00079 -0.00012 -0.00177 1.77102 A56 1.94382 -0.00016 -0.00063 -0.00032 -0.00081 1.94300 A57 1.96612 -0.00009 0.00117 0.00026 0.00174 1.96786 A58 1.87669 -0.00008 -0.00112 -0.00032 -0.00124 1.87545 A59 1.94999 0.00000 0.00187 0.00122 0.00341 1.95340 A60 1.94575 -0.00000 -0.00056 -0.00065 -0.00138 1.94437 A61 1.94176 -0.00019 0.00370 -0.00124 0.00259 1.94434 A62 1.97081 -0.00039 -0.00760 -0.00003 -0.00768 1.96313 A63 1.90345 -0.00002 -0.00138 0.00060 -0.00077 1.90268 A64 1.85950 0.00068 0.00599 0.00011 0.00601 1.86552 A65 1.87096 -0.00014 -0.00191 0.00080 -0.00115 1.86981 A66 1.91450 0.00010 0.00150 -0.00021 0.00139 1.91589 A67 1.75501 0.00003 -0.00162 -0.00028 -0.00240 1.75261 A68 1.96388 0.00009 0.00204 0.00021 0.00243 1.96631 A69 1.89276 -0.00001 -0.00024 -0.00008 -0.00019 1.89257 A70 1.97618 -0.00003 -0.00051 0.00022 -0.00003 1.97615 A71 1.91326 -0.00010 -0.00145 0.00014 -0.00128 1.91198 A72 1.95202 0.00003 0.00140 -0.00022 0.00108 1.95310 A73 2.03050 0.00005 0.00238 -0.00042 0.00225 2.03275 A74 1.86484 -0.00005 -0.00044 0.00026 -0.00077 1.86407 A75 1.87737 0.00006 -0.00095 0.00011 -0.00078 1.87660 A76 1.91647 0.00016 -0.00259 0.00225 -0.00016 1.91631 A77 1.84036 -0.00003 0.00175 -0.00111 0.00056 1.84092 A78 1.93430 -0.00021 -0.00012 -0.00125 -0.00125 1.93305 A79 1.92842 -0.00008 0.00370 -0.00377 0.00002 1.92844 A80 1.89807 -0.00304 -0.00496 0.00186 -0.00311 1.89496 A81 1.94871 0.00016 -0.00248 -0.00094 -0.00336 1.94535 A82 1.84748 0.00134 0.00386 0.00093 0.00474 1.85222 A83 1.91770 0.00031 0.00234 0.00183 0.00414 1.92184 A84 1.92070 0.00135 -0.00238 0.00019 -0.00214 1.91856 A85 2.01419 0.00001 0.00410 0.00138 0.00541 2.01960 A86 2.14604 -0.00026 -0.00342 -0.00036 -0.00385 2.14219 A87 2.12295 0.00025 -0.00047 -0.00102 -0.00156 2.12139 A88 2.25194 0.00001 0.00044 -0.00011 0.00033 2.25227 A89 2.02897 -0.00001 -0.00043 0.00009 -0.00034 2.02863 A90 2.00224 -0.00001 -0.00007 0.00001 -0.00005 2.00218 A91 2.13310 -0.00022 0.00597 -0.00320 0.00565 2.13875 A92 2.03744 -0.00007 0.00296 -0.00002 0.00603 2.04347 A93 2.01831 0.00012 0.00904 0.00160 0.01360 2.03191 A94 2.10204 -0.00016 -0.00004 -0.00022 -0.00026 2.10179 A95 2.07421 0.00033 0.00178 -0.00086 0.00094 2.07515 A96 2.09521 -0.00015 -0.00099 0.00094 -0.00003 2.09518 A97 1.87996 0.00044 -0.00019 0.00151 0.00132 1.88128 A98 1.85550 0.00037 -0.00193 0.00036 -0.00158 1.85393 A99 1.88678 -0.00006 -0.00026 -0.00030 -0.00055 1.88623 A100 1.88245 -0.00020 0.00331 0.00029 0.00360 1.88605 A101 1.87572 0.00017 0.00146 0.00040 0.00186 1.87759 A102 1.95689 0.00165 0.00050 -0.00154 -0.00105 1.95585 A103 1.91626 -0.00113 -0.00441 -0.00192 -0.00633 1.90993 A104 1.98780 0.00036 -0.00025 0.00351 0.00338 1.99118 A105 1.92300 -0.00015 0.00061 -0.00046 -0.00177 1.92123 A106 2.09152 -0.00003 -0.00528 0.00128 -0.00399 2.08752 A107 2.04135 0.00621 0.01434 0.00122 0.01555 2.05690 A108 2.21166 -0.00530 0.00685 -0.00140 0.00545 2.21711 A109 2.05978 -0.00029 0.00283 -0.00016 0.00264 2.06242 A110 1.75509 -0.00008 0.00027 -0.00185 -0.00157 1.75352 A111 1.83140 0.00010 0.00014 0.00193 0.00206 1.83346 A112 2.07782 0.00043 -0.00358 0.00096 -0.00263 2.07519 A113 1.96121 -0.00024 0.00009 0.00023 0.00033 1.96153 A114 1.73445 0.00014 0.00017 -0.00124 -0.00106 1.73339 A115 2.03706 -0.00059 -0.01099 0.00120 -0.00978 2.02728 A116 1.85175 0.00049 -0.00237 -0.00243 -0.00479 1.84696 A117 1.72020 0.00269 0.00596 0.00470 0.01064 1.73084 A118 1.98612 0.00191 0.01137 0.00073 0.01209 1.99821 A119 2.09294 0.00009 -0.00505 -0.00415 -0.00908 2.08386 A120 1.73101 -0.00509 0.00187 0.00009 0.00197 1.73298 D1 1.54426 0.00032 0.14622 -0.00759 0.13862 1.68288 D2 -1.59408 0.00070 0.14085 -0.00999 0.13089 -1.46320 D3 -2.69061 0.00014 0.14641 -0.00757 0.13882 -2.55179 D4 0.45423 0.00052 0.14104 -0.00997 0.13109 0.58532 D5 -0.55978 -0.00001 0.14584 -0.00784 0.13798 -0.42180 D6 2.58506 0.00037 0.14047 -0.01024 0.13025 2.71531 D7 -0.02520 0.00001 -0.00066 0.00095 0.00028 -0.02491 D8 3.12374 0.00007 0.00106 0.00065 0.00170 3.12544 D9 3.12775 -0.00000 -0.00036 0.00099 0.00063 3.12838 D10 -0.00650 0.00006 0.00137 0.00069 0.00205 -0.00445 D11 -0.00575 0.00004 0.00325 -0.00146 0.00179 -0.00395 D12 3.13802 0.00000 0.00192 0.00023 0.00214 3.14016 D13 3.12483 0.00005 0.00296 -0.00150 0.00146 3.12629 D14 -0.01459 0.00002 0.00163 0.00019 0.00181 -0.01278 D15 0.05804 -0.00002 -0.00168 0.00050 -0.00117 0.05686 D16 3.03582 0.00008 0.00376 -0.00034 0.00339 3.03920 D17 -3.09041 -0.00008 -0.00326 0.00078 -0.00249 -3.09290 D18 -0.11263 0.00002 0.00217 -0.00007 0.00207 -0.11056 D19 3.11042 -0.00038 0.06527 -0.03057 0.03474 -3.13803 D20 1.03203 0.00010 0.06562 -0.03054 0.03505 1.06708 D21 -1.03744 -0.00003 0.06187 -0.02902 0.03284 -1.00460 D22 1.00299 -0.00026 0.06118 -0.02769 0.03352 1.03651 D23 -1.07539 0.00022 0.06152 -0.02766 0.03383 -1.04156 D24 3.13832 0.00009 0.05777 -0.02614 0.03162 -3.11324 D25 -1.05021 -0.00036 0.06286 -0.02879 0.03411 -1.01610 D26 -3.12860 0.00012 0.06321 -0.02876 0.03442 -3.09418 D27 1.08512 -0.00001 0.05946 -0.02725 0.03221 1.11733 D28 2.95964 0.00027 0.06414 -0.00136 0.06278 3.02242 D29 -1.24178 0.00014 0.06525 -0.00398 0.06126 -1.18052 D30 0.88319 0.00009 0.06613 -0.00393 0.06220 0.94539 D31 -2.98201 0.00006 0.00300 0.00815 0.01081 -2.97119 D32 1.21649 -0.00001 0.00477 0.00675 0.01191 1.22840 D33 -0.83511 0.00006 0.00485 0.00744 0.01225 -0.82286 D34 -0.92216 0.00006 0.00453 0.00763 0.01181 -0.91035 D35 -3.00685 -0.00001 0.00630 0.00624 0.01291 -2.99394 D36 1.22473 0.00006 0.00638 0.00692 0.01325 1.23798 D37 1.21926 0.00004 0.00271 0.00841 0.01077 1.23004 D38 -0.86543 -0.00004 0.00447 0.00701 0.01187 -0.85356 D39 -2.91703 0.00003 0.00455 0.00770 0.01221 -2.90482 D40 3.08102 -0.00005 0.00296 -0.00135 0.00161 3.08262 D41 1.00774 -0.00005 0.00266 -0.00186 0.00080 1.00853 D42 -1.09641 -0.00013 0.00290 -0.00189 0.00101 -1.09540 D43 0.00479 -0.00012 -0.00429 0.00072 -0.00358 0.00122 D44 -3.12630 -0.00002 0.00061 0.00168 0.00228 -3.12402 D45 -3.13881 -0.00009 -0.00306 -0.00084 -0.00390 3.14047 D46 0.01328 0.00000 0.00184 0.00011 0.00195 0.01523 D47 0.02477 0.00011 0.00222 0.00060 0.00282 0.02759 D48 -3.12719 0.00002 -0.00262 -0.00035 -0.00296 -3.13015 D49 -3.13302 -0.00034 -0.00346 0.00023 -0.00325 -3.13627 D50 -0.00179 -0.00043 -0.00830 -0.00071 -0.00903 -0.01083 D51 -0.05405 -0.00004 0.00099 -0.00122 -0.00023 -0.05428 D52 -3.02986 -0.00018 -0.00472 -0.00019 -0.00493 -3.03479 D53 3.10404 0.00042 0.00681 -0.00084 0.00597 3.11000 D54 0.12823 0.00027 0.00111 0.00019 0.00126 0.12949 D55 -3.03818 0.00029 -0.01604 0.00844 -0.00761 -3.04579 D56 1.12480 0.00008 -0.01435 0.00822 -0.00614 1.11867 D57 -0.98565 0.00014 -0.01510 0.00827 -0.00682 -0.99246 D58 -0.97611 0.00011 -0.01098 0.00654 -0.00447 -0.98058 D59 -3.09631 -0.00010 -0.00930 0.00632 -0.00300 -3.09931 D60 1.07642 -0.00004 -0.01004 0.00636 -0.00368 1.07275 D61 1.11789 0.00008 -0.01133 0.00700 -0.00434 1.11355 D62 -1.00231 -0.00013 -0.00964 0.00677 -0.00286 -1.00517 D63 -3.11276 -0.00007 -0.01039 0.00682 -0.00354 -3.11630 D64 -3.05218 0.00017 0.01062 -0.00584 0.00480 -3.04738 D65 1.09830 0.00021 0.01055 -0.00526 0.00530 1.10360 D66 -0.99407 0.00019 0.01197 -0.00660 0.00534 -0.98874 D67 -1.60099 -0.00008 0.01596 0.00174 0.01763 -1.58336 D68 2.68868 -0.00010 0.01792 0.00230 0.02030 2.70898 D69 0.48751 0.00010 0.01825 0.00323 0.02142 0.50894 D70 0.53128 -0.00002 0.01343 0.00445 0.01781 0.54909 D71 -1.46223 -0.00004 0.01539 0.00501 0.02048 -1.44176 D72 2.61978 0.00016 0.01572 0.00594 0.02161 2.64139 D73 2.55141 -0.00000 0.01426 0.00338 0.01743 2.56884 D74 0.55790 -0.00003 0.01622 0.00394 0.02010 0.57800 D75 -1.64327 0.00017 0.01655 0.00487 0.02123 -1.62204 D76 1.99728 0.00032 -0.01148 -0.00340 -0.01484 1.98243 D77 -0.17465 0.00003 -0.01132 -0.00547 -0.01679 -0.19144 D78 -2.22504 0.00010 -0.01188 -0.00481 -0.01658 -2.24162 D79 -0.91480 0.00007 0.01594 -0.00671 0.00920 -0.90560 D80 -3.00473 -0.00039 0.01094 -0.00595 0.00494 -2.99979 D81 1.14534 -0.00023 0.01493 -0.00609 0.00886 1.15419 D82 -3.07923 0.00070 0.01751 -0.00693 0.01056 -3.06867 D83 1.11402 0.00024 0.01251 -0.00617 0.00631 1.12033 D84 -1.01909 0.00040 0.01651 -0.00632 0.01022 -1.00887 D85 1.14054 0.00006 0.02034 -0.00775 0.01261 1.15316 D86 -0.94939 -0.00040 0.01534 -0.00699 0.00836 -0.94104 D87 -3.08251 -0.00024 0.01934 -0.00714 0.01227 -3.07024 D88 0.98166 -0.00001 -0.01889 0.00536 -0.01348 0.96817 D89 3.00229 -0.00021 -0.01505 0.00545 -0.00956 2.99273 D90 -1.15822 -0.00047 -0.02280 0.00634 -0.01647 -1.17469 D91 3.12566 0.00010 -0.02240 0.00654 -0.01581 3.10985 D92 -1.13689 -0.00010 -0.01855 0.00664 -0.01189 -1.14878 D93 0.98579 -0.00036 -0.02630 0.00752 -0.01880 0.96699 D94 -1.10451 -0.00005 -0.01963 0.00619 -0.01341 -1.11792 D95 0.91612 -0.00024 -0.01578 0.00629 -0.00949 0.90664 D96 3.03880 -0.00050 -0.02353 0.00717 -0.01639 3.02240 D97 -2.64821 -0.00124 0.04991 -0.00456 0.04535 -2.60287 D98 0.96649 -0.00088 -0.02163 -0.00122 -0.02273 0.94376 D99 1.51427 -0.00134 0.04851 -0.00486 0.04351 1.55778 D100 -1.15421 -0.00098 -0.02304 -0.00152 -0.02456 -1.17878 D101 -0.54701 -0.00090 0.04484 -0.00408 0.04071 -0.50630 D102 3.06769 -0.00053 -0.02670 -0.00074 -0.02737 3.04032 D103 0.93328 -0.00030 -0.00143 -0.00009 -0.00141 0.93187 D104 3.08813 -0.00045 -0.00455 -0.00081 -0.00532 3.08281 D105 -1.14637 -0.00007 -0.00068 -0.00060 -0.00125 -1.14762 D106 3.03191 -0.00006 -0.00008 0.00053 0.00051 3.03242 D107 -1.09642 -0.00022 -0.00319 -0.00020 -0.00340 -1.09981 D108 0.95226 0.00016 0.00068 0.00001 0.00068 0.95294 D109 -1.12952 -0.00005 -0.00025 -0.00008 -0.00028 -1.12980 D110 1.02533 -0.00021 -0.00337 -0.00080 -0.00419 1.02115 D111 3.07401 0.00017 0.00051 -0.00059 -0.00011 3.07390 D112 2.98160 0.00034 0.02987 -0.00001 0.02990 3.01149 D113 0.86791 0.00023 0.03209 -0.00130 0.03076 0.89868 D114 -1.21810 0.00020 0.03049 -0.00027 0.03022 -1.18788 D115 -0.65195 0.00003 -0.01016 -0.00182 -0.01179 -0.66374 D116 -2.75972 0.00001 -0.00954 -0.00201 -0.01145 -2.77117 D117 1.35476 -0.00008 -0.01258 -0.00182 -0.01437 1.34040 D118 1.39097 -0.00002 -0.01170 -0.00236 -0.01399 1.37697 D119 -0.71681 -0.00003 -0.01108 -0.00255 -0.01365 -0.73046 D120 -2.88550 -0.00012 -0.01412 -0.00236 -0.01657 -2.90208 D121 -2.75185 -0.00007 -0.01196 -0.00263 -0.01441 -2.76626 D122 1.42356 -0.00009 -0.01133 -0.00282 -0.01407 1.40949 D123 -0.74514 -0.00018 -0.01438 -0.00263 -0.01699 -0.76213 D124 -1.22859 0.00030 0.02864 0.00390 0.03213 -1.19646 D125 3.12674 0.00001 0.03049 0.00436 0.03527 -3.12117 D126 0.98376 0.00006 0.02926 0.00348 0.03273 1.01649 D127 -0.70048 -0.00056 -0.21384 0.00386 -0.20988 -0.91036 D128 -2.83714 -0.00054 -0.21768 0.00535 -0.21247 -3.04961 D129 1.42643 -0.00079 -0.21960 0.00446 -0.21509 1.21134 D130 2.72742 0.00003 0.00110 0.00133 0.00238 2.72980 D131 0.58029 -0.00018 0.00334 -0.00153 0.00166 0.58195 D132 -1.49747 0.00006 0.00417 -0.00026 0.00393 -1.49354 D133 -1.45680 0.00013 0.00229 0.00151 0.00379 -1.45301 D134 2.67926 -0.00007 0.00453 -0.00135 0.00306 2.68232 D135 0.60150 0.00017 0.00536 -0.00008 0.00534 0.60684 D136 0.73620 0.00007 0.00261 0.00150 0.00419 0.74039 D137 -1.41093 -0.00014 0.00485 -0.00136 0.00346 -1.40746 D138 2.79450 0.00010 0.00569 -0.00009 0.00574 2.80024 D139 -2.72675 0.00004 0.02603 -0.00350 0.02234 -2.70441 D140 1.58094 -0.00003 0.02707 -0.00343 0.02382 1.60476 D141 -0.59114 0.00011 0.02829 -0.00361 0.02469 -0.56645 D142 2.32547 0.00009 0.00830 -0.00639 0.00207 2.32754 D143 -0.97927 0.00019 0.01379 -0.00734 0.00658 -0.97269 D144 -1.83770 0.00019 0.00727 -0.00454 0.00255 -1.83515 D145 1.14074 0.00029 0.01275 -0.00550 0.00707 1.14781 D146 0.24698 0.00001 0.00676 -0.00549 0.00131 0.24829 D147 -3.05776 0.00011 0.01224 -0.00645 0.00583 -3.05193 D148 -0.25877 0.00013 0.00500 0.00446 0.00968 -0.24909 D149 -2.47530 -0.00000 0.00405 0.00334 0.00751 -2.46779 D150 1.78167 0.00006 0.00356 0.00408 0.00765 1.78932 D151 -1.11908 -0.00045 0.00568 -0.00007 0.00551 -1.11357 D152 3.11209 0.00244 0.00737 -0.00086 0.00649 3.11858 D153 1.03882 -0.00008 0.00672 -0.00257 0.00413 1.04295 D154 3.01381 -0.00119 -0.06147 0.00228 -0.05924 2.95457 D155 -1.19715 -0.00211 -0.05756 -0.00069 -0.05823 -1.25538 D156 0.87414 -0.00027 -0.05386 0.00211 -0.05172 0.82241 D157 -2.89518 -0.00028 -0.04671 0.00380 -0.04252 -2.93770 D158 -0.22191 -0.00069 0.02361 0.00010 0.02326 -0.19865 D159 0.24321 -0.00065 -0.04152 0.00617 -0.03489 0.20831 D160 2.91648 -0.00106 0.02880 0.00247 0.03088 2.94736 D161 -0.43340 0.00005 0.00070 -0.00449 -0.00376 -0.43716 D162 -2.72328 -0.00025 0.00331 -0.00405 -0.00075 -2.72403 D163 1.76603 -0.00040 0.00301 -0.00264 0.00035 1.76638 D164 0.92631 0.00044 -0.28554 0.04489 -0.24065 0.68566 D165 -1.30734 -0.00212 -0.29060 0.04510 -0.24547 -1.55281 D166 -3.09109 0.00229 -0.29393 0.04399 -0.24997 2.94212 D167 -3.02164 -0.00028 -0.05810 0.00767 -0.05044 -3.07207 D168 0.98300 -0.00013 -0.05956 0.00883 -0.05072 0.93228 D169 -1.14989 -0.00016 -0.05786 0.00895 -0.04890 -1.19879 D170 1.55994 -0.00186 0.04115 -0.01986 0.02128 1.58122 D171 -0.70357 -0.00290 0.04931 -0.02001 0.02917 -0.67440 D172 -2.94746 -0.00056 0.04741 -0.01538 0.03216 -2.91529 D173 -1.59539 0.00091 -0.01305 0.00412 -0.00898 -1.60437 D174 0.66399 0.00045 -0.00938 0.00553 -0.00381 0.66018 D175 2.87849 0.00093 -0.01350 0.00601 -0.00747 2.87102 D176 2.56635 -0.00136 0.02337 -0.00436 0.01899 2.58534 D177 -1.48857 0.00020 0.01084 -0.00146 0.00931 -1.47926 D178 0.68209 -0.00138 0.02398 -0.00289 0.02117 0.70326 Item Value Threshold Converged? Maximum Force 0.006210 0.002500 NO RMS Force 0.000762 0.001667 YES Maximum Displacement 0.514979 0.010000 NO RMS Displacement 0.080012 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379588 3.671240 -0.137392 2 6 0 -7.607489 2.179149 0.480332 3 6 0 -7.177689 0.913862 0.667172 4 6 0 7.238333 -1.825372 -0.153152 5 6 0 -2.312155 -1.418856 0.075585 6 6 0 -6.906619 3.056381 -0.444455 7 6 0 -5.332349 1.135334 -0.882980 8 6 0 6.359261 -0.650657 -0.545114 9 6 0 -3.554280 -1.963160 0.768314 10 6 0 4.471447 1.457087 0.176109 11 6 0 6.880513 0.693157 -0.019094 12 6 0 -4.393389 -2.936222 -0.091351 13 6 0 5.875479 1.807380 -0.335494 14 6 0 -5.371719 -1.973922 -0.773806 15 6 0 -5.643443 -0.985414 0.382180 16 6 0 4.093916 0.062733 -0.345942 17 6 0 2.410329 2.793902 0.535875 18 7 0 -5.800435 2.423593 -1.053638 19 7 0 3.512090 2.481996 -0.220390 20 7 0 -6.097990 0.358758 0.001141 21 8 0 6.657370 -3.003834 -0.699250 22 8 0 8.133545 0.966096 -0.621022 23 8 0 -5.156296 -3.814043 0.719651 24 8 0 6.384306 3.000032 0.246996 25 8 0 -6.537129 -2.621636 -1.237993 26 8 0 0.355564 0.421824 2.105886 27 8 0 2.742449 -2.905116 0.530251 28 8 0 -7.181903 4.213832 -0.711095 29 8 0 -4.349528 0.717525 -1.477459 30 8 0 2.283417 2.382348 1.691697 31 8 0 -0.037070 0.815490 -0.460200 32 8 0 2.179023 -1.794739 -1.770234 33 8 0 5.070311 -0.885239 0.026642 34 8 0 -4.448052 -0.892347 1.129493 35 8 0 -1.535983 -0.727307 1.081996 36 8 0 2.898716 -0.341187 0.278155 37 8 0 0.732059 -1.511469 0.448385 38 15 0 -0.121639 -0.105580 0.695210 39 15 0 2.147619 -1.666819 -0.300834 40 1 0 0.602599 3.015976 -0.546872 41 1 0 0.923072 4.321379 0.612021 42 1 0 1.801559 4.278690 -0.944289 43 1 0 -8.463822 2.569637 1.013360 44 1 0 -7.669167 0.240132 1.360185 45 1 0 7.291258 -1.876949 0.945689 46 1 0 8.248740 -1.641492 -0.541662 47 1 0 -1.714363 -2.245296 -0.326828 48 1 0 -2.575884 -0.718391 -0.720108 49 1 0 6.282254 -0.616203 -1.643027 50 1 0 -3.240388 -2.456754 1.696101 51 1 0 4.464329 1.418633 1.268096 52 1 0 6.974244 0.627057 1.077029 53 1 0 -3.786439 -3.490117 -0.821090 54 1 0 5.842075 1.913087 -1.435159 55 1 0 -4.844133 -1.458537 -1.578784 56 1 0 -6.451497 -1.405418 0.992538 57 1 0 3.964639 0.063375 -1.439362 58 1 0 -5.259703 2.989288 -1.698814 59 1 0 3.461118 2.709469 -1.206805 60 1 0 7.271920 -3.736309 -0.543514 61 1 0 8.370038 1.871395 -0.357368 62 1 0 -4.543892 -4.415513 1.170596 63 1 0 5.721130 3.698973 0.129633 64 1 0 -6.894937 -2.093241 -1.966626 65 1 0 1.018791 1.158172 2.024501 66 1 0 3.536272 -3.247062 0.079195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1707302 0.0350740 0.0306012 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5420.4240424522 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98221400 A.U. after 13 cycles Convg = 0.2415D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005140335 RMS 0.000734344 Step number 32 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.22D-01 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00137 0.00267 0.00303 0.00370 0.00427 Eigenvalues --- 0.00478 0.00568 0.00594 0.00802 0.01269 Eigenvalues --- 0.01349 0.01359 0.01423 0.01493 0.01553 Eigenvalues --- 0.01804 0.02014 0.02130 0.02429 0.02526 Eigenvalues --- 0.02625 0.02660 0.02669 0.02683 0.02747 Eigenvalues --- 0.02803 0.02825 0.02877 0.03011 0.03096 Eigenvalues --- 0.03327 0.03584 0.03765 0.03894 0.04070 Eigenvalues --- 0.04247 0.04296 0.04521 0.04684 0.04758 Eigenvalues --- 0.04894 0.05131 0.05193 0.05275 0.05337 Eigenvalues --- 0.05355 0.05428 0.05568 0.05601 0.05706 Eigenvalues --- 0.05738 0.05780 0.05954 0.05974 0.06048 Eigenvalues --- 0.06095 0.06237 0.06719 0.07110 0.07192 Eigenvalues --- 0.07631 0.07672 0.07908 0.08185 0.08494 Eigenvalues --- 0.08610 0.09369 0.09743 0.10887 0.11291 Eigenvalues --- 0.11517 0.11908 0.12874 0.12977 0.13571 Eigenvalues --- 0.13679 0.13800 0.13965 0.14705 0.15363 Eigenvalues --- 0.15472 0.15801 0.15969 0.15984 0.15996 Eigenvalues --- 0.16001 0.16004 0.16007 0.16023 0.16041 Eigenvalues --- 0.16050 0.16172 0.16235 0.16446 0.16544 Eigenvalues --- 0.17077 0.17220 0.17657 0.18272 0.18722 Eigenvalues --- 0.19015 0.19618 0.20308 0.20430 0.21023 Eigenvalues --- 0.21267 0.21776 0.22028 0.22091 0.22367 Eigenvalues --- 0.22432 0.23391 0.23691 0.24220 0.24445 Eigenvalues --- 0.24621 0.24877 0.24998 0.25156 0.25316 Eigenvalues --- 0.25639 0.26194 0.26743 0.27026 0.27310 Eigenvalues --- 0.27512 0.27907 0.28100 0.28761 0.31770 Eigenvalues --- 0.33616 0.33737 0.33876 0.34047 0.34104 Eigenvalues --- 0.34135 0.34210 0.34239 0.34241 0.34287 Eigenvalues --- 0.34325 0.34537 0.34586 0.34632 0.34726 Eigenvalues --- 0.34822 0.36445 0.38314 0.38822 0.38900 Eigenvalues --- 0.39177 0.39502 0.41505 0.41588 0.41686 Eigenvalues --- 0.42002 0.42573 0.43137 0.45036 0.48408 Eigenvalues --- 0.48935 0.49279 0.50804 0.51107 0.51322 Eigenvalues --- 0.51401 0.51433 0.51507 0.53160 0.53776 Eigenvalues --- 0.55255 0.56495 0.58248 0.60784 0.61213 Eigenvalues --- 0.62454 0.64019 0.65409 0.72849 0.76416 Eigenvalues --- 0.79045 0.92397 0.92714 0.93525 0.93610 Eigenvalues --- 0.94818 0.96100 0.96939 0.99358 0.99743 Eigenvalues --- 1.01439 5.492981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.932 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.06711229 RMS(Int)= 0.00143021 Iteration 2 RMS(Cart)= 0.00217195 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85682 -0.00024 0.00000 0.00086 0.00086 2.85768 R2 2.07074 0.00033 0.00000 0.00085 0.00085 2.07159 R3 2.06379 0.00004 0.00000 -0.00050 -0.00050 2.06329 R4 2.06848 0.00010 0.00000 0.00064 0.00064 2.06913 R5 2.54979 -0.00007 0.00000 -0.00021 -0.00021 2.54958 R6 2.74888 -0.00000 0.00000 0.00047 0.00047 2.74935 R7 2.04397 0.00002 0.00000 0.00038 0.00038 2.04435 R8 2.61677 -0.00004 0.00000 0.00002 0.00002 2.61679 R9 2.04905 0.00002 0.00000 0.00038 0.00038 2.04943 R10 2.86987 -0.00001 0.00000 0.00099 0.00099 2.87086 R11 2.68880 0.00008 0.00000 0.00132 0.00132 2.69012 R12 2.08120 -0.00001 0.00000 -0.00011 -0.00011 2.08109 R13 2.07498 0.00001 0.00000 -0.00038 -0.00038 2.07460 R14 2.87773 0.00005 0.00000 -0.00042 -0.00042 2.87732 R15 2.73426 0.00037 0.00000 -0.00002 -0.00002 2.73424 R16 2.07207 0.00000 0.00000 -0.00041 -0.00041 2.07166 R17 2.06433 -0.00020 0.00000 0.00008 0.00008 2.06441 R18 2.66925 -0.00015 0.00000 0.00028 0.00028 2.66953 R19 2.30405 -0.00010 0.00000 -0.00004 -0.00004 2.30401 R20 2.61018 0.00020 0.00000 0.00090 0.00090 2.61107 R21 2.65299 0.00065 0.00000 0.00133 0.00132 2.65432 R22 2.30973 -0.00066 0.00000 -0.00055 -0.00055 2.30917 R23 2.89951 0.00049 0.00000 -0.00023 -0.00023 2.89927 R24 2.70127 -0.00023 0.00000 -0.00214 -0.00213 2.69913 R25 2.08087 0.00004 0.00000 -0.00017 -0.00017 2.08070 R26 2.92143 0.00006 0.00000 0.00223 0.00223 2.92367 R27 2.72273 0.00032 0.00000 -0.00062 -0.00062 2.72211 R28 2.07264 0.00004 0.00000 0.00032 0.00032 2.07296 R29 2.90044 0.00022 0.00000 0.00024 0.00024 2.90067 R30 2.90262 -0.00171 0.00000 -0.00246 -0.00246 2.90016 R31 2.75668 0.00021 0.00000 -0.00137 -0.00137 2.75531 R32 2.06488 -0.00016 0.00000 -0.00017 -0.00017 2.06471 R33 2.89794 -0.00092 0.00000 0.00188 0.00188 2.89982 R34 2.67708 0.00015 0.00000 -0.00088 -0.00088 2.67620 R35 2.08268 0.00003 0.00000 0.00025 0.00025 2.08293 R36 2.89621 0.00006 0.00000 -0.00044 -0.00043 2.89578 R37 2.67936 0.00039 0.00000 -0.00123 -0.00123 2.67813 R38 2.07673 -0.00006 0.00000 0.00008 0.00008 2.07681 R39 2.68621 -0.00143 0.00000 -0.00036 -0.00036 2.68586 R40 2.08860 0.00028 0.00000 0.00024 0.00024 2.08884 R41 2.91979 0.00023 0.00000 -0.00100 -0.00100 2.91879 R42 2.66792 -0.00043 0.00000 -0.00080 -0.00080 2.66712 R43 2.06314 0.00011 0.00000 0.00030 0.00030 2.06344 R44 2.77642 -0.00011 0.00000 0.00018 0.00018 2.77660 R45 2.66987 0.00054 0.00000 0.00019 0.00019 2.67006 R46 2.07172 -0.00013 0.00000 0.00049 0.00049 2.07221 R47 2.66633 -0.00043 0.00000 0.00081 0.00082 2.66715 R48 2.65985 -0.00179 0.00000 -0.00387 -0.00387 2.65598 R49 2.08066 0.00009 0.00000 0.00031 0.00031 2.08096 R50 2.59320 0.00097 0.00000 0.00324 0.00324 2.59644 R51 2.33089 0.00013 0.00000 -0.00114 -0.00114 2.32975 R52 1.91661 0.00004 0.00000 0.00033 0.00033 1.91693 R53 1.91540 0.00013 0.00000 0.00017 0.00017 1.91557 R54 1.83064 0.00002 0.00000 -0.00006 -0.00006 1.83058 R55 1.83703 -0.00009 0.00000 0.00007 0.00007 1.83710 R56 1.83231 0.00004 0.00000 -0.00002 -0.00002 1.83229 R57 1.83420 0.00019 0.00000 0.00000 0.00000 1.83420 R58 1.83034 -0.00006 0.00000 0.00005 0.00005 1.83039 R59 2.98546 0.00210 0.00000 0.00441 0.00441 2.98987 R60 1.87902 0.00001 0.00000 -0.00414 -0.00414 1.87488 R61 3.03412 0.00034 0.00000 0.00003 0.00003 3.03415 R62 1.84239 -0.00002 0.00000 0.00277 0.00277 1.84516 R63 2.79685 -0.00059 0.00000 -0.00067 -0.00067 2.79618 R64 2.78790 0.00004 0.00000 -0.00033 -0.00033 2.78756 R65 3.00966 0.00006 0.00000 -0.00217 -0.00217 3.00750 R66 3.08012 -0.00088 0.00000 0.00508 0.00508 3.08521 R67 3.14300 -0.00049 0.00000 0.00199 0.00199 3.14499 R68 3.04080 -0.00181 0.00000 -0.00488 -0.00488 3.03592 A1 1.87847 -0.00044 0.00000 -0.00041 -0.00041 1.87805 A2 1.90168 -0.00012 0.00000 0.00082 0.00082 1.90251 A3 1.96873 0.00033 0.00000 -0.00139 -0.00139 1.96734 A4 1.89232 0.00024 0.00000 -0.00047 -0.00047 1.89184 A5 1.90682 0.00013 0.00000 0.00164 0.00164 1.90846 A6 1.91413 -0.00014 0.00000 -0.00017 -0.00017 1.91395 A7 2.09447 0.00006 0.00000 0.00033 0.00033 2.09481 A8 2.12057 -0.00000 0.00000 -0.00010 -0.00010 2.12047 A9 2.06808 -0.00006 0.00000 -0.00023 -0.00023 2.06785 A10 2.16239 0.00014 0.00000 -0.00019 -0.00020 2.16219 A11 2.12561 -0.00004 0.00000 0.00110 0.00110 2.12671 A12 1.99516 -0.00010 0.00000 -0.00092 -0.00091 1.99425 A13 1.88100 -0.00003 0.00000 -0.00271 -0.00271 1.87829 A14 1.89817 0.00013 0.00000 0.00158 0.00158 1.89975 A15 1.88788 -0.00009 0.00000 0.00212 0.00212 1.89000 A16 1.94311 0.00008 0.00000 -0.00135 -0.00135 1.94176 A17 1.95911 -0.00009 0.00000 0.00047 0.00047 1.95958 A18 1.89299 0.00000 0.00000 0.00004 0.00003 1.89302 A19 1.86709 -0.00013 0.00000 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0.82241 0.00108 0.00000 0.04327 0.04327 0.86568 D157 -2.93770 -0.00079 0.00000 0.02781 0.02779 -2.90992 D158 -0.19865 -0.00120 0.00000 0.01069 0.01071 -0.18794 D159 0.20831 -0.00145 0.00000 0.02358 0.02356 0.23187 D160 2.94736 -0.00187 0.00000 0.00646 0.00648 2.95385 D161 -0.43716 0.00042 0.00000 -0.01240 -0.01240 -0.44956 D162 -2.72403 -0.00007 0.00000 -0.01341 -0.01341 -2.73744 D163 1.76638 -0.00045 0.00000 -0.01245 -0.01245 1.75393 D164 0.68566 0.00107 0.00000 0.15976 0.15974 0.84540 D165 -1.55281 -0.00149 0.00000 0.16243 0.16244 -1.39037 D166 2.94212 0.00359 0.00000 0.16381 0.16383 3.10595 D167 -3.07207 -0.00027 0.00000 0.02438 0.02438 -3.04770 D168 0.93228 -0.00023 0.00000 0.02432 0.02432 0.95660 D169 -1.19879 0.00045 0.00000 0.02349 0.02349 -1.17530 D170 1.58122 0.00081 0.00000 -0.04684 -0.04684 1.53437 D171 -0.67440 -0.00100 0.00000 -0.05100 -0.05100 -0.72540 D172 -2.91529 -0.00103 0.00000 -0.04397 -0.04398 -2.95927 D173 -1.60437 0.00210 0.00000 0.01832 0.01832 -1.58605 D174 0.66018 0.00128 0.00000 0.01802 0.01802 0.67820 D175 2.87102 0.00129 0.00000 0.01954 0.01954 2.89056 D176 2.58534 -0.00010 0.00000 -0.02686 -0.02686 2.55848 D177 -1.47926 0.00079 0.00000 -0.01541 -0.01543 -1.49468 D178 0.70326 -0.00035 0.00000 -0.02358 -0.02357 0.67969 Item Value Threshold Converged? Maximum Force 0.005140 0.002500 NO RMS Force 0.000734 0.001667 YES Maximum Displacement 0.342078 0.010000 NO RMS Displacement 0.067062 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461082 3.718179 -0.173413 2 6 0 -7.658584 2.133555 0.501093 3 6 0 -7.204385 0.877997 0.694922 4 6 0 7.165909 -1.910346 -0.121742 5 6 0 -2.304584 -1.393465 0.077197 6 6 0 -6.988324 3.012182 -0.445203 7 6 0 -5.382916 1.115867 -0.881954 8 6 0 6.341696 -0.701641 -0.531195 9 6 0 -3.536002 -1.941466 0.785466 10 6 0 4.515936 1.467035 0.176966 11 6 0 6.901600 0.621766 0.006357 12 6 0 -4.370437 -2.935511 -0.056690 13 6 0 5.938596 1.773533 -0.311125 14 6 0 -5.367180 -1.993457 -0.740232 15 6 0 -5.641380 -0.997156 0.407746 16 6 0 4.101203 0.092705 -0.365724 17 6 0 2.473230 2.831443 0.516562 18 7 0 -5.878774 2.392862 -1.062400 19 7 0 3.591391 2.522407 -0.219659 20 7 0 -6.126012 0.333960 0.017681 21 8 0 6.529230 -3.066620 -0.654819 22 8 0 8.169273 0.853059 -0.581089 23 8 0 -5.114648 -3.813469 0.770243 24 8 0 6.486624 2.935480 0.296841 25 8 0 -6.526439 -2.661247 -1.189860 26 8 0 0.379156 0.458304 2.075273 27 8 0 2.757543 -2.841029 0.492977 28 8 0 -7.291353 4.159822 -0.723806 29 8 0 -4.400377 0.710433 -1.484808 30 8 0 2.317964 2.407048 1.663602 31 8 0 -0.045125 0.865511 -0.485326 32 8 0 2.175144 -1.740139 -1.814171 33 8 0 5.037002 -0.891657 0.018137 34 8 0 -4.436940 -0.873586 1.136058 35 8 0 -1.526777 -0.682042 1.068361 36 8 0 2.883601 -0.277886 0.230510 37 8 0 0.730240 -1.468738 0.401670 38 15 0 -0.117696 -0.061275 0.665863 39 15 0 2.145313 -1.615648 -0.344622 40 1 0 0.715384 3.066574 -0.643610 41 1 0 0.958014 4.333106 0.575530 42 1 0 1.912591 4.361702 -0.935582 43 1 0 -8.512650 2.515719 1.044104 44 1 0 -7.673113 0.202639 1.402280 45 1 0 7.214076 -1.952222 0.977670 46 1 0 8.184628 -1.780101 -0.509657 47 1 0 -1.701484 -2.217837 -0.320929 48 1 0 -2.583316 -0.704535 -0.723495 49 1 0 6.283956 -0.663919 -1.630091 50 1 0 -3.212065 -2.421307 1.717208 51 1 0 4.491438 1.416299 1.268110 52 1 0 6.981094 0.546970 1.103177 53 1 0 -3.761841 -3.489837 -0.784795 54 1 0 5.924918 1.894978 -1.409716 55 1 0 -4.852612 -1.477471 -1.553422 56 1 0 -6.432919 -1.424884 1.034626 57 1 0 3.996049 0.105786 -1.461812 58 1 0 -5.357385 2.961324 -1.721193 59 1 0 3.562439 2.768836 -1.202497 60 1 0 7.114530 -3.823739 -0.504546 61 1 0 8.430196 1.752350 -0.319800 62 1 0 -4.491245 -4.394975 1.232145 63 1 0 5.842120 3.655137 0.203006 64 1 0 -6.900661 -2.140610 -1.915865 65 1 0 1.050260 1.184173 1.991098 66 1 0 3.631397 -3.078165 0.127551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1720844 0.0348708 0.0304758 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5419.9763484898 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98292114 A.U. after 12 cycles Convg = 0.3292D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004424492 RMS 0.000568382 Step number 33 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00094 0.00266 0.00302 0.00331 0.00431 Eigenvalues --- 0.00491 0.00572 0.00604 0.00835 0.01248 Eigenvalues --- 0.01348 0.01352 0.01409 0.01465 0.01553 Eigenvalues --- 0.01840 0.02019 0.02140 0.02434 0.02535 Eigenvalues --- 0.02626 0.02662 0.02672 0.02699 0.02748 Eigenvalues --- 0.02804 0.02832 0.02877 0.03027 0.03102 Eigenvalues --- 0.03331 0.03570 0.03770 0.03886 0.04036 Eigenvalues --- 0.04256 0.04276 0.04516 0.04666 0.04760 Eigenvalues --- 0.04898 0.05122 0.05203 0.05261 0.05325 Eigenvalues --- 0.05368 0.05413 0.05570 0.05606 0.05687 Eigenvalues --- 0.05720 0.05778 0.05954 0.05976 0.06037 Eigenvalues --- 0.06079 0.06236 0.06734 0.07126 0.07211 Eigenvalues --- 0.07672 0.07682 0.07925 0.08113 0.08493 Eigenvalues --- 0.08631 0.09383 0.09747 0.10883 0.11307 Eigenvalues --- 0.11521 0.11732 0.12893 0.12972 0.13562 Eigenvalues --- 0.13689 0.13784 0.13908 0.14745 0.15391 Eigenvalues --- 0.15529 0.15811 0.15975 0.15993 0.15995 Eigenvalues --- 0.16001 0.16005 0.16015 0.16022 0.16045 Eigenvalues --- 0.16062 0.16156 0.16243 0.16447 0.16498 Eigenvalues --- 0.17114 0.17301 0.17675 0.18273 0.18872 Eigenvalues --- 0.19045 0.19640 0.20352 0.20419 0.20792 Eigenvalues --- 0.21133 0.21703 0.22022 0.22071 0.22333 Eigenvalues --- 0.22421 0.23287 0.23692 0.23983 0.24346 Eigenvalues --- 0.24608 0.24852 0.24997 0.25132 0.25324 Eigenvalues --- 0.25756 0.26180 0.26745 0.26930 0.27333 Eigenvalues --- 0.27545 0.27783 0.28109 0.28765 0.31646 Eigenvalues --- 0.33588 0.33836 0.33869 0.34047 0.34103 Eigenvalues --- 0.34136 0.34210 0.34237 0.34246 0.34292 Eigenvalues --- 0.34325 0.34536 0.34590 0.34666 0.34726 Eigenvalues --- 0.34885 0.36598 0.38554 0.38769 0.38871 Eigenvalues --- 0.39170 0.39514 0.41513 0.41597 0.41702 Eigenvalues --- 0.42023 0.42524 0.43497 0.44983 0.48407 Eigenvalues --- 0.48923 0.49293 0.50821 0.51106 0.51309 Eigenvalues --- 0.51399 0.51433 0.51510 0.53323 0.53885 Eigenvalues --- 0.55235 0.56507 0.58286 0.60798 0.61223 Eigenvalues --- 0.62512 0.64201 0.65386 0.72826 0.77021 Eigenvalues --- 0.79424 0.92424 0.93173 0.93519 0.93836 Eigenvalues --- 0.95657 0.96560 0.97805 0.99358 0.99779 Eigenvalues --- 1.01390 5.170471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24609 -0.27269 1.04636 -0.19810 -1.00581 DIIS coeff's: -0.74389 0.48481 0.44323 Cosine: 0.728 > 0.490 Length: 0.631 GDIIS step was calculated using 8 of the last 23 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.08701327 RMS(Int)= 0.00255354 Iteration 2 RMS(Cart)= 0.00473785 RMS(Int)= 0.00003614 Iteration 3 RMS(Cart)= 0.00002888 RMS(Int)= 0.00002434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002434 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85768 -0.00052 0.00050 -0.00042 0.00008 2.85776 R2 2.07159 0.00028 0.00067 0.00014 0.00081 2.07240 R3 2.06329 0.00002 -0.00022 -0.00012 -0.00034 2.06295 R4 2.06913 -0.00006 0.00036 0.00012 0.00048 2.06960 R5 2.54958 -0.00003 -0.00017 -0.00012 -0.00030 2.54928 R6 2.74935 -0.00011 0.00046 -0.00005 0.00041 2.74976 R7 2.04435 -0.00011 0.00031 -0.00008 0.00023 2.04458 R8 2.61679 0.00002 0.00019 -0.00034 -0.00016 2.61663 R9 2.04943 -0.00012 0.00022 -0.00000 0.00021 2.04965 R10 2.87086 -0.00015 0.00053 0.00041 0.00094 2.87180 R11 2.69012 0.00019 0.00087 0.00112 0.00199 2.69211 R12 2.08109 -0.00005 -0.00016 -0.00027 -0.00043 2.08065 R13 2.07460 0.00003 -0.00021 -0.00018 -0.00039 2.07421 R14 2.87732 0.00012 -0.00023 0.00043 0.00020 2.87752 R15 2.73424 0.00042 -0.00024 0.00048 0.00024 2.73448 R16 2.07166 0.00002 -0.00032 -0.00009 -0.00042 2.07125 R17 2.06441 -0.00010 -0.00004 0.00020 0.00016 2.06457 R18 2.66953 -0.00032 0.00006 -0.00028 -0.00022 2.66931 R19 2.30401 -0.00010 -0.00009 -0.00005 -0.00014 2.30387 R20 2.61107 -0.00005 0.00096 0.00011 0.00108 2.61215 R21 2.65432 0.00024 0.00119 0.00145 0.00264 2.65696 R22 2.30917 -0.00049 -0.00085 -0.00041 -0.00126 2.30792 R23 2.89927 0.00061 0.00004 0.00119 0.00120 2.90047 R24 2.69913 -0.00015 -0.00158 -0.00103 -0.00261 2.69653 R25 2.08070 -0.00001 -0.00013 -0.00028 -0.00041 2.08029 R26 2.92367 -0.00018 0.00167 0.00002 0.00168 2.92534 R27 2.72211 0.00045 -0.00009 0.00023 0.00014 2.72224 R28 2.07296 -0.00002 0.00022 0.00006 0.00027 2.07323 R29 2.90067 0.00021 0.00067 0.00103 0.00170 2.90237 R30 2.90016 -0.00140 -0.00286 -0.00147 -0.00430 2.89586 R31 2.75531 0.00043 -0.00214 0.00069 -0.00146 2.75386 R32 2.06471 -0.00005 0.00006 -0.00040 -0.00034 2.06437 R33 2.89982 -0.00041 0.00240 0.00054 0.00296 2.90277 R34 2.67620 0.00020 -0.00033 -0.00057 -0.00090 2.67530 R35 2.08293 -0.00005 0.00001 0.00008 0.00009 2.08302 R36 2.89578 -0.00001 -0.00145 -0.00041 -0.00187 2.89391 R37 2.67813 0.00079 -0.00081 0.00107 0.00026 2.67839 R38 2.07681 -0.00008 0.00010 -0.00019 -0.00009 2.07672 R39 2.68586 -0.00100 0.00056 -0.00123 -0.00067 2.68519 R40 2.08884 0.00019 -0.00007 0.00037 0.00030 2.08914 R41 2.91879 0.00029 -0.00092 0.00068 -0.00023 2.91856 R42 2.66712 -0.00029 -0.00121 -0.00041 -0.00162 2.66550 R43 2.06344 0.00011 0.00054 -0.00011 0.00042 2.06386 R44 2.77660 -0.00046 -0.00083 -0.00028 -0.00111 2.77549 R45 2.67006 0.00042 0.00102 0.00070 0.00174 2.67180 R46 2.07221 -0.00024 0.00010 0.00010 0.00020 2.07241 R47 2.66715 -0.00011 -0.00033 0.00172 0.00137 2.66852 R48 2.65598 -0.00162 -0.00316 -0.00269 -0.00584 2.65014 R49 2.08096 0.00010 0.00010 0.00056 0.00066 2.08162 R50 2.59644 0.00072 0.00232 0.00203 0.00436 2.60079 R51 2.32975 -0.00017 -0.00046 -0.00121 -0.00167 2.32808 R52 1.91693 -0.00011 0.00029 -0.00007 0.00023 1.91716 R53 1.91557 0.00011 0.00035 -0.00012 0.00024 1.91581 R54 1.83058 0.00006 -0.00006 0.00001 -0.00005 1.83054 R55 1.83710 -0.00007 -0.00001 -0.00014 -0.00014 1.83696 R56 1.83229 0.00006 0.00003 0.00004 0.00006 1.83235 R57 1.83420 0.00038 -0.00023 0.00042 0.00019 1.83439 R58 1.83039 -0.00006 -0.00001 -0.00002 -0.00004 1.83035 R59 2.98987 0.00042 0.00310 0.00229 0.00539 2.99526 R60 1.87488 0.00123 -0.00324 -0.00076 -0.00400 1.87089 R61 3.03415 -0.00007 0.00028 -0.00037 -0.00009 3.03406 R62 1.84516 0.00034 0.00194 0.00288 0.00482 1.84998 R63 2.79618 -0.00036 -0.00049 -0.00052 -0.00101 2.79517 R64 2.78756 -0.00003 -0.00033 -0.00026 -0.00058 2.78698 R65 3.00750 0.00083 -0.00175 0.00011 -0.00164 3.00585 R66 3.08521 -0.00043 0.00285 0.00415 0.00700 3.09221 R67 3.14499 -0.00021 0.00043 0.00120 0.00163 3.14661 R68 3.03592 -0.00015 -0.00440 -0.00024 -0.00464 3.03128 A1 1.87805 -0.00038 0.00123 -0.00238 -0.00115 1.87690 A2 1.90251 -0.00013 0.00024 0.00043 0.00067 1.90318 A3 1.96734 0.00036 -0.00115 0.00102 -0.00014 1.96720 A4 1.89184 0.00004 -0.00162 -0.00073 -0.00235 1.88949 A5 1.90846 0.00016 0.00180 0.00143 0.00324 1.91170 A6 1.91395 -0.00006 -0.00052 0.00013 -0.00039 1.91356 A7 2.09481 -0.00004 0.00034 -0.00001 0.00034 2.09515 A8 2.12047 0.00005 0.00004 0.00019 0.00022 2.12069 A9 2.06785 -0.00002 -0.00039 -0.00017 -0.00057 2.06728 A10 2.16219 0.00009 -0.00050 0.00050 0.00001 2.16220 A11 2.12671 -0.00015 0.00105 0.00014 0.00118 2.12789 A12 1.99425 0.00005 -0.00055 -0.00065 -0.00120 1.99305 A13 1.87829 -0.00014 -0.00211 -0.00309 -0.00521 1.87308 A14 1.89975 0.00002 0.00126 -0.00071 0.00054 1.90028 A15 1.89000 0.00005 0.00148 0.00380 0.00528 1.89528 A16 1.94176 0.00005 -0.00088 -0.00207 -0.00296 1.93881 A17 1.95958 -0.00001 0.00020 0.00158 0.00179 1.96137 A18 1.89302 0.00002 0.00015 0.00058 0.00072 1.89374 A19 1.86823 -0.00027 0.00005 0.00017 0.00022 1.86846 A20 1.92113 -0.00002 0.00085 0.00138 0.00223 1.92336 A21 1.94074 0.00016 -0.00146 -0.00126 -0.00272 1.93802 A22 1.89946 0.00012 -0.00029 -0.00002 -0.00030 1.89916 A23 1.90622 0.00007 -0.00008 0.00011 0.00003 1.90625 A24 1.92667 -0.00007 0.00090 -0.00036 0.00055 1.92722 A25 1.96195 0.00008 0.00016 -0.00008 0.00010 1.96206 A26 2.21752 -0.00001 -0.00022 -0.00005 -0.00028 2.21724 A27 2.10371 -0.00007 0.00007 0.00012 0.00018 2.10389 A28 1.99135 0.00003 -0.00064 -0.00026 -0.00090 1.99045 A29 2.13030 0.00035 0.00099 -0.00105 -0.00008 2.13023 A30 2.16117 -0.00037 -0.00042 0.00125 0.00081 2.16198 A31 1.97563 0.00027 0.00227 0.00139 0.00368 1.97931 A32 1.86092 -0.00013 -0.00430 -0.00511 -0.00942 1.85150 A33 1.90149 -0.00016 0.00199 0.00116 0.00312 1.90461 A34 1.88952 -0.00018 -0.00094 0.00217 0.00120 1.89072 A35 1.91694 0.00003 0.00096 0.00127 0.00220 1.91914 A36 1.91825 0.00018 -0.00019 -0.00112 -0.00128 1.91697 A37 1.99790 0.00006 0.00022 0.00084 0.00110 1.99900 A38 1.93075 0.00027 -0.00115 -0.00086 -0.00198 1.92877 A39 1.88990 -0.00028 0.00131 -0.00050 0.00079 1.89069 A40 1.84572 -0.00017 0.00039 -0.00019 0.00013 1.84585 A41 1.91832 0.00020 -0.00222 0.00008 -0.00213 1.91618 A42 1.87785 -0.00007 0.00147 0.00064 0.00214 1.87999 A43 1.89319 0.00009 -0.00196 -0.00210 -0.00406 1.88913 A44 1.93550 0.00031 0.00273 0.00478 0.00751 1.94301 A45 1.92582 0.00007 0.00172 -0.00261 -0.00090 1.92492 A46 1.96129 -0.00039 -0.00121 -0.00305 -0.00429 1.95700 A47 1.88126 -0.00026 -0.00040 0.00183 0.00144 1.88270 A48 1.86613 0.00016 -0.00088 0.00106 0.00021 1.86633 A49 1.92402 -0.00023 0.00132 0.00417 0.00546 1.92948 A50 1.89886 0.00011 -0.00020 -0.00185 -0.00203 1.89684 A51 1.89277 -0.00003 -0.00120 -0.00032 -0.00154 1.89123 A52 1.93194 0.00009 0.00159 -0.00003 0.00155 1.93349 A53 1.87766 0.00008 -0.00125 -0.00248 -0.00370 1.87395 A54 1.93831 -0.00003 -0.00029 0.00059 0.00029 1.93860 A55 1.77076 0.00033 -0.00155 0.00087 -0.00078 1.76998 A56 1.94297 -0.00015 -0.00094 0.00024 -0.00070 1.94227 A57 1.96712 -0.00001 0.00039 -0.00030 0.00015 1.96727 A58 1.87502 -0.00011 -0.00143 0.00066 -0.00077 1.87425 A59 1.95493 -0.00007 0.00290 -0.00047 0.00248 1.95741 A60 1.94433 0.00002 0.00043 -0.00080 -0.00040 1.94393 A61 1.94549 0.00015 0.00148 0.00015 0.00161 1.94710 A62 1.96557 0.00031 -0.00049 0.00100 0.00056 1.96613 A63 1.90340 -0.00031 -0.00064 0.00047 -0.00019 1.90320 A64 1.85786 -0.00039 -0.00029 -0.00593 -0.00625 1.85160 A65 1.87115 -0.00003 -0.00031 0.00157 0.00127 1.87242 A66 1.91780 0.00028 0.00026 0.00274 0.00301 1.92082 A67 1.75228 -0.00003 -0.00136 0.00032 -0.00116 1.75112 A68 1.96654 0.00012 0.00089 0.00021 0.00114 1.96768 A69 1.89250 -0.00001 -0.00049 -0.00049 -0.00097 1.89152 A70 1.97813 -0.00018 0.00263 -0.00038 0.00230 1.98043 A71 1.90960 0.00010 -0.00313 0.00004 -0.00310 1.90651 A72 1.95347 -0.00001 0.00104 0.00028 0.00131 1.95477 A73 2.03265 -0.00007 -0.00156 0.00209 0.00057 2.03322 A74 1.86314 -0.00011 -0.00177 0.00013 -0.00171 1.86142 A75 1.87699 0.00012 0.00209 -0.00119 0.00090 1.87789 A76 1.91641 0.00027 -0.00048 0.00042 -0.00003 1.91638 A77 1.84113 -0.00001 0.00105 -0.00035 0.00069 1.84182 A78 1.93345 -0.00020 0.00087 -0.00129 -0.00040 1.93305 A79 1.92753 0.00017 -0.00106 -0.00498 -0.00603 1.92149 A80 1.89676 -0.00261 0.00162 0.00381 0.00541 1.90218 A81 1.94673 0.00067 0.00145 -0.00122 0.00023 1.94696 A82 1.84952 0.00126 -0.00282 0.00142 -0.00138 1.84813 A83 1.92017 -0.00023 -0.00140 0.00129 -0.00013 1.92004 A84 1.92054 0.00075 0.00203 -0.00015 0.00189 1.92243 A85 2.01762 0.00006 -0.00238 0.00220 -0.00018 2.01744 A86 2.14369 -0.00031 0.00088 0.00013 0.00102 2.14471 A87 2.12187 0.00026 0.00149 -0.00234 -0.00085 2.12102 A88 2.25234 0.00004 -0.00014 0.00032 0.00019 2.25253 A89 2.02837 0.00003 -0.00005 -0.00019 -0.00025 2.02811 A90 2.00234 -0.00007 0.00016 -0.00016 -0.00001 2.00234 A91 2.13304 -0.00023 -0.00309 -0.00717 -0.01018 2.12285 A92 2.04634 -0.00008 0.00214 -0.00124 0.00101 2.04736 A93 2.02819 0.00007 -0.00180 -0.00025 -0.00200 2.02619 A94 2.10196 -0.00020 0.00046 -0.00056 -0.00005 2.10191 A95 2.07482 0.00010 0.00348 -0.00253 0.00098 2.07579 A96 2.09422 0.00011 -0.00459 0.00295 -0.00161 2.09261 A97 1.88232 -0.00009 0.00090 0.00246 0.00337 1.88569 A98 1.85443 0.00015 0.00054 0.00070 0.00124 1.85567 A99 1.88796 -0.00030 0.00085 -0.00022 0.00063 1.88859 A100 1.88469 -0.00058 -0.00041 -0.00106 -0.00148 1.88321 A101 1.87737 0.00005 0.00030 0.00012 0.00042 1.87780 A102 1.95746 0.00053 -0.00072 0.00205 0.00133 1.95879 A103 1.90855 0.00015 -0.00201 -0.00246 -0.00447 1.90408 A104 1.99134 -0.00024 0.00156 0.00041 0.00196 1.99330 A105 1.92076 0.00005 -0.00137 0.00028 -0.00125 1.91951 A106 2.08804 0.00008 -0.00048 0.00180 0.00131 2.08936 A107 2.04696 0.00413 -0.00733 -0.00137 -0.00870 2.03826 A108 2.21412 -0.00442 -0.00672 -0.00400 -0.01072 2.20340 A109 2.06231 -0.00070 0.00015 -0.00086 -0.00070 2.06160 A110 1.75264 0.00037 -0.00196 0.00021 -0.00175 1.75088 A111 1.83293 0.00070 -0.00269 0.00310 0.00041 1.83333 A112 2.07658 0.00037 0.00289 -0.00054 0.00235 2.07893 A113 1.96190 -0.00048 0.00072 -0.00004 0.00069 1.96259 A114 1.73289 -0.00006 0.00023 -0.00157 -0.00135 1.73154 A115 2.03486 -0.00031 0.00472 0.00343 0.00816 2.04302 A116 1.84331 0.00130 -0.00463 0.00011 -0.00451 1.83880 A117 1.73485 -0.00018 0.00398 0.00467 0.00866 1.74351 A118 1.99430 0.00087 -0.00192 -0.00083 -0.00278 1.99152 A119 2.08095 0.00180 -0.00192 -0.00392 -0.00588 2.07507 A120 1.73123 -0.00402 -0.00085 -0.00364 -0.00446 1.72677 D1 1.63993 0.00001 -0.02344 -0.00912 -0.03255 1.60737 D2 -1.50187 0.00061 -0.01923 -0.00866 -0.02789 -1.52976 D3 -2.59509 -0.00022 -0.02455 -0.01107 -0.03561 -2.63071 D4 0.54630 0.00038 -0.02034 -0.01061 -0.03095 0.51535 D5 -0.46567 -0.00015 -0.02582 -0.00992 -0.03573 -0.50140 D6 2.67573 0.00045 -0.02161 -0.00946 -0.03107 2.64466 D7 -0.02412 -0.00004 -0.00031 0.00050 0.00019 -0.02393 D8 3.12724 -0.00005 0.00087 0.00092 0.00178 3.12903 D9 3.12914 -0.00000 0.00086 0.00013 0.00098 3.13012 D10 -0.00269 -0.00001 0.00204 0.00055 0.00258 -0.00010 D11 -0.00765 0.00011 -0.00066 -0.00101 -0.00167 -0.00932 D12 3.13451 0.00012 -0.00370 0.00079 -0.00291 3.13160 D13 3.12263 0.00007 -0.00179 -0.00064 -0.00244 3.12019 D14 -0.01840 0.00008 -0.00483 0.00116 -0.00368 -0.02208 D15 0.06308 -0.00014 0.00300 0.00091 0.00391 0.06699 D16 3.03754 0.00001 -0.00107 0.00027 -0.00082 3.03672 D17 -3.08761 -0.00013 0.00190 0.00052 0.00243 -3.08518 D18 -0.11315 0.00002 -0.00216 -0.00012 -0.00230 -0.11545 D19 3.11969 -0.00010 -0.01705 -0.06522 -0.08228 3.03741 D20 1.04400 0.00006 -0.01439 -0.06535 -0.07972 0.96429 D21 -1.02540 0.00001 -0.01283 -0.06181 -0.07464 -1.10004 D22 1.01335 -0.00009 -0.01548 -0.06052 -0.07602 0.93734 D23 -1.06234 0.00006 -0.01282 -0.06064 -0.07345 -1.13578 D24 -3.13174 0.00001 -0.01127 -0.05710 -0.06837 3.08308 D25 -1.04135 -0.00015 -0.01718 -0.06294 -0.08014 -1.12150 D26 -3.11704 0.00000 -0.01452 -0.06307 -0.07758 3.08857 D27 1.09674 -0.00005 -0.01296 -0.05953 -0.07250 1.02425 D28 3.00431 0.00010 -0.00988 0.00045 -0.00944 2.99487 D29 -1.19918 0.00006 -0.01016 -0.00355 -0.01370 -1.21288 D30 0.92613 0.00012 -0.01046 -0.00317 -0.01364 0.91250 D31 -2.96934 0.00000 0.00189 0.00683 0.00869 -2.96065 D32 1.23099 -0.00001 0.00206 0.00712 0.00921 1.24021 D33 -0.82283 0.00009 0.00015 0.00713 0.00728 -0.81555 D34 -0.90762 -0.00002 0.00205 0.00765 0.00967 -0.89795 D35 -2.99047 -0.00004 0.00221 0.00795 0.01020 -2.98027 D36 1.23890 0.00006 0.00030 0.00796 0.00826 1.24716 D37 1.23310 -0.00001 0.00279 0.00730 0.01006 1.24315 D38 -0.84976 -0.00003 0.00295 0.00760 0.01058 -0.83917 D39 -2.90358 0.00007 0.00104 0.00761 0.00865 -2.89493 D40 3.07473 -0.00009 -0.00762 -0.00133 -0.00896 3.06578 D41 0.99893 0.00002 -0.00850 -0.00306 -0.01156 0.98737 D42 -1.10556 -0.00001 -0.00939 -0.00268 -0.01207 -1.11763 D43 0.00108 -0.00003 -0.00109 0.00015 -0.00094 0.00014 D44 -3.12176 -0.00000 0.00146 0.00188 0.00333 -3.11843 D45 -3.14103 -0.00003 0.00173 -0.00151 0.00021 -3.14082 D46 0.01931 -0.00001 0.00428 0.00021 0.00448 0.02379 D47 0.03404 -0.00013 0.00350 0.00113 0.00463 0.03867 D48 -3.12607 -0.00015 0.00098 -0.00057 0.00041 -3.12566 D49 -3.13529 -0.00005 -0.00030 -0.00086 -0.00117 -3.13646 D50 -0.01221 -0.00007 -0.00282 -0.00256 -0.00540 -0.01761 D51 -0.06346 0.00021 -0.00426 -0.00160 -0.00586 -0.06932 D52 -3.03607 0.00006 -0.00088 -0.00043 -0.00133 -3.03740 D53 3.10643 0.00012 -0.00039 0.00047 0.00009 3.10651 D54 0.13382 -0.00003 0.00299 0.00164 0.00461 0.13843 D55 -3.03110 0.00005 0.01080 0.01822 0.02901 -3.00209 D56 1.13057 0.00001 0.00814 0.01683 0.02497 1.15554 D57 -0.97964 -0.00001 0.00933 0.01740 0.02673 -0.95291 D58 -0.97200 -0.00007 0.00619 0.01413 0.02030 -0.95170 D59 -3.09351 -0.00011 0.00354 0.01274 0.01626 -3.07725 D60 1.07946 -0.00013 0.00473 0.01331 0.01802 1.09748 D61 1.12260 0.00005 0.00596 0.01484 0.02078 1.14338 D62 -0.99891 0.00001 0.00330 0.01345 0.01674 -0.98218 D63 -3.10912 -0.00000 0.00450 0.01402 0.01849 -3.09063 D64 -3.05096 0.00047 -0.00079 -0.00478 -0.00558 -3.05654 D65 1.10122 0.00032 -0.00047 -0.00469 -0.00522 1.09600 D66 -0.99255 0.00029 -0.00095 -0.00690 -0.00787 -1.00042 D67 -1.58764 -0.00027 0.00040 0.00017 0.00056 -1.58708 D68 2.70534 -0.00026 0.00324 -0.00113 0.00211 2.70746 D69 0.50597 -0.00016 0.00312 -0.00002 0.00309 0.50906 D70 0.54231 -0.00002 -0.00062 -0.00054 -0.00117 0.54114 D71 -1.44790 -0.00001 0.00222 -0.00183 0.00039 -1.44751 D72 2.63592 0.00009 0.00209 -0.00072 0.00136 2.63728 D73 2.56445 -0.00010 0.00023 0.00016 0.00037 2.56482 D74 0.57425 -0.00009 0.00307 -0.00114 0.00193 0.57617 D75 -1.62512 0.00001 0.00294 -0.00002 0.00290 -1.62222 D76 1.99310 0.00015 0.00829 -0.00023 0.00806 2.00116 D77 -0.17936 0.00003 0.00845 -0.00062 0.00781 -0.17155 D78 -2.22889 -0.00007 0.01011 -0.00093 0.00918 -2.21972 D79 -0.90481 0.00018 0.00052 -0.00452 -0.00404 -0.90885 D80 -2.99166 0.00037 0.00021 0.00230 0.00247 -2.98919 D81 1.15776 0.00003 0.00060 -0.00220 -0.00162 1.15614 D82 -3.06650 0.00040 0.00162 -0.00240 -0.00081 -3.06730 D83 1.12984 0.00060 0.00131 0.00442 0.00570 1.13554 D84 -1.00393 0.00025 0.00170 -0.00008 0.00161 -1.00231 D85 1.15228 -0.00004 -0.00017 -0.00505 -0.00522 1.14706 D86 -0.93456 0.00015 -0.00047 0.00177 0.00129 -0.93327 D87 -3.06833 -0.00019 -0.00008 -0.00273 -0.00280 -3.07113 D88 0.97409 0.00007 0.00334 0.01328 0.01660 0.99069 D89 2.99593 0.00017 0.00029 0.01442 0.01468 3.01061 D90 -1.16694 -0.00022 0.00487 0.01601 0.02085 -1.14609 D91 3.12028 0.00027 0.00460 0.01583 0.02042 3.14070 D92 -1.14107 0.00037 0.00154 0.01697 0.01851 -1.12257 D93 0.97925 -0.00002 0.00612 0.01856 0.02468 1.00392 D94 -1.11117 0.00008 0.00259 0.01652 0.01911 -1.09205 D95 0.91067 0.00018 -0.00046 0.01766 0.01720 0.92787 D96 3.03099 -0.00021 0.00412 0.01925 0.02337 3.05435 D97 -2.63101 -0.00113 -0.02121 -0.01445 -0.03563 -2.66664 D98 0.93430 -0.00051 -0.01524 0.00858 -0.00671 0.92759 D99 1.52996 -0.00120 -0.01977 -0.01304 -0.03277 1.49719 D100 -1.18791 -0.00058 -0.01381 0.01000 -0.00385 -1.19176 D101 -0.53075 -0.00076 -0.01808 -0.01421 -0.03224 -0.56299 D102 3.03456 -0.00014 -0.01211 0.00882 -0.00332 3.03124 D103 0.92476 -0.00035 -0.00443 -0.00940 -0.01387 0.91089 D104 3.07433 -0.00014 -0.00429 -0.01200 -0.01633 3.05800 D105 -1.15708 -0.00004 -0.00429 -0.01104 -0.01536 -1.17244 D106 3.02650 -0.00030 -0.00279 -0.00900 -0.01180 3.01470 D107 -1.10711 -0.00010 -0.00265 -0.01160 -0.01426 -1.12137 D108 0.94466 0.00001 -0.00265 -0.01064 -0.01329 0.93137 D109 -1.13602 -0.00023 -0.00298 -0.00988 -0.01287 -1.14889 D110 1.01356 -0.00002 -0.00284 -0.01247 -0.01533 0.99823 D111 3.06533 0.00008 -0.00284 -0.01152 -0.01436 3.05097 D112 3.00111 0.00003 -0.00318 0.00683 0.00365 3.00476 D113 0.88444 0.00019 -0.00568 0.00288 -0.00278 0.88166 D114 -1.20008 0.00004 -0.00496 0.00563 0.00066 -1.19942 D115 -0.66408 -0.00002 -0.00644 0.00144 -0.00497 -0.66906 D116 -2.77376 0.00016 -0.00914 0.00160 -0.00753 -2.78129 D117 1.33723 0.00008 -0.01073 0.00145 -0.00928 1.32795 D118 1.37630 -0.00008 -0.00878 0.00237 -0.00640 1.36990 D119 -0.73337 0.00009 -0.01148 0.00252 -0.00895 -0.74233 D120 -2.90557 0.00002 -0.01307 0.00238 -0.01070 -2.91627 D121 -2.76631 -0.00017 -0.00739 0.00151 -0.00585 -2.77216 D122 1.40720 0.00001 -0.01009 0.00166 -0.00841 1.39879 D123 -0.76500 -0.00007 -0.01168 0.00152 -0.01016 -0.77515 D124 -1.18366 0.00013 0.01215 0.00474 0.01684 -1.16682 D125 -3.10782 -0.00012 0.01520 0.00325 0.01850 -3.08932 D126 1.02825 0.00002 0.01228 0.00390 0.01618 1.04443 D127 -0.88593 0.00009 0.00306 -0.00542 -0.00236 -0.88829 D128 -3.02288 -0.00002 0.00174 -0.00218 -0.00046 -3.02334 D129 1.23970 0.00010 0.00210 -0.00218 -0.00006 1.23964 D130 2.73712 0.00005 0.00904 -0.00011 0.00893 2.74605 D131 0.58994 -0.00016 0.01212 -0.00218 0.00993 0.59987 D132 -1.48573 0.00008 0.01094 -0.00012 0.01083 -1.47490 D133 -1.44469 0.00010 0.01049 0.00017 0.01065 -1.43404 D134 2.69131 -0.00012 0.01357 -0.00191 0.01165 2.70296 D135 0.61564 0.00012 0.01239 0.00015 0.01255 0.62819 D136 0.74880 0.00004 0.01137 0.00028 0.01165 0.76046 D137 -1.39838 -0.00018 0.01445 -0.00180 0.01265 -1.38573 D138 2.80914 0.00006 0.01327 0.00026 0.01355 2.82269 D139 -2.71199 -0.00005 -0.00380 -0.00460 -0.00844 -2.72043 D140 1.59619 0.00002 -0.00433 -0.00490 -0.00919 1.58699 D141 -0.57368 0.00003 -0.00301 -0.00488 -0.00788 -0.58156 D142 2.33065 0.00008 0.00911 -0.00328 0.00586 2.33651 D143 -0.97732 0.00020 0.00555 -0.00425 0.00131 -0.97601 D144 -1.83327 0.00010 0.00525 -0.00126 0.00397 -1.82930 D145 1.14195 0.00021 0.00169 -0.00223 -0.00058 1.14137 D146 0.25081 -0.00001 0.00663 -0.00276 0.00388 0.25469 D147 -3.05715 0.00011 0.00307 -0.00373 -0.00067 -3.05782 D148 -0.26157 0.00007 -0.01269 0.00181 -0.01085 -0.27242 D149 -2.47959 0.00006 -0.00923 -0.00115 -0.01038 -2.48997 D150 1.77698 0.00004 -0.01074 -0.00022 -0.01097 1.76601 D151 -1.12017 -0.00053 -0.00557 -0.00982 -0.01541 -1.13558 D152 3.11185 0.00177 -0.00532 -0.01257 -0.01793 3.09392 D153 1.03631 0.00028 -0.00541 -0.01389 -0.01931 1.01700 D154 3.00195 0.00044 0.04235 0.01521 0.05756 3.05951 D155 -1.20962 -0.00002 0.04040 0.01209 0.05249 -1.15712 D156 0.86568 0.00084 0.03819 0.01436 0.05254 0.91822 D157 -2.90992 -0.00022 0.01662 0.02438 0.04107 -2.86884 D158 -0.18794 -0.00087 0.01190 0.00137 0.01319 -0.17475 D159 0.23187 -0.00081 0.01247 0.02394 0.03648 0.26835 D160 2.95385 -0.00146 0.00775 0.00092 0.00860 2.96245 D161 -0.44956 0.00042 -0.01204 0.00531 -0.00672 -0.45628 D162 -2.73744 0.00009 -0.01431 0.00646 -0.00784 -2.74528 D163 1.75393 -0.00013 -0.01325 0.00730 -0.00596 1.74797 D164 0.84540 0.00081 0.10002 0.10631 0.20630 1.05170 D165 -1.39037 -0.00125 0.10308 0.10477 0.20782 -1.18256 D166 3.10595 0.00279 0.10367 0.10711 0.21084 -2.96639 D167 -3.04770 -0.00048 0.01341 0.01610 0.02951 -3.01819 D168 0.95660 -0.00012 0.01287 0.01746 0.03033 0.98693 D169 -1.17530 0.00033 0.01021 0.01900 0.02921 -1.14609 D170 1.53437 0.00046 -0.03278 -0.04869 -0.08147 1.45291 D171 -0.72540 -0.00084 -0.03382 -0.05270 -0.08653 -0.81192 D172 -2.95927 -0.00073 -0.02986 -0.04487 -0.07472 -3.03399 D173 -1.58605 0.00158 0.01341 0.01454 0.02794 -1.55811 D174 0.67820 0.00089 0.01207 0.01575 0.02783 0.70602 D175 2.89056 0.00105 0.01605 0.01409 0.03013 2.92069 D176 2.55848 -0.00002 -0.01842 -0.01998 -0.03838 2.52011 D177 -1.49468 0.00058 -0.01005 -0.01408 -0.02419 -1.51887 D178 0.67969 -0.00043 -0.01432 -0.02031 -0.03459 0.64510 Item Value Threshold Converged? Maximum Force 0.004424 0.002500 NO RMS Force 0.000568 0.001667 YES Maximum Displacement 0.473167 0.010000 NO RMS Displacement 0.086798 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543388 3.754862 -0.224699 2 6 0 -7.701512 2.088859 0.548790 3 6 0 -7.221456 0.844105 0.748780 4 6 0 7.067739 -2.006029 -0.048357 5 6 0 -2.293885 -1.362661 0.068008 6 6 0 -7.069662 2.965500 -0.425687 7 6 0 -5.439174 1.092339 -0.872360 8 6 0 6.320175 -0.760568 -0.494942 9 6 0 -3.507433 -1.915277 0.803253 10 6 0 4.561262 1.476284 0.181373 11 6 0 6.919491 0.540655 0.055916 12 6 0 -4.343722 -2.932584 -0.010436 13 6 0 6.007411 1.733624 -0.267313 14 6 0 -5.361058 -2.012614 -0.691499 15 6 0 -5.632610 -1.007394 0.449144 16 6 0 4.111422 0.130958 -0.398337 17 6 0 2.536726 2.864994 0.488286 18 7 0 -5.963637 2.357444 -1.059911 19 7 0 3.680849 2.567312 -0.216355 20 7 0 -6.150588 0.308689 0.053181 21 8 0 6.329092 -3.132834 -0.511180 22 8 0 8.204453 0.723094 -0.509604 23 8 0 -5.065616 -3.804355 0.842644 24 8 0 6.588147 2.859194 0.376824 25 8 0 -6.515425 -2.699795 -1.121365 26 8 0 0.430586 0.479065 2.018233 27 8 0 2.788336 -2.767202 0.384703 28 8 0 -7.401145 4.102716 -0.714137 29 8 0 -4.464960 0.695992 -1.493154 30 8 0 2.345870 2.424237 1.622768 31 8 0 -0.049835 0.925187 -0.527432 32 8 0 2.161460 -1.658175 -1.914012 33 8 0 4.992885 -0.893158 0.011896 34 8 0 -4.414816 -0.851622 1.150356 35 8 0 -1.503541 -0.637053 1.038951 36 8 0 2.859577 -0.201778 0.139134 37 8 0 0.730112 -1.427889 0.306901 38 15 0 -0.102259 -0.018108 0.610684 39 15 0 2.142569 -1.552500 -0.443116 40 1 0 0.835870 3.103944 -0.752338 41 1 0 0.988475 4.334068 0.515791 42 1 0 2.020619 4.432975 -0.940134 43 1 0 -8.548216 2.464886 1.107630 44 1 0 -7.661549 0.169594 1.475256 45 1 0 7.139615 -2.003623 1.050327 46 1 0 8.083094 -1.972591 -0.463941 47 1 0 -1.690466 -2.183307 -0.336670 48 1 0 -2.595974 -0.681606 -0.731063 49 1 0 6.298378 -0.728023 -1.595087 50 1 0 -3.163883 -2.378844 1.736379 51 1 0 4.509252 1.406302 1.270304 52 1 0 6.977554 0.458748 1.153619 53 1 0 -3.739875 -3.493019 -0.737743 54 1 0 6.025490 1.873224 -1.363839 55 1 0 -4.861805 -1.496666 -1.514503 56 1 0 -6.401970 -1.442527 1.098328 57 1 0 4.055944 0.162442 -1.498034 58 1 0 -5.466629 2.926799 -1.736718 59 1 0 3.684712 2.835160 -1.194125 60 1 0 6.860696 -3.926543 -0.350682 61 1 0 8.498025 1.609811 -0.240386 62 1 0 -4.428480 -4.361007 1.316348 63 1 0 5.976266 3.606611 0.280598 64 1 0 -6.909287 -2.187592 -1.842939 65 1 0 1.107159 1.196498 1.930485 66 1 0 3.731922 -2.856009 0.139471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1739864 0.0347340 0.0304091 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5424.2758509530 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98324001 A.U. after 12 cycles Convg = 0.3628D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003185245 RMS 0.000384954 Step number 34 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.48D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00206 0.00264 0.00287 0.00361 0.00435 Eigenvalues --- 0.00493 0.00568 0.00586 0.00858 0.01221 Eigenvalues --- 0.01311 0.01350 0.01401 0.01472 0.01554 Eigenvalues --- 0.01845 0.02035 0.02116 0.02436 0.02521 Eigenvalues --- 0.02627 0.02657 0.02669 0.02693 0.02746 Eigenvalues --- 0.02804 0.02839 0.02871 0.03027 0.03090 Eigenvalues --- 0.03292 0.03575 0.03706 0.03813 0.04051 Eigenvalues --- 0.04249 0.04256 0.04515 0.04635 0.04747 Eigenvalues --- 0.04886 0.05073 0.05196 0.05228 0.05308 Eigenvalues --- 0.05406 0.05457 0.05553 0.05608 0.05661 Eigenvalues --- 0.05719 0.05771 0.05923 0.05977 0.06021 Eigenvalues --- 0.06054 0.06151 0.06760 0.07151 0.07228 Eigenvalues --- 0.07670 0.07690 0.07862 0.08111 0.08485 Eigenvalues --- 0.08689 0.09383 0.09707 0.10826 0.10884 Eigenvalues --- 0.11526 0.11572 0.12896 0.13018 0.13540 Eigenvalues --- 0.13689 0.13767 0.13873 0.14739 0.15382 Eigenvalues --- 0.15464 0.15840 0.15963 0.15989 0.15995 Eigenvalues --- 0.16001 0.16004 0.16016 0.16017 0.16049 Eigenvalues --- 0.16089 0.16133 0.16253 0.16451 0.16473 Eigenvalues --- 0.17170 0.17253 0.17665 0.18268 0.18746 Eigenvalues --- 0.18959 0.19573 0.20204 0.20420 0.20659 Eigenvalues --- 0.21143 0.21699 0.22017 0.22084 0.22307 Eigenvalues --- 0.22422 0.23285 0.23689 0.24025 0.24363 Eigenvalues --- 0.24605 0.24879 0.24996 0.25212 0.25323 Eigenvalues --- 0.25767 0.26197 0.26832 0.26942 0.27325 Eigenvalues --- 0.27541 0.27856 0.28233 0.28771 0.31675 Eigenvalues --- 0.33591 0.33840 0.33870 0.34047 0.34104 Eigenvalues --- 0.34136 0.34211 0.34235 0.34247 0.34290 Eigenvalues --- 0.34326 0.34537 0.34589 0.34663 0.34727 Eigenvalues --- 0.34894 0.36602 0.38580 0.38609 0.38879 Eigenvalues --- 0.39188 0.39513 0.41502 0.41589 0.41699 Eigenvalues --- 0.41989 0.42320 0.43371 0.45052 0.48407 Eigenvalues --- 0.48919 0.49286 0.50774 0.51095 0.51295 Eigenvalues --- 0.51397 0.51433 0.51510 0.53372 0.53706 Eigenvalues --- 0.55273 0.56495 0.58292 0.60798 0.61207 Eigenvalues --- 0.62517 0.64273 0.65335 0.72726 0.77254 Eigenvalues --- 0.79366 0.92343 0.92724 0.93523 0.94050 Eigenvalues --- 0.95789 0.96812 0.99111 0.99529 0.99872 Eigenvalues --- 1.01668 5.230701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.68555 0.31530 -0.43698 0.13987 -0.20988 DIIS coeff's: 0.09875 -0.17011 -0.00343 0.64567 -0.06475 Cosine: 0.742 > 0.000 Length: 2.063 GDIIS step was calculated using 10 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.06455889 RMS(Int)= 0.00162906 Iteration 2 RMS(Cart)= 0.00212760 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00002722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002722 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85776 -0.00076 -0.00123 -0.00074 -0.00198 2.85578 R2 2.07240 0.00011 -0.00008 -0.00025 -0.00033 2.07207 R3 2.06295 0.00001 0.00074 -0.00002 0.00072 2.06367 R4 2.06960 -0.00017 -0.00069 -0.00007 -0.00076 2.06884 R5 2.54928 0.00006 0.00004 0.00010 0.00013 2.54942 R6 2.74976 -0.00024 -0.00033 -0.00029 -0.00062 2.74914 R7 2.04458 -0.00020 -0.00014 -0.00037 -0.00051 2.04407 R8 2.61663 0.00009 -0.00022 0.00008 -0.00014 2.61649 R9 2.04965 -0.00019 -0.00011 -0.00038 -0.00049 2.04916 R10 2.87180 0.00051 -0.00100 0.00156 0.00055 2.87235 R11 2.69211 -0.00009 -0.00170 0.00020 -0.00150 2.69061 R12 2.08065 -0.00001 0.00016 -0.00015 0.00001 2.08067 R13 2.07421 -0.00007 0.00048 -0.00023 0.00025 2.07446 R14 2.87752 0.00008 0.00017 0.00032 0.00048 2.87800 R15 2.73448 0.00032 0.00041 -0.00007 0.00035 2.73483 R16 2.07125 0.00002 0.00035 0.00003 0.00038 2.07162 R17 2.06457 -0.00001 -0.00012 0.00002 -0.00009 2.06448 R18 2.66931 -0.00033 -0.00039 -0.00027 -0.00066 2.66865 R19 2.30387 0.00004 -0.00004 0.00000 -0.00004 2.30383 R20 2.61215 -0.00038 -0.00025 -0.00053 -0.00077 2.61138 R21 2.65696 -0.00036 0.00038 -0.00056 -0.00018 2.65678 R22 2.30792 0.00015 -0.00018 0.00014 -0.00005 2.30787 R23 2.90047 -0.00021 -0.00008 -0.00109 -0.00118 2.89929 R24 2.69653 0.00032 0.00153 0.00045 0.00197 2.69850 R25 2.08029 0.00004 0.00024 -0.00003 0.00021 2.08050 R26 2.92534 -0.00045 -0.00185 -0.00080 -0.00266 2.92268 R27 2.72224 0.00047 0.00076 0.00032 0.00106 2.72331 R28 2.07323 -0.00005 -0.00020 -0.00005 -0.00025 2.07298 R29 2.90237 -0.00019 0.00151 -0.00027 0.00124 2.90361 R30 2.89586 0.00046 0.00202 0.00158 0.00361 2.89948 R31 2.75386 0.00098 0.00153 0.00070 0.00223 2.75609 R32 2.06437 0.00003 0.00019 -0.00030 -0.00011 2.06426 R33 2.90277 -0.00035 -0.00344 -0.00066 -0.00410 2.89867 R34 2.67530 0.00016 0.00157 -0.00042 0.00115 2.67645 R35 2.08302 -0.00009 -0.00042 0.00001 -0.00041 2.08261 R36 2.89391 0.00014 0.00026 0.00019 0.00046 2.89437 R37 2.67839 0.00088 0.00259 0.00021 0.00279 2.68119 R38 2.07672 -0.00009 -0.00032 0.00003 -0.00028 2.07643 R39 2.68519 -0.00066 -0.00127 -0.00034 -0.00161 2.68358 R40 2.08914 0.00007 0.00025 -0.00004 0.00021 2.08934 R41 2.91856 0.00032 0.00153 0.00031 0.00185 2.92041 R42 2.66550 0.00005 -0.00043 0.00047 0.00004 2.66554 R43 2.06386 -0.00000 -0.00002 -0.00007 -0.00009 2.06378 R44 2.77549 -0.00042 -0.00120 -0.00032 -0.00152 2.77397 R45 2.67180 0.00008 0.00098 -0.00012 0.00087 2.67267 R46 2.07241 -0.00029 -0.00064 -0.00019 -0.00084 2.07158 R47 2.66852 0.00034 -0.00259 0.00196 -0.00063 2.66788 R48 2.65014 -0.00008 0.00388 -0.00048 0.00340 2.65354 R49 2.08162 0.00015 -0.00033 0.00044 0.00011 2.08173 R50 2.60079 -0.00025 -0.00284 0.00019 -0.00265 2.59815 R51 2.32808 -0.00019 0.00084 -0.00025 0.00059 2.32867 R52 1.91716 -0.00020 -0.00010 -0.00031 -0.00041 1.91676 R53 1.91581 0.00009 0.00040 -0.00038 0.00002 1.91582 R54 1.83054 0.00007 0.00008 0.00004 0.00012 1.83066 R55 1.83696 -0.00000 -0.00032 0.00006 -0.00026 1.83670 R56 1.83235 0.00005 0.00006 0.00003 0.00009 1.83245 R57 1.83439 0.00038 0.00035 0.00019 0.00054 1.83493 R58 1.83035 -0.00002 -0.00016 0.00002 -0.00014 1.83021 R59 2.99526 -0.00202 -0.00403 0.00017 -0.00385 2.99141 R60 1.87089 0.00261 0.00486 0.00015 0.00501 1.87590 R61 3.03406 -0.00071 0.00090 -0.00058 0.00031 3.03437 R62 1.84998 0.00087 -0.00306 0.00159 -0.00147 1.84852 R63 2.79517 0.00010 0.00079 -0.00023 0.00055 2.79573 R64 2.78698 0.00007 0.00043 -0.00014 0.00029 2.78727 R65 3.00585 0.00169 0.00316 0.00037 0.00353 3.00938 R66 3.09221 0.00143 -0.00590 0.00226 -0.00365 3.08856 R67 3.14661 0.00036 -0.00306 0.00059 -0.00247 3.14414 R68 3.03128 0.00319 0.00519 0.00118 0.00637 3.03765 A1 1.87690 -0.00024 -0.00031 -0.00116 -0.00147 1.87544 A2 1.90318 -0.00015 -0.00113 -0.00032 -0.00145 1.90173 A3 1.96720 0.00030 0.00256 0.00110 0.00366 1.97086 A4 1.88949 -0.00005 -0.00001 -0.00007 -0.00008 1.88942 A5 1.91170 0.00007 -0.00049 -0.00013 -0.00062 1.91108 A6 1.91356 0.00006 -0.00070 0.00050 -0.00020 1.91337 A7 2.09515 -0.00015 -0.00028 -0.00015 -0.00041 2.09473 A8 2.12069 0.00008 0.00025 0.00005 0.00030 2.12099 A9 2.06728 0.00006 0.00001 0.00010 0.00010 2.06739 A10 2.16220 0.00008 0.00057 0.00001 0.00059 2.16279 A11 2.12789 -0.00028 -0.00099 -0.00065 -0.00164 2.12625 A12 1.99305 0.00020 0.00042 0.00065 0.00106 1.99411 A13 1.87308 -0.00001 0.00348 -0.00140 0.00208 1.87516 A14 1.90028 0.00027 -0.00044 0.00167 0.00126 1.90154 A15 1.89528 -0.00002 -0.00371 0.00108 -0.00263 1.89265 A16 1.93881 0.00013 0.00260 0.00101 0.00362 1.94243 A17 1.96137 -0.00030 -0.00191 -0.00230 -0.00423 1.95714 A18 1.89374 -0.00005 -0.00017 0.00006 -0.00009 1.89365 A19 1.86846 -0.00035 -0.00087 -0.00079 -0.00166 1.86679 A20 1.92336 0.00001 -0.00215 0.00138 -0.00077 1.92259 A21 1.93802 0.00019 0.00247 -0.00056 0.00191 1.93993 A22 1.89916 0.00020 0.00098 0.00013 0.00111 1.90027 A23 1.90625 0.00006 0.00105 -0.00019 0.00086 1.90711 A24 1.92722 -0.00011 -0.00143 0.00001 -0.00143 1.92579 A25 1.96206 0.00005 0.00010 0.00014 0.00026 1.96232 A26 2.21724 0.00002 0.00020 0.00002 0.00021 2.21744 A27 2.10389 -0.00007 -0.00030 -0.00015 -0.00047 2.10342 A28 1.99045 0.00017 0.00019 0.00036 0.00058 1.99103 A29 2.13023 0.00035 0.00099 0.00029 0.00127 2.13149 A30 2.16198 -0.00051 -0.00108 -0.00052 -0.00162 2.16036 A31 1.97931 0.00004 -0.00172 0.00025 -0.00148 1.97783 A32 1.85150 0.00000 0.00725 0.00002 0.00722 1.85873 A33 1.90461 0.00001 -0.00279 0.00044 -0.00231 1.90230 A34 1.89072 -0.00001 -0.00175 0.00009 -0.00160 1.88913 A35 1.91914 -0.00021 -0.00192 -0.00154 -0.00345 1.91569 A36 1.91697 0.00018 0.00126 0.00085 0.00209 1.91905 A37 1.99900 -0.00003 0.00094 0.00013 0.00109 2.00008 A38 1.92877 0.00026 0.00183 0.00039 0.00223 1.93100 A39 1.89069 -0.00026 -0.00229 -0.00043 -0.00273 1.88796 A40 1.84585 -0.00013 -0.00027 0.00001 -0.00027 1.84558 A41 1.91618 0.00031 0.00187 0.00080 0.00267 1.91885 A42 1.87999 -0.00015 -0.00221 -0.00097 -0.00317 1.87682 A43 1.88913 0.00016 0.00457 0.00054 0.00518 1.89431 A44 1.94301 -0.00059 -0.00979 -0.00009 -0.00990 1.93312 A45 1.92492 -0.00005 -0.00162 -0.00212 -0.00375 1.92117 A46 1.95700 0.00048 0.00496 0.00053 0.00541 1.96241 A47 1.88270 -0.00010 -0.00009 0.00123 0.00115 1.88385 A48 1.86633 0.00011 0.00198 -0.00012 0.00195 1.86828 A49 1.92948 0.00011 -0.00448 0.00034 -0.00406 1.92542 A50 1.89684 -0.00018 0.00116 -0.00087 0.00027 1.89710 A51 1.89123 0.00002 0.00081 0.00054 0.00133 1.89256 A52 1.93349 0.00001 -0.00063 0.00007 -0.00059 1.93290 A53 1.87395 0.00003 0.00360 -0.00080 0.00278 1.87674 A54 1.93860 0.00001 -0.00050 0.00074 0.00026 1.93886 A55 1.76998 0.00023 0.00232 0.00007 0.00237 1.77235 A56 1.94227 -0.00013 -0.00100 0.00057 -0.00041 1.94186 A57 1.96727 0.00007 0.00079 0.00017 0.00096 1.96823 A58 1.87425 0.00004 0.00060 0.00010 0.00071 1.87496 A59 1.95741 -0.00018 -0.00118 -0.00083 -0.00200 1.95542 A60 1.94393 -0.00002 -0.00127 -0.00009 -0.00136 1.94257 A61 1.94710 0.00006 0.00219 -0.00086 0.00140 1.94850 A62 1.96613 0.00002 -0.00384 0.00078 -0.00305 1.96308 A63 1.90320 -0.00009 -0.00201 0.00114 -0.00087 1.90233 A64 1.85160 -0.00007 0.00484 -0.00322 0.00157 1.85317 A65 1.87242 0.00006 -0.00180 0.00120 -0.00061 1.87181 A66 1.92082 0.00003 0.00082 0.00090 0.00175 1.92257 A67 1.75112 -0.00005 0.00087 0.00075 0.00164 1.75276 A68 1.96768 0.00018 0.00050 -0.00032 0.00019 1.96786 A69 1.89152 -0.00006 0.00081 -0.00066 0.00015 1.89167 A70 1.98043 -0.00027 -0.00233 -0.00075 -0.00309 1.97734 A71 1.90651 0.00024 0.00106 0.00101 0.00207 1.90858 A72 1.95477 -0.00003 -0.00063 0.00005 -0.00058 1.95419 A73 2.03322 0.00003 0.00091 -0.00034 0.00056 2.03378 A74 1.86142 -0.00013 0.00097 0.00007 0.00105 1.86248 A75 1.87789 0.00003 -0.00055 0.00005 -0.00050 1.87739 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0.00188 0.00409 1.13964 D84 -1.00231 -0.00020 0.00516 -0.00061 0.00453 -0.99778 D85 1.14706 0.00001 0.01187 -0.00073 0.01115 1.15821 D86 -0.93327 0.00006 0.00678 0.00346 0.01025 -0.92302 D87 -3.07113 0.00006 0.00968 0.00096 0.01069 -3.06044 D88 0.99069 -0.00018 -0.01419 -0.00054 -0.01471 0.97598 D89 3.01061 0.00038 -0.01137 0.00448 -0.00687 3.00374 D90 -1.14609 0.00013 -0.01653 0.00279 -0.01375 -1.15984 D91 3.14070 -0.00050 -0.02009 0.00008 -0.02002 3.12068 D92 -1.12257 0.00006 -0.01727 0.00509 -0.01218 -1.13475 D93 1.00392 -0.00019 -0.02244 0.00341 -0.01906 0.98486 D94 -1.09205 -0.00015 -0.01477 0.00100 -0.01377 -1.10583 D95 0.92787 0.00041 -0.01195 0.00602 -0.00594 0.92193 D96 3.05435 0.00016 -0.01711 0.00433 -0.01281 3.04154 D97 -2.66664 0.00027 0.02099 0.00829 0.02937 -2.63727 D98 0.92759 0.00030 0.00621 0.01097 0.01719 0.94478 D99 1.49719 0.00015 0.01872 0.00729 0.02599 1.52318 D100 -1.19176 0.00018 0.00395 0.00996 0.01380 -1.17796 D101 -0.56299 -0.00006 0.01467 0.00557 0.02030 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-2.91627 0.00013 0.00682 0.00310 0.00992 -2.90636 D121 -2.77216 -0.00020 0.00304 0.00131 0.00435 -2.76782 D122 1.39879 0.00006 0.00504 0.00189 0.00693 1.40572 D123 -0.77515 0.00002 0.00490 0.00254 0.00744 -0.76772 D124 -1.16682 0.00003 -0.01252 0.00305 -0.00947 -1.17630 D125 -3.08932 -0.00020 -0.01509 0.00264 -0.01244 -3.10177 D126 1.04443 0.00001 -0.01323 0.00366 -0.00958 1.03485 D127 -0.88829 0.00008 -0.01584 -0.01387 -0.02967 -0.91796 D128 -3.02334 0.00005 -0.01948 -0.01110 -0.03062 -3.05397 D129 1.23964 0.00001 -0.02044 -0.01121 -0.03164 1.20800 D130 2.74605 -0.00010 -0.00737 -0.00321 -0.01058 2.73547 D131 0.59987 -0.00017 -0.00869 -0.00306 -0.01176 0.58811 D132 -1.47490 -0.00001 -0.00627 -0.00344 -0.00972 -1.48462 D133 -1.43404 -0.00004 -0.00733 -0.00348 -0.01080 -1.44485 D134 2.70296 -0.00011 -0.00865 -0.00332 -0.01198 2.69098 D135 0.62819 0.00005 -0.00624 -0.00371 -0.00995 0.61824 D136 0.76046 -0.00009 -0.00906 -0.00318 -0.01224 0.74822 D137 -1.38573 -0.00016 -0.01039 -0.00303 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-0.03435 -1.19147 D156 0.91822 0.00016 -0.03634 0.00389 -0.03244 0.88578 D157 -2.86884 -0.00021 -0.03360 0.00363 -0.02989 -2.89873 D158 -0.17475 -0.00047 -0.02046 0.00076 -0.01978 -0.19453 D159 0.26835 -0.00036 -0.02936 0.00126 -0.02802 0.24033 D160 2.96245 -0.00062 -0.01623 -0.00162 -0.01792 2.94453 D161 -0.45628 0.00020 0.01545 0.00387 0.01931 -0.43697 D162 -2.74528 0.00056 0.01566 0.00623 0.02189 -2.72339 D163 1.74797 0.00048 0.01489 0.00558 0.02047 1.76844 D164 1.05170 0.00038 -0.19503 0.03816 -0.15674 0.89496 D165 -1.18256 0.00005 -0.19905 0.03550 -0.16356 -1.34612 D166 -2.96639 -0.00015 -0.19879 0.03530 -0.16361 -3.12999 D167 -3.01819 -0.00073 -0.03251 0.00347 -0.02905 -3.04724 D168 0.98693 -0.00014 -0.03298 0.00545 -0.02754 0.95939 D169 -1.14609 0.00028 -0.03066 0.00512 -0.02554 -1.17163 D170 1.45291 0.00018 0.05148 -0.01705 0.03441 1.48732 D171 -0.81192 -0.00010 0.05534 -0.01956 0.03578 -0.77615 D172 -3.03399 -0.00053 0.04588 -0.01489 0.03100 -3.00298 D173 -1.55811 0.00014 -0.02449 0.00981 -0.01469 -1.57280 D174 0.70602 0.00037 -0.02373 0.01057 -0.01315 0.69287 D175 2.92069 0.00026 -0.02505 0.00952 -0.01553 2.90516 D176 2.52011 0.00079 0.03474 -0.00647 0.02823 2.54834 D177 -1.51887 -0.00025 0.02069 -0.00695 0.01382 -1.50506 D178 0.64510 -0.00031 0.02978 -0.00928 0.02045 0.66555 Item Value Threshold Converged? Maximum Force 0.003185 0.002500 NO RMS Force 0.000385 0.001667 YES Maximum Displacement 0.368497 0.010000 NO RMS Displacement 0.064488 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480505 3.729762 -0.227788 2 6 0 -7.656116 2.138523 0.532713 3 6 0 -7.199295 0.884770 0.731392 4 6 0 7.147802 -1.927845 -0.069135 5 6 0 -2.305700 -1.390441 0.067443 6 6 0 -6.998838 3.008569 -0.430299 7 6 0 -5.405950 1.105047 -0.880875 8 6 0 6.345656 -0.708403 -0.493251 9 6 0 -3.529484 -1.934331 0.792691 10 6 0 4.520066 1.470123 0.183153 11 6 0 6.906518 0.609166 0.057507 12 6 0 -4.374389 -2.934166 -0.031011 13 6 0 5.957825 1.769558 -0.268620 14 6 0 -5.381807 -1.999725 -0.707642 15 6 0 -5.641881 -0.993513 0.436127 16 6 0 4.107738 0.102374 -0.376700 17 6 0 2.478617 2.842498 0.479534 18 7 0 -5.902372 2.381874 -1.062200 19 7 0 3.615454 2.536679 -0.230659 20 7 0 -6.131817 0.333307 0.043306 21 8 0 6.506503 -3.073288 -0.620436 22 8 0 8.184703 0.831246 -0.510712 23 8 0 -5.106275 -3.807759 0.814112 24 8 0 6.500203 2.915734 0.370722 25 8 0 -6.546274 -2.670923 -1.135593 26 8 0 0.406363 0.452462 2.035684 27 8 0 2.773042 -2.832579 0.419601 28 8 0 -7.302329 4.155507 -0.710872 29 8 0 -4.437340 0.690999 -1.498830 30 8 0 2.297176 2.410769 1.619359 31 8 0 -0.046734 0.867618 -0.518567 32 8 0 2.165505 -1.719862 -1.874675 33 8 0 5.029033 -0.887068 0.029935 34 8 0 -4.426692 -0.864032 1.148051 35 8 0 -1.513440 -0.681597 1.049419 36 8 0 2.869552 -0.260607 0.177283 37 8 0 0.731290 -1.472234 0.348177 38 15 0 -0.107231 -0.063054 0.629873 39 15 0 2.145484 -1.605506 -0.404290 40 1 0 0.728291 3.077522 -0.687189 41 1 0 0.981125 4.360837 0.510405 42 1 0 1.939217 4.357741 -0.998356 43 1 0 -8.501462 2.526564 1.084837 44 1 0 -7.657852 0.216562 1.451862 45 1 0 7.173149 -1.974361 1.030630 46 1 0 8.175744 -1.812316 -0.436633 47 1 0 -1.710209 -2.215791 -0.339944 48 1 0 -2.593853 -0.700727 -0.729278 49 1 0 6.310607 -0.667266 -1.592877 50 1 0 -3.193397 -2.406769 1.723925 51 1 0 4.473235 1.415466 1.273137 52 1 0 6.968800 0.529739 1.154945 53 1 0 -3.776215 -3.494794 -0.762618 54 1 0 5.969593 1.904098 -1.365974 55 1 0 -4.878527 -1.489085 -1.531443 56 1 0 -6.422756 -1.417205 1.078346 57 1 0 4.036459 0.121747 -1.475823 58 1 0 -5.389543 2.944851 -1.732183 59 1 0 3.609536 2.780279 -1.214749 60 1 0 7.067306 -3.843619 -0.445646 61 1 0 8.459160 1.719332 -0.226736 62 1 0 -4.473541 -4.379973 1.275106 63 1 0 5.875352 3.648542 0.246634 64 1 0 -6.930092 -2.157865 -1.861856 65 1 0 1.068925 1.186395 1.947535 66 1 0 3.666433 -3.031396 0.074367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1725653 0.0348232 0.0304364 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5419.8435474268 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98323941 A.U. after 11 cycles Convg = 0.7720D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001554064 RMS 0.000267680 Step number 35 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.87D-02 RLast= 4.37D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00250 0.00274 0.00296 0.00351 0.00434 Eigenvalues --- 0.00483 0.00559 0.00595 0.00856 0.00944 Eigenvalues --- 0.01289 0.01352 0.01390 0.01466 0.01557 Eigenvalues --- 0.01678 0.02038 0.02067 0.02442 0.02490 Eigenvalues --- 0.02622 0.02642 0.02665 0.02685 0.02746 Eigenvalues --- 0.02805 0.02830 0.02874 0.03030 0.03109 Eigenvalues --- 0.03313 0.03608 0.03741 0.03851 0.04078 Eigenvalues --- 0.04255 0.04263 0.04516 0.04647 0.04783 Eigenvalues --- 0.04891 0.05031 0.05171 0.05200 0.05289 Eigenvalues --- 0.05364 0.05473 0.05536 0.05612 0.05672 Eigenvalues --- 0.05716 0.05765 0.05944 0.05994 0.06022 Eigenvalues --- 0.06037 0.06112 0.06741 0.07139 0.07225 Eigenvalues --- 0.07639 0.07667 0.07978 0.08083 0.08494 Eigenvalues --- 0.08760 0.09405 0.09710 0.10894 0.11389 Eigenvalues --- 0.11513 0.11932 0.12915 0.13195 0.13554 Eigenvalues --- 0.13676 0.13864 0.13969 0.14831 0.15260 Eigenvalues --- 0.15439 0.15797 0.15973 0.15993 0.15997 Eigenvalues --- 0.16001 0.16003 0.16017 0.16031 0.16050 Eigenvalues --- 0.16066 0.16212 0.16269 0.16452 0.16519 Eigenvalues --- 0.17187 0.17485 0.17974 0.18404 0.18998 Eigenvalues --- 0.19170 0.19471 0.20278 0.20424 0.20657 Eigenvalues --- 0.21278 0.21658 0.22024 0.22170 0.22393 Eigenvalues --- 0.22671 0.23073 0.23452 0.24040 0.24292 Eigenvalues --- 0.24618 0.24871 0.24996 0.25328 0.25363 Eigenvalues --- 0.25596 0.26195 0.26776 0.26922 0.27379 Eigenvalues --- 0.27557 0.27938 0.28371 0.28764 0.33025 Eigenvalues --- 0.33652 0.33862 0.34046 0.34064 0.34135 Eigenvalues --- 0.34208 0.34214 0.34233 0.34270 0.34318 Eigenvalues --- 0.34380 0.34537 0.34600 0.34676 0.34727 Eigenvalues --- 0.36016 0.37163 0.38373 0.38719 0.38992 Eigenvalues --- 0.39334 0.39483 0.41507 0.41622 0.41693 Eigenvalues --- 0.41841 0.42398 0.43199 0.45165 0.48406 Eigenvalues --- 0.48900 0.49296 0.50889 0.51119 0.51311 Eigenvalues --- 0.51400 0.51432 0.51509 0.53239 0.54797 Eigenvalues --- 0.55424 0.56496 0.59236 0.60787 0.61195 Eigenvalues --- 0.62514 0.64467 0.65336 0.72570 0.77179 Eigenvalues --- 0.78559 0.91835 0.92764 0.93516 0.94229 Eigenvalues --- 0.95739 0.96895 0.98829 0.99403 0.99984 Eigenvalues --- 1.02556 5.628641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.462 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.08065 0.54246 -0.98538 -0.20607 0.33223 DIIS coeff's: -0.38428 0.37629 0.00946 -0.34952 0.59256 DIIS coeff's: -0.07349 0.06510 Cosine: 0.588 > 0.500 Length: 0.632 GDIIS step was calculated using 12 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.02409054 RMS(Int)= 0.00013715 Iteration 2 RMS(Cart)= 0.00036236 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85578 -0.00031 -0.00093 -0.00052 -0.00145 2.85433 R2 2.07207 0.00022 0.00070 -0.00034 0.00036 2.07242 R3 2.06367 0.00002 0.00008 0.00019 0.00027 2.06394 R4 2.06884 -0.00008 -0.00016 -0.00022 -0.00038 2.06846 R5 2.54942 0.00007 -0.00011 0.00017 0.00006 2.54948 R6 2.74914 -0.00009 -0.00004 -0.00021 -0.00025 2.74889 R7 2.04407 -0.00002 0.00002 -0.00022 -0.00020 2.04387 R8 2.61649 0.00000 -0.00015 -0.00001 -0.00016 2.61633 R9 2.04916 0.00000 0.00004 -0.00021 -0.00017 2.04899 R10 2.87235 -0.00069 -0.00020 0.00006 -0.00013 2.87222 R11 2.69061 0.00027 0.00039 0.00004 0.00043 2.69104 R12 2.08067 -0.00002 -0.00015 -0.00013 -0.00028 2.08038 R13 2.07446 0.00005 -0.00002 -0.00007 -0.00009 2.07437 R14 2.87800 -0.00001 0.00015 0.00015 0.00031 2.87831 R15 2.73483 0.00009 0.00038 -0.00007 0.00031 2.73514 R16 2.07162 0.00002 -0.00005 0.00004 -0.00001 2.07161 R17 2.06448 -0.00004 0.00016 -0.00026 -0.00010 2.06438 R18 2.66865 -0.00002 -0.00041 -0.00008 -0.00049 2.66817 R19 2.30383 0.00015 -0.00003 0.00006 0.00003 2.30386 R20 2.61138 -0.00023 0.00049 -0.00076 -0.00027 2.61111 R21 2.65678 -0.00025 0.00161 -0.00094 0.00068 2.65746 R22 2.30787 0.00036 -0.00081 0.00054 -0.00027 2.30760 R23 2.89929 0.00038 0.00094 -0.00043 0.00050 2.89979 R24 2.69850 -0.00028 -0.00053 0.00027 -0.00027 2.69823 R25 2.08050 0.00004 -0.00011 0.00007 -0.00004 2.08046 R26 2.92268 -0.00020 0.00007 -0.00142 -0.00136 2.92132 R27 2.72331 0.00010 0.00049 0.00020 0.00068 2.72399 R28 2.07298 -0.00002 0.00000 -0.00008 -0.00008 2.07290 R29 2.90361 -0.00004 0.00157 -0.00047 0.00111 2.90472 R30 2.89948 -0.00073 -0.00134 -0.00029 -0.00162 2.89786 R31 2.75609 0.00024 0.00082 0.00014 0.00096 2.75705 R32 2.06426 0.00001 -0.00003 -0.00011 -0.00014 2.06412 R33 2.89867 0.00022 -0.00008 0.00054 0.00046 2.89913 R34 2.67645 0.00004 0.00047 -0.00059 -0.00012 2.67633 R35 2.08261 0.00001 -0.00027 0.00017 -0.00010 2.08251 R36 2.89437 0.00008 -0.00065 0.00044 -0.00021 2.89416 R37 2.68119 0.00013 0.00189 -0.00018 0.00171 2.68289 R38 2.07643 0.00001 -0.00031 0.00018 -0.00013 2.07630 R39 2.68358 -0.00003 -0.00141 0.00068 -0.00073 2.68285 R40 2.08934 -0.00000 0.00046 -0.00046 0.00000 2.08935 R41 2.92041 0.00007 0.00066 0.00048 0.00115 2.92156 R42 2.66554 0.00021 -0.00107 0.00089 -0.00017 2.66537 R43 2.06378 -0.00007 0.00038 -0.00044 -0.00006 2.06372 R44 2.77397 0.00006 -0.00152 0.00060 -0.00092 2.77305 R45 2.67267 -0.00010 0.00120 -0.00034 0.00086 2.67352 R46 2.07158 -0.00005 -0.00027 -0.00014 -0.00042 2.07116 R47 2.66788 -0.00047 -0.00047 0.00047 -0.00001 2.66788 R48 2.65354 -0.00135 -0.00139 -0.00128 -0.00268 2.65086 R49 2.08173 0.00012 0.00018 0.00046 0.00065 2.08237 R50 2.59815 -0.00006 0.00157 -0.00066 0.00091 2.59906 R51 2.32867 0.00039 -0.00066 0.00037 -0.00029 2.32838 R52 1.91676 -0.00001 0.00002 -0.00015 -0.00012 1.91663 R53 1.91582 0.00005 0.00051 -0.00025 0.00026 1.91609 R54 1.83066 0.00002 0.00005 -0.00000 0.00004 1.83070 R55 1.83670 0.00006 -0.00032 0.00028 -0.00004 1.83666 R56 1.83245 0.00001 0.00003 0.00007 0.00009 1.83254 R57 1.83493 0.00009 0.00058 -0.00029 0.00028 1.83521 R58 1.83021 -0.00000 -0.00010 0.00003 -0.00007 1.83014 R59 2.99141 -0.00097 0.00042 -0.00075 -0.00033 2.99108 R60 1.87590 0.00094 0.00077 0.00067 0.00144 1.87734 R61 3.03437 -0.00035 0.00021 -0.00070 -0.00049 3.03388 R62 1.84852 -0.00074 0.00107 0.00057 0.00164 1.85016 R63 2.79573 0.00011 0.00006 -0.00013 -0.00007 2.79565 R64 2.78727 0.00004 -0.00006 -0.00013 -0.00019 2.78708 R65 3.00938 0.00055 0.00126 0.00021 0.00147 3.01085 R66 3.08856 -0.00064 0.00093 0.00142 0.00234 3.09091 R67 3.14414 0.00040 -0.00088 0.00115 0.00026 3.14441 R68 3.03765 0.00037 0.00128 0.00063 0.00191 3.03956 A1 1.87544 -0.00035 -0.00106 -0.00081 -0.00186 1.87357 A2 1.90173 -0.00001 -0.00044 0.00022 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D121 -2.76782 -0.00006 0.00112 0.00002 0.00115 -2.76667 D122 1.40572 0.00002 0.00096 0.00122 0.00218 1.40790 D123 -0.76772 0.00003 0.00006 0.00232 0.00239 -0.76533 D124 -1.17630 0.00001 -0.00454 0.00855 0.00401 -1.17229 D125 -3.10177 -0.00005 -0.00592 0.00844 0.00253 -3.09924 D126 1.03485 0.00002 -0.00548 0.00940 0.00392 1.03876 D127 -0.91796 0.00017 0.00129 -0.00680 -0.00549 -0.92344 D128 -3.05397 0.00009 0.00032 -0.00516 -0.00487 -3.05883 D129 1.20800 0.00015 -0.00046 -0.00482 -0.00527 1.20273 D130 2.73547 0.00005 -0.00039 -0.00274 -0.00314 2.73233 D131 0.58811 -0.00004 0.00058 -0.00571 -0.00513 0.58298 D132 -1.48462 0.00001 0.00207 -0.00530 -0.00324 -1.48786 D133 -1.44485 0.00002 0.00060 -0.00404 -0.00344 -1.44829 D134 2.69098 -0.00007 0.00157 -0.00701 -0.00544 2.68554 D135 0.61824 -0.00001 0.00306 -0.00660 -0.00355 0.61470 D136 0.74822 0.00002 -0.00011 -0.00351 -0.00361 0.74461 D137 -1.39914 -0.00007 0.00087 -0.00647 -0.00561 -1.40475 D138 2.81131 -0.00002 0.00235 -0.00607 -0.00372 2.80759 D139 -2.70931 -0.00002 0.00089 0.00124 0.00213 -2.70719 D140 1.59790 0.00006 0.00008 0.00215 0.00223 1.60013 D141 -0.57055 -0.00000 0.00159 0.00030 0.00189 -0.56866 D142 2.33306 -0.00006 -0.00113 -0.00026 -0.00139 2.33167 D143 -0.96828 -0.00003 0.00215 0.00093 0.00308 -0.96520 D144 -1.83096 0.00001 -0.00222 0.00287 0.00065 -1.83031 D145 1.15088 0.00004 0.00106 0.00406 0.00512 1.15601 D146 0.25105 -0.00005 -0.00302 0.00176 -0.00126 0.24979 D147 -3.05029 -0.00002 0.00026 0.00295 0.00321 -3.04708 D148 -0.26033 0.00002 -0.00372 0.00915 0.00543 -0.25490 D149 -2.47926 -0.00011 -0.00321 0.00631 0.00310 -2.47616 D150 1.77706 -0.00003 -0.00410 0.00840 0.00430 1.78136 D151 -1.12920 -0.00031 -0.00724 0.00021 -0.00709 -1.13629 D152 3.09826 0.00005 -0.00929 0.00038 -0.00893 3.08933 D153 1.02158 0.00027 -0.00918 0.00036 -0.00883 1.01275 D154 3.02139 0.00064 0.01159 0.00270 0.01425 3.03564 D155 -1.19147 0.00100 0.01008 0.00410 0.01421 -1.17725 D156 0.88578 0.00057 0.01046 0.00371 0.01419 0.89997 D157 -2.89873 0.00000 0.00668 -0.00019 0.00658 -2.89215 D158 -0.19453 -0.00034 -0.00956 -0.00011 -0.00977 -0.20430 D159 0.24033 -0.00021 0.00738 -0.00196 0.00552 0.24585 D160 2.94453 -0.00054 -0.00886 -0.00188 -0.01083 2.93370 D161 -0.43697 0.00027 0.01475 -0.00900 0.00576 -0.43121 D162 -2.72339 0.00000 0.01420 -0.00825 0.00595 -2.71744 D163 1.76844 0.00027 0.01418 -0.00707 0.00710 1.77554 D164 0.89496 0.00031 0.01895 0.02528 0.04430 0.93926 D165 -1.34612 0.00073 0.01753 0.02682 0.04433 -1.30178 D166 -3.12999 0.00115 0.01993 0.02498 0.04484 -3.08515 D167 -3.04724 -0.00014 0.00182 -0.00146 0.00036 -3.04688 D168 0.95939 -0.00018 0.00202 -0.00025 0.00177 0.96117 D169 -1.17163 0.00020 0.00263 -0.00017 0.00246 -1.16917 D170 1.48732 0.00058 -0.01685 -0.01221 -0.02906 1.45826 D171 -0.77615 0.00050 -0.01857 -0.01114 -0.02970 -0.80585 D172 -3.00298 -0.00083 -0.01763 -0.01071 -0.02834 -3.03132 D173 -1.57280 0.00060 0.00178 0.00975 0.01153 -1.56127 D174 0.69287 0.00047 0.00147 0.01058 0.01206 0.70494 D175 2.90516 0.00028 0.00208 0.01007 0.01215 2.91731 D176 2.54834 -0.00018 -0.00328 -0.00851 -0.01180 2.53653 D177 -1.50506 0.00004 -0.00297 -0.00780 -0.01073 -1.51578 D178 0.66555 0.00019 -0.00491 -0.00759 -0.01252 0.65302 Item Value Threshold Converged? Maximum Force 0.001554 0.002500 YES RMS Force 0.000268 0.001667 YES Maximum Displacement 0.109139 0.010000 NO RMS Displacement 0.024081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501481 3.739313 -0.254494 2 6 0 -7.660734 2.134574 0.548402 3 6 0 -7.200134 0.882391 0.748464 4 6 0 7.125452 -1.951397 -0.038001 5 6 0 -2.307113 -1.385078 0.062630 6 6 0 -7.010231 3.002918 -0.420530 7 6 0 -5.419264 1.099715 -0.877802 8 6 0 6.342457 -0.722620 -0.470620 9 6 0 -3.525353 -1.930555 0.796310 10 6 0 4.530587 1.472620 0.184809 11 6 0 6.911061 0.590124 0.084446 12 6 0 -4.372630 -2.934161 -0.018980 13 6 0 5.976898 1.760571 -0.248760 14 6 0 -5.388307 -2.005783 -0.691349 15 6 0 -5.642472 -0.994384 0.449994 16 6 0 4.113891 0.110674 -0.383548 17 6 0 2.492261 2.850497 0.459518 18 7 0 -5.918359 2.375371 -1.058931 19 7 0 3.638599 2.547221 -0.237300 20 7 0 -6.135668 0.330428 0.056299 21 8 0 6.472252 -3.088263 -0.593653 22 8 0 8.195966 0.798694 -0.473481 23 8 0 -5.095577 -3.809119 0.833908 24 8 0 6.522345 2.898234 0.402213 25 8 0 -6.554744 -2.682111 -1.105325 26 8 0 0.417968 0.455691 2.014717 27 8 0 2.779640 -2.814167 0.382022 28 8 0 -7.315099 4.149695 -0.700327 29 8 0 -4.456912 0.683672 -1.503853 30 8 0 2.297067 2.413404 1.594849 31 8 0 -0.055581 0.881431 -0.533034 32 8 0 2.165451 -1.699511 -1.909606 33 8 0 5.018740 -0.887382 0.038652 34 8 0 -4.423800 -0.862385 1.156381 35 8 0 -1.507871 -0.677997 1.040453 36 8 0 2.862563 -0.239747 0.144812 37 8 0 0.729954 -1.463070 0.314320 38 15 0 -0.105674 -0.055100 0.611086 39 15 0 2.145501 -1.588917 -0.439034 40 1 0 0.741425 3.087897 -0.702465 41 1 0 1.009541 4.382443 0.478485 42 1 0 1.961716 4.354849 -1.033862 43 1 0 -8.503878 2.522632 1.103663 44 1 0 -7.653587 0.216063 1.473756 45 1 0 7.141104 -1.997085 1.061830 46 1 0 8.157676 -1.850811 -0.397673 47 1 0 -1.714558 -2.209531 -0.350796 48 1 0 -2.601118 -0.694311 -0.730962 49 1 0 6.319504 -0.681728 -1.570552 50 1 0 -3.181204 -2.398602 1.726768 51 1 0 4.471669 1.416036 1.274033 52 1 0 6.963703 0.510827 1.182345 53 1 0 -3.778511 -3.495107 -0.753538 54 1 0 6.002725 1.899225 -1.345361 55 1 0 -4.893664 -1.498417 -1.522331 56 1 0 -6.419115 -1.416147 1.098208 57 1 0 4.063800 0.131742 -1.484153 58 1 0 -5.410223 2.937195 -1.733344 59 1 0 3.642450 2.785956 -1.222735 60 1 0 7.012323 -3.868875 -0.400079 61 1 0 8.480673 1.680572 -0.180456 62 1 0 -4.456139 -4.375260 1.293252 63 1 0 5.908531 3.639140 0.270206 64 1 0 -6.945463 -2.175039 -1.832062 65 1 0 1.074908 1.195450 1.924620 66 1 0 3.690300 -2.983055 0.064633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1729217 0.0347859 0.0304099 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5419.9077492980 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98341354 A.U. after 11 cycles Convg = 0.7385D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002401688 RMS 0.000257547 Step number 36 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.33D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00252 0.00269 0.00291 0.00345 0.00434 Eigenvalues --- 0.00443 0.00534 0.00585 0.00741 0.00905 Eigenvalues --- 0.01286 0.01350 0.01383 0.01470 0.01552 Eigenvalues --- 0.01634 0.02037 0.02082 0.02444 0.02506 Eigenvalues --- 0.02624 0.02645 0.02666 0.02686 0.02749 Eigenvalues --- 0.02804 0.02828 0.02877 0.03033 0.03115 Eigenvalues --- 0.03311 0.03629 0.03733 0.03875 0.04115 Eigenvalues --- 0.04245 0.04275 0.04513 0.04692 0.04786 Eigenvalues --- 0.04897 0.05038 0.05174 0.05231 0.05310 Eigenvalues --- 0.05355 0.05513 0.05547 0.05614 0.05701 Eigenvalues --- 0.05745 0.05768 0.05969 0.05992 0.06022 Eigenvalues --- 0.06110 0.06131 0.06749 0.07134 0.07220 Eigenvalues --- 0.07628 0.07670 0.08057 0.08154 0.08520 Eigenvalues --- 0.08900 0.09384 0.09756 0.10886 0.11412 Eigenvalues --- 0.11513 0.12073 0.12897 0.13166 0.13547 Eigenvalues --- 0.13668 0.13878 0.13966 0.14814 0.15262 Eigenvalues --- 0.15421 0.15786 0.15986 0.15992 0.15998 Eigenvalues --- 0.16002 0.16007 0.16027 0.16029 0.16054 Eigenvalues --- 0.16062 0.16202 0.16268 0.16456 0.16563 Eigenvalues --- 0.17181 0.17564 0.17966 0.18503 0.19042 Eigenvalues --- 0.19219 0.19478 0.20384 0.20454 0.21027 Eigenvalues --- 0.21246 0.21858 0.22022 0.22216 0.22421 Eigenvalues --- 0.22527 0.23163 0.23461 0.24212 0.24326 Eigenvalues --- 0.24630 0.24807 0.25002 0.25337 0.25370 Eigenvalues --- 0.25622 0.26209 0.26801 0.27004 0.27457 Eigenvalues --- 0.27578 0.27929 0.28460 0.28762 0.32860 Eigenvalues --- 0.33676 0.33859 0.34046 0.34050 0.34134 Eigenvalues --- 0.34190 0.34212 0.34238 0.34273 0.34319 Eigenvalues --- 0.34372 0.34540 0.34600 0.34662 0.34728 Eigenvalues --- 0.35646 0.36999 0.38335 0.38873 0.39006 Eigenvalues --- 0.39382 0.39496 0.41531 0.41593 0.41740 Eigenvalues --- 0.41907 0.42554 0.43248 0.45126 0.48407 Eigenvalues --- 0.48895 0.49325 0.50905 0.51129 0.51367 Eigenvalues --- 0.51400 0.51433 0.51508 0.53295 0.54997 Eigenvalues --- 0.55729 0.56527 0.58791 0.60784 0.61169 Eigenvalues --- 0.62521 0.64276 0.65459 0.73217 0.76163 Eigenvalues --- 0.78830 0.91245 0.92738 0.93511 0.94281 Eigenvalues --- 0.95656 0.96883 0.97379 0.99391 0.99889 Eigenvalues --- 1.01948 5.724041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.426 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.11518 -1.21985 0.36558 -1.12423 0.47421 DIIS coeff's: 0.51800 -0.42147 0.22510 0.10679 -0.28855 DIIS coeff's: 0.20783 -0.09775 -0.09514 0.13323 0.10107 Cosine: 0.596 > 0.500 Length: 0.821 GDIIS step was calculated using 15 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02540867 RMS(Int)= 0.00026026 Iteration 2 RMS(Cart)= 0.00047988 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001805 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85433 -0.00009 -0.00159 0.00044 -0.00115 2.85318 R2 2.07242 0.00018 0.00041 0.00004 0.00045 2.07287 R3 2.06394 0.00001 0.00011 0.00013 0.00024 2.06418 R4 2.06846 -0.00003 -0.00035 0.00006 -0.00029 2.06818 R5 2.54948 0.00008 0.00022 0.00005 0.00027 2.54974 R6 2.74889 -0.00000 -0.00040 0.00015 -0.00024 2.74865 R7 2.04387 0.00005 -0.00030 0.00020 -0.00011 2.04377 R8 2.61633 0.00003 0.00003 -0.00011 -0.00008 2.61625 R9 2.04899 0.00007 -0.00026 0.00021 -0.00005 2.04894 R10 2.87222 -0.00067 -0.00071 -0.00012 -0.00083 2.87139 R11 2.69104 0.00024 0.00076 -0.00022 0.00054 2.69158 R12 2.08038 0.00002 -0.00027 0.00015 -0.00012 2.08026 R13 2.07437 0.00006 -0.00014 0.00008 -0.00007 2.07430 R14 2.87831 -0.00005 0.00016 -0.00006 0.00010 2.87840 R15 2.73514 -0.00009 -0.00005 -0.00007 -0.00012 2.73502 R16 2.07161 0.00002 -0.00000 0.00003 0.00003 2.07164 R17 2.06438 0.00005 0.00008 -0.00006 0.00003 2.06440 R18 2.66817 0.00016 -0.00044 0.00029 -0.00015 2.66802 R19 2.30386 0.00019 0.00020 0.00007 0.00027 2.30413 R20 2.61111 -0.00016 -0.00045 -0.00012 -0.00058 2.61053 R21 2.65746 -0.00049 -0.00016 -0.00054 -0.00070 2.65675 R22 2.30760 0.00059 0.00002 0.00043 0.00045 2.30805 R23 2.89979 0.00013 0.00079 -0.00096 -0.00017 2.89963 R24 2.69823 -0.00023 0.00004 0.00031 0.00033 2.69856 R25 2.08046 0.00005 -0.00003 0.00015 0.00012 2.08058 R26 2.92132 -0.00008 -0.00112 -0.00005 -0.00117 2.92015 R27 2.72399 -0.00011 0.00043 -0.00008 0.00035 2.72434 R28 2.07290 0.00000 -0.00009 0.00003 -0.00006 2.07284 R29 2.90472 -0.00015 -0.00030 -0.00020 -0.00050 2.90422 R30 2.89786 -0.00013 -0.00140 0.00071 -0.00070 2.89716 R31 2.75705 0.00011 0.00147 -0.00052 0.00095 2.75800 R32 2.06412 0.00001 -0.00008 0.00009 0.00001 2.06412 R33 2.89913 0.00036 0.00149 -0.00027 0.00122 2.90035 R34 2.67633 0.00010 -0.00020 0.00049 0.00029 2.67661 R35 2.08251 0.00004 -0.00015 0.00023 0.00008 2.08259 R36 2.89416 0.00011 0.00003 0.00067 0.00070 2.89486 R37 2.68289 -0.00029 0.00109 -0.00074 0.00035 2.68324 R38 2.07630 0.00005 -0.00002 0.00005 0.00003 2.07633 R39 2.68285 0.00013 -0.00006 -0.00061 -0.00067 2.68218 R40 2.08935 -0.00002 -0.00004 -0.00010 -0.00014 2.08920 R41 2.92156 -0.00017 0.00042 -0.00064 -0.00023 2.92134 R42 2.66537 0.00030 0.00055 0.00025 0.00080 2.66616 R43 2.06372 -0.00006 0.00003 -0.00015 -0.00012 2.06360 R44 2.77305 0.00019 -0.00081 0.00083 0.00002 2.77307 R45 2.67352 -0.00032 -0.00011 -0.00033 -0.00043 2.67309 R46 2.07116 0.00007 -0.00032 0.00026 -0.00006 2.07110 R47 2.66788 -0.00027 0.00034 0.00056 0.00090 2.66877 R48 2.65086 -0.00062 -0.00282 0.00011 -0.00271 2.64815 R49 2.08237 0.00006 0.00063 0.00004 0.00067 2.08304 R50 2.59906 -0.00017 0.00123 -0.00024 0.00099 2.60005 R51 2.32838 0.00050 -0.00013 0.00029 0.00017 2.32854 R52 1.91663 0.00006 -0.00023 0.00018 -0.00005 1.91658 R53 1.91609 -0.00001 0.00018 0.00008 0.00026 1.91634 R54 1.83070 0.00003 0.00006 0.00007 0.00013 1.83083 R55 1.83666 0.00006 0.00001 0.00006 0.00007 1.83674 R56 1.83254 -0.00002 0.00003 0.00001 0.00004 1.83258 R57 1.83521 -0.00006 0.00056 -0.00067 -0.00011 1.83510 R58 1.83014 0.00003 -0.00002 0.00005 0.00003 1.83017 R59 2.99108 -0.00112 -0.00093 -0.00059 -0.00152 2.98956 R60 1.87734 0.00039 0.00127 -0.00008 0.00120 1.87853 R61 3.03388 -0.00042 -0.00078 -0.00070 -0.00148 3.03240 R62 1.85016 -0.00106 0.00119 -0.00053 0.00066 1.85082 R63 2.79565 0.00022 0.00018 0.00004 0.00021 2.79586 R64 2.78708 0.00008 -0.00014 -0.00004 -0.00018 2.78690 R65 3.01085 0.00022 0.00144 0.00017 0.00161 3.01245 R66 3.09091 -0.00061 0.00222 0.00029 0.00251 3.09342 R67 3.14441 0.00036 0.00047 0.00023 0.00070 3.14511 R68 3.03956 -0.00002 0.00235 0.00033 0.00268 3.04224 A1 1.87357 -0.00026 -0.00223 0.00060 -0.00162 1.87195 A2 1.90150 0.00003 -0.00011 0.00018 0.00007 1.90158 A3 1.97326 0.00012 0.00184 0.00021 0.00205 1.97531 A4 1.88782 0.00011 -0.00092 0.00040 -0.00052 1.88730 A5 1.91196 0.00000 0.00058 -0.00109 -0.00050 1.91146 A6 1.91356 0.00001 0.00066 -0.00027 0.00039 1.91395 A7 2.09457 -0.00004 -0.00028 0.00017 -0.00012 2.09446 A8 2.12119 -0.00002 0.00002 -0.00026 -0.00024 2.12095 A9 2.06734 0.00006 0.00026 0.00008 0.00035 2.06769 A10 2.16323 -0.00006 0.00026 -0.00027 -0.00001 2.16321 A11 2.12562 0.00000 -0.00106 0.00044 -0.00061 2.12501 A12 1.99430 0.00005 0.00080 -0.00017 0.00063 1.99493 A13 1.87345 0.00000 -0.00175 -0.00022 -0.00197 1.87148 A14 1.90206 -0.00014 -0.00013 0.00065 0.00052 1.90258 A15 1.89345 -0.00014 0.00070 -0.00008 0.00062 1.89407 A16 1.94251 -0.00005 -0.00035 -0.00023 -0.00058 1.94193 A17 1.95696 0.00022 0.00070 0.00019 0.00088 1.95784 A18 1.89418 0.00009 0.00081 -0.00028 0.00053 1.89471 A19 1.86627 0.00020 -0.00005 0.00014 0.00008 1.86635 A20 1.92266 -0.00011 0.00006 -0.00052 -0.00046 1.92220 A21 1.94027 0.00004 0.00028 0.00024 0.00052 1.94078 A22 1.90044 -0.00006 -0.00015 -0.00003 -0.00018 1.90026 A23 1.90761 -0.00010 0.00027 -0.00017 0.00010 1.90771 A24 1.92523 0.00004 -0.00040 0.00033 -0.00007 1.92516 A25 1.96240 -0.00007 0.00012 -0.00013 -0.00001 1.96239 A26 2.21749 0.00002 0.00001 0.00000 0.00002 2.21751 A27 2.10329 0.00005 -0.00014 0.00012 -0.00001 2.10328 A28 1.99117 0.00007 0.00017 0.00023 0.00038 1.99156 A29 2.13176 -0.00001 0.00055 -0.00035 0.00022 2.13198 A30 2.15994 -0.00006 -0.00074 0.00019 -0.00053 2.15941 A31 1.97988 0.00024 0.00270 -0.00135 0.00133 1.98121 A32 1.85749 -0.00021 -0.00124 -0.00010 -0.00136 1.85613 A33 1.90196 -0.00014 -0.00102 0.00091 -0.00010 1.90186 A34 1.88938 0.00010 0.00047 0.00052 0.00102 1.89041 A35 1.91489 -0.00001 -0.00073 0.00063 -0.00008 1.91481 A36 1.91910 0.00000 -0.00024 -0.00065 -0.00090 1.91820 A37 2.00075 -0.00012 -0.00062 0.00013 -0.00050 2.00025 A38 1.93206 0.00004 0.00021 0.00052 0.00072 1.93278 A39 1.88647 0.00005 -0.00005 -0.00043 -0.00048 1.88600 A40 1.84544 0.00001 0.00017 -0.00048 -0.00030 1.84515 A41 1.92016 0.00004 0.00132 0.00014 0.00146 1.92161 A42 1.87533 -0.00002 -0.00105 0.00014 -0.00092 1.87442 A43 1.89390 -0.00027 -0.00233 0.00033 -0.00196 1.89195 A44 1.93444 0.00031 0.00138 0.00138 0.00274 1.93717 A45 1.91956 0.00015 -0.00064 0.00153 0.00089 1.92045 A46 1.96145 -0.00001 0.00036 -0.00113 -0.00078 1.96067 A47 1.88486 0.00000 0.00100 -0.00089 0.00009 1.88496 A48 1.86888 -0.00018 0.00024 -0.00122 -0.00097 1.86791 A49 1.92674 -0.00008 0.00137 -0.00078 0.00064 1.92738 A50 1.89618 0.00005 -0.00097 0.00007 -0.00092 1.89526 A51 1.89285 0.00006 0.00101 -0.00048 0.00053 1.89338 A52 1.93320 -0.00005 0.00022 0.00034 0.00054 1.93374 A53 1.87587 0.00003 -0.00144 0.00064 -0.00082 1.87506 A54 1.93878 -0.00002 -0.00015 0.00018 0.00005 1.93882 A55 1.77366 -0.00010 0.00032 -0.00002 0.00030 1.77397 A56 1.94160 0.00004 0.00040 -0.00014 0.00026 1.94186 A57 1.96890 0.00002 0.00040 -0.00013 0.00028 1.96918 A58 1.87509 0.00003 0.00022 0.00001 0.00023 1.87532 A59 1.95473 -0.00001 -0.00131 0.00042 -0.00090 1.95384 A60 1.94157 0.00001 -0.00004 -0.00011 -0.00015 1.94142 A61 1.94847 -0.00000 -0.00141 -0.00024 -0.00158 1.94688 A62 1.96306 0.00004 0.00043 0.00053 0.00094 1.96400 A63 1.90206 0.00002 -0.00031 0.00103 0.00072 1.90278 A64 1.85233 0.00009 0.00214 -0.00226 -0.00014 1.85219 A65 1.87221 -0.00007 0.00002 0.00035 0.00035 1.87256 A66 1.92337 -0.00008 -0.00088 0.00052 -0.00035 1.92302 A67 1.75329 -0.00005 0.00056 -0.00019 0.00037 1.75366 A68 1.96777 -0.00000 -0.00033 0.00009 -0.00025 1.96753 A69 1.89157 0.00004 -0.00039 0.00103 0.00065 1.89222 A70 1.97623 0.00002 -0.00086 0.00009 -0.00077 1.97546 A71 1.90951 0.00004 0.00105 -0.00016 0.00089 1.91040 A72 1.95414 -0.00004 0.00005 -0.00075 -0.00070 1.95344 A73 2.03510 -0.00006 -0.00029 -0.00021 -0.00050 2.03460 A74 1.86296 0.00006 -0.00024 0.00057 0.00034 1.86330 A75 1.87693 -0.00004 0.00022 -0.00059 -0.00037 1.87656 A76 1.91690 -0.00006 0.00025 0.00017 0.00041 1.91731 A77 1.84204 0.00006 0.00023 0.00011 0.00034 1.84238 A78 1.92943 0.00005 -0.00018 -0.00008 -0.00026 1.92917 A79 1.92077 0.00051 -0.00084 -0.00014 -0.00097 1.91980 A80 1.90145 0.00032 0.00137 0.00057 0.00195 1.90340 A81 1.94502 0.00004 -0.00070 -0.00009 -0.00077 1.94425 A82 1.85719 -0.00059 0.00134 -0.00052 0.00078 1.85797 A83 1.91914 -0.00020 -0.00081 -0.00064 -0.00146 1.91768 A84 1.91816 -0.00010 -0.00030 0.00082 0.00057 1.91873 A85 2.02304 -0.00003 0.00164 -0.00013 0.00153 2.02456 A86 2.14172 -0.00014 -0.00114 -0.00031 -0.00143 2.14029 A87 2.11842 0.00017 -0.00055 0.00044 -0.00009 2.11833 A88 2.25286 -0.00000 0.00019 -0.00019 -0.00001 2.25284 A89 2.02849 -0.00001 0.00014 -0.00007 0.00008 2.02858 A90 2.00161 0.00001 -0.00037 0.00027 -0.00009 2.00152 A91 2.12399 -0.00009 -0.00245 -0.00147 -0.00379 2.12020 A92 2.04012 0.00009 -0.00448 0.00110 -0.00321 2.03691 A93 2.03046 -0.00007 -0.00215 -0.00037 -0.00241 2.02805 A94 2.10095 0.00010 -0.00028 0.00026 -0.00006 2.10089 A95 2.07625 -0.00013 -0.00014 0.00003 -0.00013 2.07612 A96 2.09539 0.00003 0.00079 -0.00017 0.00061 2.09600 A97 1.88557 -0.00036 0.00017 -0.00048 -0.00030 1.88527 A98 1.85524 0.00006 -0.00051 0.00140 0.00089 1.85613 A99 1.88449 0.00006 -0.00142 0.00111 -0.00031 1.88419 A100 1.88199 0.00013 0.00177 -0.00216 -0.00039 1.88160 A101 1.87845 -0.00005 0.00004 -0.00023 -0.00019 1.87826 A102 1.95913 -0.00024 -0.00049 0.00004 -0.00045 1.95868 A103 1.91055 0.00023 0.00427 -0.00118 0.00309 1.91364 A104 1.98881 -0.00034 -0.00332 0.00092 -0.00235 1.98646 A105 1.92094 0.00003 0.00025 0.00017 0.00046 1.92140 A106 2.08853 -0.00025 -0.00020 -0.00015 -0.00035 2.08817 A107 2.05181 -0.00240 -0.00128 0.00000 -0.00128 2.05053 A108 2.20396 0.00058 -0.00064 0.00142 0.00078 2.20474 A109 2.06046 -0.00003 -0.00091 0.00010 -0.00081 2.05964 A110 1.75010 0.00042 0.00068 0.00087 0.00154 1.75164 A111 1.83909 -0.00008 0.00073 -0.00072 0.00002 1.83911 A112 2.07797 -0.00009 0.00004 -0.00021 -0.00016 2.07781 A113 1.96138 -0.00000 0.00025 -0.00008 0.00019 1.96157 A114 1.73070 -0.00023 -0.00069 0.00003 -0.00067 1.73003 A115 2.03460 0.00060 0.00130 0.00221 0.00350 2.03811 A116 1.84814 -0.00029 0.00112 -0.00132 -0.00020 1.84793 A117 1.73939 -0.00130 -0.00080 0.00008 -0.00072 1.73867 A118 1.99527 -0.00068 -0.00214 -0.00034 -0.00247 1.99280 A119 2.07691 0.00082 0.00120 -0.00141 -0.00020 2.07671 A120 1.72551 0.00076 -0.00078 0.00052 -0.00024 1.72526 D1 1.69859 0.00009 0.01690 0.01488 0.03178 1.73036 D2 -1.43936 0.00012 0.01494 0.01584 0.03077 -1.40859 D3 -2.54418 0.00009 0.01454 0.01578 0.03032 -2.51386 D4 0.60106 0.00012 0.01258 0.01673 0.02931 0.63037 D5 -0.41200 0.00020 0.01654 0.01571 0.03225 -0.37975 D6 2.73324 0.00023 0.01458 0.01666 0.03124 2.76449 D7 -0.02676 -0.00001 -0.00073 -0.00036 -0.00109 -0.02786 D8 3.12538 -0.00004 -0.00094 -0.00115 -0.00210 3.12328 D9 3.12859 -0.00001 -0.00073 0.00013 -0.00060 3.12799 D10 -0.00245 -0.00003 -0.00094 -0.00066 -0.00161 -0.00406 D11 0.00091 0.00002 0.00243 0.00112 0.00355 0.00446 D12 -3.13900 -0.00000 0.00279 -0.00027 0.00252 -3.13648 D13 3.12916 0.00002 0.00243 0.00064 0.00307 3.13223 D14 -0.01074 -0.00001 0.00279 -0.00075 0.00204 -0.00871 D15 0.05403 -0.00001 -0.00213 -0.00128 -0.00341 0.05062 D16 3.03984 -0.00002 0.00022 -0.00042 -0.00021 3.03962 D17 -3.09740 0.00001 -0.00194 -0.00054 -0.00248 -3.09988 D18 -0.11159 0.00000 0.00040 0.00032 0.00072 -0.11088 D19 3.11699 -0.00016 -0.02193 0.00149 -0.02043 3.09656 D20 1.04128 -0.00030 -0.02324 0.00169 -0.02156 1.01972 D21 -1.02749 -0.00011 -0.02173 0.00204 -0.01970 -1.04719 D22 1.01127 -0.00003 -0.02041 0.00152 -0.01888 0.99239 D23 -1.06444 -0.00016 -0.02172 0.00172 -0.02001 -1.08445 D24 -3.13320 0.00003 -0.02021 0.00207 -0.01815 3.13183 D25 -1.04804 0.00003 -0.02172 0.00154 -0.02017 -1.06821 D26 -3.12375 -0.00010 -0.02303 0.00174 -0.02130 3.13813 D27 1.09067 0.00008 -0.02152 0.00208 -0.01944 1.07123 D28 3.04283 0.00012 0.01408 0.00919 0.02328 3.06611 D29 -1.16043 -0.00008 0.01265 0.00972 0.02237 -1.13806 D30 0.96506 0.00016 0.01393 0.00933 0.02326 0.98832 D31 -2.95640 -0.00001 -0.00018 0.00021 0.00004 -2.95636 D32 1.24136 0.00003 -0.00011 0.00036 0.00024 1.24160 D33 -0.80812 0.00000 0.00107 0.00016 0.00122 -0.80690 D34 -0.89381 -0.00002 -0.00035 -0.00003 -0.00037 -0.89418 D35 -2.97924 0.00002 -0.00029 0.00012 -0.00017 -2.97941 D36 1.25447 -0.00002 0.00089 -0.00008 0.00081 1.25528 D37 1.24582 -0.00003 -0.00063 0.00020 -0.00042 1.24539 D38 -0.83962 0.00001 -0.00057 0.00035 -0.00022 -0.83984 D39 -2.88909 -0.00002 0.00061 0.00015 0.00076 -2.88833 D40 3.07806 0.00001 0.00339 0.00448 0.00787 3.08593 D41 1.00101 0.00007 0.00343 0.00503 0.00847 1.00947 D42 -1.10317 0.00012 0.00385 0.00475 0.00860 -1.09457 D43 -0.00295 0.00001 -0.00167 -0.00036 -0.00203 -0.00498 D44 -3.12017 -0.00002 0.00000 -0.00103 -0.00103 -3.12120 D45 3.13708 0.00003 -0.00200 0.00093 -0.00107 3.13601 D46 0.01985 0.00001 -0.00033 0.00026 -0.00007 0.01979 D47 0.02758 -0.00003 -0.00088 -0.00112 -0.00201 0.02557 D48 -3.13807 -0.00001 -0.00253 -0.00046 -0.00299 -3.14107 D49 -3.14009 0.00009 -0.00049 0.00195 0.00146 -3.13864 D50 -0.02255 0.00011 -0.00214 0.00261 0.00047 -0.02208 D51 -0.05060 0.00003 0.00281 0.00189 0.00469 -0.04591 D52 -3.03470 0.00005 0.00054 0.00100 0.00153 -3.03317 D53 3.11754 -0.00010 0.00239 -0.00123 0.00115 3.11870 D54 0.13344 -0.00008 0.00012 -0.00212 -0.00201 0.13144 D55 -3.02053 -0.00005 0.00288 -0.00051 0.00237 -3.01816 D56 1.13961 0.00003 0.00238 -0.00048 0.00190 1.14150 D57 -0.96963 -0.00002 0.00252 -0.00046 0.00207 -0.96757 D58 -0.96324 -0.00009 0.00327 -0.00110 0.00216 -0.96108 D59 -3.08628 -0.00002 0.00277 -0.00108 0.00169 -3.08460 D60 1.08766 -0.00006 0.00290 -0.00106 0.00185 1.08952 D61 1.13111 -0.00003 0.00284 -0.00120 0.00164 1.13275 D62 -0.99193 0.00004 0.00233 -0.00118 0.00116 -0.99077 D63 -3.10117 0.00000 0.00247 -0.00116 0.00133 -3.09984 D64 -3.03962 0.00014 0.00231 -0.00234 -0.00002 -3.03963 D65 1.10956 -0.00009 -0.00046 -0.00096 -0.00139 1.10818 D66 -0.98215 -0.00015 0.00028 -0.00166 -0.00138 -0.98353 D67 -1.59089 0.00003 -0.00057 0.00106 0.00049 -1.59039 D68 2.70106 0.00003 -0.00115 0.00112 -0.00003 2.70103 D69 0.50508 -0.00003 -0.00173 0.00148 -0.00025 0.50484 D70 0.54229 0.00002 -0.00058 0.00146 0.00088 0.54317 D71 -1.44895 0.00002 -0.00115 0.00151 0.00036 -1.44859 D72 2.63826 -0.00004 -0.00174 0.00187 0.00014 2.63840 D73 2.56224 0.00002 -0.00107 0.00143 0.00036 2.56260 D74 0.57100 0.00002 -0.00165 0.00148 -0.00017 0.57083 D75 -1.62497 -0.00004 -0.00223 0.00184 -0.00039 -1.62536 D76 1.99370 -0.00014 -0.00101 -0.00239 -0.00340 1.99030 D77 -0.18288 -0.00002 -0.00048 -0.00254 -0.00303 -0.18591 D78 -2.23319 -0.00006 -0.00158 -0.00253 -0.00412 -2.23730 D79 -0.89883 0.00014 -0.00329 -0.00147 -0.00477 -0.90359 D80 -2.97895 0.00000 -0.00534 0.00123 -0.00413 -2.98308 D81 1.16600 0.00006 -0.00430 -0.00053 -0.00483 1.16118 D82 -3.06052 0.00014 -0.00306 -0.00118 -0.00424 -3.06476 D83 1.14255 -0.00000 -0.00512 0.00152 -0.00360 1.13894 D84 -0.99568 0.00006 -0.00407 -0.00024 -0.00430 -0.99999 D85 1.15946 0.00007 -0.00382 -0.00148 -0.00530 1.15417 D86 -0.92066 -0.00007 -0.00588 0.00121 -0.00466 -0.92532 D87 -3.05889 -0.00000 -0.00483 -0.00054 -0.00536 -3.06425 D88 0.98140 0.00019 0.00940 -0.00139 0.00802 0.98942 D89 3.01139 -0.00006 0.01130 -0.00177 0.00955 3.02094 D90 -1.15241 0.00005 0.01149 -0.00042 0.01107 -1.14133 D91 3.12685 0.00038 0.00975 -0.00017 0.00959 3.13644 D92 -1.12634 0.00014 0.01165 -0.00055 0.01112 -1.11522 D93 0.99305 0.00024 0.01185 0.00081 0.01264 1.00569 D94 -1.09883 0.00015 0.01089 -0.00290 0.00800 -1.09083 D95 0.93116 -0.00009 0.01279 -0.00327 0.00953 0.94069 D96 3.05055 0.00002 0.01299 -0.00192 0.01105 3.06160 D97 -2.64449 -0.00016 -0.00799 0.00244 -0.00551 -2.65000 D98 0.95321 0.00002 0.01295 0.00431 0.01725 0.97046 D99 1.51619 -0.00003 -0.00623 0.00182 -0.00440 1.51179 D100 -1.16929 0.00016 0.01471 0.00369 0.01836 -1.15092 D101 -0.55075 0.00009 -0.00781 0.00433 -0.00345 -0.55420 D102 3.04696 0.00028 0.01314 0.00620 0.01931 3.06627 D103 0.90904 -0.00000 -0.00220 0.00230 0.00013 0.90917 D104 3.05368 0.00010 -0.00110 0.00132 0.00024 3.05391 D105 -1.17355 0.00002 -0.00104 0.00096 -0.00006 -1.17361 D106 3.01003 -0.00002 -0.00236 0.00209 -0.00025 3.00978 D107 -1.12852 0.00008 -0.00126 0.00112 -0.00014 -1.12866 D108 0.92743 0.00000 -0.00119 0.00076 -0.00044 0.92700 D109 -1.15230 -0.00005 -0.00333 0.00293 -0.00039 -1.15269 D110 0.99234 0.00005 -0.00223 0.00195 -0.00028 0.99206 D111 3.04830 -0.00003 -0.00216 0.00159 -0.00058 3.04772 D112 3.03324 -0.00011 0.00680 -0.00216 0.00465 3.03789 D113 0.91415 -0.00002 0.00559 -0.00146 0.00412 0.91827 D114 -1.16926 -0.00002 0.00735 -0.00260 0.00476 -1.16450 D115 -0.66074 -0.00002 0.00116 -0.00005 0.00110 -0.65963 D116 -2.76935 -0.00001 0.00199 -0.00009 0.00190 -2.76745 D117 1.34060 0.00001 0.00244 0.00006 0.00249 1.34310 D118 1.37947 -0.00000 0.00183 -0.00022 0.00162 1.38109 D119 -0.72914 0.00001 0.00267 -0.00025 0.00242 -0.72673 D120 -2.90237 0.00003 0.00312 -0.00011 0.00301 -2.89936 D121 -2.76667 0.00002 0.00110 -0.00008 0.00102 -2.76565 D122 1.40790 0.00003 0.00194 -0.00012 0.00182 1.40972 D123 -0.76533 0.00005 0.00238 0.00002 0.00241 -0.76292 D124 -1.17229 -0.00006 -0.00083 0.00046 -0.00037 -1.17266 D125 -3.09924 0.00002 -0.00152 0.00055 -0.00097 -3.10021 D126 1.03876 0.00001 -0.00001 0.00010 0.00009 1.03885 D127 -0.92344 0.00017 0.01144 -0.00151 0.00993 -0.91351 D128 -3.05883 0.00009 0.01145 -0.00002 0.01142 -3.04741 D129 1.20273 0.00017 0.01072 0.00054 0.01126 1.21399 D130 2.73233 -0.00002 -0.00179 -0.00092 -0.00271 2.72962 D131 0.58298 0.00007 -0.00172 -0.00145 -0.00317 0.57980 D132 -1.48786 -0.00001 -0.00151 -0.00135 -0.00286 -1.49072 D133 -1.44829 -0.00004 -0.00225 -0.00089 -0.00314 -1.45143 D134 2.68554 0.00004 -0.00218 -0.00142 -0.00360 2.68194 D135 0.61470 -0.00003 -0.00197 -0.00131 -0.00328 0.61141 D136 0.74461 -0.00005 -0.00200 -0.00194 -0.00393 0.74068 D137 -1.40475 0.00003 -0.00193 -0.00247 -0.00439 -1.40914 D138 2.80759 -0.00004 -0.00172 -0.00236 -0.00407 2.80352 D139 -2.70719 -0.00000 0.00160 0.00197 0.00356 -2.70362 D140 1.60013 0.00005 0.00166 0.00209 0.00374 1.60388 D141 -0.56866 0.00001 0.00088 0.00282 0.00370 -0.56495 D142 2.33167 -0.00005 -0.00466 0.00073 -0.00394 2.32773 D143 -0.96520 -0.00005 -0.00244 0.00162 -0.00082 -0.96602 D144 -1.83031 -0.00007 -0.00499 0.00147 -0.00352 -1.83383 D145 1.15601 -0.00007 -0.00277 0.00236 -0.00040 1.15561 D146 0.24979 -0.00001 -0.00494 0.00152 -0.00342 0.24637 D147 -3.04708 -0.00001 -0.00272 0.00242 -0.00030 -3.04738 D148 -0.25490 -0.00006 0.00136 0.00239 0.00376 -0.25114 D149 -2.47616 0.00003 0.00173 0.00216 0.00389 -2.47227 D150 1.78136 -0.00004 0.00140 0.00197 0.00338 1.78473 D151 -1.13629 -0.00013 -0.00706 0.00292 -0.00416 -1.14045 D152 3.08933 -0.00044 -0.00902 0.00261 -0.00641 3.08292 D153 1.01275 0.00014 -0.00904 0.00228 -0.00676 1.00599 D154 3.03564 0.00060 0.01417 0.00016 0.01430 3.04995 D155 -1.17725 0.00104 0.01459 0.00001 0.01462 -1.16264 D156 0.89997 0.00041 0.01425 -0.00062 0.01364 0.91360 D157 -2.89215 0.00011 0.00849 0.00078 0.00934 -2.88281 D158 -0.20430 -0.00003 -0.01273 -0.00071 -0.01351 -0.21781 D159 0.24585 0.00008 0.01042 -0.00016 0.01033 0.25618 D160 2.93370 -0.00006 -0.01080 -0.00165 -0.01252 2.92118 D161 -0.43121 0.00023 0.00909 0.00264 0.01174 -0.41947 D162 -2.71744 0.00001 0.00908 0.00211 0.01120 -2.70624 D163 1.77554 0.00013 0.00944 0.00198 0.01141 1.78695 D164 0.93926 0.00024 0.05245 0.01180 0.06425 1.00351 D165 -1.30178 0.00096 0.05339 0.01172 0.06510 -1.23668 D166 -3.08515 0.00065 0.05419 0.01145 0.06565 -3.01951 D167 -3.04688 0.00007 0.00332 -0.00078 0.00254 -3.04434 D168 0.96117 -0.00019 0.00392 -0.00153 0.00239 0.96355 D169 -1.16917 0.00003 0.00408 -0.00133 0.00275 -1.16642 D170 1.45826 0.00069 -0.02442 -0.00255 -0.02696 1.43130 D171 -0.80585 0.00065 -0.02545 -0.00414 -0.02960 -0.83545 D172 -3.03132 -0.00051 -0.02526 -0.00259 -0.02785 -3.05917 D173 -1.56127 0.00043 0.01169 0.00724 0.01893 -1.54234 D174 0.70494 0.00033 0.01127 0.00675 0.01803 0.72297 D175 2.91731 0.00008 0.01103 0.00648 0.01750 2.93481 D176 2.53653 -0.00019 -0.01340 -0.00523 -0.01861 2.51792 D177 -1.51578 0.00004 -0.01157 -0.00317 -0.01474 -1.53053 D178 0.65302 0.00022 -0.01418 -0.00400 -0.01819 0.63483 Item Value Threshold Converged? Maximum Force 0.002402 0.002500 YES RMS Force 0.000258 0.001667 YES Maximum Displacement 0.173555 0.010000 NO RMS Displacement 0.025394 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513607 3.743440 -0.282265 2 6 0 -7.652543 2.139768 0.566008 3 6 0 -7.195134 0.885897 0.763761 4 6 0 7.101460 -1.970573 0.003932 5 6 0 -2.310891 -1.391117 0.056344 6 6 0 -6.999131 3.008365 -0.400545 7 6 0 -5.417009 1.100087 -0.865329 8 6 0 6.337398 -0.735953 -0.444083 9 6 0 -3.525497 -1.935861 0.796670 10 6 0 4.536433 1.475793 0.182430 11 6 0 6.909667 0.574013 0.113530 12 6 0 -4.378383 -2.936567 -0.015151 13 6 0 5.989504 1.751910 -0.235001 14 6 0 -5.396652 -2.005780 -0.681080 15 6 0 -5.642457 -0.994307 0.461865 16 6 0 4.117037 0.118352 -0.393673 17 6 0 2.500944 2.858155 0.439575 18 7 0 -5.911275 2.377822 -1.042664 19 7 0 3.654764 2.556800 -0.246685 20 7 0 -6.132343 0.332388 0.070340 21 8 0 6.426932 -3.103029 -0.535741 22 8 0 8.203365 0.768807 -0.429240 23 8 0 -5.097807 -3.812343 0.840179 24 8 0 6.536897 2.886561 0.418817 25 8 0 -6.567434 -2.680093 -1.087444 26 8 0 0.431264 0.446151 1.989498 27 8 0 2.786190 -2.795808 0.344015 28 8 0 -7.299365 4.157440 -0.676515 29 8 0 -4.456646 0.681673 -1.493315 30 8 0 2.296959 2.422487 1.574003 31 8 0 -0.074300 0.889705 -0.547759 32 8 0 2.169997 -1.681395 -1.949555 33 8 0 5.004823 -0.888045 0.046169 34 8 0 -4.421036 -0.867461 1.163975 35 8 0 -1.504595 -0.686671 1.030178 36 8 0 2.853063 -0.220606 0.107557 37 8 0 0.727114 -1.459752 0.272313 38 15 0 -0.108457 -0.055811 0.589684 39 15 0 2.146317 -1.575741 -0.478773 40 1 0 0.741608 3.090523 -0.707635 41 1 0 1.036258 4.406938 0.442348 42 1 0 1.970552 4.337208 -1.080025 43 1 0 -8.494834 2.528630 1.121891 44 1 0 -7.649985 0.220289 1.488801 45 1 0 7.117813 -2.002506 1.104174 46 1 0 8.134522 -1.891991 -0.358694 47 1 0 -1.722202 -2.216212 -0.361343 48 1 0 -2.608172 -0.699021 -0.734885 49 1 0 6.330089 -0.699321 -1.544445 50 1 0 -3.176033 -2.404536 1.724789 51 1 0 4.464430 1.417359 1.270774 52 1 0 6.947900 0.498813 1.212353 53 1 0 -3.789493 -3.497010 -0.754312 54 1 0 6.029899 1.887159 -1.331512 55 1 0 -4.907130 -1.499632 -1.515747 56 1 0 -6.418135 -1.413891 1.112587 57 1 0 4.091062 0.139779 -1.495458 58 1 0 -5.401811 2.939221 -1.716388 59 1 0 3.660304 2.784343 -1.234897 60 1 0 6.943036 -3.892627 -0.314819 61 1 0 8.494869 1.647442 -0.133046 62 1 0 -4.456347 -4.380290 1.294493 63 1 0 5.925943 3.629545 0.285640 64 1 0 -6.960035 -2.173955 -1.813838 65 1 0 1.077632 1.195642 1.896447 66 1 0 3.718848 -2.922381 0.073137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1730817 0.0348248 0.0304287 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5421.4639795688 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98360185 A.U. after 11 cycles Convg = 0.5587D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001066659 RMS 0.000157700 Step number 37 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.82D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00236 0.00274 0.00285 0.00325 0.00413 Eigenvalues --- 0.00437 0.00530 0.00580 0.00698 0.00905 Eigenvalues --- 0.01284 0.01347 0.01377 0.01462 0.01551 Eigenvalues --- 0.01632 0.02036 0.02080 0.02440 0.02518 Eigenvalues --- 0.02625 0.02649 0.02667 0.02693 0.02754 Eigenvalues --- 0.02807 0.02837 0.02882 0.03037 0.03118 Eigenvalues --- 0.03319 0.03617 0.03754 0.03847 0.04113 Eigenvalues --- 0.04249 0.04271 0.04513 0.04717 0.04736 Eigenvalues --- 0.04909 0.05075 0.05180 0.05243 0.05338 Eigenvalues --- 0.05360 0.05521 0.05546 0.05615 0.05702 Eigenvalues --- 0.05743 0.05779 0.05969 0.05971 0.06020 Eigenvalues --- 0.06091 0.06152 0.06750 0.07138 0.07211 Eigenvalues --- 0.07616 0.07696 0.08037 0.08184 0.08513 Eigenvalues --- 0.08846 0.09382 0.09766 0.10888 0.11376 Eigenvalues --- 0.11513 0.11903 0.12892 0.13127 0.13535 Eigenvalues --- 0.13675 0.13851 0.13948 0.14808 0.15332 Eigenvalues --- 0.15424 0.15795 0.15984 0.15989 0.15998 Eigenvalues --- 0.16002 0.16006 0.16026 0.16030 0.16056 Eigenvalues --- 0.16091 0.16183 0.16258 0.16470 0.16509 Eigenvalues --- 0.17175 0.17514 0.17920 0.18431 0.18998 Eigenvalues --- 0.19095 0.19459 0.20376 0.20434 0.20893 Eigenvalues --- 0.21284 0.21886 0.22057 0.22344 0.22379 Eigenvalues --- 0.22713 0.23279 0.23454 0.24259 0.24555 Eigenvalues --- 0.24661 0.24835 0.25007 0.25339 0.25427 Eigenvalues --- 0.25868 0.26214 0.26892 0.27079 0.27433 Eigenvalues --- 0.27581 0.27856 0.28479 0.28762 0.32688 Eigenvalues --- 0.33688 0.33858 0.34034 0.34047 0.34135 Eigenvalues --- 0.34166 0.34213 0.34238 0.34272 0.34309 Eigenvalues --- 0.34373 0.34539 0.34595 0.34651 0.34728 Eigenvalues --- 0.35340 0.36910 0.38380 0.38809 0.38995 Eigenvalues --- 0.39349 0.39568 0.41553 0.41579 0.41728 Eigenvalues --- 0.42026 0.42610 0.43502 0.45028 0.48407 Eigenvalues --- 0.48910 0.49330 0.50828 0.51119 0.51325 Eigenvalues --- 0.51399 0.51434 0.51508 0.53294 0.54683 Eigenvalues --- 0.55528 0.56480 0.58837 0.60787 0.61172 Eigenvalues --- 0.62525 0.64270 0.65481 0.73593 0.76263 Eigenvalues --- 0.78811 0.90991 0.92728 0.93433 0.93789 Eigenvalues --- 0.95188 0.95953 0.96904 0.99386 0.99841 Eigenvalues --- 1.01256 5.188331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.164 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.52572 -0.00750 -0.66979 0.17743 -0.24563 DIIS coeff's: 0.07068 0.25102 -0.18934 0.03491 -0.04659 DIIS coeff's: 0.00570 0.07134 -0.07876 -0.09377 0.10330 DIIS coeff's: 0.08346 0.01792 -0.04092 0.03082 Cosine: 0.558 > 0.500 Length: 1.245 GDIIS step was calculated using 19 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02788384 RMS(Int)= 0.00034740 Iteration 2 RMS(Cart)= 0.00061892 RMS(Int)= 0.00002591 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85318 0.00012 -0.00093 0.00043 -0.00050 2.85268 R2 2.07287 0.00013 0.00041 0.00007 0.00048 2.07335 R3 2.06418 0.00001 0.00017 0.00011 0.00028 2.06446 R4 2.06818 0.00001 -0.00019 0.00002 -0.00017 2.06801 R5 2.54974 0.00000 0.00018 -0.00005 0.00013 2.54987 R6 2.74865 0.00007 -0.00017 0.00018 0.00001 2.74866 R7 2.04377 0.00009 -0.00007 0.00020 0.00012 2.04389 R8 2.61625 0.00002 -0.00004 -0.00000 -0.00005 2.61621 R9 2.04894 0.00008 -0.00003 0.00016 0.00013 2.04908 R10 2.87139 -0.00020 -0.00075 0.00098 0.00022 2.87161 R11 2.69158 0.00022 0.00069 0.00023 0.00092 2.69250 R12 2.08026 0.00002 -0.00019 0.00008 -0.00011 2.08015 R13 2.07430 0.00004 -0.00011 0.00006 -0.00005 2.07425 R14 2.87840 -0.00004 0.00000 0.00012 0.00013 2.87853 R15 2.73502 -0.00007 -0.00023 0.00011 -0.00012 2.73490 R16 2.07164 0.00001 -0.00005 0.00009 0.00003 2.07168 R17 2.06440 0.00002 0.00005 -0.00006 -0.00000 2.06440 R18 2.66802 0.00021 -0.00017 0.00032 0.00015 2.66816 R19 2.30413 0.00001 0.00022 -0.00011 0.00011 2.30424 R20 2.61053 0.00001 -0.00032 0.00010 -0.00022 2.61031 R21 2.65675 -0.00030 -0.00023 -0.00038 -0.00062 2.65614 R22 2.30805 0.00029 0.00020 0.00016 0.00036 2.30841 R23 2.89963 0.00020 0.00017 0.00017 0.00034 2.89997 R24 2.69856 -0.00030 -0.00013 -0.00001 -0.00014 2.69842 R25 2.08058 0.00001 0.00007 -0.00006 0.00000 2.08058 R26 2.92015 0.00010 -0.00076 0.00057 -0.00021 2.91994 R27 2.72434 -0.00014 0.00014 -0.00005 0.00010 2.72444 R28 2.07284 0.00001 0.00003 -0.00004 -0.00001 2.07283 R29 2.90422 -0.00014 -0.00057 -0.00055 -0.00112 2.90310 R30 2.89716 -0.00026 -0.00156 0.00068 -0.00088 2.89628 R31 2.75800 -0.00007 0.00042 -0.00003 0.00038 2.75839 R32 2.06412 0.00000 -0.00007 0.00009 0.00001 2.06414 R33 2.90035 0.00032 0.00176 0.00007 0.00183 2.90219 R34 2.67661 -0.00011 -0.00017 -0.00025 -0.00042 2.67619 R35 2.08259 0.00000 0.00004 -0.00001 0.00003 2.08261 R36 2.89486 -0.00001 0.00017 0.00006 0.00022 2.89508 R37 2.68324 -0.00040 0.00017 -0.00059 -0.00042 2.68282 R38 2.07633 0.00004 0.00011 -0.00002 0.00009 2.07642 R39 2.68218 0.00024 0.00016 -0.00004 0.00013 2.68230 R40 2.08920 0.00001 -0.00020 0.00010 -0.00010 2.08910 R41 2.92134 -0.00011 -0.00025 -0.00003 -0.00028 2.92106 R42 2.66616 0.00014 0.00052 0.00007 0.00060 2.66676 R43 2.06360 -0.00003 -0.00008 -0.00004 -0.00012 2.06348 R44 2.77307 0.00026 -0.00013 0.00069 0.00056 2.77363 R45 2.67309 -0.00023 -0.00025 -0.00037 -0.00060 2.67248 R46 2.07110 0.00008 -0.00004 0.00014 0.00010 2.07119 R47 2.66877 -0.00023 0.00037 0.00059 0.00095 2.66972 R48 2.64815 -0.00026 -0.00306 0.00065 -0.00241 2.64574 R49 2.08304 -0.00002 0.00065 -0.00017 0.00048 2.08352 R50 2.60005 0.00004 0.00089 0.00029 0.00118 2.60123 R51 2.32854 0.00028 0.00014 -0.00004 0.00010 2.32864 R52 1.91658 0.00009 -0.00003 0.00015 0.00012 1.91670 R53 1.91634 -0.00000 0.00013 0.00012 0.00025 1.91659 R54 1.83083 0.00002 0.00006 0.00008 0.00014 1.83097 R55 1.83674 -0.00001 0.00007 -0.00006 0.00001 1.83675 R56 1.83258 -0.00004 0.00004 -0.00007 -0.00003 1.83255 R57 1.83510 0.00005 0.00002 0.00007 0.00008 1.83519 R58 1.83017 -0.00000 0.00001 -0.00004 -0.00003 1.83014 R59 2.98956 -0.00035 -0.00045 -0.00034 -0.00079 2.98877 R60 1.87853 -0.00025 0.00031 -0.00012 0.00019 1.87872 R61 3.03240 -0.00028 -0.00098 -0.00047 -0.00145 3.03095 R62 1.85082 -0.00063 0.00102 0.00001 0.00102 1.85184 R63 2.79586 0.00012 0.00008 0.00008 0.00016 2.79603 R64 2.78690 0.00004 -0.00019 -0.00002 -0.00021 2.78669 R65 3.01245 -0.00031 0.00080 -0.00005 0.00076 3.01321 R66 3.09342 -0.00065 0.00249 0.00026 0.00275 3.09617 R67 3.14511 0.00008 0.00084 0.00006 0.00089 3.14600 R68 3.04224 -0.00086 0.00107 -0.00013 0.00093 3.04317 A1 1.87195 -0.00018 -0.00162 -0.00035 -0.00197 1.86998 A2 1.90158 0.00006 0.00014 0.00058 0.00072 1.90230 A3 1.97531 0.00004 0.00171 0.00005 0.00176 1.97707 A4 1.88730 0.00009 -0.00067 0.00051 -0.00015 1.88714 A5 1.91146 0.00001 -0.00016 -0.00035 -0.00051 1.91095 A6 1.91395 -0.00002 0.00046 -0.00040 0.00005 1.91400 A7 2.09446 -0.00000 -0.00005 0.00005 -0.00000 2.09445 A8 2.12095 -0.00002 -0.00018 -0.00001 -0.00018 2.12077 A9 2.06769 0.00002 0.00023 -0.00004 0.00019 2.06788 A10 2.16321 -0.00004 -0.00003 -0.00007 -0.00010 2.16311 A11 2.12501 0.00007 -0.00035 0.00041 0.00006 2.12507 A12 1.99493 -0.00003 0.00039 -0.00034 0.00005 1.99498 A13 1.87148 0.00017 -0.00201 0.00087 -0.00114 1.87034 A14 1.90258 -0.00009 0.00020 0.00062 0.00082 1.90341 A15 1.89407 -0.00011 0.00075 0.00000 0.00075 1.89482 A16 1.94193 -0.00005 -0.00058 0.00019 -0.00039 1.94153 A17 1.95784 0.00004 0.00102 -0.00113 -0.00011 1.95773 A18 1.89471 0.00005 0.00062 -0.00050 0.00012 1.89484 A19 1.86635 0.00013 0.00006 0.00011 0.00018 1.86654 A20 1.92220 -0.00005 -0.00025 0.00016 -0.00009 1.92212 A21 1.94078 -0.00000 0.00021 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D139 -2.70362 0.00002 0.00242 0.00203 0.00446 -2.69916 D140 1.60388 0.00003 0.00252 0.00226 0.00477 1.60864 D141 -0.56495 0.00001 0.00231 0.00199 0.00430 -0.56065 D142 2.32773 -0.00001 -0.00329 0.00197 -0.00134 2.32638 D143 -0.96602 -0.00002 -0.00242 0.00231 -0.00013 -0.96614 D144 -1.83383 -0.00000 -0.00328 0.00222 -0.00103 -1.83487 D145 1.15561 -0.00001 -0.00240 0.00257 0.00018 1.15579 D146 0.24637 0.00001 -0.00307 0.00211 -0.00096 0.24541 D147 -3.04738 0.00001 -0.00220 0.00246 0.00026 -3.04712 D148 -0.25114 -0.00005 0.00165 0.00009 0.00173 -0.24941 D149 -2.47227 0.00000 0.00179 0.00008 0.00187 -2.47040 D150 1.78473 0.00002 0.00137 0.00077 0.00215 1.78688 D151 -1.14045 -0.00015 -0.00569 0.00273 -0.00296 -1.14341 D152 3.08292 0.00005 -0.00680 0.00306 -0.00374 3.07918 D153 1.00599 0.00016 -0.00742 0.00333 -0.00408 1.00191 D154 3.04995 0.00044 0.01914 0.00314 0.02227 3.07222 D155 -1.16264 0.00060 0.01939 0.00177 0.02115 -1.14148 D156 0.91360 0.00034 0.01865 0.00151 0.02016 0.93377 D157 -2.88281 0.00011 0.01113 0.00346 0.01464 -2.86817 D158 -0.21781 0.00004 -0.00588 -0.00058 -0.00653 -0.22435 D159 0.25618 0.00002 0.01006 0.00454 0.01467 0.27085 D160 2.92118 -0.00005 -0.00695 0.00050 -0.00651 2.91467 D161 -0.41947 0.00011 0.00264 0.00197 0.00462 -0.41485 D162 -2.70624 -0.00005 0.00236 0.00202 0.00438 -2.70186 D163 1.78695 0.00005 0.00342 0.00174 0.00515 1.79210 D164 1.00351 0.00016 0.06681 0.00880 0.07560 1.07911 D165 -1.23668 0.00047 0.06869 0.00901 0.07771 -1.15898 D166 -3.01951 0.00062 0.06887 0.00856 0.07745 -2.94206 D167 -3.04434 0.00009 0.00310 -0.00063 0.00247 -3.04187 D168 0.96355 -0.00010 0.00316 -0.00067 0.00249 0.96604 D169 -1.16642 -0.00006 0.00345 -0.00125 0.00220 -1.16423 D170 1.43130 0.00052 -0.02845 -0.00162 -0.03007 1.40123 D171 -0.83545 0.00041 -0.02996 -0.00232 -0.03229 -0.86774 D172 -3.05917 -0.00003 -0.02820 -0.00055 -0.02875 -3.08792 D173 -1.54234 0.00031 0.01734 0.00269 0.02003 -1.52231 D174 0.72297 0.00023 0.01742 0.00251 0.01993 0.74289 D175 2.93481 0.00014 0.01693 0.00291 0.01984 2.95465 D176 2.51792 -0.00028 -0.01941 -0.00452 -0.02392 2.49400 D177 -1.53053 0.00009 -0.01489 -0.00335 -0.01825 -1.54878 D178 0.63483 -0.00005 -0.01833 -0.00480 -0.02313 0.61170 Item Value Threshold Converged? Maximum Force 0.001067 0.002500 YES RMS Force 0.000158 0.001667 YES Maximum Displacement 0.178422 0.010000 NO RMS Displacement 0.027888 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527964 3.745892 -0.308644 2 6 0 -7.649360 2.138797 0.586551 3 6 0 -7.191490 0.884744 0.782543 4 6 0 7.067928 -1.996146 0.046266 5 6 0 -2.312005 -1.393164 0.050896 6 6 0 -6.999832 3.007027 -0.382957 7 6 0 -5.420213 1.098229 -0.853762 8 6 0 6.329768 -0.752334 -0.419791 9 6 0 -3.522193 -1.937931 0.798542 10 6 0 4.545679 1.480828 0.179256 11 6 0 6.907627 0.552717 0.144043 12 6 0 -4.379533 -2.938719 -0.008259 13 6 0 6.006127 1.741671 -0.219659 14 6 0 -5.400946 -2.007504 -0.669023 15 6 0 -5.640445 -0.995955 0.474997 16 6 0 4.120033 0.130978 -0.408729 17 6 0 2.513482 2.865639 0.421234 18 7 0 -5.915017 2.375820 -1.029721 19 7 0 3.676502 2.570754 -0.253463 20 7 0 -6.131321 0.331209 0.085188 21 8 0 6.373886 -3.121036 -0.485723 22 8 0 8.211383 0.730862 -0.379452 23 8 0 -5.095322 -3.813696 0.850558 24 8 0 6.557484 2.872096 0.438278 25 8 0 -6.574471 -2.681667 -1.068764 26 8 0 0.446805 0.440058 1.963958 27 8 0 2.798473 -2.769002 0.308893 28 8 0 -7.299867 4.156747 -0.656706 29 8 0 -4.462982 0.679100 -1.486408 30 8 0 2.300011 2.428149 1.553270 31 8 0 -0.092629 0.903222 -0.562206 32 8 0 2.175327 -1.662263 -1.989451 33 8 0 4.986960 -0.887278 0.046764 34 8 0 -4.416114 -0.870082 1.171546 35 8 0 -1.497958 -0.691690 1.020324 36 8 0 2.843589 -0.194454 0.065580 37 8 0 0.726252 -1.451495 0.228422 38 15 0 -0.109298 -0.052074 0.567541 39 15 0 2.148816 -1.558398 -0.518699 40 1 0 0.746180 3.090443 -0.712352 41 1 0 1.063285 4.428481 0.406633 42 1 0 1.980855 4.318837 -1.123634 43 1 0 -8.489360 2.527782 1.145932 44 1 0 -7.643473 0.219285 1.509617 45 1 0 7.077353 -2.017286 1.146791 46 1 0 8.104343 -1.941947 -0.311135 47 1 0 -1.726931 -2.218247 -0.371912 48 1 0 -2.613915 -0.699423 -0.737131 49 1 0 6.341826 -0.719293 -1.520226 50 1 0 -3.166953 -2.406286 1.724622 51 1 0 4.459120 1.416900 1.266238 52 1 0 6.928292 0.479695 1.243499 53 1 0 -3.794728 -3.499373 -0.750569 54 1 0 6.062494 1.873925 -1.315777 55 1 0 -4.915786 -1.502104 -1.506603 56 1 0 -6.413834 -1.414526 1.129172 57 1 0 4.117890 0.154657 -1.511025 58 1 0 -5.408273 2.936823 -1.705914 59 1 0 3.686198 2.794639 -1.242613 60 1 0 6.861533 -3.920242 -0.236226 61 1 0 8.508336 1.607133 -0.081650 62 1 0 -4.451837 -4.379371 1.304804 63 1 0 5.951873 3.619267 0.303801 64 1 0 -6.968515 -2.177768 -1.795915 65 1 0 1.086488 1.195230 1.869599 66 1 0 3.751466 -2.843824 0.093222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1733830 0.0348445 0.0304431 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5423.4567009123 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98369706 A.U. after 11 cycles Convg = 0.6980D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000914249 RMS 0.000091987 Step number 38 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.95D-01 RLast= 1.97D-01 DXMaxT set to 5.90D-01 Eigenvalues --- 0.00212 0.00270 0.00286 0.00349 0.00432 Eigenvalues --- 0.00468 0.00534 0.00582 0.00693 0.00943 Eigenvalues --- 0.01286 0.01344 0.01374 0.01461 0.01552 Eigenvalues --- 0.01628 0.02046 0.02078 0.02441 0.02511 Eigenvalues --- 0.02626 0.02649 0.02669 0.02703 0.02761 Eigenvalues --- 0.02807 0.02838 0.02878 0.03037 0.03117 Eigenvalues --- 0.03318 0.03630 0.03773 0.03845 0.04138 Eigenvalues --- 0.04242 0.04272 0.04507 0.04714 0.04731 Eigenvalues --- 0.04900 0.05057 0.05182 0.05234 0.05328 Eigenvalues --- 0.05346 0.05540 0.05557 0.05613 0.05700 Eigenvalues --- 0.05732 0.05774 0.05960 0.05972 0.06016 Eigenvalues --- 0.06071 0.06167 0.06756 0.07132 0.07206 Eigenvalues --- 0.07607 0.07687 0.08043 0.08180 0.08511 Eigenvalues --- 0.08882 0.09406 0.09754 0.10898 0.11371 Eigenvalues --- 0.11513 0.11866 0.12889 0.13113 0.13530 Eigenvalues --- 0.13671 0.13840 0.13938 0.14810 0.15190 Eigenvalues --- 0.15428 0.15795 0.15986 0.15990 0.15998 Eigenvalues --- 0.16002 0.16005 0.16025 0.16035 0.16055 Eigenvalues --- 0.16084 0.16221 0.16259 0.16464 0.16510 Eigenvalues --- 0.17192 0.17504 0.17948 0.18412 0.19003 Eigenvalues --- 0.19075 0.19460 0.20409 0.20491 0.20804 Eigenvalues --- 0.21292 0.21883 0.22072 0.22320 0.22378 Eigenvalues --- 0.22701 0.23215 0.23473 0.24289 0.24522 Eigenvalues --- 0.24647 0.24787 0.24999 0.25345 0.25491 Eigenvalues --- 0.25990 0.26235 0.26986 0.27162 0.27408 Eigenvalues --- 0.27574 0.27856 0.28592 0.28764 0.32711 Eigenvalues --- 0.33674 0.33873 0.34030 0.34047 0.34135 Eigenvalues --- 0.34166 0.34214 0.34236 0.34272 0.34303 Eigenvalues --- 0.34359 0.34538 0.34593 0.34654 0.34728 Eigenvalues --- 0.35344 0.36905 0.38366 0.38793 0.39060 Eigenvalues --- 0.39316 0.39539 0.41549 0.41595 0.41751 Eigenvalues --- 0.42003 0.42426 0.43354 0.45013 0.48407 Eigenvalues --- 0.48912 0.49330 0.50814 0.51114 0.51324 Eigenvalues --- 0.51400 0.51433 0.51509 0.53227 0.54659 Eigenvalues --- 0.55461 0.56476 0.59293 0.60785 0.61183 Eigenvalues --- 0.62526 0.64356 0.65414 0.73233 0.76561 Eigenvalues --- 0.78654 0.91186 0.92868 0.93413 0.93768 Eigenvalues --- 0.95284 0.96022 0.96930 0.99364 0.99872 Eigenvalues --- 1.01248 5.128421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.140 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07824 0.10711 -0.57829 0.39290 0.01586 DIIS coeff's: -0.11592 0.05415 0.05611 -0.01492 -0.04406 DIIS coeff's: 0.02720 0.07168 -0.19270 0.07728 0.04722 DIIS coeff's: 0.00783 0.00674 -0.00042 0.00398 Cosine: 0.506 > 0.500 Length: 1.991 GDIIS step was calculated using 19 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00574557 RMS(Int)= 0.00001915 Iteration 2 RMS(Cart)= 0.00002559 RMS(Int)= 0.00001348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001348 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85268 0.00014 0.00022 0.00016 0.00038 2.85306 R2 2.07335 0.00003 0.00001 0.00004 0.00005 2.07340 R3 2.06446 0.00000 -0.00003 0.00007 0.00004 2.06450 R4 2.06801 0.00003 0.00008 -0.00001 0.00007 2.06808 R5 2.54987 -0.00004 0.00005 -0.00010 -0.00005 2.54982 R6 2.74866 0.00007 0.00004 0.00008 0.00012 2.74878 R7 2.04389 0.00004 0.00007 0.00004 0.00011 2.04400 R8 2.61621 0.00003 0.00005 0.00001 0.00006 2.61627 R9 2.04908 0.00003 0.00007 0.00001 0.00008 2.04916 R10 2.87161 -0.00015 -0.00019 -0.00021 -0.00040 2.87121 R11 2.69250 -0.00009 -0.00008 -0.00026 -0.00034 2.69217 R12 2.08015 0.00000 0.00009 -0.00004 0.00005 2.08020 R13 2.07425 0.00004 0.00005 0.00008 0.00012 2.07438 R14 2.87853 -0.00006 -0.00001 -0.00025 -0.00026 2.87827 R15 2.73490 -0.00002 -0.00017 0.00011 -0.00006 2.73484 R16 2.07168 -0.00001 0.00005 -0.00005 0.00001 2.07168 R17 2.06440 0.00004 -0.00002 0.00009 0.00007 2.06447 R18 2.66816 0.00014 0.00021 0.00008 0.00028 2.66845 R19 2.30424 -0.00009 0.00005 -0.00013 -0.00007 2.30416 R20 2.61031 0.00009 -0.00003 0.00015 0.00012 2.61042 R21 2.65614 -0.00016 -0.00044 -0.00008 -0.00052 2.65562 R22 2.30841 0.00007 0.00022 -0.00005 0.00017 2.30858 R23 2.89997 -0.00000 -0.00022 0.00013 -0.00010 2.89987 R24 2.69842 -0.00003 0.00041 -0.00015 0.00026 2.69868 R25 2.08058 -0.00004 0.00004 -0.00014 -0.00009 2.08049 R26 2.91994 0.00013 0.00035 0.00025 0.00060 2.92054 R27 2.72444 -0.00014 -0.00013 -0.00024 -0.00036 2.72408 R28 2.07283 0.00002 0.00002 0.00004 0.00006 2.07289 R29 2.90310 -0.00003 -0.00068 -0.00001 -0.00069 2.90241 R30 2.89628 0.00007 0.00069 -0.00004 0.00066 2.89694 R31 2.75839 -0.00003 0.00002 -0.00005 -0.00003 2.75836 R32 2.06414 -0.00000 0.00002 0.00007 0.00009 2.06423 R33 2.90219 -0.00002 -0.00006 -0.00034 -0.00040 2.90179 R34 2.67619 -0.00003 0.00009 -0.00019 -0.00010 2.67609 R35 2.08261 0.00002 0.00006 -0.00001 0.00005 2.08267 R36 2.89508 0.00001 0.00033 -0.00016 0.00017 2.89525 R37 2.68282 -0.00028 -0.00069 -0.00006 -0.00075 2.68207 R38 2.07642 0.00002 0.00008 -0.00001 0.00007 2.07650 R39 2.68230 -0.00004 0.00009 -0.00010 -0.00000 2.68230 R40 2.08910 0.00003 0.00003 0.00007 0.00010 2.08920 R41 2.92106 -0.00007 -0.00056 0.00020 -0.00037 2.92069 R42 2.66676 -0.00001 0.00032 -0.00022 0.00010 2.66686 R43 2.06348 -0.00001 -0.00000 -0.00006 -0.00006 2.06342 R44 2.77363 0.00020 0.00044 0.00026 0.00070 2.77434 R45 2.67248 -0.00011 -0.00048 -0.00007 -0.00056 2.67193 R46 2.07119 0.00004 0.00016 -0.00005 0.00011 2.07130 R47 2.66972 0.00008 0.00010 0.00015 0.00025 2.66998 R48 2.64574 0.00042 0.00064 0.00042 0.00105 2.64679 R49 2.08352 -0.00008 -0.00009 -0.00020 -0.00030 2.08322 R50 2.60123 0.00017 -0.00020 0.00022 0.00002 2.60126 R51 2.32864 -0.00002 0.00029 -0.00020 0.00008 2.32872 R52 1.91670 0.00003 0.00005 0.00001 0.00006 1.91676 R53 1.91659 -0.00003 -0.00003 0.00003 -0.00000 1.91659 R54 1.83097 -0.00003 0.00002 -0.00006 -0.00004 1.83093 R55 1.83675 0.00000 0.00004 -0.00001 0.00003 1.83678 R56 1.83255 -0.00001 -0.00003 0.00000 -0.00003 1.83252 R57 1.83519 0.00002 -0.00007 0.00015 0.00008 1.83526 R58 1.83014 0.00000 0.00002 -0.00003 -0.00000 1.83014 R59 2.98877 0.00000 -0.00034 -0.00015 -0.00049 2.98828 R60 1.87872 -0.00044 -0.00001 -0.00031 -0.00032 1.87840 R61 3.03095 -0.00029 -0.00004 -0.00038 -0.00042 3.03053 R62 1.85184 -0.00020 -0.00069 0.00013 -0.00056 1.85128 R63 2.79603 -0.00002 0.00015 -0.00007 0.00008 2.79611 R64 2.78669 0.00002 0.00007 -0.00002 0.00004 2.78673 R65 3.01321 -0.00048 -0.00012 -0.00036 -0.00049 3.01272 R66 3.09617 -0.00009 -0.00056 0.00016 -0.00040 3.09578 R67 3.14600 -0.00023 0.00010 -0.00033 -0.00023 3.14577 R68 3.04317 -0.00091 -0.00019 -0.00061 -0.00080 3.04236 A1 1.86998 -0.00006 0.00003 -0.00039 -0.00036 1.86962 A2 1.90230 0.00003 0.00013 0.00021 0.00034 1.90263 A3 1.97707 -0.00001 -0.00031 0.00020 -0.00011 1.97696 A4 1.88714 0.00006 0.00077 0.00001 0.00078 1.88793 A5 1.91095 0.00001 -0.00055 0.00024 -0.00032 1.91063 A6 1.91400 -0.00003 -0.00001 -0.00028 -0.00029 1.91372 A7 2.09445 0.00001 0.00004 -0.00001 0.00004 2.09449 A8 2.12077 -0.00000 -0.00015 0.00013 -0.00003 2.12074 A9 2.06788 -0.00001 0.00011 -0.00011 -0.00000 2.06788 A10 2.16311 -0.00002 -0.00016 0.00003 -0.00012 2.16299 A11 2.12507 0.00005 0.00010 0.00016 0.00026 2.12533 A12 1.99498 -0.00003 0.00005 -0.00020 -0.00015 1.99483 A13 1.87034 0.00000 0.00043 0.00014 0.00056 1.87091 A14 1.90341 -0.00007 -0.00023 -0.00045 -0.00068 1.90272 A15 1.89482 -0.00004 -0.00032 -0.00035 -0.00067 1.89415 A16 1.94153 -0.00000 -0.00003 0.00008 0.00005 1.94159 A17 1.95773 0.00008 0.00020 0.00057 0.00076 1.95849 A18 1.89484 0.00002 -0.00007 -0.00002 -0.00009 1.89475 A19 1.86654 0.00005 0.00020 0.00004 0.00023 1.86677 A20 1.92212 -0.00003 -0.00005 -0.00052 -0.00058 1.92154 A21 1.94078 0.00000 -0.00003 0.00035 0.00032 1.94110 A22 1.89963 -0.00003 -0.00018 -0.00017 -0.00034 1.89929 A23 1.90799 -0.00001 -0.00019 0.00039 0.00020 1.90819 A24 1.92541 0.00002 0.00025 -0.00009 0.00016 1.92557 A25 1.96229 -0.00003 -0.00007 -0.00002 -0.00008 1.96221 A26 2.21754 0.00001 0.00001 0.00001 0.00003 2.21756 A27 2.10335 0.00002 0.00006 0.00001 0.00006 2.10341 A28 1.99171 -0.00001 0.00003 -0.00003 -0.00000 1.99171 A29 2.13184 -0.00004 -0.00008 -0.00012 -0.00021 2.13164 A30 2.15938 0.00004 0.00007 0.00012 0.00020 2.15958 A31 1.98284 -0.00014 -0.00063 -0.00083 -0.00146 1.98138 A32 1.85380 0.00008 0.00064 -0.00008 0.00055 1.85435 A33 1.90264 0.00002 -0.00015 0.00024 0.00009 1.90273 A34 1.89065 0.00000 0.00019 0.00018 0.00038 1.89102 A35 1.91514 0.00007 0.00019 0.00018 0.00038 1.91552 A36 1.91739 -0.00004 -0.00024 0.00033 0.00009 1.91748 A37 2.00003 0.00000 -0.00036 0.00011 -0.00026 1.99977 A38 1.93339 -0.00004 0.00007 -0.00025 -0.00018 1.93321 A39 1.88577 0.00005 0.00030 0.00011 0.00041 1.88618 A40 1.84501 0.00002 0.00006 0.00009 0.00017 1.84518 A41 1.92194 -0.00006 -0.00030 -0.00023 -0.00053 1.92142 A42 1.87405 0.00003 0.00027 0.00016 0.00042 1.87448 A43 1.89013 -0.00001 0.00009 0.00030 0.00041 1.89055 A44 1.94155 -0.00006 -0.00047 -0.00018 -0.00065 1.94089 A45 1.92163 0.00005 0.00092 -0.00025 0.00067 1.92230 A46 1.95901 0.00009 0.00072 0.00023 0.00093 1.95994 A47 1.88412 -0.00006 -0.00069 -0.00030 -0.00099 1.88313 A48 1.86661 -0.00001 -0.00057 0.00018 -0.00038 1.86623 A49 1.92871 -0.00002 -0.00058 0.00015 -0.00041 1.92830 A50 1.89423 0.00003 0.00025 -0.00003 0.00021 1.89444 A51 1.89363 -0.00002 0.00013 -0.00024 -0.00011 1.89352 A52 1.93422 0.00001 -0.00016 0.00027 0.00010 1.93432 A53 1.87398 -0.00001 0.00024 0.00000 0.00024 1.87422 A54 1.93890 -0.00000 0.00011 -0.00015 -0.00004 1.93886 A55 1.77363 -0.00007 -0.00038 -0.00004 -0.00040 1.77322 A56 1.94236 0.00001 0.00020 -0.00008 0.00012 1.94248 A57 1.96917 -0.00000 -0.00023 -0.00017 -0.00041 1.96876 A58 1.87484 0.00003 -0.00017 0.00037 0.00020 1.87504 A59 1.95370 0.00003 0.00012 -0.00003 0.00009 1.95379 A60 1.94179 -0.00000 0.00039 -0.00002 0.00037 1.94216 A61 1.94453 0.00006 -0.00021 -0.00003 -0.00023 1.94430 A62 1.96506 0.00001 0.00047 -0.00046 0.00001 1.96507 A63 1.90313 -0.00001 0.00025 0.00008 0.00033 1.90346 A64 1.85331 -0.00009 0.00012 -0.00004 0.00007 1.85337 A65 1.87286 0.00001 -0.00020 0.00032 0.00012 1.87298 A66 1.92251 0.00002 -0.00048 0.00018 -0.00030 1.92221 A67 1.75368 -0.00001 -0.00015 -0.00006 -0.00020 1.75348 A68 1.96733 0.00000 -0.00001 0.00016 0.00015 1.96748 A69 1.89224 0.00001 0.00017 -0.00008 0.00008 1.89233 A70 1.97515 0.00003 0.00022 -0.00010 0.00012 1.97528 A71 1.91097 -0.00003 -0.00015 -0.00002 -0.00016 1.91081 A72 1.95337 -0.00000 -0.00009 0.00008 -0.00002 1.95336 A73 2.03419 -0.00001 -0.00058 0.00039 -0.00019 2.03399 A74 1.86360 0.00005 -0.00019 0.00029 0.00011 1.86371 A75 1.87670 -0.00001 0.00011 0.00003 0.00014 1.87684 A76 1.91757 -0.00007 0.00028 -0.00061 -0.00034 1.91723 A77 1.84195 0.00001 -0.00002 -0.00022 -0.00024 1.84171 A78 1.92933 0.00004 0.00046 0.00013 0.00058 1.92991 A79 1.91844 -0.00007 0.00046 -0.00045 0.00003 1.91847 A80 1.90493 -0.00016 -0.00064 -0.00045 -0.00109 1.90383 A81 1.94462 0.00009 -0.00008 0.00090 0.00083 1.94545 A82 1.85740 0.00015 -0.00017 0.00031 0.00012 1.85752 A83 1.91666 -0.00003 -0.00008 0.00040 0.00031 1.91697 A84 1.91975 0.00003 0.00049 -0.00075 -0.00025 1.91950 A85 2.02586 -0.00017 -0.00043 0.00007 -0.00037 2.02550 A86 2.13898 -0.00001 0.00007 -0.00012 -0.00005 2.13893 A87 2.11834 0.00018 0.00036 0.00005 0.00041 2.11875 A88 2.25280 -0.00004 -0.00005 -0.00003 -0.00009 2.25272 A89 2.02860 0.00001 -0.00004 0.00003 -0.00000 2.02860 A90 2.00152 0.00003 0.00010 0.00002 0.00012 2.00164 A91 2.11503 0.00020 0.00105 -0.00012 0.00106 2.11609 A92 2.03561 0.00007 0.00008 0.00062 0.00084 2.03645 A93 2.02508 -0.00023 -0.00128 0.00020 -0.00093 2.02416 A94 2.10102 0.00008 0.00018 0.00002 0.00020 2.10122 A95 2.07586 0.00005 0.00002 -0.00016 -0.00014 2.07572 A96 2.09630 -0.00014 -0.00032 0.00013 -0.00019 2.09611 A97 1.88590 -0.00012 -0.00035 -0.00059 -0.00094 1.88496 A98 1.85606 0.00002 0.00031 -0.00021 0.00009 1.85616 A99 1.88422 0.00008 0.00049 0.00009 0.00058 1.88480 A100 1.88211 -0.00005 -0.00027 0.00011 -0.00016 1.88195 A101 1.87808 -0.00000 -0.00013 0.00002 -0.00011 1.87797 A102 1.95929 -0.00005 -0.00001 -0.00003 -0.00005 1.95924 A103 1.91556 -0.00010 -0.00000 -0.00035 -0.00035 1.91521 A104 1.98624 0.00004 0.00052 0.00090 0.00143 1.98768 A105 1.92137 0.00001 0.00000 -0.00015 -0.00012 1.92125 A106 2.08757 -0.00010 -0.00038 -0.00017 -0.00055 2.08702 A107 2.04800 0.00020 0.00050 0.00067 0.00117 2.04917 A108 2.20641 0.00018 0.00216 0.00081 0.00297 2.20937 A109 2.05929 0.00005 0.00046 0.00011 0.00057 2.05986 A110 1.75211 0.00012 0.00045 -0.00003 0.00042 1.75252 A111 1.83894 -0.00009 -0.00050 0.00014 -0.00036 1.83858 A112 2.07787 -0.00005 -0.00055 0.00023 -0.00032 2.07755 A113 1.96226 0.00004 -0.00027 0.00035 0.00009 1.96234 A114 1.72921 -0.00009 0.00043 -0.00100 -0.00057 1.72864 A115 2.04224 -0.00002 0.00019 -0.00082 -0.00063 2.04161 A116 1.84686 0.00024 0.00021 0.00107 0.00128 1.84814 A117 1.74013 -0.00020 -0.00097 -0.00040 -0.00136 1.73877 A118 1.98961 -0.00008 -0.00033 0.00005 -0.00027 1.98934 A119 2.07518 0.00008 0.00060 -0.00044 0.00018 2.07536 A120 1.72530 -0.00001 0.00023 0.00084 0.00108 1.72638 D1 1.76324 -0.00000 0.00062 0.00448 0.00510 1.76833 D2 -1.37575 0.00003 -0.00002 0.00515 0.00512 -1.37062 D3 -2.48186 0.00005 0.00161 0.00439 0.00600 -2.47586 D4 0.66234 0.00008 0.00097 0.00506 0.00603 0.66837 D5 -0.34597 0.00003 0.00148 0.00433 0.00581 -0.34016 D6 2.79823 0.00006 0.00084 0.00500 0.00583 2.80407 D7 -0.02709 -0.00001 0.00023 -0.00029 -0.00006 -0.02714 D8 3.12338 0.00000 -0.00026 0.00055 0.00030 3.12368 D9 3.12846 -0.00001 0.00028 -0.00058 -0.00030 3.12815 D10 -0.00426 0.00000 -0.00021 0.00026 0.00005 -0.00421 D11 0.00457 -0.00001 -0.00049 -0.00017 -0.00066 0.00391 D12 -3.13482 -0.00006 -0.00098 -0.00107 -0.00205 -3.13687 D13 3.13264 -0.00000 -0.00054 0.00012 -0.00042 3.13222 D14 -0.00676 -0.00006 -0.00102 -0.00078 -0.00181 -0.00857 D15 0.04947 0.00003 0.00038 0.00080 0.00119 0.05066 D16 3.03971 0.00000 -0.00055 0.00077 0.00022 3.03994 D17 -3.10040 0.00002 0.00084 0.00002 0.00086 -3.09954 D18 -0.11016 -0.00001 -0.00009 -0.00002 -0.00011 -0.11026 D19 3.07993 -0.00007 -0.00170 -0.00140 -0.00309 3.07684 D20 1.00339 -0.00005 -0.00199 -0.00109 -0.00309 1.00031 D21 -1.06168 -0.00006 -0.00198 -0.00156 -0.00354 -1.06523 D22 0.97644 -0.00004 -0.00179 -0.00132 -0.00310 0.97334 D23 -1.10010 -0.00001 -0.00207 -0.00101 -0.00310 -1.10320 D24 3.11801 -0.00002 -0.00207 -0.00148 -0.00355 3.11446 D25 -1.08520 -0.00000 -0.00140 -0.00084 -0.00224 -1.08744 D26 3.12144 0.00002 -0.00169 -0.00053 -0.00223 3.11921 D27 1.05636 0.00001 -0.00169 -0.00100 -0.00268 1.05368 D28 3.08886 0.00002 0.00068 0.00059 0.00127 3.09013 D29 -1.11524 -0.00007 0.00066 0.00017 0.00082 -1.11442 D30 1.01093 0.00002 0.00069 0.00060 0.00129 1.01223 D31 -2.95361 0.00003 -0.00221 0.00264 0.00044 -2.95318 D32 1.24422 0.00003 -0.00208 0.00262 0.00054 1.24475 D33 -0.80405 -0.00001 -0.00262 0.00250 -0.00011 -0.80416 D34 -0.89213 -0.00000 -0.00233 0.00218 -0.00015 -0.89228 D35 -2.97749 0.00000 -0.00221 0.00216 -0.00005 -2.97754 D36 1.25743 -0.00004 -0.00274 0.00204 -0.00070 1.25673 D37 1.24770 0.00000 -0.00207 0.00194 -0.00013 1.24757 D38 -0.83766 0.00001 -0.00195 0.00193 -0.00003 -0.83769 D39 -2.88593 -0.00003 -0.00249 0.00181 -0.00068 -2.88661 D40 3.09423 0.00003 0.00114 0.00145 0.00260 3.09683 D41 1.01812 0.00005 0.00119 0.00214 0.00333 1.02145 D42 -1.08601 0.00005 0.00111 0.00212 0.00323 -1.08279 D43 -0.00567 0.00000 0.00021 0.00014 0.00035 -0.00532 D44 -3.12138 -0.00003 -0.00029 -0.00087 -0.00116 -3.12254 D45 3.13389 0.00005 0.00066 0.00098 0.00164 3.13553 D46 0.01818 0.00002 0.00016 -0.00003 0.00013 0.01830 D47 0.02593 0.00002 0.00034 0.00032 0.00066 0.02659 D48 -3.14121 0.00005 0.00084 0.00132 0.00215 -3.13906 D49 -3.13909 -0.00000 0.00125 -0.00102 0.00022 -3.13887 D50 -0.02305 0.00003 0.00174 -0.00003 0.00171 -0.02133 D51 -0.04535 -0.00004 -0.00064 -0.00076 -0.00140 -0.04676 D52 -3.03382 -0.00002 0.00027 -0.00070 -0.00043 -3.03425 D53 3.12009 -0.00001 -0.00156 0.00061 -0.00095 3.11914 D54 0.13163 0.00000 -0.00065 0.00067 0.00002 0.13165 D55 -3.01301 0.00002 -0.00161 0.00142 -0.00019 -3.01320 D56 1.14589 -0.00000 -0.00121 0.00102 -0.00019 1.14570 D57 -0.96281 -0.00001 -0.00157 0.00137 -0.00020 -0.96301 D58 -0.95768 0.00004 -0.00107 0.00094 -0.00013 -0.95781 D59 -3.08197 0.00001 -0.00067 0.00053 -0.00013 -3.08210 D60 1.09252 0.00001 -0.00103 0.00088 -0.00014 1.09237 D61 1.13551 0.00004 -0.00113 0.00156 0.00043 1.13594 D62 -0.98878 0.00001 -0.00073 0.00115 0.00042 -0.98835 D63 -3.09748 0.00001 -0.00109 0.00150 0.00042 -3.09706 D64 -3.04238 -0.00009 -0.00129 -0.00191 -0.00319 -3.04557 D65 1.10470 0.00003 -0.00102 -0.00097 -0.00198 1.10272 D66 -0.98708 -0.00004 -0.00123 -0.00150 -0.00272 -0.98980 D67 -1.58963 0.00003 -0.00081 0.00058 -0.00023 -1.58986 D68 2.70231 0.00003 -0.00050 0.00021 -0.00029 2.70201 D69 0.50521 0.00002 -0.00100 0.00044 -0.00056 0.50465 D70 0.54446 -0.00001 -0.00091 0.00040 -0.00050 0.54396 D71 -1.44678 -0.00001 -0.00060 0.00003 -0.00057 -1.44735 D72 2.63931 -0.00002 -0.00110 0.00026 -0.00084 2.63847 D73 2.56356 0.00001 -0.00071 0.00053 -0.00018 2.56338 D74 0.57231 0.00001 -0.00040 0.00016 -0.00024 0.57207 D75 -1.62478 -0.00000 -0.00090 0.00039 -0.00051 -1.62529 D76 1.98832 -0.00000 0.00164 -0.00069 0.00095 1.98927 D77 -0.18790 0.00001 0.00201 -0.00074 0.00127 -0.18663 D78 -2.23943 0.00005 0.00219 -0.00060 0.00159 -2.23784 D79 -0.90987 -0.00001 -0.00098 -0.00055 -0.00154 -0.91142 D80 -2.98987 0.00006 -0.00131 -0.00016 -0.00147 -2.99134 D81 1.15407 0.00003 -0.00119 -0.00013 -0.00133 1.15274 D82 -3.07058 -0.00008 -0.00164 -0.00092 -0.00257 -3.07315 D83 1.13261 -0.00001 -0.00197 -0.00053 -0.00250 1.13011 D84 -1.00664 -0.00004 -0.00185 -0.00050 -0.00235 -1.00899 D85 1.14648 -0.00006 -0.00123 -0.00088 -0.00211 1.14437 D86 -0.93352 0.00002 -0.00156 -0.00048 -0.00204 -0.93556 D87 -3.07277 -0.00001 -0.00144 -0.00046 -0.00189 -3.07466 D88 0.99745 -0.00003 -0.00118 -0.00016 -0.00134 0.99611 D89 3.02839 0.00001 -0.00151 -0.00030 -0.00180 3.02659 D90 -1.13133 -0.00001 -0.00135 -0.00096 -0.00231 -1.13364 D91 -3.13555 -0.00006 -0.00123 -0.00003 -0.00126 -3.13681 D92 -1.10461 -0.00001 -0.00156 -0.00017 -0.00172 -1.10633 D93 1.01886 -0.00003 -0.00140 -0.00083 -0.00223 1.01662 D94 -1.08273 -0.00006 -0.00195 0.00014 -0.00181 -1.08454 D95 0.94822 -0.00001 -0.00227 -0.00001 -0.00228 0.94594 D96 3.07168 -0.00003 -0.00212 -0.00066 -0.00279 3.06889 D97 -2.65951 -0.00001 0.00054 0.00129 0.00182 -2.65769 D98 0.98269 -0.00002 0.00025 -0.00030 -0.00001 0.98268 D99 1.50265 -0.00002 0.00026 0.00088 0.00110 1.50376 D100 -1.13833 -0.00003 -0.00003 -0.00071 -0.00073 -1.13906 D101 -0.56056 0.00001 0.00105 0.00100 0.00202 -0.55854 D102 3.08164 -0.00001 0.00076 -0.00059 0.00018 3.08183 D103 0.91045 -0.00002 0.00210 -0.00011 0.00200 0.91245 D104 3.05582 -0.00003 0.00263 -0.00072 0.00192 3.05774 D105 -1.17158 -0.00005 0.00204 -0.00038 0.00166 -1.16992 D106 3.01096 0.00002 0.00193 0.00013 0.00206 3.01302 D107 -1.12685 0.00000 0.00246 -0.00048 0.00198 -1.12488 D108 0.92892 -0.00001 0.00187 -0.00014 0.00172 0.93065 D109 -1.15181 0.00002 0.00212 0.00010 0.00223 -1.14958 D110 0.99357 0.00000 0.00265 -0.00051 0.00214 0.99570 D111 3.04934 -0.00001 0.00206 -0.00017 0.00188 3.05123 D112 3.03709 -0.00006 -0.00484 -0.00162 -0.00646 3.03063 D113 0.91618 -0.00006 -0.00418 -0.00196 -0.00615 0.91003 D114 -1.16561 -0.00007 -0.00445 -0.00204 -0.00649 -1.17209 D115 -0.65989 0.00002 -0.00051 0.00020 -0.00032 -0.66021 D116 -2.76726 -0.00001 -0.00069 0.00028 -0.00041 -2.76768 D117 1.34348 -0.00002 -0.00068 0.00013 -0.00056 1.34293 D118 1.38105 0.00001 -0.00053 0.00024 -0.00028 1.38076 D119 -0.72632 -0.00002 -0.00070 0.00032 -0.00038 -0.72670 D120 -2.89876 -0.00003 -0.00070 0.00017 -0.00053 -2.89929 D121 -2.76563 0.00005 -0.00007 0.00044 0.00037 -2.76526 D122 1.41018 0.00002 -0.00025 0.00052 0.00027 1.41045 D123 -0.76225 0.00001 -0.00024 0.00037 0.00013 -0.76213 D124 -1.16869 -0.00004 -0.00007 -0.00122 -0.00129 -1.16998 D125 -3.09583 0.00002 0.00036 -0.00134 -0.00098 -3.09681 D126 1.04348 -0.00003 0.00008 -0.00153 -0.00145 1.04203 D127 -0.90351 0.00009 0.01332 0.00075 0.01407 -0.88944 D128 -3.03589 0.00007 0.01321 0.00110 0.01431 -3.02158 D129 1.22480 0.00010 0.01362 0.00066 0.01428 1.23908 D130 2.72913 -0.00002 0.00171 -0.00083 0.00088 2.73000 D131 0.57901 0.00004 0.00189 -0.00052 0.00137 0.58038 D132 -1.49193 -0.00002 0.00140 -0.00084 0.00055 -1.49137 D133 -1.45229 -0.00001 0.00171 -0.00072 0.00099 -1.45130 D134 2.68078 0.00005 0.00189 -0.00041 0.00148 2.68226 D135 0.60984 -0.00001 0.00140 -0.00073 0.00067 0.61051 D136 0.73994 -0.00001 0.00164 -0.00071 0.00094 0.74088 D137 -1.41017 0.00005 0.00182 -0.00040 0.00143 -1.40875 D138 2.80207 -0.00001 0.00133 -0.00072 0.00061 2.80269 D139 -2.69916 0.00001 0.00080 0.00118 0.00198 -2.69718 D140 1.60864 0.00001 0.00085 0.00121 0.00206 1.61070 D141 -0.56065 0.00003 0.00094 0.00125 0.00219 -0.55846 D142 2.32638 0.00001 -0.00041 0.00086 0.00044 2.32683 D143 -0.96614 -0.00000 -0.00129 0.00081 -0.00048 -0.96663 D144 -1.83487 0.00001 -0.00086 0.00103 0.00017 -1.83470 D145 1.15579 -0.00001 -0.00174 0.00098 -0.00075 1.15504 D146 0.24541 0.00002 -0.00019 0.00074 0.00055 0.24596 D147 -3.04712 0.00001 -0.00107 0.00070 -0.00037 -3.04749 D148 -0.24941 -0.00003 -0.00248 0.00082 -0.00166 -0.25107 D149 -2.47040 -0.00001 -0.00181 0.00054 -0.00127 -2.47167 D150 1.78688 0.00000 -0.00221 0.00109 -0.00112 1.78576 D151 -1.14341 -0.00001 0.00247 0.00077 0.00322 -1.14019 D152 3.07918 0.00014 0.00308 0.00136 0.00443 3.08362 D153 1.00191 0.00004 0.00263 0.00186 0.00449 1.00640 D154 3.07222 0.00007 -0.00274 0.00058 -0.00217 3.07005 D155 -1.14148 -0.00002 -0.00263 -0.00002 -0.00264 -1.14412 D156 0.93377 0.00004 -0.00256 0.00023 -0.00233 0.93144 D157 -2.86817 -0.00003 -0.00116 -0.00047 -0.00162 -2.86979 D158 -0.22435 0.00007 -0.00056 0.00123 0.00067 -0.22367 D159 0.27085 -0.00005 -0.00053 -0.00112 -0.00165 0.26920 D160 2.91467 0.00004 0.00008 0.00057 0.00065 2.91532 D161 -0.41485 0.00005 -0.00329 0.00165 -0.00164 -0.41649 D162 -2.70186 -0.00002 -0.00326 0.00129 -0.00197 -2.70383 D163 1.79210 0.00006 -0.00374 0.00233 -0.00141 1.79069 D164 1.07911 0.00012 -0.01118 0.00344 -0.00773 1.07138 D165 -1.15898 0.00003 -0.01106 0.00306 -0.00800 -1.16698 D166 -2.94206 0.00005 -0.01103 0.00203 -0.00901 -2.95107 D167 -3.04187 0.00004 -0.00191 -0.00072 -0.00263 -3.04451 D168 0.96604 -0.00009 -0.00253 -0.00101 -0.00354 0.96250 D169 -1.16423 -0.00005 -0.00222 -0.00083 -0.00305 -1.16728 D170 1.40123 0.00029 0.00668 0.00083 0.00751 1.40874 D171 -0.86774 0.00017 0.00651 0.00100 0.00751 -0.86023 D172 -3.08792 0.00013 0.00577 0.00093 0.00670 -3.08122 D173 -1.52231 0.00016 -0.00143 0.00194 0.00051 -1.52180 D174 0.74289 0.00018 -0.00140 0.00243 0.00103 0.74393 D175 2.95465 0.00008 -0.00192 0.00225 0.00033 2.95498 D176 2.49400 0.00005 0.00250 -0.00163 0.00087 2.49486 D177 -1.54878 -0.00009 0.00232 -0.00333 -0.00100 -1.54977 D178 0.61170 -0.00015 0.00245 -0.00285 -0.00041 0.61129 Item Value Threshold Converged? Maximum Force 0.000914 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.026368 0.010000 NO RMS Displacement 0.005734 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526169 3.745234 -0.306688 2 6 0 -7.649906 2.138637 0.587151 3 6 0 -7.192227 0.884272 0.781395 4 6 0 7.076857 -1.989408 0.044833 5 6 0 -2.312503 -1.394491 0.051472 6 6 0 -6.999710 3.008496 -0.380542 7 6 0 -5.419075 1.100618 -0.852398 8 6 0 6.334259 -0.749239 -0.423188 9 6 0 -3.524101 -1.939402 0.796441 10 6 0 4.545156 1.479762 0.176171 11 6 0 6.908693 0.557607 0.139846 12 6 0 -4.380799 -2.938676 -0.013523 13 6 0 6.004040 1.743489 -0.225159 14 6 0 -5.400518 -2.005365 -0.674151 15 6 0 -5.641121 -0.996332 0.471595 16 6 0 4.120836 0.128401 -0.410214 17 6 0 2.512266 2.864205 0.421890 18 7 0 -5.913861 2.378461 -1.027040 19 7 0 3.673883 2.568629 -0.254945 20 7 0 -6.131620 0.331938 0.083689 21 8 0 6.385311 -3.118175 -0.481692 22 8 0 8.212103 0.738893 -0.383287 23 8 0 -5.098165 -3.814608 0.842345 24 8 0 6.553396 2.876630 0.429773 25 8 0 -6.573852 -2.677797 -1.077538 26 8 0 0.443911 0.438755 1.967717 27 8 0 2.793016 -2.773807 0.317733 28 8 0 -7.300750 4.157978 -0.654015 29 8 0 -4.460761 0.682855 -1.484484 30 8 0 2.300124 2.427005 1.554335 31 8 0 -0.095628 0.901351 -0.558801 32 8 0 2.176986 -1.669381 -1.982863 33 8 0 4.991566 -0.887782 0.043062 34 8 0 -4.417656 -0.871433 1.169243 35 8 0 -1.498971 -0.695341 1.022958 36 8 0 2.846292 -0.198979 0.069480 37 8 0 0.725911 -1.452113 0.232817 38 15 0 -0.111214 -0.053622 0.571290 39 15 0 2.148766 -1.562314 -0.512349 40 1 0 0.740635 3.090596 -0.704460 41 1 0 1.067380 4.432564 0.407884 42 1 0 1.977196 4.313340 -1.126136 43 1 0 -8.490449 2.526661 1.146497 44 1 0 -7.644718 0.217323 1.506848 45 1 0 7.088547 -2.006530 1.145431 46 1 0 8.112430 -1.932354 -0.314761 47 1 0 -1.727664 -2.219821 -0.371189 48 1 0 -2.612411 -0.699503 -0.736271 49 1 0 6.346737 -0.717504 -1.523606 50 1 0 -3.170965 -2.409881 1.722287 51 1 0 4.459861 1.415594 1.263286 52 1 0 6.929217 0.485301 1.239379 53 1 0 -3.794743 -3.497949 -0.755943 54 1 0 6.058918 1.873913 -1.321623 55 1 0 -4.913598 -1.498320 -1.509669 56 1 0 -6.415494 -1.415968 1.124019 57 1 0 4.114127 0.151107 -1.512354 58 1 0 -5.407234 2.940220 -1.702743 59 1 0 3.681251 2.793430 -1.243907 60 1 0 6.876096 -3.914502 -0.229245 61 1 0 8.504359 1.618591 -0.090946 62 1 0 -4.456174 -4.382408 1.296021 63 1 0 5.939285 3.618658 0.305465 64 1 0 -6.965143 -2.172903 -1.805483 65 1 0 1.083831 1.193525 1.873527 66 1 0 3.744068 -2.856609 0.097793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1733301 0.0348337 0.0304317 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5422.6433310073 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98370824 A.U. after 10 cycles Convg = 0.3217D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000913537 RMS 0.000101862 Step number 39 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.56D+00 RLast= 4.20D-02 DXMaxT set to 5.90D-01 Eigenvalues --- 0.00216 0.00272 0.00292 0.00316 0.00430 Eigenvalues --- 0.00467 0.00534 0.00579 0.00681 0.00945 Eigenvalues --- 0.01047 0.01288 0.01357 0.01407 0.01540 Eigenvalues --- 0.01633 0.01983 0.02056 0.02257 0.02478 Eigenvalues --- 0.02613 0.02634 0.02668 0.02695 0.02766 Eigenvalues --- 0.02805 0.02822 0.02868 0.03038 0.03127 Eigenvalues --- 0.03323 0.03636 0.03780 0.03801 0.04063 Eigenvalues --- 0.04247 0.04275 0.04277 0.04538 0.04733 Eigenvalues --- 0.04903 0.05048 0.05183 0.05216 0.05310 Eigenvalues --- 0.05353 0.05531 0.05577 0.05624 0.05696 Eigenvalues --- 0.05731 0.05758 0.05948 0.05986 0.05993 Eigenvalues --- 0.06026 0.06150 0.06754 0.07132 0.07206 Eigenvalues --- 0.07604 0.07639 0.08066 0.08134 0.08511 Eigenvalues --- 0.08937 0.09400 0.09721 0.10953 0.11246 Eigenvalues --- 0.11515 0.11806 0.12883 0.13133 0.13530 Eigenvalues --- 0.13690 0.13831 0.14330 0.14835 0.15035 Eigenvalues --- 0.15503 0.15779 0.15982 0.15988 0.15990 Eigenvalues --- 0.15999 0.16002 0.16020 0.16051 0.16069 Eigenvalues --- 0.16091 0.16206 0.16259 0.16447 0.16531 Eigenvalues --- 0.17240 0.17514 0.17962 0.18402 0.18998 Eigenvalues --- 0.19273 0.19513 0.20416 0.20542 0.20773 Eigenvalues --- 0.21284 0.21835 0.22134 0.22250 0.22389 Eigenvalues --- 0.22747 0.23432 0.23692 0.24306 0.24477 Eigenvalues --- 0.24639 0.24962 0.25049 0.25362 0.25495 Eigenvalues --- 0.25630 0.26189 0.26819 0.27233 0.27410 Eigenvalues --- 0.27581 0.28313 0.28758 0.29915 0.32773 Eigenvalues --- 0.33659 0.33837 0.34037 0.34045 0.34135 Eigenvalues --- 0.34171 0.34213 0.34234 0.34272 0.34292 Eigenvalues --- 0.34360 0.34538 0.34597 0.34653 0.34729 Eigenvalues --- 0.35358 0.37120 0.38128 0.38860 0.39107 Eigenvalues --- 0.39303 0.39512 0.41445 0.41573 0.41624 Eigenvalues --- 0.41843 0.42463 0.43035 0.45098 0.48406 Eigenvalues --- 0.48896 0.49333 0.50796 0.51111 0.51317 Eigenvalues --- 0.51401 0.51434 0.51508 0.53020 0.54706 Eigenvalues --- 0.55734 0.56499 0.59253 0.60779 0.61139 Eigenvalues --- 0.62532 0.63981 0.65272 0.71390 0.75678 Eigenvalues --- 0.78648 0.90353 0.92956 0.93735 0.93989 Eigenvalues --- 0.95374 0.96030 0.96766 0.99364 0.99974 Eigenvalues --- 1.01401 5.131751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.143 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22277 0.23796 -0.51664 -0.36991 0.46818 DIIS coeff's: -0.02084 0.10242 -0.13590 -0.01465 0.04076 DIIS coeff's: -0.04753 -0.09516 0.07867 0.08302 0.00900 DIIS coeff's: -0.03241 0.00352 -0.02441 0.01854 -0.01127 DIIS coeff's: 0.00388 Cosine: 0.753 > 0.500 Length: 0.974 GDIIS step was calculated using 21 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00583642 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85306 0.00007 0.00037 -0.00001 0.00035 2.85342 R2 2.07340 0.00001 0.00014 -0.00010 0.00003 2.07343 R3 2.06450 -0.00000 0.00008 0.00001 0.00009 2.06459 R4 2.06808 0.00001 0.00006 -0.00002 0.00003 2.06811 R5 2.54982 -0.00002 -0.00003 -0.00003 -0.00006 2.54976 R6 2.74878 0.00004 0.00017 -0.00000 0.00016 2.74895 R7 2.04400 0.00000 0.00018 -0.00008 0.00010 2.04410 R8 2.61627 0.00001 0.00002 0.00002 0.00004 2.61631 R9 2.04916 -0.00001 0.00016 -0.00009 0.00007 2.04922 R10 2.87121 0.00008 0.00019 0.00013 0.00032 2.87153 R11 2.69217 0.00000 0.00008 -0.00020 -0.00012 2.69205 R12 2.08020 0.00001 0.00006 -0.00005 0.00001 2.08021 R13 2.07438 0.00001 0.00006 0.00003 0.00010 2.07447 R14 2.87827 -0.00000 -0.00014 0.00007 -0.00007 2.87820 R15 2.73484 0.00002 -0.00007 0.00009 0.00001 2.73485 R16 2.07168 0.00000 0.00001 0.00003 0.00004 2.07173 R17 2.06447 0.00000 0.00005 -0.00001 0.00005 2.06452 R18 2.66845 0.00004 0.00026 -0.00003 0.00023 2.66867 R19 2.30416 -0.00005 -0.00004 -0.00004 -0.00008 2.30408 R20 2.61042 0.00007 0.00015 0.00007 0.00022 2.61064 R21 2.65562 -0.00004 -0.00025 -0.00006 -0.00031 2.65531 R22 2.30858 -0.00003 0.00010 -0.00004 0.00007 2.30865 R23 2.89987 0.00014 -0.00005 0.00038 0.00032 2.90019 R24 2.69868 -0.00015 -0.00004 -0.00011 -0.00015 2.69852 R25 2.08049 -0.00000 -0.00002 -0.00009 -0.00011 2.08038 R26 2.92054 0.00007 0.00059 0.00003 0.00062 2.92116 R27 2.72408 -0.00003 -0.00023 0.00003 -0.00021 2.72387 R28 2.07289 0.00000 0.00006 -0.00002 0.00004 2.07294 R29 2.90241 0.00000 -0.00058 0.00020 -0.00038 2.90204 R30 2.89694 -0.00023 0.00023 -0.00031 -0.00007 2.89687 R31 2.75836 -0.00009 -0.00031 0.00010 -0.00021 2.75815 R32 2.06423 -0.00001 0.00007 -0.00006 0.00001 2.06424 R33 2.90179 0.00003 0.00023 -0.00037 -0.00014 2.90164 R34 2.67609 0.00000 -0.00007 -0.00003 -0.00010 2.67599 R35 2.08267 0.00001 0.00002 0.00002 0.00004 2.08271 R36 2.89525 0.00000 0.00004 -0.00000 0.00004 2.89529 R37 2.68207 -0.00011 -0.00067 0.00007 -0.00060 2.68146 R38 2.07650 0.00000 0.00006 -0.00003 0.00003 2.07653 R39 2.68230 -0.00000 0.00001 -0.00007 -0.00006 2.68224 R40 2.08920 0.00002 0.00006 0.00005 0.00011 2.08931 R41 2.92069 -0.00002 -0.00042 0.00019 -0.00023 2.92047 R42 2.66686 -0.00004 0.00004 -0.00009 -0.00005 2.66681 R43 2.06342 0.00001 -0.00003 0.00000 -0.00003 2.06339 R44 2.77434 0.00005 0.00047 0.00009 0.00056 2.77489 R45 2.67193 0.00000 -0.00038 0.00012 -0.00026 2.67167 R46 2.07130 0.00002 0.00016 -0.00005 0.00011 2.07141 R47 2.66998 -0.00018 0.00022 -0.00018 0.00003 2.67001 R48 2.64679 -0.00012 0.00028 0.00006 0.00034 2.64714 R49 2.08322 -0.00004 -0.00011 -0.00011 -0.00022 2.08300 R50 2.60126 0.00020 0.00021 0.00023 0.00044 2.60170 R51 2.32872 -0.00010 0.00005 -0.00023 -0.00018 2.32854 R52 1.91676 -0.00000 0.00014 -0.00008 0.00006 1.91682 R53 1.91659 -0.00004 0.00008 -0.00010 -0.00002 1.91657 R54 1.83093 0.00001 0.00004 -0.00002 0.00001 1.83094 R55 1.83678 0.00001 -0.00004 0.00006 0.00001 1.83679 R56 1.83252 -0.00001 -0.00004 0.00001 -0.00003 1.83249 R57 1.83526 0.00002 0.00001 0.00012 0.00013 1.83539 R58 1.83014 -0.00000 -0.00001 -0.00001 -0.00002 1.83011 R59 2.98828 0.00025 -0.00012 0.00001 -0.00011 2.98817 R60 1.87840 -0.00034 -0.00040 -0.00025 -0.00066 1.87774 R61 3.03053 -0.00000 -0.00035 -0.00015 -0.00050 3.03003 R62 1.85128 -0.00007 -0.00019 0.00021 0.00002 1.85131 R63 2.79611 -0.00010 0.00007 -0.00010 -0.00003 2.79608 R64 2.78673 0.00003 -0.00001 0.00004 0.00003 2.78676 R65 3.01272 -0.00030 -0.00020 -0.00027 -0.00048 3.01224 R66 3.09578 -0.00044 0.00009 -0.00012 -0.00004 3.09574 R67 3.14577 -0.00023 -0.00006 -0.00035 -0.00041 3.14536 R68 3.04236 -0.00091 -0.00056 -0.00057 -0.00113 3.04123 A1 1.86962 -0.00001 -0.00024 -0.00029 -0.00054 1.86908 A2 1.90263 -0.00000 0.00036 -0.00004 0.00031 1.90295 A3 1.97696 0.00002 0.00011 0.00031 0.00043 1.97739 A4 1.88793 0.00001 0.00044 0.00001 0.00046 1.88838 A5 1.91063 0.00000 -0.00034 0.00011 -0.00023 1.91040 A6 1.91372 -0.00002 -0.00030 -0.00011 -0.00041 1.91330 A7 2.09449 0.00001 0.00009 -0.00003 0.00006 2.09455 A8 2.12074 0.00000 -0.00008 0.00012 0.00004 2.12078 A9 2.06788 -0.00001 -0.00000 -0.00009 -0.00010 2.06778 A10 2.16299 -0.00001 -0.00017 0.00006 -0.00011 2.16288 A11 2.12533 0.00002 0.00038 -0.00008 0.00030 2.12563 A12 1.99483 -0.00001 -0.00021 0.00002 -0.00019 1.99465 A13 1.87091 0.00013 0.00033 0.00041 0.00074 1.87165 A14 1.90272 -0.00002 0.00019 -0.00045 -0.00026 1.90247 A15 1.89415 -0.00004 -0.00015 -0.00008 -0.00023 1.89392 A16 1.94159 -0.00003 -0.00001 -0.00000 -0.00001 1.94158 A17 1.95849 -0.00005 -0.00015 0.00008 -0.00008 1.95841 A18 1.89475 0.00001 -0.00020 0.00003 -0.00017 1.89458 A19 1.86677 0.00002 0.00016 0.00001 0.00017 1.86694 A20 1.92154 0.00003 -0.00026 0.00045 0.00018 1.92172 A21 1.94110 -0.00002 -0.00003 -0.00012 -0.00015 1.94094 A22 1.89929 -0.00003 -0.00028 -0.00010 -0.00038 1.89891 A23 1.90819 -0.00001 0.00017 -0.00010 0.00007 1.90826 A24 1.92557 0.00000 0.00024 -0.00014 0.00010 1.92567 A25 1.96221 -0.00001 -0.00007 -0.00001 -0.00007 1.96214 A26 2.21756 0.00000 0.00000 0.00000 0.00000 2.21757 A27 2.10341 0.00000 0.00007 0.00001 0.00007 2.10348 A28 1.99171 -0.00001 -0.00006 -0.00000 -0.00006 1.99165 A29 2.13164 -0.00000 -0.00010 -0.00005 -0.00015 2.13149 A30 2.15958 0.00001 0.00015 0.00006 0.00021 2.15978 A31 1.98138 0.00000 -0.00043 -0.00056 -0.00099 1.98039 A32 1.85435 0.00001 -0.00036 0.00030 -0.00006 1.85429 A33 1.90273 0.00000 0.00062 -0.00012 0.00050 1.90324 A34 1.89102 -0.00004 -0.00015 0.00046 0.00031 1.89133 A35 1.91552 0.00000 0.00047 -0.00025 0.00022 1.91574 A36 1.91748 0.00001 -0.00020 0.00022 0.00003 1.91751 A37 1.99977 0.00002 -0.00011 0.00015 0.00005 1.99981 A38 1.93321 -0.00001 -0.00023 0.00005 -0.00018 1.93303 A39 1.88618 0.00001 0.00034 -0.00001 0.00033 1.88651 A40 1.84518 -0.00001 0.00014 -0.00018 -0.00003 1.84515 A41 1.92142 -0.00003 -0.00058 -0.00014 -0.00072 1.92070 A42 1.87448 0.00002 0.00045 0.00013 0.00058 1.87506 A43 1.89055 -0.00004 -0.00001 -0.00005 -0.00005 1.89049 A44 1.94089 0.00012 0.00062 -0.00026 0.00036 1.94126 A45 1.92230 0.00003 0.00085 -0.00050 0.00034 1.92264 A46 1.95994 -0.00005 -0.00014 0.00047 0.00031 1.96025 A47 1.88313 -0.00002 -0.00082 0.00015 -0.00066 1.88247 A48 1.86623 -0.00002 -0.00053 0.00019 -0.00033 1.86590 A49 1.92830 -0.00002 -0.00007 0.00017 0.00011 1.92841 A50 1.89444 0.00002 -0.00013 0.00021 0.00008 1.89452 A51 1.89352 -0.00002 -0.00019 -0.00012 -0.00031 1.89320 A52 1.93432 0.00000 0.00024 0.00006 0.00030 1.93462 A53 1.87422 0.00001 0.00010 -0.00028 -0.00019 1.87403 A54 1.93886 -0.00000 0.00004 -0.00005 -0.00000 1.93886 A55 1.77322 -0.00001 -0.00038 0.00010 -0.00028 1.77294 A56 1.94248 0.00000 0.00009 -0.00005 0.00004 1.94252 A57 1.96876 -0.00001 -0.00027 -0.00012 -0.00039 1.96837 A58 1.87504 -0.00000 -0.00020 0.00025 0.00006 1.87510 A59 1.95379 0.00002 0.00033 -0.00007 0.00026 1.95405 A60 1.94216 0.00000 0.00037 -0.00008 0.00029 1.94244 A61 1.94430 -0.00003 -0.00039 -0.00011 -0.00050 1.94380 A62 1.96507 0.00002 -0.00000 -0.00006 -0.00006 1.96501 A63 1.90346 -0.00000 0.00003 0.00017 0.00020 1.90365 A64 1.85337 0.00003 0.00031 -0.00006 0.00024 1.85362 A65 1.87298 -0.00001 -0.00003 0.00023 0.00021 1.87320 A66 1.92221 -0.00000 0.00008 -0.00018 -0.00009 1.92212 A67 1.75348 0.00001 -0.00018 0.00013 -0.00004 1.75343 A68 1.96748 0.00001 0.00016 0.00016 0.00032 1.96780 A69 1.89233 -0.00001 0.00003 -0.00016 -0.00013 1.89220 A70 1.97528 -0.00000 0.00024 -0.00021 0.00002 1.97530 A71 1.91081 -0.00002 -0.00036 -0.00002 -0.00038 1.91043 A72 1.95336 0.00001 0.00008 0.00009 0.00017 1.95352 A73 2.03399 -0.00001 -0.00042 0.00023 -0.00019 2.03380 A74 1.86371 -0.00000 0.00003 -0.00013 -0.00009 1.86362 A75 1.87684 -0.00001 0.00024 -0.00012 0.00012 1.87696 A76 1.91723 -0.00001 -0.00033 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0.93144 0.00013 0.00365 -0.00013 0.00352 0.93496 D157 -2.86979 0.00001 0.00317 -0.00035 0.00283 -2.86697 D158 -0.22367 0.00000 0.00090 0.00121 0.00210 -0.22157 D159 0.26920 -0.00005 0.00262 -0.00047 0.00215 0.27135 D160 2.91532 -0.00005 0.00034 0.00109 0.00143 2.91675 D161 -0.41649 0.00010 -0.00003 0.00205 0.00202 -0.41448 D162 -2.70383 0.00005 -0.00033 0.00224 0.00191 -2.70192 D163 1.79069 -0.00007 -0.00012 0.00210 0.00198 1.79268 D164 1.07138 0.00001 0.00714 0.00065 0.00781 1.07918 D165 -1.16698 -0.00017 0.00741 0.00088 0.00829 -1.15869 D166 -2.95107 0.00045 0.00724 0.00105 0.00828 -2.94279 D167 -3.04451 -0.00003 -0.00098 -0.00085 -0.00183 -3.04633 D168 0.96250 -0.00001 -0.00157 -0.00049 -0.00206 0.96044 D169 -1.16728 -0.00005 -0.00180 -0.00061 -0.00241 -1.16969 D170 1.40874 0.00016 -0.00131 -0.00049 -0.00180 1.40694 D171 -0.86023 0.00008 -0.00198 0.00037 -0.00160 -0.86184 D172 -3.08122 0.00018 -0.00108 0.00017 -0.00091 -3.08213 D173 -1.52180 0.00034 0.00305 0.00253 0.00558 -1.51622 D174 0.74393 0.00015 0.00311 0.00230 0.00541 0.74934 D175 2.95498 0.00020 0.00312 0.00228 0.00540 2.96038 D176 2.49486 -0.00021 -0.00403 -0.00234 -0.00637 2.48849 D177 -1.54977 0.00012 -0.00300 -0.00256 -0.00555 -1.55532 D178 0.61129 -0.00003 -0.00401 -0.00226 -0.00627 0.60502 Item Value Threshold Converged? Maximum Force 0.000914 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.028995 0.010000 NO RMS Displacement 0.005832 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522499 3.744606 -0.310121 2 6 0 -7.642641 2.144128 0.591944 3 6 0 -7.187413 0.888803 0.785517 4 6 0 7.073732 -1.987505 0.053151 5 6 0 -2.312880 -1.399759 0.050788 6 6 0 -6.992370 3.012485 -0.377178 7 6 0 -5.415540 1.101510 -0.850168 8 6 0 6.333170 -0.747986 -0.420338 9 6 0 -3.525170 -1.942328 0.796265 10 6 0 4.542266 1.480961 0.174284 11 6 0 6.905292 0.559064 0.145037 12 6 0 -4.384572 -2.939882 -0.013575 13 6 0 6.001961 1.744854 -0.223205 14 6 0 -5.402631 -2.003999 -0.673175 15 6 0 -5.640546 -0.995299 0.473262 16 6 0 4.118999 0.130664 -0.415208 17 6 0 2.509266 2.865000 0.419653 18 7 0 -5.907991 2.380433 -1.024437 19 7 0 3.672080 2.570799 -0.256198 20 7 0 -6.129009 0.334283 0.086160 21 8 0 6.385327 -3.117745 -0.474163 22 8 0 8.210857 0.740386 -0.372541 23 8 0 -5.103116 -3.814328 0.842295 24 8 0 6.549210 2.878370 0.432768 25 8 0 -6.577618 -2.673342 -1.076790 26 8 0 0.447521 0.431660 1.963158 27 8 0 2.797608 -2.771765 0.314887 28 8 0 -7.292141 4.162155 -0.651062 29 8 0 -4.458256 0.682144 -1.482820 30 8 0 2.296097 2.427421 1.551656 31 8 0 -0.100627 0.898069 -0.560775 32 8 0 2.180863 -1.672657 -1.987973 33 8 0 4.988223 -0.886339 0.039175 34 8 0 -4.416198 -0.872535 1.169463 35 8 0 -1.496663 -0.703398 1.022037 36 8 0 2.843858 -0.197645 0.062789 37 8 0 0.726935 -1.455388 0.224927 38 15 0 -0.111370 -0.058901 0.567662 39 15 0 2.150624 -1.563748 -0.517620 40 1 0 0.732352 3.089704 -0.698255 41 1 0 1.070637 4.439638 0.401483 42 1 0 1.970677 4.304551 -1.136742 43 1 0 -8.481364 2.534133 1.152742 44 1 0 -7.640086 0.222589 1.511584 45 1 0 7.080521 -2.002420 1.153829 46 1 0 8.110981 -1.930693 -0.301773 47 1 0 -1.730136 -2.226053 -0.372938 48 1 0 -2.611903 -0.703435 -0.736145 49 1 0 6.351250 -0.717051 -1.520645 50 1 0 -3.172775 -2.414417 1.721602 51 1 0 4.454175 1.414416 1.261039 52 1 0 6.921186 0.486495 1.244652 53 1 0 -3.799758 -3.499941 -0.756406 54 1 0 6.059946 1.874910 -1.319611 55 1 0 -4.914755 -1.497156 -1.508241 56 1 0 -6.415312 -1.413789 1.126053 57 1 0 4.113814 0.154175 -1.517222 58 1 0 -5.401536 2.940888 -1.701396 59 1 0 3.679982 2.797374 -1.244742 60 1 0 6.874039 -3.913339 -0.215434 61 1 0 8.500646 1.621612 -0.082329 62 1 0 -4.462425 -4.384438 1.294879 63 1 0 5.931171 3.617963 0.312961 64 1 0 -6.966581 -2.168432 -1.805952 65 1 0 1.084554 1.188369 1.868631 66 1 0 3.750743 -2.846923 0.101260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1732428 0.0348588 0.0304465 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5423.2323785788 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98371725 A.U. after 10 cycles Convg = 0.3127D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000510732 RMS 0.000076803 Step number 40 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 4.45D-02 DXMaxT set to 5.90D-01 Eigenvalues --- 0.00195 0.00275 0.00292 0.00327 0.00429 Eigenvalues --- 0.00460 0.00531 0.00583 0.00668 0.00912 Eigenvalues --- 0.01023 0.01291 0.01357 0.01415 0.01530 Eigenvalues --- 0.01626 0.01982 0.02054 0.02187 0.02484 Eigenvalues --- 0.02614 0.02635 0.02670 0.02693 0.02774 Eigenvalues --- 0.02800 0.02829 0.02874 0.03038 0.03126 Eigenvalues --- 0.03329 0.03636 0.03767 0.03808 0.03958 Eigenvalues --- 0.04237 0.04254 0.04273 0.04535 0.04742 Eigenvalues --- 0.04913 0.05116 0.05184 0.05217 0.05316 Eigenvalues --- 0.05441 0.05531 0.05589 0.05627 0.05701 Eigenvalues --- 0.05727 0.05765 0.05964 0.05988 0.06023 Eigenvalues --- 0.06096 0.06153 0.06757 0.07130 0.07215 Eigenvalues --- 0.07596 0.07633 0.08059 0.08140 0.08519 Eigenvalues --- 0.08931 0.09407 0.09754 0.10963 0.11360 Eigenvalues --- 0.11519 0.12090 0.12876 0.13152 0.13533 Eigenvalues --- 0.13689 0.13834 0.14325 0.14835 0.15147 Eigenvalues --- 0.15520 0.15765 0.15975 0.15985 0.15999 Eigenvalues --- 0.16000 0.16008 0.16019 0.16052 0.16068 Eigenvalues --- 0.16126 0.16191 0.16264 0.16448 0.16550 Eigenvalues --- 0.17252 0.17506 0.17961 0.18495 0.18978 Eigenvalues --- 0.19402 0.19532 0.20417 0.20548 0.20848 Eigenvalues --- 0.21409 0.21817 0.22168 0.22285 0.22390 Eigenvalues --- 0.22826 0.23500 0.23571 0.24350 0.24467 Eigenvalues --- 0.24629 0.24940 0.25038 0.25366 0.25560 Eigenvalues --- 0.25639 0.26198 0.26808 0.27230 0.27394 Eigenvalues --- 0.27585 0.28307 0.28760 0.29808 0.32851 Eigenvalues --- 0.33656 0.33834 0.34044 0.34054 0.34137 Eigenvalues --- 0.34198 0.34212 0.34236 0.34272 0.34294 Eigenvalues --- 0.34378 0.34538 0.34597 0.34664 0.34737 Eigenvalues --- 0.35400 0.37098 0.38255 0.38853 0.39094 Eigenvalues --- 0.39240 0.39517 0.41468 0.41583 0.41711 Eigenvalues --- 0.41843 0.42465 0.43124 0.45313 0.48407 Eigenvalues --- 0.48904 0.49333 0.50839 0.51114 0.51302 Eigenvalues --- 0.51402 0.51434 0.51509 0.53158 0.54760 Eigenvalues --- 0.55778 0.56507 0.59034 0.60781 0.61113 Eigenvalues --- 0.62430 0.63859 0.65294 0.70010 0.75416 Eigenvalues --- 0.78633 0.89282 0.92934 0.93746 0.94095 Eigenvalues --- 0.95192 0.95889 0.96799 0.99364 0.99958 Eigenvalues --- 1.01265 5.099991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.406 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.15228 0.01828 -0.10542 -0.11499 0.07140 DIIS coeff's: -0.02235 0.02634 -0.00770 -0.03950 0.01829 DIIS coeff's: -0.04633 0.03860 -0.02776 0.00309 0.06765 DIIS coeff's: -0.03076 0.00554 0.00052 -0.00873 0.00172 DIIS coeff's: 0.00266 -0.00285 Cosine: 0.661 > 0.500 Length: 1.498 GDIIS step was calculated using 22 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00365026 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85342 -0.00002 0.00006 -0.00002 0.00004 2.85345 R2 2.07343 -0.00001 0.00008 -0.00012 -0.00005 2.07339 R3 2.06459 0.00000 0.00003 0.00001 0.00005 2.06464 R4 2.06811 -0.00001 0.00001 -0.00003 -0.00002 2.06809 R5 2.54976 -0.00001 -0.00003 -0.00000 -0.00003 2.54973 R6 2.74895 -0.00001 0.00004 -0.00000 0.00004 2.74898 R7 2.04410 -0.00003 0.00004 -0.00006 -0.00002 2.04408 R8 2.61631 -0.00001 0.00000 0.00001 0.00001 2.61632 R9 2.04922 -0.00003 0.00002 -0.00006 -0.00003 2.04919 R10 2.87153 -0.00003 0.00005 -0.00005 0.00000 2.87154 R11 2.69205 -0.00001 0.00002 -0.00010 -0.00008 2.69197 R12 2.08021 0.00001 -0.00001 0.00003 0.00002 2.08023 R13 2.07447 -0.00001 0.00003 -0.00004 -0.00001 2.07446 R14 2.87820 -0.00000 -0.00003 -0.00001 -0.00003 2.87816 R15 2.73485 0.00005 0.00004 0.00008 0.00012 2.73497 R16 2.07173 -0.00000 -0.00000 -0.00000 -0.00000 2.07172 R17 2.06452 -0.00002 0.00002 -0.00002 -0.00001 2.06451 R18 2.66867 -0.00004 0.00004 -0.00004 0.00000 2.66867 R19 2.30408 -0.00001 -0.00003 -0.00000 -0.00003 2.30405 R20 2.61064 0.00000 0.00009 -0.00002 0.00007 2.61072 R21 2.65531 0.00005 -0.00005 0.00002 -0.00002 2.65529 R22 2.30865 -0.00007 -0.00001 -0.00002 -0.00004 2.30861 R23 2.90019 0.00009 0.00013 -0.00004 0.00009 2.90028 R24 2.69852 -0.00008 -0.00014 -0.00014 -0.00028 2.69825 R25 2.08038 0.00001 -0.00005 0.00004 -0.00001 2.08037 R26 2.92116 -0.00000 0.00017 -0.00008 0.00010 2.92125 R27 2.72387 0.00001 -0.00003 -0.00000 -0.00003 2.72384 R28 2.07294 -0.00001 0.00000 -0.00002 -0.00002 2.07292 R29 2.90204 0.00004 0.00000 0.00013 0.00013 2.90216 R30 2.89687 -0.00024 -0.00016 -0.00008 -0.00024 2.89663 R31 2.75815 -0.00005 -0.00006 -0.00011 -0.00018 2.75797 R32 2.06424 -0.00000 0.00002 -0.00002 -0.00000 2.06424 R33 2.90164 0.00002 0.00002 -0.00009 -0.00007 2.90157 R34 2.67599 -0.00001 -0.00005 -0.00005 -0.00009 2.67590 R35 2.08271 0.00001 -0.00000 0.00004 0.00003 2.08274 R36 2.89529 -0.00001 -0.00009 -0.00001 -0.00010 2.89518 R37 2.68146 0.00005 -0.00008 0.00007 -0.00002 2.68145 R38 2.07653 -0.00000 -0.00001 0.00000 -0.00001 2.07652 R39 2.68224 0.00002 -0.00009 0.00006 -0.00003 2.68221 R40 2.08931 -0.00000 0.00004 -0.00002 0.00003 2.08934 R41 2.92047 0.00003 -0.00000 0.00008 0.00008 2.92055 R42 2.66681 -0.00003 -0.00008 -0.00001 -0.00009 2.66671 R43 2.06339 0.00001 0.00001 -0.00002 -0.00000 2.06339 R44 2.77489 -0.00006 0.00015 -0.00010 0.00005 2.77494 R45 2.67167 0.00005 -0.00002 0.00005 0.00003 2.67170 R46 2.07141 -0.00001 0.00001 -0.00002 -0.00001 2.07140 R47 2.67001 -0.00006 0.00009 0.00001 0.00010 2.67011 R48 2.64714 -0.00009 -0.00006 0.00020 0.00014 2.64728 R49 2.08300 0.00000 -0.00007 0.00000 -0.00006 2.08294 R50 2.60170 0.00009 0.00026 0.00004 0.00029 2.60199 R51 2.32854 -0.00008 -0.00009 -0.00012 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-1.40740 D138 2.80330 0.00001 0.00044 -0.00036 0.00008 2.80337 D139 -2.69426 0.00001 0.00074 0.00082 0.00155 -2.69270 D140 1.61346 0.00001 0.00075 0.00077 0.00152 1.61498 D141 -0.55535 0.00001 0.00085 0.00074 0.00160 -0.55376 D142 2.32779 0.00001 0.00042 0.00054 0.00096 2.32875 D143 -0.96646 0.00001 0.00038 0.00012 0.00050 -0.96596 D144 -1.83423 0.00002 0.00030 0.00070 0.00100 -1.83322 D145 1.15471 0.00001 0.00026 0.00028 0.00054 1.15525 D146 0.24693 0.00001 0.00030 0.00061 0.00091 0.24784 D147 -3.04732 0.00000 0.00026 0.00018 0.00044 -3.04688 D148 -0.25220 0.00001 -0.00021 0.00047 0.00026 -0.25194 D149 -2.47231 -0.00001 -0.00010 0.00028 0.00018 -2.47213 D150 1.78503 -0.00001 -0.00004 0.00031 0.00028 1.78531 D151 -1.13850 -0.00005 0.00001 0.00051 0.00052 -1.13798 D152 3.08660 0.00028 0.00017 0.00006 0.00023 3.08683 D153 1.00964 0.00004 0.00037 0.00008 0.00045 1.01008 D154 3.07481 -0.00007 0.00335 -0.00061 0.00275 3.07756 D155 -1.14054 -0.00007 0.00283 -0.00002 0.00280 -1.13773 D156 0.93496 0.00006 0.00268 -0.00017 0.00251 0.93747 D157 -2.86697 -0.00002 0.00176 -0.00075 0.00100 -2.86596 D158 -0.22157 -0.00006 0.00020 0.00019 0.00040 -0.22117 D159 0.27135 -0.00006 0.00150 -0.00031 0.00118 0.27253 D160 2.91675 -0.00010 -0.00005 0.00063 0.00058 2.91732 D161 -0.41448 0.00007 0.00148 0.00128 0.00276 -0.41171 D162 -2.70192 0.00004 0.00122 0.00144 0.00266 -2.69926 D163 1.79268 -0.00003 0.00144 0.00123 0.00267 1.79535 D164 1.07918 0.00002 0.00858 0.00035 0.00893 1.08811 D165 -1.15869 -0.00018 0.00872 0.00051 0.00923 -1.14945 D166 -2.94279 0.00029 0.00860 0.00036 0.00895 -2.93384 D167 -3.04633 -0.00005 0.00031 -0.00062 -0.00031 -3.04664 D168 0.96044 -0.00001 0.00016 -0.00045 -0.00029 0.96015 D169 -1.16969 0.00001 -0.00004 -0.00039 -0.00042 -1.17011 D170 1.40694 0.00013 -0.00209 0.00034 -0.00175 1.40520 D171 -0.86184 0.00001 -0.00225 0.00055 -0.00169 -0.86353 D172 -3.08213 0.00010 -0.00191 0.00052 -0.00139 -3.08352 D173 -1.51622 0.00023 0.00236 0.00191 0.00427 -1.51195 D174 0.74934 0.00012 0.00222 0.00183 0.00405 0.75339 D175 2.96038 0.00014 0.00243 0.00173 0.00415 2.96453 D176 2.48849 -0.00015 -0.00308 -0.00199 -0.00508 2.48341 D177 -1.55532 0.00003 -0.00282 -0.00192 -0.00473 -1.56005 D178 0.60502 -0.00011 -0.00323 -0.00174 -0.00497 0.60005 Item Value Threshold Converged? Maximum Force 0.000511 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.019560 0.010000 NO RMS Displacement 0.003648 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520343 3.744337 -0.309817 2 6 0 -7.636285 2.149446 0.593456 3 6 0 -7.183166 0.893411 0.787264 4 6 0 7.070555 -1.987173 0.054725 5 6 0 -2.313393 -1.403274 0.050869 6 6 0 -6.985708 3.015937 -0.377160 7 6 0 -5.412506 1.101972 -0.850248 8 6 0 6.331631 -0.747096 -0.419870 9 6 0 -3.526151 -1.943897 0.796959 10 6 0 4.540532 1.481660 0.174708 11 6 0 6.903302 0.559349 0.147484 12 6 0 -4.387467 -2.940516 -0.012095 13 6 0 6.000788 1.745666 -0.220904 14 6 0 -5.404242 -2.003361 -0.671741 15 6 0 -5.640202 -0.993786 0.474387 16 6 0 4.117488 0.132361 -0.416898 17 6 0 2.507179 2.864688 0.419855 18 7 0 -5.902817 2.381721 -1.024794 19 7 0 3.671056 2.572163 -0.255209 20 7 0 -6.126625 0.336486 0.086992 21 8 0 6.380266 -3.116779 -0.471370 22 8 0 8.209647 0.740490 -0.368047 23 8 0 -5.107102 -3.813259 0.844583 24 8 0 6.547584 2.878558 0.436491 25 8 0 -6.580413 -2.670890 -1.074741 26 8 0 0.450594 0.424870 1.961593 27 8 0 2.800231 -2.770453 0.311583 28 8 0 -7.284016 4.165792 -0.651784 29 8 0 -4.456644 0.680571 -1.483658 30 8 0 2.293266 2.425856 1.551110 31 8 0 -0.102982 0.896389 -0.560111 32 8 0 2.183174 -1.672877 -1.992048 33 8 0 4.985993 -0.885478 0.037150 34 8 0 -4.415457 -0.872717 1.170222 35 8 0 -1.495160 -0.708963 1.021983 36 8 0 2.841647 -0.196473 0.059089 37 8 0 0.726954 -1.458342 0.219006 38 15 0 -0.111149 -0.063009 0.566227 39 15 0 2.151413 -1.564060 -0.521708 40 1 0 0.729239 3.089556 -0.696133 41 1 0 1.069933 4.440648 0.401497 42 1 0 1.967770 4.302968 -1.137720 43 1 0 -8.473581 2.541412 1.154995 44 1 0 -7.636241 0.228460 1.514213 45 1 0 7.077364 -2.001104 1.155427 46 1 0 8.107848 -1.932267 -0.300350 47 1 0 -1.732315 -2.230307 -0.373697 48 1 0 -2.611719 -0.705985 -0.735470 49 1 0 6.351707 -0.715524 -1.520120 50 1 0 -3.174111 -2.416274 1.722273 51 1 0 4.451353 1.413738 1.261288 52 1 0 6.917569 0.485777 1.247072 53 1 0 -3.803859 -3.501981 -0.754808 54 1 0 6.059977 1.876556 -1.317161 55 1 0 -4.915729 -1.497572 -1.507070 56 1 0 -6.415440 -1.410739 1.127588 57 1 0 4.113652 0.157132 -1.518855 58 1 0 -5.396231 2.940730 -1.702829 59 1 0 3.680007 2.800166 -1.243389 60 1 0 6.868031 -3.912996 -0.212757 61 1 0 8.499123 1.621626 -0.077250 62 1 0 -4.467342 -4.385541 1.295727 63 1 0 5.928230 3.617490 0.319254 64 1 0 -6.968044 -2.166434 -1.804910 65 1 0 1.085138 1.183432 1.867307 66 1 0 3.755559 -2.838235 0.104927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1731709 0.0348808 0.0304620 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5423.8358177191 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) SCF Done: E(RB+HF-LYP) = -2789.98372017 A.U. after 8 cycles Convg = 0.7698D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000547153 RMS 0.000065272 Step number 41 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.64D-02 DXMaxT set to 5.90D-01 Eigenvalues --- 0.00199 0.00276 0.00308 0.00320 0.00431 Eigenvalues --- 0.00450 0.00527 0.00588 0.00633 0.00856 Eigenvalues --- 0.01017 0.01286 0.01354 0.01416 0.01515 Eigenvalues --- 0.01644 0.01941 0.02049 0.02105 0.02494 Eigenvalues --- 0.02616 0.02639 0.02670 0.02689 0.02776 Eigenvalues --- 0.02796 0.02830 0.02877 0.03033 0.03135 Eigenvalues --- 0.03353 0.03553 0.03682 0.03800 0.03914 Eigenvalues --- 0.04231 0.04266 0.04295 0.04555 0.04758 Eigenvalues --- 0.04916 0.05142 0.05176 0.05217 0.05313 Eigenvalues --- 0.05471 0.05535 0.05588 0.05627 0.05705 Eigenvalues --- 0.05721 0.05766 0.05958 0.05992 0.06028 Eigenvalues --- 0.06145 0.06244 0.06757 0.07129 0.07212 Eigenvalues --- 0.07592 0.07636 0.08054 0.08131 0.08519 Eigenvalues --- 0.08906 0.09410 0.09777 0.10969 0.11397 Eigenvalues --- 0.11513 0.11966 0.12890 0.13218 0.13532 Eigenvalues --- 0.13669 0.13859 0.14320 0.14906 0.15196 Eigenvalues --- 0.15535 0.15739 0.15963 0.15986 0.15999 Eigenvalues --- 0.16002 0.16008 0.16020 0.16057 0.16062 Eigenvalues --- 0.16099 0.16202 0.16252 0.16462 0.16538 Eigenvalues --- 0.17260 0.17502 0.17926 0.18493 0.19036 Eigenvalues --- 0.19417 0.19501 0.20416 0.20497 0.20823 Eigenvalues --- 0.21397 0.21744 0.22191 0.22243 0.22395 Eigenvalues --- 0.22662 0.23303 0.23580 0.24355 0.24485 Eigenvalues --- 0.24656 0.24911 0.25006 0.25372 0.25511 Eigenvalues --- 0.25598 0.26206 0.26854 0.27232 0.27399 Eigenvalues --- 0.27583 0.28603 0.28853 0.29795 0.32950 Eigenvalues --- 0.33657 0.33863 0.34043 0.34054 0.34137 Eigenvalues --- 0.34202 0.34212 0.34238 0.34271 0.34291 Eigenvalues --- 0.34370 0.34538 0.34597 0.34667 0.34740 Eigenvalues --- 0.35476 0.37060 0.38506 0.38759 0.38991 Eigenvalues --- 0.39343 0.39489 0.41513 0.41584 0.41707 Eigenvalues --- 0.41894 0.42465 0.43282 0.44988 0.48405 Eigenvalues --- 0.48894 0.49334 0.50827 0.51116 0.51298 Eigenvalues --- 0.51402 0.51434 0.51509 0.53167 0.54797 Eigenvalues --- 0.56085 0.56497 0.58924 0.60782 0.61091 Eigenvalues --- 0.62329 0.63937 0.65363 0.70140 0.74964 Eigenvalues --- 0.78587 0.86596 0.92921 0.93358 0.93749 Eigenvalues --- 0.94791 0.95860 0.97049 0.99369 0.99900 Eigenvalues --- 1.01016 4.908351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.359 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62694 -0.49358 -0.16366 -0.12542 0.17389 DIIS coeff's: 0.09529 -0.14436 -0.00169 0.01528 0.02071 DIIS coeff's: 0.00435 -0.00968 0.00224 0.01077 -0.01667 DIIS coeff's: -0.00904 -0.00940 0.04025 -0.01931 0.00760 DIIS coeff's: -0.00559 0.00463 -0.00315 -0.00037 Cosine: 0.775 > 0.500 Length: 1.752 GDIIS step was calculated using 24 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00311049 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85345 -0.00004 0.00001 -0.00006 -0.00005 2.85341 R2 2.07339 0.00000 -0.00007 0.00003 -0.00004 2.07335 R3 2.06464 -0.00000 0.00003 0.00000 0.00003 2.06467 R4 2.06809 -0.00000 -0.00002 -0.00000 -0.00002 2.06807 R5 2.54973 0.00000 -0.00003 0.00001 -0.00002 2.54971 R6 2.74898 -0.00002 0.00001 -0.00002 -0.00000 2.74898 R7 2.04408 -0.00002 -0.00003 -0.00002 -0.00006 2.04402 R8 2.61632 -0.00001 -0.00000 -0.00000 -0.00001 2.61631 R9 2.04919 -0.00002 -0.00004 -0.00002 -0.00006 2.04913 R10 2.87154 0.00003 -0.00007 0.00020 0.00013 2.87167 R11 2.69197 0.00000 -0.00017 0.00006 -0.00011 2.69187 R12 2.08023 0.00000 0.00001 0.00003 0.00003 2.08026 R13 2.07446 -0.00001 0.00001 -0.00003 -0.00002 2.07444 R14 2.87816 0.00001 -0.00001 0.00000 -0.00001 2.87816 R15 2.73497 0.00003 0.00007 0.00006 0.00012 2.73510 R16 2.07172 -0.00000 0.00001 -0.00000 0.00000 2.07173 R17 2.06451 -0.00001 -0.00002 0.00001 -0.00001 2.06450 R18 2.66867 -0.00005 -0.00004 -0.00003 -0.00007 2.66860 R19 2.30405 0.00001 -0.00003 0.00002 -0.00001 2.30404 R20 2.61072 -0.00002 0.00008 -0.00007 0.00001 2.61073 R21 2.65529 0.00005 0.00008 -0.00002 0.00007 2.65535 R22 2.30861 -0.00003 -0.00008 0.00003 -0.00004 2.30856 R23 2.90028 0.00006 0.00011 0.00002 0.00013 2.90041 R24 2.69825 0.00001 -0.00012 0.00001 -0.00012 2.69813 R25 2.08037 0.00001 -0.00001 0.00002 0.00001 2.08038 R26 2.92125 -0.00003 0.00005 -0.00009 -0.00004 2.92121 R27 2.72384 0.00003 -0.00001 0.00002 0.00001 2.72385 R28 2.07292 -0.00000 -0.00001 -0.00002 -0.00003 2.07289 R29 2.90216 0.00000 0.00020 -0.00010 0.00010 2.90226 R30 2.89663 -0.00017 -0.00013 0.00004 -0.00010 2.89654 R31 2.75797 0.00001 -0.00010 -0.00002 -0.00012 2.75785 R32 2.06424 0.00000 -0.00001 0.00002 0.00002 2.06425 R33 2.90157 0.00003 -0.00024 0.00016 -0.00008 2.90149 R34 2.67590 0.00001 -0.00001 0.00001 -0.00000 2.67590 R35 2.08274 -0.00000 0.00002 -0.00001 0.00001 2.08275 R36 2.89518 0.00002 -0.00012 0.00010 -0.00002 2.89516 R37 2.68145 0.00006 0.00009 0.00003 0.00012 2.68157 R38 2.07652 -0.00000 -0.00002 0.00000 -0.00002 2.07650 R39 2.68221 0.00001 -0.00003 0.00005 0.00002 2.68223 R40 2.08934 -0.00001 0.00003 -0.00002 0.00001 2.08935 R41 2.92055 0.00001 0.00012 -0.00004 0.00008 2.92063 R42 2.66671 -0.00001 -0.00014 0.00005 -0.00009 2.66662 R43 2.06339 0.00000 0.00002 -0.00002 -0.00000 2.06339 R44 2.77494 -0.00007 -0.00007 -0.00011 -0.00018 2.77476 R45 2.67170 0.00005 0.00015 -0.00000 0.00015 2.67185 R46 2.07140 -0.00001 -0.00003 0.00002 -0.00001 2.07139 R47 2.67011 -0.00003 -0.00015 0.00001 -0.00014 2.66996 R48 2.64728 -0.00014 0.00025 0.00002 0.00027 2.64755 R49 2.08294 0.00002 -0.00007 0.00005 -0.00002 2.08291 R50 2.60199 0.00004 0.00009 -0.00007 0.00003 2.60202 R51 2.32833 -0.00000 -0.00013 0.00003 -0.00010 2.32823 R52 1.91679 -0.00002 -0.00004 -0.00001 -0.00005 1.91675 R53 1.91653 -0.00003 -0.00005 -0.00005 -0.00010 1.91643 R54 1.83095 0.00000 -0.00001 0.00001 0.00000 1.83095 R55 1.83679 0.00001 0.00001 0.00000 0.00001 1.83680 R56 1.83248 0.00000 -0.00000 -0.00000 -0.00000 1.83248 R57 1.83543 -0.00001 0.00003 -0.00003 -0.00001 1.83543 R58 1.83009 -0.00000 -0.00002 -0.00000 -0.00002 1.83007 R59 2.98829 0.00031 0.00007 0.00016 0.00023 2.98852 R60 1.87736 -0.00001 -0.00021 -0.00002 -0.00023 1.87713 R61 3.02989 0.00016 0.00003 0.00011 0.00014 3.03003 R62 1.85150 0.00004 0.00003 -0.00004 -0.00001 1.85149 R63 2.79600 -0.00004 -0.00006 -0.00002 -0.00008 2.79592 R64 2.78679 -0.00000 0.00004 -0.00000 0.00003 2.78682 R65 3.01200 -0.00003 -0.00019 -0.00005 -0.00024 3.01176 R66 3.09595 -0.00008 -0.00018 0.00005 -0.00013 3.09581 R67 3.14509 -0.00002 -0.00033 -0.00007 -0.00040 3.14469 R68 3.04059 -0.00021 -0.00050 -0.00018 -0.00068 3.03991 A1 1.86890 0.00001 -0.00002 -0.00001 -0.00004 1.86886 A2 1.90296 -0.00001 -0.00007 -0.00003 -0.00010 1.90286 A3 1.97767 0.00000 0.00017 -0.00003 0.00014 1.97780 A4 1.88844 -0.00001 0.00001 0.00001 0.00002 1.88846 A5 1.91033 0.00000 0.00002 -0.00003 -0.00001 1.91032 A6 1.91319 0.00001 -0.00011 0.00010 -0.00001 1.91318 A7 2.09456 -0.00000 0.00001 -0.00001 0.00000 2.09456 A8 2.12083 -0.00000 0.00007 -0.00003 0.00004 2.12087 A9 2.06772 0.00000 -0.00007 0.00003 -0.00004 2.06768 A10 2.16288 0.00000 0.00003 -0.00001 0.00001 2.16289 A11 2.12565 -0.00001 0.00000 -0.00003 -0.00002 2.12562 A12 1.99463 0.00001 -0.00003 0.00004 0.00001 1.99464 A13 1.87145 -0.00001 0.00003 0.00014 0.00017 1.87161 A14 1.90247 0.00000 -0.00017 0.00009 -0.00008 1.90240 A15 1.89405 0.00001 -0.00004 0.00001 -0.00003 1.89402 A16 1.94146 0.00000 -0.00002 0.00004 0.00001 1.94147 A17 1.95853 -0.00000 0.00013 -0.00014 -0.00001 1.95851 A18 1.89464 -0.00000 0.00006 -0.00012 -0.00006 1.89458 A19 1.86687 -0.00001 -0.00002 -0.00001 -0.00002 1.86685 A20 1.92195 0.00001 0.00022 -0.00004 0.00018 1.92213 A21 1.94089 0.00000 -0.00008 0.00011 0.00002 1.94092 A22 1.89874 -0.00001 -0.00004 -0.00017 -0.00021 1.89853 A23 1.90831 0.00000 -0.00001 0.00009 0.00008 1.90839 A24 1.92568 -0.00001 -0.00007 0.00002 -0.00005 1.92563 A25 1.96213 0.00001 0.00001 0.00002 0.00003 1.96216 A26 2.21757 -0.00001 -0.00000 -0.00002 -0.00002 2.21754 A27 2.10349 -0.00001 -0.00000 -0.00000 -0.00000 2.10348 A28 1.99166 0.00000 -0.00002 0.00005 0.00002 1.99168 A29 2.13141 0.00001 -0.00003 0.00003 -0.00001 2.13141 A30 2.15985 -0.00001 0.00005 -0.00006 -0.00001 2.15984 A31 1.98023 0.00003 -0.00027 0.00015 -0.00011 1.98012 A32 1.85378 0.00001 -0.00000 0.00015 0.00015 1.85393 A33 1.90359 -0.00002 0.00004 -0.00002 0.00002 1.90360 A34 1.89148 -0.00004 0.00016 -0.00004 0.00011 1.89159 A35 1.91585 0.00000 -0.00003 -0.00009 -0.00011 1.91574 A36 1.91756 0.00002 0.00012 -0.00016 -0.00004 1.91752 A37 1.99997 0.00000 0.00016 -0.00003 0.00013 2.00010 A38 1.93301 0.00001 -0.00004 0.00003 -0.00001 1.93300 A39 1.88655 -0.00001 0.00001 -0.00000 0.00001 1.88656 A40 1.84510 -0.00001 -0.00006 0.00004 -0.00002 1.84508 A41 1.92055 0.00001 -0.00012 0.00001 -0.00011 1.92045 A42 1.87506 -0.00000 0.00004 -0.00005 -0.00001 1.87505 A43 1.89054 -0.00000 0.00014 -0.00030 -0.00017 1.89037 A44 1.94135 0.00009 -0.00036 0.00013 -0.00023 1.94112 A45 1.92256 0.00001 -0.00020 0.00003 -0.00016 1.92240 A46 1.96018 -0.00010 0.00020 -0.00003 0.00017 1.96035 A47 1.88247 -0.00000 0.00008 0.00020 0.00028 1.88275 A48 1.86590 -0.00000 0.00014 -0.00002 0.00012 1.86603 A49 1.92842 -0.00000 -0.00012 0.00017 0.00006 1.92848 A50 1.89435 0.00001 0.00004 -0.00008 -0.00004 1.89431 A51 1.89316 -0.00000 -0.00003 -0.00000 -0.00003 1.89313 A52 1.93486 -0.00001 0.00009 -0.00008 0.00001 1.93487 A53 1.87397 0.00001 0.00004 0.00002 0.00007 1.87404 A54 1.93888 -0.00000 -0.00003 -0.00003 -0.00006 1.93882 A55 1.77293 0.00003 0.00005 0.00009 0.00013 1.77306 A56 1.94242 -0.00001 -0.00013 -0.00003 -0.00015 1.94227 A57 1.96843 0.00000 0.00005 0.00004 0.00009 1.96852 A58 1.87506 -0.00001 0.00001 -0.00001 0.00000 1.87506 A59 1.95413 -0.00000 0.00010 -0.00010 0.00001 1.95413 A60 1.94245 0.00000 -0.00007 0.00001 -0.00007 1.94238 A61 1.94364 -0.00001 0.00006 -0.00003 0.00002 1.94366 A62 1.96514 0.00000 -0.00000 0.00001 0.00000 1.96514 A63 1.90357 -0.00000 -0.00007 -0.00002 -0.00010 1.90348 A64 1.85367 0.00004 0.00009 0.00003 0.00012 1.85379 A65 1.87328 -0.00002 0.00002 0.00002 0.00004 1.87332 A66 1.92210 -0.00001 -0.00009 0.00001 -0.00008 1.92201 A67 1.75342 -0.00000 -0.00003 0.00003 -0.00001 1.75341 A68 1.96791 0.00000 0.00012 -0.00003 0.00009 1.96800 A69 1.89211 0.00000 -0.00005 0.00007 0.00002 1.89214 A70 1.97527 -0.00001 -0.00001 -0.00008 -0.00009 1.97519 A71 1.91034 0.00001 -0.00014 0.00008 -0.00005 1.91028 A72 1.95362 -0.00000 0.00009 -0.00006 0.00003 1.95365 A73 2.03388 0.00000 0.00019 -0.00007 0.00012 2.03400 A74 1.86364 -0.00001 -0.00006 0.00002 -0.00004 1.86359 A75 1.87698 0.00000 -0.00001 -0.00002 -0.00003 1.87695 A76 1.91689 0.00002 -0.00004 0.00002 -0.00002 1.91686 A77 1.84162 -0.00000 -0.00003 0.00009 0.00006 1.84168 A78 1.93045 -0.00001 -0.00005 -0.00004 -0.00009 1.93036 A79 1.91818 0.00007 0.00014 0.00001 0.00016 1.91834 A80 1.90376 -0.00039 -0.00007 0.00015 0.00008 1.90384 A81 1.94662 0.00001 0.00003 -0.00014 -0.00010 1.94651 A82 1.85618 0.00017 0.00004 -0.00019 -0.00015 1.85603 A83 1.91728 0.00001 0.00003 0.00011 0.00014 1.91742 A84 1.91962 0.00013 -0.00019 0.00006 -0.00013 1.91949 A85 2.02559 0.00000 0.00006 -0.00001 0.00005 2.02564 A86 2.13850 -0.00001 -0.00003 -0.00003 -0.00006 2.13844 A87 2.11909 0.00000 -0.00003 0.00004 0.00001 2.11910 A88 2.25263 0.00000 0.00000 -0.00002 -0.00002 2.25260 A89 2.02865 0.00000 0.00002 0.00002 0.00004 2.02869 A90 2.00173 -0.00001 -0.00002 0.00001 -0.00001 2.00172 A91 2.11519 0.00002 0.00022 0.00014 0.00032 2.11551 A92 2.03728 -0.00003 0.00009 0.00004 0.00009 2.03737 A93 2.02350 0.00001 0.00039 0.00020 0.00055 2.02406 A94 2.10142 -0.00002 -0.00002 -0.00002 -0.00005 2.10137 A95 2.07574 -0.00000 0.00001 -0.00002 -0.00002 2.07573 A96 2.09572 0.00002 -0.00001 0.00001 -0.00001 2.09571 A97 1.88507 0.00001 0.00004 0.00005 0.00009 1.88516 A98 1.85646 0.00000 0.00001 0.00000 0.00001 1.85647 A99 1.88522 -0.00002 0.00000 -0.00008 -0.00008 1.88514 A100 1.88144 0.00003 -0.00003 0.00017 0.00014 1.88159 A101 1.87814 0.00000 0.00010 -0.00005 0.00006 1.87820 A102 1.95922 0.00001 -0.00016 -0.00023 -0.00039 1.95883 A103 1.91453 0.00001 -0.00016 -0.00008 -0.00024 1.91429 A104 1.98954 -0.00004 0.00013 -0.00012 0.00001 1.98954 A105 1.92131 0.00001 0.00002 0.00003 0.00004 1.92135 A106 2.08687 0.00000 0.00001 -0.00004 -0.00003 2.08684 A107 2.04789 0.00055 -0.00030 0.00006 -0.00024 2.04765 A108 2.21048 -0.00028 0.00014 0.00033 0.00046 2.21094 A109 2.05976 -0.00007 -0.00009 0.00006 -0.00003 2.05973 A110 1.75298 0.00005 0.00008 0.00014 0.00022 1.75321 A111 1.83783 0.00006 0.00006 0.00000 0.00007 1.83789 A112 2.07745 0.00001 -0.00001 -0.00000 -0.00001 2.07744 A113 1.96279 -0.00004 -0.00006 -0.00009 -0.00016 1.96264 A114 1.72860 0.00001 0.00007 -0.00012 -0.00006 1.72854 A115 2.04198 -0.00003 -0.00040 0.00010 -0.00031 2.04168 A116 1.84767 0.00009 -0.00011 0.00009 -0.00002 1.84766 A117 1.74003 0.00016 0.00016 -0.00001 0.00016 1.74019 A118 1.98885 0.00012 0.00018 -0.00010 0.00008 1.98893 A119 2.07477 0.00006 0.00006 -0.00022 -0.00016 2.07461 A120 1.72636 -0.00044 0.00016 0.00019 0.00035 1.72671 D1 1.78322 -0.00002 0.00190 -0.00005 0.00186 1.78507 D2 -1.35524 0.00002 0.00188 -0.00001 0.00187 -1.35337 D3 -2.46059 -0.00003 0.00187 -0.00006 0.00181 -2.45878 D4 0.68413 0.00000 0.00185 -0.00002 0.00182 0.68596 D5 -0.32485 -0.00003 0.00179 0.00002 0.00182 -0.32303 D6 2.81988 0.00001 0.00177 0.00005 0.00183 2.82171 D7 -0.02648 -0.00000 0.00006 -0.00003 0.00003 -0.02645 D8 3.12443 -0.00000 0.00016 -0.00008 0.00008 3.12451 D9 3.12850 -0.00000 0.00001 -0.00006 -0.00006 3.12844 D10 -0.00377 -0.00000 0.00010 -0.00011 -0.00001 -0.00378 D11 0.00183 -0.00000 -0.00043 -0.00015 -0.00058 0.00125 D12 -3.13864 -0.00000 -0.00040 -0.00015 -0.00055 -3.13919 D13 3.13044 -0.00000 -0.00038 -0.00012 -0.00050 3.12994 D14 -0.01003 -0.00000 -0.00034 -0.00012 -0.00047 -0.01050 D15 0.05197 -0.00000 0.00029 0.00009 0.00038 0.05235 D16 3.03993 -0.00000 0.00003 -0.00017 -0.00014 3.03979 D17 -3.09831 -0.00000 0.00020 0.00014 0.00033 -3.09798 D18 -0.11036 -0.00000 -0.00006 -0.00012 -0.00018 -0.11054 D19 3.07286 -0.00001 0.00019 0.00035 0.00054 3.07340 D20 0.99680 0.00001 0.00016 0.00021 0.00037 0.99717 D21 -1.06894 0.00000 0.00000 0.00033 0.00033 -1.06861 D22 0.96933 -0.00001 0.00030 0.00018 0.00047 0.96980 D23 -1.10673 0.00001 0.00026 0.00004 0.00030 -1.10643 D24 3.11071 -0.00000 0.00011 0.00015 0.00026 3.11097 D25 -1.09112 -0.00001 0.00034 0.00026 0.00061 -1.09051 D26 3.11602 0.00001 0.00031 0.00013 0.00043 3.11645 D27 1.05027 -0.00000 0.00015 0.00024 0.00039 1.05066 D28 3.09234 -0.00002 -0.00138 -0.00193 -0.00331 3.08903 D29 -1.11225 -0.00002 -0.00158 -0.00172 -0.00330 -1.11555 D30 1.01419 -0.00003 -0.00142 -0.00195 -0.00337 1.01082 D31 -2.95135 0.00000 0.00045 0.00083 0.00128 -2.95007 D32 1.24668 0.00000 0.00044 0.00079 0.00123 1.24791 D33 -0.80304 0.00001 0.00041 0.00083 0.00124 -0.80180 D34 -0.89083 -0.00000 0.00051 0.00060 0.00111 -0.88972 D35 -2.97599 -0.00000 0.00050 0.00056 0.00106 -2.97493 D36 1.25748 0.00000 0.00047 0.00060 0.00107 1.25855 D37 1.24929 -0.00000 0.00051 0.00067 0.00119 1.25048 D38 -0.83586 0.00000 0.00051 0.00062 0.00113 -0.83473 D39 -2.88558 0.00000 0.00048 0.00067 0.00114 -2.88444 D40 3.10521 0.00002 0.00178 0.00126 0.00305 3.10826 D41 1.02959 0.00001 0.00156 0.00140 0.00296 1.03255 D42 -1.07452 0.00002 0.00167 0.00144 0.00311 -1.07141 D43 -0.00337 0.00001 0.00054 0.00033 0.00087 -0.00250 D44 -3.12297 0.00000 0.00000 0.00008 0.00008 -3.12289 D45 3.13718 0.00001 0.00051 0.00033 0.00084 3.13802 D46 0.01759 0.00001 -0.00003 0.00008 0.00005 0.01764 D47 0.02640 -0.00001 -0.00023 -0.00028 -0.00051 0.02589 D48 -3.13691 -0.00000 0.00030 -0.00003 0.00027 -3.13664 D49 -3.13920 -0.00000 -0.00036 0.00009 -0.00028 -3.13948 D50 -0.01933 -0.00000 0.00018 0.00033 0.00051 -0.01882 D51 -0.04826 0.00000 -0.00021 0.00005 -0.00016 -0.04842 D52 -3.03446 0.00001 0.00005 0.00031 0.00036 -3.03410 D53 3.11778 0.00000 -0.00007 -0.00032 -0.00040 3.11738 D54 0.13159 0.00000 0.00019 -0.00006 0.00013 0.13171 D55 -3.01048 -0.00002 0.00003 0.00008 0.00011 -3.01036 D56 1.14773 -0.00000 -0.00004 0.00013 0.00009 1.14783 D57 -0.96073 -0.00000 -0.00001 0.00021 0.00020 -0.96053 D58 -0.95620 -0.00001 -0.00003 0.00034 0.00030 -0.95589 D59 -3.08117 -0.00000 -0.00010 0.00038 0.00029 -3.08089 D60 1.09355 -0.00000 -0.00007 0.00047 0.00040 1.09394 D61 1.13811 -0.00002 0.00019 0.00007 0.00025 1.13837 D62 -0.98686 -0.00000 0.00012 0.00012 0.00024 -0.98663 D63 -3.09533 -0.00000 0.00015 0.00020 0.00035 -3.09498 D64 -3.05017 0.00002 -0.00039 0.00006 -0.00033 -3.05051 D65 1.09956 -0.00000 -0.00016 -0.00018 -0.00034 1.09922 D66 -0.99368 0.00001 -0.00029 0.00004 -0.00025 -0.99393 D67 -1.58973 -0.00002 0.00015 -0.00034 -0.00019 -1.58993 D68 2.70229 -0.00001 0.00016 -0.00037 -0.00020 2.70209 D69 0.50485 -0.00001 0.00032 -0.00039 -0.00006 0.50479 D70 0.54391 -0.00001 0.00016 -0.00030 -0.00014 0.54377 D71 -1.44725 -0.00001 0.00017 -0.00032 -0.00015 -1.44740 D72 2.63849 0.00000 0.00033 -0.00034 -0.00001 2.63848 D73 2.56354 -0.00001 0.00011 -0.00033 -0.00022 2.56333 D74 0.57239 -0.00001 0.00013 -0.00035 -0.00023 0.57216 D75 -1.62506 -0.00000 0.00029 -0.00037 -0.00009 -1.62514 D76 1.98991 0.00001 0.00005 0.00023 0.00029 1.99020 D77 -0.18606 0.00001 -0.00008 0.00023 0.00015 -0.18591 D78 -2.23652 0.00000 0.00007 0.00022 0.00029 -2.23623 D79 -0.91404 0.00003 0.00016 -0.00024 -0.00008 -0.91412 D80 -2.99394 -0.00002 0.00001 -0.00026 -0.00025 -2.99419 D81 1.15016 -0.00001 0.00018 -0.00025 -0.00007 1.15008 D82 -3.07637 0.00009 0.00005 -0.00008 -0.00003 -3.07640 D83 1.12691 0.00005 -0.00010 -0.00010 -0.00020 1.12671 D84 -1.01218 0.00006 0.00007 -0.00010 -0.00003 -1.01220 D85 1.14109 0.00003 0.00022 -0.00016 0.00007 1.14116 D86 -0.93881 -0.00002 0.00007 -0.00017 -0.00010 -0.93891 D87 -3.07790 -0.00001 0.00024 -0.00017 0.00007 -3.07782 D88 0.99658 0.00003 -0.00044 0.00062 0.00019 0.99677 D89 3.02524 0.00005 -0.00035 0.00048 0.00014 3.02537 D90 -1.13414 -0.00004 -0.00061 0.00057 -0.00004 -1.13418 D91 -3.13560 0.00008 -0.00066 0.00055 -0.00011 -3.13571 D92 -1.10695 0.00010 -0.00057 0.00041 -0.00016 -1.10710 D93 1.01686 0.00001 -0.00083 0.00050 -0.00033 1.01653 D94 -1.08401 0.00002 -0.00032 0.00064 0.00032 -1.08369 D95 0.94465 0.00004 -0.00023 0.00050 0.00027 0.94492 D96 3.06845 -0.00005 -0.00049 0.00058 0.00010 3.06855 D97 -2.65801 -0.00012 0.00009 0.00008 0.00017 -2.65784 D98 0.98410 -0.00010 -0.00127 -0.00081 -0.00209 0.98201 D99 1.50295 -0.00011 0.00003 0.00039 0.00043 1.50337 D100 -1.13813 -0.00009 -0.00134 -0.00049 -0.00183 -1.13996 D101 -0.55847 -0.00005 -0.00027 0.00018 -0.00009 -0.55856 D102 3.08363 -0.00003 -0.00163 -0.00071 -0.00235 3.08129 D103 0.91381 -0.00002 -0.00005 -0.00006 -0.00011 0.91370 D104 3.05898 0.00001 0.00004 -0.00005 -0.00001 3.05897 D105 -1.16851 0.00001 -0.00001 -0.00002 -0.00003 -1.16854 D106 3.01470 -0.00002 -0.00002 -0.00010 -0.00012 3.01459 D107 -1.12331 0.00001 0.00007 -0.00009 -0.00002 -1.12333 D108 0.93238 0.00001 0.00002 -0.00006 -0.00004 0.93234 D109 -1.14772 -0.00002 0.00003 -0.00016 -0.00014 -1.14786 D110 0.99746 0.00000 0.00012 -0.00016 -0.00004 0.99741 D111 3.05314 0.00000 0.00007 -0.00013 -0.00006 3.05308 D112 3.02589 0.00001 -0.00020 0.00011 -0.00009 3.02579 D113 0.90485 0.00001 -0.00014 0.00000 -0.00014 0.90472 D114 -1.17732 0.00001 -0.00023 0.00004 -0.00019 -1.17751 D115 -0.66063 0.00000 -0.00015 0.00024 0.00009 -0.66054 D116 -2.76826 0.00001 -0.00017 0.00032 0.00015 -2.76811 D117 1.34187 0.00001 -0.00034 0.00037 0.00003 1.34190 D118 1.38015 -0.00001 -0.00027 0.00024 -0.00002 1.38012 D119 -0.72748 0.00000 -0.00029 0.00033 0.00004 -0.72744 D120 -2.90053 0.00000 -0.00046 0.00038 -0.00008 -2.90061 D121 -2.76530 -0.00001 -0.00029 0.00019 -0.00010 -2.76539 D122 1.41026 -0.00000 -0.00031 0.00027 -0.00003 1.41023 D123 -0.76279 -0.00001 -0.00047 0.00032 -0.00015 -0.76295 D124 -1.17341 0.00000 -0.00151 -0.00081 -0.00232 -1.17574 D125 -3.09988 -0.00002 -0.00151 -0.00090 -0.00241 -3.10229 D126 1.03835 -0.00001 -0.00160 -0.00078 -0.00238 1.03597 D127 -0.87735 0.00000 0.00171 0.00041 0.00212 -0.87523 D128 -3.00892 -0.00001 0.00158 0.00043 0.00201 -3.00691 D129 1.25129 -0.00001 0.00155 0.00039 0.00193 1.25322 D130 2.73033 0.00001 0.00009 -0.00014 -0.00005 2.73029 D131 0.58129 -0.00002 0.00007 -0.00013 -0.00006 0.58123 D132 -1.49113 0.00001 0.00016 -0.00008 0.00008 -1.49105 D133 -1.45050 0.00001 0.00021 -0.00019 0.00002 -1.45048 D134 2.68364 -0.00002 0.00019 -0.00018 0.00000 2.68364 D135 0.61122 0.00001 0.00028 -0.00014 0.00015 0.61137 D136 0.74165 0.00000 0.00021 -0.00026 -0.00005 0.74160 D137 -1.40740 -0.00002 0.00019 -0.00026 -0.00006 -1.40746 D138 2.80337 0.00000 0.00029 -0.00021 0.00008 2.80345 D139 -2.69270 0.00000 0.00106 0.00052 0.00158 -2.69112 D140 1.61498 0.00000 0.00103 0.00056 0.00159 1.61656 D141 -0.55376 0.00001 0.00115 0.00055 0.00170 -0.55205 D142 2.32875 0.00001 0.00057 0.00058 0.00115 2.32990 D143 -0.96596 0.00001 0.00031 0.00032 0.00063 -0.96533 D144 -1.83322 0.00001 0.00059 0.00057 0.00116 -1.83206 D145 1.15525 0.00001 0.00033 0.00031 0.00064 1.15589 D146 0.24784 0.00001 0.00049 0.00058 0.00108 0.24891 D147 -3.04688 0.00000 0.00023 0.00032 0.00056 -3.04632 D148 -0.25194 0.00000 0.00002 -0.00008 -0.00006 -0.25200 D149 -2.47213 -0.00001 -0.00014 -0.00002 -0.00017 -2.47230 D150 1.78531 -0.00001 -0.00005 -0.00012 -0.00017 1.78513 D151 -1.13798 -0.00006 0.00045 -0.00047 -0.00001 -1.13800 D152 3.08683 0.00027 0.00043 -0.00054 -0.00010 3.08672 D153 1.01008 0.00002 0.00061 -0.00056 0.00006 1.01014 D154 3.07756 -0.00015 -0.00054 -0.00061 -0.00114 3.07642 D155 -1.13773 -0.00018 -0.00038 -0.00062 -0.00100 -1.13873 D156 0.93747 0.00000 -0.00041 -0.00057 -0.00098 0.93649 D157 -2.86596 -0.00002 -0.00054 -0.00059 -0.00114 -2.86710 D158 -0.22117 -0.00005 0.00073 0.00024 0.00098 -0.22019 D159 0.27253 -0.00005 -0.00051 -0.00063 -0.00115 0.27138 D160 2.91732 -0.00009 0.00076 0.00021 0.00097 2.91829 D161 -0.41171 0.00004 0.00125 0.00093 0.00218 -0.40954 D162 -2.69926 0.00003 0.00126 0.00076 0.00202 -2.69724 D163 1.79535 -0.00001 0.00115 0.00085 0.00200 1.79735 D164 1.08811 -0.00001 -0.00310 0.00037 -0.00273 1.08538 D165 -1.14945 -0.00022 -0.00295 0.00036 -0.00259 -1.15205 D166 -2.93384 0.00017 -0.00315 0.00014 -0.00301 -2.93685 D167 -3.04664 -0.00005 -0.00126 -0.00016 -0.00142 -3.04806 D168 0.96015 -0.00001 -0.00120 -0.00037 -0.00156 0.95859 D169 -1.17011 0.00003 -0.00116 -0.00016 -0.00132 -1.17142 D170 1.40520 0.00006 0.00127 0.00030 0.00157 1.40677 D171 -0.86353 -0.00005 0.00175 0.00018 0.00194 -0.86160 D172 -3.08352 0.00011 0.00147 0.00038 0.00185 -3.08168 D173 -1.51195 0.00019 0.00148 0.00176 0.00324 -1.50871 D174 0.75339 0.00012 0.00136 0.00178 0.00314 0.75653 D175 2.96453 0.00011 0.00136 0.00165 0.00300 2.96753 D176 2.48341 -0.00010 -0.00109 -0.00158 -0.00266 2.48075 D177 -1.56005 0.00003 -0.00144 -0.00160 -0.00304 -1.56310 D178 0.60005 -0.00013 -0.00105 -0.00171 -0.00276 0.59729 Item Value Threshold Converged? Maximum Force 0.000547 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.013018 0.010000 NO RMS Displacement 0.003108 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516859 3.743568 -0.308167 2 6 0 -7.631559 2.153752 0.594153 3 6 0 -7.180266 0.897034 0.787714 4 6 0 7.072400 -1.983944 0.054735 5 6 0 -2.313912 -1.406215 0.051129 6 6 0 -6.980508 3.019067 -0.377192 7 6 0 -5.410489 1.102747 -0.851102 8 6 0 6.331725 -0.744842 -0.419898 9 6 0 -3.527647 -1.945326 0.796718 10 6 0 4.538352 1.482009 0.175234 11 6 0 6.902201 0.562420 0.146958 12 6 0 -4.390080 -2.940740 -0.012585 13 6 0 5.998179 1.747642 -0.221079 14 6 0 -5.405664 -2.002387 -0.672334 15 6 0 -5.640542 -0.992510 0.473810 16 6 0 4.116768 0.132262 -0.416260 17 6 0 2.503859 2.863602 0.420852 18 7 0 -5.898786 2.383333 -1.025209 19 7 0 3.667760 2.571631 -0.254440 20 7 0 -6.125253 0.338326 0.086567 21 8 0 6.383863 -3.114611 -0.471224 22 8 0 8.208058 0.744945 -0.369319 23 8 0 -5.110867 -3.812648 0.844082 24 8 0 6.543937 2.881334 0.435819 25 8 0 -6.582629 -2.668367 -1.075416 26 8 0 0.452077 0.418874 1.962535 27 8 0 2.800995 -2.772335 0.311240 28 8 0 -7.277592 4.169176 -0.652061 29 8 0 -4.455622 0.679906 -1.485009 30 8 0 2.290030 2.424059 1.551788 31 8 0 -0.104530 0.893834 -0.557902 32 8 0 2.185890 -1.674148 -1.992428 33 8 0 4.986409 -0.884655 0.037443 34 8 0 -4.415651 -0.873003 1.169819 35 8 0 -1.494238 -0.714556 1.023018 36 8 0 2.841323 -0.198226 0.060059 37 8 0 0.727124 -1.461422 0.216611 38 15 0 -0.111112 -0.067210 0.566988 39 15 0 2.152325 -1.565782 -0.522078 40 1 0 0.724849 3.089146 -0.693170 41 1 0 1.067817 4.440561 0.403368 42 1 0 1.963621 4.301475 -1.136902 43 1 0 -8.467728 2.547129 1.156327 44 1 0 -7.633770 0.232919 1.515114 45 1 0 7.079241 -1.997744 1.155455 46 1 0 8.109618 -1.927544 -0.300293 47 1 0 -1.734249 -2.233778 -0.374344 48 1 0 -2.610934 -0.707543 -0.734468 49 1 0 6.351458 -0.713416 -1.520163 50 1 0 -3.176576 -2.418288 1.722081 51 1 0 4.449911 1.414161 1.261887 52 1 0 6.917225 0.488973 1.246550 53 1 0 -3.807131 -3.502969 -0.755221 54 1 0 6.056611 1.878509 -1.317385 55 1 0 -4.916468 -1.497124 -1.507579 56 1 0 -6.416280 -1.408608 1.126954 57 1 0 4.112463 0.157205 -1.518200 58 1 0 -5.391882 2.941453 -1.703700 59 1 0 3.677489 2.800858 -1.242278 60 1 0 6.874429 -3.909920 -0.215125 61 1 0 8.496675 1.626501 -0.078916 62 1 0 -4.471943 -4.387130 1.293611 63 1 0 5.922836 3.619082 0.320400 64 1 0 -6.968809 -2.164243 -1.806567 65 1 0 1.084602 1.178983 1.868431 66 1 0 3.756029 -2.840862 0.103507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1730820 0.0348921 0.0304687 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5423.9064676828 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) SCF Done: E(RB+HF-LYP) = -2789.98372272 A.U. after 8 cycles Convg = 0.4543D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000552243 RMS 0.000065380 Step number 42 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.89D+00 RLast= 1.65D-02 DXMaxT set to 5.90D-01 Eigenvalues --- 0.00206 0.00273 0.00306 0.00328 0.00404 Eigenvalues --- 0.00434 0.00457 0.00548 0.00596 0.00762 Eigenvalues --- 0.00991 0.01246 0.01318 0.01386 0.01527 Eigenvalues --- 0.01655 0.01761 0.02035 0.02069 0.02484 Eigenvalues --- 0.02628 0.02642 0.02670 0.02710 0.02779 Eigenvalues --- 0.02794 0.02824 0.02867 0.03013 0.03133 Eigenvalues --- 0.03305 0.03361 0.03684 0.03783 0.03913 Eigenvalues --- 0.04225 0.04247 0.04274 0.04539 0.04698 Eigenvalues --- 0.04910 0.04998 0.05176 0.05196 0.05240 Eigenvalues --- 0.05319 0.05536 0.05587 0.05634 0.05684 Eigenvalues --- 0.05711 0.05763 0.05959 0.05991 0.06031 Eigenvalues --- 0.06074 0.06218 0.06760 0.07133 0.07216 Eigenvalues --- 0.07596 0.07640 0.08060 0.08100 0.08523 Eigenvalues --- 0.08913 0.09421 0.09760 0.10978 0.11339 Eigenvalues --- 0.11528 0.11872 0.12892 0.13204 0.13536 Eigenvalues --- 0.13652 0.13843 0.14321 0.14867 0.15152 Eigenvalues --- 0.15566 0.15752 0.15981 0.15985 0.15996 Eigenvalues --- 0.16000 0.16009 0.16022 0.16034 0.16085 Eigenvalues --- 0.16158 0.16196 0.16243 0.16463 0.16521 Eigenvalues --- 0.17298 0.17495 0.17910 0.18452 0.18939 Eigenvalues --- 0.19362 0.19506 0.20417 0.20458 0.20803 Eigenvalues --- 0.21351 0.21730 0.22191 0.22371 0.22397 Eigenvalues --- 0.22765 0.23121 0.23578 0.24311 0.24473 Eigenvalues --- 0.24643 0.24905 0.25002 0.25386 0.25502 Eigenvalues --- 0.25627 0.26273 0.26814 0.27233 0.27415 Eigenvalues --- 0.27585 0.28521 0.28785 0.29777 0.32990 Eigenvalues --- 0.33657 0.33854 0.34045 0.34049 0.34137 Eigenvalues --- 0.34193 0.34212 0.34235 0.34268 0.34292 Eigenvalues --- 0.34360 0.34538 0.34598 0.34660 0.34727 Eigenvalues --- 0.35549 0.37049 0.38227 0.38814 0.39059 Eigenvalues --- 0.39463 0.39532 0.41520 0.41591 0.41670 Eigenvalues --- 0.41891 0.42478 0.42979 0.44837 0.48406 Eigenvalues --- 0.48893 0.49342 0.50816 0.51113 0.51306 Eigenvalues --- 0.51402 0.51439 0.51509 0.53139 0.54625 Eigenvalues --- 0.55763 0.56490 0.59437 0.60780 0.61195 Eigenvalues --- 0.62644 0.64135 0.65324 0.73900 0.77391 Eigenvalues --- 0.78648 0.86068 0.92788 0.93057 0.93744 Eigenvalues --- 0.94605 0.96025 0.97242 0.99458 0.99893 Eigenvalues --- 1.01590 4.387601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.389 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.42315 -0.98958 -0.76721 0.22919 0.13848 DIIS coeff's: 0.01246 -0.11867 0.08374 -0.01273 0.03163 DIIS coeff's: -0.04731 -0.01312 -0.00643 0.01837 0.03273 DIIS coeff's: -0.01485 -0.00104 -0.03649 0.03449 -0.02786 DIIS coeff's: 0.03931 -0.01565 0.00739 Cosine: 0.535 > 0.500 Length: 1.880 GDIIS step was calculated using 23 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00655223 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85341 -0.00002 -0.00018 0.00005 -0.00013 2.85328 R2 2.07335 0.00001 -0.00009 0.00003 -0.00006 2.07329 R3 2.06467 -0.00001 0.00006 -0.00003 0.00003 2.06470 R4 2.06807 -0.00000 -0.00004 -0.00000 -0.00004 2.06803 R5 2.54971 0.00001 -0.00001 0.00000 -0.00001 2.54970 R6 2.74898 -0.00001 -0.00006 -0.00000 -0.00006 2.74892 R7 2.04402 -0.00000 -0.00013 0.00004 -0.00008 2.04394 R8 2.61631 0.00000 -0.00004 0.00004 -0.00000 2.61631 R9 2.04913 0.00000 -0.00011 0.00003 -0.00008 2.04905 R10 2.87167 -0.00003 0.00012 -0.00019 -0.00006 2.87161 R11 2.69187 0.00002 -0.00011 0.00005 -0.00006 2.69181 R12 2.08026 -0.00000 0.00006 -0.00003 0.00003 2.08029 R13 2.07444 -0.00001 -0.00007 0.00001 -0.00006 2.07438 R14 2.87816 0.00001 0.00002 0.00001 0.00003 2.87819 R15 2.73510 0.00001 0.00015 0.00006 0.00021 2.73531 R16 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R17 2.06450 -0.00001 -0.00003 0.00002 -0.00001 2.06449 R18 2.66860 -0.00002 -0.00019 0.00003 -0.00016 2.66844 R19 2.30404 0.00003 0.00003 -0.00001 0.00002 2.30406 R20 2.61073 -0.00003 -0.00004 -0.00005 -0.00009 2.61064 R21 2.65535 0.00004 0.00019 -0.00003 0.00015 2.65551 R22 2.30856 0.00000 -0.00008 0.00005 -0.00003 2.30853 R23 2.90041 0.00004 0.00002 -0.00004 -0.00002 2.90039 R24 2.69813 0.00003 -0.00021 0.00017 -0.00004 2.69809 R25 2.08038 0.00001 0.00008 -0.00004 0.00003 2.08041 R26 2.92121 -0.00002 -0.00025 0.00004 -0.00021 2.92100 R27 2.72385 0.00002 0.00006 0.00000 0.00007 2.72392 R28 2.07289 -0.00000 -0.00005 0.00000 -0.00005 2.07284 R29 2.90226 -0.00001 0.00017 0.00005 0.00022 2.90249 R30 2.89654 -0.00016 -0.00010 0.00009 -0.00000 2.89653 R31 2.75785 0.00002 -0.00022 0.00008 -0.00014 2.75771 R32 2.06425 0.00000 0.00000 0.00001 0.00002 2.06427 R33 2.90149 0.00004 -0.00004 0.00008 0.00003 2.90152 R34 2.67590 0.00002 0.00003 0.00003 0.00006 2.67596 R35 2.08275 -0.00000 0.00002 -0.00002 -0.00001 2.08274 R36 2.89516 0.00002 -0.00009 0.00016 0.00007 2.89524 R37 2.68157 0.00003 0.00032 -0.00003 0.00028 2.68185 R38 2.07650 -0.00000 -0.00003 -0.00001 -0.00004 2.07646 R39 2.68223 0.00000 0.00010 -0.00007 0.00003 2.68226 R40 2.08935 -0.00001 -0.00002 -0.00000 -0.00003 2.08932 R41 2.92063 0.00000 0.00015 -0.00003 0.00012 2.92075 R42 2.66662 0.00002 -0.00011 0.00010 -0.00001 2.66662 R43 2.06339 -0.00000 0.00001 -0.00004 -0.00003 2.06335 R44 2.77476 -0.00004 -0.00044 0.00003 -0.00041 2.77436 R45 2.67185 0.00002 0.00033 -0.00006 0.00027 2.67212 R46 2.07139 -0.00000 -0.00002 -0.00001 -0.00003 2.07136 R47 2.66996 -0.00002 -0.00018 -0.00003 -0.00021 2.66976 R48 2.64755 -0.00019 0.00026 -0.00011 0.00015 2.64770 R49 2.08291 0.00002 0.00006 -0.00002 0.00004 2.08295 R50 2.60202 -0.00001 -0.00008 -0.00011 -0.00020 2.60182 R51 2.32823 0.00006 -0.00013 0.00009 -0.00004 2.32819 R52 1.91675 0.00000 -0.00010 0.00003 -0.00007 1.91668 R53 1.91643 -0.00000 -0.00019 0.00004 -0.00015 1.91628 R54 1.83095 -0.00001 0.00001 -0.00004 -0.00002 1.83092 R55 1.83680 -0.00000 0.00002 -0.00001 0.00001 1.83681 R56 1.83248 0.00000 -0.00000 0.00000 -0.00000 1.83248 R57 1.83543 -0.00001 -0.00004 -0.00002 -0.00006 1.83537 R58 1.83007 0.00000 -0.00003 0.00000 -0.00003 1.83004 R59 2.98852 0.00022 0.00040 0.00007 0.00047 2.98900 R60 1.87713 0.00008 -0.00034 0.00018 -0.00017 1.87696 R61 3.03003 0.00014 0.00031 0.00010 0.00041 3.03044 R62 1.85149 0.00001 0.00001 0.00000 0.00001 1.85150 R63 2.79592 0.00001 -0.00013 0.00004 -0.00008 2.79583 R64 2.78682 -0.00000 0.00005 -0.00001 0.00003 2.78685 R65 3.01176 0.00006 -0.00025 0.00005 -0.00020 3.01156 R66 3.09581 -0.00008 -0.00011 0.00006 -0.00005 3.09576 R67 3.14469 0.00009 -0.00053 0.00006 -0.00048 3.14422 R68 3.03991 -0.00001 -0.00083 0.00004 -0.00079 3.03912 A1 1.86886 0.00000 -0.00008 0.00012 0.00004 1.86890 A2 1.90286 0.00000 -0.00020 0.00007 -0.00013 1.90273 A3 1.97780 -0.00000 0.00029 -0.00015 0.00014 1.97795 A4 1.88846 -0.00001 0.00000 -0.00016 -0.00016 1.88830 A5 1.91032 0.00000 -0.00008 0.00006 -0.00002 1.91030 A6 1.91318 0.00001 0.00005 0.00005 0.00011 1.91329 A7 2.09456 -0.00000 -0.00000 -0.00002 -0.00002 2.09454 A8 2.12087 -0.00000 0.00002 -0.00001 0.00002 2.12089 A9 2.06768 0.00001 -0.00002 0.00003 0.00001 2.06769 A10 2.16289 0.00000 0.00002 0.00001 0.00003 2.16292 A11 2.12562 -0.00001 -0.00010 0.00002 -0.00008 2.12555 A12 1.99464 0.00000 0.00008 -0.00003 0.00005 1.99468 A13 1.87161 -0.00004 -0.00011 -0.00016 -0.00027 1.87135 A14 1.90240 0.00001 0.00006 -0.00005 0.00001 1.90241 A15 1.89402 0.00001 0.00011 -0.00001 0.00010 1.89412 A16 1.94147 0.00001 -0.00000 0.00000 -0.00000 1.94147 A17 1.95851 0.00001 -0.00006 0.00018 0.00012 1.95863 A18 1.89458 -0.00000 0.00000 0.00003 0.00004 1.89462 A19 1.86685 -0.00000 -0.00006 0.00000 -0.00005 1.86679 A20 1.92213 0.00000 0.00035 -0.00005 0.00030 1.92243 A21 1.94092 -0.00000 -0.00004 0.00002 -0.00002 1.94090 A22 1.89853 -0.00000 -0.00022 -0.00003 -0.00025 1.89828 A23 1.90839 0.00000 0.00005 0.00005 0.00010 1.90849 A24 1.92563 -0.00000 -0.00009 0.00001 -0.00008 1.92554 A25 1.96216 0.00001 0.00006 -0.00000 0.00006 1.96221 A26 2.21754 -0.00000 -0.00005 0.00001 -0.00004 2.21751 A27 2.10348 -0.00000 -0.00002 -0.00000 -0.00002 2.10346 A28 1.99168 0.00000 0.00005 0.00000 0.00005 1.99174 A29 2.13141 0.00001 -0.00005 0.00005 0.00000 2.13141 A30 2.15984 -0.00001 0.00000 -0.00006 -0.00006 2.15978 A31 1.98012 0.00005 0.00016 0.00017 0.00033 1.98044 A32 1.85393 -0.00001 0.00004 -0.00008 -0.00004 1.85388 A33 1.90360 -0.00003 0.00000 -0.00019 -0.00018 1.90342 A34 1.89159 -0.00004 0.00006 -0.00010 -0.00004 1.89155 A35 1.91574 0.00000 -0.00019 0.00005 -0.00013 1.91561 A36 1.91752 0.00003 -0.00007 0.00015 0.00007 1.91759 A37 2.00010 -0.00000 0.00018 -0.00003 0.00015 2.00025 A38 1.93300 0.00000 -0.00004 -0.00002 -0.00006 1.93294 A39 1.88656 -0.00000 -0.00004 -0.00000 -0.00004 1.88652 A40 1.84508 -0.00000 -0.00008 0.00005 -0.00002 1.84506 A41 1.92045 0.00001 0.00006 -0.00003 0.00002 1.92047 A42 1.87505 0.00000 -0.00011 0.00004 -0.00007 1.87498 A43 1.89037 -0.00000 -0.00033 -0.00004 -0.00036 1.89001 A44 1.94112 0.00012 -0.00018 0.00021 0.00003 1.94115 A45 1.92240 0.00002 -0.00031 0.00009 -0.00022 1.92217 A46 1.96035 -0.00012 -0.00002 -0.00005 -0.00007 1.96029 A47 1.88275 -0.00001 0.00065 -0.00017 0.00049 1.88324 A48 1.86603 -0.00001 0.00020 -0.00004 0.00015 1.86618 A49 1.92848 -0.00001 -0.00001 -0.00006 -0.00006 1.92841 A50 1.89431 0.00001 -0.00014 0.00013 -0.00002 1.89430 A51 1.89313 0.00001 0.00011 0.00002 0.00013 1.89326 A52 1.93487 -0.00001 0.00005 -0.00013 -0.00008 1.93479 A53 1.87404 0.00001 0.00004 0.00000 0.00005 1.87408 A54 1.93882 -0.00000 -0.00004 0.00003 -0.00001 1.93881 A55 1.77306 0.00001 0.00018 0.00008 0.00026 1.77332 A56 1.94227 -0.00000 -0.00021 0.00004 -0.00017 1.94209 A57 1.96852 0.00000 0.00030 -0.00012 0.00017 1.96869 A58 1.87506 -0.00001 -0.00009 0.00008 -0.00000 1.87506 A59 1.95413 -0.00000 0.00004 -0.00010 -0.00006 1.95407 A60 1.94238 0.00000 -0.00020 0.00004 -0.00016 1.94222 A61 1.94366 -0.00000 0.00006 -0.00000 0.00005 1.94372 A62 1.96514 0.00000 0.00018 -0.00011 0.00007 1.96521 A63 1.90348 0.00000 -0.00021 0.00019 -0.00002 1.90346 A64 1.85379 0.00004 0.00012 -0.00015 -0.00003 1.85376 A65 1.87332 -0.00003 -0.00000 -0.00001 -0.00002 1.87330 A66 1.92201 -0.00000 -0.00014 0.00008 -0.00007 1.92195 A67 1.75341 0.00000 -0.00005 0.00011 0.00007 1.75348 A68 1.96800 -0.00000 0.00010 -0.00001 0.00009 1.96809 A69 1.89214 0.00000 0.00008 -0.00001 0.00007 1.89220 A70 1.97519 -0.00000 -0.00007 -0.00014 -0.00021 1.97498 A71 1.91028 0.00000 -0.00007 0.00010 0.00003 1.91031 A72 1.95365 -0.00000 -0.00000 -0.00003 -0.00003 1.95362 A73 2.03400 0.00001 0.00022 0.00003 0.00024 2.03424 A74 1.86359 -0.00001 -0.00010 0.00008 -0.00002 1.86357 A75 1.87695 -0.00000 -0.00008 -0.00008 -0.00016 1.87679 A76 1.91686 0.00001 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-0.00150 -1.14023 D156 0.93649 0.00003 -0.00134 -0.00020 -0.00154 0.93495 D157 -2.86710 -0.00000 -0.00173 -0.00049 -0.00222 -2.86932 D158 -0.22019 -0.00005 0.00112 0.00040 0.00152 -0.21867 D159 0.27138 -0.00004 -0.00140 -0.00053 -0.00194 0.26945 D160 2.91829 -0.00008 0.00145 0.00035 0.00180 2.92009 D161 -0.40954 0.00002 0.00324 0.00067 0.00391 -0.40563 D162 -2.69724 0.00002 0.00315 0.00072 0.00386 -2.69337 D163 1.79735 -0.00002 0.00290 0.00092 0.00382 1.80117 D164 1.08538 -0.00001 -0.00346 0.00000 -0.00346 1.08192 D165 -1.15205 -0.00022 -0.00330 0.00014 -0.00315 -1.15520 D166 -2.93685 0.00021 -0.00392 0.00014 -0.00378 -2.94063 D167 -3.04806 -0.00003 -0.00211 -0.00010 -0.00221 -3.05027 D168 0.95859 0.00001 -0.00227 -0.00001 -0.00228 0.95631 D169 -1.17142 0.00003 -0.00182 -0.00015 -0.00197 -1.17339 D170 1.40677 0.00010 0.00169 0.00044 0.00213 1.40890 D171 -0.86160 -0.00005 0.00201 0.00049 0.00249 -0.85911 D172 -3.08168 0.00013 0.00200 0.00074 0.00274 -3.07893 D173 -1.50871 0.00018 0.00556 0.00165 0.00721 -1.50150 D174 0.75653 0.00011 0.00535 0.00183 0.00718 0.76371 D175 2.96753 0.00011 0.00499 0.00195 0.00694 2.97447 D176 2.48075 -0.00011 -0.00422 -0.00206 -0.00627 2.47447 D177 -1.56310 0.00006 -0.00456 -0.00181 -0.00637 -1.56946 D178 0.59729 -0.00012 -0.00420 -0.00206 -0.00626 0.59102 Item Value Threshold Converged? Maximum Force 0.000552 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.029115 0.010000 NO RMS Displacement 0.006534 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508779 3.740467 -0.308280 2 6 0 -7.620468 2.163184 0.596634 3 6 0 -7.173425 0.904821 0.789338 4 6 0 7.075047 -1.977897 0.056421 5 6 0 -2.315215 -1.412944 0.050703 6 6 0 -6.967738 3.026253 -0.375532 7 6 0 -5.404912 1.104746 -0.851526 8 6 0 6.331738 -0.740317 -0.417962 9 6 0 -3.530589 -1.949044 0.795826 10 6 0 4.533562 1.482953 0.176334 11 6 0 6.899522 0.568358 0.148306 12 6 0 -4.395778 -2.941543 -0.013905 13 6 0 5.992923 1.751488 -0.220196 14 6 0 -5.409061 -2.000309 -0.673182 15 6 0 -5.640906 -0.989896 0.473192 16 6 0 4.115350 0.131914 -0.414598 17 6 0 2.496197 2.860902 0.420515 18 7 0 -5.888714 2.387134 -1.024527 19 7 0 3.660584 2.570195 -0.254273 20 7 0 -6.121467 0.342391 0.086581 21 8 0 6.388738 -3.109675 -0.469976 22 8 0 8.204906 0.753485 -0.368330 23 8 0 -5.118772 -3.812008 0.842617 24 8 0 6.536409 2.886651 0.436081 25 8 0 -6.588084 -2.662886 -1.075841 26 8 0 0.454482 0.407563 1.962156 27 8 0 2.802875 -2.775621 0.310726 28 8 0 -7.261493 4.177271 -0.650228 29 8 0 -4.452261 0.678733 -1.486612 30 8 0 2.282385 2.420754 1.551194 31 8 0 -0.108500 0.888624 -0.555852 32 8 0 2.192190 -1.677268 -1.994147 33 8 0 4.986897 -0.882878 0.039860 34 8 0 -4.415576 -0.874341 1.169382 35 8 0 -1.492931 -0.725479 1.023530 36 8 0 2.840186 -0.201417 0.060730 37 8 0 0.727052 -1.467623 0.210091 38 15 0 -0.111552 -0.075441 0.566406 39 15 0 2.154418 -1.569527 -0.523836 40 1 0 0.716152 3.085999 -0.691847 41 1 0 1.060604 4.438078 0.403220 42 1 0 1.954738 4.297566 -1.137966 43 1 0 -8.454479 2.559414 1.159924 44 1 0 -7.628359 0.242280 1.517216 45 1 0 7.081737 -1.992020 1.157154 46 1 0 8.112163 -1.919261 -0.298446 47 1 0 -1.738166 -2.241632 -0.376137 48 1 0 -2.610095 -0.712164 -0.733814 49 1 0 6.351108 -0.709051 -1.518255 50 1 0 -3.180968 -2.423373 1.721007 51 1 0 4.445489 1.415826 1.263071 52 1 0 6.914935 0.495485 1.247926 53 1 0 -3.814594 -3.505126 -0.756865 54 1 0 6.051011 1.881983 -1.316552 55 1 0 -4.918868 -1.496273 -1.508561 56 1 0 -6.417768 -1.403992 1.126247 57 1 0 4.111763 0.156657 -1.516565 58 1 0 -5.380635 2.943601 -1.703445 59 1 0 3.672111 2.800853 -1.241678 60 1 0 6.883704 -3.903845 -0.218907 61 1 0 8.492134 1.635313 -0.077360 62 1 0 -4.481414 -4.390333 1.289433 63 1 0 5.914419 3.623418 0.319466 64 1 0 -6.971825 -2.159006 -1.808424 65 1 0 1.083172 1.170776 1.868394 66 1 0 3.757927 -2.844578 0.103178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1729173 0.0349238 0.0304877 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5424.3124941437 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2789.98372592 A.U. after 9 cycles Convg = 0.4921D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000412987 RMS 0.000055077 Step number 43 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 2.82D-02 DXMaxT set to 5.90D-01 Eigenvalues --- 0.00196 0.00270 0.00308 0.00321 0.00358 Eigenvalues --- 0.00433 0.00461 0.00546 0.00598 0.00733 Eigenvalues --- 0.00983 0.01144 0.01312 0.01386 0.01524 Eigenvalues --- 0.01656 0.01700 0.02031 0.02064 0.02471 Eigenvalues --- 0.02626 0.02636 0.02671 0.02733 0.02783 Eigenvalues --- 0.02793 0.02822 0.02859 0.02994 0.03121 Eigenvalues --- 0.03211 0.03361 0.03677 0.03766 0.03899 Eigenvalues --- 0.04184 0.04245 0.04274 0.04525 0.04659 Eigenvalues --- 0.04859 0.04974 0.05173 0.05188 0.05263 Eigenvalues --- 0.05345 0.05538 0.05592 0.05644 0.05681 Eigenvalues --- 0.05710 0.05772 0.05967 0.05996 0.06030 Eigenvalues --- 0.06077 0.06223 0.06758 0.07133 0.07219 Eigenvalues --- 0.07595 0.07635 0.08068 0.08091 0.08528 Eigenvalues --- 0.08907 0.09412 0.09762 0.10998 0.11270 Eigenvalues --- 0.11537 0.11942 0.12894 0.13230 0.13536 Eigenvalues --- 0.13659 0.13836 0.14330 0.14843 0.15185 Eigenvalues --- 0.15575 0.15751 0.15965 0.15988 0.15996 Eigenvalues --- 0.16000 0.16019 0.16021 0.16030 0.16096 Eigenvalues --- 0.16165 0.16198 0.16259 0.16481 0.16511 Eigenvalues --- 0.17280 0.17482 0.17931 0.18484 0.18959 Eigenvalues --- 0.19315 0.19498 0.20403 0.20468 0.20723 Eigenvalues --- 0.21340 0.21709 0.22190 0.22369 0.22426 Eigenvalues --- 0.22701 0.23119 0.23583 0.24344 0.24485 Eigenvalues --- 0.24633 0.24936 0.25015 0.25388 0.25466 Eigenvalues --- 0.25620 0.26305 0.26756 0.27231 0.27404 Eigenvalues --- 0.27582 0.28416 0.28765 0.29973 0.33045 Eigenvalues --- 0.33656 0.33835 0.34043 0.34047 0.34137 Eigenvalues --- 0.34187 0.34213 0.34235 0.34270 0.34296 Eigenvalues --- 0.34353 0.34539 0.34601 0.34659 0.34726 Eigenvalues --- 0.35577 0.37021 0.38131 0.38838 0.39159 Eigenvalues --- 0.39407 0.39597 0.41435 0.41596 0.41766 Eigenvalues --- 0.41868 0.42473 0.42890 0.44998 0.48407 Eigenvalues --- 0.48906 0.49346 0.50817 0.51113 0.51297 Eigenvalues --- 0.51407 0.51441 0.51509 0.53073 0.54503 Eigenvalues --- 0.55607 0.56486 0.59484 0.60780 0.61196 Eigenvalues --- 0.62815 0.64009 0.65306 0.72567 0.77618 Eigenvalues --- 0.78761 0.90828 0.93032 0.93735 0.94170 Eigenvalues --- 0.94602 0.96531 0.97484 0.99512 0.99908 Eigenvalues --- 1.03673 4.117381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.411 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.74392 -0.95347 -0.26658 0.41838 0.09501 DIIS coeff's: 0.08137 -0.14233 -0.06228 0.11097 0.01461 DIIS coeff's: -0.02715 -0.03679 0.00305 -0.01047 0.01820 DIIS coeff's: 0.01504 0.01130 -0.00355 -0.02353 0.00799 DIIS coeff's: -0.00817 0.02165 -0.01097 0.00142 0.00239 Cosine: 0.724 > 0.500 Length: 1.784 GDIIS step was calculated using 25 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00335338 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85328 0.00001 -0.00010 0.00005 -0.00005 2.85323 R2 2.07329 0.00001 0.00005 -0.00004 0.00001 2.07329 R3 2.06470 -0.00001 -0.00002 -0.00001 -0.00003 2.06467 R4 2.06803 0.00001 0.00001 0.00001 0.00001 2.06805 R5 2.54970 0.00001 0.00001 0.00001 0.00002 2.54972 R6 2.74892 0.00000 -0.00006 0.00003 -0.00004 2.74888 R7 2.04394 0.00003 -0.00003 0.00004 0.00001 2.04395 R8 2.61631 0.00001 -0.00002 0.00003 0.00002 2.61632 R9 2.04905 0.00003 -0.00002 0.00003 0.00001 2.04907 R10 2.87161 -0.00001 -0.00000 0.00002 0.00002 2.87163 R11 2.69181 0.00004 0.00012 0.00001 0.00013 2.69194 R12 2.08029 -0.00000 0.00001 -0.00001 -0.00000 2.08029 R13 2.07438 0.00000 -0.00004 0.00001 -0.00003 2.07435 R14 2.87819 -0.00000 0.00005 -0.00004 0.00001 2.87820 R15 2.73531 -0.00003 0.00006 -0.00002 0.00004 2.73535 R16 2.07173 0.00000 0.00000 0.00000 0.00001 2.07174 R17 2.06449 0.00000 -0.00000 0.00001 0.00001 2.06450 R18 2.66844 0.00003 -0.00009 0.00006 -0.00003 2.66841 R19 2.30406 0.00003 0.00004 -0.00001 0.00003 2.30410 R20 2.61064 -0.00000 -0.00012 0.00003 -0.00009 2.61055 R21 2.65551 0.00000 0.00004 -0.00001 0.00002 2.65553 R22 2.30853 0.00004 0.00004 -0.00001 0.00004 2.30857 R23 2.90039 0.00003 -0.00010 0.00001 -0.00009 2.90030 R24 2.69809 0.00003 0.00006 0.00001 0.00007 2.69817 R25 2.08041 -0.00000 0.00002 -0.00002 -0.00000 2.08041 R26 2.92100 0.00000 -0.00016 0.00010 -0.00006 2.92094 R27 2.72392 -0.00001 0.00007 -0.00005 0.00002 2.72394 R28 2.07284 0.00001 -0.00003 0.00002 -0.00001 2.07283 R29 2.90249 -0.00003 -0.00004 -0.00000 -0.00004 2.90245 R30 2.89653 -0.00011 0.00006 -0.00001 0.00005 2.89658 R31 2.75771 0.00002 0.00001 -0.00001 0.00000 2.75771 R32 2.06427 -0.00001 0.00000 -0.00001 -0.00001 2.06426 R33 2.90152 0.00004 0.00021 0.00004 0.00025 2.90177 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2.80292 D139 -2.68839 -0.00000 0.00088 0.00020 0.00108 -2.68730 D140 1.61929 -0.00000 0.00090 0.00022 0.00112 1.62040 D141 -0.54919 -0.00000 0.00093 0.00016 0.00109 -0.54809 D142 2.33157 -0.00001 0.00065 -0.00004 0.00060 2.33217 D143 -0.96457 -0.00001 0.00030 -0.00004 0.00026 -0.96431 D144 -1.83030 -0.00001 0.00075 -0.00007 0.00068 -1.82961 D145 1.15675 -0.00000 0.00041 -0.00007 0.00034 1.15709 D146 0.25053 -0.00000 0.00066 -0.00004 0.00062 0.25115 D147 -3.04561 -0.00000 0.00032 -0.00004 0.00028 -3.04533 D148 -0.25163 -0.00001 0.00040 -0.00033 0.00007 -0.25156 D149 -2.47217 -0.00000 0.00027 -0.00029 -0.00002 -2.47220 D150 1.78521 -0.00000 0.00023 -0.00022 0.00001 1.78522 D151 -1.13863 -0.00005 -0.00083 -0.00005 -0.00088 -1.13950 D152 3.08556 0.00023 -0.00110 -0.00001 -0.00111 3.08445 D153 1.00911 0.00002 -0.00122 0.00003 -0.00119 1.00792 D154 3.07446 -0.00005 -0.00005 -0.00021 -0.00026 3.07420 D155 -1.14023 -0.00010 0.00002 -0.00027 -0.00025 -1.14048 D156 0.93495 0.00004 0.00003 -0.00024 -0.00021 0.93474 D157 -2.86932 0.00002 -0.00010 -0.00026 -0.00036 -2.86967 D158 -0.21867 -0.00003 0.00052 -0.00009 0.00043 -0.21825 D159 0.26945 -0.00001 -0.00018 -0.00012 -0.00030 0.26915 D160 2.92009 -0.00006 0.00044 0.00005 0.00048 2.92058 D161 -0.40563 0.00000 0.00148 0.00053 0.00201 -0.40362 D162 -2.69337 -0.00001 0.00147 0.00050 0.00197 -2.69140 D163 1.80117 -0.00003 0.00152 0.00055 0.00207 1.80324 D164 1.08192 0.00000 0.00285 -0.00009 0.00276 1.08469 D165 -1.15520 -0.00018 0.00298 -0.00006 0.00292 -1.15228 D166 -2.94063 0.00019 0.00277 -0.00003 0.00273 -2.93790 D167 -3.05027 0.00000 -0.00014 0.00009 -0.00004 -3.05031 D168 0.95631 0.00001 -0.00022 0.00003 -0.00019 0.95612 D169 -1.17339 0.00003 -0.00003 0.00020 0.00016 -1.17323 D170 1.40890 0.00011 0.00015 0.00038 0.00052 1.40942 D171 -0.85911 -0.00002 -0.00011 0.00054 0.00043 -0.85867 D172 -3.07893 0.00010 0.00034 0.00039 0.00073 -3.07820 D173 -1.50150 0.00014 0.00426 0.00131 0.00557 -1.49593 D174 0.76371 0.00010 0.00433 0.00139 0.00571 0.76942 D175 2.97447 0.00008 0.00412 0.00128 0.00539 2.97986 D176 2.47447 -0.00007 -0.00375 -0.00134 -0.00509 2.46938 D177 -1.56946 0.00007 -0.00340 -0.00140 -0.00480 -1.57426 D178 0.59102 -0.00008 -0.00387 -0.00119 -0.00505 0.58597 Item Value Threshold Converged? Maximum Force 0.000413 0.002500 YES RMS Force 0.000055 0.001667 YES Maximum Displacement 0.014221 0.010000 NO RMS Displacement 0.003341 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504608 3.738612 -0.308186 2 6 0 -7.614737 2.167943 0.597721 3 6 0 -7.169799 0.908805 0.790304 4 6 0 7.074952 -1.975871 0.058048 5 6 0 -2.315660 -1.416580 0.050749 6 6 0 -6.961140 3.029681 -0.375015 7 6 0 -5.402091 1.105370 -0.851818 8 6 0 6.331252 -0.738533 -0.416384 9 6 0 -3.531705 -1.950715 0.796196 10 6 0 4.531133 1.483586 0.177174 11 6 0 6.897841 0.570570 0.149968 12 6 0 -4.398475 -2.942105 -0.013139 13 6 0 5.990453 1.753221 -0.218677 14 6 0 -5.410603 -1.999568 -0.672397 15 6 0 -5.640662 -0.988486 0.473717 16 6 0 4.114459 0.132260 -0.414255 17 6 0 2.492392 2.859570 0.420686 18 7 0 -5.883714 2.388553 -1.024644 19 7 0 3.657212 2.569998 -0.253614 20 7 0 -6.119326 0.344386 0.086902 21 8 0 6.388745 -3.107886 -0.468166 22 8 0 8.203183 0.756740 -0.366414 23 8 0 -5.122538 -3.811380 0.843711 24 8 0 6.532972 2.888622 0.438065 25 8 0 -6.590793 -2.660571 -1.074419 26 8 0 0.457226 0.401190 1.960680 27 8 0 2.803744 -2.776433 0.308568 28 8 0 -7.253035 4.181194 -0.649698 29 8 0 -4.450570 0.677591 -1.487447 30 8 0 2.278492 2.418865 1.551194 31 8 0 -0.111294 0.887143 -0.555254 32 8 0 2.196366 -1.677654 -1.997263 33 8 0 4.986354 -0.881846 0.041160 34 8 0 -4.415026 -0.874595 1.169662 35 8 0 -1.491791 -0.730877 1.023507 36 8 0 2.839097 -0.202094 0.059380 37 8 0 0.726623 -1.470400 0.203880 38 15 0 -0.111565 -0.079189 0.565075 39 15 0 2.155660 -1.570719 -0.526975 40 1 0 0.713359 3.083501 -0.693503 41 1 0 1.054483 4.434588 0.403663 42 1 0 1.950838 4.297430 -1.136578 43 1 0 -8.447686 2.565699 1.161517 44 1 0 -7.625391 0.247199 1.518632 45 1 0 7.081833 -1.990066 1.158777 46 1 0 8.111988 -1.917149 -0.296984 47 1 0 -1.740136 -2.246182 -0.376383 48 1 0 -2.609572 -0.715159 -0.733564 49 1 0 6.350752 -0.707295 -1.516674 50 1 0 -3.182654 -2.425328 1.721442 51 1 0 4.442601 1.416149 1.263849 52 1 0 6.913109 0.497786 1.249581 53 1 0 -3.818293 -3.506652 -0.756146 54 1 0 6.048922 1.883951 -1.314971 55 1 0 -4.919997 -1.496560 -1.508132 56 1 0 -6.417987 -1.401261 1.127060 57 1 0 4.112267 0.157154 -1.516228 58 1 0 -5.375056 2.944053 -1.703932 59 1 0 3.669327 2.801285 -1.240866 60 1 0 6.885667 -3.901750 -0.220007 61 1 0 8.489974 1.638426 -0.074608 62 1 0 -4.485970 -4.391105 1.289834 63 1 0 5.911236 3.625429 0.320398 64 1 0 -6.973482 -2.156898 -1.807690 65 1 0 1.084049 1.166097 1.867334 66 1 0 3.759817 -2.842716 0.104859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1728445 0.0349429 0.0305005 647 basis functions, 1248 primitive gaussians, 647 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5424.6789829029 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) 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) SCF Done: E(RB+HF-LYP) = -2789.98372753 A.U. after 8 cycles Convg = 0.4450D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000266916 RMS 0.000033483 Step number 44 out of a maximum of 376 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.85D+00 RLast= 1.81D-02 DXMaxT set to 5.90D-01 Eigenvalues --- 0.00194 0.00265 0.00311 0.00313 0.00335 Eigenvalues --- 0.00434 0.00458 0.00545 0.00600 0.00706 Eigenvalues --- 0.00968 0.01104 0.01312 0.01391 0.01512 Eigenvalues --- 0.01609 0.01670 0.02031 0.02063 0.02431 Eigenvalues --- 0.02607 0.02632 0.02671 0.02707 0.02776 Eigenvalues --- 0.02793 0.02836 0.02838 0.02899 0.03060 Eigenvalues --- 0.03132 0.03361 0.03688 0.03793 0.03915 Eigenvalues --- 0.04160 0.04247 0.04267 0.04520 0.04669 Eigenvalues --- 0.04856 0.04974 0.05150 0.05191 0.05274 Eigenvalues --- 0.05341 0.05544 0.05594 0.05657 0.05681 Eigenvalues --- 0.05709 0.05771 0.05949 0.05987 0.06036 Eigenvalues --- 0.06091 0.06231 0.06760 0.07130 0.07221 Eigenvalues --- 0.07592 0.07633 0.08075 0.08088 0.08530 Eigenvalues --- 0.08905 0.09408 0.09769 0.11030 0.11250 Eigenvalues --- 0.11523 0.11938 0.12889 0.13234 0.13533 Eigenvalues --- 0.13657 0.13827 0.14348 0.14831 0.15206 Eigenvalues --- 0.15555 0.15746 0.15967 0.15990 0.15996 Eigenvalues --- 0.16000 0.16014 0.16020 0.16033 0.16097 Eigenvalues --- 0.16135 0.16222 0.16289 0.16456 0.16533 Eigenvalues --- 0.17241 0.17466 0.17937 0.18532 0.18962 Eigenvalues --- 0.19306 0.19541 0.20382 0.20458 0.20825 Eigenvalues --- 0.21351 0.21555 0.22230 0.22374 0.22446 Eigenvalues --- 0.22700 0.23039 0.23583 0.24353 0.24504 Eigenvalues --- 0.24614 0.24930 0.25017 0.25380 0.25478 Eigenvalues --- 0.25702 0.26288 0.26719 0.27234 0.27376 Eigenvalues --- 0.27573 0.28385 0.28764 0.30122 0.33054 Eigenvalues --- 0.33656 0.33829 0.34040 0.34049 0.34137 Eigenvalues --- 0.34192 0.34214 0.34236 0.34270 0.34297 Eigenvalues --- 0.34359 0.34538 0.34602 0.34659 0.34731 Eigenvalues --- 0.35544 0.37012 0.38134 0.38818 0.39205 Eigenvalues --- 0.39342 0.39618 0.41452 0.41605 0.41698 Eigenvalues --- 0.41863 0.42509 0.43058 0.45067 0.48408 Eigenvalues --- 0.48933 0.49320 0.50835 0.51115 0.51297 Eigenvalues --- 0.51404 0.51440 0.51510 0.53083 0.54311 Eigenvalues --- 0.55475 0.56488 0.59254 0.60777 0.61148 Eigenvalues --- 0.62415 0.63865 0.65332 0.69041 0.75449 Eigenvalues --- 0.78624 0.90719 0.92813 0.93684 0.94102 Eigenvalues --- 0.95527 0.95885 0.97577 0.99382 0.99935 Eigenvalues --- 1.01412 3.550361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.451 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.03052 -1.04376 -0.41510 0.29512 0.26395 DIIS coeff's: -0.06621 -0.14670 0.12544 -0.00897 -0.05265 DIIS coeff's: -0.00648 0.05490 -0.01253 -0.02621 0.02446 DIIS coeff's: -0.01308 0.00268 0.00803 -0.01336 -0.00156 DIIS coeff's: 0.01325 -0.01091 0.00246 -0.00154 -0.00073 DIIS coeff's: -0.00362 0.00602 -0.00342 Cosine: 0.676 > 0.500 Length: 1.622 GDIIS step was calculated using 28 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00226208 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85323 0.00001 0.00000 -0.00004 -0.00004 2.85319 R2 2.07329 0.00001 0.00003 0.00003 0.00006 2.07335 R3 2.06467 -0.00000 -0.00004 0.00001 -0.00003 2.06464 R4 2.06805 0.00001 0.00003 -0.00001 0.00002 2.06807 R5 2.54972 0.00001 0.00002 -0.00000 0.00001 2.54973 R6 2.74888 0.00001 -0.00002 0.00002 0.00000 2.74889 R7 2.04395 0.00003 0.00005 -0.00000 0.00005 2.04400 R8 2.61632 0.00001 0.00001 -0.00001 0.00000 2.61633 R9 2.04907 0.00003 0.00005 -0.00000 0.00005 2.04912 R10 2.87163 -0.00002 -0.00009 -0.00004 -0.00013 2.87150 R11 2.69194 -0.00000 0.00010 -0.00005 0.00005 2.69199 R12 2.08029 -0.00000 -0.00002 0.00002 0.00000 2.08029 R13 2.07435 0.00001 0.00000 0.00001 0.00001 2.07436 R14 2.87820 -0.00000 -0.00001 0.00002 0.00001 2.87820 R15 2.73535 -0.00004 -0.00003 -0.00006 -0.00009 2.73526 R16 2.07174 0.00000 0.00001 0.00001 0.00002 2.07175 R17 2.06450 0.00000 0.00001 0.00001 0.00002 2.06451 R18 2.66841 0.00004 0.00002 0.00003 0.00005 2.66846 R19 2.30410 0.00001 0.00003 -0.00001 0.00002 2.30411 R20 2.61055 0.00002 -0.00007 0.00005 -0.00002 2.61053 R21 2.65553 -0.00000 -0.00001 -0.00001 -0.00002 2.65551 R22 2.30857 0.00001 0.00006 -0.00003 0.00003 2.30860 R23 2.90030 0.00001 -0.00013 0.00005 -0.00008 2.90022 R24 2.69817 0.00004 0.00018 -0.00004 0.00014 2.69831 R25 2.08041 -0.00000 -0.00002 0.00001 -0.00002 2.08039 R26 2.92094 0.00002 -0.00000 0.00008 0.00008 2.92101 R27 2.72394 -0.00001 -0.00001 -0.00000 -0.00001 2.72393 R28 2.07283 0.00001 0.00001 0.00000 0.00002 2.07284 R29 2.90245 -0.00002 -0.00011 -0.00002 -0.00013 2.90231 R30 2.89658 -0.00004 0.00013 -0.00006 0.00008 2.89666 R31 2.75771 0.00001 0.00007 -0.00003 0.00004 2.75775 R32 2.06426 -0.00000 -0.00002 0.00001 -0.00001 2.06425 R33 2.90177 -0.00001 0.00017 -0.00007 0.00010 2.90187 R34 2.67597 0.00001 0.00003 -0.00001 0.00003 2.67599 R35 2.08271 0.00000 -0.00002 0.00001 -0.00001 2.08270 R36 2.89529 0.00000 0.00007 -0.00003 0.00004 2.89533 R37 2.68188 -0.00004 -0.00007 -0.00004 -0.00012 2.68176 R38 2.07645 0.00001 0.00001 0.00001 0.00002 2.07647 R39 2.68233 -0.00002 0.00000 0.00000 0.00001 2.68233 R40 2.08930 0.00000 -0.00001 0.00000 -0.00000 2.08930 R41 2.92071 -0.00002 -0.00009 -0.00001 -0.00010 2.92060 R42 2.66672 0.00001 0.00011 -0.00002 0.00009 2.66681 R43 2.06332 -0.00000 -0.00004 0.00002 -0.00002 2.06330 R44 2.77429 0.00004 0.00008 0.00002 0.00010 2.77439 R45 2.67214 -0.00002 -0.00004 -0.00004 -0.00008 2.67206 R46 2.07136 0.00001 0.00002 0.00000 0.00002 2.07139 R47 2.66981 0.00002 0.00005 -0.00000 0.00004 2.66986 R48 2.64742 -0.00007 -0.00032 0.00006 -0.00026 2.64716 R49 2.08296 -0.00000 -0.00001 0.00000 -0.00001 2.08295 R50 2.60161 -0.00000 -0.00026 0.00004 -0.00022 2.60138 R51 2.32829 0.00006 0.00018 -0.00002 0.00016 2.32845 R52 1.91669 0.00003 0.00005 -0.00000 0.00004 1.91674 R53 1.91629 0.00004 0.00005 0.00001 0.00006 1.91635 R54 1.83092 -0.00000 -0.00001 0.00001 0.00000 1.83092 R55 1.83680 -0.00000 -0.00001 0.00000 -0.00001 1.83679 R56 1.83247 -0.00000 -0.00000 -0.00000 -0.00000 1.83247 R57 1.83536 0.00001 -0.00001 0.00001 0.00001 1.83536 R58 1.83004 0.00000 0.00000 -0.00000 0.00000 1.83004 R59 2.98912 -0.00010 -0.00006 -0.00012 -0.00018 2.98894 R60 1.87712 0.00011 0.00029 0.00003 0.00032 1.87744 R61 3.03058 -0.00006 0.00005 -0.00006 -0.00000 3.03057 R62 1.85151 -0.00001 -0.00007 0.00001 -0.00006 1.85145 R63 2.79586 0.00004 0.00007 -0.00000 0.00006 2.79592 R64 2.78684 -0.00000 -0.00002 0.00000 -0.00001 2.78683 R65 3.01166 0.00013 0.00015 0.00010 0.00024 3.01190 R66 3.09594 -0.00001 0.00011 0.00001 0.00012 3.09606 R67 3.14427 0.00017 0.00018 0.00007 0.00025 3.14453 R68 3.03909 0.00021 0.00015 0.00008 0.00023 3.03931 A1 1.86891 -0.00002 0.00001 -0.00016 -0.00016 1.86876 A2 1.90273 0.00001 0.00006 -0.00005 0.00001 1.90274 A3 1.97789 0.00000 -0.00012 0.00007 -0.00005 1.97785 A4 1.88816 0.00000 -0.00012 0.00004 -0.00008 1.88808 A5 1.91041 0.00001 0.00013 0.00010 0.00022 1.91064 A6 1.91336 -0.00000 0.00004 -0.00000 0.00004 1.91339 A7 2.09453 0.00000 0.00000 0.00000 0.00001 2.09453 A8 2.12085 -0.00000 -0.00004 0.00001 -0.00003 2.12082 A9 2.06773 0.00000 0.00004 -0.00001 0.00003 2.06776 A10 2.16293 0.00000 -0.00001 -0.00001 -0.00001 2.16292 A11 2.12554 0.00001 0.00006 -0.00002 0.00004 2.12558 A12 1.99468 -0.00001 -0.00005 0.00002 -0.00003 1.99466 A13 1.87128 -0.00001 0.00001 -0.00005 -0.00004 1.87124 A14 1.90258 -0.00001 0.00008 -0.00006 0.00002 1.90261 A15 1.89423 -0.00000 -0.00000 -0.00006 -0.00006 1.89417 A16 1.94134 0.00001 -0.00012 0.00012 0.00000 1.94135 A17 1.95857 0.00001 0.00004 0.00002 0.00006 1.95863 A18 1.89461 0.00000 -0.00000 0.00002 0.00001 1.89462 A19 1.86675 0.00001 -0.00002 0.00009 0.00007 1.86682 A20 1.92245 -0.00000 -0.00012 0.00012 -0.00001 1.92244 A21 1.94093 -0.00001 0.00005 -0.00011 -0.00006 1.94087 A22 1.89812 -0.00000 -0.00007 -0.00007 -0.00014 1.89798 A23 1.90863 -0.00000 0.00011 0.00001 0.00012 1.90875 A24 1.92556 0.00000 0.00005 -0.00004 0.00001 1.92558 A25 1.96222 -0.00001 -0.00001 -0.00001 -0.00002 1.96221 A26 2.21751 0.00001 0.00001 0.00001 0.00002 2.21753 A27 2.10346 0.00000 0.00000 -0.00001 -0.00000 2.10345 A28 1.99176 -0.00001 0.00001 -0.00003 -0.00002 1.99174 A29 2.13142 0.00001 -0.00003 0.00005 0.00002 2.13145 A30 2.15974 0.00000 0.00002 -0.00002 -0.00001 2.15973 A31 1.98083 -0.00003 0.00019 -0.00018 0.00001 1.98084 A32 1.85377 0.00003 0.00002 0.00005 0.00007 1.85384 A33 1.90336 0.00000 -0.00011 0.00007 -0.00004 1.90332 A34 1.89135 -0.00001 -0.00016 0.00006 -0.00011 1.89124 A35 1.91566 0.00002 0.00012 0.00001 0.00013 1.91579 A36 1.91751 -0.00000 -0.00006 -0.00001 -0.00006 1.91744 A37 2.00026 -0.00000 -0.00001 -0.00002 -0.00004 2.00022 A38 1.93292 -0.00001 -0.00000 -0.00001 -0.00002 1.93290 A39 1.88653 0.00001 -0.00000 0.00002 0.00002 1.88655 A40 1.84508 0.00000 -0.00000 0.00006 0.00006 1.84514 A41 1.92047 -0.00001 -0.00000 -0.00009 -0.00009 1.92038 A42 1.87495 0.00001 0.00003 0.00005 0.00008 1.87503 A43 1.88979 0.00001 -0.00009 0.00005 -0.00004 1.88975 A44 1.94144 0.00004 0.00022 -0.00004 0.00018 1.94163 A45 1.92222 0.00001 0.00017 -0.00002 0.00015 1.92237 A46 1.96019 -0.00005 -0.00003 -0.00000 -0.00003 1.96017 A47 1.88324 -0.00001 -0.00018 -0.00001 -0.00019 1.88305 A48 1.86616 -0.00000 -0.00009 0.00001 -0.00008 1.86608 A49 1.92858 -0.00001 0.00008 0.00003 0.00011 1.92868 A50 1.89429 0.00001 0.00008 -0.00005 0.00004 1.89433 A51 1.89332 -0.00000 0.00004 -0.00004 -0.00000 1.89331 A52 1.93469 -0.00000 -0.00010 0.00003 -0.00007 1.93462 A53 1.87400 0.00000 -0.00008 -0.00002 -0.00010 1.87389 A54 1.93879 0.00000 -0.00001 0.00005 0.00003 1.93882 A55 1.77335 -0.00001 -0.00003 0.00002 -0.00000 1.77335 A56 1.94210 0.00001 0.00004 0.00003 0.00007 1.94216 A57 1.96872 -0.00000 -0.00005 -0.00005 -0.00009 1.96862 A58 1.87503 0.00000 -0.00001 0.00000 -0.00001 1.87502 A59 1.95402 0.00001 0.00002 -0.00004 -0.00002 1.95401 A60 1.94223 -0.00000 0.00002 0.00003 0.00005 1.94228 A61 1.94375 0.00001 0.00008 0.00002 0.00010 1.94385 A62 1.96528 0.00001 0.00005 0.00005 0.00011 1.96539 A63 1.90346 -0.00001 0.00010 -0.00009 0.00001 1.90347 A64 1.85369 -0.00002 -0.00023 -0.00004 -0.00027 1.85342 A65 1.87326 -0.00001 -0.00006 0.00002 -0.00004 1.87322 A66 1.92196 0.00001 0.00005 0.00004 0.00008 1.92204 A67 1.75350 0.00000 -0.00001 0.00005 0.00004 1.75355 A68 1.96807 -0.00000 -0.00003 0.00004 0.00001 1.96808 A69 1.89224 0.00000 0.00007 -0.00006 0.00001 1.89224 A70 1.97490 0.00001 -0.00003 0.00000 -0.00003 1.97487 A71 1.91039 -0.00001 0.00007 -0.00007 -0.00000 1.91039 A72 1.95359 0.00000 -0.00005 0.00003 -0.00002 1.95357 A73 2.03429 -0.00001 0.00009 -0.00016 -0.00007 2.03422 A74 1.86360 0.00001 0.00006 -0.00004 0.00003 1.86363 A75 1.87676 0.00000 -0.00007 0.00009 0.00002 1.87678 A76 1.91682 -0.00001 0.00002 -0.00009 -0.00007 1.91675 A77 1.84183 0.00000 -0.00009 0.00008 -0.00001 1.84182 A78 1.93013 0.00001 -0.00002 0.00013 0.00011 1.93024 A79 1.91843 -0.00001 -0.00018 0.00003 -0.00015 1.91828 A80 1.90437 -0.00017 -0.00006 0.00002 -0.00003 1.90434 A81 1.94591 0.00003 0.00000 0.00005 0.00005 1.94596 A82 1.85618 0.00010 0.00012 -0.00014 -0.00001 1.85616 A83 1.91740 0.00000 0.00006 -0.00009 -0.00004 1.91736 A84 1.91939 0.00005 0.00006 0.00012 0.00018 1.91956 A85 2.02589 -0.00001 0.00003 -0.00000 0.00002 2.02591 A86 2.13840 -0.00000 0.00006 -0.00006 0.00000 2.13840 A87 2.11889 0.00001 -0.00009 0.00006 -0.00003 2.11886 A88 2.25261 0.00000 0.00002 -0.00000 0.00002 2.25263 A89 2.02873 -0.00000 -0.00004 0.00001 -0.00003 2.02870 A90 2.00168 -0.00000 0.00002 -0.00001 0.00001 2.00169 A91 2.11611 -0.00001 0.00010 0.00002 0.00010 2.11622 A92 2.03761 0.00002 0.00013 -0.00010 0.00001 2.03761 A93 2.02526 -0.00002 -0.00003 -0.00003 -0.00009 2.02517 A94 2.10120 0.00001 -0.00001 0.00004 0.00003 2.10123 A95 2.07561 -0.00001 -0.00004 0.00003 -0.00001 2.07560 A96 2.09584 -0.00001 0.00004 -0.00006 -0.00002 2.09582 A97 1.88540 -0.00002 -0.00014 -0.00000 -0.00014 1.88527 A98 1.85643 0.00001 0.00006 -0.00004 0.00002 1.85645 A99 1.88497 0.00001 0.00010 -0.00007 0.00003 1.88500 A100 1.88189 -0.00002 0.00002 -0.00004 -0.00002 1.88188 A101 1.87820 0.00000 -0.00007 0.00004 -0.00003 1.87817 A102 1.95828 0.00002 0.00018 0.00002 0.00020 1.95848 A103 1.91439 -0.00000 -0.00002 0.00000 -0.00001 1.91438 A104 1.98882 -0.00001 -0.00022 -0.00004 -0.00026 1.98856 A105 1.92145 -0.00000 -0.00003 0.00002 -0.00000 1.92145 A106 2.08671 -0.00001 -0.00008 -0.00004 -0.00012 2.08660 A107 2.04670 0.00027 -0.00030 -0.00008 -0.00038 2.04632 A108 2.21235 -0.00009 0.00066 -0.00003 0.00062 2.21297 A109 2.05973 -0.00001 0.00012 0.00003 0.00015 2.05988 A110 1.75363 0.00002 0.00010 -0.00004 0.00007 1.75369 A111 1.83829 0.00002 0.00030 0.00012 0.00042 1.83871 A112 2.07723 -0.00000 -0.00013 0.00001 -0.00012 2.07711 A113 1.96237 -0.00001 -0.00013 -0.00011 -0.00024 1.96213 A114 1.72826 -0.00001 -0.00026 0.00000 -0.00026 1.72800 A115 2.04178 -0.00002 0.00016 -0.00011 0.00005 2.04183 A116 1.84733 0.00005 0.00002 -0.00004 -0.00002 1.84731 A117 1.74083 0.00008 0.00003 0.00018 0.00022 1.74105 A118 1.98874 0.00004 -0.00016 -0.00006 -0.00022 1.98852 A119 2.07388 0.00002 -0.00005 -0.00005 -0.00011 2.07377 A120 1.72736 -0.00019 -0.00000 0.00015 0.00014 1.72750 D1 1.78615 -0.00002 -0.00173 -0.00044 -0.00217 1.78398 D2 -1.35263 -0.00000 -0.00149 -0.00039 -0.00189 -1.35452 D3 -2.45810 -0.00002 -0.00184 -0.00050 -0.00234 -2.46044 D4 0.68630 -0.00000 -0.00160 -0.00046 -0.00206 0.68424 D5 -0.32216 -0.00002 -0.00182 -0.00049 -0.00232 -0.32448 D6 2.82224 -0.00000 -0.00158 -0.00045 -0.00203 2.82021 D7 -0.02643 0.00000 -0.00006 0.00010 0.00005 -0.02639 D8 3.12460 -0.00000 -0.00010 0.00010 0.00001 3.12461 D9 3.12818 0.00000 -0.00004 0.00010 0.00006 3.12824 D10 -0.00397 0.00000 -0.00008 0.00010 0.00002 -0.00395 D11 0.00047 0.00001 0.00029 -0.00003 0.00026 0.00073 D12 -3.13985 0.00000 0.00008 0.00029 0.00037 -3.13948 D13 3.12944 0.00000 0.00028 -0.00003 0.00025 3.12969 D14 -0.01089 0.00000 0.00007 0.00029 0.00036 -0.01053 D15 0.05294 -0.00000 -0.00018 -0.00002 -0.00020 0.05274 D16 3.03915 -0.00000 -0.00023 0.00002 -0.00021 3.03894 D17 -3.09746 -0.00000 -0.00014 -0.00002 -0.00016 -3.09762 D18 -0.11125 0.00000 -0.00019 0.00002 -0.00017 -0.11142 D19 3.07339 -0.00001 -0.00018 -0.00016 -0.00034 3.07304 D20 0.99715 0.00001 -0.00010 -0.00016 -0.00026 0.99689 D21 -1.06841 -0.00000 0.00002 -0.00022 -0.00020 -1.06862 D22 0.97004 -0.00001 -0.00009 -0.00025 -0.00034 0.96970 D23 -1.10620 0.00001 -0.00000 -0.00025 -0.00025 -1.10646 D24 3.11142 -0.00000 0.00011 -0.00031 -0.00020 3.11122 D25 -1.09054 -0.00001 -0.00013 -0.00020 -0.00033 -1.09087 D26 3.11641 0.00001 -0.00005 -0.00020 -0.00025 3.11616 D27 1.05085 -0.00000 0.00007 -0.00026 -0.00019 1.05066 D28 3.07931 0.00001 -0.00211 0.00020 -0.00191 3.07740 D29 -1.12532 0.00000 -0.00207 0.00017 -0.00190 -1.12722 D30 1.00103 0.00001 -0.00214 0.00029 -0.00184 0.99919 D31 -2.94823 0.00000 0.00026 0.00068 0.00094 -2.94729 D32 1.24970 0.00000 0.00027 0.00063 0.00090 1.25060 D33 -0.79984 -0.00000 0.00024 0.00056 0.00080 -0.79903 D34 -0.88826 0.00000 0.00009 0.00072 0.00081 -0.88745 D35 -2.97351 0.00001 0.00011 0.00066 0.00077 -2.97274 D36 1.26014 -0.00000 0.00008 0.00060 0.00068 1.26081 D37 1.25209 -0.00000 0.00011 0.00067 0.00078 1.25287 D38 -0.83317 0.00000 0.00012 0.00062 0.00074 -0.83243 D39 -2.88270 -0.00001 0.00009 0.00055 0.00065 -2.88206 D40 3.11730 0.00001 0.00209 0.00062 0.00271 3.12002 D41 1.04149 0.00000 0.00228 0.00047 0.00276 1.04425 D42 -1.06229 0.00000 0.00220 0.00055 0.00275 -1.05953 D43 -0.00140 -0.00001 -0.00036 -0.00013 -0.00049 -0.00189 D44 -3.12251 -0.00000 -0.00007 0.00010 0.00004 -3.12247 D45 3.13902 -0.00001 -0.00017 -0.00042 -0.00059 3.13843 D46 0.01791 -0.00000 0.00012 -0.00019 -0.00007 0.01785 D47 0.02533 0.00001 0.00015 0.00020 0.00035 0.02568 D48 -3.13649 -0.00000 -0.00014 -0.00003 -0.00016 -3.13665 D49 -3.13993 0.00000 0.00019 0.00004 0.00023 -3.13970 D50 -0.01856 -0.00001 -0.00010 -0.00018 -0.00029 -0.01885 D51 -0.04875 -0.00000 0.00013 -0.00012 0.00002 -0.04874 D52 -3.03316 -0.00000 0.00019 -0.00017 0.00002 -3.03314 D53 3.11694 0.00000 0.00010 0.00004 0.00014 3.11708 D54 0.13253 0.00000 0.00016 -0.00001 0.00015 0.13268 D55 -3.01059 -0.00000 -0.00002 0.00009 0.00007 -3.01052 D56 1.14778 -0.00000 0.00000 0.00006 0.00007 1.14784 D57 -0.96064 -0.00001 -0.00005 0.00006 0.00001 -0.96063 D58 -0.95605 0.00000 0.00001 0.00008 0.00009 -0.95596 D59 -3.08086 0.00000 0.00003 0.00005 0.00008 -3.08078 D60 1.09391 -0.00000 -0.00002 0.00005 0.00002 1.09393 D61 1.13801 0.00000 -0.00009 0.00012 0.00002 1.13803 D62 -0.98681 0.00000 -0.00007 0.00009 0.00002 -0.98679 D63 -3.09522 -0.00000 -0.00012 0.00008 -0.00004 -3.09526 D64 -3.04905 -0.00001 0.00061 -0.00021 0.00040 -3.04865 D65 1.10004 0.00002 0.00047 -0.00006 0.00041 1.10045 D66 -0.99286 0.00000 0.00046 -0.00011 0.00035 -0.99250 D67 -1.59026 0.00000 0.00007 -0.00045 -0.00037 -1.59063 D68 2.70171 0.00000 0.00009 -0.00047 -0.00039 2.70133 D69 0.50460 0.00000 0.00006 -0.00050 -0.00044 0.50416 D70 0.54344 -0.00000 0.00006 -0.00043 -0.00037 0.54307 D71 -1.44778 -0.00000 0.00007 -0.00046 -0.00039 -1.44817 D72 2.63830 -0.00001 0.00004 -0.00048 -0.00044 2.63786 D73 2.56290 0.00000 0.00009 -0.00038 -0.00029 2.56260 D74 0.57168 0.00000 0.00010 -0.00041 -0.00031 0.57137 D75 -1.62543 -0.00000 0.00007 -0.00044 -0.00036 -1.62579 D76 1.99029 0.00000 -0.00015 0.00055 0.00040 1.99069 D77 -0.18597 0.00000 -0.00012 0.00054 0.00042 -0.18555 D78 -2.23627 0.00001 -0.00014 0.00060 0.00046 -2.23581 D79 -0.91389 0.00000 0.00013 0.00011 0.00024 -0.91366 D80 -2.99399 0.00001 0.00033 0.00010 0.00044 -2.99355 D81 1.15027 -0.00001 0.00017 0.00008 0.00026 1.15053 D82 -3.07579 0.00003 0.00008 0.00010 0.00018 -3.07561 D83 1.12731 0.00003 0.00028 0.00009 0.00038 1.12768 D84 -1.01162 0.00002 0.00012 0.00007 0.00019 -1.01142 D85 1.14152 -0.00000 -0.00005 0.00011 0.00007 1.14159 D86 -0.93857 0.00000 0.00016 0.00011 0.00027 -0.93830 D87 -3.07749 -0.00001 -0.00001 0.00009 0.00008 -3.07741 D88 0.99766 0.00001 0.00033 -0.00003 0.00030 0.99796 D89 3.02681 0.00003 0.00035 -0.00016 0.00018 3.02699 D90 -1.13291 -0.00001 0.00038 0.00003 0.00042 -1.13249 D91 -3.13493 0.00004 0.00053 -0.00004 0.00049 -3.13444 D92 -1.10578 0.00005 0.00054 -0.00017 0.00037 -1.10541 D93 1.01768 0.00002 0.00058 0.00002 0.00060 1.01829 D94 -1.08253 -0.00000 0.00028 -0.00003 0.00025 -1.08228 D95 0.94662 0.00001 0.00030 -0.00016 0.00013 0.94675 D96 3.07009 -0.00002 0.00034 0.00003 0.00037 3.07045 D97 -2.65747 -0.00004 0.00014 0.00019 0.00033 -2.65714 D98 0.97757 -0.00000 -0.00014 0.00044 0.00030 0.97788 D99 1.50438 -0.00005 0.00012 0.00014 0.00027 1.50465 D100 -1.14376 -0.00001 -0.00016 0.00040 0.00024 -1.14352 D101 -0.55814 -0.00001 0.00041 0.00015 0.00057 -0.55757 D102 3.07690 0.00003 0.00014 0.00041 0.00054 3.07744 D103 0.91343 -0.00001 -0.00020 -0.00016 -0.00036 0.91307 D104 3.05885 -0.00000 -0.00024 -0.00010 -0.00034 3.05851 D105 -1.16881 -0.00000 -0.00034 -0.00007 -0.00040 -1.16921 D106 3.01423 -0.00001 -0.00011 -0.00017 -0.00029 3.01394 D107 -1.12353 0.00000 -0.00015 -0.00012 -0.00027 -1.12380 D108 0.93199 0.00000 -0.00025 -0.00008 -0.00033 0.93166 D109 -1.14838 -0.00001 -0.00024 -0.00011 -0.00036 -1.14874 D110 0.99704 0.00000 -0.00028 -0.00006 -0.00034 0.99670 D111 3.05257 0.00000 -0.00038 -0.00002 -0.00040 3.05217 D112 3.02801 -0.00000 0.00033 0.00013 0.00047 3.02848 D113 0.90694 0.00000 0.00025 0.00011 0.00035 0.90729 D114 -1.17510 0.00000 0.00042 0.00008 0.00051 -1.17459 D115 -0.66003 0.00000 0.00002 0.00017 0.00018 -0.65984 D116 -2.76734 -0.00000 0.00007 0.00012 0.00019 -2.76715 D117 1.34262 -0.00000 0.00011 0.00009 0.00020 1.34282 D118 1.38057 0.00001 0.00005 0.00021 0.00025 1.38083 D119 -0.72674 -0.00000 0.00010 0.00016 0.00026 -0.72648 D120 -2.89996 -0.00000 0.00014 0.00013 0.00027 -2.89969 D121 -2.76523 0.00001 0.00008 0.00023 0.00030 -2.76492 D122 1.41065 0.00000 0.00014 0.00017 0.00031 1.41096 D123 -0.76258 0.00000 0.00017 0.00015 0.00032 -0.76226 D124 -1.17988 0.00001 0.00029 0.00060 0.00089 -1.17899 D125 -3.10668 0.00002 0.00032 0.00055 0.00087 -3.10581 D126 1.03183 0.00001 0.00028 0.00058 0.00086 1.03269 D127 -0.87780 0.00000 -0.00018 -0.00054 -0.00072 -0.87852 D128 -3.00960 -0.00001 -0.00016 -0.00057 -0.00073 -3.01033 D129 1.25070 0.00000 0.00002 -0.00060 -0.00058 1.25012 D130 2.72973 0.00000 0.00006 -0.00009 -0.00002 2.72971 D131 0.58053 0.00001 -0.00007 0.00016 0.00009 0.58062 D132 -1.49138 -0.00000 -0.00004 -0.00002 -0.00007 -1.49144 D133 -1.45104 0.00000 0.00001 -0.00001 0.00000 -1.45103 D134 2.68295 0.00001 -0.00012 0.00024 0.00012 2.68307 D135 0.61104 -0.00000 -0.00010 0.00006 -0.00004 0.61100 D136 0.74085 0.00000 -0.00003 -0.00002 -0.00005 0.74079 D137 -1.40836 0.00001 -0.00016 0.00023 0.00007 -1.40829 D138 2.80292 -0.00000 -0.00014 0.00004 -0.00009 2.80283 D139 -2.68730 -0.00000 0.00052 -0.00005 0.00047 -2.68684 D140 1.62040 -0.00000 0.00057 -0.00014 0.00043 1.62083 D141 -0.54809 -0.00000 0.00054 -0.00007 0.00047 -0.54762 D142 2.33217 -0.00001 0.00014 -0.00020 -0.00006 2.33211 D143 -0.96431 -0.00001 0.00009 -0.00015 -0.00006 -0.96438 D144 -1.82961 -0.00001 0.00030 -0.00043 -0.00013 -1.82974 D145 1.15709 -0.00001 0.00025 -0.00038 -0.00013 1.15696 D146 0.25115 -0.00001 0.00024 -0.00028 -0.00004 0.25111 D147 -3.04533 -0.00000 0.00019 -0.00023 -0.00004 -3.04538 D148 -0.25156 -0.00001 0.00011 -0.00043 -0.00032 -0.25189 D149 -2.47220 0.00000 -0.00005 -0.00016 -0.00021 -2.47241 D150 1.78522 0.00000 0.00005 -0.00027 -0.00022 1.78500 D151 -1.13950 -0.00002 -0.00066 0.00003 -0.00062 -1.14012 D152 3.08445 0.00013 -0.00056 0.00007 -0.00050 3.08395 D153 1.00792 0.00001 -0.00074 0.00006 -0.00068 1.00724 D154 3.07420 -0.00004 -0.00056 -0.00008 -0.00064 3.07355 D155 -1.14048 -0.00009 -0.00073 -0.00010 -0.00084 -1.14132 D156 0.93474 0.00000 -0.00056 -0.00023 -0.00080 0.93394 D157 -2.86967 0.00001 -0.00002 -0.00004 -0.00006 -2.86973 D158 -0.21825 -0.00002 0.00030 -0.00031 -0.00001 -0.21826 D159 0.26915 -0.00000 -0.00026 -0.00008 -0.00034 0.26881 D160 2.92058 -0.00003 0.00006 -0.00035 -0.00029 2.92028 D161 -0.40362 -0.00001 0.00009 0.00057 0.00066 -0.40296 D162 -2.69140 -0.00001 0.00010 0.00056 0.00066 -2.69074 D163 1.80324 -0.00001 0.00027 0.00054 0.00081 1.80405 D164 1.08469 -0.00001 0.00088 -0.00031 0.00057 1.08526 D165 -1.15228 -0.00010 0.00096 -0.00010 0.00085 -1.15143 D166 -2.93790 0.00006 0.00094 -0.00031 0.00064 -2.93727 D167 -3.05031 0.00001 -0.00002 0.00034 0.00032 -3.04999 D168 0.95612 0.00002 -0.00018 0.00032 0.00014 0.95626 D169 -1.17323 0.00003 0.00025 0.00045 0.00071 -1.17252 D170 1.40942 0.00004 0.00083 0.00023 0.00106 1.41048 D171 -0.85867 -0.00001 0.00071 0.00046 0.00117 -0.85750 D172 -3.07820 0.00007 0.00087 0.00046 0.00133 -3.07687 D173 -1.49593 0.00006 0.00392 0.00093 0.00484 -1.49108 D174 0.76942 0.00006 0.00421 0.00098 0.00519 0.77461 D175 2.97986 0.00005 0.00382 0.00094 0.00476 2.98462 D176 2.46938 -0.00003 -0.00311 -0.00090 -0.00401 2.46537 D177 -1.57426 0.00002 -0.00290 -0.00093 -0.00383 -1.57810 D178 0.58597 -0.00006 -0.00314 -0.00093 -0.00407 0.58190 Item Value Threshold Converged? Maximum Force 0.000267 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.008790 0.010000 YES RMS Displacement 0.002252 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,17) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,40) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,41) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,42) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4546 -DE/DX = 0.0 ! ! R7 R(2,43) 1.0816 -DE/DX = 0.0 ! ! R8 R(3,20) 1.3845 -DE/DX = 0.0 ! ! R9 R(3,44) 1.0843 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5196 -DE/DX = 0.0 ! ! R11 R(4,21) 1.4245 -DE/DX = 0.0 ! ! R12 R(4,45) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,46) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,9) 1.5231 -DE/DX = 0.0 ! ! R15 R(5,35) 1.4475 -DE/DX = 0.0 ! ! R16 R(5,47) 1.0963 -DE/DX = 0.0 ! ! R17 R(5,48) 1.0925 -DE/DX = 0.0 ! ! R18 R(6,18) 1.4121 -DE/DX = 0.0 ! ! R19 R(6,28) 1.2193 -DE/DX = 0.0 ! ! R20 R(7,18) 1.3814 -DE/DX = 0.0 ! ! R21 R(7,20) 1.4052 -DE/DX = 0.0 ! ! R22 R(7,29) 1.2216 -DE/DX = 0.0 ! ! R23 R(8,11) 1.5348 -DE/DX = 0.0 ! ! R24 R(8,33) 1.4278 -DE/DX = 0.0 ! ! R25 R(8,49) 1.1009 -DE/DX = 0.0 ! ! R26 R(9,12) 1.5457 -DE/DX = 0.0 ! ! R27 R(9,34) 1.4414 -DE/DX = 0.0 ! ! R28 R(9,50) 1.0969 -DE/DX = 0.0 ! ! R29 R(10,13) 1.5359 -DE/DX = 0.0 ! ! R30 R(10,16) 1.5328 -DE/DX = 0.0 ! ! R31 R(10,19) 1.4593 -DE/DX = 0.0 ! ! R32 R(10,51) 1.0924 -DE/DX = 0.0 ! ! R33 R(11,13) 1.5356 -DE/DX = 0.0 ! ! R34 R(11,22) 1.4161 -DE/DX = 0.0 ! ! R35 R(11,52) 1.1021 -DE/DX = 0.0 ! ! R36 R(12,14) 1.5321 -DE/DX = 0.0 ! ! R37 R(12,23) 1.4192 -DE/DX = 0.0 ! ! R38 R(12,53) 1.0988 -DE/DX = 0.0 ! ! R39 R(13,24) 1.4194 -DE/DX = 0.0 ! ! R40 R(13,54) 1.1056 -DE/DX = 0.0 ! ! R41 R(14,15) 1.5456 -DE/DX = 0.0 ! ! R42 R(14,25) 1.4112 -DE/DX = 0.0 ! ! R43 R(14,55) 1.0919 -DE/DX = 0.0 ! ! R44 R(15,20) 1.4681 -DE/DX = 0.0 ! ! R45 R(15,34) 1.414 -DE/DX = 0.0 ! ! R46 R(15,56) 1.0961 -DE/DX = 0.0 ! ! R47 R(16,33) 1.4128 -DE/DX = 0.0 ! ! R48 R(16,36) 1.401 -DE/DX = -0.0001 ! ! R49 R(16,57) 1.1023 -DE/DX = 0.0 ! ! R50 R(17,19) 1.3767 -DE/DX = 0.0 ! ! R51 R(17,30) 1.2321 -DE/DX = 0.0001 ! ! R52 R(18,58) 1.0143 -DE/DX = 0.0 ! ! R53 R(19,59) 1.0141 -DE/DX = 0.0 ! ! R54 R(21,60) 0.9689 -DE/DX = 0.0 ! ! R55 R(22,61) 0.972 -DE/DX = 0.0 ! ! R56 R(23,62) 0.9697 -DE/DX = 0.0 ! ! R57 R(24,63) 0.9712 -DE/DX = 0.0 ! ! R58 R(25,64) 0.9684 -DE/DX = 0.0 ! ! R59 R(26,38) 1.5818 -DE/DX = -0.0001 ! ! R60 R(26,65) 0.9933 -DE/DX = 0.0001 ! ! R61 R(27,39) 1.6037 -DE/DX = -0.0001 ! ! R62 R(27,66) 0.9798 -DE/DX = 0.0 ! ! R63 R(31,38) 1.4795 -DE/DX = 0.0 ! ! R64 R(32,39) 1.4747 -DE/DX = 0.0 ! ! R65 R(35,38) 1.5937 -DE/DX = 0.0001 ! ! R66 R(36,39) 1.6383 -DE/DX = 0.0 ! ! R67 R(37,38) 1.6639 -DE/DX = 0.0002 ! ! R68 R(37,39) 1.6082 -DE/DX = 0.0002 ! ! A1 A(17,1,40) 107.0809 -DE/DX = 0.0 ! ! A2 A(17,1,41) 109.0184 -DE/DX = 0.0 ! ! A3 A(17,1,42) 113.3249 -DE/DX = 0.0 ! ! A4 A(40,1,41) 108.1834 -DE/DX = 0.0 ! ! A5 A(40,1,42) 109.4586 -DE/DX = 0.0 ! ! A6 A(41,1,42) 109.6272 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.0076 -DE/DX = 0.0 ! ! A8 A(3,2,43) 121.5159 -DE/DX = 0.0 ! ! A9 A(6,2,43) 118.4724 -DE/DX = 0.0 ! ! A10 A(2,3,20) 123.9267 -DE/DX = 0.0 ! ! A11 A(2,3,44) 121.7843 -DE/DX = 0.0 ! ! A12 A(20,3,44) 114.287 -DE/DX = 0.0 ! ! A13 A(8,4,21) 107.2162 -DE/DX = 0.0 ! ! A14 A(8,4,45) 109.0101 -DE/DX = 0.0 ! ! A15 A(8,4,46) 108.5313 -DE/DX = 0.0 ! ! A16 A(21,4,45) 111.2308 -DE/DX = 0.0 ! ! A17 A(21,4,46) 112.2178 -DE/DX = 0.0 ! ! A18 A(45,4,46) 108.5532 -DE/DX = 0.0 ! ! A19 A(9,5,35) 106.9568 -DE/DX = 0.0 ! ! A20 A(9,5,47) 110.148 -DE/DX = 0.0 ! ! A21 A(9,5,48) 111.2069 -DE/DX = 0.0 ! ! A22 A(35,5,47) 108.7541 -DE/DX = 0.0 ! ! A23 A(35,5,48) 109.3563 -DE/DX = 0.0 ! ! A24 A(47,5,48) 110.3266 -DE/DX = 0.0 ! ! A25 A(2,6,18) 112.4271 -DE/DX = 0.0 ! ! A26 A(2,6,28) 127.0537 -DE/DX = 0.0 ! ! A27 A(18,6,28) 120.5191 -DE/DX = 0.0 ! ! A28 A(18,7,20) 114.1194 -DE/DX = 0.0 ! ! A29 A(18,7,29) 122.1215 -DE/DX = 0.0 ! ! A30 A(20,7,29) 123.7442 -DE/DX = 0.0 ! ! A31 A(4,8,11) 113.4935 -DE/DX = 0.0 ! ! A32 A(4,8,33) 106.213 -DE/DX = 0.0 ! ! A33 A(4,8,49) 109.0546 -DE/DX = 0.0 ! ! A34 A(11,8,33) 108.3665 -DE/DX = 0.0 ! ! A35 A(11,8,49) 109.7591 -DE/DX = 0.0 ! ! A36 A(33,8,49) 109.865 -DE/DX = 0.0 ! ! A37 A(5,9,12) 114.6064 -DE/DX = 0.0 ! ! A38 A(5,9,34) 110.7484 -DE/DX = 0.0 ! ! A39 A(5,9,50) 108.0905 -DE/DX = 0.0 ! ! A40 A(12,9,34) 105.7152 -DE/DX = 0.0 ! ! A41 A(12,9,50) 110.035 -DE/DX = 0.0 ! ! A42 A(34,9,50) 107.4266 -DE/DX = 0.0 ! ! A43 A(13,10,16) 108.2767 -DE/DX = 0.0 ! ! A44 A(13,10,19) 111.2365 -DE/DX = 0.0 ! ! A45 A(13,10,51) 110.135 -DE/DX = 0.0 ! ! A46 A(16,10,19) 112.3108 -DE/DX = 0.0 ! ! A47 A(16,10,51) 107.9016 -DE/DX = 0.0 ! ! A48 A(19,10,51) 106.923 -DE/DX = 0.0 ! ! A49 A(8,11,13) 110.4993 -DE/DX = 0.0 ! ! A50 A(8,11,22) 108.5347 -DE/DX = 0.0 ! ! A51 A(8,11,52) 108.479 -DE/DX = 0.0 ! ! A52 A(13,11,22) 110.8496 -DE/DX = 0.0 ! ! A53 A(13,11,52) 107.372 -DE/DX = 0.0 ! ! A54 A(22,11,52) 111.0843 -DE/DX = 0.0 ! ! A55 A(9,12,14) 101.6057 -DE/DX = 0.0 ! ! A56 A(9,12,23) 111.2739 -DE/DX = 0.0 ! ! A57 A(9,12,53) 112.7992 -DE/DX = 0.0 ! ! A58 A(14,12,23) 107.4315 -DE/DX = 0.0 ! ! A59 A(14,12,53) 111.9573 -DE/DX = 0.0 ! ! A60 A(23,12,53) 111.2813 -DE/DX = 0.0 ! ! A61 A(10,13,11) 111.3688 -DE/DX = 0.0 ! ! A62 A(10,13,24) 112.6021 -DE/DX = 0.0 ! ! A63 A(10,13,54) 109.0604 -DE/DX = 0.0 ! ! A64 A(11,13,24) 106.2086 -DE/DX = 0.0 ! ! A65 A(11,13,54) 107.3296 -DE/DX = 0.0 ! ! A66 A(24,13,54) 110.12 -DE/DX = 0.0 ! ! A67 A(12,14,15) 100.4683 -DE/DX = 0.0 ! ! A68 A(12,14,25) 112.762 -DE/DX = 0.0 ! ! A69 A(12,14,55) 108.4171 -DE/DX = 0.0 ! ! A70 A(15,14,25) 113.1533 -DE/DX = 0.0 ! ! A71 A(15,14,55) 109.4574 -DE/DX = 0.0 ! ! A72 A(25,14,55) 111.9326 -DE/DX = 0.0 ! ! A73 A(14,15,20) 116.5561 -DE/DX = 0.0 ! ! A74 A(14,15,34) 106.7765 -DE/DX = 0.0 ! ! A75 A(14,15,56) 107.5302 -DE/DX = 0.0 ! ! A76 A(20,15,34) 109.8255 -DE/DX = 0.0 ! ! A77 A(20,15,56) 105.5289 -DE/DX = 0.0 ! ! A78 A(34,15,56) 110.5882 -DE/DX = 0.0 ! ! A79 A(10,16,33) 109.9179 -DE/DX = 0.0 ! ! A80 A(10,16,36) 109.1126 -DE/DX = -0.0002 ! ! A81 A(10,16,57) 111.4925 -DE/DX = 0.0 ! ! A82 A(33,16,36) 106.3511 -DE/DX = 0.0001 ! ! A83 A(33,16,57) 109.8588 -DE/DX = 0.0 ! ! A84 A(36,16,57) 109.9728 -DE/DX = 0.0 ! ! A85 A(1,17,19) 116.0748 -DE/DX = 0.0 ! ! A86 A(1,17,30) 122.5213 -DE/DX = 0.0 ! ! A87 A(19,17,30) 121.4037 -DE/DX = 0.0 ! ! A88 A(6,18,7) 129.0651 -DE/DX = 0.0 ! ! A89 A(6,18,58) 116.2379 -DE/DX = 0.0 ! ! A90 A(7,18,58) 114.6877 -DE/DX = 0.0 ! ! A91 A(10,19,17) 121.2443 -DE/DX = 0.0 ! ! A92 A(10,19,59) 116.7463 -DE/DX = 0.0 ! ! A93 A(17,19,59) 116.0387 -DE/DX = 0.0 ! ! A94 A(3,20,7) 120.3898 -DE/DX = 0.0 ! ! A95 A(3,20,15) 118.9235 -DE/DX = 0.0 ! ! A96 A(7,20,15) 120.0826 -DE/DX = 0.0 ! ! A97 A(4,21,60) 108.0257 -DE/DX = 0.0 ! ! A98 A(11,22,61) 106.3656 -DE/DX = 0.0 ! ! A99 A(12,23,62) 108.0008 -DE/DX = 0.0 ! ! A100 A(13,24,63) 107.8246 -DE/DX = 0.0 ! ! A101 A(14,25,64) 107.6128 -DE/DX = 0.0 ! ! A102 A(38,26,65) 112.2012 -DE/DX = 0.0 ! ! A103 A(39,27,66) 109.6866 -DE/DX = 0.0 ! ! A104 A(8,33,16) 113.9511 -DE/DX = 0.0 ! ! A105 A(9,34,15) 110.0908 -DE/DX = 0.0 ! ! A106 A(5,35,38) 119.5599 -DE/DX = 0.0 ! ! A107 A(16,36,39) 117.2672 -DE/DX = 0.0003 ! ! A108 A(38,37,39) 126.7582 -DE/DX = -0.0001 ! ! A109 A(26,38,31) 118.0139 -DE/DX = 0.0 ! ! A110 A(26,38,35) 100.4754 -DE/DX = 0.0 ! ! A111 A(26,38,37) 105.3261 -DE/DX = 0.0 ! ! A112 A(31,38,35) 119.0164 -DE/DX = 0.0 ! ! A113 A(31,38,37) 112.4352 -DE/DX = 0.0 ! ! A114 A(35,38,37) 99.0222 -DE/DX = 0.0 ! ! A115 A(27,39,32) 116.9855 -DE/DX = 0.0 ! ! A116 A(27,39,36) 105.844 -DE/DX = 0.0001 ! ! A117 A(27,39,37) 99.7423 -DE/DX = 0.0001 ! ! A118 A(32,39,36) 113.9467 -DE/DX = 0.0 ! ! A119 A(32,39,37) 118.8247 -DE/DX = 0.0 ! ! A120 A(36,39,37) 98.9703 -DE/DX = -0.0002 ! ! D1 D(40,1,17,19) 102.339 -DE/DX = 0.0 ! ! D2 D(40,1,17,30) -77.5003 -DE/DX = 0.0 ! ! D3 D(41,1,17,19) -140.8388 -DE/DX = 0.0 ! ! D4 D(41,1,17,30) 39.3218 -DE/DX = 0.0 ! ! D5 D(42,1,17,19) -18.4585 -DE/DX = 0.0 ! ! D6 D(42,1,17,30) 161.7022 -DE/DX = 0.0 ! ! D7 D(6,2,3,20) -1.5146 -DE/DX = 0.0 ! ! D8 D(6,2,3,44) 179.0265 -DE/DX = 0.0 ! ! D9 D(43,2,3,20) 179.2314 -DE/DX = 0.0 ! ! D10 D(43,2,3,44) -0.2276 -DE/DX = 0.0 ! ! D11 D(3,2,6,18) 0.0272 -DE/DX = 0.0 ! ! D12 D(3,2,6,28) -179.9004 -DE/DX = 0.0 ! ! D13 D(43,2,6,18) 179.3038 -DE/DX = 0.0 ! ! D14 D(43,2,6,28) -0.6238 -DE/DX = 0.0 ! ! D15 D(2,3,20,7) 3.0332 -DE/DX = 0.0 ! ! D16 D(2,3,20,15) 174.1306 -DE/DX = 0.0 ! ! D17 D(44,3,20,7) -177.4713 -DE/DX = 0.0 ! ! D18 D(44,3,20,15) -6.3739 -DE/DX = 0.0 ! ! D19 D(21,4,8,11) 176.0922 -DE/DX = 0.0 ! ! D20 D(21,4,8,33) 57.1323 -DE/DX = 0.0 ! ! D21 D(21,4,8,49) -61.2156 -DE/DX = 0.0 ! ! D22 D(45,4,8,11) 55.5791 -DE/DX = 0.0 ! ! D23 D(45,4,8,33) -63.3808 -DE/DX = 0.0 ! ! D24 D(45,4,8,49) 178.2713 -DE/DX = 0.0 ! ! D25 D(46,4,8,11) -62.4831 -DE/DX = 0.0 ! ! D26 D(46,4,8,33) 178.5571 -DE/DX = 0.0 ! ! D27 D(46,4,8,49) 60.2092 -DE/DX = 0.0 ! ! D28 D(8,4,21,60) 176.4314 -DE/DX = 0.0 ! ! D29 D(45,4,21,60) -64.476 -DE/DX = 0.0 ! ! D30 D(46,4,21,60) 57.3547 -DE/DX = 0.0 ! ! D31 D(35,5,9,12) -168.9211 -DE/DX = 0.0 ! ! D32 D(35,5,9,34) 71.6025 -DE/DX = 0.0 ! ! D33 D(35,5,9,50) -45.8272 -DE/DX = 0.0 ! ! D34 D(47,5,9,12) -50.8933 -DE/DX = 0.0 ! ! D35 D(47,5,9,34) -170.3697 -DE/DX = 0.0 ! ! D36 D(47,5,9,50) 72.2005 -DE/DX = 0.0 ! ! D37 D(48,5,9,12) 71.7395 -DE/DX = 0.0 ! ! D38 D(48,5,9,34) -47.7369 -DE/DX = 0.0 ! ! D39 D(48,5,9,50) -165.1667 -DE/DX = 0.0 ! ! D40 D(9,5,35,38) 178.6083 -DE/DX = 0.0 ! ! D41 D(47,5,35,38) 59.6732 -DE/DX = 0.0 ! ! D42 D(48,5,35,38) -60.8644 -DE/DX = 0.0 ! ! D43 D(2,6,18,7) -0.0804 -DE/DX = 0.0 ! ! D44 D(2,6,18,58) -178.9065 -DE/DX = 0.0 ! ! D45 D(28,6,18,7) 179.8525 -DE/DX = 0.0 ! ! D46 D(28,6,18,58) 1.0265 -DE/DX = 0.0 ! ! D47 D(20,7,18,6) 1.4512 -DE/DX = 0.0 ! ! D48 D(20,7,18,58) -179.7077 -DE/DX = 0.0 ! ! D49 D(29,7,18,6) -179.9046 -DE/DX = 0.0 ! ! D50 D(29,7,18,58) -1.0635 -DE/DX = 0.0 ! ! D51 D(18,7,20,3) -2.7934 -DE/DX = 0.0 ! ! D52 D(18,7,20,15) -173.7875 -DE/DX = 0.0 ! ! D53 D(29,7,20,3) 178.5875 -DE/DX = 0.0 ! ! D54 D(29,7,20,15) 7.5935 -DE/DX = 0.0 ! ! D55 D(4,8,11,13) -172.4943 -DE/DX = 0.0 ! ! D56 D(4,8,11,22) 65.7627 -DE/DX = 0.0 ! ! D57 D(4,8,11,52) -55.0406 -DE/DX = 0.0 ! ! D58 D(33,8,11,13) -54.7774 -DE/DX = 0.0 ! ! D59 D(33,8,11,22) -176.5205 -DE/DX = 0.0 ! ! D60 D(33,8,11,52) 62.6763 -DE/DX = 0.0 ! ! D61 D(49,8,11,13) 65.2031 -DE/DX = 0.0 ! ! D62 D(49,8,11,22) -56.5399 -DE/DX = 0.0 ! ! D63 D(49,8,11,52) -177.3432 -DE/DX = 0.0 ! ! D64 D(4,8,33,16) -174.6977 -DE/DX = 0.0 ! ! D65 D(11,8,33,16) 63.0278 -DE/DX = 0.0 ! ! D66 D(49,8,33,16) -56.8865 -DE/DX = 0.0 ! ! D67 D(5,9,12,14) -91.1149 -DE/DX = 0.0 ! ! D68 D(5,9,12,23) 154.7967 -DE/DX = 0.0 ! ! D69 D(5,9,12,53) 28.9115 -DE/DX = 0.0 ! ! D70 D(34,9,12,14) 31.1369 -DE/DX = 0.0 ! ! D71 D(34,9,12,23) -82.9515 -DE/DX = 0.0 ! ! D72 D(34,9,12,53) 151.1633 -DE/DX = 0.0 ! ! D73 D(50,9,12,14) 146.8433 -DE/DX = 0.0 ! ! D74 D(50,9,12,23) 32.7549 -DE/DX = 0.0 ! ! D75 D(50,9,12,53) -93.1303 -DE/DX = 0.0 ! ! D76 D(5,9,34,15) 114.0352 -DE/DX = 0.0 ! ! D77 D(12,9,34,15) -10.6554 -DE/DX = 0.0 ! ! D78 D(50,9,34,15) -128.1289 -DE/DX = 0.0 ! ! D79 D(16,10,13,11) -52.3623 -DE/DX = 0.0 ! ! D80 D(16,10,13,24) -171.5429 -DE/DX = 0.0 ! ! D81 D(16,10,13,54) 65.9058 -DE/DX = 0.0 ! ! D82 D(19,10,13,11) -176.2295 -DE/DX = 0.0 ! ! D83 D(19,10,13,24) 64.5898 -DE/DX = 0.0 ! ! D84 D(19,10,13,54) -57.9615 -DE/DX = 0.0 ! ! D85 D(51,10,13,11) 65.4046 -DE/DX = 0.0 ! ! D86 D(51,10,13,24) -53.7761 -DE/DX = 0.0 ! ! D87 D(51,10,13,54) -176.3274 -DE/DX = 0.0 ! ! D88 D(13,10,16,33) 57.1619 -DE/DX = 0.0 ! ! D89 D(13,10,16,36) 173.4233 -DE/DX = 0.0 ! ! D90 D(13,10,16,57) -64.9109 -DE/DX = 0.0 ! ! D91 D(19,10,16,33) -179.6181 -DE/DX = 0.0 ! ! D92 D(19,10,16,36) -63.3567 -DE/DX = 0.0001 ! ! D93 D(19,10,16,57) 58.309 -DE/DX = 0.0 ! ! D94 D(51,10,16,33) -62.0243 -DE/DX = 0.0 ! ! D95 D(51,10,16,36) 54.2371 -DE/DX = 0.0 ! ! D96 D(51,10,16,57) 175.9029 -DE/DX = 0.0 ! ! D97 D(13,10,19,17) -152.2617 -DE/DX = 0.0 ! ! D98 D(13,10,19,59) 56.0108 -DE/DX = 0.0 ! ! D99 D(16,10,19,17) 86.1949 -DE/DX = 0.0 ! ! D100 D(16,10,19,59) -65.5327 -DE/DX = 0.0 ! ! D101 D(51,10,19,17) -31.979 -DE/DX = 0.0 ! ! D102 D(51,10,19,59) 176.2934 -DE/DX = 0.0 ! ! D103 D(8,11,13,10) 52.3357 -DE/DX = 0.0 ! ! D104 D(8,11,13,24) 175.2594 -DE/DX = 0.0 ! ! D105 D(8,11,13,54) -66.9678 -DE/DX = 0.0 ! ! D106 D(22,11,13,10) 172.7028 -DE/DX = 0.0 ! ! D107 D(22,11,13,24) -64.3735 -DE/DX = 0.0 ! ! D108 D(22,11,13,54) 53.3993 -DE/DX = 0.0 ! ! D109 D(52,11,13,10) -65.7974 -DE/DX = 0.0 ! ! D110 D(52,11,13,24) 57.1263 -DE/DX = 0.0 ! ! D111 D(52,11,13,54) 174.8991 -DE/DX = 0.0 ! ! D112 D(8,11,22,61) 173.4923 -DE/DX = 0.0 ! ! D113 D(13,11,22,61) 51.9638 -DE/DX = 0.0 ! ! D114 D(52,11,22,61) -67.3282 -DE/DX = 0.0 ! ! D115 D(9,12,14,15) -37.8168 -DE/DX = 0.0 ! ! D116 D(9,12,14,25) -158.5568 -DE/DX = 0.0 ! ! D117 D(9,12,14,55) 76.9266 -DE/DX = 0.0 ! ! D118 D(23,12,14,15) 79.101 -DE/DX = 0.0 ! ! D119 D(23,12,14,25) -41.639 -DE/DX = 0.0 ! ! D120 D(23,12,14,55) -166.1555 -DE/DX = 0.0 ! ! D121 D(53,12,14,15) -158.4359 -DE/DX = 0.0 ! ! D122 D(53,12,14,25) 80.8241 -DE/DX = 0.0 ! ! D123 D(53,12,14,55) -43.6924 -DE/DX = 0.0 ! ! D124 D(9,12,23,62) -67.6024 -DE/DX = 0.0 ! ! D125 D(14,12,23,62) -177.9998 -DE/DX = 0.0 ! ! D126 D(53,12,23,62) 59.1193 -DE/DX = 0.0 ! ! D127 D(10,13,24,63) -50.294 -DE/DX = 0.0 ! ! D128 D(11,13,24,63) -172.4372 -DE/DX = 0.0 ! ! D129 D(54,13,24,63) 71.6596 -DE/DX = 0.0 ! ! D130 D(12,14,15,20) 156.402 -DE/DX = 0.0 ! ! D131 D(12,14,15,34) 33.2617 -DE/DX = 0.0 ! ! D132 D(12,14,15,56) -85.4496 -DE/DX = 0.0 ! ! D133 D(25,14,15,20) -83.1382 -DE/DX = 0.0 ! ! D134 D(25,14,15,34) 153.7215 -DE/DX = 0.0 ! ! D135 D(25,14,15,56) 35.0101 -DE/DX = 0.0 ! ! D136 D(55,14,15,20) 42.4473 -DE/DX = 0.0 ! ! D137 D(55,14,15,34) -80.693 -DE/DX = 0.0 ! ! D138 D(55,14,15,56) 160.5957 -DE/DX = 0.0 ! ! D139 D(12,14,25,64) -153.9712 -DE/DX = 0.0 ! ! D140 D(15,14,25,64) 92.8423 -DE/DX = 0.0 ! ! D141 D(55,14,25,64) -31.4035 -DE/DX = 0.0 ! ! D142 D(14,15,20,3) 133.6235 -DE/DX = 0.0 ! ! D143 D(14,15,20,7) -55.2511 -DE/DX = 0.0 ! ! D144 D(34,15,20,3) -104.829 -DE/DX = 0.0 ! ! D145 D(34,15,20,7) 66.2964 -DE/DX = 0.0 ! ! D146 D(56,15,20,3) 14.3898 -DE/DX = 0.0 ! ! D147 D(56,15,20,7) -174.4848 -DE/DX = 0.0 ! ! D148 D(14,15,34,9) -14.4135 -DE/DX = 0.0 ! ! D149 D(20,15,34,9) -141.6463 -DE/DX = 0.0 ! ! D150 D(56,15,34,9) 102.2857 -DE/DX = 0.0 ! ! D151 D(10,16,33,8) -65.2887 -DE/DX = 0.0 ! ! D152 D(36,16,33,8) 176.7259 -DE/DX = 0.0001 ! ! D153 D(57,16,33,8) 57.7498 -DE/DX = 0.0 ! ! D154 D(10,16,36,39) 176.1385 -DE/DX = 0.0 ! ! D155 D(33,16,36,39) -65.345 -DE/DX = -0.0001 ! ! D156 D(57,16,36,39) 53.5565 -DE/DX = 0.0 ! ! D157 D(1,17,19,10) -164.4202 -DE/DX = 0.0 ! ! D158 D(1,17,19,59) -12.5046 -DE/DX = 0.0 ! ! D159 D(30,17,19,10) 15.421 -DE/DX = 0.0 ! ! D160 D(30,17,19,59) 167.3367 -DE/DX = 0.0 ! ! D161 D(65,26,38,31) -23.1258 -DE/DX = 0.0 ! ! D162 D(65,26,38,35) -154.206 -DE/DX = 0.0 ! ! D163 D(65,26,38,37) 103.3181 -DE/DX = 0.0 ! ! D164 D(66,27,39,32) 62.148 -DE/DX = 0.0 ! ! D165 D(66,27,39,36) -66.0207 -DE/DX = -0.0001 ! ! D166 D(66,27,39,37) -168.3294 -DE/DX = 0.0001 ! ! D167 D(5,35,38,26) -174.77 -DE/DX = 0.0 ! ! D168 D(5,35,38,31) 54.7815 -DE/DX = 0.0 ! ! D169 D(5,35,38,37) -67.2212 -DE/DX = 0.0 ! ! D170 D(16,36,39,27) 80.754 -DE/DX = 0.0 ! ! D171 D(16,36,39,32) -49.1983 -DE/DX = 0.0 ! ! D172 D(16,36,39,37) -176.3679 -DE/DX = 0.0001 ! ! D173 D(39,37,38,26) -85.7104 -DE/DX = 0.0001 ! ! D174 D(39,37,38,31) 44.0845 -DE/DX = 0.0001 ! ! D175 D(39,37,38,35) 170.7337 -DE/DX = 0.0 ! ! D176 D(38,37,39,27) 141.4851 -DE/DX = 0.0 ! ! D177 D(38,37,39,32) -90.1986 -DE/DX = 0.0 ! ! D178 D(38,37,39,36) 33.5737 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504608 3.738612 -0.308186 2 6 0 -7.614737 2.167943 0.597721 3 6 0 -7.169799 0.908805 0.790304 4 6 0 7.074952 -1.975871 0.058048 5 6 0 -2.315660 -1.416580 0.050749 6 6 0 -6.961140 3.029681 -0.375015 7 6 0 -5.402091 1.105370 -0.851818 8 6 0 6.331252 -0.738533 -0.416384 9 6 0 -3.531705 -1.950715 0.796196 10 6 0 4.531133 1.483586 0.177174 11 6 0 6.897841 0.570570 0.149968 12 6 0 -4.398475 -2.942105 -0.013139 13 6 0 5.990453 1.753221 -0.218677 14 6 0 -5.410603 -1.999568 -0.672397 15 6 0 -5.640662 -0.988486 0.473717 16 6 0 4.114459 0.132260 -0.414255 17 6 0 2.492392 2.859570 0.420686 18 7 0 -5.883714 2.388553 -1.024644 19 7 0 3.657212 2.569998 -0.253614 20 7 0 -6.119326 0.344386 0.086902 21 8 0 6.388745 -3.107886 -0.468166 22 8 0 8.203183 0.756740 -0.366414 23 8 0 -5.122538 -3.811380 0.843711 24 8 0 6.532972 2.888622 0.438065 25 8 0 -6.590793 -2.660571 -1.074419 26 8 0 0.457226 0.401190 1.960680 27 8 0 2.803744 -2.776433 0.308568 28 8 0 -7.253035 4.181194 -0.649698 29 8 0 -4.450570 0.677591 -1.487447 30 8 0 2.278492 2.418865 1.551194 31 8 0 -0.111294 0.887143 -0.555254 32 8 0 2.196366 -1.677654 -1.997263 33 8 0 4.986354 -0.881846 0.041160 34 8 0 -4.415026 -0.874595 1.169662 35 8 0 -1.491791 -0.730877 1.023507 36 8 0 2.839097 -0.202094 0.059380 37 8 0 0.726623 -1.470400 0.203880 38 15 0 -0.111565 -0.079189 0.565075 39 15 0 2.155660 -1.570719 -0.526975 40 1 0 0.713359 3.083501 -0.693503 41 1 0 1.054483 4.434588 0.403663 42 1 0 1.950838 4.297430 -1.136578 43 1 0 -8.447686 2.565699 1.161517 44 1 0 -7.625391 0.247199 1.518632 45 1 0 7.081833 -1.990066 1.158777 46 1 0 8.111988 -1.917149 -0.296984 47 1 0 -1.740136 -2.246182 -0.376383 48 1 0 -2.609572 -0.715159 -0.733564 49 1 0 6.350752 -0.707295 -1.516674 50 1 0 -3.182654 -2.425328 1.721442 51 1 0 4.442601 1.416149 1.263849 52 1 0 6.913109 0.497786 1.249581 53 1 0 -3.818293 -3.506652 -0.756146 54 1 0 6.048922 1.883951 -1.314971 55 1 0 -4.919997 -1.496560 -1.508132 56 1 0 -6.417987 -1.401261 1.127060 57 1 0 4.112267 0.157154 -1.516228 58 1 0 -5.375056 2.944053 -1.703932 59 1 0 3.669327 2.801285 -1.240866 60 1 0 6.885667 -3.901750 -0.220007 61 1 0 8.489974 1.638426 -0.074608 62 1 0 -4.485970 -4.391105 1.289834 63 1 0 5.911236 3.625429 0.320398 64 1 0 -6.973482 -2.156898 -1.807690 65 1 0 1.084049 1.166097 1.867334 66 1 0 3.759817 -2.842716 0.104859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1728445 0.0349429 0.0305005 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25310 -77.24980 -19.19486 -19.19459 -19.18761 Alpha occ. eigenvalues -- -19.18395 -19.18215 -19.17839 -19.17176 -19.16799 Alpha occ. eigenvalues -- -19.16741 -19.16496 -19.16208 -19.16054 -19.14290 Alpha occ. eigenvalues -- -19.13845 -19.12529 -19.11340 -19.11246 -14.41270 Alpha occ. eigenvalues -- -14.39320 -14.39021 -10.34543 -10.32143 -10.31892 Alpha occ. eigenvalues -- -10.30570 -10.29042 -10.26934 -10.26719 -10.26466 Alpha occ. eigenvalues -- -10.26172 -10.25633 -10.25332 -10.25309 -10.25264 Alpha occ. eigenvalues -- -10.25180 -10.25036 -10.20547 -10.19805 -6.69753 Alpha occ. eigenvalues -- -6.69389 -4.86231 -4.86125 -4.85880 -4.85855 Alpha occ. eigenvalues -- -4.85726 -4.85578 -1.12395 -1.09838 -1.08672 Alpha occ. eigenvalues -- -1.07315 -1.06558 -1.06181 -1.05939 -1.04315 Alpha occ. eigenvalues -- -1.04215 -1.03916 -1.03563 -1.03250 -1.02960 Alpha occ. eigenvalues -- -1.02706 -1.02607 -0.98240 -0.96535 -0.96060 Alpha occ. eigenvalues -- -0.95180 -0.93076 -0.81300 -0.80726 -0.80187 Alpha occ. eigenvalues -- -0.79313 -0.76898 -0.75080 -0.71732 -0.71214 Alpha occ. eigenvalues -- -0.69259 -0.68045 -0.65898 -0.64703 -0.64300 Alpha occ. eigenvalues -- -0.62459 -0.61860 -0.60937 -0.60343 -0.59670 Alpha occ. eigenvalues -- -0.58243 -0.57212 -0.55874 -0.55681 -0.55136 Alpha occ. eigenvalues -- -0.54936 -0.53990 -0.53142 -0.52958 -0.52709 Alpha occ. eigenvalues -- -0.51913 -0.51332 -0.51275 -0.50241 -0.48833 Alpha occ. eigenvalues -- -0.48661 -0.48336 -0.48008 -0.47111 -0.46841 Alpha occ. eigenvalues -- -0.46266 -0.46005 -0.45914 -0.45684 -0.45071 Alpha occ. eigenvalues -- -0.44834 -0.44419 -0.44037 -0.43430 -0.42797 Alpha occ. eigenvalues -- -0.42388 -0.42269 -0.41956 -0.41601 -0.41343 Alpha occ. eigenvalues -- -0.41008 -0.40806 -0.40071 -0.39985 -0.38995 Alpha occ. eigenvalues -- -0.38616 -0.38589 -0.38251 -0.37560 -0.36897 Alpha occ. eigenvalues -- -0.36758 -0.36500 -0.36288 -0.36109 -0.35683 Alpha occ. eigenvalues -- -0.35164 -0.34698 -0.34472 -0.34149 -0.33454 Alpha occ. eigenvalues -- -0.32205 -0.30915 -0.30871 -0.30179 -0.29859 Alpha occ. eigenvalues -- -0.29535 -0.29383 -0.29291 -0.29044 -0.28836 Alpha occ. eigenvalues -- -0.28669 -0.28529 -0.28131 -0.27871 -0.27253 Alpha occ. eigenvalues -- -0.27218 -0.26096 -0.24584 Alpha virt. eigenvalues -- -0.04020 -0.00865 0.00229 0.03458 0.03835 Alpha virt. eigenvalues -- 0.04536 0.05451 0.06046 0.07219 0.07574 Alpha virt. eigenvalues -- 0.07783 0.07929 0.08745 0.09543 0.09686 Alpha virt. eigenvalues -- 0.09737 0.10306 0.10580 0.11527 0.11844 Alpha virt. eigenvalues -- 0.12105 0.12405 0.12455 0.13078 0.13416 Alpha virt. eigenvalues -- 0.13593 0.14153 0.14415 0.14584 0.15080 Alpha virt. eigenvalues -- 0.15244 0.15316 0.15854 0.16272 0.16293 Alpha virt. eigenvalues -- 0.16667 0.17384 0.17620 0.18322 0.18540 Alpha virt. eigenvalues -- 0.18802 0.18962 0.20268 0.20367 0.20541 Alpha virt. eigenvalues -- 0.20777 0.20962 0.21475 0.21778 0.22243 Alpha virt. eigenvalues -- 0.23011 0.23329 0.23527 0.23970 0.25782 Alpha virt. eigenvalues -- 0.26095 0.26395 0.26797 0.27046 0.27935 Alpha virt. eigenvalues -- 0.28670 0.29237 0.29581 0.30040 0.30343 Alpha virt. eigenvalues -- 0.31550 0.31914 0.33071 0.33954 0.34894 Alpha virt. eigenvalues -- 0.35918 0.37220 0.37525 0.38834 0.38909 Alpha virt. eigenvalues -- 0.40394 0.40917 0.45216 0.45535 0.46455 Alpha virt. eigenvalues -- 0.47400 0.49321 0.49595 0.50743 0.50969 Alpha virt. eigenvalues -- 0.51174 0.52128 0.52911 0.53026 0.53403 Alpha virt. eigenvalues -- 0.53863 0.54332 0.54957 0.55203 0.56007 Alpha virt. eigenvalues -- 0.56502 0.56755 0.57509 0.57983 0.58656 Alpha virt. eigenvalues -- 0.59070 0.59850 0.60230 0.60875 0.61490 Alpha virt. eigenvalues -- 0.61549 0.62037 0.62145 0.62514 0.63083 Alpha virt. eigenvalues -- 0.63289 0.63794 0.64140 0.64462 0.65622 Alpha virt. eigenvalues -- 0.65725 0.67367 0.67759 0.68004 0.68122 Alpha virt. eigenvalues -- 0.68417 0.69401 0.69610 0.70374 0.71765 Alpha virt. eigenvalues -- 0.72433 0.74375 0.75148 0.75253 0.76778 Alpha virt. eigenvalues -- 0.76978 0.77513 0.77881 0.78027 0.78316 Alpha virt. eigenvalues -- 0.78472 0.79210 0.79449 0.79908 0.80264 Alpha virt. eigenvalues -- 0.80989 0.81640 0.81823 0.82010 0.82599 Alpha virt. eigenvalues -- 0.83310 0.83760 0.84035 0.84467 0.85215 Alpha virt. eigenvalues -- 0.85683 0.85809 0.86345 0.86661 0.86908 Alpha virt. eigenvalues -- 0.87118 0.87672 0.88433 0.88714 0.89110 Alpha virt. eigenvalues -- 0.89430 0.89841 0.89935 0.90333 0.91878 Alpha virt. eigenvalues -- 0.92050 0.92363 0.92583 0.92626 0.93655 Alpha virt. eigenvalues -- 0.94193 0.94737 0.95482 0.95667 0.95919 Alpha virt. eigenvalues -- 0.96395 0.96686 0.97242 0.97779 0.98296 Alpha virt. eigenvalues -- 0.99357 0.99978 1.00736 1.00925 1.01388 Alpha virt. eigenvalues -- 1.01873 1.02072 1.02257 1.02651 1.03191 Alpha virt. eigenvalues -- 1.03426 1.03622 1.04987 1.05505 1.06540 Alpha virt. eigenvalues -- 1.06979 1.07657 1.08446 1.08836 1.09304 Alpha virt. eigenvalues -- 1.09448 1.10041 1.10762 1.11639 1.12405 Alpha virt. eigenvalues -- 1.12698 1.13495 1.15095 1.15624 1.16270 Alpha virt. eigenvalues -- 1.16857 1.17748 1.18543 1.18802 1.19616 Alpha virt. eigenvalues -- 1.19694 1.20768 1.21171 1.21552 1.22601 Alpha virt. eigenvalues -- 1.23732 1.24866 1.25412 1.25586 1.26381 Alpha virt. eigenvalues -- 1.28171 1.28812 1.29476 1.29944 1.30508 Alpha virt. eigenvalues -- 1.31235 1.32352 1.32806 1.34534 1.35343 Alpha virt. eigenvalues -- 1.35764 1.36029 1.36526 1.36981 1.38652 Alpha virt. eigenvalues -- 1.38879 1.39734 1.40377 1.40797 1.41244 Alpha virt. eigenvalues -- 1.41741 1.42563 1.43415 1.43703 1.45582 Alpha virt. eigenvalues -- 1.46599 1.48123 1.48920 1.49202 1.50169 Alpha virt. eigenvalues -- 1.50433 1.52740 1.53287 1.53957 1.54677 Alpha virt. eigenvalues -- 1.54968 1.55739 1.56488 1.57508 1.58260 Alpha virt. eigenvalues -- 1.58740 1.59943 1.60411 1.62900 1.63551 Alpha virt. eigenvalues -- 1.64372 1.65251 1.65517 1.66876 1.67958 Alpha virt. eigenvalues -- 1.68843 1.69204 1.69985 1.70873 1.71107 Alpha virt. eigenvalues -- 1.71968 1.72740 1.73413 1.73462 1.73598 Alpha virt. eigenvalues -- 1.74321 1.74751 1.75488 1.75977 1.76199 Alpha virt. eigenvalues -- 1.76732 1.76994 1.77561 1.78027 1.78229 Alpha virt. eigenvalues -- 1.78425 1.79267 1.79757 1.80097 1.80480 Alpha virt. eigenvalues -- 1.81240 1.81622 1.81828 1.82088 1.82970 Alpha virt. eigenvalues -- 1.83692 1.84358 1.84960 1.85300 1.85598 Alpha virt. eigenvalues -- 1.85982 1.87090 1.87624 1.88033 1.88470 Alpha virt. eigenvalues -- 1.88947 1.89530 1.90415 1.90901 1.91281 Alpha virt. eigenvalues -- 1.91915 1.92847 1.93099 1.93518 1.94589 Alpha virt. eigenvalues -- 1.94894 1.96259 1.96559 1.96745 1.97227 Alpha virt. eigenvalues -- 1.97511 1.98661 1.98885 2.00165 2.01077 Alpha virt. eigenvalues -- 2.01453 2.01824 2.02506 2.02652 2.03426 Alpha virt. eigenvalues -- 2.04121 2.04286 2.04816 2.05969 2.07497 Alpha virt. eigenvalues -- 2.07917 2.08204 2.09582 2.10545 2.11105 Alpha virt. eigenvalues -- 2.11433 2.12432 2.13172 2.13665 2.14642 Alpha virt. eigenvalues -- 2.14805 2.15582 2.16105 2.17211 2.17994 Alpha virt. eigenvalues -- 2.18453 2.19829 2.20284 2.21560 2.21928 Alpha virt. eigenvalues -- 2.22726 2.24228 2.24902 2.25692 2.26364 Alpha virt. eigenvalues -- 2.27811 2.28990 2.29790 2.29946 2.30960 Alpha virt. eigenvalues -- 2.31360 2.33242 2.34163 2.35132 2.35213 Alpha virt. eigenvalues -- 2.35482 2.36246 2.37347 2.39408 2.39945 Alpha virt. eigenvalues -- 2.40816 2.41577 2.41863 2.44513 2.46334 Alpha virt. eigenvalues -- 2.46845 2.47157 2.48283 2.48566 2.49986 Alpha virt. eigenvalues -- 2.50627 2.51397 2.52610 2.53192 2.54545 Alpha virt. eigenvalues -- 2.55407 2.55465 2.57416 2.57914 2.59004 Alpha virt. eigenvalues -- 2.59326 2.60163 2.60390 2.63225 2.63750 Alpha virt. eigenvalues -- 2.64293 2.65196 2.65893 2.66100 2.67082 Alpha virt. eigenvalues -- 2.67288 2.69547 2.69882 2.70972 2.72510 Alpha virt. eigenvalues -- 2.73517 2.75378 2.76120 2.77931 2.78449 Alpha virt. eigenvalues -- 2.78933 2.80307 2.84553 2.84813 2.86012 Alpha virt. eigenvalues -- 2.87839 2.88704 2.90336 2.91198 2.92114 Alpha virt. eigenvalues -- 2.92730 2.94373 2.97848 2.98923 2.99472 Alpha virt. eigenvalues -- 2.99668 3.00175 3.01755 3.02022 3.03892 Alpha virt. eigenvalues -- 3.05424 3.08933 3.12655 3.23779 3.38975 Alpha virt. eigenvalues -- 3.52007 3.52584 3.72831 3.73456 3.76568 Alpha virt. eigenvalues -- 3.78409 3.85977 3.87735 3.91179 3.91743 Alpha virt. eigenvalues -- 3.94747 3.94996 3.97068 3.98423 4.00706 Alpha virt. eigenvalues -- 4.04325 4.05063 4.09634 4.12546 4.14924 Alpha virt. eigenvalues -- 4.16867 4.19964 4.23414 4.25213 4.26053 Alpha virt. eigenvalues -- 4.36195 4.36303 4.38506 4.38818 4.42580 Alpha virt. eigenvalues -- 4.47685 4.49602 4.55917 4.62698 4.63863 Alpha virt. eigenvalues -- 4.64514 4.67124 4.67940 4.72376 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.564518 2 C -0.255700 3 C 0.108526 4 C -0.049552 5 C -0.071712 6 C 0.625282 7 C 0.807335 8 C 0.111780 9 C 0.112791 10 C -0.031266 11 C 0.135887 12 C 0.065225 13 C 0.091977 14 C 0.069269 15 C 0.268344 16 C 0.392246 17 C 0.638492 18 N -0.701270 19 N -0.623636 20 N -0.512687 21 O -0.620763 22 O -0.643545 23 O -0.616865 24 O -0.642891 25 O -0.613316 26 O -0.660113 27 O -0.631314 28 O -0.500669 29 O -0.511922 30 O -0.541412 31 O -0.580822 32 O -0.525812 33 O -0.515673 34 O -0.493001 35 O -0.496686 36 O -0.570366 37 O -0.601018 38 P 1.249538 39 P 1.193266 40 H 0.254463 41 H 0.189824 42 H 0.145958 43 H 0.166881 44 H 0.186391 45 H 0.136645 46 H 0.160488 47 H 0.163786 48 H 0.218256 49 H 0.153498 50 H 0.154423 51 H 0.204303 52 H 0.138826 53 H 0.142452 54 H 0.120185 55 H 0.186057 56 H 0.165550 57 H 0.149205 58 H 0.357847 59 H 0.335013 60 H 0.405113 61 H 0.415720 62 H 0.399283 63 H 0.408558 64 H 0.402554 65 H 0.489460 66 H 0.455834 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025727 2 C -0.088819 3 C 0.294916 4 C 0.247581 5 C 0.310330 6 C 0.625282 7 C 0.807335 8 C 0.265278 9 C 0.267214 10 C 0.173037 11 C 0.274713 12 C 0.207677 13 C 0.212162 14 C 0.255327 15 C 0.433894 16 C 0.541451 17 C 0.638492 18 N -0.343423 19 N -0.288623 20 N -0.512687 21 O -0.215649 22 O -0.227825 23 O -0.217582 24 O -0.234333 25 O -0.210762 26 O -0.170653 27 O -0.175481 28 O -0.500669 29 O -0.511922 30 O -0.541412 31 O -0.580822 32 O -0.525812 33 O -0.515673 34 O -0.493001 35 O -0.496686 36 O -0.570366 37 O -0.601018 38 P 1.249538 39 P 1.193266 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 32587.0007 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1177 Y= -0.5332 Z= -0.1067 Tot= 5.1465 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C17H27N3O17P2\MILO\22-Oct-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\uridine_5_diphospho_N_acetlyglu cosamine_154007\\0,1\C,1.0867914709,2.3570279478,-3.0982817062\C,6.934 2349874,-3.8078439517,0.6768836918\C,5.8125246657,-4.1560711812,1.3409 542141\C,-6.5908032165,3.0817371897,-1.0132102321\C,0.9474016772,-1.78 45425109,1.8136680831\C,7.1993648303,-2.4086443622,0.3803315589\C,5.02 38674565,-1.8760599636,1.5398631725\C,-5.173937463,3.4768884629,-1.394 6941352\C,1.3664258708,-3.1985439608,2.1941637351\C,-2.6738460066,2.82 91003157,-2.7586815302\C,-5.0110768596,3.8074397758,-2.8845733305\C,1. 6849054453,-3.393810084,3.694033897\C,-3.5293891545,4.0141155872,-3.23 07001749\C,3.1891813041,-3.1052397967,3.7298287595\C,3.631120853,-3.75 28312816,2.3978732077\C,-2.9692658943,2.5838660244,-1.2747427844\C,-0. 3814741455,2.0242568315,-3.2129424956\N,6.1821468995,-1.5543367797,0.8 592236097\N,-1.2561427533,3.0677147789,-3.0092586452\N,4.8751947743,-3 .2482796128,1.8037336996\O,-6.5707479192,2.7179114865,0.3639122838\O,- 5.7630395462,4.9724131804,-3.1720039452\O,1.5017231547,-4.7449530018,4 .0876778959\O,-3.4733468778,4.2016506828,-4.6365662164\O,3.8259763755, -3.665800724,4.8575067238\O,-0.6639924387,-1.1138923312,-1.5914254591\ O,-3.8412625265,0.3046263076,0.9037040338\O,8.1642079345,-1.9526550536 ,-0.2094029245\O,4.2225719491,-1.0257112646,1.896576166\O,-0.785236531 8,0.8889786626,-3.47012348\O,0.7514621267,0.675688163,-0.2940505096\O, -2.1007027059,2.1269658638,1.6403257361\O,-4.3505308521,2.3506216282,- 1.0911143121\O,2.5621687529,-3.5843510407,1.4876812148\O,0.4401456724, -1.8445851883,0.4593074162\O,-2.3139626463,1.4159110607,-0.8634879117\ O,-1.463115663,-0.2788376564,0.7163572779\P,-0.116840322,-0.5205626313 ,-0.2310622875\P,-2.4158553498,1.0167743442,0.7221791613\H,1.423580096 5,1.9956352926,-2.1186466318\H,1.6365162338,1.8128174344,-3.8698779411 \H,1.2963723778,3.4277396219,-3.1836302203\H,7.6470654652,-4.549721299 6,0.343161149\H,5.5786054572,-5.1912168699,1.5634478293\H,-6.909815288 4,2.2377499939,-1.6439007306\H,-7.2549836957,3.9337594791,-1.207793493 2\H,0.1452227038,-1.4374326686,2.4754329038\H,1.7955715579,-1.09706787 98,1.8525113431\H,-4.8654785596,4.3407435882,-0.7859236912\H,0.5676399 448,-3.8847440012,1.8871715068\H,-2.9463833491,1.9257404115,-3.3090550 822\H,-5.3700258626,2.9483181777,-3.4742720181\H,1.1197538915,-2.70953 74881,4.3419216983\H,-3.1945710026,4.9307793362,-2.7110907254\H,3.3345 133388,-2.0245012984,3.6746354977\H,3.8087232693,-4.8170631892,2.59111 57807\H,-2.6473368875,3.4350824423,-0.6528409376\H,6.3004716101,-0.565 253489,0.6682836138\H,-0.8579672947,3.9110909394,-2.6111625866\H,-7.47 93728925,2.5181078088,0.6344902518\H,-5.5556427087,5.2125020302,-4.090 760245\H,0.5544269278,-4.9459767668,4.0372426242\H,-2.5379854593,4.214 212138,-4.8977691078\H,4.6140805042,-3.1345564881,5.0432347976\H,-0.67 82615932,-0.4363182092,-2.317643033\H,-4.5573771463,0.9533300996,0.741 4381916\\Version=IA64L-G03RevC.02\State=1-A\HF=-2789.9837275\RMSD=4.45 0e-09\RMSF=4.235e-05\Dipole=-1.6560323,1.0452651,-0.5145444\PG=C01 [X( C17H27N3O17P2)]\\@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 4 hours 4 minutes 29.1 seconds. File lengths (MBytes): RWF= 273 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 20:03:08 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5631.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16107. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 22-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------------------------------- uridine_5_diphospho_N_acetlyglucosamine_154007 ---------------------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.0867914709,2.3570279478,-3.0982817062 C,0,6.9342349874,-3.8078439517,0.6768836918 C,0,5.8125246657,-4.1560711812,1.3409542141 C,0,-6.5908032165,3.0817371897,-1.0132102321 C,0,0.9474016772,-1.7845425109,1.8136680831 C,0,7.1993648303,-2.4086443622,0.3803315589 C,0,5.0238674565,-1.8760599636,1.5398631725 C,0,-5.173937463,3.4768884629,-1.3946941352 C,0,1.3664258708,-3.1985439608,2.1941637351 C,0,-2.6738460066,2.8291003157,-2.7586815302 C,0,-5.0110768596,3.8074397758,-2.8845733305 C,0,1.6849054453,-3.393810084,3.694033897 C,0,-3.5293891545,4.0141155872,-3.2307001749 C,0,3.1891813041,-3.1052397967,3.7298287595 C,0,3.631120853,-3.7528312816,2.3978732077 C,0,-2.9692658943,2.5838660244,-1.2747427844 C,0,-0.3814741455,2.0242568315,-3.2129424956 N,0,6.1821468995,-1.5543367797,0.8592236097 N,0,-1.2561427533,3.0677147789,-3.0092586452 N,0,4.8751947743,-3.2482796128,1.8037336996 O,0,-6.5707479192,2.7179114865,0.3639122838 O,0,-5.7630395462,4.9724131804,-3.1720039452 O,0,1.5017231547,-4.7449530018,4.0876778959 O,0,-3.4733468778,4.2016506828,-4.6365662164 O,0,3.8259763755,-3.665800724,4.8575067238 O,0,-0.6639924387,-1.1138923312,-1.5914254591 O,0,-3.8412625265,0.3046263076,0.9037040338 O,0,8.1642079345,-1.9526550536,-0.2094029245 O,0,4.2225719491,-1.0257112646,1.896576166 O,0,-0.7852365318,0.8889786626,-3.47012348 O,0,0.7514621267,0.675688163,-0.2940505096 O,0,-2.1007027059,2.1269658638,1.6403257361 O,0,-4.3505308521,2.3506216282,-1.0911143121 O,0,2.5621687529,-3.5843510407,1.4876812148 O,0,0.4401456724,-1.8445851883,0.4593074162 O,0,-2.3139626463,1.4159110607,-0.8634879117 O,0,-1.463115663,-0.2788376564,0.7163572779 P,0,-0.116840322,-0.5205626313,-0.2310622875 P,0,-2.4158553498,1.0167743442,0.7221791613 H,0,1.4235800965,1.9956352926,-2.1186466318 H,0,1.6365162338,1.8128174344,-3.8698779411 H,0,1.2963723778,3.4277396219,-3.1836302203 H,0,7.6470654652,-4.5497212996,0.343161149 H,0,5.5786054572,-5.1912168699,1.5634478293 H,0,-6.9098152884,2.2377499939,-1.6439007306 H,0,-7.2549836957,3.9337594791,-1.2077934932 H,0,0.1452227038,-1.4374326686,2.4754329038 H,0,1.7955715579,-1.0970678798,1.8525113431 H,0,-4.8654785596,4.3407435882,-0.7859236912 H,0,0.5676399448,-3.8847440012,1.8871715068 H,0,-2.9463833491,1.9257404115,-3.3090550822 H,0,-5.3700258626,2.9483181777,-3.4742720181 H,0,1.1197538915,-2.7095374881,4.3419216983 H,0,-3.1945710026,4.9307793362,-2.7110907254 H,0,3.3345133388,-2.0245012984,3.6746354977 H,0,3.8087232693,-4.8170631892,2.5911157807 H,0,-2.6473368875,3.4350824423,-0.6528409376 H,0,6.3004716101,-0.565253489,0.6682836138 H,0,-0.8579672947,3.9110909394,-2.6111625866 H,0,-7.4793728925,2.5181078088,0.6344902518 H,0,-5.5556427087,5.2125020302,-4.090760245 H,0,0.5544269278,-4.9459767668,4.0372426242 H,0,-2.5379854593,4.214212138,-4.8977691078 H,0,4.6140805042,-3.1345564881,5.0432347976 H,0,-0.6782615932,-0.4363182092,-2.317643033 H,0,-4.5573771463,0.9533300996,0.7414381916 Recover connectivity data from disk. Framework group C1[X(C17H27N3O17P2)] Deg. of freedom 192 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504608 3.738612 -0.308186 2 6 0 -7.614737 2.167943 0.597721 3 6 0 -7.169799 0.908805 0.790304 4 6 0 7.074952 -1.975871 0.058048 5 6 0 -2.315660 -1.416580 0.050749 6 6 0 -6.961140 3.029681 -0.375015 7 6 0 -5.402091 1.105370 -0.851818 8 6 0 6.331252 -0.738533 -0.416384 9 6 0 -3.531705 -1.950715 0.796196 10 6 0 4.531133 1.483586 0.177174 11 6 0 6.897841 0.570570 0.149968 12 6 0 -4.398475 -2.942105 -0.013139 13 6 0 5.990453 1.753221 -0.218677 14 6 0 -5.410603 -1.999568 -0.672397 15 6 0 -5.640662 -0.988486 0.473717 16 6 0 4.114459 0.132260 -0.414255 17 6 0 2.492392 2.859570 0.420686 18 7 0 -5.883714 2.388553 -1.024644 19 7 0 3.657212 2.569998 -0.253614 20 7 0 -6.119326 0.344386 0.086902 21 8 0 6.388745 -3.107886 -0.468166 22 8 0 8.203183 0.756740 -0.366414 23 8 0 -5.122538 -3.811380 0.843711 24 8 0 6.532972 2.888622 0.438065 25 8 0 -6.590793 -2.660571 -1.074419 26 8 0 0.457226 0.401190 1.960680 27 8 0 2.803744 -2.776433 0.308568 28 8 0 -7.253035 4.181194 -0.649698 29 8 0 -4.450570 0.677591 -1.487447 30 8 0 2.278492 2.418865 1.551194 31 8 0 -0.111294 0.887143 -0.555254 32 8 0 2.196366 -1.677654 -1.997263 33 8 0 4.986354 -0.881846 0.041160 34 8 0 -4.415026 -0.874595 1.169662 35 8 0 -1.491791 -0.730877 1.023507 36 8 0 2.839097 -0.202094 0.059380 37 8 0 0.726623 -1.470400 0.203880 38 15 0 -0.111565 -0.079189 0.565075 39 15 0 2.155660 -1.570719 -0.526975 40 1 0 0.713359 3.083501 -0.693503 41 1 0 1.054483 4.434588 0.403663 42 1 0 1.950838 4.297430 -1.136578 43 1 0 -8.447686 2.565699 1.161517 44 1 0 -7.625391 0.247199 1.518632 45 1 0 7.081833 -1.990066 1.158777 46 1 0 8.111988 -1.917149 -0.296984 47 1 0 -1.740136 -2.246182 -0.376383 48 1 0 -2.609572 -0.715159 -0.733564 49 1 0 6.350752 -0.707295 -1.516674 50 1 0 -3.182654 -2.425328 1.721442 51 1 0 4.442601 1.416149 1.263849 52 1 0 6.913109 0.497786 1.249581 53 1 0 -3.818293 -3.506652 -0.756146 54 1 0 6.048922 1.883951 -1.314971 55 1 0 -4.919997 -1.496560 -1.508132 56 1 0 -6.417987 -1.401261 1.127060 57 1 0 4.112267 0.157154 -1.516228 58 1 0 -5.375056 2.944053 -1.703932 59 1 0 3.669327 2.801285 -1.240866 60 1 0 6.885667 -3.901750 -0.220007 61 1 0 8.489974 1.638426 -0.074608 62 1 0 -4.485970 -4.391105 1.289834 63 1 0 5.911236 3.625429 0.320398 64 1 0 -6.973482 -2.156898 -1.807690 65 1 0 1.084049 1.166097 1.867334 66 1 0 3.759817 -2.842716 0.104859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1728445 0.0349429 0.0305005 506 basis functions, 783 primitive gaussians, 506 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5424.6789829029 Hartrees. NAtoms= 66 NActive= 66 NUniq= 66 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the checkpoint file: temp.chk 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) 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) SCF Done: E(RPBE+HF-PBE) = -2772.89034913 A.U. after 12 cycles Convg = 0.9267D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 506 NOA= 158 NOB= 158 NVA= 348 NVB= 348 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 7 NFxU= 7. PrismC: NFx= 2048 NFxT= 7 NFxU= 7. PrismC: NFx= 2048 NFxT= 7 NFxU= 7. PrismC: NFx= 2048 NFxT= 7 NFxU= 7. PrismC: NFx= 2048 NFxT= 7 NFxU= 7. PrismC: NFx= 2048 NFxT= 7 NFxU= 7. PrismC: NFx= 2048 NFxT= 7 NFxU= 7. PrismC: NFx= 2048 NFxT= 7 NFxU= 7. PrismC: NFx= 2048 NFxT= 7 NFxU= 7. PrismC: NFx= 2048 NFxT= 7 NFxU= 7. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 181.9376 Anisotropy = 44.4974 XX= 185.2455 YX= -20.0462 ZX= 9.4669 XY= -18.8266 YY= 185.8781 ZY= -9.1128 XZ= 11.6037 YZ= -13.9512 ZZ= 174.6893 Eigenvalues: 165.9869 168.2234 211.6026 2 C Isotropic = 112.9290 Anisotropy = 93.0145 XX= 98.7262 YX= 17.5873 ZX= 60.8597 XY= 21.4234 YY= 123.5931 ZY= 4.7359 XZ= 60.2225 YZ= 8.1428 ZZ= 116.4676 Eigenvalues: 44.9481 118.9002 174.9386 3 C Isotropic = 76.4493 Anisotropy = 110.6518 XX= 74.5308 YX= -4.8733 ZX= 70.8937 XY= -9.3713 YY= 89.7817 ZY= 37.5023 XZ= 77.2493 YZ= 31.5188 ZZ= 65.0353 Eigenvalues: -13.3768 92.5075 150.2172 4 C Isotropic = 146.2399 Anisotropy = 47.5515 XX= 135.1434 YX= 11.0963 ZX= 11.3128 XY= 10.0456 YY= 169.9489 ZY= 12.6104 XZ= 7.0754 YZ= 13.0353 ZZ= 133.6274 Eigenvalues: 124.9904 135.7883 177.9409 5 C Isotropic = 145.5018 Anisotropy = 48.3130 XX= 156.8451 YX= 16.0081 ZX= 10.2078 XY= 22.4166 YY= 138.3410 ZY= 17.5080 XZ= 13.3089 YZ= 11.6432 ZZ= 141.3193 Eigenvalues: 123.0342 135.7608 177.7105 6 C Isotropic = 65.6804 Anisotropy = 88.5508 XX= 35.6203 YX= 10.4748 ZX= 73.1734 XY= 22.1680 YY= 97.4962 ZY= -7.4673 XZ= 68.3967 YZ= 2.5337 ZZ= 63.9247 Eigenvalues: -24.0754 96.4023 124.7142 7 C Isotropic = 73.7186 Anisotropy = 66.9312 XX= 109.6736 YX= -11.8570 ZX= 12.3827 XY= -5.7619 YY= 25.5970 ZY= 46.3183 XZ= 10.9290 YZ= 52.3643 ZZ= 85.8851 Eigenvalues: -3.6645 106.4809 118.3394 8 C Isotropic = 136.4981 Anisotropy = 45.1549 XX= 163.2146 YX= 0.7982 ZX= -14.3646 XY= 10.9001 YY= 131.4079 ZY= -1.4338 XZ= -8.6989 YZ= 5.8955 ZZ= 114.8718 Eigenvalues: 111.6381 131.2549 166.6014 9 C Isotropic = 124.6928 Anisotropy = 24.8236 XX= 129.2264 YX= -7.2069 ZX= 4.7120 XY= -1.0829 YY= 135.1062 ZY= 11.2467 XZ= -4.1574 YZ= 13.2909 ZZ= 109.7457 Eigenvalues: 104.6462 128.1903 141.2419 10 C Isotropic = 155.7794 Anisotropy = 30.3660 XX= 162.3818 YX= 9.0663 ZX= 7.9707 XY= 3.7897 YY= 170.8495 ZY= 2.4567 XZ= 10.3973 YZ= 6.3981 ZZ= 134.1070 Eigenvalues: 131.2318 160.0831 176.0234 11 C Isotropic = 139.5309 Anisotropy = 30.8668 XX= 155.7575 YX= 0.1954 ZX= -9.3446 XY= 9.2559 YY= 133.9479 ZY= -3.6861 XZ= -11.0570 YZ= 1.0517 ZZ= 128.8873 Eigenvalues: 125.4449 133.0390 160.1087 12 C Isotropic = 136.4468 Anisotropy = 23.2082 XX= 137.5138 YX= 13.8731 ZX= -1.7400 XY= 10.0871 YY= 140.1050 ZY= -6.6229 XZ= 3.5505 YZ= -7.0932 ZZ= 131.7217 Eigenvalues: 123.2099 134.2116 151.9190 13 C Isotropic = 138.1982 Anisotropy = 21.5163 XX= 135.8908 YX= 3.1748 ZX= 3.4582 XY= 1.5348 YY= 148.0118 ZY= 11.9359 XZ= -1.1705 YZ= 6.8602 ZZ= 130.6921 Eigenvalues: 126.5713 135.4810 152.5424 14 C Isotropic = 139.8923 Anisotropy = 47.6103 XX= 157.2851 YX= 6.0302 ZX= 17.4612 XY= 0.9361 YY= 139.6602 ZY= 15.8624 XZ= 25.7373 YZ= 18.8161 ZZ= 122.7317 Eigenvalues: 106.0708 141.9737 171.6326 15 C Isotropic = 113.6860 Anisotropy = 24.5604 XX= 119.4419 YX= -11.0596 ZX= 16.9576 XY= 4.3440 YY= 112.3489 ZY= 5.3605 XZ= 12.4363 YZ= 9.4032 ZZ= 109.2672 Eigenvalues: 95.1108 115.8876 130.0596 16 C Isotropic = 117.4372 Anisotropy = 32.7041 XX= 131.2755 YX= -7.9921 ZX= -0.6655 XY= -13.6365 YY= 123.7531 ZY= -5.5295 XZ= 0.9555 YZ= -5.6858 ZZ= 97.2832 Eigenvalues: 96.0152 117.0565 139.2400 17 C Isotropic = 47.4592 Anisotropy = 120.6455 XX= 4.7921 YX= 64.0500 ZX= 14.7427 XY= 52.0974 YY= 84.6913 ZY= 25.9108 XZ= 29.0434 YZ= 20.4682 ZZ= 52.8941 Eigenvalues: -26.7554 41.2435 127.8895 18 N Isotropic = 126.3661 Anisotropy = 52.6138 XX= 143.5753 YX= -18.6669 ZX= 23.9139 XY= -26.1649 YY= 118.9023 ZY= 40.5369 XZ= 31.7800 YZ= 38.3834 ZZ= 116.6208 Eigenvalues: 62.6144 155.0420 161.4420 19 N Isotropic = 165.7119 Anisotropy = 113.9733 XX= 217.6106 YX= -24.9186 ZX= -15.9973 XY= -5.7922 YY= 159.7593 ZY= 36.0888 XZ= -53.6027 YZ= 63.3222 ZZ= 119.7659 Eigenvalues: 82.9162 172.5255 241.6941 20 N Isotropic = 143.4140 Anisotropy = 107.1299 XX= 160.0655 YX= 49.5187 ZX= 28.2029 XY= 39.2081 YY= 103.9915 ZY= 16.8971 XZ= 47.9307 YZ= 2.9743 ZZ= 166.1850 Eigenvalues: 78.2885 137.1195 214.8339 21 O Isotropic = 328.3927 Anisotropy = 95.6958 XX= 307.5792 YX= -61.4847 ZX= 5.8289 XY= -28.1746 YY= 361.0252 ZY= -13.4901 XZ= 14.9030 YZ= -22.4759 ZZ= 316.5736 Eigenvalues: 282.1114 310.8766 392.1899 22 O Isotropic = 317.4302 Anisotropy = 26.0100 XX= 299.1567 YX= -5.4743 ZX= -0.4839 XY= 20.2675 YY= 333.2013 ZY= -7.3737 XZ= -18.1010 YZ= 9.9587 ZZ= 319.9326 Eigenvalues: 294.2111 323.3093 334.7702 23 O Isotropic = 296.9095 Anisotropy = 74.2753 XX= 297.7245 YX= -14.1973 ZX= 54.9583 XY= -4.5138 YY= 292.7225 ZY= -12.1297 XZ= 23.7548 YZ= -27.3154 ZZ= 300.2816 Eigenvalues: 257.9635 286.3388 346.4264 24 O Isotropic = 314.9529 Anisotropy = 30.5090 XX= 308.3671 YX= -29.7265 ZX= -6.0929 XY= -13.6590 YY= 317.7894 ZY= -1.2682 XZ= 23.0507 YZ= 16.1270 ZZ= 318.7023 Eigenvalues: 286.8909 322.6756 335.2922 25 O Isotropic = 325.7626 Anisotropy = 48.6207 XX= 317.0366 YX= 9.3201 ZX= -3.2568 XY= -11.1972 YY= 317.3319 ZY= -20.8339 XZ= 15.3939 YZ= -27.3164 ZZ= 342.9194 Eigenvalues: 302.4764 316.6350 358.1764 26 O Isotropic = 255.1974 Anisotropy = 101.6666 XX= 238.2592 YX= 0.0168 ZX= 25.2311 XY= -8.4681 YY= 222.2942 ZY= 9.9278 XZ= 43.6087 YZ= 33.3561 ZZ= 305.0389 Eigenvalues: 208.9617 233.6555 322.9752 27 O Isotropic = 246.1446 Anisotropy = 89.9462 XX= 226.8120 YX= -19.1960 ZX= 17.6063 XY= -26.9434 YY= 275.0765 ZY= -32.3119 XZ= 32.8947 YZ= -30.3594 ZZ= 236.5453 Eigenvalues: 205.8465 226.4786 306.1087 28 O Isotropic = -68.3864 Anisotropy = 611.8863 XX= 14.0120 YX= 186.5331 ZX= 199.0810 XY= 156.9585 YY= -308.9787 ZY= 159.9832 XZ= 213.5330 YZ= 137.6082 ZZ= 89.8074 Eigenvalues: -391.7112 -152.9859 339.5378 29 O Isotropic = 34.9292 Anisotropy = 432.0155 XX= 16.2923 YX= 105.3216 ZX= 218.8930 XY= 117.0380 YY= -28.7281 ZY= 57.0763 XZ= 194.1911 YZ= 81.1561 ZZ= 117.2234 Eigenvalues: -165.3887 -52.7633 322.9395 30 O Isotropic = -17.8047 Anisotropy = 597.1512 XX= -67.7118 YX= 139.1419 ZX= 192.7379 XY= 154.1921 YY= 174.8919 ZY= 209.0702 XZ= 161.3213 YZ= 219.5205 ZZ= -160.5942 Eigenvalues: -316.4329 -117.2773 380.2962 31 O Isotropic = 205.1091 Anisotropy = 76.4537 XX= 183.2985 YX= -16.4641 ZX= 3.7959 XY= -20.3800 YY= 221.4249 ZY= -41.4359 XZ= -3.8634 YZ= -32.4402 ZZ= 210.6038 Eigenvalues: 167.7310 191.5180 256.0782 32 O Isotropic = 192.8983 Anisotropy = 77.8362 XX= 175.0691 YX= -8.9756 ZX= 21.8206 XY= -8.2161 YY= 165.4486 ZY= -18.8558 XZ= 14.4847 YZ= -0.9659 ZZ= 238.1774 Eigenvalues: 160.4014 173.5044 244.7891 33 O Isotropic = 277.0814 Anisotropy = 37.6954 XX= 294.3210 YX= -5.0039 ZX= -8.2916 XY= -14.3844 YY= 281.1771 ZY= -21.2631 XZ= -10.3692 YZ= -37.6246 ZZ= 255.7462 Eigenvalues: 233.5500 295.4826 302.2117 34 O Isotropic = 276.8304 Anisotropy = 62.8053 XX= 275.7436 YX= -7.3156 ZX= 48.8159 XY= -25.9089 YY= 309.4754 ZY= 42.9590 XZ= 45.7031 YZ= 9.0900 ZZ= 245.2721 Eigenvalues: 202.0133 309.7773 318.7006 35 O Isotropic = 265.7371 Anisotropy = 123.5738 XX= 306.4451 YX= 20.8574 ZX= -37.5223 XY= 26.3207 YY= 253.6090 ZY= -24.1743 XZ= -66.9509 YZ= -38.2085 ZZ= 237.1573 Eigenvalues: 202.6742 246.4175 348.1196 36 O Isotropic = 222.8217 Anisotropy = 72.1578 XX= 201.9578 YX= -6.5019 ZX= 15.7309 XY= 14.1123 YY= 269.2899 ZY= 9.0364 XZ= 26.3478 YZ= 8.2404 ZZ= 197.2173 Eigenvalues: 178.2443 219.2939 270.9269 37 O Isotropic = 205.9489 Anisotropy = 90.7669 XX= 225.4899 YX= -36.6213 ZX= -30.2790 XY= -41.3323 YY= 211.8460 ZY= 3.5180 XZ= -32.8419 YZ= 2.1815 ZZ= 180.5108 Eigenvalues: 158.1141 193.2725 266.4602 38 P Isotropic = 444.0344 Anisotropy = 198.7887 XX= 397.5021 YX= 8.4389 ZX= 16.0919 XY= 18.4791 YY= 423.7638 ZY= -99.1076 XZ= 18.7017 YZ= -100.6796 ZZ= 510.8372 Eigenvalues: 349.3181 406.2248 576.5602 39 P Isotropic = 443.7372 Anisotropy = 244.7169 XX= 377.8302 YX= -7.7192 ZX= 26.3451 XY= -7.4662 YY= 347.9820 ZY= 10.4673 XZ= 9.7285 YZ= -1.2657 ZZ= 605.3996 Eigenvalues: 345.8621 378.4678 606.8819 40 H Isotropic = 28.2690 Anisotropy = 10.0767 XX= 31.2262 YX= 3.7053 ZX= 3.1195 XY= 3.6017 YY= 30.2316 ZY= -0.1585 XZ= 3.7790 YZ= -0.1506 ZZ= 23.3492 Eigenvalues: 21.7759 28.0443 34.9868 41 H Isotropic = 29.9583 Anisotropy = 10.5873 XX= 29.2006 YX= -3.8493 ZX= -3.0119 XY= -4.4665 YY= 33.3679 ZY= 3.3354 XZ= -1.3949 YZ= 1.5474 ZZ= 27.3064 Eigenvalues: 25.8326 27.0258 37.0165 42 H Isotropic = 30.5024 Anisotropy = 8.6013 XX= 29.1821 YX= -1.4311 ZX= -0.4386 XY= -0.5153 YY= 31.9714 ZY= -5.2195 XZ= -1.5507 YZ= -4.7962 ZZ= 30.3535 Eigenvalues: 25.5579 29.7126 36.2366 43 H Isotropic = 26.3129 Anisotropy = 4.3372 XX= 26.9783 YX= -2.1169 ZX= -1.7532 XY= -1.5182 YY= 26.8731 ZY= -0.1585 XZ= -1.8507 YZ= 0.2179 ZZ= 25.0875 Eigenvalues: 23.6798 26.0546 29.2044 44 H Isotropic = 24.8328 Anisotropy = 6.5416 XX= 25.9672 YX= -2.8329 ZX= -2.5342 XY= -2.3343 YY= 25.3540 ZY= 0.3010 XZ= -2.7134 YZ= 0.7423 ZZ= 23.1771 Eigenvalues: 21.3418 23.9626 29.1938 45 H Isotropic = 28.0638 Anisotropy = 6.0269 XX= 25.6864 YX= 0.0199 ZX= 4.3290 XY= -0.7034 YY= 28.5033 ZY= 0.5383 XZ= 2.9392 YZ= -0.6133 ZZ= 30.0016 Eigenvalues: 23.6019 28.5077 32.0817 46 H Isotropic = 27.8194 Anisotropy = 7.8711 XX= 32.9754 YX= -1.2714 ZX= -1.0450 XY= 0.7912 YY= 29.2010 ZY= -0.1046 XZ= -0.7735 YZ= 1.2987 ZZ= 21.2819 Eigenvalues: 21.1702 29.2212 33.0669 47 H Isotropic = 28.2007 Anisotropy = 8.8040 XX= 33.6159 YX= 2.0013 ZX= -0.1097 XY= 1.2976 YY= 27.6305 ZY= 4.4995 XZ= -1.2299 YZ= 4.5443 ZZ= 23.3558 Eigenvalues: 20.3323 30.1998 34.0700 48 H Isotropic = 27.0363 Anisotropy = 9.9267 XX= 32.4663 YX= 0.9138 ZX= 2.8895 XY= 1.6246 YY= 22.9408 ZY= -1.6738 XZ= 3.2558 YZ= -4.4939 ZZ= 25.7018 Eigenvalues: 20.3018 27.1530 33.6541 49 H Isotropic = 28.4114 Anisotropy = 5.6293 XX= 28.8973 YX= -0.1877 ZX= -3.5140 XY= -1.4357 YY= 26.9736 ZY= 0.5715 XZ= -1.9921 YZ= 1.1585 ZZ= 29.3633 Eigenvalues: 26.3670 26.7029 32.1642 50 H Isotropic = 27.8645 Anisotropy = 6.0382 XX= 29.7857 YX= -0.7396 ZX= 2.0224 XY= -0.7223 YY= 27.3394 ZY= -4.0151 XZ= 1.4618 YZ= -3.0445 ZZ= 26.4685 Eigenvalues: 23.2378 28.4658 31.8900 51 H Isotropic = 28.0609 Anisotropy = 3.7640 XX= 29.6816 YX= -2.2074 ZX= -0.5797 XY= -0.9552 YY= 25.6290 ZY= 0.6003 XZ= -0.8469 YZ= -0.0440 ZZ= 28.8720 Eigenvalues: 25.0847 28.5276 30.5702 52 H Isotropic = 28.5159 Anisotropy = 2.9368 XX= 29.2998 YX= 1.0827 ZX= 0.2407 XY= -0.8295 YY= 26.3133 ZY= -0.9242 XZ= 0.9844 YZ= -1.1163 ZZ= 29.9346 Eigenvalues: 26.0215 29.0524 30.4738 53 H Isotropic = 28.0722 Anisotropy = 6.1739 XX= 28.5426 YX= -0.7388 ZX= -4.1528 XY= 0.3780 YY= 28.5029 ZY= 1.1134 XZ= -3.4029 YZ= 2.5381 ZZ= 27.1712 Eigenvalues: 23.6601 28.3685 32.1881 54 H Isotropic = 28.8878 Anisotropy = 2.5898 XX= 28.4089 YX= 1.3865 ZX= -0.2957 XY= 1.1902 YY= 27.7773 ZY= 0.6319 XZ= -0.7954 YZ= 0.1408 ZZ= 30.4772 Eigenvalues: 26.6588 29.3903 30.6143 55 H Isotropic = 26.4545 Anisotropy = 5.9078 XX= 25.8678 YX= 3.6955 ZX= -1.9032 XY= 1.6860 YY= 27.9032 ZY= -1.9925 XZ= -0.5988 YZ= -0.5019 ZZ= 25.5925 Eigenvalues: 23.9199 25.0505 30.3930 56 H Isotropic = 26.7226 Anisotropy = 5.6973 XX= 29.0982 YX= -0.5272 ZX= -3.1125 XY= -1.0173 YY= 26.8942 ZY= -2.0683 XZ= -2.8938 YZ= -1.4567 ZZ= 24.1753 Eigenvalues: 21.9981 27.6488 30.5208 57 H Isotropic = 27.5857 Anisotropy = 3.0371 XX= 28.8798 YX= 1.2677 ZX= 0.5438 XY= 1.7145 YY= 26.1073 ZY= -0.0741 XZ= 0.1873 YZ= 0.3284 ZZ= 27.7699 Eigenvalues: 25.4572 27.6893 29.6104 58 H Isotropic = 25.8548 Anisotropy = 7.6814 XX= 25.7316 YX= 1.3645 ZX= -3.2103 XY= 0.6789 YY= 26.4209 ZY= -3.4589 XZ= -2.6147 YZ= -3.6981 ZZ= 25.4118 Eigenvalues: 21.5824 25.0062 30.9757 59 H Isotropic = 28.0899 Anisotropy = 5.6446 XX= 28.0228 YX= -3.4308 ZX= -0.4434 XY= -2.7197 YY= 26.6201 ZY= -3.0736 XZ= -1.7553 YZ= -3.2874 ZZ= 29.6270 Eigenvalues: 22.6836 29.7333 31.8530 60 H Isotropic = 32.4997 Anisotropy = 22.8564 XX= 29.8160 YX= -7.3349 ZX= 3.4803 XY= -7.9435 YY= 43.8427 ZY= -2.5462 XZ= 3.6880 YZ= -2.0916 ZZ= 23.8404 Eigenvalues: 22.0763 27.6855 47.7374 61 H Isotropic = 30.7764 Anisotropy = 19.1143 XX= 33.8705 YX= 6.5033 ZX= -0.1587 XY= 6.7717 YY= 37.6323 ZY= 5.3372 XZ= 0.9217 YZ= 5.0844 ZZ= 20.8264 Eigenvalues: 19.1744 29.6355 43.5193 62 H Isotropic = 32.2850 Anisotropy = 18.5631 XX= 31.5829 YX= -4.5959 ZX= 3.0809 XY= -3.6927 YY= 36.0205 ZY= -9.0253 XZ= 4.2524 YZ= -9.1798 ZZ= 29.2515 Eigenvalues: 22.8665 29.3281 44.6603 63 H Isotropic = 31.2714 Anisotropy = 17.7390 XX= 32.6050 YX= -5.2824 ZX= 2.9053 XY= -4.9826 YY= 40.5561 ZY= 0.7943 XZ= 2.4187 YZ= 0.1731 ZZ= 20.6532 Eigenvalues: 19.9606 30.7562 43.0975 64 H Isotropic = 32.2469 Anisotropy = 18.8555 XX= 30.8374 YX= -1.0945 ZX= 9.2408 XY= -1.3936 YY= 29.9659 ZY= -5.0590 XZ= 10.4209 YZ= -3.9596 ZZ= 35.9375 Eigenvalues: 22.7335 29.1900 44.8173 65 H Isotropic = 24.6856 Anisotropy = 26.5944 XX= 27.9164 YX= 13.1799 ZX= -1.6683 XY= 14.3601 YY= 29.2859 ZY= 0.4121 XZ= 0.7600 YZ= 2.7435 ZZ= 16.8544 Eigenvalues: 14.0835 17.5580 42.4152 66 H Isotropic = 27.8222 Anisotropy = 19.6494 XX= 40.1499 YX= -3.5975 ZX= -0.5084 XY= -3.2107 YY= 25.8390 ZY= -1.6478 XZ= -0.8349 YZ= -1.7209 ZZ= 17.4777 Eigenvalues: 17.0732 25.4715 40.9218 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.93304 -76.92818 -19.16977 -19.16490 -19.15986 Alpha occ. eigenvalues -- -19.14940 -19.14056 -19.13883 -19.13563 -19.12742 Alpha occ. eigenvalues -- -19.12710 -19.12528 -19.11941 -19.11763 -19.11592 Alpha occ. eigenvalues -- -19.11275 -19.09677 -19.07203 -19.07008 -14.40687 Alpha occ. eigenvalues -- -14.38118 -14.37868 -10.33980 -10.31692 -10.31104 Alpha occ. eigenvalues -- -10.29765 -10.28208 -10.26100 -10.26024 -10.25778 Alpha occ. eigenvalues -- -10.25233 -10.24545 -10.24533 -10.24185 -10.24180 Alpha occ. eigenvalues -- -10.24056 -10.23863 -10.19668 -10.18838 -6.72431 Alpha occ. eigenvalues -- -6.71857 -4.85769 -4.85683 -4.85517 -4.85169 Alpha occ. eigenvalues -- -4.85099 -4.85011 -1.15934 -1.13006 -1.12579 Alpha occ. eigenvalues -- -1.10686 -1.10565 -1.09978 -1.09023 -1.08889 Alpha occ. eigenvalues -- -1.07034 -1.06645 -1.06240 -1.05820 -1.05439 Alpha occ. eigenvalues -- -1.05219 -1.04442 -1.02133 -0.98948 -0.98351 Alpha occ. eigenvalues -- -0.98282 -0.96365 -0.84345 -0.83726 -0.83125 Alpha occ. eigenvalues -- -0.81955 -0.79561 -0.77745 -0.74010 -0.73578 Alpha occ. eigenvalues -- -0.71743 -0.70149 -0.68019 -0.66504 -0.66037 Alpha occ. eigenvalues -- -0.64320 -0.63814 -0.62587 -0.62082 -0.60876 Alpha occ. eigenvalues -- -0.60316 -0.58533 -0.57585 -0.57498 -0.56921 Alpha occ. eigenvalues -- -0.56537 -0.54835 -0.54418 -0.54157 -0.53704 Alpha occ. eigenvalues -- -0.53086 -0.52745 -0.52666 -0.51777 -0.50722 Alpha occ. eigenvalues -- -0.50021 -0.49452 -0.49230 -0.48222 -0.47890 Alpha occ. eigenvalues -- -0.47404 -0.47011 -0.46659 -0.46466 -0.46089 Alpha occ. eigenvalues -- -0.45803 -0.45039 -0.44743 -0.44630 -0.43715 Alpha occ. eigenvalues -- -0.43008 -0.42870 -0.42315 -0.42262 -0.42137 Alpha occ. eigenvalues -- -0.41949 -0.41438 -0.41009 -0.39961 -0.39336 Alpha occ. eigenvalues -- -0.39250 -0.38541 -0.38047 -0.37963 -0.37167 Alpha occ. eigenvalues -- -0.36932 -0.36483 -0.36037 -0.35701 -0.35232 Alpha occ. eigenvalues -- -0.34845 -0.34442 -0.34078 -0.33819 -0.33474 Alpha occ. eigenvalues -- -0.31764 -0.31371 -0.30853 -0.30454 -0.30145 Alpha occ. eigenvalues -- -0.29315 -0.29310 -0.29076 -0.28926 -0.28818 Alpha occ. eigenvalues -- -0.28601 -0.28462 -0.28365 -0.27611 -0.27544 Alpha occ. eigenvalues -- -0.27323 -0.26567 -0.24925 Alpha virt. eigenvalues -- -0.02888 0.00340 0.01637 0.06059 0.06664 Alpha virt. eigenvalues -- 0.07811 0.08588 0.09736 0.10252 0.10376 Alpha virt. eigenvalues -- 0.10700 0.10949 0.11626 0.12740 0.12866 Alpha virt. eigenvalues -- 0.13204 0.13346 0.13681 0.14141 0.14567 Alpha virt. eigenvalues -- 0.14721 0.15225 0.15589 0.15920 0.16431 Alpha virt. eigenvalues -- 0.16884 0.17383 0.17443 0.17799 0.18044 Alpha virt. eigenvalues -- 0.18422 0.18711 0.18809 0.19160 0.19483 Alpha virt. eigenvalues -- 0.19779 0.20252 0.20548 0.21581 0.21646 Alpha virt. eigenvalues -- 0.21932 0.22245 0.23060 0.23250 0.23443 Alpha virt. eigenvalues -- 0.23608 0.23977 0.24041 0.24470 0.25037 Alpha virt. eigenvalues -- 0.26367 0.26515 0.27292 0.27322 0.28790 Alpha virt. eigenvalues -- 0.29400 0.29724 0.30113 0.30564 0.31923 Alpha virt. eigenvalues -- 0.32129 0.33025 0.33869 0.34606 0.36039 Alpha virt. eigenvalues -- 0.36376 0.37777 0.39549 0.43313 0.43978 Alpha virt. eigenvalues -- 0.44171 0.47680 0.48087 0.50593 0.51748 Alpha virt. eigenvalues -- 0.53052 0.53956 0.54497 0.58166 0.59816 Alpha virt. eigenvalues -- 0.63962 0.65435 0.65801 0.66233 0.67160 Alpha virt. eigenvalues -- 0.67213 0.67958 0.68482 0.69058 0.69656 Alpha virt. eigenvalues -- 0.70464 0.70844 0.71354 0.72147 0.72393 Alpha virt. eigenvalues -- 0.72794 0.73037 0.73753 0.73956 0.75157 Alpha virt. eigenvalues -- 0.75411 0.76037 0.76561 0.76844 0.77178 Alpha virt. eigenvalues -- 0.78101 0.78339 0.78867 0.79077 0.79357 Alpha virt. eigenvalues -- 0.79745 0.80584 0.81626 0.82269 0.83158 Alpha virt. eigenvalues -- 0.84149 0.85153 0.85815 0.86336 0.86947 Alpha virt. eigenvalues -- 0.87415 0.87889 0.88629 0.90031 0.92027 Alpha virt. eigenvalues -- 0.93148 0.93492 0.94852 0.95133 0.96441 Alpha virt. eigenvalues -- 0.96664 0.97137 0.97994 0.99241 1.00318 Alpha virt. eigenvalues -- 1.00443 1.00900 1.01640 1.02112 1.02487 Alpha virt. eigenvalues -- 1.03711 1.03839 1.04423 1.05343 1.05787 Alpha virt. eigenvalues -- 1.06434 1.07149 1.07463 1.07996 1.08201 Alpha virt. eigenvalues -- 1.09332 1.09832 1.10014 1.10408 1.11531 Alpha virt. eigenvalues -- 1.12081 1.12365 1.12505 1.12986 1.13385 Alpha virt. eigenvalues -- 1.14069 1.14824 1.15145 1.16836 1.20192 Alpha virt. eigenvalues -- 1.20898 1.25430 1.26176 1.26604 1.27385 Alpha virt. eigenvalues -- 1.31889 1.33278 1.37010 1.38823 1.41583 Alpha virt. eigenvalues -- 1.44580 1.47154 1.47743 1.49868 1.51573 Alpha virt. eigenvalues -- 1.52809 1.53077 1.53298 1.55009 1.55306 Alpha virt. eigenvalues -- 1.56426 1.56880 1.57243 1.58193 1.58495 Alpha virt. eigenvalues -- 1.58644 1.59069 1.59728 1.60043 1.60527 Alpha virt. eigenvalues -- 1.61095 1.61745 1.61893 1.62828 1.63297 Alpha virt. eigenvalues -- 1.63619 1.64146 1.65072 1.65344 1.65606 Alpha virt. eigenvalues -- 1.65874 1.66117 1.67090 1.67458 1.68380 Alpha virt. eigenvalues -- 1.69153 1.69955 1.71174 1.72354 1.72821 Alpha virt. eigenvalues -- 1.73272 1.74022 1.74903 1.75252 1.75685 Alpha virt. eigenvalues -- 1.75975 1.77271 1.78234 1.80938 1.81515 Alpha virt. eigenvalues -- 1.82617 1.84904 1.86016 1.86393 1.90131 Alpha virt. eigenvalues -- 1.91075 1.92994 1.94273 1.95053 1.96789 Alpha virt. eigenvalues -- 1.97564 1.98126 1.99320 1.99750 2.00929 Alpha virt. eigenvalues -- 2.02349 2.03175 2.03299 2.03479 2.04997 Alpha virt. eigenvalues -- 2.06595 2.07967 2.08387 2.08474 2.09644 Alpha virt. eigenvalues -- 2.09798 2.10298 2.10676 2.11254 2.12059 Alpha virt. eigenvalues -- 2.12640 2.13118 2.14311 2.15129 2.15779 Alpha virt. eigenvalues -- 2.16884 2.18412 2.19294 2.20028 2.21324 Alpha virt. eigenvalues -- 2.22330 2.22850 2.24017 2.24907 2.26086 Alpha virt. eigenvalues -- 2.27069 2.28116 2.30144 2.30315 2.31507 Alpha virt. eigenvalues -- 2.32901 2.35071 2.36273 2.37898 2.38276 Alpha virt. eigenvalues -- 2.40265 2.40781 2.42096 2.43263 2.44765 Alpha virt. eigenvalues -- 2.45589 2.47694 2.47883 2.48570 2.49378 Alpha virt. eigenvalues -- 2.49864 2.50593 2.52564 2.55644 2.56237 Alpha virt. eigenvalues -- 2.57975 2.60476 2.61170 2.62190 2.63029 Alpha virt. eigenvalues -- 2.63278 2.63570 2.64236 2.65481 2.66151 Alpha virt. eigenvalues -- 2.66438 2.67448 2.67917 2.69587 2.70569 Alpha virt. eigenvalues -- 2.71342 2.71922 2.72655 2.76850 2.77827 Alpha virt. eigenvalues -- 2.78276 2.79654 2.79903 2.81360 2.81631 Alpha virt. eigenvalues -- 2.82755 2.82974 2.84763 2.86028 2.86687 Alpha virt. eigenvalues -- 2.89144 2.91178 2.91693 2.98185 3.01669 Alpha virt. eigenvalues -- 3.05266 3.08967 3.15371 3.19818 3.23666 Alpha virt. eigenvalues -- 3.24716 3.26017 3.32549 3.34185 3.38025 Alpha virt. eigenvalues -- 3.39328 3.41226 3.44823 3.46961 3.48448 Alpha virt. eigenvalues -- 3.51068 3.60370 3.62748 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.498580 2 C -0.282759 3 C 0.238028 4 C -0.001768 5 C -0.036393 6 C 0.679699 7 C 0.997572 8 C 0.022027 9 C 0.035500 10 C -0.098396 11 C 0.087941 12 C 0.023229 13 C 0.075173 14 C 0.030833 15 C 0.346610 16 C 0.409568 17 C 0.659216 18 N -0.762045 19 N -0.631612 20 N -0.841326 21 O -0.485003 22 O -0.485250 23 O -0.459046 24 O -0.484035 25 O -0.461190 26 O -0.514088 27 O -0.491386 28 O -0.502375 29 O -0.513464 30 O -0.542751 31 O -0.516736 32 O -0.479277 33 O -0.535135 34 O -0.508169 35 O -0.552167 36 O -0.600286 37 O -0.642752 38 P 1.249838 39 P 1.230424 40 H 0.247736 41 H 0.197460 42 H 0.140006 43 H 0.182268 44 H 0.207838 45 H 0.147079 46 H 0.163958 47 H 0.166425 48 H 0.213938 49 H 0.189169 50 H 0.198501 51 H 0.245621 52 H 0.172309 53 H 0.161245 54 H 0.148963 55 H 0.200789 56 H 0.198597 57 H 0.168169 58 H 0.291468 59 H 0.252648 60 H 0.266447 61 H 0.275294 62 H 0.259864 63 H 0.270238 64 H 0.260008 65 H 0.313617 66 H 0.300677 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086622 2 C -0.100491 3 C 0.445867 4 C 0.309270 5 C 0.343970 6 C 0.679699 7 C 0.997572 8 C 0.211196 9 C 0.234001 10 C 0.147225 11 C 0.260250 12 C 0.184474 13 C 0.224135 14 C 0.231622 15 C 0.545206 16 C 0.577737 17 C 0.659216 18 N -0.470578 19 N -0.378964 20 N -0.841326 21 O -0.218557 22 O -0.209956 23 O -0.199182 24 O -0.213797 25 O -0.201182 26 O -0.200472 27 O -0.190710 28 O -0.502375 29 O -0.513464 30 O -0.542751 31 O -0.516736 32 O -0.479277 33 O -0.535135 34 O -0.508169 35 O -0.552167 36 O -0.600286 37 O -0.642752 38 P 1.249838 39 P 1.230424 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 32582.9366 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6121 Y= -0.1897 Z= -0.8649 Tot= 5.6815 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C17H27N3O17P2\MILO\22-Oct-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\uridine_5_diphos pho_N_acetlyglucosamine_154007\\0,1\C,0,1.0867914709,2.3570279478,-3.0 982817062\C,0,6.9342349874,-3.8078439517,0.6768836918\C,0,5.8125246657 ,-4.1560711812,1.3409542141\C,0,-6.5908032165,3.0817371897,-1.01321023 21\C,0,0.9474016772,-1.7845425109,1.8136680831\C,0,7.1993648303,-2.408 6443622,0.3803315589\C,0,5.0238674565,-1.8760599636,1.5398631725\C,0,- 5.173937463,3.4768884629,-1.3946941352\C,0,1.3664258708,-3.1985439608, 2.1941637351\C,0,-2.6738460066,2.8291003157,-2.7586815302\C,0,-5.01107 68596,3.8074397758,-2.8845733305\C,0,1.6849054453,-3.393810084,3.69403 3897\C,0,-3.5293891545,4.0141155872,-3.2307001749\C,0,3.1891813041,-3. 1052397967,3.7298287595\C,0,3.631120853,-3.7528312816,2.3978732077\C,0 ,-2.9692658943,2.5838660244,-1.2747427844\C,0,-0.3814741455,2.02425683 15,-3.2129424956\N,0,6.1821468995,-1.5543367797,0.8592236097\N,0,-1.25 61427533,3.0677147789,-3.0092586452\N,0,4.8751947743,-3.2482796128,1.8 037336996\O,0,-6.5707479192,2.7179114865,0.3639122838\O,0,-5.763039546 2,4.9724131804,-3.1720039452\O,0,1.5017231547,-4.7449530018,4.08767789 59\O,0,-3.4733468778,4.2016506828,-4.6365662164\O,0,3.8259763755,-3.66 5800724,4.8575067238\O,0,-0.6639924387,-1.1138923312,-1.5914254591\O,0 ,-3.8412625265,0.3046263076,0.9037040338\O,0,8.1642079345,-1.952655053 6,-0.2094029245\O,0,4.2225719491,-1.0257112646,1.896576166\O,0,-0.7852 365318,0.8889786626,-3.47012348\O,0,0.7514621267,0.675688163,-0.294050 5096\O,0,-2.1007027059,2.1269658638,1.6403257361\O,0,-4.3505308521,2.3 506216282,-1.0911143121\O,0,2.5621687529,-3.5843510407,1.4876812148\O, 0,0.4401456724,-1.8445851883,0.4593074162\O,0,-2.3139626463,1.41591106 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Job cpu time: 0 days 0 hours 5 minutes 53.4 seconds. File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 20:09:12 2006.