Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19961.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19962. 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 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------- UDPglucuronate_3467 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.7456 -2.7717 1.6824 P 0.4396 -0.712 2.8459 O -0.6381 -1.6613 2.6063 O -0.5689 -2.3321 0.3007 O -0.1679 0.4572 3.474 O 0.202 -3.7952 2.057 O 1.1156 -0.2991 1.6352 O 0.063 2.7378 1.8401 O 0.5775 -1.8129 -5.4331 O -0.9305 -3.5314 -3.9635 O -3.4572 1.9176 1.1401 O -1.7985 4.7201 2.821 O -4.0874 1.435 5.3835 O 1.0418 -1.3618 -1.9383 O -1.5811 2.0582 4.1838 O -2.0739 -3.3042 1.8475 O 1.4097 -1.2619 3.756 O -4.9307 1.9775 3.5761 O 3.8872 -2.1093 -2.7748 O 6.1295 1.5384 -3.2041 N 2.6452 -0.2545 -3.2412 N 4.9513 -0.2894 -3.0679 C -0.3271 -3.0791 -0.7827 C -1.267 1.1417 3.1135 C 1.3731 -0.9014 -3.2585 C -0.0933 -2.2296 -2.0544 C -1.1104 1.9265 1.7793 C 1.1465 -2.1423 -4.1671 C 0.2478 -3.064 -3.3102 C -2.3743 2.7779 1.4962 C -2.7529 3.6622 2.7174 C -2.7861 2.8514 4.0537 C -3.9786 2.0625 4.3365 C 3.7966 -0.9168 -3.0324 C 5.0282 1.0094 -3.2142 C 2.7216 1.0801 -3.3847 C 3.8932 1.7488 -3.3684 H 0.2747 -4.0434 2.8974 H 1.6559 0.395 1.6369 H 0.1363 3.16 0.9588 H 1.277 -1.3148 -5.9057 H -1.3967 -4.0711 -3.2899 H -3.1201 1.3516 0.4134 H -2.0976 5.2734 3.5726 H -3.4491 1.4487 5.9892 H 5.7433 -0.7807 -2.9801 H -1.1728 -3.7488 -0.9686 H 0.5681 -3.6875 -0.621 H -2.107 0.4413 3.0302 H 0.5741 -0.197 -3.5355 H -0.9916 -1.6238 -2.2306 H -0.9674 1.2292 0.9498 H 2.0728 -2.6703 -4.4023 H 0.826 -3.9503 -3.0288 H -2.1956 3.4081 0.6209 H -3.7141 4.1497 2.5338 H -2.7473 3.5799 4.8683 H 1.9055 1.6394 -3.4977 H 3.9253 2.739 -3.4614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4485 estimate D2E/DX2 ! ! R2 R(1,4) 1.4607 estimate D2E/DX2 ! ! R3 R(1,6) 1.4442 estimate D2E/DX2 ! ! R4 R(1,16) 1.4406 estimate D2E/DX2 ! ! R5 R(2,3) 1.456 estimate D2E/DX2 ! ! R6 R(2,5) 1.4597 estimate D2E/DX2 ! ! R7 R(2,7) 1.4468 estimate D2E/DX2 ! ! R8 R(2,17) 1.4394 estimate D2E/DX2 ! ! R9 R(4,23) 1.338 estimate D2E/DX2 ! ! R10 R(5,24) 1.3441 estimate D2E/DX2 ! ! R11 R(6,38) 0.8793 estimate D2E/DX2 ! ! R12 R(7,39) 0.8796 estimate D2E/DX2 ! ! R13 R(8,27) 1.4279 estimate D2E/DX2 ! ! R14 R(8,40) 0.98 estimate D2E/DX2 ! ! R15 R(9,28) 1.4265 estimate D2E/DX2 ! ! R16 R(9,41) 0.9802 estimate D2E/DX2 ! ! R17 R(10,29) 1.4261 estimate D2E/DX2 ! ! R18 R(10,42) 0.981 estimate D2E/DX2 ! ! R19 R(11,30) 1.4281 estimate D2E/DX2 ! ! R20 R(11,43) 0.9809 estimate D2E/DX2 ! ! R21 R(12,31) 1.4286 estimate D2E/DX2 ! ! R22 R(12,44) 0.9801 estimate D2E/DX2 ! ! R23 R(13,33) 1.2255 estimate D2E/DX2 ! ! R24 R(13,45) 0.88 estimate D2E/DX2 ! ! R25 R(14,25) 1.4369 estimate D2E/DX2 ! ! R26 R(14,26) 1.4335 estimate D2E/DX2 ! ! R27 R(15,24) 1.4437 estimate D2E/DX2 ! ! R28 R(15,32) 1.4485 estimate D2E/DX2 ! ! R29 R(18,33) 1.2214 estimate D2E/DX2 ! ! R30 R(19,34) 1.2234 estimate D2E/DX2 ! ! R31 R(20,35) 1.2218 estimate D2E/DX2 ! ! R32 R(21,25) 1.4272 estimate D2E/DX2 ! ! R33 R(21,34) 1.3446 estimate D2E/DX2 ! ! R34 R(21,36) 1.3445 estimate D2E/DX2 ! ! R35 R(22,34) 1.3146 estimate D2E/DX2 ! ! R36 R(22,35) 1.3093 estimate D2E/DX2 ! ! R37 R(22,46) 0.9361 estimate D2E/DX2 ! ! R38 R(23,26) 1.5471 estimate D2E/DX2 ! ! R39 R(23,47) 1.0947 estimate D2E/DX2 ! ! R40 R(23,48) 1.0944 estimate D2E/DX2 ! ! R41 R(24,27) 1.5558 estimate D2E/DX2 ! ! R42 R(24,49) 1.0969 estimate D2E/DX2 ! ! R43 R(25,28) 1.5546 estimate D2E/DX2 ! ! R44 R(25,50) 1.1006 estimate D2E/DX2 ! ! R45 R(26,29) 1.5458 estimate D2E/DX2 ! ! R46 R(26,51) 1.0977 estimate D2E/DX2 ! ! R47 R(27,30) 1.55 estimate D2E/DX2 ! ! R48 R(27,52) 1.093 estimate D2E/DX2 ! ! R49 R(28,29) 1.5464 estimate D2E/DX2 ! ! R50 R(28,53) 1.0918 estimate D2E/DX2 ! ! R51 R(29,54) 1.095 estimate D2E/DX2 ! ! R52 R(30,31) 1.5546 estimate D2E/DX2 ! ! R53 R(30,55) 1.0933 estimate D2E/DX2 ! ! R54 R(31,32) 1.5634 estimate D2E/DX2 ! ! R55 R(31,56) 1.0933 estimate D2E/DX2 ! ! R56 R(32,33) 1.4575 estimate D2E/DX2 ! ! R57 R(32,57) 1.0935 estimate D2E/DX2 ! ! R58 R(35,37) 1.3633 estimate D2E/DX2 ! ! R59 R(36,37) 1.3491 estimate D2E/DX2 ! ! R60 R(36,58) 0.9958 estimate D2E/DX2 ! ! R61 R(37,59) 0.9951 estimate D2E/DX2 ! ! A1 A(3,1,4) 111.3252 estimate D2E/DX2 ! ! A2 A(3,1,6) 109.2161 estimate D2E/DX2 ! ! A3 A(3,1,16) 106.1826 estimate D2E/DX2 ! ! A4 A(4,1,6) 112.2879 estimate D2E/DX2 ! ! A5 A(4,1,16) 109.342 estimate D2E/DX2 ! ! A6 A(6,1,16) 108.2587 estimate D2E/DX2 ! ! A7 A(3,2,5) 106.5589 estimate D2E/DX2 ! ! A8 A(3,2,7) 113.2157 estimate D2E/DX2 ! ! A9 A(3,2,17) 110.7211 estimate D2E/DX2 ! ! A10 A(5,2,7) 109.0229 estimate D2E/DX2 ! ! A11 A(5,2,17) 108.3274 estimate D2E/DX2 ! ! A12 A(7,2,17) 108.8585 estimate D2E/DX2 ! ! A13 A(1,3,2) 131.2764 estimate D2E/DX2 ! ! A14 A(1,4,23) 128.2999 estimate D2E/DX2 ! ! A15 A(2,5,24) 129.2613 estimate D2E/DX2 ! ! A16 A(1,6,38) 120.145 estimate D2E/DX2 ! ! A17 A(2,7,39) 120.7027 estimate D2E/DX2 ! ! A18 A(27,8,40) 105.5437 estimate D2E/DX2 ! ! A19 A(28,9,41) 105.1049 estimate D2E/DX2 ! ! A20 A(29,10,42) 104.9762 estimate D2E/DX2 ! ! A21 A(30,11,43) 105.7681 estimate D2E/DX2 ! ! A22 A(31,12,44) 105.6526 estimate D2E/DX2 ! ! A23 A(33,13,45) 121.0412 estimate D2E/DX2 ! ! A24 A(25,14,26) 107.5851 estimate D2E/DX2 ! ! A25 A(24,15,32) 117.5196 estimate D2E/DX2 ! ! A26 A(25,21,34) 122.8102 estimate D2E/DX2 ! ! A27 A(25,21,36) 119.9525 estimate D2E/DX2 ! ! A28 A(34,21,36) 117.1847 estimate D2E/DX2 ! ! A29 A(34,22,35) 121.873 estimate D2E/DX2 ! ! A30 A(34,22,46) 119.3481 estimate D2E/DX2 ! ! A31 A(35,22,46) 118.7774 estimate D2E/DX2 ! ! A32 A(4,23,26) 112.7265 estimate D2E/DX2 ! ! A33 A(4,23,47) 109.8437 estimate D2E/DX2 ! ! A34 A(4,23,48) 109.7892 estimate D2E/DX2 ! ! A35 A(26,23,47) 108.2453 estimate D2E/DX2 ! ! A36 A(26,23,48) 107.6433 estimate D2E/DX2 ! ! A37 A(47,23,48) 108.478 estimate D2E/DX2 ! ! A38 A(5,24,15) 107.6004 estimate D2E/DX2 ! ! A39 A(5,24,27) 113.8659 estimate D2E/DX2 ! ! A40 A(5,24,49) 108.7486 estimate D2E/DX2 ! ! A41 A(15,24,27) 109.721 estimate D2E/DX2 ! ! A42 A(15,24,49) 107.1612 estimate D2E/DX2 ! ! A43 A(27,24,49) 109.5156 estimate D2E/DX2 ! ! A44 A(14,25,21) 109.8523 estimate D2E/DX2 ! ! A45 A(14,25,28) 104.3374 estimate D2E/DX2 ! ! A46 A(14,25,50) 105.6005 estimate D2E/DX2 ! ! A47 A(21,25,28) 119.9204 estimate D2E/DX2 ! ! A48 A(21,25,50) 111.1014 estimate D2E/DX2 ! ! A49 A(28,25,50) 104.9488 estimate D2E/DX2 ! ! A50 A(14,26,23) 112.6739 estimate D2E/DX2 ! ! A51 A(14,26,29) 102.5815 estimate D2E/DX2 ! ! A52 A(14,26,51) 109.0804 estimate D2E/DX2 ! ! A53 A(23,26,29) 113.8739 estimate D2E/DX2 ! ! A54 A(23,26,51) 108.1377 estimate D2E/DX2 ! ! A55 A(29,26,51) 110.3686 estimate D2E/DX2 ! ! A56 A(8,27,24) 109.4399 estimate D2E/DX2 ! ! A57 A(8,27,30) 111.4556 estimate D2E/DX2 ! ! A58 A(8,27,52) 106.695 estimate D2E/DX2 ! ! A59 A(24,27,30) 110.5874 estimate D2E/DX2 ! ! A60 A(24,27,52) 110.0088 estimate D2E/DX2 ! ! A61 A(30,27,52) 108.5716 estimate D2E/DX2 ! ! A62 A(9,28,25) 113.111 estimate D2E/DX2 ! ! A63 A(9,28,29) 113.4269 estimate D2E/DX2 ! ! A64 A(9,28,53) 105.0037 estimate D2E/DX2 ! ! A65 A(25,28,29) 103.686 estimate D2E/DX2 ! ! A66 A(25,28,53) 112.8454 estimate D2E/DX2 ! ! A67 A(29,28,53) 108.9152 estimate D2E/DX2 ! ! A68 A(10,29,26) 111.5156 estimate D2E/DX2 ! ! A69 A(10,29,28) 114.9404 estimate D2E/DX2 ! ! A70 A(10,29,54) 106.7824 estimate D2E/DX2 ! ! A71 A(26,29,28) 104.8725 estimate D2E/DX2 ! ! A72 A(26,29,54) 110.1599 estimate D2E/DX2 ! ! A73 A(28,29,54) 108.5392 estimate D2E/DX2 ! ! A74 A(11,30,27) 109.4482 estimate D2E/DX2 ! ! A75 A(11,30,31) 110.7244 estimate D2E/DX2 ! ! A76 A(11,30,55) 105.7564 estimate D2E/DX2 ! ! A77 A(27,30,31) 111.566 estimate D2E/DX2 ! ! A78 A(27,30,55) 109.2433 estimate D2E/DX2 ! ! A79 A(31,30,55) 109.9285 estimate D2E/DX2 ! ! A80 A(12,31,30) 108.3918 estimate D2E/DX2 ! ! A81 A(12,31,32) 109.6489 estimate D2E/DX2 ! ! A82 A(12,31,56) 105.6252 estimate D2E/DX2 ! ! A83 A(30,31,32) 112.4337 estimate D2E/DX2 ! ! A84 A(30,31,56) 109.6239 estimate D2E/DX2 ! ! A85 A(32,31,56) 110.8623 estimate D2E/DX2 ! ! A86 A(15,32,31) 110.066 estimate D2E/DX2 ! ! A87 A(15,32,33) 111.519 estimate D2E/DX2 ! ! A88 A(15,32,57) 105.5683 estimate D2E/DX2 ! ! A89 A(31,32,33) 117.6405 estimate D2E/DX2 ! ! A90 A(31,32,57) 106.8863 estimate D2E/DX2 ! ! A91 A(33,32,57) 104.1864 estimate D2E/DX2 ! ! A92 A(13,33,18) 115.2796 estimate D2E/DX2 ! ! A93 A(13,33,32) 121.0345 estimate D2E/DX2 ! ! A94 A(18,33,32) 123.6849 estimate D2E/DX2 ! ! A95 A(19,34,21) 125.1872 estimate D2E/DX2 ! ! A96 A(19,34,22) 113.9441 estimate D2E/DX2 ! ! A97 A(21,34,22) 120.8556 estimate D2E/DX2 ! ! A98 A(20,35,22) 118.7848 estimate D2E/DX2 ! ! A99 A(20,35,37) 121.0991 estimate D2E/DX2 ! ! A100 A(22,35,37) 120.1155 estimate D2E/DX2 ! ! A101 A(21,36,37) 122.6895 estimate D2E/DX2 ! ! A102 A(21,36,58) 121.5392 estimate D2E/DX2 ! ! A103 A(37,36,58) 115.7659 estimate D2E/DX2 ! ! A104 A(35,37,36) 117.0987 estimate D2E/DX2 ! ! A105 A(35,37,59) 121.5605 estimate D2E/DX2 ! ! A106 A(36,37,59) 121.3403 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -58.095 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 66.4624 estimate D2E/DX2 ! ! D3 D(16,1,3,2) -177.0098 estimate D2E/DX2 ! ! D4 D(3,1,4,23) 164.8541 estimate D2E/DX2 ! ! D5 D(6,1,4,23) 42.0433 estimate D2E/DX2 ! ! D6 D(16,1,4,23) -78.1378 estimate D2E/DX2 ! ! D7 D(3,1,6,38) 46.2516 estimate D2E/DX2 ! ! D8 D(4,1,6,38) 170.2438 estimate D2E/DX2 ! ! D9 D(16,1,6,38) -68.9488 estimate D2E/DX2 ! ! D10 D(5,2,3,1) 158.3632 estimate D2E/DX2 ! ! D11 D(7,2,3,1) 38.5256 estimate D2E/DX2 ! ! D12 D(17,2,3,1) -84.0419 estimate D2E/DX2 ! ! D13 D(3,2,5,24) -47.8827 estimate D2E/DX2 ! ! D14 D(7,2,5,24) 74.6323 estimate D2E/DX2 ! ! D15 D(17,2,5,24) -167.0488 estimate D2E/DX2 ! ! D16 D(3,2,7,39) 166.4402 estimate D2E/DX2 ! ! D17 D(5,2,7,39) 48.0217 estimate D2E/DX2 ! ! D18 D(17,2,7,39) -69.9635 estimate D2E/DX2 ! ! D19 D(1,4,23,26) -175.5237 estimate D2E/DX2 ! ! D20 D(1,4,23,47) 63.6775 estimate D2E/DX2 ! ! D21 D(1,4,23,48) -55.528 estimate D2E/DX2 ! ! D22 D(2,5,24,15) 169.9616 estimate D2E/DX2 ! ! D23 D(2,5,24,27) -68.2043 estimate D2E/DX2 ! ! D24 D(2,5,24,49) 54.2034 estimate D2E/DX2 ! ! D25 D(40,8,27,24) 176.5954 estimate D2E/DX2 ! ! D26 D(40,8,27,30) -60.7638 estimate D2E/DX2 ! ! D27 D(40,8,27,52) 57.6045 estimate D2E/DX2 ! ! D28 D(41,9,28,25) 68.1741 estimate D2E/DX2 ! ! D29 D(41,9,28,29) -174.0981 estimate D2E/DX2 ! ! D30 D(41,9,28,53) -55.2891 estimate D2E/DX2 ! ! D31 D(42,10,29,26) -59.1766 estimate D2E/DX2 ! ! D32 D(42,10,29,28) -178.3594 estimate D2E/DX2 ! ! D33 D(42,10,29,54) 61.2096 estimate D2E/DX2 ! ! D34 D(43,11,30,27) -52.5045 estimate D2E/DX2 ! ! D35 D(43,11,30,31) -175.8976 estimate D2E/DX2 ! ! D36 D(43,11,30,55) 65.0632 estimate D2E/DX2 ! ! D37 D(44,12,31,30) 177.3997 estimate D2E/DX2 ! ! D38 D(44,12,31,32) -59.5253 estimate D2E/DX2 ! ! D39 D(44,12,31,56) 59.9805 estimate D2E/DX2 ! ! D40 D(45,13,33,18) -179.4561 estimate D2E/DX2 ! ! D41 D(45,13,33,32) 0.1979 estimate D2E/DX2 ! ! D42 D(26,14,25,21) -168.4664 estimate D2E/DX2 ! ! D43 D(26,14,25,28) -38.7012 estimate D2E/DX2 ! ! D44 D(26,14,25,50) 71.6514 estimate D2E/DX2 ! ! D45 D(25,14,26,23) 164.9813 estimate D2E/DX2 ! ! D46 D(25,14,26,29) 42.1165 estimate D2E/DX2 ! ! D47 D(25,14,26,51) -74.9198 estimate D2E/DX2 ! ! D48 D(32,15,24,5) -176.2608 estimate D2E/DX2 ! ! D49 D(32,15,24,27) 59.3626 estimate D2E/DX2 ! ! D50 D(32,15,24,49) -59.4609 estimate D2E/DX2 ! ! D51 D(24,15,32,31) -55.8522 estimate D2E/DX2 ! ! D52 D(24,15,32,33) 76.597 estimate D2E/DX2 ! ! D53 D(24,15,32,57) -170.8631 estimate D2E/DX2 ! ! D54 D(34,21,25,14) 68.7064 estimate D2E/DX2 ! ! D55 D(34,21,25,28) -52.0607 estimate D2E/DX2 ! ! D56 D(34,21,25,50) -174.8191 estimate D2E/DX2 ! ! D57 D(36,21,25,14) -108.5808 estimate D2E/DX2 ! ! D58 D(36,21,25,28) 130.6521 estimate D2E/DX2 ! ! D59 D(36,21,25,50) 7.8936 estimate D2E/DX2 ! ! D60 D(25,21,34,19) -3.649 estimate D2E/DX2 ! ! D61 D(25,21,34,22) 177.752 estimate D2E/DX2 ! ! D62 D(36,21,34,19) 173.7088 estimate D2E/DX2 ! ! D63 D(36,21,34,22) -4.8903 estimate D2E/DX2 ! ! D64 D(25,21,36,37) 179.5748 estimate D2E/DX2 ! ! D65 D(25,21,36,58) 0.4539 estimate D2E/DX2 ! ! D66 D(34,21,36,37) 2.1378 estimate D2E/DX2 ! ! D67 D(34,21,36,58) -176.9831 estimate D2E/DX2 ! ! D68 D(35,22,34,19) -173.974 estimate D2E/DX2 ! ! D69 D(35,22,34,21) 4.7732 estimate D2E/DX2 ! ! D70 D(46,22,34,19) 5.5646 estimate D2E/DX2 ! ! D71 D(46,22,34,21) -175.6882 estimate D2E/DX2 ! ! D72 D(34,22,35,20) 178.0862 estimate D2E/DX2 ! ! D73 D(34,22,35,37) -1.6315 estimate D2E/DX2 ! ! D74 D(46,22,35,20) -1.455 estimate D2E/DX2 ! ! D75 D(46,22,35,37) 178.8273 estimate D2E/DX2 ! ! D76 D(4,23,26,14) 61.2484 estimate D2E/DX2 ! ! D77 D(4,23,26,29) 177.5481 estimate D2E/DX2 ! ! D78 D(4,23,26,51) -59.3923 estimate D2E/DX2 ! ! D79 D(47,23,26,14) -177.0436 estimate D2E/DX2 ! ! D80 D(47,23,26,29) -60.7439 estimate D2E/DX2 ! ! D81 D(47,23,26,51) 62.3157 estimate D2E/DX2 ! ! D82 D(48,23,26,14) -59.9762 estimate D2E/DX2 ! ! D83 D(48,23,26,29) 56.3235 estimate D2E/DX2 ! ! D84 D(48,23,26,51) 179.3832 estimate D2E/DX2 ! ! D85 D(5,24,27,8) -52.1851 estimate D2E/DX2 ! ! D86 D(5,24,27,30) -175.3417 estimate D2E/DX2 ! ! D87 D(5,24,27,52) 64.7342 estimate D2E/DX2 ! ! D88 D(15,24,27,8) 68.4685 estimate D2E/DX2 ! ! D89 D(15,24,27,30) -54.6881 estimate D2E/DX2 ! ! D90 D(15,24,27,52) -174.6122 estimate D2E/DX2 ! ! D91 D(49,24,27,8) -174.1702 estimate D2E/DX2 ! ! D92 D(49,24,27,30) 62.6732 estimate D2E/DX2 ! ! D93 D(49,24,27,52) -57.2509 estimate D2E/DX2 ! ! D94 D(14,25,28,9) 141.7932 estimate D2E/DX2 ! ! D95 D(14,25,28,29) 18.5067 estimate D2E/DX2 ! ! D96 D(14,25,28,53) -99.1798 estimate D2E/DX2 ! ! D97 D(21,25,28,9) -94.7364 estimate D2E/DX2 ! ! D98 D(21,25,28,29) 141.9771 estimate D2E/DX2 ! ! D99 D(21,25,28,53) 24.2906 estimate D2E/DX2 ! ! D100 D(50,25,28,9) 30.9668 estimate D2E/DX2 ! ! D101 D(50,25,28,29) -92.3197 estimate D2E/DX2 ! ! D102 D(50,25,28,53) 149.9938 estimate D2E/DX2 ! ! D103 D(14,26,29,10) -153.1197 estimate D2E/DX2 ! ! D104 D(14,26,29,28) -28.1137 estimate D2E/DX2 ! ! D105 D(14,26,29,54) 88.498 estimate D2E/DX2 ! ! D106 D(23,26,29,10) 84.827 estimate D2E/DX2 ! ! D107 D(23,26,29,28) -150.167 estimate D2E/DX2 ! ! D108 D(23,26,29,54) -33.5553 estimate D2E/DX2 ! ! D109 D(51,26,29,10) -37.0069 estimate D2E/DX2 ! ! D110 D(51,26,29,28) 87.9992 estimate D2E/DX2 ! ! D111 D(51,26,29,54) -155.3892 estimate D2E/DX2 ! ! D112 D(8,27,30,11) 166.7493 estimate D2E/DX2 ! ! D113 D(8,27,30,31) -70.3561 estimate D2E/DX2 ! ! D114 D(8,27,30,55) 51.3906 estimate D2E/DX2 ! ! D115 D(24,27,30,11) -71.2708 estimate D2E/DX2 ! ! D116 D(24,27,30,31) 51.6238 estimate D2E/DX2 ! ! D117 D(24,27,30,55) 173.3705 estimate D2E/DX2 ! ! D118 D(52,27,30,11) 49.5123 estimate D2E/DX2 ! ! D119 D(52,27,30,31) 172.4069 estimate D2E/DX2 ! ! D120 D(52,27,30,55) -65.8464 estimate D2E/DX2 ! ! D121 D(9,28,29,10) 5.5548 estimate D2E/DX2 ! ! D122 D(9,28,29,26) -117.2645 estimate D2E/DX2 ! ! D123 D(9,28,29,54) 125.0148 estimate D2E/DX2 ! ! D124 D(25,28,29,10) 128.6335 estimate D2E/DX2 ! ! D125 D(25,28,29,26) 5.8142 estimate D2E/DX2 ! ! D126 D(25,28,29,54) -111.9065 estimate D2E/DX2 ! ! D127 D(53,28,29,10) -110.9788 estimate D2E/DX2 ! ! D128 D(53,28,29,26) 126.2019 estimate D2E/DX2 ! ! D129 D(53,28,29,54) 8.4811 estimate D2E/DX2 ! ! D130 D(11,30,31,12) -165.4632 estimate D2E/DX2 ! ! D131 D(11,30,31,32) 73.1614 estimate D2E/DX2 ! ! D132 D(11,30,31,56) -50.6351 estimate D2E/DX2 ! ! D133 D(27,30,31,12) 72.374 estimate D2E/DX2 ! ! D134 D(27,30,31,32) -49.0014 estimate D2E/DX2 ! ! D135 D(27,30,31,56) -172.7979 estimate D2E/DX2 ! ! D136 D(55,30,31,12) -48.9756 estimate D2E/DX2 ! ! D137 D(55,30,31,32) -170.351 estimate D2E/DX2 ! ! D138 D(55,30,31,56) 65.8525 estimate D2E/DX2 ! ! D139 D(12,31,32,15) -72.0826 estimate D2E/DX2 ! ! D140 D(12,31,32,33) 158.7112 estimate D2E/DX2 ! ! D141 D(12,31,32,57) 42.0902 estimate D2E/DX2 ! ! D142 D(30,31,32,15) 48.5719 estimate D2E/DX2 ! ! D143 D(30,31,32,33) -80.6343 estimate D2E/DX2 ! ! D144 D(30,31,32,57) 162.7447 estimate D2E/DX2 ! ! D145 D(56,31,32,15) 171.6772 estimate D2E/DX2 ! ! D146 D(56,31,32,33) 42.4709 estimate D2E/DX2 ! ! D147 D(56,31,32,57) -74.1501 estimate D2E/DX2 ! ! D148 D(15,32,33,13) 53.6575 estimate D2E/DX2 ! ! D149 D(15,32,33,18) -126.7185 estimate D2E/DX2 ! ! D150 D(31,32,33,13) -177.8209 estimate D2E/DX2 ! ! D151 D(31,32,33,18) 1.803 estimate D2E/DX2 ! ! D152 D(57,32,33,13) -59.7484 estimate D2E/DX2 ! ! D153 D(57,32,33,18) 119.8755 estimate D2E/DX2 ! ! D154 D(20,35,37,36) 179.176 estimate D2E/DX2 ! ! D155 D(20,35,37,59) -1.0603 estimate D2E/DX2 ! ! D156 D(22,35,37,36) -1.1129 estimate D2E/DX2 ! ! D157 D(22,35,37,59) 178.6508 estimate D2E/DX2 ! ! D158 D(21,36,37,35) 0.7918 estimate D2E/DX2 ! ! D159 D(21,36,37,59) -178.9724 estimate D2E/DX2 ! ! D160 D(58,36,37,35) 179.9598 estimate D2E/DX2 ! ! D161 D(58,36,37,59) 0.1956 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 338 maximum allowed number of steps= 354. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.708995 -2.813904 -0.860761 2 15 0 1.541558 -0.576426 -2.001518 3 8 0 1.687735 -1.829658 -1.274843 4 8 0 -0.315567 -2.217746 -0.007278 5 8 0 2.719812 0.226096 -1.688034 6 8 0 0.146863 -3.446774 -2.030935 7 8 0 0.354811 0.163127 -1.630102 8 8 0 2.025292 2.569005 -0.290714 9 8 0 -5.195511 -0.800017 2.931508 10 8 0 -3.728935 -3.077166 2.706169 11 8 0 3.251839 0.579072 2.553629 12 8 0 4.433114 3.631597 0.905176 13 8 0 6.709258 -0.480994 0.195873 14 8 0 -2.653784 -0.526218 0.462226 15 8 0 4.550013 1.124873 -0.735820 16 8 0 1.432789 -3.809823 -0.112789 17 8 0 1.518293 -0.810808 -3.421479 18 8 0 5.972192 -0.126140 2.094022 19 8 0 -5.141160 -0.097209 -1.265114 20 8 0 -5.651348 4.141996 -1.800624 21 7 0 -4.231210 1.205230 0.370741 22 7 0 -5.424852 2.004828 -1.441774 23 6 0 -1.506178 -2.722889 0.335516 24 6 0 3.277189 0.488222 -0.493404 25 6 0 -3.713285 0.140477 1.167656 26 6 0 -2.355963 -1.736213 1.170902 27 6 0 2.404219 1.392259 0.423748 28 6 0 -4.651638 -1.009713 1.629490 29 6 0 -3.761268 -2.270257 1.530794 30 6 0 3.164963 1.741351 1.728307 31 6 0 4.580226 2.310916 1.429509 32 6 0 5.376583 1.427973 0.414411 33 6 0 6.035742 0.234032 0.928619 34 6 0 -4.927684 0.996521 -0.760332 35 6 0 -5.189899 3.248500 -1.106697 36 6 0 -3.983064 2.481604 0.712614 37 6 0 -4.437863 3.529693 -0.004840 38 1 0 0.673021 -3.725410 -2.677990 39 1 0 0.256640 1.004037 -1.868712 40 1 0 1.436919 3.066040 0.315164 41 1 0 -5.805940 -0.039362 2.833865 42 1 0 -3.110495 -3.808673 2.494543 43 1 0 2.333910 0.244407 2.640182 44 1 0 5.344574 3.966231 0.771896 45 1 0 6.812150 -0.288226 -0.656618 46 1 0 -5.957339 1.833213 -2.192343 47 1 0 -1.367219 -3.636877 0.921675 48 1 0 -2.076280 -2.971621 -0.564927 49 1 0 3.482076 -0.461319 0.016000 50 1 0 -3.257309 0.523799 2.093107 51 1 0 -1.795957 -1.489723 2.082285 52 1 0 1.478965 0.873971 0.688377 53 1 0 -5.518633 -1.136888 0.978122 54 1 0 -4.142627 -2.903497 0.722957 55 1 0 2.583606 2.469118 2.300682 56 1 0 5.134880 2.425451 2.364662 57 1 0 6.196119 2.043294 0.032927 58 1 0 -3.435636 2.709575 1.512587 59 1 0 -4.229434 4.466446 0.258267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303513 0.0524534 0.0466716 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5211.0468626539 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2730.84174069 A.U. after 15 cycles Convg = 0.6609D-08 -V/T = 2.0054 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23755 -77.23473 -19.24302 -19.21966 -19.21401 Alpha occ. eigenvalues -- -19.21081 -19.20927 -19.20262 -19.18939 -19.18769 Alpha occ. eigenvalues -- -19.18071 -19.17582 -19.17086 -19.17047 -19.16786 Alpha occ. eigenvalues -- -19.13372 -19.11759 -19.11489 -19.07141 -19.05768 Alpha occ. eigenvalues -- -14.44428 -14.39880 -10.34954 -10.33672 -10.32163 Alpha occ. eigenvalues -- -10.31660 -10.29419 -10.28817 -10.27857 -10.27760 Alpha occ. eigenvalues -- -10.27510 -10.27402 -10.27233 -10.27083 -10.27078 Alpha occ. eigenvalues -- -10.26934 -10.20739 -6.69843 -6.69557 -4.86269 Alpha occ. eigenvalues -- -4.86156 -4.86002 -4.85841 -4.85736 -4.85446 Alpha occ. eigenvalues -- -1.24104 -1.18504 -1.17584 -1.14779 -1.13381 Alpha occ. eigenvalues -- -1.12788 -1.12679 -1.08731 -1.06810 -1.05487 Alpha occ. eigenvalues -- -1.04990 -1.04943 -1.04163 -1.03719 -1.03586 Alpha occ. eigenvalues -- -1.02175 -1.01413 -0.96953 -0.96235 -0.94478 Alpha occ. eigenvalues -- -0.84505 -0.82062 -0.81227 -0.79407 -0.79075 Alpha occ. eigenvalues -- -0.77005 -0.75359 -0.73719 -0.72209 -0.70227 Alpha occ. eigenvalues -- -0.69724 -0.68997 -0.68241 -0.67804 -0.65758 Alpha occ. eigenvalues -- -0.63643 -0.62476 -0.62290 -0.60417 -0.60155 Alpha occ. eigenvalues -- -0.59496 -0.57518 -0.57477 -0.56349 -0.55685 Alpha occ. eigenvalues -- -0.54662 -0.54560 -0.54015 -0.53418 -0.52855 Alpha occ. eigenvalues -- -0.52260 -0.51445 -0.51249 -0.50443 -0.50172 Alpha occ. eigenvalues -- -0.49962 -0.49337 -0.48888 -0.48290 -0.47946 Alpha occ. eigenvalues -- -0.47181 -0.46487 -0.46011 -0.45702 -0.45129 Alpha occ. eigenvalues -- -0.44599 -0.44033 -0.43678 -0.42786 -0.42596 Alpha occ. eigenvalues -- -0.42305 -0.41715 -0.41458 -0.41040 -0.40738 Alpha occ. eigenvalues -- -0.40023 -0.39658 -0.39540 -0.39221 -0.37786 Alpha occ. eigenvalues -- -0.37490 -0.36983 -0.36669 -0.35790 -0.35567 Alpha occ. eigenvalues -- -0.34699 -0.34451 -0.33295 -0.32155 -0.31237 Alpha occ. eigenvalues -- -0.30951 -0.30028 -0.29868 -0.29221 -0.29064 Alpha occ. eigenvalues -- -0.28594 -0.28550 -0.28388 -0.27915 -0.26929 Alpha occ. eigenvalues -- -0.26600 -0.26453 -0.25820 -0.25683 -0.25516 Alpha virt. eigenvalues -- -0.05995 -0.00741 -0.00696 0.01617 0.02410 Alpha virt. eigenvalues -- 0.02878 0.04819 0.04957 0.05038 0.05810 Alpha virt. eigenvalues -- 0.07082 0.07241 0.07636 0.08478 0.09002 Alpha virt. eigenvalues -- 0.09393 0.10278 0.11075 0.11166 0.11678 Alpha virt. eigenvalues -- 0.12027 0.12381 0.12970 0.13092 0.13757 Alpha virt. eigenvalues -- 0.13936 0.14163 0.14769 0.15760 0.16115 Alpha virt. eigenvalues -- 0.16901 0.17217 0.17498 0.17723 0.17910 Alpha virt. eigenvalues -- 0.18477 0.18920 0.19444 0.19792 0.19982 Alpha virt. eigenvalues -- 0.20567 0.21114 0.22084 0.22652 0.23951 Alpha virt. eigenvalues -- 0.24575 0.24639 0.25316 0.25436 0.25757 Alpha virt. eigenvalues -- 0.26277 0.26598 0.26815 0.27138 0.27786 Alpha virt. eigenvalues -- 0.28353 0.29385 0.31456 0.32066 0.32467 Alpha virt. eigenvalues -- 0.34335 0.35808 0.36418 0.37095 0.38282 Alpha virt. eigenvalues -- 0.38999 0.39541 0.40366 0.41780 0.42489 Alpha virt. eigenvalues -- 0.43469 0.44324 0.45652 0.47302 0.48682 Alpha virt. eigenvalues -- 0.49556 0.50103 0.50295 0.51206 0.52631 Alpha virt. eigenvalues -- 0.52940 0.54471 0.54757 0.55274 0.55564 Alpha virt. eigenvalues -- 0.55709 0.55797 0.56684 0.57315 0.57879 Alpha virt. eigenvalues -- 0.58041 0.58775 0.59268 0.59480 0.60204 Alpha virt. eigenvalues -- 0.60864 0.60962 0.62525 0.62948 0.63153 Alpha virt. eigenvalues -- 0.63311 0.64182 0.64307 0.65330 0.66024 Alpha virt. eigenvalues -- 0.66086 0.66578 0.66680 0.67555 0.68838 Alpha virt. eigenvalues -- 0.69114 0.70222 0.70451 0.71136 0.72672 Alpha virt. eigenvalues -- 0.72955 0.74667 0.75636 0.76914 0.77206 Alpha virt. eigenvalues -- 0.77345 0.77843 0.78779 0.78967 0.79244 Alpha virt. eigenvalues -- 0.79863 0.80617 0.80918 0.81304 0.81817 Alpha virt. eigenvalues -- 0.82199 0.82446 0.82568 0.83388 0.83953 Alpha virt. eigenvalues -- 0.84660 0.84895 0.85054 0.85629 0.86022 Alpha virt. eigenvalues -- 0.86397 0.86704 0.87011 0.87421 0.87800 Alpha virt. eigenvalues -- 0.88308 0.88844 0.89798 0.90528 0.90629 Alpha virt. eigenvalues -- 0.91364 0.91796 0.93007 0.93335 0.93798 Alpha virt. eigenvalues -- 0.94185 0.94602 0.95003 0.95760 0.96259 Alpha virt. eigenvalues -- 0.96579 0.97593 0.98970 1.00406 1.00487 Alpha virt. eigenvalues -- 1.00913 1.01474 1.01863 1.02191 1.02448 Alpha virt. eigenvalues -- 1.02761 1.04137 1.04381 1.05397 1.05596 Alpha virt. eigenvalues -- 1.05779 1.06328 1.06663 1.07039 1.07928 Alpha virt. eigenvalues -- 1.08409 1.08678 1.09306 1.09626 1.10430 Alpha virt. eigenvalues -- 1.11651 1.12103 1.12628 1.12878 1.13338 Alpha virt. eigenvalues -- 1.15035 1.15295 1.16197 1.16449 1.17006 Alpha virt. eigenvalues -- 1.17355 1.17827 1.18919 1.20021 1.20717 Alpha virt. eigenvalues -- 1.21356 1.21744 1.23130 1.24184 1.24448 Alpha virt. eigenvalues -- 1.25621 1.26271 1.26902 1.27539 1.28012 Alpha virt. eigenvalues -- 1.28875 1.30270 1.31349 1.31642 1.32695 Alpha virt. eigenvalues -- 1.33319 1.34561 1.35003 1.35146 1.36077 Alpha virt. eigenvalues -- 1.36709 1.38077 1.39280 1.39556 1.39800 Alpha virt. eigenvalues -- 1.40229 1.41003 1.41406 1.42121 1.42508 Alpha virt. eigenvalues -- 1.43382 1.44784 1.45289 1.45971 1.47640 Alpha virt. eigenvalues -- 1.48265 1.49878 1.51100 1.51253 1.52222 Alpha virt. eigenvalues -- 1.53206 1.53801 1.55123 1.56296 1.57412 Alpha virt. eigenvalues -- 1.57993 1.58655 1.60053 1.61294 1.62008 Alpha virt. eigenvalues -- 1.62925 1.63913 1.64516 1.64869 1.65720 Alpha virt. eigenvalues -- 1.66318 1.66841 1.67123 1.68129 1.68982 Alpha virt. eigenvalues -- 1.70319 1.70781 1.71834 1.72903 1.73771 Alpha virt. eigenvalues -- 1.73933 1.74635 1.74874 1.75657 1.76343 Alpha virt. eigenvalues -- 1.76532 1.77688 1.78539 1.79251 1.79599 Alpha virt. eigenvalues -- 1.80161 1.80747 1.80864 1.81138 1.81315 Alpha virt. eigenvalues -- 1.81903 1.82228 1.83036 1.84564 1.84866 Alpha virt. eigenvalues -- 1.85128 1.86347 1.86497 1.87489 1.88034 Alpha virt. eigenvalues -- 1.88280 1.88508 1.88896 1.89472 1.90475 Alpha virt. eigenvalues -- 1.90881 1.91480 1.91955 1.92512 1.93042 Alpha virt. eigenvalues -- 1.93893 1.96030 1.96408 1.96672 1.97529 Alpha virt. eigenvalues -- 1.97733 1.98859 1.99735 1.99950 2.00502 Alpha virt. eigenvalues -- 2.00926 2.01646 2.03261 2.03396 2.04720 Alpha virt. eigenvalues -- 2.06026 2.06778 2.07895 2.08513 2.08624 Alpha virt. eigenvalues -- 2.09379 2.09525 2.11348 2.11599 2.11709 Alpha virt. eigenvalues -- 2.13157 2.14010 2.15745 2.15925 2.16330 Alpha virt. eigenvalues -- 2.17588 2.19267 2.19938 2.21888 2.22186 Alpha virt. eigenvalues -- 2.22547 2.24373 2.24566 2.24967 2.25536 Alpha virt. eigenvalues -- 2.26279 2.26714 2.29053 2.29745 2.30580 Alpha virt. eigenvalues -- 2.31408 2.32172 2.33398 2.34000 2.35576 Alpha virt. eigenvalues -- 2.37365 2.38901 2.39384 2.39902 2.40733 Alpha virt. eigenvalues -- 2.42292 2.43170 2.44144 2.44701 2.44924 Alpha virt. eigenvalues -- 2.46933 2.47856 2.47987 2.48470 2.50509 Alpha virt. eigenvalues -- 2.52297 2.52783 2.52808 2.54880 2.56087 Alpha virt. eigenvalues -- 2.56779 2.58292 2.59086 2.59245 2.60803 Alpha virt. eigenvalues -- 2.61497 2.62597 2.64106 2.65147 2.66526 Alpha virt. eigenvalues -- 2.68448 2.69076 2.69691 2.70065 2.71964 Alpha virt. eigenvalues -- 2.72692 2.73165 2.73789 2.74886 2.76382 Alpha virt. eigenvalues -- 2.77852 2.78085 2.78950 2.81320 2.82419 Alpha virt. eigenvalues -- 2.83180 2.85648 2.87008 2.89369 2.89893 Alpha virt. eigenvalues -- 2.91073 2.91262 2.91590 2.91914 2.93400 Alpha virt. eigenvalues -- 2.95783 2.97324 2.97959 3.01411 3.01749 Alpha virt. eigenvalues -- 3.02828 3.05130 3.05718 3.08549 3.09917 Alpha virt. eigenvalues -- 3.12975 3.20359 3.21791 3.30877 3.41896 Alpha virt. eigenvalues -- 3.45885 3.59703 3.64326 3.67047 3.72668 Alpha virt. eigenvalues -- 3.85457 3.87691 3.89893 3.91732 3.94481 Alpha virt. eigenvalues -- 3.96924 3.98618 4.00954 4.03852 4.04148 Alpha virt. eigenvalues -- 4.06675 4.07803 4.08764 4.11948 4.13807 Alpha virt. eigenvalues -- 4.17676 4.23469 4.24288 4.27045 4.32104 Alpha virt. eigenvalues -- 4.33725 4.37928 4.39995 4.45617 4.46936 Alpha virt. eigenvalues -- 4.56038 4.62288 4.65582 4.70906 4.72769 Alpha virt. eigenvalues -- 4.78496 4.80115 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.851896 2 P 0.882593 3 O -0.313488 4 O -0.382540 5 O -0.363407 6 O -0.521247 7 O -0.544060 8 O -0.609844 9 O -0.607915 10 O -0.611626 11 O -0.597403 12 O -0.621503 13 O -0.454291 14 O -0.504252 15 O -0.515847 16 O -0.534551 17 O -0.536142 18 O -0.452607 19 O -0.532767 20 O -0.534289 21 N -0.502510 22 N -0.608846 23 C -0.062396 24 C 0.362240 25 C 0.253405 26 C 0.100807 27 C 0.031173 28 C 0.072140 29 C 0.101196 30 C 0.095558 31 C 0.140524 32 C -0.012860 33 C 0.541387 34 C 0.779065 35 C 0.608726 36 C 0.101491 37 C -0.226907 38 H 0.459168 39 H 0.453951 40 H 0.399151 41 H 0.394802 42 H 0.398898 43 H 0.392824 44 H 0.395457 45 H 0.416899 46 H 0.353762 47 H 0.164421 48 H 0.180690 49 H 0.172436 50 H 0.159665 51 H 0.145931 52 H 0.124045 53 H 0.178274 54 H 0.154477 55 H 0.130358 56 H 0.165168 57 H 0.155541 58 H 0.175030 59 H 0.158148 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.851896 2 P 0.882593 3 O -0.313488 4 O -0.382540 5 O -0.363407 6 O -0.062079 7 O -0.090109 8 O -0.210693 9 O -0.213113 10 O -0.212729 11 O -0.204579 12 O -0.226046 13 O -0.037392 14 O -0.504252 15 O -0.515847 16 O -0.534551 17 O -0.536142 18 O -0.452607 19 O -0.532767 20 O -0.534289 21 N -0.502510 22 N -0.255083 23 C 0.282715 24 C 0.534676 25 C 0.413070 26 C 0.246737 27 C 0.155218 28 C 0.250414 29 C 0.255673 30 C 0.225916 31 C 0.305692 32 C 0.142681 33 C 0.541387 34 C 0.779065 35 C 0.608726 36 C 0.276520 37 C -0.068759 38 H 0.000000 39 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 23191.5649 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5213 Y= 4.4192 Z= 2.9192 Tot= 5.5105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.205427598 RMS 0.032362969 Step number 1 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00287 0.00430 0.00478 0.00999 Eigenvalues --- 0.01171 0.01314 0.01319 0.01323 0.01328 Eigenvalues --- 0.01331 0.01341 0.01347 0.01916 0.01991 Eigenvalues --- 0.02432 0.02474 0.02512 0.02565 0.02609 Eigenvalues --- 0.02663 0.02664 0.02740 0.02804 0.02858 Eigenvalues --- 0.02894 0.02988 0.03211 0.03467 0.04000 Eigenvalues --- 0.04169 0.04341 0.04467 0.04567 0.04717 Eigenvalues --- 0.04903 0.04951 0.04960 0.04971 0.05058 Eigenvalues --- 0.05256 0.05263 0.05269 0.05317 0.05417 Eigenvalues --- 0.05439 0.05473 0.05506 0.05628 0.06039 Eigenvalues --- 0.06092 0.06143 0.06389 0.06618 0.06815 Eigenvalues --- 0.07140 0.07424 0.07897 0.08209 0.09032 Eigenvalues --- 0.09450 0.10487 0.10770 0.11263 0.11811 Eigenvalues --- 0.12509 0.13033 0.13544 0.14076 0.14684 Eigenvalues --- 0.14809 0.15081 0.15306 0.15857 0.15985 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16771 0.16985 0.17332 0.18939 Eigenvalues --- 0.19625 0.19853 0.20136 0.20794 0.22117 Eigenvalues --- 0.22303 0.22378 0.22679 0.22780 0.22836 Eigenvalues --- 0.23460 0.24588 0.24971 0.24994 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25488 0.25764 0.26686 0.26886 0.26908 Eigenvalues --- 0.27017 0.27714 0.27899 0.33616 0.33936 Eigenvalues --- 0.34032 0.34241 0.34280 0.34311 0.34409 Eigenvalues --- 0.34436 0.34438 0.34463 0.34600 0.37071 Eigenvalues --- 0.37275 0.37794 0.37813 0.38059 0.41198 Eigenvalues --- 0.41257 0.41299 0.41388 0.41490 0.41560 Eigenvalues --- 0.48436 0.48565 0.48816 0.50988 0.51192 Eigenvalues --- 0.51218 0.51350 0.51374 0.51393 0.54363 Eigenvalues --- 0.55888 0.56303 0.57657 0.60940 0.61223 Eigenvalues --- 0.63431 0.76946 0.77095 0.77198 0.91327 Eigenvalues --- 0.91754 0.92996 0.93298 0.93908 0.94588 Eigenvalues --- 0.94746 0.96615 0.97378 0.98559 1.00284 Eigenvalues --- 1.008501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=2.030D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.207D+00. Angle between NR and scaled steps= 57.19 degrees. Angle between quadratic step and forces= 8.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05474462 RMS(Int)= 0.00029058 Iteration 2 RMS(Cart)= 0.00076220 RMS(Int)= 0.00004319 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00004319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73726 0.20543 0.00000 0.09454 0.09454 2.83179 R2 2.76027 0.13901 0.00000 0.06557 0.06557 2.82584 R3 2.72921 0.17629 0.00000 0.08041 0.08041 2.80962 R4 2.72225 0.07212 0.00000 0.03264 0.03264 2.75489 R5 2.75149 0.18452 0.00000 0.08623 0.08623 2.83773 R6 2.75835 0.15818 0.00000 0.07446 0.07446 2.83281 R7 2.73407 0.17161 0.00000 0.07870 0.07870 2.81277 R8 2.72000 0.06530 0.00000 0.02947 0.02947 2.74948 R9 2.52844 0.07106 0.00000 0.03985 0.03985 2.56829 R10 2.53992 0.04904 0.00000 0.02771 0.02771 2.56763 R11 1.66163 0.11956 0.00000 0.06042 0.06042 1.72205 R12 1.66221 0.11865 0.00000 0.05999 0.05999 1.72220 R13 2.69826 -0.00128 0.00000 -0.00079 -0.00079 2.69746 R14 1.85185 -0.00956 0.00000 -0.00556 -0.00556 1.84629 R15 2.69577 -0.00054 0.00000 -0.00033 -0.00033 2.69544 R16 1.85227 -0.00939 0.00000 -0.00546 -0.00546 1.84682 R17 2.69487 -0.00088 0.00000 -0.00054 -0.00054 2.69432 R18 1.85382 -0.01047 0.00000 -0.00609 -0.00609 1.84772 R19 2.69880 -0.00129 0.00000 -0.00079 -0.00079 2.69801 R20 1.85356 -0.00945 0.00000 -0.00550 -0.00550 1.84806 R21 2.69957 0.00038 0.00000 0.00023 0.00023 2.69981 R22 1.85203 -0.00981 0.00000 -0.00570 -0.00570 1.84633 R23 2.31582 0.15165 0.00000 0.07097 0.07097 2.38679 R24 1.66305 0.12173 0.00000 0.06159 0.06159 1.72464 R25 2.71533 -0.00328 0.00000 -0.00217 -0.00217 2.71316 R26 2.70898 -0.00551 0.00000 -0.00350 -0.00349 2.70549 R27 2.72813 -0.01609 0.00000 -0.01015 -0.01015 2.71798 R28 2.73725 -0.00930 0.00000 -0.00600 -0.00600 2.73125 R29 2.30820 0.00677 0.00000 0.00314 0.00314 2.31134 R30 2.31183 0.02248 0.00000 0.01048 0.01048 2.32230 R31 2.30887 0.03391 0.00000 0.01575 0.01575 2.32463 R32 2.69709 0.00841 0.00000 0.00519 0.00519 2.70228 R33 2.54093 0.05038 0.00000 0.02844 0.02843 2.56937 R34 2.54067 0.04747 0.00000 0.02607 0.02602 2.56669 R35 2.48427 0.07952 0.00000 0.04389 0.04393 2.52820 R36 2.47417 0.09262 0.00000 0.05069 0.05074 2.52491 R37 1.76904 0.08588 0.00000 0.04729 0.04729 1.81632 R38 2.92360 -0.01507 0.00000 -0.01015 -0.01015 2.91346 R39 2.06859 0.00363 0.00000 0.00234 0.00234 2.07094 R40 2.06809 0.00299 0.00000 0.00193 0.00193 2.07002 R41 2.94004 -0.01095 0.00000 -0.00749 -0.00749 2.93255 R42 2.07276 0.00288 0.00000 0.00186 0.00186 2.07463 R43 2.93774 -0.00194 0.00000 -0.00124 -0.00124 2.93650 R44 2.07982 -0.00088 0.00000 -0.00057 -0.00057 2.07926 R45 2.92121 0.00016 0.00000 0.00010 0.00009 2.92130 R46 2.07438 0.00314 0.00000 0.00203 0.00203 2.07641 R47 2.92906 -0.00456 0.00000 -0.00291 -0.00291 2.92615 R48 2.06555 0.00685 0.00000 0.00442 0.00442 2.06997 R49 2.92234 -0.00623 0.00000 -0.00405 -0.00405 2.91829 R50 2.06330 0.00078 0.00000 0.00050 0.00050 2.06380 R51 2.06925 0.00243 0.00000 0.00157 0.00157 2.07082 R52 2.93769 -0.01451 0.00000 -0.00971 -0.00971 2.92798 R53 2.06598 0.00512 0.00000 0.00330 0.00330 2.06928 R54 2.95438 -0.01003 0.00000 -0.00674 -0.00674 2.94764 R55 2.06601 0.00197 0.00000 0.00127 0.00127 2.06728 R56 2.75433 0.04581 0.00000 0.02900 0.02900 2.78334 R57 2.06646 0.00539 0.00000 0.00347 0.00347 2.06993 R58 2.57635 0.08207 0.00000 0.04754 0.04755 2.62390 R59 2.54943 0.01443 0.00000 0.00750 0.00746 2.55689 R60 1.88178 0.08068 0.00000 0.04770 0.04770 1.92948 R61 1.88042 0.07741 0.00000 0.04573 0.04573 1.92616 A1 1.94299 -0.02253 0.00000 -0.01678 -0.01703 1.92596 A2 1.90618 -0.00195 0.00000 -0.00222 -0.00260 1.90358 A3 1.85324 0.01360 0.00000 0.01048 0.01048 1.86371 A4 1.95979 -0.02897 0.00000 -0.02110 -0.02131 1.93848 A5 1.90838 0.01771 0.00000 0.01310 0.01323 1.92161 A6 1.88947 0.02601 0.00000 0.01939 0.01941 1.90888 A7 1.85980 -0.00195 0.00000 -0.00211 -0.00228 1.85752 A8 1.97599 -0.03868 0.00000 -0.02785 -0.02791 1.94807 A9 1.93245 0.00729 0.00000 0.00540 0.00547 1.93792 A10 1.90281 -0.00227 0.00000 -0.00202 -0.00223 1.90058 A11 1.89067 0.01124 0.00000 0.00884 0.00878 1.89945 A12 1.89994 0.02540 0.00000 0.01850 0.01851 1.91845 A13 2.29121 0.03954 0.00000 0.02714 0.02714 2.31834 A14 2.23926 0.00280 0.00000 0.00192 0.00192 2.24118 A15 2.25604 0.01662 0.00000 0.01141 0.01141 2.26745 A16 2.09693 0.00507 0.00000 0.00371 0.00371 2.10064 A17 2.10666 -0.00080 0.00000 -0.00058 -0.00058 2.10608 A18 1.84209 0.00585 0.00000 0.00428 0.00428 1.84636 A19 1.83443 0.00578 0.00000 0.00423 0.00423 1.83865 A20 1.83218 0.00690 0.00000 0.00505 0.00505 1.83723 A21 1.84600 0.00498 0.00000 0.00364 0.00364 1.84964 A22 1.84399 0.00584 0.00000 0.00427 0.00427 1.84826 A23 2.11257 -0.01541 0.00000 -0.01127 -0.01127 2.10129 A24 1.87771 -0.01295 0.00000 -0.00930 -0.00929 1.86842 A25 2.05110 -0.00993 0.00000 -0.00722 -0.00721 2.04389 A26 2.14344 -0.02090 0.00000 -0.01380 -0.01378 2.12967 A27 2.09357 -0.00249 0.00000 -0.00117 -0.00114 2.09242 A28 2.04526 0.02336 0.00000 0.01496 0.01490 2.06016 A29 2.12708 0.02057 0.00000 0.01603 0.01611 2.14320 A30 2.08302 -0.01409 0.00000 -0.01079 -0.01084 2.07218 A31 2.07306 -0.00649 0.00000 -0.00524 -0.00528 2.06778 A32 1.96745 -0.00597 0.00000 -0.00419 -0.00419 1.96326 A33 1.91713 0.00128 0.00000 0.00080 0.00079 1.91792 A34 1.91618 0.00375 0.00000 0.00279 0.00279 1.91898 A35 1.88924 -0.00037 0.00000 -0.00041 -0.00041 1.88883 A36 1.87873 0.00229 0.00000 0.00167 0.00167 1.88040 A37 1.89330 -0.00088 0.00000 -0.00060 -0.00060 1.89270 A38 1.87798 -0.01242 0.00000 -0.00911 -0.00910 1.86888 A39 1.98733 -0.00053 0.00000 -0.00046 -0.00045 1.98688 A40 1.89802 0.00722 0.00000 0.00543 0.00544 1.90346 A41 1.91499 0.00815 0.00000 0.00556 0.00556 1.92055 A42 1.87032 0.00367 0.00000 0.00297 0.00298 1.87330 A43 1.91141 -0.00584 0.00000 -0.00420 -0.00420 1.90721 A44 1.91728 -0.00333 0.00000 -0.00233 -0.00232 1.91497 A45 1.82103 0.00799 0.00000 0.00574 0.00574 1.82677 A46 1.84308 0.00360 0.00000 0.00293 0.00291 1.84598 A47 2.09301 -0.00644 0.00000 -0.00472 -0.00472 2.08829 A48 1.93908 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1.96715 A67 1.90093 0.00134 0.00000 0.00087 0.00086 1.90179 A68 1.94631 0.00934 0.00000 0.00679 0.00678 1.95309 A69 2.00609 -0.00756 0.00000 -0.00571 -0.00570 2.00039 A70 1.86370 0.00381 0.00000 0.00317 0.00316 1.86686 A71 1.83037 -0.00510 0.00000 -0.00361 -0.00361 1.82676 A72 1.92265 -0.00183 0.00000 -0.00140 -0.00141 1.92125 A73 1.89437 0.00113 0.00000 0.00058 0.00057 1.89494 A74 1.91023 0.00135 0.00000 0.00100 0.00100 1.91123 A75 1.93251 -0.00551 0.00000 -0.00422 -0.00422 1.92829 A76 1.84580 0.00607 0.00000 0.00481 0.00480 1.85060 A77 1.94719 0.00051 0.00000 0.00043 0.00042 1.94762 A78 1.90665 0.00103 0.00000 0.00074 0.00074 1.90739 A79 1.91861 -0.00310 0.00000 -0.00249 -0.00248 1.91613 A80 1.89179 -0.00685 0.00000 -0.00529 -0.00529 1.88651 A81 1.91373 0.00292 0.00000 0.00208 0.00208 1.91581 A82 1.84351 0.00609 0.00000 0.00487 0.00487 1.84838 A83 1.96234 -0.00099 0.00000 -0.00063 -0.00063 1.96171 A84 1.91330 0.00002 0.00000 -0.00006 -0.00005 1.91324 A85 1.93491 -0.00090 0.00000 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2.04376 0.01371 0.00000 0.00876 0.00873 2.05249 A105 2.12163 -0.00954 0.00000 -0.00635 -0.00633 2.11530 A106 2.11779 -0.00416 0.00000 -0.00241 -0.00239 2.11539 D1 -1.01395 0.02145 0.00000 0.01588 0.01580 -0.99815 D2 1.15999 -0.03253 0.00000 -0.02426 -0.02422 1.13577 D3 -3.08940 0.00420 0.00000 0.00292 0.00297 -3.08644 D4 2.87725 -0.01760 0.00000 -0.01342 -0.01318 2.86406 D5 0.73379 0.02271 0.00000 0.01725 0.01702 0.75081 D6 -1.36376 -0.00335 0.00000 -0.00243 -0.00243 -1.36620 D7 0.80724 0.02634 0.00000 0.01969 0.01964 0.82689 D8 2.97131 -0.02423 0.00000 -0.01820 -0.01807 2.95324 D9 -1.20338 -0.00277 0.00000 -0.00202 -0.00210 -1.20548 D10 2.76396 -0.01285 0.00000 -0.00965 -0.00955 2.75441 D11 0.67240 0.01402 0.00000 0.01065 0.01056 0.68295 D12 -1.46681 0.00333 0.00000 0.00256 0.00256 -1.46424 D13 -0.83571 0.02124 0.00000 0.01560 0.01561 -0.82010 D14 1.30258 -0.02774 0.00000 -0.02031 -0.02033 1.28225 D15 -2.91555 0.00782 0.00000 0.00576 0.00576 -2.90979 D16 2.90493 -0.00982 0.00000 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D90 -3.04756 -0.00284 0.00000 -0.00206 -0.00207 -3.04962 D91 -3.03984 0.00327 0.00000 0.00244 0.00244 -3.03740 D92 1.09385 -0.00103 0.00000 -0.00068 -0.00069 1.09317 D93 -0.99922 0.00294 0.00000 0.00233 0.00233 -0.99689 D94 2.47476 -0.00127 0.00000 -0.00113 -0.00112 2.47364 D95 0.32300 0.00478 0.00000 0.00352 0.00353 0.32653 D96 -1.73101 0.00610 0.00000 0.00467 0.00468 -1.72634 D97 -1.65346 -0.00329 0.00000 -0.00256 -0.00256 -1.65602 D98 2.47797 0.00276 0.00000 0.00209 0.00209 2.48006 D99 0.42395 0.00408 0.00000 0.00324 0.00324 0.42719 D100 0.54047 -0.00968 0.00000 -0.00762 -0.00763 0.53285 D101 -1.61128 -0.00363 0.00000 -0.00297 -0.00298 -1.61426 D102 2.61789 -0.00231 0.00000 -0.00182 -0.00183 2.61605 D103 -2.67244 0.00344 0.00000 0.00281 0.00281 -2.66963 D104 -0.49068 -0.00367 0.00000 -0.00256 -0.00256 -0.49324 D105 1.54458 -0.00600 0.00000 -0.00452 -0.00452 1.54006 D106 1.48051 0.00935 0.00000 0.00714 0.00715 1.48766 D107 -2.62091 0.00225 0.00000 0.00178 0.00177 -2.61913 D108 -0.58565 -0.00009 0.00000 -0.00019 -0.00018 -0.58583 D109 -0.64589 0.00708 0.00000 0.00547 0.00548 -0.64042 D110 1.53588 -0.00003 0.00000 0.00011 0.00010 1.53598 D111 -2.71205 -0.00237 0.00000 -0.00185 -0.00185 -2.71391 D112 2.91032 0.00944 0.00000 0.00728 0.00729 2.91762 D113 -1.22795 0.00373 0.00000 0.00292 0.00292 -1.22503 D114 0.89694 0.00086 0.00000 0.00057 0.00057 0.89751 D115 -1.24391 0.00485 0.00000 0.00385 0.00384 -1.24007 D116 0.90101 -0.00086 0.00000 -0.00052 -0.00053 0.90048 D117 3.02589 -0.00374 0.00000 -0.00287 -0.00288 3.02301 D118 0.86415 0.00158 0.00000 0.00120 0.00120 0.86536 D119 3.00907 -0.00413 0.00000 -0.00316 -0.00317 3.00590 D120 -1.14924 -0.00701 0.00000 -0.00551 -0.00551 -1.15475 D121 0.09695 0.00483 0.00000 0.00372 0.00372 0.10067 D122 -2.04665 0.00139 0.00000 0.00127 0.00127 -2.04539 D123 2.18192 0.00561 0.00000 0.00449 0.00449 2.18640 D124 2.24508 0.00171 0.00000 0.00114 0.00115 2.24622 D125 0.10148 -0.00173 0.00000 -0.00131 -0.00131 0.10017 D126 -1.95314 0.00249 0.00000 0.00191 0.00191 -1.95122 D127 -1.93695 -0.00246 0.00000 -0.00210 -0.00210 -1.93904 D128 2.20264 -0.00591 0.00000 -0.00454 -0.00455 2.19809 D129 0.14802 -0.00168 0.00000 -0.00133 -0.00133 0.14669 D130 -2.88788 -0.00076 0.00000 -0.00069 -0.00069 -2.88857 D131 1.27691 0.00090 0.00000 0.00072 0.00072 1.27763 D132 -0.88375 0.00274 0.00000 0.00217 0.00217 -0.88158 D133 1.26316 0.00104 0.00000 0.00070 0.00071 1.26387 D134 -0.85524 0.00270 0.00000 0.00212 0.00211 -0.85312 D135 -3.01589 0.00455 0.00000 0.00356 0.00356 -3.01233 D136 -0.85479 0.00152 0.00000 0.00119 0.00119 -0.85360 D137 -2.97319 0.00318 0.00000 0.00260 0.00260 -2.97059 D138 1.14934 0.00502 0.00000 0.00404 0.00405 1.15339 D139 -1.25808 0.00661 0.00000 0.00506 0.00506 -1.25302 D140 2.77003 0.00608 0.00000 0.00467 0.00467 2.77470 D141 0.73461 0.00242 0.00000 0.00175 0.00175 0.73636 D142 0.84774 -0.00069 0.00000 -0.00061 -0.00062 0.84712 D143 -1.40733 -0.00122 0.00000 -0.00101 -0.00101 -1.40834 D144 2.84043 -0.00488 0.00000 -0.00393 -0.00393 2.83650 D145 2.99633 -0.00205 0.00000 -0.00170 -0.00170 2.99463 D146 0.74126 -0.00258 0.00000 -0.00209 -0.00209 0.73917 D147 -1.29416 -0.00624 0.00000 -0.00501 -0.00501 -1.29917 D148 0.93650 -0.00557 0.00000 -0.00435 -0.00435 0.93215 D149 -2.21166 -0.00712 0.00000 -0.00562 -0.00562 -2.21727 D150 -3.10356 -0.00163 0.00000 -0.00146 -0.00147 -3.10503 D151 0.03147 -0.00319 0.00000 -0.00274 -0.00273 0.02874 D152 -1.04281 -0.00001 0.00000 -0.00010 -0.00011 -1.04291 D153 2.09222 -0.00157 0.00000 -0.00137 -0.00137 2.09085 D154 3.12721 -0.00062 0.00000 -0.00043 -0.00043 3.12678 D155 -0.01851 0.00009 0.00000 0.00006 0.00006 -0.01844 D156 -0.01942 0.00001 0.00000 0.00002 0.00003 -0.01940 D157 3.11804 0.00072 0.00000 0.00052 0.00052 3.11856 D158 0.01382 0.00015 0.00000 0.00001 0.00000 0.01382 D159 -3.12366 -0.00055 0.00000 -0.00048 -0.00048 -3.12414 D160 3.14089 0.00078 0.00000 0.00050 0.00050 3.14140 D161 0.00341 0.00008 0.00000 0.00002 0.00002 0.00344 Item Value Threshold Converged? Maximum Force 0.205428 0.002500 NO RMS Force 0.032363 0.001667 NO Maximum Displacement 0.187973 0.010000 NO RMS Displacement 0.054946 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.665077 -2.863577 -0.874847 2 15 0 1.540305 -0.529428 -2.034989 3 8 0 1.666808 -1.834950 -1.303831 4 8 0 -0.377720 -2.241588 -0.002016 5 8 0 2.759024 0.271128 -1.687129 6 8 0 0.053675 -3.479244 -2.082191 7 8 0 0.330215 0.223978 -1.606551 8 8 0 2.098012 2.580029 -0.227304 9 8 0 -5.233971 -0.759396 2.946002 10 8 0 -3.818366 -3.053507 2.727472 11 8 0 3.348671 0.520457 2.560689 12 8 0 4.517353 3.599096 0.973411 13 8 0 6.772823 -0.530611 0.105947 14 8 0 -2.696426 -0.531743 0.464415 15 8 0 4.602946 1.132361 -0.727464 16 8 0 1.398437 -3.881140 -0.131878 17 8 0 1.510519 -0.737896 -3.474629 18 8 0 6.045796 -0.197439 2.067529 19 8 0 -5.180319 -0.114356 -1.239099 20 8 0 -5.651255 4.210557 -1.820596 21 7 0 -4.249876 1.220495 0.374032 22 7 0 -5.450965 2.035025 -1.450652 23 6 0 -1.593621 -2.738918 0.346340 24 6 0 3.333805 0.503264 -0.478042 25 6 0 -3.742649 0.149083 1.173819 26 6 0 -2.422040 -1.741047 1.179961 27 6 0 2.476764 1.389976 0.463994 28 6 0 -4.700829 -0.981240 1.641755 29 6 0 -3.833163 -2.255165 1.546258 30 6 0 3.255576 1.702467 1.765339 31 6 0 4.667181 2.265578 1.463712 32 6 0 5.440356 1.403134 0.418990 33 6 0 6.101183 0.180004 0.905437 34 6 0 -4.961159 0.997184 -0.763006 35 6 0 -5.196870 3.305126 -1.122763 36 6 0 -3.977905 2.506871 0.714721 37 6 0 -4.419571 3.565989 -0.002178 38 1 0 0.579022 -3.763825 -2.770255 39 1 0 0.229617 1.103629 -1.822543 40 1 0 1.520827 3.072681 0.388093 41 1 0 -5.830970 0.008886 2.854156 42 1 0 -3.216094 -3.797458 2.527857 43 1 0 2.434247 0.186842 2.655119 44 1 0 5.423662 3.936408 0.834051 45 1 0 6.851715 -0.290233 -0.770928 46 1 0 -6.003881 1.861525 -2.217467 47 1 0 -1.467169 -3.654842 0.934621 48 1 0 -2.169835 -2.981532 -0.553123 49 1 0 3.535940 -0.457505 0.013211 50 1 0 -3.279007 0.531884 2.095310 51 1 0 -1.857932 -1.499474 2.091424 52 1 0 1.550223 0.869189 0.728878 53 1 0 -5.569847 -1.094019 0.989988 54 1 0 -4.225270 -2.884856 0.739667 55 1 0 2.688169 2.424445 2.361876 56 1 0 5.235418 2.350534 2.394642 57 1 0 6.259651 2.022335 0.037994 58 1 0 -3.408064 2.721293 1.534368 59 1 0 -4.187381 4.520784 0.268708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1285550 0.0514161 0.0458231 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5159.3937542221 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2730.98347321 A.U. after 12 cycles Convg = 0.9241D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.126323859 RMS 0.020649955 Step number 2 out of a maximum of 338 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 0.00287 0.00430 0.00479 0.00998 Eigenvalues --- 0.01169 0.01314 0.01319 0.01323 0.01328 Eigenvalues --- 0.01331 0.01341 0.01347 0.01932 0.01996 Eigenvalues --- 0.02432 0.02472 0.02512 0.02568 0.02614 Eigenvalues --- 0.02663 0.02665 0.02740 0.02805 0.02858 Eigenvalues --- 0.02895 0.02987 0.03225 0.03492 0.04000 Eigenvalues --- 0.04178 0.04352 0.04496 0.04575 0.04724 Eigenvalues --- 0.04925 0.04966 0.04977 0.04995 0.05064 Eigenvalues --- 0.05256 0.05269 0.05283 0.05318 0.05417 Eigenvalues --- 0.05439 0.05473 0.05510 0.05649 0.06040 Eigenvalues --- 0.06097 0.06116 0.06358 0.06617 0.06809 Eigenvalues --- 0.07118 0.07412 0.07889 0.08213 0.09000 Eigenvalues --- 0.09445 0.10479 0.10729 0.11248 0.11785 Eigenvalues --- 0.12906 0.13323 0.13542 0.14061 0.14679 Eigenvalues --- 0.14795 0.15011 0.15339 0.15669 0.15807 Eigenvalues --- 0.15905 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16035 0.16755 0.17011 0.17306 0.18935 Eigenvalues --- 0.19588 0.19862 0.20118 0.20776 0.22104 Eigenvalues --- 0.22272 0.22372 0.22593 0.22656 0.22687 Eigenvalues --- 0.23469 0.24589 0.24908 0.24972 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25474 Eigenvalues --- 0.25621 0.25744 0.26691 0.26895 0.26910 Eigenvalues --- 0.27015 0.27714 0.27892 0.33616 0.33936 Eigenvalues --- 0.34033 0.34241 0.34281 0.34312 0.34410 Eigenvalues --- 0.34436 0.34438 0.34464 0.34600 0.37055 Eigenvalues --- 0.37274 0.37779 0.37789 0.38056 0.41198 Eigenvalues --- 0.41256 0.41298 0.41380 0.41489 0.41558 Eigenvalues --- 0.48495 0.48821 0.49268 0.51045 0.51190 Eigenvalues --- 0.51217 0.51348 0.51373 0.51392 0.54441 Eigenvalues --- 0.55909 0.56201 0.57500 0.61026 0.62249 Eigenvalues --- 0.63435 0.77006 0.77151 0.79488 0.80692 Eigenvalues --- 0.91520 0.92289 0.93144 0.94089 0.94636 Eigenvalues --- 0.95033 0.96872 0.97280 0.98183 1.00569 Eigenvalues --- 1.014491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.78713 -1.78713 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 0.207 Iteration 1 RMS(Cart)= 0.11861455 RMS(Int)= 0.00233516 Iteration 2 RMS(Cart)= 0.00529516 RMS(Int)= 0.00016376 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00016372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016372 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83179 0.12632 0.03489 -0.00211 0.03279 2.86458 R2 2.82584 0.08926 0.02420 0.00085 0.02505 2.85089 R3 2.80962 0.11073 0.02968 -0.00040 0.02928 2.83890 R4 2.75489 0.03813 0.01205 -0.00428 0.00777 2.76266 R5 2.83773 0.11537 0.03183 -0.00081 0.03102 2.86875 R6 2.83281 0.09849 0.02748 -0.00097 0.02652 2.85933 R7 2.81277 0.10829 0.02905 -0.00011 0.02894 2.84171 R8 2.74948 0.03550 0.01088 -0.00329 0.00759 2.75707 R9 2.56829 0.05019 0.01471 0.00509 0.01979 2.58809 R10 2.56763 0.03514 0.01023 0.00410 0.01433 2.58196 R11 1.72205 0.06805 0.02230 -0.00571 0.01659 1.73864 R12 1.72220 0.06760 0.02214 -0.00562 0.01652 1.73872 R13 2.69746 -0.00144 -0.00029 -0.00087 -0.00116 2.69630 R14 1.84629 -0.00692 -0.00205 -0.00095 -0.00300 1.84329 R15 2.69544 -0.00100 -0.00012 -0.00090 -0.00103 2.69441 R16 1.84682 -0.00685 -0.00201 -0.00100 -0.00301 1.84381 R17 2.69432 -0.00156 -0.00020 -0.00139 -0.00159 2.69274 R18 1.84772 -0.00761 -0.00225 -0.00108 -0.00333 1.84439 R19 2.69801 -0.00134 -0.00029 -0.00072 -0.00102 2.69699 R20 1.84806 -0.00687 -0.00203 -0.00097 -0.00300 1.84506 R21 2.69981 0.00010 0.00009 -0.00020 -0.00011 2.69969 R22 1.84633 -0.00710 -0.00211 -0.00097 -0.00307 1.84325 R23 2.38679 0.08989 0.02620 -0.00371 0.02248 2.40927 R24 1.72464 0.06937 0.02273 -0.00577 0.01697 1.74161 R25 2.71316 -0.00281 -0.00080 -0.00235 -0.00316 2.71000 R26 2.70549 -0.00444 -0.00129 -0.00213 -0.00342 2.70207 R27 2.71798 -0.01381 -0.00375 -0.00747 -0.01111 2.70688 R28 2.73125 -0.00800 -0.00221 -0.00460 -0.00681 2.72443 R29 2.31134 -0.00717 0.00116 -0.00695 -0.00580 2.30554 R30 2.32230 0.00457 0.00387 -0.00591 -0.00204 2.32026 R31 2.32463 0.01101 0.00581 -0.00635 -0.00053 2.32409 R32 2.70228 0.00720 0.00192 0.00258 0.00449 2.70678 R33 2.56937 0.03501 0.01049 0.00317 0.01366 2.58303 R34 2.56669 0.02985 0.00960 -0.00014 0.00943 2.57612 R35 2.52820 0.04928 0.01621 -0.00111 0.01514 2.54333 R36 2.52491 0.06015 0.01873 0.00114 0.01991 2.54482 R37 1.81632 0.05323 0.01745 -0.00118 0.01627 1.83259 R38 2.91346 -0.01316 -0.00374 -0.00733 -0.01108 2.90238 R39 2.07094 0.00240 0.00086 0.00014 0.00101 2.07194 R40 2.07002 0.00177 0.00071 -0.00023 0.00049 2.07051 R41 2.93255 -0.00944 -0.00276 -0.00799 -0.01066 2.92189 R42 2.07463 0.00191 0.00069 0.00013 0.00082 2.07544 R43 2.93650 -0.00157 -0.00046 -0.00005 -0.00049 2.93601 R44 2.07926 -0.00062 -0.00021 -0.00011 -0.00031 2.07894 R45 2.92130 0.00020 0.00003 0.00041 0.00044 2.92174 R46 2.07641 0.00252 0.00075 0.00088 0.00163 2.07804 R47 2.92615 -0.00348 -0.00107 0.00054 -0.00053 2.92562 R48 2.06997 0.00531 0.00163 0.00159 0.00322 2.07319 R49 2.91829 -0.00444 -0.00149 0.00100 -0.00049 2.91781 R50 2.06380 0.00039 0.00018 -0.00018 0.00000 2.06380 R51 2.07082 0.00196 0.00058 0.00070 0.00127 2.07210 R52 2.92798 -0.01162 -0.00358 -0.00165 -0.00535 2.92262 R53 2.06928 0.00406 0.00122 0.00133 0.00255 2.07183 R54 2.94764 -0.00832 -0.00249 -0.00158 -0.00416 2.94348 R55 2.06728 0.00164 0.00047 0.00063 0.00110 2.06838 R56 2.78334 0.03540 0.01071 0.00965 0.02035 2.80369 R57 2.06993 0.00385 0.00128 0.00070 0.00198 2.07191 R58 2.62390 0.05506 0.01755 0.00316 0.02071 2.64461 R59 2.55689 0.00593 0.00275 -0.00330 -0.00058 2.55631 R60 1.92948 0.05353 0.01761 0.00270 0.02031 1.94979 R61 1.92616 0.05153 0.01688 0.00279 0.01967 1.94583 A1 1.92596 -0.01960 -0.00629 -0.02158 -0.02884 1.89712 A2 1.90358 -0.00444 -0.00096 -0.01546 -0.01763 1.88594 A3 1.86371 0.01121 0.00387 0.01399 0.01802 1.88173 A4 1.93848 -0.02519 -0.00787 -0.02366 -0.03245 1.90603 A5 1.92161 0.01705 0.00488 0.02294 0.02814 1.94974 A6 1.90888 0.02263 0.00717 0.02535 0.03268 1.94157 A7 1.85752 -0.00434 -0.00084 -0.01489 -0.01642 1.84110 A8 1.94807 -0.03284 -0.01030 -0.02788 -0.03859 1.90948 A9 1.93792 0.00829 0.00202 0.01400 0.01628 1.95419 A10 1.90058 -0.00324 -0.00082 -0.00949 -0.01112 1.88946 A11 1.89945 0.01004 0.00324 0.01530 0.01848 1.91793 A12 1.91845 0.02191 0.00683 0.02228 0.02921 1.94766 A13 2.31834 0.02426 0.01002 -0.00221 0.00781 2.32615 A14 2.24118 -0.00369 0.00071 -0.01261 -0.01190 2.22928 A15 2.26745 0.00758 0.00421 -0.00696 -0.00275 2.26470 A16 2.10064 -0.00146 0.00137 -0.01689 -0.01552 2.08511 A17 2.10608 -0.00688 -0.00022 -0.02291 -0.02312 2.08295 A18 1.84636 0.00512 0.00158 0.00498 0.00656 1.85292 A19 1.83865 0.00495 0.00156 0.00452 0.00608 1.84473 A20 1.83723 0.00612 0.00186 0.00615 0.00802 1.84524 A21 1.84964 0.00458 0.00134 0.00505 0.00639 1.85604 A22 1.84826 0.00529 0.00158 0.00561 0.00719 1.85545 A23 2.10129 -0.01884 -0.00416 -0.03236 -0.03652 2.06478 A24 1.86842 -0.01058 -0.00343 -0.00340 -0.00689 1.86153 A25 2.04389 -0.00864 -0.00266 -0.00489 -0.00769 2.03620 A26 2.12967 -0.01559 -0.00509 -0.00534 -0.01041 2.11926 A27 2.09242 -0.00108 -0.00042 0.00102 0.00061 2.09304 A28 2.06016 0.01665 0.00550 0.00414 0.00961 2.06977 A29 2.14320 0.01845 0.00595 0.01302 0.01904 2.16224 A30 2.07218 -0.01242 -0.00400 -0.00926 -0.01330 2.05888 A31 2.06778 -0.00604 -0.00195 -0.00377 -0.00576 2.06201 A32 1.96326 -0.00625 -0.00155 -0.00722 -0.00878 1.95448 A33 1.91792 0.00076 0.00029 -0.00584 -0.00558 1.91235 A34 1.91898 0.00288 0.00103 0.00231 0.00337 1.92235 A35 1.88883 0.00048 -0.00015 0.00067 0.00046 1.88929 A36 1.88040 0.00309 0.00062 0.00825 0.00887 1.88927 A37 1.89270 -0.00082 -0.00022 0.00238 0.00214 1.89484 A38 1.86888 -0.01118 -0.00336 -0.01828 -0.02168 1.84720 A39 1.98688 -0.00071 -0.00017 -0.00623 -0.00647 1.98040 A40 1.90346 0.00590 0.00201 0.00666 0.00874 1.91220 A41 1.92055 0.00723 0.00205 -0.00122 0.00057 1.92113 A42 1.87330 0.00382 0.00110 0.01817 0.01934 1.89264 A43 1.90721 -0.00477 -0.00155 0.00222 0.00065 1.90786 A44 1.91497 -0.00245 -0.00086 -0.00121 -0.00197 1.91299 A45 1.82677 0.00666 0.00212 0.01009 0.01219 1.83896 A46 1.84598 0.00339 0.00107 0.01609 0.01705 1.86303 A47 2.08829 -0.00557 -0.00174 -0.00767 -0.00947 2.07882 A48 1.93607 -0.00368 -0.00111 -0.01567 -0.01682 1.91925 A49 1.83455 0.00330 0.00105 0.00283 0.00363 1.83817 A50 1.95999 -0.00740 -0.00241 -0.00877 -0.01116 1.94884 A51 1.79712 0.00781 0.00249 0.00720 0.00965 1.80677 A52 1.90421 0.00046 0.00015 0.00670 0.00688 1.91110 A53 1.98598 -0.00200 -0.00055 -0.00300 -0.00356 1.98242 A54 1.89121 0.00471 0.00142 0.00484 0.00625 1.89746 A55 1.92325 -0.00369 -0.00113 -0.00681 -0.00793 1.91532 A56 1.90596 -0.00433 -0.00152 -0.00458 -0.00610 1.89986 A57 1.95219 0.00812 0.00256 0.00912 0.01170 1.96389 A58 1.86403 0.00208 0.00068 0.01261 0.01325 1.87728 A59 1.92592 -0.00556 -0.00155 -0.00270 -0.00434 1.92159 A60 1.92014 0.00021 0.00005 -0.00923 -0.00915 1.91099 A61 1.89458 -0.00027 -0.00013 -0.00506 -0.00531 1.88927 A62 1.97435 0.00015 0.00007 -0.00720 -0.00725 1.96711 A63 1.97670 -0.00350 -0.00110 -0.00968 -0.01081 1.96589 A64 1.83831 0.00675 0.00209 0.02329 0.02543 1.86374 A65 1.80799 -0.00197 -0.00062 -0.00237 -0.00306 1.80493 A66 1.96715 -0.00286 -0.00088 -0.00593 -0.00677 1.96038 A67 1.90179 0.00107 0.00032 0.00080 0.00110 1.90289 A68 1.95309 0.00796 0.00250 0.00482 0.00726 1.96035 A69 2.00039 -0.00670 -0.00210 -0.01344 -0.01551 1.98488 A70 1.86686 0.00374 0.00117 0.01546 0.01659 1.88346 A71 1.82676 -0.00434 -0.00133 -0.00189 -0.00322 1.82354 A72 1.92125 -0.00168 -0.00052 -0.00245 -0.00307 1.91818 A73 1.89494 0.00075 0.00021 -0.00317 -0.00294 1.89200 A74 1.91123 0.00103 0.00037 0.00001 0.00050 1.91173 A75 1.92829 -0.00489 -0.00156 -0.00975 -0.01127 1.91702 A76 1.85060 0.00566 0.00177 0.01679 0.01847 1.86907 A77 1.94762 0.00039 0.00016 0.00945 0.00934 1.95696 A78 1.90739 0.00096 0.00027 -0.00439 -0.00405 1.90334 A79 1.91613 -0.00285 -0.00092 -0.01180 -0.01256 1.90357 A80 1.88651 -0.00632 -0.00195 -0.00974 -0.01155 1.87495 A81 1.91581 0.00256 0.00077 0.00204 0.00297 1.91878 A82 1.84838 0.00569 0.00180 0.01860 0.02032 1.86869 A83 1.96171 -0.00085 -0.00023 0.00724 0.00656 1.96826 A84 1.91324 0.00016 -0.00002 -0.00827 -0.00812 1.90513 A85 1.93416 -0.00097 -0.00028 -0.00923 -0.00941 1.92475 A86 1.92588 0.00596 0.00179 0.01244 0.01402 1.93990 A87 1.94588 -0.00055 -0.00018 -0.00085 -0.00097 1.94491 A88 1.83731 -0.00606 -0.00192 -0.01614 -0.01798 1.81933 A89 2.04918 -0.00504 -0.00149 -0.00157 -0.00304 2.04614 A90 1.86623 0.00122 0.00026 0.00039 0.00078 1.86701 A91 1.82217 0.00406 0.00139 0.00298 0.00431 1.82647 A92 2.03966 0.02550 0.01021 -0.00047 0.00970 2.04936 A93 2.09065 -0.02480 -0.00805 -0.01050 -0.01858 2.07207 A94 2.15285 -0.00070 -0.00216 0.01088 0.00868 2.16154 A95 2.17224 -0.01156 -0.00468 0.00010 -0.00464 2.16759 A96 2.02332 0.03679 0.01278 0.01022 0.02294 2.04627 A97 2.08742 -0.02520 -0.00809 -0.01003 -0.01811 2.06931 A98 2.08313 0.01017 0.00367 0.00154 0.00519 2.08832 A99 2.12506 0.01497 0.00424 0.00930 0.01351 2.13857 A100 2.07499 -0.02514 -0.00791 -0.01083 -0.01870 2.05629 A101 2.14491 0.00438 0.00132 -0.00138 -0.00013 2.14478 A102 2.10831 -0.01615 -0.00478 -0.01444 -0.01919 2.08912 A103 2.02988 0.01178 0.00346 0.01586 0.01935 2.04923 A104 2.05249 0.01085 0.00322 0.00516 0.00835 2.06084 A105 2.11530 -0.00825 -0.00234 -0.00657 -0.00889 2.10641 A106 2.11539 -0.00260 -0.00088 0.00141 0.00054 2.11594 D1 -0.99815 0.01900 0.00583 0.01954 0.02492 -0.97323 D2 1.13577 -0.02789 -0.00894 -0.03395 -0.04251 1.09326 D3 -3.08644 0.00271 0.00110 -0.00440 -0.00324 -3.08968 D4 2.86406 -0.01564 -0.00487 -0.02349 -0.02762 2.83644 D5 0.75081 0.01991 0.00628 0.02628 0.03186 0.78268 D6 -1.36620 -0.00338 -0.00090 -0.00542 -0.00634 -1.37254 D7 0.82689 0.02220 0.00725 0.02370 0.03052 0.85741 D8 2.95324 -0.02156 -0.00667 -0.02891 -0.03505 2.91819 D9 -1.20548 -0.00143 -0.00078 0.00143 0.00055 -1.20494 D10 2.75441 -0.01184 -0.00352 -0.01670 -0.01977 2.73464 D11 0.68295 0.01289 0.00390 0.01932 0.02273 0.70569 D12 -1.46424 0.00211 0.00095 0.00039 0.00137 -1.46288 D13 -0.82010 0.01919 0.00576 0.02373 0.02934 -0.79076 D14 1.28225 -0.02407 -0.00750 -0.02306 -0.03045 1.25180 D15 -2.90979 0.00645 0.00213 0.00734 0.00951 -2.90028 D16 2.89751 -0.01020 -0.00274 -0.02039 -0.02263 2.87488 D17 0.85190 0.01646 0.00508 0.02017 0.02497 0.87687 D18 -1.22743 -0.00682 -0.00234 -0.00595 -0.00849 -1.23592 D19 -3.06533 -0.00224 -0.00069 -0.01053 -0.01119 -3.07652 D20 1.11229 0.00078 0.00033 -0.00251 -0.00221 1.11008 D21 -0.96971 -0.00046 -0.00021 -0.00325 -0.00346 -0.97317 D22 2.96895 0.00299 0.00095 0.03527 0.03614 3.00510 D23 -1.18757 0.00373 0.00104 0.01677 0.01788 -1.16969 D24 0.94714 0.00146 0.00041 0.02029 0.02071 0.96785 D25 3.08450 0.00313 0.00086 0.02925 0.03014 3.11464 D26 -1.06175 -0.00151 -0.00045 0.02872 0.02816 -1.03359 D27 1.00874 0.00403 0.00124 0.03554 0.03686 1.04560 D28 1.19270 0.00335 0.00105 0.02572 0.02673 1.21943 D29 -3.03988 -0.00156 -0.00048 0.01074 0.01032 -3.02956 D30 -0.96321 0.00215 0.00065 0.02136 0.02198 -0.94123 D31 -1.03648 -0.00438 -0.00135 -0.02362 -0.02503 -1.06151 D32 -3.11290 0.00014 0.00002 -0.01515 -0.01517 -3.12807 D33 1.06893 0.00070 0.00023 -0.01375 -0.01341 1.05552 D34 -0.91876 -0.00286 -0.00088 -0.00722 -0.00825 -0.92701 D35 -3.07076 -0.00078 -0.00028 -0.01260 -0.01281 -3.08357 D36 1.13719 0.00192 0.00060 -0.00312 -0.00245 1.13474 D37 3.09660 0.00058 0.00015 -0.01105 -0.01076 3.08584 D38 -1.04139 -0.00292 -0.00091 -0.00710 -0.00825 -1.04964 D39 1.04738 0.00057 0.00019 -0.00627 -0.00599 1.04138 D40 -3.13318 -0.00149 -0.00040 -0.00541 -0.00581 -3.13899 D41 0.00108 -0.00299 -0.00088 -0.01928 -0.02015 -0.01907 D42 -2.93830 0.00225 0.00074 0.01994 0.02065 -2.91764 D43 -0.67686 -0.00166 -0.00052 0.01656 0.01597 -0.66089 D44 1.25568 0.00598 0.00189 0.02996 0.03193 1.28761 D45 2.87962 -0.00001 0.00006 -0.01378 -0.01371 2.86592 D46 0.73625 0.00142 0.00043 -0.01001 -0.00950 0.72675 D47 -1.30651 0.00149 0.00040 -0.00878 -0.00839 -1.31490 D48 -3.07733 -0.00092 -0.00037 -0.00232 -0.00260 -3.07993 D49 1.03808 0.00274 0.00074 0.01798 0.01872 1.05680 D50 -1.03556 0.00220 0.00082 0.00531 0.00604 -1.02952 D51 -0.97249 0.00303 0.00086 0.01221 0.01312 -0.95937 D52 1.33745 0.00082 0.00021 0.02015 0.02042 1.35786 D53 -2.98018 0.00203 0.00072 0.01452 0.01538 -2.96479 D54 1.20057 0.00152 0.00052 0.00466 0.00522 1.20579 D55 -0.90950 -0.00128 -0.00032 -0.00237 -0.00265 -0.91215 D56 -3.04939 0.00201 0.00066 0.01433 0.01492 -3.03447 D57 -1.89372 0.00155 0.00051 0.00895 0.00948 -1.88424 D58 2.27939 -0.00125 -0.00034 0.00192 0.00162 2.28101 D59 0.13950 0.00204 0.00064 0.01862 0.01918 0.15869 D60 -0.06103 0.00302 0.00098 0.02050 0.02140 -0.03963 D61 3.10294 0.00076 0.00022 0.00471 0.00495 3.10790 D62 3.03410 0.00255 0.00085 0.01621 0.01697 3.05106 D63 -0.08511 0.00028 0.00009 0.00042 0.00052 -0.08459 D64 3.13443 0.00024 0.00010 -0.00211 -0.00208 3.13236 D65 0.00747 -0.00059 -0.00017 -0.00565 -0.00582 0.00165 D66 0.03828 0.00112 0.00036 0.00227 0.00260 0.04088 D67 -3.08868 0.00029 0.00009 -0.00127 -0.00115 -3.08983 D68 -3.03817 -0.00205 -0.00065 -0.01530 -0.01605 -3.05423 D69 0.08290 -0.00050 -0.00015 -0.00093 -0.00106 0.08184 D70 0.09501 -0.00248 -0.00078 -0.01745 -0.01831 0.07670 D71 -3.06710 -0.00093 -0.00028 -0.00307 -0.00331 -3.07041 D72 3.10814 -0.00004 -0.00002 0.00196 0.00194 3.11008 D73 -0.02898 -0.00057 -0.00018 -0.00069 -0.00089 -0.02987 D74 -0.02507 0.00042 0.00012 0.00413 0.00423 -0.02084 D75 3.12100 -0.00011 -0.00005 0.00147 0.00140 3.12240 D76 1.06944 0.00065 0.00017 0.07131 0.07146 1.14091 D77 3.10234 0.00419 0.00131 0.07242 0.07373 -3.10712 D78 -1.03514 0.00156 0.00054 0.06520 0.06572 -0.96942 D79 -3.09152 -0.00206 -0.00056 0.05980 0.05923 -3.03229 D80 -1.05862 0.00147 0.00058 0.06091 0.06149 -0.99713 D81 1.08708 -0.00116 -0.00020 0.05368 0.05348 1.14057 D82 -1.04834 -0.00113 -0.00058 0.06735 0.06678 -0.98156 D83 0.98456 0.00241 0.00056 0.06846 0.06904 1.05360 D84 3.13026 -0.00023 -0.00021 0.06123 0.06103 -3.09189 D85 -0.90476 0.00675 0.00223 0.01729 0.01951 -0.88525 D86 -3.05738 0.00314 0.00108 0.01071 0.01180 -3.04557 D87 1.13575 0.00685 0.00219 0.02456 0.02674 1.16249 D88 1.19305 -0.00290 -0.00072 -0.01135 -0.01209 1.18096 D89 -0.95957 -0.00650 -0.00188 -0.01793 -0.01980 -0.97937 D90 -3.04962 -0.00279 -0.00076 -0.00408 -0.00486 -3.05449 D91 -3.03740 0.00314 0.00090 0.01134 0.01222 -3.02519 D92 1.09317 -0.00046 -0.00025 0.00476 0.00451 1.09767 D93 -0.99689 0.00325 0.00086 0.01860 0.01944 -0.97745 D94 2.47364 -0.00149 -0.00041 -0.03226 -0.03265 2.44099 D95 0.32653 0.00403 0.00130 -0.01475 -0.01346 0.31307 D96 -1.72634 0.00534 0.00173 -0.01137 -0.00965 -1.73599 D97 -1.65602 -0.00293 -0.00094 -0.03054 -0.03148 -1.68750 D98 2.48006 0.00259 0.00077 -0.01303 -0.01229 2.46777 D99 0.42719 0.00390 0.00119 -0.00965 -0.00848 0.41871 D100 0.53285 -0.00912 -0.00282 -0.05507 -0.05791 0.47493 D101 -1.61426 -0.00360 -0.00110 -0.03756 -0.03872 -1.65299 D102 2.61605 -0.00229 -0.00068 -0.03418 -0.03492 2.58114 D103 -2.66963 0.00347 0.00104 0.01202 0.01307 -2.65656 D104 -0.49324 -0.00294 -0.00094 -0.00292 -0.00387 -0.49711 D105 1.54006 -0.00520 -0.00167 -0.00880 -0.01046 1.52961 D106 1.48766 0.00842 0.00264 0.01961 0.02227 1.50992 D107 -2.61913 0.00201 0.00065 0.00466 0.00532 -2.61381 D108 -0.58583 -0.00024 -0.00007 -0.00122 -0.00126 -0.58709 D109 -0.64042 0.00647 0.00202 0.02053 0.02254 -0.61788 D110 1.53598 0.00007 0.00004 0.00558 0.00559 1.54157 D111 -2.71391 -0.00219 -0.00068 -0.00030 -0.00099 -2.71490 D112 2.91762 0.00844 0.00269 -0.00590 -0.00320 2.91441 D113 -1.22503 0.00321 0.00108 -0.01191 -0.01088 -1.23591 D114 0.89751 0.00053 0.00021 -0.02357 -0.02337 0.87414 D115 -1.24007 0.00458 0.00142 -0.00739 -0.00605 -1.24612 D116 0.90048 -0.00066 -0.00020 -0.01340 -0.01373 0.88674 D117 3.02301 -0.00333 -0.00106 -0.02507 -0.02622 2.99679 D118 0.86536 0.00128 0.00044 -0.02357 -0.02311 0.84224 D119 3.00590 -0.00395 -0.00117 -0.02957 -0.03079 2.97511 D120 -1.15475 -0.00663 -0.00204 -0.04124 -0.04328 -1.19803 D121 0.10067 0.00444 0.00137 0.02265 0.02401 0.12468 D122 -2.04539 0.00162 0.00047 0.02612 0.02651 -2.01888 D123 2.18640 0.00544 0.00166 0.03142 0.03306 2.21946 D124 2.24622 0.00132 0.00042 0.00675 0.00719 2.25342 D125 0.10017 -0.00150 -0.00048 0.01023 0.00969 0.10986 D126 -1.95122 0.00232 0.00071 0.01552 0.01623 -1.93499 D127 -1.93904 -0.00254 -0.00077 -0.00102 -0.00178 -1.94082 D128 2.19809 -0.00537 -0.00168 0.00245 0.00072 2.19880 D129 0.14669 -0.00155 -0.00049 0.00775 0.00726 0.15396 D130 -2.88857 -0.00089 -0.00025 0.04404 0.04369 -2.84488 D131 1.27763 0.00075 0.00027 0.04353 0.04373 1.32136 D132 -0.88158 0.00248 0.00080 0.05642 0.05721 -0.82437 D133 1.26387 0.00096 0.00026 0.04436 0.04459 1.30846 D134 -0.85312 0.00260 0.00078 0.04385 0.04463 -0.80849 D135 -3.01233 0.00434 0.00132 0.05674 0.05811 -2.95422 D136 -0.85360 0.00143 0.00044 0.05171 0.05215 -0.80145 D137 -2.97059 0.00307 0.00096 0.05120 0.05219 -2.91840 D138 1.15339 0.00480 0.00149 0.06409 0.06566 1.21905 D139 -1.25302 0.00574 0.00187 -0.03569 -0.03384 -1.28685 D140 2.77470 0.00529 0.00172 -0.04514 -0.04340 2.73130 D141 0.73636 0.00225 0.00065 -0.04828 -0.04764 0.68872 D142 0.84712 -0.00106 -0.00023 -0.04185 -0.04211 0.80501 D143 -1.40834 -0.00152 -0.00037 -0.05130 -0.05168 -1.46002 D144 2.83650 -0.00456 -0.00145 -0.05445 -0.05592 2.78059 D145 2.99463 -0.00219 -0.00063 -0.05421 -0.05488 2.93975 D146 0.73917 -0.00265 -0.00077 -0.06366 -0.06445 0.67472 D147 -1.29917 -0.00569 -0.00185 -0.06680 -0.06868 -1.36786 D148 0.93215 -0.00537 -0.00161 -0.05576 -0.05727 0.87488 D149 -2.21727 -0.00685 -0.00207 -0.07063 -0.07260 -2.28987 D150 -3.10503 -0.00187 -0.00054 -0.03995 -0.04059 3.13757 D151 0.02874 -0.00336 -0.00101 -0.05482 -0.05593 -0.02719 D152 -1.04291 -0.00025 -0.00004 -0.03819 -0.03822 -1.08114 D153 2.09085 -0.00174 -0.00051 -0.05306 -0.05356 2.03729 D154 3.12678 -0.00050 -0.00016 -0.00042 -0.00059 3.12619 D155 -0.01844 0.00006 0.00002 0.00046 0.00047 -0.01797 D156 -0.01940 0.00003 0.00001 0.00227 0.00230 -0.01710 D157 3.11856 0.00059 0.00019 0.00316 0.00336 3.12193 D158 0.01382 -0.00003 0.00000 -0.00318 -0.00319 0.01063 D159 -3.12414 -0.00058 -0.00018 -0.00405 -0.00424 -3.12838 D160 3.14140 0.00054 0.00019 -0.00002 0.00018 3.14157 D161 0.00344 -0.00000 0.00001 -0.00089 -0.00087 0.00256 Item Value Threshold Converged? Maximum Force 0.126324 0.002500 NO RMS Force 0.020650 0.001667 NO Maximum Displacement 0.457857 0.010000 NO RMS Displacement 0.120612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.696446 -2.844967 -0.903352 2 15 0 1.531037 -0.454277 -2.063381 3 8 0 1.684315 -1.785471 -1.349951 4 8 0 -0.337399 -2.198475 -0.015003 5 8 0 2.760609 0.346248 -1.693582 6 8 0 0.021307 -3.397251 -2.126470 7 8 0 0.322958 0.263401 -1.527838 8 8 0 2.055779 2.528999 -0.112518 9 8 0 -5.063902 -0.709960 3.077686 10 8 0 -3.659501 -2.970802 2.850903 11 8 0 3.433124 0.382512 2.554113 12 8 0 4.490377 3.570344 1.166519 13 8 0 6.821703 -0.407146 -0.136632 14 8 0 -2.693078 -0.510574 0.444646 15 8 0 4.581763 1.214866 -0.736647 16 8 0 1.443745 -3.883624 -0.196247 17 8 0 1.461185 -0.616121 -3.511671 18 8 0 6.269875 -0.195734 1.912109 19 8 0 -5.290407 -0.274452 -1.115089 20 8 0 -5.927185 4.031919 -1.901172 21 7 0 -4.310279 1.181921 0.361609 22 7 0 -5.630208 1.873992 -1.432189 23 6 0 -1.567689 -2.689047 0.333436 24 6 0 3.355725 0.521444 -0.476227 25 6 0 -3.724874 0.161932 1.179284 26 6 0 -2.365275 -1.689595 1.184235 27 6 0 2.491814 1.327319 0.521248 28 6 0 -4.630931 -0.966944 1.743723 29 6 0 -3.742345 -2.225344 1.639348 30 6 0 3.290811 1.597771 1.819436 31 6 0 4.684577 2.202535 1.530289 32 6 0 5.443058 1.453421 0.394629 33 6 0 6.194212 0.230755 0.771547 34 6 0 -5.075706 0.870544 -0.727209 35 6 0 -5.404863 3.178622 -1.185901 36 6 0 -4.058764 2.494945 0.628231 37 6 0 -4.571170 3.505700 -0.110501 38 1 0 0.531923 -3.663482 -2.844020 39 1 0 0.217101 1.160494 -1.702726 40 1 0 1.496917 2.992273 0.539025 41 1 0 -5.693246 0.032779 3.012451 42 1 0 -3.067488 -3.722640 2.658924 43 1 0 2.533222 0.019199 2.661166 44 1 0 5.380236 3.948706 1.038404 45 1 0 6.774593 -0.094404 -1.002286 46 1 0 -6.220141 1.642275 -2.166174 47 1 0 -1.444508 -3.611640 0.912917 48 1 0 -2.151382 -2.916933 -0.565371 49 1 0 3.596124 -0.457469 -0.040162 50 1 0 -3.243749 0.615438 2.058564 51 1 0 -1.764119 -1.416053 2.063452 52 1 0 1.597744 0.747728 0.782601 53 1 0 -5.530898 -1.115751 1.143195 54 1 0 -4.161190 -2.881823 0.867383 55 1 0 2.723404 2.291486 2.450963 56 1 0 5.276947 2.195870 2.450655 57 1 0 6.206570 2.141015 0.012042 58 1 0 -3.445469 2.747708 1.418523 59 1 0 -4.355057 4.488709 0.106860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1307861 0.0502998 0.0455516 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5149.1706976476 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.03928235 A.U. after 12 cycles Convg = 0.7982D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.104093338 RMS 0.016933177 Step number 3 out of a maximum of 338 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 --- 0.00231 0.00286 0.00437 0.00481 0.00979 Eigenvalues --- 0.01175 0.01281 0.01314 0.01320 0.01324 Eigenvalues --- 0.01333 0.01340 0.01346 0.01939 0.01999 Eigenvalues --- 0.02411 0.02470 0.02512 0.02572 0.02622 Eigenvalues --- 0.02662 0.02665 0.02740 0.02806 0.02856 Eigenvalues --- 0.02891 0.02993 0.03257 0.03545 0.03989 Eigenvalues --- 0.04211 0.04353 0.04557 0.04594 0.04731 Eigenvalues --- 0.04981 0.05031 0.05044 0.05049 0.05199 Eigenvalues --- 0.05256 0.05268 0.05317 0.05352 0.05409 Eigenvalues --- 0.05438 0.05473 0.05477 0.05765 0.06013 Eigenvalues --- 0.06047 0.06060 0.06288 0.06511 0.06807 Eigenvalues --- 0.07070 0.07396 0.07850 0.08260 0.08891 Eigenvalues --- 0.09434 0.10516 0.10612 0.11291 0.11756 Eigenvalues --- 0.13496 0.13702 0.14006 0.14029 0.14642 Eigenvalues --- 0.14773 0.15153 0.15408 0.15427 0.15590 Eigenvalues --- 0.15657 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16076 0.16822 0.17109 0.17401 0.18960 Eigenvalues --- 0.19615 0.19883 0.20051 0.20576 0.22082 Eigenvalues --- 0.22162 0.22365 0.22386 0.22431 0.22450 Eigenvalues --- 0.23432 0.24585 0.24735 0.24968 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25225 0.25491 Eigenvalues --- 0.25547 0.25733 0.26679 0.26872 0.26980 Eigenvalues --- 0.27025 0.27710 0.27873 0.33616 0.33937 Eigenvalues --- 0.34033 0.34240 0.34281 0.34312 0.34412 Eigenvalues --- 0.34436 0.34438 0.34465 0.34600 0.37064 Eigenvalues --- 0.37254 0.37729 0.37820 0.38078 0.41193 Eigenvalues --- 0.41222 0.41272 0.41332 0.41483 0.41544 Eigenvalues --- 0.48498 0.48834 0.49267 0.50910 0.51199 Eigenvalues --- 0.51217 0.51350 0.51374 0.51395 0.53802 Eigenvalues --- 0.55654 0.55939 0.57126 0.61005 0.62052 Eigenvalues --- 0.63190 0.73015 0.77010 0.77155 0.80378 Eigenvalues --- 0.91519 0.92256 0.93140 0.94093 0.94712 Eigenvalues --- 0.95025 0.96606 0.97165 0.98177 1.00606 Eigenvalues --- 1.026541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.886 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 5.09115 -4.09115 Cosine: 0.886 > 0.500 Length: 1.128 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.13391757 RMS(Int)= 0.00377772 Iteration 2 RMS(Cart)= 0.00834030 RMS(Int)= 0.00031596 Iteration 3 RMS(Cart)= 0.00002373 RMS(Int)= 0.00031567 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031567 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86458 0.10409 0.03308 0.01052 0.04361 2.90819 R2 2.85089 0.07415 0.02527 0.00884 0.03411 2.88500 R3 2.83890 0.09226 0.02954 0.01066 0.04020 2.87909 R4 2.76266 0.02707 0.00784 -0.00289 0.00495 2.76761 R5 2.86875 0.09581 0.03130 0.01095 0.04225 2.91100 R6 2.85933 0.08101 0.02675 0.00832 0.03507 2.89440 R7 2.84171 0.08979 0.02920 0.00997 0.03917 2.88088 R8 2.75707 0.02573 0.00766 -0.00191 0.00575 2.76282 R9 2.58809 0.04247 0.01997 0.00880 0.02877 2.61685 R10 2.58196 0.03006 0.01445 0.00708 0.02153 2.60349 R11 1.73864 0.05630 0.01674 0.00585 0.02259 1.76123 R12 1.73872 0.05616 0.01667 0.00620 0.02287 1.76159 R13 2.69630 -0.00238 -0.00117 -0.00400 -0.00518 2.69113 R14 1.84329 -0.00541 -0.00303 -0.00024 -0.00327 1.84002 R15 2.69441 -0.00216 -0.00104 -0.00435 -0.00539 2.68902 R16 1.84381 -0.00538 -0.00304 -0.00032 -0.00336 1.84045 R17 2.69274 -0.00301 -0.00160 -0.00568 -0.00728 2.68545 R18 1.84439 -0.00582 -0.00336 0.00005 -0.00331 1.84108 R19 2.69699 -0.00165 -0.00103 -0.00198 -0.00301 2.69398 R20 1.84506 -0.00555 -0.00303 -0.00071 -0.00374 1.84131 R21 2.69969 -0.00031 -0.00011 -0.00122 -0.00133 2.69836 R22 1.84325 -0.00563 -0.00310 -0.00046 -0.00357 1.83969 R23 2.40927 0.07455 0.02268 0.00791 0.03059 2.43987 R24 1.74161 0.05774 0.01712 0.00656 0.02368 1.76529 R25 2.71000 -0.00346 -0.00319 -0.00368 -0.00693 2.70308 R26 2.70207 -0.00328 -0.00345 0.00018 -0.00314 2.69893 R27 2.70688 -0.01132 -0.01120 0.00122 -0.00981 2.69707 R28 2.72443 -0.00609 -0.00687 0.00083 -0.00587 2.71857 R29 2.30554 -0.00580 -0.00585 -0.00158 -0.00743 2.29811 R30 2.32026 0.00214 -0.00206 -0.00273 -0.00479 2.31547 R31 2.32409 0.00649 -0.00054 -0.00348 -0.00402 2.32008 R32 2.70678 0.00745 0.00453 0.00603 0.01057 2.71734 R33 2.58303 0.02901 0.01378 0.00483 0.01861 2.60164 R34 2.57612 0.02400 0.00951 0.00187 0.01134 2.58746 R35 2.54333 0.03924 0.01527 0.00223 0.01755 2.56088 R36 2.54482 0.04953 0.02009 0.00634 0.02648 2.57130 R37 1.83259 0.04338 0.01641 0.00438 0.02079 1.85339 R38 2.90238 -0.01091 -0.01118 -0.00386 -0.01504 2.88734 R39 2.07194 0.00211 0.00101 0.00082 0.00184 2.07378 R40 2.07051 0.00111 0.00049 -0.00109 -0.00059 2.06991 R41 2.92189 -0.00688 -0.01076 0.00530 -0.00524 2.91665 R42 2.07544 0.00135 0.00083 -0.00055 0.00027 2.07572 R43 2.93601 -0.00055 -0.00050 0.00374 0.00315 2.93916 R44 2.07894 -0.00047 -0.00032 0.00004 -0.00028 2.07867 R45 2.92174 0.00017 0.00044 -0.00071 -0.00022 2.92152 R46 2.07804 0.00187 0.00164 -0.00024 0.00141 2.07945 R47 2.92562 -0.00291 -0.00053 -0.00164 -0.00233 2.92328 R48 2.07319 0.00418 0.00324 0.00032 0.00356 2.07675 R49 2.91781 -0.00248 -0.00049 0.00414 0.00362 2.92143 R50 2.06380 0.00008 0.00000 -0.00085 -0.00084 2.06296 R51 2.07210 0.00164 0.00129 0.00050 0.00178 2.07388 R52 2.92262 -0.01045 -0.00540 -0.01253 -0.01812 2.90450 R53 2.07183 0.00327 0.00257 0.00055 0.00312 2.07495 R54 2.94348 -0.00791 -0.00420 -0.01090 -0.01528 2.92820 R55 2.06838 0.00112 0.00111 -0.00046 0.00065 2.06903 R56 2.80369 0.02807 0.02053 0.00289 0.02342 2.82711 R57 2.07191 0.00288 0.00200 -0.00040 0.00160 2.07351 R58 2.64461 0.04487 0.02089 0.00555 0.02644 2.67105 R59 2.55631 0.00404 -0.00058 -0.00197 -0.00260 2.55371 R60 1.94979 0.04303 0.02049 0.00389 0.02438 1.97417 R61 1.94583 0.04162 0.01985 0.00429 0.02414 1.96997 A1 1.89712 -0.01573 -0.02910 0.00223 -0.02862 1.86850 A2 1.88594 -0.00394 -0.01779 0.00323 -0.01670 1.86924 A3 1.88173 0.00863 0.01818 -0.00065 0.01780 1.89952 A4 1.90603 -0.02099 -0.03274 -0.00456 -0.03888 1.86715 A5 1.94974 0.01355 0.02839 0.00072 0.02966 1.97940 A6 1.94157 0.01759 0.03297 -0.00072 0.03256 1.97413 A7 1.84110 -0.00300 -0.01656 0.00530 -0.01249 1.82862 A8 1.90948 -0.02581 -0.03894 0.00007 -0.03957 1.86991 A9 1.95419 0.00662 0.01642 0.00147 0.01831 1.97250 A10 1.88946 -0.00351 -0.01122 -0.00215 -0.01471 1.87475 A11 1.91793 0.00702 0.01864 -0.00470 0.01389 1.93182 A12 1.94766 0.01714 0.02947 0.00013 0.02983 1.97749 A13 2.32615 0.02142 0.00788 0.01018 0.01806 2.34422 A14 2.22928 -0.00412 -0.01201 -0.00898 -0.02098 2.20830 A15 2.26470 0.00585 -0.00277 -0.00258 -0.00535 2.25936 A16 2.08511 -0.00132 -0.01566 -0.00549 -0.02115 2.06396 A17 2.08295 -0.00648 -0.02333 -0.01341 -0.03674 2.04621 A18 1.85292 0.00396 0.00662 0.00012 0.00673 1.85966 A19 1.84473 0.00397 0.00613 0.00119 0.00732 1.85205 A20 1.84524 0.00489 0.00809 0.00141 0.00950 1.85474 A21 1.85604 0.00445 0.00645 0.00735 0.01380 1.86984 A22 1.85545 0.00452 0.00725 0.00356 0.01082 1.86626 A23 2.06478 -0.01548 -0.03684 -0.01111 -0.04796 2.01682 A24 1.86153 -0.00741 -0.00695 0.00905 0.00163 1.86316 A25 2.03620 -0.00725 -0.00776 -0.00191 -0.01000 2.02620 A26 2.11926 -0.01240 -0.01050 -0.00155 -0.01205 2.10721 A27 2.09304 -0.00076 0.00062 0.00051 0.00112 2.09416 A28 2.06977 0.01313 0.00969 0.00059 0.01019 2.07996 A29 2.16224 0.01480 0.01921 0.00367 0.02297 2.18522 A30 2.05888 -0.00993 -0.01342 -0.00234 -0.01581 2.04307 A31 2.06201 -0.00486 -0.00581 -0.00135 -0.00721 2.05480 A32 1.95448 -0.00516 -0.00886 -0.00270 -0.01157 1.94291 A33 1.91235 0.00096 -0.00563 0.00667 0.00102 1.91337 A34 1.92235 0.00217 0.00340 -0.00552 -0.00209 1.92025 A35 1.88929 0.00054 0.00047 0.00465 0.00505 1.89434 A36 1.88927 0.00225 0.00895 -0.00338 0.00554 1.89481 A37 1.89484 -0.00067 0.00216 0.00042 0.00254 1.89737 A38 1.84720 -0.00839 -0.02187 0.00680 -0.01500 1.83220 A39 1.98040 0.00038 -0.00653 0.00689 0.00030 1.98070 A40 1.91220 0.00414 0.00882 -0.00966 -0.00074 1.91146 A41 1.92113 0.00568 0.00058 0.00911 0.00942 1.93055 A42 1.89264 0.00270 0.01951 -0.00559 0.01388 1.90652 A43 1.90786 -0.00434 0.00066 -0.00767 -0.00712 1.90074 A44 1.91299 -0.00186 -0.00199 -0.00139 -0.00302 1.90998 A45 1.83896 0.00513 0.01230 0.00369 0.01557 1.85453 A46 1.86303 0.00247 0.01720 -0.00052 0.01652 1.87955 A47 2.07882 -0.00423 -0.00955 0.00076 -0.00871 2.07011 A48 1.91925 -0.00276 -0.01697 0.00052 -0.01660 1.90266 A49 1.83817 0.00229 0.00366 -0.00314 -0.00002 1.83815 A50 1.94884 -0.00549 -0.01125 0.00048 -0.01069 1.93815 A51 1.80677 0.00584 0.00973 -0.00212 0.00739 1.81416 A52 1.91110 0.00032 0.00694 0.00134 0.00842 1.91951 A53 1.98242 -0.00145 -0.00359 0.00049 -0.00301 1.97941 A54 1.89746 0.00355 0.00631 -0.00040 0.00586 1.90333 A55 1.91532 -0.00282 -0.00800 0.00022 -0.00776 1.90756 A56 1.89986 -0.00268 -0.00615 -0.00006 -0.00590 1.89396 A57 1.96389 0.00576 0.01180 -0.00628 0.00554 1.96943 A58 1.87728 0.00171 0.01337 0.00379 0.01703 1.89431 A59 1.92159 -0.00450 -0.00438 -0.00219 -0.00714 1.91445 A60 1.91099 -0.00010 -0.00923 0.00372 -0.00547 1.90552 A61 1.88927 -0.00011 -0.00536 0.00142 -0.00393 1.88534 A62 1.96711 0.00001 -0.00731 -0.00280 -0.01028 1.95683 A63 1.96589 -0.00243 -0.01091 -0.00026 -0.01109 1.95480 A64 1.86374 0.00505 0.02565 -0.00348 0.02218 1.88592 A65 1.80493 -0.00176 -0.00309 0.00104 -0.00265 1.80228 A66 1.96038 -0.00209 -0.00683 0.00187 -0.00470 1.95568 A67 1.90289 0.00088 0.00111 0.00412 0.00529 1.90817 A68 1.96035 0.00590 0.00732 -0.00168 0.00569 1.96605 A69 1.98488 -0.00482 -0.01565 0.00127 -0.01426 1.97062 A70 1.88346 0.00281 0.01674 -0.00083 0.01582 1.89928 A71 1.82354 -0.00340 -0.00325 -0.00107 -0.00462 1.81892 A72 1.91818 -0.00127 -0.00309 0.00025 -0.00301 1.91517 A73 1.89200 0.00049 -0.00297 0.00221 -0.00062 1.89138 A74 1.91173 0.00117 0.00050 0.00343 0.00365 1.91538 A75 1.91702 -0.00522 -0.01137 -0.01619 -0.02726 1.88976 A76 1.86907 0.00509 0.01864 0.01585 0.03419 1.90326 A77 1.95696 0.00108 0.00942 -0.01597 -0.00742 1.94954 A78 1.90334 0.00059 -0.00409 0.00929 0.00537 1.90871 A79 1.90357 -0.00249 -0.01267 0.00528 -0.00702 1.89655 A80 1.87495 -0.00458 -0.01165 0.00598 -0.00518 1.86978 A81 1.91878 0.00289 0.00300 0.01533 0.01825 1.93703 A82 1.86869 0.00444 0.02050 0.01480 0.03516 1.90385 A83 1.96826 -0.00187 0.00661 -0.03279 -0.02710 1.94116 A84 1.90513 0.00010 -0.00819 -0.00023 -0.00861 1.89652 A85 1.92475 -0.00072 -0.00950 -0.00055 -0.01039 1.91437 A86 1.93990 0.00611 0.01415 -0.00293 0.01042 1.95032 A87 1.94491 -0.00035 -0.00098 -0.00828 -0.00910 1.93582 A88 1.81933 -0.00489 -0.01814 0.01651 -0.00158 1.81775 A89 2.04614 -0.00625 -0.00307 -0.02119 -0.02414 2.02200 A90 1.86701 0.00113 0.00079 0.01103 0.01206 1.87908 A91 1.82647 0.00419 0.00434 0.01200 0.01637 1.84284 A92 2.04936 0.02330 0.00979 0.01535 0.02503 2.07439 A93 2.07207 -0.02072 -0.01874 -0.00726 -0.02610 2.04597 A94 2.16154 -0.00259 0.00876 -0.00737 0.00129 2.16283 A95 2.16759 -0.00887 -0.00469 0.00149 -0.00325 2.16434 A96 2.04627 0.02903 0.02315 0.00114 0.02423 2.07050 A97 2.06931 -0.02015 -0.01827 -0.00274 -0.02102 2.04829 A98 2.08832 0.00802 0.00524 0.00005 0.00526 2.09357 A99 2.13857 0.01225 0.01363 0.00396 0.01756 2.15614 A100 2.05629 -0.02028 -0.01886 -0.00401 -0.02282 2.03347 A101 2.14478 0.00387 -0.00013 0.00200 0.00178 2.14656 A102 2.08912 -0.01329 -0.01936 -0.00603 -0.02535 2.06377 A103 2.04923 0.00942 0.01953 0.00403 0.02360 2.07283 A104 2.06084 0.00865 0.00843 0.00123 0.00962 2.07046 A105 2.10641 -0.00671 -0.00897 -0.00255 -0.01150 2.09490 A106 2.11594 -0.00194 0.00055 0.00131 0.00187 2.11781 D1 -0.97323 0.01404 0.02515 -0.00872 0.01561 -0.95762 D2 1.09326 -0.02190 -0.04289 -0.01109 -0.05325 1.04001 D3 -3.08968 0.00176 -0.00327 -0.01050 -0.01368 -3.10336 D4 2.83644 -0.01119 -0.02787 0.00069 -0.02582 2.81062 D5 0.78268 0.01437 0.03215 -0.00190 0.02891 0.81158 D6 -1.37254 -0.00241 -0.00640 0.00176 -0.00467 -1.37721 D7 0.85741 0.01692 0.03079 0.00250 0.03242 0.88983 D8 2.91819 -0.01578 -0.03536 0.00448 -0.02983 2.88837 D9 -1.20494 -0.00135 0.00055 0.00172 0.00208 -1.20286 D10 2.73464 -0.00849 -0.01995 0.00367 -0.01551 2.71913 D11 0.70569 0.00965 0.02294 0.00333 0.02542 0.73111 D12 -1.46288 0.00176 0.00138 0.00208 0.00354 -1.45934 D13 -0.79076 0.01489 0.02960 0.00406 0.03334 -0.75742 D14 1.25180 -0.01819 -0.03072 0.00583 -0.02462 1.22718 D15 -2.90028 0.00498 0.00959 0.00173 0.01136 -2.88891 D16 2.87488 -0.00726 -0.02283 -0.00366 -0.02557 2.84931 D17 0.87687 0.01168 0.02519 -0.00881 0.01577 0.89264 D18 -1.23592 -0.00542 -0.00857 -0.00163 -0.01051 -1.24643 D19 -3.07652 -0.00152 -0.01129 0.00314 -0.00814 -3.08466 D20 1.11008 0.00049 -0.00223 -0.00544 -0.00771 1.10237 D21 -0.97317 -0.00061 -0.00349 -0.00671 -0.01017 -0.98334 D22 3.00510 0.00250 0.03647 0.02760 0.06395 3.06905 D23 -1.16969 0.00410 0.01804 0.04754 0.06570 -1.10399 D24 0.96785 0.00181 0.02090 0.03527 0.05616 1.02402 D25 3.11464 0.00291 0.03041 0.04460 0.07520 -3.09335 D26 -1.03359 -0.00086 0.02841 0.03759 0.06564 -0.96794 D27 1.04560 0.00354 0.03718 0.03808 0.07543 1.12102 D28 1.21943 0.00287 0.02697 0.02361 0.05066 1.27009 D29 -3.02956 -0.00101 0.01041 0.02286 0.03322 -2.99633 D30 -0.94123 0.00194 0.02218 0.02551 0.04765 -0.89358 D31 -1.06151 -0.00366 -0.02526 -0.02076 -0.04622 -1.10773 D32 -3.12807 -0.00010 -0.01530 -0.01905 -0.03431 3.12081 D33 1.05552 0.00036 -0.01353 -0.02206 -0.03543 1.02010 D34 -0.92701 -0.00229 -0.00832 -0.01636 -0.02520 -0.95221 D35 -3.08357 -0.00096 -0.01292 0.01214 -0.00068 -3.08425 D36 1.13474 0.00193 -0.00247 0.00552 0.00347 1.13821 D37 3.08584 0.00061 -0.01086 0.00255 -0.00800 3.07784 D38 -1.04964 -0.00285 -0.00832 -0.02450 -0.03352 -1.08316 D39 1.04138 0.00055 -0.00605 -0.00775 -0.01340 1.02799 D40 -3.13899 -0.00193 -0.00586 -0.03670 -0.04267 3.10152 D41 -0.01907 -0.00271 -0.02033 -0.00129 -0.02152 -0.04059 D42 -2.91764 0.00176 0.02084 0.02580 0.04665 -2.87099 D43 -0.66089 -0.00118 0.01611 0.02838 0.04454 -0.61635 D44 1.28761 0.00465 0.03221 0.02623 0.05863 1.34624 D45 2.86592 0.00004 -0.01383 -0.00599 -0.01983 2.84609 D46 0.72675 0.00110 -0.00958 -0.00552 -0.01504 0.71171 D47 -1.31490 0.00117 -0.00847 -0.00528 -0.01380 -1.32870 D48 -3.07993 -0.00079 -0.00262 -0.03176 -0.03424 -3.11417 D49 1.05680 0.00068 0.01889 -0.04955 -0.03065 1.02615 D50 -1.02952 0.00098 0.00609 -0.04219 -0.03624 -1.06577 D51 -0.95937 0.00256 0.01324 -0.01981 -0.00645 -0.96582 D52 1.35786 -0.00102 0.02060 -0.05936 -0.03873 1.31914 D53 -2.96479 0.00110 0.01552 -0.04032 -0.02457 -2.98936 D54 1.20579 0.00107 0.00526 -0.01284 -0.00759 1.19819 D55 -0.91215 -0.00116 -0.00267 -0.01727 -0.01972 -0.93187 D56 -3.03447 0.00135 0.01505 -0.01399 0.00099 -3.03348 D57 -1.88424 0.00123 0.00956 -0.00255 0.00691 -1.87734 D58 2.28101 -0.00100 0.00163 -0.00698 -0.00522 2.27579 D59 0.15869 0.00151 0.01935 -0.00370 0.01549 0.17417 D60 -0.03963 0.00213 0.02159 -0.00304 0.01848 -0.02115 D61 3.10790 0.00097 0.00500 0.01834 0.02328 3.13118 D62 3.05106 0.00158 0.01712 -0.01320 0.00385 3.05491 D63 -0.08459 0.00043 0.00053 0.00818 0.00864 -0.07595 D64 3.13236 -0.00006 -0.00209 -0.00983 -0.01213 3.12023 D65 0.00165 -0.00064 -0.00587 -0.00962 -0.01557 -0.01392 D66 0.04088 0.00084 0.00262 0.00024 0.00279 0.04367 D67 -3.08983 0.00025 -0.00116 0.00044 -0.00065 -3.09048 D68 -3.05423 -0.00158 -0.01620 0.00809 -0.00822 -3.06245 D69 0.08184 -0.00063 -0.00107 -0.01180 -0.01283 0.06901 D70 0.07670 -0.00195 -0.01847 0.00548 -0.01304 0.06367 D71 -3.07041 -0.00099 -0.00334 -0.01441 -0.01765 -3.08806 D72 3.11008 0.00003 0.00196 0.00318 0.00520 3.11528 D73 -0.02987 -0.00034 -0.00090 0.00654 0.00571 -0.02415 D74 -0.02084 0.00042 0.00427 0.00580 0.01010 -0.01074 D75 3.12240 0.00006 0.00141 0.00916 0.01061 3.13301 D76 1.14091 0.00018 0.07210 -0.02582 0.04632 1.18723 D77 -3.10712 0.00290 0.07438 -0.02787 0.04646 -3.06065 D78 -0.96942 0.00089 0.06630 -0.02755 0.03873 -0.93070 D79 -3.03229 -0.00149 0.05976 -0.01610 0.04370 -2.98859 D80 -0.99713 0.00123 0.06204 -0.01814 0.04384 -0.95329 D81 1.14057 -0.00078 0.05396 -0.01782 0.03611 1.17667 D82 -0.98156 -0.00078 0.06737 -0.01491 0.05255 -0.92901 D83 1.05360 0.00194 0.06965 -0.01695 0.05269 1.10629 D84 -3.09189 -0.00007 0.06157 -0.01663 0.04496 -3.04694 D85 -0.88525 0.00461 0.01969 -0.00011 0.01958 -0.86567 D86 -3.04557 0.00215 0.01191 0.00923 0.02121 -3.02437 D87 1.16249 0.00506 0.02698 0.00653 0.03356 1.19605 D88 1.18096 -0.00187 -0.01220 0.01930 0.00722 1.18818 D89 -0.97937 -0.00433 -0.01998 0.02863 0.00884 -0.97052 D90 -3.05449 -0.00141 -0.00491 0.02594 0.02119 -3.03329 D91 -3.02519 0.00220 0.01233 0.01326 0.02556 -2.99962 D92 1.09767 -0.00026 0.00455 0.02260 0.02719 1.12486 D93 -0.97745 0.00266 0.01962 0.01991 0.03954 -0.93791 D94 2.44099 -0.00125 -0.03294 -0.04080 -0.07381 2.36718 D95 0.31307 0.00282 -0.01358 -0.03963 -0.05336 0.25971 D96 -1.73599 0.00382 -0.00974 -0.04601 -0.05581 -1.79180 D97 -1.68750 -0.00233 -0.03176 -0.03900 -0.07078 -1.75828 D98 2.46777 0.00174 -0.01240 -0.03783 -0.05033 2.41744 D99 0.41871 0.00274 -0.00855 -0.04421 -0.05278 0.36593 D100 0.47493 -0.00706 -0.05843 -0.04044 -0.09888 0.37605 D101 -1.65299 -0.00299 -0.03907 -0.03927 -0.07843 -1.73141 D102 2.58114 -0.00199 -0.03523 -0.04565 -0.08088 2.50026 D103 -2.65656 0.00277 0.01319 -0.01729 -0.00410 -2.66066 D104 -0.49711 -0.00196 -0.00391 -0.01742 -0.02137 -0.51848 D105 1.52961 -0.00379 -0.01055 -0.01531 -0.02590 1.50371 D106 1.50992 0.00642 0.02247 -0.01676 0.00575 1.51567 D107 -2.61381 0.00169 0.00537 -0.01689 -0.01152 -2.62534 D108 -0.58709 -0.00014 -0.00127 -0.01478 -0.01605 -0.60315 D109 -0.61788 0.00492 0.02274 -0.01675 0.00595 -0.61193 D110 1.54157 0.00019 0.00564 -0.01688 -0.01132 1.53025 D111 -2.71490 -0.00164 -0.00100 -0.01477 -0.01585 -2.73075 D112 2.91441 0.00752 -0.00323 0.08397 0.08088 2.99530 D113 -1.23591 0.00243 -0.01098 0.05498 0.04404 -1.19187 D114 0.87414 0.00040 -0.02358 0.05764 0.03408 0.90821 D115 -1.24612 0.00483 -0.00611 0.07803 0.07203 -1.17409 D116 0.88674 -0.00026 -0.01385 0.04904 0.03518 0.92192 D117 2.99679 -0.00229 -0.02646 0.05170 0.02522 3.02201 D118 0.84224 0.00200 -0.02332 0.08214 0.05892 0.90116 D119 2.97511 -0.00309 -0.03107 0.05315 0.02207 2.99718 D120 -1.19803 -0.00512 -0.04367 0.05580 0.01211 -1.18592 D121 0.12468 0.00349 0.02423 0.03530 0.05952 0.18420 D122 -2.01888 0.00136 0.02675 0.03737 0.06390 -1.95498 D123 2.21946 0.00432 0.03335 0.03661 0.06997 2.28943 D124 2.25342 0.00106 0.00726 0.03243 0.03964 2.29305 D125 0.10986 -0.00107 0.00977 0.03450 0.04402 0.15387 D126 -1.93499 0.00189 0.01638 0.03373 0.05008 -1.88491 D127 -1.94082 -0.00189 -0.00179 0.03708 0.03526 -1.90556 D128 2.19880 -0.00402 0.00072 0.03915 0.03964 2.23845 D129 0.15396 -0.00106 0.00733 0.03839 0.04571 0.19967 D130 -2.84488 -0.00060 0.04408 -0.12073 -0.07662 -2.92150 D131 1.32136 0.00008 0.04412 -0.12356 -0.07926 1.24210 D132 -0.82437 0.00222 0.05772 -0.10020 -0.04247 -0.86684 D133 1.30846 0.00085 0.04499 -0.10283 -0.05776 1.25070 D134 -0.80849 0.00153 0.04503 -0.10566 -0.06039 -0.86889 D135 -2.95422 0.00367 0.05862 -0.08230 -0.02361 -2.97783 D136 -0.80145 0.00110 0.05261 -0.10779 -0.05504 -0.85649 D137 -2.91840 0.00179 0.05265 -0.11062 -0.05767 -2.97608 D138 1.21905 0.00392 0.06625 -0.08726 -0.02089 1.19817 D139 -1.28685 0.00462 -0.03414 0.09906 0.06500 -1.22185 D140 2.73130 0.00489 -0.04379 0.13379 0.09010 2.82139 D141 0.68872 0.00250 -0.04806 0.12320 0.07524 0.76397 D142 0.80501 -0.00044 -0.04249 0.09564 0.05296 0.85798 D143 -1.46002 -0.00016 -0.05214 0.13038 0.07806 -1.38196 D144 2.78059 -0.00256 -0.05641 0.11978 0.06321 2.84380 D145 2.93975 -0.00215 -0.05537 0.07190 0.01664 2.95640 D146 0.67472 -0.00188 -0.06502 0.10664 0.04174 0.71646 D147 -1.36786 -0.00427 -0.06929 0.09605 0.02689 -1.34097 D148 0.87488 -0.00488 -0.05778 -0.05132 -0.10900 0.76588 D149 -2.28987 -0.00540 -0.07325 -0.01316 -0.08639 -2.37626 D150 3.13757 -0.00214 -0.04095 -0.08366 -0.12464 3.01293 D151 -0.02719 -0.00265 -0.05643 -0.04551 -0.10203 -0.12922 D152 -1.08114 -0.00127 -0.03856 -0.07320 -0.11173 -1.19287 D153 2.03729 -0.00178 -0.05404 -0.03505 -0.08911 1.94818 D154 3.12619 -0.00030 -0.00059 0.00539 0.00487 3.13107 D155 -0.01797 0.00005 0.00048 0.00134 0.00184 -0.01613 D156 -0.01710 0.00007 0.00232 0.00192 0.00433 -0.01277 D157 3.12193 0.00042 0.00339 -0.00213 0.00129 3.12322 D158 0.01063 -0.00013 -0.00322 -0.00521 -0.00850 0.00213 D159 -3.12838 -0.00047 -0.00428 -0.00113 -0.00540 -3.13378 D160 3.14157 0.00032 0.00018 -0.00547 -0.00533 3.13624 D161 0.00256 -0.00003 -0.00088 -0.00139 -0.00224 0.00033 Item Value Threshold Converged? Maximum Force 0.104093 0.002500 NO RMS Force 0.016933 0.001667 NO Maximum Displacement 0.556865 0.010000 NO RMS Displacement 0.135708 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.702015 -2.812479 -0.968806 2 15 0 1.521920 -0.347893 -2.112081 3 8 0 1.682433 -1.718727 -1.427983 4 8 0 -0.311586 -2.145130 -0.042524 5 8 0 2.778830 0.434228 -1.719128 6 8 0 -0.061287 -3.276702 -2.202936 7 8 0 0.331083 0.343795 -1.458193 8 8 0 1.997260 2.402499 0.069422 9 8 0 -4.843583 -0.664705 3.231229 10 8 0 -3.538524 -2.940320 2.906466 11 8 0 3.703527 0.144058 2.448146 12 8 0 4.315770 3.516136 1.292177 13 8 0 6.751624 -0.341646 -0.281006 14 8 0 -2.676263 -0.476452 0.458759 15 8 0 4.575644 1.306706 -0.738505 16 8 0 1.460330 -3.886820 -0.324079 17 8 0 1.407510 -0.444695 -3.566402 18 8 0 6.392701 -0.131619 1.837579 19 8 0 -5.334249 -0.409812 -0.985216 20 8 0 -6.129120 3.867562 -1.966092 21 7 0 -4.352770 1.156283 0.381442 22 7 0 -5.743330 1.732120 -1.402200 23 6 0 -1.558156 -2.637089 0.306264 24 6 0 3.403809 0.529214 -0.495014 25 6 0 -3.695808 0.184698 1.213393 26 6 0 -2.317661 -1.649328 1.190578 27 6 0 2.529791 1.189617 0.592240 28 6 0 -4.552061 -0.938075 1.865535 29 6 0 -3.669764 -2.197010 1.702416 30 6 0 3.367603 1.405242 1.874655 31 6 0 4.671690 2.163724 1.580684 32 6 0 5.436129 1.525754 0.393380 33 6 0 6.224442 0.294592 0.711102 34 6 0 -5.147212 0.759546 -0.670623 35 6 0 -5.559417 3.068981 -1.227828 36 6 0 -4.130212 2.492178 0.583001 37 6 0 -4.696099 3.455332 -0.177453 38 1 0 0.427344 -3.519426 -2.958550 39 1 0 0.248177 1.263301 -1.587091 40 1 0 1.489481 2.815869 0.790096 41 1 0 -5.503400 0.051645 3.228655 42 1 0 -2.986199 -3.713453 2.691106 43 1 0 2.869841 -0.343134 2.578647 44 1 0 5.146782 4.006858 1.164294 45 1 0 6.565721 0.006691 -1.127610 46 1 0 -6.344784 1.444162 -2.121397 47 1 0 -1.441823 -3.579621 0.856157 48 1 0 -2.151940 -2.826735 -0.594429 49 1 0 3.698536 -0.472713 -0.154704 50 1 0 -3.207995 0.702529 2.052351 51 1 0 -1.686483 -1.377887 2.050118 52 1 0 1.694693 0.519697 0.840327 53 1 0 -5.497680 -1.089136 1.341391 54 1 0 -4.122717 -2.839954 0.937007 55 1 0 2.780479 1.983792 2.600053 56 1 0 5.299271 2.142286 2.477598 57 1 0 6.168299 2.260473 0.035494 58 1 0 -3.487972 2.775159 1.356838 59 1 0 -4.503191 4.465247 -0.005453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1328384 0.0496909 0.0457264 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5149.7296766720 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.09258265 A.U. after 12 cycles Convg = 0.7893D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.076761723 RMS 0.012527034 Step number 4 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.74D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00282 0.00480 0.00542 0.00937 Eigenvalues --- 0.01102 0.01180 0.01314 0.01320 0.01326 Eigenvalues --- 0.01333 0.01342 0.01347 0.01973 0.02008 Eigenvalues --- 0.02417 0.02468 0.02512 0.02576 0.02626 Eigenvalues --- 0.02662 0.02666 0.02739 0.02807 0.02856 Eigenvalues --- 0.02997 0.03079 0.03304 0.03585 0.03989 Eigenvalues --- 0.04243 0.04640 0.04674 0.04727 0.04816 Eigenvalues --- 0.05002 0.05039 0.05105 0.05114 0.05256 Eigenvalues --- 0.05258 0.05283 0.05315 0.05387 0.05424 Eigenvalues --- 0.05438 0.05474 0.05565 0.05850 0.05980 Eigenvalues --- 0.06010 0.06152 0.06228 0.06605 0.06817 Eigenvalues --- 0.07022 0.07205 0.07815 0.08211 0.08763 Eigenvalues --- 0.09365 0.10354 0.10480 0.11255 0.11710 Eigenvalues --- 0.13438 0.13985 0.14334 0.14378 0.14580 Eigenvalues --- 0.14745 0.15037 0.15264 0.15396 0.15508 Eigenvalues --- 0.15676 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16013 Eigenvalues --- 0.16097 0.16671 0.17189 0.17250 0.18842 Eigenvalues --- 0.19589 0.19834 0.19947 0.21115 0.22015 Eigenvalues --- 0.22078 0.22171 0.22223 0.22265 0.22363 Eigenvalues --- 0.23340 0.24414 0.24651 0.24950 0.25000 Eigenvalues --- 0.25000 0.25000 0.25035 0.25187 0.25482 Eigenvalues --- 0.25661 0.25707 0.26808 0.26978 0.26994 Eigenvalues --- 0.27334 0.27692 0.27954 0.33616 0.33938 Eigenvalues --- 0.34033 0.34241 0.34283 0.34311 0.34413 Eigenvalues --- 0.34436 0.34437 0.34466 0.34602 0.36904 Eigenvalues --- 0.37143 0.37806 0.37904 0.38104 0.41048 Eigenvalues --- 0.41228 0.41307 0.41392 0.41489 0.41551 Eigenvalues --- 0.48498 0.48924 0.49312 0.50905 0.51198 Eigenvalues --- 0.51240 0.51351 0.51382 0.51410 0.53889 Eigenvalues --- 0.55519 0.55938 0.57026 0.61014 0.62096 Eigenvalues --- 0.63154 0.71697 0.77009 0.77158 0.80339 Eigenvalues --- 0.91519 0.92257 0.93140 0.94079 0.94704 Eigenvalues --- 0.95027 0.96648 0.97227 0.98180 1.00608 Eigenvalues --- 1.030791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.935 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.43914 -2.43914 Cosine: 0.935 > 0.500 Length: 1.069 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.207 Iteration 1 RMS(Cart)= 0.16198363 RMS(Int)= 0.00674792 Iteration 2 RMS(Cart)= 0.01135377 RMS(Int)= 0.00035537 Iteration 3 RMS(Cart)= 0.00010444 RMS(Int)= 0.00034874 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00034874 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90819 0.07676 0.02198 0.01713 0.03911 2.94730 R2 2.88500 0.05561 0.01719 0.01418 0.03137 2.91637 R3 2.87909 0.06974 0.02026 0.01716 0.03742 2.91652 R4 2.76761 0.01878 0.00249 0.00044 0.00293 2.77054 R5 2.91100 0.07134 0.02130 0.01724 0.03854 2.94954 R6 2.89440 0.06047 0.01768 0.01430 0.03198 2.92638 R7 2.88088 0.06713 0.01975 0.01611 0.03586 2.91674 R8 2.76282 0.01785 0.00290 0.00092 0.00382 2.76665 R9 2.61685 0.03193 0.01450 0.01226 0.02676 2.64361 R10 2.60349 0.02218 0.01085 0.00871 0.01956 2.62305 R11 1.76123 0.04141 0.01139 0.00899 0.02038 1.78161 R12 1.76159 0.04160 0.01153 0.00942 0.02095 1.78253 R13 2.69113 -0.00174 -0.00261 -0.00250 -0.00511 2.68602 R14 1.84002 -0.00373 -0.00165 -0.00080 -0.00245 1.83757 R15 2.68902 -0.00162 -0.00272 -0.00272 -0.00544 2.68358 R16 1.84045 -0.00388 -0.00169 -0.00108 -0.00278 1.83767 R17 2.68545 -0.00226 -0.00367 -0.00364 -0.00731 2.67814 R18 1.84108 -0.00415 -0.00167 -0.00091 -0.00258 1.83850 R19 2.69398 -0.00337 -0.00152 -0.00511 -0.00662 2.68736 R20 1.84131 -0.00311 -0.00189 -0.00004 -0.00192 1.83939 R21 2.69836 -0.00273 -0.00067 -0.00500 -0.00567 2.69269 R22 1.83969 -0.00366 -0.00180 -0.00062 -0.00242 1.83727 R23 2.43987 0.05543 0.01542 0.01253 0.02796 2.46783 R24 1.76529 0.04272 0.01194 0.00973 0.02166 1.78695 R25 2.70308 -0.00361 -0.00349 -0.00428 -0.00781 2.69526 R26 2.69893 -0.00251 -0.00158 -0.00114 -0.00239 2.69654 R27 2.69707 -0.00684 -0.00494 -0.00639 -0.01094 2.68613 R28 2.71857 -0.00318 -0.00296 0.00117 -0.00172 2.71684 R29 2.29811 -0.00617 -0.00375 -0.00411 -0.00785 2.29026 R30 2.31547 0.00169 -0.00241 -0.00193 -0.00434 2.31113 R31 2.32008 0.00377 -0.00202 -0.00265 -0.00467 2.31541 R32 2.71734 0.00526 0.00533 0.00432 0.00965 2.72699 R33 2.60164 0.02068 0.00938 0.00632 0.01570 2.61734 R34 2.58746 0.01709 0.00572 0.00353 0.00921 2.59667 R35 2.56088 0.02851 0.00885 0.00599 0.01487 2.57575 R36 2.57130 0.03685 0.01335 0.01068 0.02406 2.59536 R37 1.85339 0.03147 0.01048 0.00747 0.01795 1.87134 R38 2.88734 -0.00734 -0.00758 -0.00394 -0.01152 2.87583 R39 2.07378 0.00122 0.00093 0.00009 0.00102 2.07480 R40 2.06991 0.00084 -0.00030 -0.00038 -0.00068 2.06924 R41 2.91665 -0.00437 -0.00264 -0.00596 -0.00806 2.90859 R42 2.07572 0.00077 0.00014 -0.00050 -0.00036 2.07536 R43 2.93916 -0.00004 0.00159 0.00348 0.00480 2.94396 R44 2.07867 -0.00043 -0.00014 -0.00027 -0.00041 2.07826 R45 2.92152 0.00042 -0.00011 -0.00044 -0.00041 2.92111 R46 2.07945 0.00124 0.00071 0.00012 0.00083 2.08028 R47 2.92328 -0.00118 -0.00118 -0.00009 -0.00128 2.92200 R48 2.07675 0.00305 0.00180 0.00120 0.00299 2.07974 R49 2.92143 -0.00210 0.00183 0.00070 0.00238 2.92381 R50 2.06296 0.00044 -0.00042 0.00032 -0.00010 2.06286 R51 2.07388 0.00108 0.00090 0.00042 0.00131 2.07519 R52 2.90450 -0.00145 -0.00913 0.01670 0.00714 2.91164 R53 2.07495 0.00246 0.00157 0.00124 0.00282 2.07776 R54 2.92820 -0.00303 -0.00770 0.00757 -0.00066 2.92754 R55 2.06903 0.00091 0.00033 0.00029 0.00062 2.06965 R56 2.82711 0.02346 0.01181 0.01367 0.02548 2.85259 R57 2.07351 0.00193 0.00081 0.00005 0.00086 2.07437 R58 2.67105 0.03290 0.01333 0.00993 0.02326 2.69432 R59 2.55371 0.00299 -0.00131 -0.00110 -0.00244 2.55127 R60 1.97417 0.03130 0.01229 0.00849 0.02078 1.99496 R61 1.96997 0.03022 0.01217 0.00842 0.02059 1.99056 A1 1.86850 -0.01174 -0.01442 -0.00670 -0.02199 1.84651 A2 1.86924 -0.00329 -0.00842 -0.00267 -0.01218 1.85707 A3 1.89952 0.00577 0.00897 0.00238 0.01146 1.91098 A4 1.86715 -0.01503 -0.01960 -0.00962 -0.02996 1.83719 A5 1.97940 0.00969 0.01495 0.00738 0.02261 2.00201 A6 1.97413 0.01250 0.01642 0.00787 0.02444 1.99858 A7 1.82862 -0.00289 -0.00629 -0.00397 -0.01088 1.81773 A8 1.86991 -0.01886 -0.01995 -0.01122 -0.03151 1.83840 A9 1.97250 0.00443 0.00923 0.00323 0.01268 1.98518 A10 1.87475 -0.00223 -0.00742 -0.00190 -0.00998 1.86477 A11 1.93182 0.00457 0.00700 0.00107 0.00804 1.93986 A12 1.97749 0.01299 0.01504 0.01116 0.02632 2.00381 A13 2.34422 0.01646 0.00910 0.01016 0.01927 2.36348 A14 2.20830 -0.00426 -0.01058 -0.01210 -0.02267 2.18562 A15 2.25936 0.00263 -0.00269 -0.00692 -0.00962 2.24974 A16 2.06396 -0.00121 -0.01066 -0.00897 -0.01963 2.04433 A17 2.04621 -0.00486 -0.01852 -0.01497 -0.03349 2.01272 A18 1.85966 0.00352 0.00339 0.00487 0.00827 1.86793 A19 1.85205 0.00306 0.00369 0.00324 0.00693 1.85898 A20 1.85474 0.00374 0.00479 0.00398 0.00876 1.86351 A21 1.86984 0.00273 0.00696 0.00360 0.01056 1.88040 A22 1.86626 0.00291 0.00545 0.00241 0.00786 1.87412 A23 2.01682 -0.01167 -0.02417 -0.01897 -0.04314 1.97368 A24 1.86316 -0.00516 0.00082 0.00562 0.00554 1.86870 A25 2.02620 -0.00283 -0.00504 0.00950 0.00329 2.02949 A26 2.10721 -0.01037 -0.00607 -0.00779 -0.01388 2.09332 A27 2.09416 0.00043 0.00056 0.00332 0.00384 2.09800 A28 2.07996 0.00992 0.00514 0.00407 0.00912 2.08908 A29 2.18522 0.01064 0.01158 0.00722 0.01886 2.20407 A30 2.04307 -0.00706 -0.00797 -0.00457 -0.01258 2.03049 A31 2.05480 -0.00358 -0.00364 -0.00267 -0.00634 2.04846 A32 1.94291 -0.00362 -0.00583 -0.00393 -0.00976 1.93314 A33 1.91337 0.00031 0.00051 -0.00122 -0.00068 1.91269 A34 1.92025 0.00160 -0.00105 -0.00147 -0.00252 1.91773 A35 1.89434 0.00058 0.00254 0.00342 0.00594 1.90028 A36 1.89481 0.00163 0.00279 0.00170 0.00445 1.89926 A37 1.89737 -0.00045 0.00128 0.00172 0.00295 1.90032 A38 1.83220 -0.00582 -0.00756 -0.00361 -0.01092 1.82128 A39 1.98070 -0.00113 0.00015 -0.00268 -0.00235 1.97835 A40 1.91146 0.00283 -0.00037 -0.00216 -0.00257 1.90889 A41 1.93055 0.00376 0.00475 -0.00522 -0.00107 1.92947 A42 1.90652 0.00199 0.00700 0.00633 0.01342 1.91993 A43 1.90074 -0.00153 -0.00359 0.00727 0.00369 1.90443 A44 1.90998 -0.00121 -0.00152 -0.00377 -0.00472 1.90526 A45 1.85453 0.00392 0.00785 0.00686 0.01369 1.86822 A46 1.87955 0.00157 0.00833 0.00482 0.01314 1.89269 A47 2.07011 -0.00395 -0.00439 -0.00719 -0.01114 2.05897 A48 1.90266 -0.00165 -0.00837 -0.00184 -0.01042 1.89224 A49 1.83815 0.00197 -0.00001 0.00257 0.00223 1.84038 A50 1.93815 -0.00414 -0.00539 -0.00453 -0.00979 1.92836 A51 1.81416 0.00409 0.00373 -0.00038 0.00291 1.81707 A52 1.91951 0.00030 0.00424 0.00296 0.00737 1.92689 A53 1.97941 -0.00081 -0.00152 0.00034 -0.00093 1.97848 A54 1.90333 0.00258 0.00295 0.00274 0.00561 1.90894 A55 1.90756 -0.00205 -0.00391 -0.00118 -0.00510 1.90246 A56 1.89396 -0.00334 -0.00298 -0.00006 -0.00280 1.89116 A57 1.96943 0.00545 0.00279 0.00905 0.01201 1.98144 A58 1.89431 0.00076 0.00859 0.00083 0.00924 1.90355 A59 1.91445 -0.00311 -0.00360 -0.00495 -0.00934 1.90511 A60 1.90552 0.00076 -0.00276 -0.00331 -0.00583 1.89969 A61 1.88534 -0.00053 -0.00198 -0.00184 -0.00374 1.88160 A62 1.95683 0.00003 -0.00518 -0.00341 -0.00848 1.94836 A63 1.95480 -0.00166 -0.00559 -0.00331 -0.00852 1.94628 A64 1.88592 0.00365 0.01118 0.00557 0.01655 1.90246 A65 1.80228 -0.00143 -0.00133 -0.00031 -0.00293 1.79936 A66 1.95568 -0.00142 -0.00237 -0.00048 -0.00235 1.95333 A67 1.90817 0.00054 0.00266 0.00161 0.00455 1.91273 A68 1.96605 0.00447 0.00287 0.00395 0.00719 1.97323 A69 1.97062 -0.00341 -0.00719 -0.00260 -0.00953 1.96109 A70 1.89928 0.00208 0.00798 0.00550 0.01329 1.91257 A71 1.81892 -0.00246 -0.00233 -0.00305 -0.00624 1.81268 A72 1.91517 -0.00106 -0.00152 -0.00177 -0.00335 1.91182 A73 1.89138 0.00008 -0.00031 -0.00267 -0.00271 1.88867 A74 1.91538 -0.00097 0.00184 -0.00855 -0.00667 1.90871 A75 1.88976 0.00012 -0.01374 0.01226 -0.00109 1.88867 A76 1.90326 0.00167 0.01723 -0.01458 0.00228 1.90554 A77 1.94954 -0.00038 -0.00374 0.02393 0.01868 1.96822 A78 1.90871 0.00084 0.00271 -0.00755 -0.00433 1.90438 A79 1.89655 -0.00122 -0.00354 -0.00618 -0.00911 1.88744 A80 1.86978 -0.00426 -0.00261 -0.00422 -0.00601 1.86376 A81 1.93703 0.00092 0.00920 -0.00646 0.00311 1.94014 A82 1.90385 0.00246 0.01772 -0.01316 0.00412 1.90797 A83 1.94116 0.00078 -0.01366 0.03621 0.02022 1.96138 A84 1.89652 0.00127 -0.00434 -0.00229 -0.00616 1.89036 A85 1.91437 -0.00115 -0.00523 -0.01060 -0.01535 1.89901 A86 1.95032 0.00141 0.00525 0.01957 0.02305 1.97337 A87 1.93582 -0.00029 -0.00458 0.00839 0.00428 1.94010 A88 1.81775 -0.00288 -0.00080 -0.02039 -0.02088 1.79687 A89 2.02200 0.00038 -0.01217 0.01185 -0.00016 2.02183 A90 1.87908 0.00145 0.00608 -0.00426 0.00240 1.88148 A91 1.84284 -0.00050 0.00825 -0.02237 -0.01437 1.82847 A92 2.07439 0.01500 0.01262 0.00532 0.01725 2.09164 A93 2.04597 -0.01684 -0.01316 -0.01467 -0.02851 2.01746 A94 2.16283 0.00184 0.00065 0.00931 0.00928 2.17211 A95 2.16434 -0.00718 -0.00164 -0.00248 -0.00414 2.16020 A96 2.07050 0.02185 0.01222 0.00981 0.02200 2.09250 A97 2.04829 -0.01466 -0.01059 -0.00722 -0.01781 2.03048 A98 2.09357 0.00581 0.00265 0.00144 0.00407 2.09764 A99 2.15614 0.00890 0.00885 0.00617 0.01501 2.17115 A100 2.03347 -0.01471 -0.01150 -0.00761 -0.01907 2.01440 A101 2.14656 0.00268 0.00090 0.00067 0.00151 2.14806 A102 2.06377 -0.00946 -0.01278 -0.00826 -0.02101 2.04276 A103 2.07283 0.00679 0.01189 0.00760 0.01952 2.09235 A104 2.07046 0.00613 0.00485 0.00295 0.00777 2.07823 A105 2.09490 -0.00480 -0.00580 -0.00394 -0.00973 2.08518 A106 2.11781 -0.00133 0.00094 0.00099 0.00194 2.11975 D1 -0.95762 0.00903 0.00787 -0.00414 0.00332 -0.95430 D2 1.04001 -0.01543 -0.02684 -0.01967 -0.04615 0.99386 D3 -3.10336 0.00105 -0.00690 -0.01040 -0.01725 -3.12061 D4 2.81062 -0.00686 -0.01302 -0.00257 -0.01484 2.79578 D5 0.81158 0.00967 0.01457 0.00826 0.02210 0.83368 D6 -1.37721 -0.00177 -0.00235 0.00032 -0.00204 -1.37924 D7 0.88983 0.01172 0.01634 0.01026 0.02614 0.91597 D8 2.88837 -0.01052 -0.01503 -0.00329 -0.01776 2.87061 D9 -1.20286 -0.00075 0.00105 0.00437 0.00530 -1.19755 D10 2.71913 -0.00511 -0.00782 0.00150 -0.00593 2.71320 D11 0.73111 0.00675 0.01282 0.01022 0.02261 0.75372 D12 -1.45934 0.00106 0.00178 0.00203 0.00384 -1.45549 D13 -0.75742 0.00970 0.01681 0.00071 0.01735 -0.74007 D14 1.22718 -0.01391 -0.01241 -0.01461 -0.02686 1.20032 D15 -2.88891 0.00365 0.00573 -0.00134 0.00440 -2.88452 D16 2.84931 -0.00542 -0.01289 -0.01643 -0.02882 2.82049 D17 0.89264 0.00766 0.00795 -0.00581 0.00180 0.89444 D18 -1.24643 -0.00494 -0.00530 -0.01303 -0.01851 -1.26494 D19 -3.08466 -0.00108 -0.00410 -0.00165 -0.00576 -3.09042 D20 1.10237 0.00030 -0.00389 -0.00261 -0.00651 1.09586 D21 -0.98334 -0.00033 -0.00513 -0.00306 -0.00816 -0.99150 D22 3.06905 0.00219 0.03224 0.03178 0.06421 3.13326 D23 -1.10399 0.00230 0.03312 0.02142 0.05439 -1.04960 D24 1.02402 0.00162 0.02831 0.02738 0.05565 1.07967 D25 -3.09335 0.00254 0.03791 0.05456 0.09282 -3.00053 D26 -0.96794 -0.00018 0.03309 0.05416 0.08684 -0.88111 D27 1.12102 0.00309 0.03802 0.05809 0.09618 1.21720 D28 1.27009 0.00233 0.02554 0.03058 0.05656 1.32665 D29 -2.99633 -0.00052 0.01675 0.02587 0.04219 -2.95414 D30 -0.89358 0.00153 0.02402 0.02951 0.05351 -0.84007 D31 -1.10773 -0.00290 -0.02330 -0.03152 -0.05519 -1.16292 D32 3.12081 -0.00048 -0.01730 -0.02853 -0.04553 3.07528 D33 1.02010 0.00018 -0.01786 -0.02728 -0.04507 0.97503 D34 -0.95221 -0.00135 -0.01271 0.00491 -0.00856 -0.96077 D35 -3.08425 -0.00035 -0.00034 -0.02695 -0.02669 -3.11094 D36 1.13821 0.00011 0.00175 -0.01837 -0.01646 1.12175 D37 3.07784 0.00012 -0.00403 -0.02596 -0.02901 3.04884 D38 -1.08316 -0.00110 -0.01690 0.01190 -0.00615 -1.08931 D39 1.02799 -0.00034 -0.00675 -0.01400 -0.02059 1.00740 D40 3.10152 -0.00034 -0.02151 0.02188 0.00039 3.10191 D41 -0.04059 -0.00319 -0.01085 -0.05271 -0.06358 -0.10417 D42 -2.87099 0.00208 0.02351 0.04264 0.06628 -2.80472 D43 -0.61635 -0.00094 0.02245 0.03589 0.05865 -0.55770 D44 1.34624 0.00383 0.02955 0.04416 0.07387 1.42011 D45 2.84609 0.00016 -0.01000 -0.00844 -0.01852 2.82757 D46 0.71171 0.00084 -0.00758 -0.00618 -0.01394 0.69777 D47 -1.32870 0.00089 -0.00695 -0.00598 -0.01302 -1.34171 D48 -3.11417 0.00013 -0.01726 0.02888 0.01160 -3.10257 D49 1.02615 0.00299 -0.01545 0.03727 0.02170 1.04785 D50 -1.06577 0.00129 -0.01827 0.02750 0.00918 -1.05659 D51 -0.96582 0.00201 -0.00325 0.05715 0.05431 -0.91151 D52 1.31914 0.00348 -0.01952 0.09729 0.07820 1.39734 D53 -2.98936 0.00127 -0.01239 0.06443 0.05270 -2.93667 D54 1.19819 0.00092 -0.00383 0.00418 0.00014 1.19834 D55 -0.93187 -0.00041 -0.00994 0.00351 -0.00608 -0.93795 D56 -3.03348 0.00116 0.00050 0.00676 0.00728 -3.02620 D57 -1.87734 0.00095 0.00348 0.01126 0.01443 -1.86291 D58 2.27579 -0.00038 -0.00263 0.01059 0.00820 2.28399 D59 0.17417 0.00119 0.00781 0.01384 0.02156 0.19574 D60 -0.02115 0.00212 0.00932 0.02040 0.02963 0.00848 D61 3.13118 0.00050 0.01173 0.00787 0.01950 -3.13251 D62 3.05491 0.00175 0.00194 0.01335 0.01523 3.07014 D63 -0.07595 0.00012 0.00436 0.00082 0.00510 -0.07085 D64 3.12023 -0.00016 -0.00611 -0.00588 -0.01222 3.10801 D65 -0.01392 -0.00056 -0.00785 -0.00719 -0.01515 -0.02907 D66 0.04367 0.00063 0.00141 0.00154 0.00290 0.04657 D67 -3.09048 0.00023 -0.00033 0.00023 -0.00003 -3.09051 D68 -3.06245 -0.00163 -0.00414 -0.01377 -0.01802 -3.08047 D69 0.06901 -0.00027 -0.00647 -0.00201 -0.00846 0.06055 D70 0.06367 -0.00189 -0.00657 -0.01605 -0.02265 0.04102 D71 -3.08806 -0.00052 -0.00890 -0.00428 -0.01309 -3.10115 D72 3.11528 0.00002 0.00262 0.00137 0.00407 3.11935 D73 -0.02415 -0.00027 0.00288 0.00093 0.00389 -0.02027 D74 -0.01074 0.00031 0.00509 0.00367 0.00879 -0.00195 D75 3.13301 0.00002 0.00535 0.00323 0.00861 -3.14157 D76 1.18723 0.00029 0.02335 0.01608 0.03957 1.22680 D77 -3.06065 0.00216 0.02342 0.01276 0.03606 -3.02459 D78 -0.93070 0.00085 0.01952 0.01346 0.03296 -0.89773 D79 -2.98859 -0.00119 0.02203 0.01436 0.03651 -2.95208 D80 -0.95329 0.00067 0.02210 0.01104 0.03300 -0.92029 D81 1.17667 -0.00063 0.01820 0.01174 0.02990 1.20657 D82 -0.92901 -0.00050 0.02649 0.01927 0.04592 -0.88309 D83 1.10629 0.00137 0.02656 0.01595 0.04241 1.14870 D84 -3.04694 0.00007 0.02266 0.01665 0.03931 -3.00763 D85 -0.86567 0.00394 0.00987 -0.02371 -0.01385 -0.87952 D86 -3.02437 0.00135 0.01069 -0.03172 -0.02093 -3.04530 D87 1.19605 0.00337 0.01692 -0.02462 -0.00766 1.18839 D88 1.18818 -0.00160 0.00364 -0.03363 -0.02993 1.15825 D89 -0.97052 -0.00419 0.00446 -0.04164 -0.03701 -1.00753 D90 -3.03329 -0.00217 0.01068 -0.03454 -0.02374 -3.05703 D91 -2.99962 0.00219 0.01289 -0.02443 -0.01165 -3.01127 D92 1.12486 -0.00040 0.01371 -0.03244 -0.01873 1.10613 D93 -0.93791 0.00162 0.01993 -0.02534 -0.00546 -0.94336 D94 2.36718 -0.00088 -0.03721 -0.05582 -0.09323 2.27395 D95 0.25971 0.00197 -0.02690 -0.04991 -0.07703 0.18268 D96 -1.79180 0.00285 -0.02813 -0.05140 -0.07959 -1.87138 D97 -1.75828 -0.00199 -0.03568 -0.06020 -0.09597 -1.85425 D98 2.41744 0.00086 -0.02537 -0.05429 -0.07978 2.33766 D99 0.36593 0.00174 -0.02660 -0.05578 -0.08233 0.28360 D100 0.37605 -0.00520 -0.04984 -0.06534 -0.11516 0.26089 D101 -1.73141 -0.00235 -0.03953 -0.05943 -0.09897 -1.83038 D102 2.50026 -0.00147 -0.04077 -0.06092 -0.10152 2.39874 D103 -2.66066 0.00193 -0.00207 -0.02214 -0.02418 -2.68483 D104 -0.51848 -0.00132 -0.01077 -0.02509 -0.03588 -0.55436 D105 1.50371 -0.00299 -0.01305 -0.03057 -0.04372 1.45999 D106 1.51567 0.00475 0.00290 -0.01657 -0.01363 1.50204 D107 -2.62534 0.00150 -0.00581 -0.01951 -0.02533 -2.65067 D108 -0.60315 -0.00017 -0.00809 -0.02500 -0.03318 -0.63632 D109 -0.61193 0.00348 0.00300 -0.01946 -0.01650 -0.62843 D110 1.53025 0.00023 -0.00571 -0.02241 -0.02820 1.50204 D111 -2.73075 -0.00144 -0.00799 -0.02789 -0.03605 -2.76679 D112 2.99530 0.00268 0.04077 -0.06491 -0.02393 2.97136 D113 -1.19187 0.00193 0.02220 -0.03979 -0.01771 -1.20958 D114 0.90821 0.00072 0.01718 -0.03724 -0.02009 0.88813 D115 -1.17409 -0.00011 0.03631 -0.06241 -0.02612 -1.20022 D116 0.92192 -0.00086 0.01773 -0.03729 -0.01990 0.90203 D117 3.02201 -0.00208 0.01271 -0.03475 -0.02228 2.99973 D118 0.90116 -0.00128 0.02970 -0.07030 -0.04049 0.86067 D119 2.99718 -0.00203 0.01113 -0.04518 -0.03427 2.96291 D120 -1.18592 -0.00325 0.00611 -0.04263 -0.03665 -1.22257 D121 0.18420 0.00272 0.03000 0.05180 0.08181 0.26601 D122 -1.95498 0.00082 0.03221 0.05047 0.08248 -1.87250 D123 2.28943 0.00323 0.03527 0.05523 0.09060 2.38003 D124 2.29305 0.00102 0.01998 0.04583 0.06567 2.35872 D125 0.15387 -0.00088 0.02219 0.04450 0.06633 0.22021 D126 -1.88491 0.00153 0.02525 0.04926 0.07446 -1.81045 D127 -1.90556 -0.00114 0.01777 0.04586 0.06350 -1.84206 D128 2.23845 -0.00304 0.01998 0.04453 0.06416 2.30261 D129 0.19967 -0.00064 0.02304 0.04929 0.07229 0.27195 D130 -2.92150 -0.00041 -0.03862 0.14051 0.10179 -2.81971 D131 1.24210 0.00074 -0.03995 0.12948 0.08964 1.33174 D132 -0.86684 0.00085 -0.02141 0.12150 0.10020 -0.76664 D133 1.25070 0.00097 -0.02911 0.12810 0.09908 1.34979 D134 -0.86889 0.00211 -0.03044 0.11707 0.08693 -0.78195 D135 -2.97783 0.00222 -0.01190 0.10909 0.09749 -2.88033 D136 -0.85649 0.00097 -0.02774 0.12655 0.09886 -0.75763 D137 -2.97608 0.00212 -0.02907 0.11552 0.08671 -2.88937 D138 1.19817 0.00222 -0.01053 0.10754 0.09727 1.29544 D139 -1.22185 0.00184 0.03276 -0.14826 -0.11530 -1.33715 D140 2.82139 0.00060 0.04542 -0.18904 -0.14348 2.67792 D141 0.76397 -0.00003 0.03793 -0.16487 -0.12686 0.63711 D142 0.85798 -0.00240 0.02670 -0.13407 -0.10731 0.75067 D143 -1.38196 -0.00364 0.03935 -0.17485 -0.13549 -1.51745 D144 2.84380 -0.00427 0.03186 -0.15068 -0.11887 2.72492 D145 2.95640 -0.00107 0.00839 -0.12071 -0.11236 2.84403 D146 0.71646 -0.00231 0.02104 -0.16149 -0.14054 0.57591 D147 -1.34097 -0.00294 0.01355 -0.13733 -0.12393 -1.46490 D148 0.76588 -0.00428 -0.05495 -0.11711 -0.17153 0.59435 D149 -2.37626 -0.00728 -0.04355 -0.19584 -0.23882 -2.61509 D150 3.01293 -0.00222 -0.06283 -0.07118 -0.13458 2.87835 D151 -0.12922 -0.00522 -0.05143 -0.14991 -0.20187 -0.33109 D152 -1.19287 -0.00053 -0.05632 -0.08542 -0.14176 -1.33462 D153 1.94818 -0.00353 -0.04492 -0.16416 -0.20905 1.73913 D154 3.13107 -0.00024 0.00246 0.00050 0.00303 3.13410 D155 -0.01613 0.00004 0.00093 0.00046 0.00141 -0.01472 D156 -0.01277 0.00006 0.00218 0.00094 0.00320 -0.00957 D157 3.12322 0.00033 0.00065 0.00090 0.00158 3.12480 D158 0.00213 -0.00009 -0.00428 -0.00216 -0.00650 -0.00436 D159 -3.13378 -0.00036 -0.00272 -0.00210 -0.00480 -3.13858 D160 3.13624 0.00025 -0.00269 -0.00090 -0.00365 3.13259 D161 0.00033 -0.00002 -0.00113 -0.00084 -0.00195 -0.00162 Item Value Threshold Converged? Maximum Force 0.076762 0.002500 NO RMS Force 0.012527 0.001667 NO Maximum Displacement 0.817537 0.010000 NO RMS Displacement 0.163764 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.669830 2.762746 -1.008867 2 15 0 -1.516361 0.248723 -2.148792 3 8 0 -1.657997 1.651785 -1.479809 4 8 0 0.317799 2.067006 -0.048536 5 8 0 -2.810581 -0.497451 -1.741001 6 8 0 0.169998 3.151174 -2.244081 7 8 0 -0.350555 -0.440591 -1.408490 8 8 0 -2.023888 -2.330344 0.185040 9 8 0 4.623234 0.558578 3.384405 10 8 0 3.470546 2.883831 2.955615 11 8 0 -3.725068 0.092152 2.390757 12 8 0 -4.409457 -3.356414 1.638704 13 8 0 -6.763353 0.233740 -0.565391 14 8 0 2.687334 0.407182 0.485028 15 8 0 -4.584926 -1.353832 -0.719428 16 8 0 -1.425456 3.869691 -0.414585 17 8 0 -1.373742 0.301651 -3.604913 18 8 0 -6.837413 0.060233 1.605740 19 8 0 5.411637 0.554653 -0.804520 20 8 0 6.391151 -3.639223 -2.078807 21 7 0 4.429734 -1.149457 0.390923 22 7 0 5.901089 -1.554574 -1.376083 23 6 0 1.580682 2.555306 0.303202 24 6 0 -3.448794 -0.526017 -0.508696 25 6 0 3.695764 -0.251099 1.249218 26 6 0 2.304559 1.573298 1.212930 27 6 0 -2.569661 -1.092324 0.620657 28 6 0 4.493492 0.855384 2.001752 29 6 0 3.636909 2.123108 1.771507 30 6 0 -3.414156 -1.209813 1.910591 31 6 0 -4.735971 -1.970396 1.690800 32 6 0 -5.468649 -1.519615 0.402404 33 6 0 -6.389954 -0.333029 0.550299 34 6 0 5.251227 -0.640633 -0.601331 35 6 0 5.766551 -2.919699 -1.308464 36 6 0 4.244827 -2.507322 0.491697 37 6 0 4.871851 -3.397534 -0.306461 38 1 0 -0.299900 3.383570 -3.027684 39 1 0 -0.310998 -1.378303 -1.502820 40 1 0 -1.581418 -2.732056 0.952120 41 1 0 5.303790 -0.132340 3.456098 42 1 0 2.977081 3.684798 2.707699 43 1 0 -2.887438 0.575676 2.500379 44 1 0 -5.245458 -3.849920 1.585684 45 1 0 -6.330737 -0.124485 -1.326117 46 1 0 6.515726 -1.191144 -2.062212 47 1 0 1.471693 3.512823 0.829267 48 1 0 2.183213 2.712452 -0.597503 49 1 0 -3.768651 0.489794 -0.240490 50 1 0 3.205344 -0.844224 2.034826 51 1 0 1.647897 1.302403 2.053914 52 1 0 -1.748220 -0.387319 0.819200 53 1 0 5.487391 1.002728 1.575044 54 1 0 4.130682 2.736645 1.006211 55 1 0 -2.832873 -1.747008 2.673770 56 1 0 -5.387494 -1.783727 2.551127 57 1 0 -6.121159 -2.342198 0.082160 58 1 0 3.573492 -2.846622 1.232412 59 1 0 4.708981 -4.433609 -0.208549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1360721 0.0480448 0.0451837 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5129.8535856624 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.13088384 A.U. after 16 cycles Convg = 0.5791D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.054898670 RMS 0.008977307 Step number 5 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.08D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00278 0.00479 0.00629 0.00909 Eigenvalues --- 0.01138 0.01198 0.01315 0.01320 0.01331 Eigenvalues --- 0.01333 0.01343 0.01354 0.02011 0.02094 Eigenvalues --- 0.02427 0.02466 0.02512 0.02579 0.02627 Eigenvalues --- 0.02662 0.02667 0.02738 0.02808 0.02857 Eigenvalues --- 0.03003 0.03116 0.03374 0.03617 0.03997 Eigenvalues --- 0.04255 0.04569 0.04702 0.04796 0.04834 Eigenvalues --- 0.05016 0.05073 0.05151 0.05172 0.05255 Eigenvalues --- 0.05271 0.05311 0.05331 0.05375 0.05432 Eigenvalues --- 0.05460 0.05470 0.05492 0.05933 0.05944 Eigenvalues --- 0.05984 0.06036 0.06173 0.06509 0.06807 Eigenvalues --- 0.07034 0.07302 0.07809 0.08346 0.08652 Eigenvalues --- 0.09393 0.10350 0.10839 0.11346 0.11681 Eigenvalues --- 0.13368 0.13948 0.14274 0.14325 0.14784 Eigenvalues --- 0.15024 0.15102 0.15161 0.15484 0.15628 Eigenvalues --- 0.15857 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16017 Eigenvalues --- 0.16253 0.16940 0.17288 0.17482 0.19004 Eigenvalues --- 0.19606 0.19825 0.19936 0.21243 0.21898 Eigenvalues --- 0.21979 0.22086 0.22157 0.22188 0.22358 Eigenvalues --- 0.23505 0.24456 0.24656 0.24934 0.24999 Eigenvalues --- 0.25000 0.25016 0.25061 0.25354 0.25564 Eigenvalues --- 0.25674 0.25884 0.26863 0.27012 0.27025 Eigenvalues --- 0.27650 0.27819 0.27938 0.33616 0.33938 Eigenvalues --- 0.34034 0.34242 0.34283 0.34312 0.34412 Eigenvalues --- 0.34436 0.34440 0.34476 0.34602 0.37157 Eigenvalues --- 0.37305 0.37800 0.37957 0.38153 0.41218 Eigenvalues --- 0.41269 0.41336 0.41432 0.41494 0.41549 Eigenvalues --- 0.48498 0.48984 0.49410 0.50932 0.51200 Eigenvalues --- 0.51236 0.51352 0.51381 0.51413 0.54101 Eigenvalues --- 0.55363 0.55940 0.57048 0.61019 0.62468 Eigenvalues --- 0.63158 0.72449 0.77023 0.77168 0.80324 Eigenvalues --- 0.91520 0.92319 0.93177 0.94075 0.94747 Eigenvalues --- 0.95020 0.96540 0.97242 0.98185 1.00602 Eigenvalues --- 1.032151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.825 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.84419 -1.84419 Cosine: 0.825 > 0.500 Length: 1.214 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.20352126 RMS(Int)= 0.00665307 Iteration 2 RMS(Cart)= 0.01494799 RMS(Int)= 0.00057128 Iteration 3 RMS(Cart)= 0.00007502 RMS(Int)= 0.00057031 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00057031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94730 0.05490 0.02597 0.01641 0.04238 2.98968 R2 2.91637 0.04044 0.02083 0.01414 0.03497 2.95134 R3 2.91652 0.05107 0.02485 0.01732 0.04216 2.95868 R4 2.77054 0.01350 0.00195 0.00180 0.00374 2.77428 R5 2.94954 0.05124 0.02559 0.01649 0.04208 2.99161 R6 2.92638 0.04445 0.02123 0.01506 0.03629 2.96267 R7 2.91674 0.04884 0.02381 0.01613 0.03993 2.95667 R8 2.76665 0.01230 0.00254 0.00148 0.00401 2.77066 R9 2.64361 0.02347 0.01777 0.01235 0.03012 2.67373 R10 2.62305 0.01691 0.01299 0.00974 0.02273 2.64578 R11 1.78161 0.02908 0.01353 0.00763 0.02116 1.80277 R12 1.78253 0.02945 0.01391 0.00824 0.02215 1.80468 R13 2.68602 -0.00113 -0.00339 -0.00121 -0.00460 2.68142 R14 1.83757 -0.00241 -0.00162 -0.00048 -0.00211 1.83546 R15 2.68358 -0.00061 -0.00361 -0.00026 -0.00387 2.67971 R16 1.83767 -0.00275 -0.00184 -0.00118 -0.00302 1.83465 R17 2.67814 -0.00122 -0.00485 -0.00125 -0.00610 2.67204 R18 1.83850 -0.00294 -0.00171 -0.00116 -0.00287 1.83563 R19 2.68736 0.00014 -0.00440 0.00208 -0.00232 2.68504 R20 1.83939 -0.00276 -0.00128 -0.00130 -0.00258 1.83681 R21 2.69269 0.00006 -0.00376 0.00080 -0.00296 2.68973 R22 1.83727 -0.00273 -0.00160 -0.00102 -0.00263 1.83465 R23 2.46783 0.03789 0.01856 0.00981 0.02837 2.49619 R24 1.78695 0.03091 0.01438 0.00935 0.02374 1.81069 R25 2.69526 -0.00280 -0.00519 -0.00262 -0.00774 2.68753 R26 2.69654 -0.00157 -0.00159 -0.00070 -0.00116 2.69538 R27 2.68613 -0.00594 -0.00727 -0.00115 -0.00813 2.67800 R28 2.71684 -0.00275 -0.00114 0.00001 -0.00092 2.71592 R29 2.29026 -0.00239 -0.00521 -0.00191 -0.00713 2.28313 R30 2.31113 0.00221 -0.00288 -0.00040 -0.00329 2.30785 R31 2.31541 0.00243 -0.00310 -0.00212 -0.00522 2.31019 R32 2.72699 0.00364 0.00641 0.00280 0.00921 2.73620 R33 2.61734 0.01427 0.01042 0.00511 0.01554 2.63288 R34 2.59667 0.01142 0.00612 0.00227 0.00836 2.60503 R35 2.57575 0.01965 0.00987 0.00517 0.01509 2.59084 R36 2.59536 0.02653 0.01598 0.01054 0.02655 2.62191 R37 1.87134 0.02187 0.01192 0.00632 0.01823 1.88957 R38 2.87583 -0.00455 -0.00765 -0.00145 -0.00910 2.86672 R39 2.07480 0.00056 0.00067 -0.00091 -0.00024 2.07456 R40 2.06924 0.00060 -0.00045 -0.00005 -0.00050 2.06874 R41 2.90859 -0.00347 -0.00535 -0.00126 -0.00631 2.90228 R42 2.07536 0.00064 -0.00024 0.00004 -0.00020 2.07516 R43 2.94396 0.00040 0.00318 0.00471 0.00694 2.95090 R44 2.07826 -0.00048 -0.00027 -0.00081 -0.00108 2.07717 R45 2.92111 0.00034 -0.00027 -0.00139 -0.00120 2.91992 R46 2.08028 0.00077 0.00055 -0.00000 0.00055 2.08083 R47 2.92200 -0.00182 -0.00085 -0.00395 -0.00500 2.91700 R48 2.07974 0.00162 0.00199 -0.00029 0.00169 2.08144 R49 2.92381 -0.00223 0.00158 -0.00438 -0.00341 2.92040 R50 2.06286 0.00038 -0.00007 0.00067 0.00061 2.06346 R51 2.07519 0.00049 0.00087 -0.00041 0.00047 2.07566 R52 2.91164 -0.00648 0.00474 -0.01628 -0.01185 2.89979 R53 2.07776 0.00154 0.00187 0.00064 0.00251 2.08027 R54 2.92754 -0.00474 -0.00044 -0.00935 -0.01004 2.91750 R55 2.06965 0.00058 0.00041 0.00029 0.00070 2.07035 R56 2.85259 0.01453 0.01691 0.00773 0.02464 2.87723 R57 2.07437 0.00095 0.00057 -0.00091 -0.00034 2.07403 R58 2.69432 0.02308 0.01545 0.00908 0.02452 2.71883 R59 2.55127 0.00234 -0.00162 -0.00027 -0.00193 2.54933 R60 1.99496 0.02200 0.01380 0.00809 0.02189 2.01685 R61 1.99056 0.02114 0.01367 0.00771 0.02138 2.01194 A1 1.84651 -0.00877 -0.01460 -0.01034 -0.02561 1.82090 A2 1.85707 -0.00261 -0.00808 -0.00445 -0.01342 1.84365 A3 1.91098 0.00393 0.00761 0.00200 0.00973 1.92072 A4 1.83719 -0.01006 -0.01989 -0.00641 -0.02694 1.81025 A5 2.00201 0.00665 0.01501 0.00743 0.02265 2.02466 A6 1.99858 0.00867 0.01623 0.00933 0.02566 2.02423 A7 1.81773 -0.00272 -0.00723 -0.00900 -0.01671 1.80102 A8 1.83840 -0.01328 -0.02092 -0.01308 -0.03427 1.80413 A9 1.98518 0.00310 0.00842 0.00272 0.01139 1.99657 A10 1.86477 -0.00095 -0.00662 0.00226 -0.00507 1.85970 A11 1.93986 0.00300 0.00534 0.00255 0.00778 1.94764 A12 2.00381 0.00902 0.01747 0.01209 0.02960 2.03341 A13 2.36348 0.01142 0.01279 0.00612 0.01891 2.38239 A14 2.18562 -0.00393 -0.01505 -0.01401 -0.02907 2.15655 A15 2.24974 0.00187 -0.00639 -0.00614 -0.01253 2.23721 A16 2.04433 -0.00113 -0.01304 -0.01058 -0.02362 2.02071 A17 2.01272 -0.00282 -0.02224 -0.00927 -0.03151 1.98121 A18 1.86793 0.00260 0.00549 0.00566 0.01115 1.87908 A19 1.85898 0.00239 0.00460 0.00465 0.00925 1.86823 A20 1.86351 0.00272 0.00582 0.00454 0.01036 1.87387 A21 1.88040 0.00250 0.00701 0.00591 0.01293 1.89332 A22 1.87412 0.00199 0.00522 0.00168 0.00690 1.88102 A23 1.97368 -0.00903 -0.02865 -0.02352 -0.05216 1.92152 A24 1.86870 -0.00349 0.00368 0.00803 0.00887 1.87758 A25 2.02949 -0.00424 0.00219 -0.00863 -0.00740 2.02209 A26 2.09332 -0.00751 -0.00922 -0.00831 -0.01757 2.07575 A27 2.09800 0.00032 0.00255 0.00290 0.00536 2.10336 A28 2.08908 0.00716 0.00605 0.00478 0.01074 2.09982 A29 2.20407 0.00730 0.01252 0.00643 0.01903 2.22311 A30 2.03049 -0.00473 -0.00835 -0.00336 -0.01176 2.01873 A31 2.04846 -0.00257 -0.00421 -0.00308 -0.00734 2.04112 A32 1.93314 -0.00237 -0.00648 -0.00332 -0.00980 1.92334 A33 1.91269 -0.00010 -0.00045 -0.00701 -0.00745 1.90524 A34 1.91773 0.00113 -0.00167 0.00099 -0.00065 1.91708 A35 1.90028 0.00046 0.00394 0.00223 0.00610 1.90638 A36 1.89926 0.00114 0.00295 0.00428 0.00719 1.90645 A37 1.90032 -0.00024 0.00196 0.00302 0.00490 1.90521 A38 1.82128 -0.00489 -0.00725 -0.00690 -0.01384 1.80743 A39 1.97835 0.00134 -0.00156 0.00799 0.00655 1.98490 A40 1.90889 0.00190 -0.00170 0.00083 -0.00092 1.90797 A41 1.92947 0.00298 -0.00071 0.00263 0.00138 1.93086 A42 1.91993 0.00109 0.00891 -0.00240 0.00651 1.92645 A43 1.90443 -0.00239 0.00245 -0.00243 0.00008 1.90451 A44 1.90526 -0.00080 -0.00313 -0.00634 -0.00789 1.89737 A45 1.86822 0.00264 0.00909 0.00904 0.01478 1.88300 A46 1.89269 0.00101 0.00872 0.00622 0.01529 1.90798 A47 2.05897 -0.00287 -0.00739 -0.00881 -0.01472 2.04426 A48 1.89224 -0.00117 -0.00692 -0.00343 -0.01091 1.88133 A49 1.84038 0.00155 0.00148 0.00496 0.00625 1.84664 A50 1.92836 -0.00298 -0.00650 -0.00646 -0.01253 1.91582 A51 1.81707 0.00276 0.00193 -0.00192 -0.00132 1.81575 A52 1.92689 0.00024 0.00490 0.00336 0.00862 1.93550 A53 1.97848 -0.00039 -0.00062 0.00074 0.00098 1.97946 A54 1.90894 0.00179 0.00373 0.00397 0.00745 1.91638 A55 1.90246 -0.00142 -0.00338 0.00018 -0.00331 1.89915 A56 1.89116 -0.00098 -0.00186 -0.00456 -0.00616 1.88500 A57 1.98144 0.00235 0.00797 -0.00547 0.00247 1.98391 A58 1.90355 0.00117 0.00614 0.01287 0.01881 1.92236 A59 1.90511 -0.00227 -0.00620 -0.01015 -0.01726 1.88785 A60 1.89969 -0.00034 -0.00387 0.00340 -0.00023 1.89946 A61 1.88160 -0.00000 -0.00248 0.00434 0.00202 1.88362 A62 1.94836 -0.00005 -0.00563 -0.00355 -0.00842 1.93994 A63 1.94628 -0.00131 -0.00566 -0.00658 -0.01092 1.93536 A64 1.90246 0.00275 0.01099 0.01031 0.02051 1.92297 A65 1.79936 -0.00088 -0.00195 -0.00115 -0.00729 1.79206 A66 1.95333 -0.00097 -0.00156 -0.00018 -0.00028 1.95304 A67 1.91273 0.00020 0.00302 0.00026 0.00437 1.91709 A68 1.97323 0.00323 0.00477 0.00769 0.01378 1.98701 A69 1.96109 -0.00241 -0.00632 -0.00284 -0.00808 1.95302 A70 1.91257 0.00167 0.00882 0.01039 0.01856 1.93113 A71 1.81268 -0.00154 -0.00414 -0.00594 -0.01310 1.79958 A72 1.91182 -0.00092 -0.00222 -0.00281 -0.00503 1.90679 A73 1.88867 -0.00033 -0.00180 -0.00810 -0.00917 1.87950 A74 1.90871 0.00131 -0.00443 0.00985 0.00535 1.91406 A75 1.88867 -0.00382 -0.00073 -0.02036 -0.02068 1.86799 A76 1.90554 0.00301 0.00152 0.02503 0.02617 1.93172 A77 1.96822 0.00079 0.01241 -0.02174 -0.01075 1.95747 A78 1.90438 0.00020 -0.00288 0.00784 0.00533 1.90971 A79 1.88744 -0.00142 -0.00605 0.00066 -0.00483 1.88261 A80 1.86376 -0.00231 -0.00399 -0.00039 -0.00374 1.86003 A81 1.94014 0.00187 0.00207 0.01436 0.01667 1.95681 A82 1.90797 0.00247 0.00273 0.02356 0.02604 1.93401 A83 1.96138 -0.00136 0.01343 -0.03000 -0.01826 1.94312 A84 1.89036 -0.00006 -0.00409 -0.00194 -0.00586 1.88450 A85 1.89901 -0.00054 -0.01019 -0.00447 -0.01443 1.88459 A86 1.97337 0.00384 0.01531 0.00110 0.01525 1.98862 A87 1.94010 -0.00005 0.00284 -0.00924 -0.00604 1.93406 A88 1.79687 -0.00228 -0.01387 0.01640 0.00264 1.79951 A89 2.02183 -0.00448 -0.00011 -0.02099 -0.02100 2.00083 A90 1.88148 0.00041 0.00159 0.00619 0.00806 1.88954 A91 1.82847 0.00275 -0.00954 0.01335 0.00367 1.83214 A92 2.09164 0.01345 0.01145 0.01463 0.02564 2.11728 A93 2.01746 -0.00934 -0.01893 -0.00170 -0.02106 1.99640 A94 2.17211 -0.00412 0.00616 -0.01045 -0.00472 2.16739 A95 2.16020 -0.00524 -0.00275 -0.00338 -0.00623 2.15397 A96 2.09250 0.01541 0.01461 0.01027 0.02477 2.11727 A97 2.03048 -0.01017 -0.01183 -0.00688 -0.01872 2.01176 A98 2.09764 0.00398 0.00270 0.00105 0.00373 2.10138 A99 2.17115 0.00627 0.00996 0.00581 0.01575 2.18690 A100 2.01440 -0.01025 -0.01266 -0.00686 -0.01949 1.99491 A101 2.14806 0.00184 0.00100 0.00004 0.00100 2.14906 A102 2.04276 -0.00640 -0.01395 -0.00627 -0.02020 2.02256 A103 2.09235 0.00456 0.01296 0.00623 0.01921 2.11157 A104 2.07823 0.00412 0.00516 0.00255 0.00768 2.08592 A105 2.08518 -0.00324 -0.00646 -0.00323 -0.00967 2.07551 A106 2.11975 -0.00089 0.00129 0.00068 0.00198 2.12174 D1 -0.95430 0.00549 0.00220 -0.00806 -0.00623 -0.96053 D2 0.99386 -0.01068 -0.03064 -0.02157 -0.05187 0.94199 D3 -3.12061 0.00058 -0.01145 -0.01182 -0.02325 3.13933 D4 2.79578 -0.00405 -0.00985 0.00175 -0.00745 2.78833 D5 0.83368 0.00669 0.01467 0.01365 0.02771 0.86139 D6 -1.37924 -0.00128 -0.00135 0.00146 0.00006 -1.37918 D7 0.91597 0.00825 0.01736 0.01429 0.03127 0.94724 D8 2.87061 -0.00696 -0.01179 -0.00188 -0.01322 2.85739 D9 -1.19755 -0.00022 0.00352 0.00915 0.01260 -1.18495 D10 2.71320 -0.00278 -0.00394 0.00570 0.00221 2.71541 D11 0.75372 0.00447 0.01501 0.01183 0.02640 0.78012 D12 -1.45549 0.00083 0.00255 0.00436 0.00690 -1.44859 D13 -0.74007 0.00618 0.01152 -0.00636 0.00501 -0.73506 D14 1.20032 -0.01014 -0.01784 -0.02386 -0.04157 1.15875 D15 -2.88452 0.00249 0.00292 -0.00543 -0.00249 -2.88701 D16 2.82049 -0.00416 -0.01913 -0.02530 -0.04399 2.77650 D17 0.89444 0.00491 0.00120 -0.01057 -0.00955 0.88490 D18 -1.26494 -0.00431 -0.01229 -0.02371 -0.03627 -1.30121 D19 -3.09042 -0.00081 -0.00382 -0.00495 -0.00876 -3.09918 D20 1.09586 0.00017 -0.00433 -0.00110 -0.00547 1.09039 D21 -0.99150 -0.00017 -0.00542 -0.00109 -0.00649 -0.99799 D22 3.13326 0.00063 0.04263 0.00429 0.04711 -3.10282 D23 -1.04960 0.00183 0.03611 0.00741 0.04335 -1.00625 D24 1.07967 0.00106 0.03695 0.01035 0.04729 1.12696 D25 -3.00053 0.00215 0.06163 0.07534 0.13736 -2.86317 D26 -0.88111 0.00010 0.05765 0.05560 0.11276 -0.76834 D27 1.21720 0.00246 0.06386 0.06662 0.13056 1.34776 D28 1.32665 0.00182 0.03755 0.03854 0.07782 1.40447 D29 -2.95414 -0.00011 0.02802 0.03086 0.05720 -2.89694 D30 -0.84007 0.00114 0.03553 0.03386 0.06934 -0.77073 D31 -1.16292 -0.00224 -0.03664 -0.04677 -0.08463 -1.24755 D32 3.07528 -0.00081 -0.03023 -0.04244 -0.07154 3.00374 D33 0.97503 0.00003 -0.02992 -0.03747 -0.06729 0.90773 D34 -0.96077 -0.00139 -0.00568 -0.02338 -0.02982 -0.99059 D35 -3.11094 -0.00076 -0.01772 0.01014 -0.00704 -3.11798 D36 1.12175 0.00143 -0.01093 0.00701 -0.00370 1.11805 D37 3.04884 0.00024 -0.01926 -0.00306 -0.02164 3.02720 D38 -1.08931 -0.00181 -0.00408 -0.03157 -0.03654 -1.12585 D39 1.00740 0.00030 -0.01367 -0.01274 -0.02621 0.98118 D40 3.10191 -0.00080 0.00026 -0.02389 -0.02355 3.07836 D41 -0.10417 -0.00114 -0.04221 0.01622 -0.02607 -0.13024 D42 -2.80472 0.00184 0.04400 0.07706 0.12142 -2.68330 D43 -0.55770 -0.00047 0.03894 0.06801 0.10781 -0.44989 D44 1.42011 0.00312 0.04904 0.08119 0.13030 1.55041 D45 2.82757 0.00002 -0.01230 -0.01674 -0.02940 2.79816 D46 0.69777 0.00042 -0.00926 -0.01305 -0.02324 0.67453 D47 -1.34171 0.00046 -0.00864 -0.01380 -0.02271 -1.36442 D48 -3.10257 -0.00014 0.00770 -0.02433 -0.01657 -3.11913 D49 1.04785 -0.00039 0.01441 -0.03114 -0.01680 1.03105 D50 -1.05659 -0.00005 0.00609 -0.02824 -0.02207 -1.07866 D51 -0.91151 0.00161 0.03606 -0.01421 0.02220 -0.88931 D52 1.39734 -0.00128 0.05192 -0.05155 0.00065 1.39799 D53 -2.93667 0.00069 0.03499 -0.03164 0.00375 -2.93292 D54 1.19834 0.00064 0.00010 0.00818 0.00734 1.20567 D55 -0.93795 -0.00012 -0.00404 0.00789 0.00488 -0.93307 D56 -3.02620 0.00073 0.00483 0.01012 0.01506 -3.01115 D57 -1.86291 0.00069 0.00958 0.01710 0.02561 -1.83730 D58 2.28399 -0.00007 0.00544 0.01682 0.02316 2.30715 D59 0.19574 0.00079 0.01432 0.01904 0.03333 0.22907 D60 0.00848 0.00153 0.01968 0.02450 0.04391 0.05240 D61 -3.13251 0.00047 0.01295 0.00974 0.02260 -3.10992 D62 3.07014 0.00116 0.01011 0.01553 0.02543 3.09558 D63 -0.07085 0.00011 0.00338 0.00078 0.00411 -0.06674 D64 3.10801 -0.00032 -0.00811 -0.00863 -0.01708 3.09093 D65 -0.02907 -0.00056 -0.01006 -0.00996 -0.02021 -0.04928 D66 0.04657 0.00041 0.00193 0.00088 0.00275 0.04933 D67 -3.09051 0.00016 -0.00002 -0.00045 -0.00038 -3.09089 D68 -3.08047 -0.00122 -0.01197 -0.01522 -0.02748 -3.10794 D69 0.06055 -0.00022 -0.00561 -0.00108 -0.00666 0.05389 D70 0.04102 -0.00136 -0.01504 -0.01624 -0.03148 0.00954 D71 -3.10115 -0.00036 -0.00869 -0.00210 -0.01066 -3.11181 D72 3.11935 0.00008 0.00270 0.00222 0.00497 3.12432 D73 -0.02027 -0.00016 0.00258 -0.00021 0.00240 -0.01786 D74 -0.00195 0.00024 0.00583 0.00325 0.00906 0.00711 D75 -3.14157 0.00000 0.00571 0.00082 0.00649 -3.13508 D76 1.22680 0.00031 0.02628 0.02109 0.04777 1.27457 D77 -3.02459 0.00155 0.02395 0.01483 0.03843 -2.98616 D78 -0.89773 0.00076 0.02189 0.01845 0.04028 -0.85745 D79 -2.95208 -0.00098 0.02424 0.01179 0.03640 -2.91568 D80 -0.92029 0.00026 0.02191 0.00553 0.02706 -0.89323 D81 1.20657 -0.00053 0.01985 0.00915 0.02891 1.23548 D82 -0.88309 -0.00035 0.03049 0.01916 0.05009 -0.83300 D83 1.14870 0.00089 0.02816 0.01290 0.04075 1.18945 D84 -3.00763 0.00009 0.02610 0.01653 0.04260 -2.96502 D85 -0.87952 0.00206 -0.00920 -0.02005 -0.02921 -0.90873 D86 -3.04530 0.00123 -0.01390 -0.00391 -0.01768 -3.06298 D87 1.18839 0.00271 -0.00508 -0.00532 -0.01034 1.17805 D88 1.15825 -0.00125 -0.01987 -0.02189 -0.04159 1.11665 D89 -1.00753 -0.00208 -0.02457 -0.00576 -0.03006 -1.03759 D90 -3.05703 -0.00060 -0.01576 -0.00716 -0.02272 -3.07975 D91 -3.01127 0.00044 -0.00773 -0.02479 -0.03257 -3.04384 D92 1.10613 -0.00038 -0.01244 -0.00865 -0.02103 1.08510 D93 -0.94336 0.00110 -0.00362 -0.01006 -0.01370 -0.95706 D94 2.27395 -0.00091 -0.06190 -0.10331 -0.16574 2.10821 D95 0.18268 0.00118 -0.05115 -0.09308 -0.14463 0.03805 D96 -1.87138 0.00192 -0.05284 -0.09264 -0.14545 -2.01683 D97 -1.85425 -0.00182 -0.06372 -0.11056 -0.17460 -2.02885 D98 2.33766 0.00027 -0.05297 -0.10033 -0.15349 2.18417 D99 0.28360 0.00100 -0.05467 -0.09989 -0.15430 0.12930 D100 0.26089 -0.00398 -0.07646 -0.11680 -0.19322 0.06767 D101 -1.83038 -0.00188 -0.06571 -0.10657 -0.17211 -2.00249 D102 2.39874 -0.00115 -0.06741 -0.10613 -0.17292 2.22582 D103 -2.68483 0.00135 -0.01605 -0.04339 -0.05917 -2.74401 D104 -0.55436 -0.00080 -0.02382 -0.04647 -0.07008 -0.62444 D105 1.45999 -0.00237 -0.02903 -0.06005 -0.08925 1.37073 D106 1.50204 0.00341 -0.00905 -0.03470 -0.04364 1.45840 D107 -2.65067 0.00126 -0.01682 -0.03778 -0.05455 -2.70522 D108 -0.63632 -0.00032 -0.02203 -0.05136 -0.07372 -0.71004 D109 -0.62843 0.00240 -0.01096 -0.04043 -0.05145 -0.67988 D110 1.50204 0.00026 -0.01873 -0.04350 -0.06236 1.43968 D111 -2.76679 -0.00132 -0.02393 -0.05709 -0.08153 -2.84833 D112 2.97136 0.00486 -0.01589 0.12301 0.10734 3.07871 D113 -1.20958 0.00145 -0.01176 0.08983 0.07803 -1.13155 D114 0.88813 0.00031 -0.01334 0.08203 0.06868 0.95681 D115 -1.20022 0.00355 -0.01734 0.10627 0.08895 -1.11126 D116 0.90203 0.00014 -0.01321 0.07309 0.05964 0.96167 D117 2.99973 -0.00100 -0.01479 0.06529 0.05029 3.05002 D118 0.86067 0.00190 -0.02689 0.10721 0.08042 0.94109 D119 2.96291 -0.00152 -0.02275 0.07403 0.05111 3.01402 D120 -1.22257 -0.00265 -0.02433 0.06622 0.04176 -1.18081 D121 0.26601 0.00212 0.05432 0.09405 0.14842 0.41444 D122 -1.87250 0.00052 0.05476 0.09010 0.14450 -1.72799 D123 2.38003 0.00246 0.06015 0.09977 0.16034 2.54037 D124 2.35872 0.00089 0.04360 0.08591 0.12909 2.48782 D125 0.22021 -0.00071 0.04404 0.08197 0.12518 0.34539 D126 -1.81045 0.00124 0.04943 0.09163 0.14101 -1.66944 D127 -1.84206 -0.00062 0.04216 0.08520 0.12686 -1.71520 D128 2.30261 -0.00222 0.04260 0.08126 0.12294 2.42555 D129 0.27195 -0.00027 0.04799 0.09092 0.13877 0.41073 D130 -2.81971 -0.00011 0.06758 -0.12250 -0.05497 -2.87468 D131 1.33174 -0.00004 0.05951 -0.12165 -0.06200 1.26973 D132 -0.76664 0.00153 0.06653 -0.09609 -0.02946 -0.79611 D133 1.34979 0.00037 0.06579 -0.10702 -0.04117 1.30861 D134 -0.78195 0.00044 0.05772 -0.10617 -0.04821 -0.83016 D135 -2.88033 0.00201 0.06473 -0.08061 -0.01567 -2.89600 D136 -0.75763 0.00059 0.06564 -0.10359 -0.03788 -0.79551 D137 -2.88937 0.00066 0.05757 -0.10274 -0.04492 -2.93429 D138 1.29544 0.00222 0.06458 -0.07718 -0.01238 1.28306 D139 -1.33715 0.00253 -0.07655 0.09448 0.01798 -1.31917 D140 2.67792 0.00310 -0.09526 0.12715 0.03201 2.70993 D141 0.63711 0.00205 -0.08423 0.11861 0.03448 0.67159 D142 0.75067 -0.00004 -0.07125 0.08356 0.01217 0.76283 D143 -1.51745 0.00053 -0.08996 0.11623 0.02621 -1.49125 D144 2.72492 -0.00052 -0.07893 0.10768 0.02867 2.75359 D145 2.84403 -0.00135 -0.07460 0.05923 -0.01541 2.82862 D146 0.57591 -0.00077 -0.09331 0.09190 -0.00137 0.57454 D147 -1.46490 -0.00182 -0.08228 0.08336 0.00109 -1.46380 D148 0.59435 -0.00345 -0.11389 -0.09105 -0.20467 0.38968 D149 -2.61509 -0.00310 -0.15857 -0.04780 -0.20603 -2.82111 D150 2.87835 -0.00210 -0.08935 -0.11802 -0.20774 2.67061 D151 -0.33109 -0.00174 -0.13403 -0.07476 -0.20909 -0.54018 D152 -1.33462 -0.00221 -0.09412 -0.11287 -0.20700 -1.54162 D153 1.73913 -0.00185 -0.13880 -0.06961 -0.20835 1.53077 D154 3.13410 -0.00016 0.00201 -0.00109 0.00096 3.13506 D155 -0.01472 0.00000 0.00093 -0.00057 0.00034 -0.01438 D156 -0.00957 0.00008 0.00212 0.00145 0.00366 -0.00591 D157 3.12480 0.00025 0.00105 0.00197 0.00304 3.12784 D158 -0.00436 -0.00009 -0.00431 -0.00178 -0.00615 -0.01051 D159 -3.13858 -0.00025 -0.00319 -0.00230 -0.00547 3.13914 D160 3.13259 0.00013 -0.00242 -0.00045 -0.00296 3.12963 D161 -0.00162 -0.00003 -0.00130 -0.00097 -0.00228 -0.00390 Item Value Threshold Converged? Maximum Force 0.054899 0.002500 NO RMS Force 0.008977 0.001667 NO Maximum Displacement 1.052081 0.010000 NO RMS Displacement 0.206285 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.631596 2.667460 -1.071990 2 15 0 -1.529781 0.106815 -2.202939 3 8 0 -1.638750 1.545873 -1.552233 4 8 0 0.310824 1.935130 -0.064667 5 8 0 -2.877207 -0.577470 -1.785659 6 8 0 0.293226 2.958517 -2.301341 7 8 0 -0.401642 -0.583667 -1.367161 8 8 0 -2.162362 -2.318966 0.271883 9 8 0 4.223725 0.383905 3.583083 10 8 0 3.370877 2.807086 2.997088 11 8 0 -3.914404 0.293467 2.213811 12 8 0 -4.447714 -3.220410 1.762241 13 8 0 -6.624328 0.376652 -0.642954 14 8 0 2.681622 0.279646 0.529443 15 8 0 -4.655537 -1.363434 -0.728018 16 8 0 -1.374377 3.816470 -0.539697 17 8 0 -1.355530 0.112094 -3.658708 18 8 0 -7.063794 0.043112 1.492216 19 8 0 5.480620 0.773006 -0.472266 20 8 0 6.813632 -3.196185 -2.189993 21 7 0 4.537190 -1.129375 0.420772 22 7 0 6.132299 -1.235167 -1.280946 23 6 0 1.591545 2.414530 0.298384 24 6 0 -3.523812 -0.530446 -0.544720 25 6 0 3.679410 -0.370586 1.306754 26 6 0 2.266077 1.440768 1.246065 27 6 0 -2.661805 -1.037493 0.620869 28 6 0 4.361703 0.705922 2.208999 29 6 0 3.573000 1.988771 1.861810 30 6 0 -3.530023 -1.037261 1.897162 31 6 0 -4.820920 -1.847545 1.719038 32 6 0 -5.536793 -1.480979 0.401198 33 6 0 -6.460087 -0.273934 0.494858 34 6 0 5.382204 -0.444070 -0.449559 35 6 0 6.095729 -2.618084 -1.386920 36 6 0 4.435901 -2.502591 0.354892 37 6 0 5.167621 -3.256150 -0.491669 38 1 0 -0.154370 3.184292 -3.112985 39 1 0 -0.423543 -1.537349 -1.412180 40 1 0 -1.840291 -2.741237 1.085119 41 1 0 4.902721 -0.278555 3.789645 42 1 0 2.986465 3.643474 2.686855 43 1 0 -3.110737 0.831612 2.310266 44 1 0 -5.261902 -3.749201 1.756290 45 1 0 -6.029997 0.029384 -1.309493 46 1 0 6.760342 -0.750511 -1.889638 47 1 0 1.484524 3.387448 0.795536 48 1 0 2.210781 2.534429 -0.596379 49 1 0 -3.837902 0.501219 -0.337599 50 1 0 3.198851 -1.078553 1.996734 51 1 0 1.574781 1.173263 2.060335 52 1 0 -1.827895 -0.335303 0.778064 53 1 0 5.415845 0.839456 1.957443 54 1 0 4.137936 2.529347 1.090393 55 1 0 -2.961647 -1.485507 2.726531 56 1 0 -5.492399 -1.600422 2.548706 57 1 0 -6.190401 -2.316890 0.120801 58 1 0 3.732744 -2.950414 1.021294 59 1 0 5.070781 -4.316026 -0.520095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1416743 0.0463912 0.0447848 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5122.7238977048 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.15902456 A.U. after 13 cycles Convg = 0.5481D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033939176 RMS 0.005444220 Step number 6 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.62D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00280 0.00514 0.00659 0.00870 Eigenvalues --- 0.01152 0.01205 0.01315 0.01320 0.01333 Eigenvalues --- 0.01338 0.01344 0.01434 0.02019 0.02110 Eigenvalues --- 0.02425 0.02465 0.02512 0.02585 0.02644 Eigenvalues --- 0.02661 0.02667 0.02737 0.02808 0.02857 Eigenvalues --- 0.03012 0.03156 0.03406 0.03657 0.04085 Eigenvalues --- 0.04247 0.04642 0.04831 0.04917 0.04957 Eigenvalues --- 0.05069 0.05082 0.05181 0.05230 0.05238 Eigenvalues --- 0.05265 0.05301 0.05357 0.05394 0.05431 Eigenvalues --- 0.05471 0.05501 0.05574 0.05856 0.05891 Eigenvalues --- 0.06063 0.06096 0.06214 0.06447 0.06770 Eigenvalues --- 0.07125 0.07176 0.07835 0.08333 0.08529 Eigenvalues --- 0.09327 0.10157 0.10640 0.11183 0.11669 Eigenvalues --- 0.13226 0.13913 0.14051 0.14101 0.14870 Eigenvalues --- 0.14976 0.15112 0.15488 0.15520 0.15754 Eigenvalues --- 0.15958 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16012 0.16032 Eigenvalues --- 0.16611 0.16702 0.17254 0.17423 0.18909 Eigenvalues --- 0.19640 0.19668 0.19907 0.21307 0.21743 Eigenvalues --- 0.21797 0.22066 0.22079 0.22142 0.22353 Eigenvalues --- 0.23503 0.24530 0.24664 0.24914 0.25000 Eigenvalues --- 0.25006 0.25030 0.25059 0.25405 0.25580 Eigenvalues --- 0.25693 0.26238 0.26866 0.26982 0.27056 Eigenvalues --- 0.27543 0.27905 0.28012 0.33615 0.33939 Eigenvalues --- 0.34034 0.34245 0.34283 0.34311 0.34411 Eigenvalues --- 0.34437 0.34441 0.34479 0.34602 0.37131 Eigenvalues --- 0.37271 0.37957 0.38006 0.38277 0.41136 Eigenvalues --- 0.41236 0.41318 0.41433 0.41500 0.41559 Eigenvalues --- 0.48498 0.49026 0.49554 0.50969 0.51199 Eigenvalues --- 0.51246 0.51352 0.51385 0.51422 0.54136 Eigenvalues --- 0.55128 0.55944 0.56956 0.61015 0.62787 Eigenvalues --- 0.63089 0.71726 0.77026 0.77176 0.80316 Eigenvalues --- 0.91524 0.92317 0.93203 0.94068 0.94772 Eigenvalues --- 0.95014 0.96412 0.97236 0.98189 1.00593 Eigenvalues --- 1.032831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.613 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.28699 -1.28699 Cosine: 0.613 > 0.500 Length: 1.631 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.18385226 RMS(Int)= 0.00594689 Iteration 2 RMS(Cart)= 0.01289260 RMS(Int)= 0.00094364 Iteration 3 RMS(Cart)= 0.00006497 RMS(Int)= 0.00094287 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00094287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98968 0.03394 0.02723 0.01141 0.03865 3.02833 R2 2.95134 0.02519 0.02247 0.00950 0.03197 2.98331 R3 2.95868 0.03245 0.02709 0.01211 0.03920 2.99788 R4 2.77428 0.00826 0.00241 0.00134 0.00374 2.77803 R5 2.99161 0.03235 0.02704 0.01203 0.03907 3.03068 R6 2.96267 0.02743 0.02332 0.00969 0.03301 2.99568 R7 2.95667 0.03068 0.02566 0.01117 0.03684 2.99351 R8 2.77066 0.00684 0.00258 0.00056 0.00314 2.77380 R9 2.67373 0.01537 0.01935 0.00970 0.02905 2.70278 R10 2.64578 0.01061 0.01460 0.00644 0.02104 2.66682 R11 1.80277 0.01732 0.01360 0.00492 0.01852 1.82129 R12 1.80468 0.01787 0.01423 0.00561 0.01984 1.82452 R13 2.68142 -0.00100 -0.00296 -0.00193 -0.00489 2.67653 R14 1.83546 -0.00145 -0.00135 -0.00057 -0.00192 1.83354 R15 2.67971 -0.00018 -0.00249 -0.00027 -0.00276 2.67695 R16 1.83465 -0.00162 -0.00194 -0.00070 -0.00264 1.83201 R17 2.67204 -0.00073 -0.00392 -0.00129 -0.00521 2.66683 R18 1.83563 -0.00176 -0.00185 -0.00073 -0.00258 1.83305 R19 2.68504 -0.00001 -0.00149 0.00003 -0.00146 2.68358 R20 1.83681 -0.00114 -0.00166 0.00028 -0.00138 1.83544 R21 2.68973 -0.00060 -0.00190 -0.00161 -0.00351 2.68622 R22 1.83465 -0.00129 -0.00169 0.00003 -0.00166 1.83299 R23 2.49619 0.02265 0.01823 0.00662 0.02485 2.52104 R24 1.81069 0.01891 0.01525 0.00628 0.02153 1.83222 R25 2.68753 -0.00121 -0.00497 0.00089 -0.00403 2.68350 R26 2.69538 0.00023 -0.00075 0.00389 0.00511 2.70049 R27 2.67800 -0.00069 -0.00522 0.00648 0.00124 2.67924 R28 2.71592 -0.00030 -0.00059 0.00266 0.00213 2.71806 R29 2.28313 -0.00017 -0.00458 0.00013 -0.00445 2.27868 R30 2.30785 0.00223 -0.00211 0.00040 -0.00171 2.30614 R31 2.31019 0.00140 -0.00335 -0.00113 -0.00448 2.30571 R32 2.73620 0.00430 0.00592 0.00800 0.01391 2.75011 R33 2.63288 0.00829 0.00999 0.00326 0.01326 2.64613 R34 2.60503 0.00619 0.00537 0.00080 0.00615 2.61118 R35 2.59084 0.01064 0.00970 0.00162 0.01134 2.60218 R36 2.62191 0.01619 0.01706 0.00682 0.02390 2.64581 R37 1.88957 0.01277 0.01172 0.00381 0.01553 1.90510 R38 2.86672 -0.00249 -0.00585 -0.00135 -0.00720 2.85953 R39 2.07456 0.00032 -0.00015 -0.00004 -0.00020 2.07436 R40 2.06874 0.00017 -0.00032 -0.00073 -0.00105 2.06769 R41 2.90228 -0.00194 -0.00405 0.00013 -0.00393 2.89835 R42 2.07516 -0.00004 -0.00013 -0.00136 -0.00149 2.07367 R43 2.95090 0.00096 0.00446 0.00384 0.00640 2.95730 R44 2.07717 -0.00049 -0.00070 -0.00092 -0.00162 2.07556 R45 2.91992 -0.00037 -0.00077 -0.00272 -0.00244 2.91748 R46 2.08083 0.00010 0.00035 -0.00102 -0.00067 2.08016 R47 2.91700 0.00010 -0.00321 0.00425 0.00096 2.91796 R48 2.08144 0.00064 0.00109 -0.00075 0.00034 2.08178 R49 2.92040 -0.00191 -0.00219 -0.00518 -0.00835 2.91205 R50 2.06346 0.00025 0.00039 0.00014 0.00053 2.06399 R51 2.07566 -0.00049 0.00030 -0.00250 -0.00220 2.07345 R52 2.89979 -0.00138 -0.00762 0.00369 -0.00391 2.89588 R53 2.08027 0.00069 0.00161 -0.00021 0.00140 2.08167 R54 2.91750 -0.00148 -0.00645 0.00044 -0.00599 2.91151 R55 2.07035 0.00050 0.00045 0.00066 0.00111 2.07146 R56 2.87723 0.01026 0.01583 0.00970 0.02554 2.90277 R57 2.07403 0.00036 -0.00022 -0.00076 -0.00098 2.07305 R58 2.71883 0.01292 0.01575 0.00394 0.01969 2.73852 R59 2.54933 0.00178 -0.00124 0.00044 -0.00083 2.54850 R60 2.01685 0.01278 0.01407 0.00442 0.01849 2.03534 R61 2.01194 0.01228 0.01374 0.00432 0.01806 2.02999 A1 1.82090 -0.00491 -0.01646 -0.00276 -0.01966 1.80124 A2 1.84365 -0.00143 -0.00862 -0.00047 -0.00970 1.83395 A3 1.92072 0.00215 0.00625 0.00063 0.00698 1.92770 A4 1.81025 -0.00550 -0.01731 -0.00239 -0.02015 1.79009 A5 2.02466 0.00348 0.01455 0.00166 0.01634 2.04100 A6 2.02423 0.00469 0.01649 0.00257 0.01910 2.04333 A7 1.80102 -0.00135 -0.01074 -0.00053 -0.01160 1.78942 A8 1.80413 -0.00671 -0.02202 -0.00041 -0.02263 1.78150 A9 1.99657 0.00160 0.00732 0.00171 0.00920 2.00577 A10 1.85970 -0.00118 -0.00326 -0.00373 -0.00750 1.85220 A11 1.94764 0.00178 0.00500 0.00098 0.00590 1.95354 A12 2.03341 0.00463 0.01902 0.00139 0.02042 2.05382 A13 2.38239 0.00666 0.01215 0.00324 0.01539 2.39778 A14 2.15655 -0.00267 -0.01868 -0.00792 -0.02659 2.12996 A15 2.23721 0.00097 -0.00805 -0.00292 -0.01097 2.22624 A16 2.02071 -0.00089 -0.01518 -0.00699 -0.02216 1.99855 A17 1.98121 -0.00054 -0.02024 0.00104 -0.01920 1.96201 A18 1.87908 0.00204 0.00717 0.00575 0.01292 1.89200 A19 1.86823 0.00166 0.00594 0.00378 0.00972 1.87795 A20 1.87387 0.00126 0.00666 -0.00026 0.00639 1.88026 A21 1.89332 0.00141 0.00831 0.00287 0.01118 1.90450 A22 1.88102 0.00132 0.00443 0.00279 0.00722 1.88824 A23 1.92152 -0.00387 -0.03352 -0.00144 -0.03496 1.88656 A24 1.87758 -0.00100 0.00570 0.01355 0.01351 1.89109 A25 2.02209 -0.00185 -0.00476 0.01312 0.00776 2.02985 A26 2.07575 -0.00228 -0.01129 0.00621 -0.00517 2.07058 A27 2.10336 -0.00119 0.00345 -0.00567 -0.00235 2.10101 A28 2.09982 0.00344 0.00690 -0.00150 0.00528 2.10510 A29 2.22311 0.00401 0.01223 0.00267 0.01495 2.23806 A30 2.01873 -0.00237 -0.00756 0.00010 -0.00748 2.01124 A31 2.04112 -0.00164 -0.00472 -0.00277 -0.00751 2.03360 A32 1.92334 -0.00145 -0.00630 -0.00268 -0.00897 1.91437 A33 1.90524 0.00013 -0.00479 0.00075 -0.00403 1.90120 A34 1.91708 0.00064 -0.00042 -0.00131 -0.00171 1.91537 A35 1.90638 0.00012 0.00392 0.00041 0.00425 1.91063 A36 1.90645 0.00060 0.00462 0.00043 0.00501 1.91145 A37 1.90521 -0.00003 0.00315 0.00246 0.00553 1.91074 A38 1.80743 -0.00304 -0.00889 -0.00942 -0.01813 1.78930 A39 1.98490 0.00067 0.00421 -0.00012 0.00423 1.98913 A40 1.90797 0.00116 -0.00059 -0.00352 -0.00414 1.90383 A41 1.93086 0.00224 0.00089 0.01429 0.01494 1.94580 A42 1.92645 0.00045 0.00418 0.00269 0.00678 1.93322 A43 1.90451 -0.00146 0.00005 -0.00394 -0.00394 1.90057 A44 1.89737 0.00026 -0.00507 0.00399 0.00150 1.89886 A45 1.88300 0.00019 0.00950 -0.00050 0.00286 1.88586 A46 1.90798 0.00045 0.00983 -0.00255 0.00851 1.91650 A47 2.04426 -0.00041 -0.00946 0.00835 0.00140 2.04565 A48 1.88133 -0.00149 -0.00701 -0.00933 -0.01744 1.86388 A49 1.84664 0.00108 0.00402 -0.00073 0.00386 1.85050 A50 1.91582 -0.00109 -0.00805 0.00126 -0.00599 1.90983 A51 1.81575 0.00118 -0.00085 -0.00165 -0.00459 1.81116 A52 1.93550 -0.00009 0.00554 -0.00047 0.00545 1.94095 A53 1.97946 -0.00017 0.00063 0.00059 0.00282 1.98228 A54 1.91638 0.00074 0.00479 -0.00181 0.00258 1.91897 A55 1.89915 -0.00058 -0.00213 0.00213 -0.00038 1.89877 A56 1.88500 -0.00100 -0.00396 0.00021 -0.00356 1.88144 A57 1.98391 0.00221 0.00159 0.01095 0.01246 1.99637 A58 1.92236 -0.00006 0.01208 -0.00934 0.00265 1.92501 A59 1.88785 -0.00155 -0.01109 0.00610 -0.00543 1.88241 A60 1.89946 0.00034 -0.00015 -0.00149 -0.00160 1.89786 A61 1.88362 -0.00001 0.00130 -0.00653 -0.00513 1.87848 A62 1.93994 -0.00046 -0.00541 -0.00740 -0.01133 1.92861 A63 1.93536 -0.00146 -0.00702 -0.01129 -0.01629 1.91907 A64 1.92297 0.00187 0.01318 0.00366 0.01544 1.93841 A65 1.79206 0.00046 -0.00469 0.00080 -0.01154 1.78053 A66 1.95304 -0.00069 -0.00018 0.00492 0.00723 1.96027 A67 1.91709 0.00011 0.00281 0.00900 0.01408 1.93118 A68 1.98701 0.00145 0.00885 0.00168 0.01269 1.99970 A69 1.95302 -0.00106 -0.00519 0.00089 -0.00221 1.95081 A70 1.93113 0.00120 0.01192 0.00780 0.01861 1.94974 A71 1.79958 -0.00061 -0.00842 -0.00555 -0.01927 1.78030 A72 1.90679 -0.00051 -0.00323 -0.00067 -0.00375 1.90303 A73 1.87950 -0.00071 -0.00589 -0.00552 -0.01036 1.86914 A74 1.91406 0.00079 0.00344 0.00126 0.00457 1.91863 A75 1.86799 -0.00158 -0.01329 -0.00204 -0.01515 1.85284 A76 1.93172 0.00088 0.01682 -0.01012 0.00651 1.93822 A77 1.95747 0.00027 -0.00691 0.01224 0.00486 1.96233 A78 1.90971 0.00001 0.00343 -0.00227 0.00120 1.91092 A79 1.88261 -0.00038 -0.00310 0.00069 -0.00225 1.88037 A80 1.86003 -0.00170 -0.00240 0.00178 -0.00050 1.85953 A81 1.95681 0.00091 0.01071 0.00340 0.01411 1.97092 A82 1.93401 0.00091 0.01673 -0.01024 0.00653 1.94055 A83 1.94312 0.00037 -0.01173 0.01177 -0.00033 1.94279 A84 1.88450 0.00032 -0.00376 0.00076 -0.00320 1.88131 A85 1.88459 -0.00080 -0.00927 -0.00743 -0.01684 1.86774 A86 1.98862 0.00088 0.00980 0.00087 0.01039 1.99900 A87 1.93406 0.00178 -0.00388 0.01426 0.01056 1.94462 A88 1.79951 -0.00052 0.00170 0.01121 0.01290 1.81241 A89 2.00083 -0.00317 -0.01349 -0.01059 -0.02404 1.97679 A90 1.88954 0.00012 0.00518 -0.01190 -0.00690 1.88264 A91 1.83214 0.00116 0.00236 -0.00301 -0.00092 1.83122 A92 2.11728 0.00721 0.01648 0.00257 0.01869 2.13598 A93 1.99640 -0.00190 -0.01354 0.01219 -0.00167 1.99473 A94 2.16739 -0.00539 -0.00303 -0.01749 -0.02082 2.14657 A95 2.15397 -0.00236 -0.00400 0.00249 -0.00161 2.15236 A96 2.11727 0.00755 0.01591 -0.00164 0.01418 2.13145 A97 2.01176 -0.00519 -0.01203 -0.00034 -0.01241 1.99935 A98 2.10138 0.00215 0.00240 -0.00016 0.00223 2.10361 A99 2.18690 0.00387 0.01012 0.00427 0.01438 2.20128 A100 1.99491 -0.00602 -0.01252 -0.00411 -0.01662 1.97830 A101 2.14906 0.00154 0.00064 0.00277 0.00339 2.15245 A102 2.02256 -0.00369 -0.01298 -0.00360 -0.01658 2.00598 A103 2.11157 0.00216 0.01235 0.00083 0.01319 2.12475 A104 2.08592 0.00224 0.00494 0.00096 0.00587 2.09178 A105 2.07551 -0.00174 -0.00621 -0.00131 -0.00752 2.06799 A106 2.12174 -0.00049 0.00128 0.00033 0.00161 2.12335 D1 -0.96053 0.00234 -0.00400 -0.01180 -0.01606 -0.97659 D2 0.94199 -0.00614 -0.03333 -0.01566 -0.04873 0.89326 D3 3.13933 -0.00001 -0.01494 -0.01243 -0.02736 3.11197 D4 2.78833 -0.00147 -0.00478 0.01021 0.00590 2.79424 D5 0.86139 0.00384 0.01781 0.01256 0.02994 0.89134 D6 -1.37918 -0.00026 0.00004 0.00998 0.00996 -1.36922 D7 0.94724 0.00476 0.02009 0.01095 0.03079 0.97804 D8 2.85739 -0.00326 -0.00849 0.00684 -0.00135 2.85604 D9 -1.18495 0.00010 0.00810 0.00886 0.01692 -1.16804 D10 2.71541 -0.00116 0.00142 0.00912 0.01088 2.72629 D11 0.78012 0.00287 0.01697 0.01348 0.03013 0.81025 D12 -1.44859 0.00100 0.00443 0.01091 0.01532 -1.43327 D13 -0.73506 0.00289 0.00322 -0.00675 -0.00365 -0.73871 D14 1.15875 -0.00543 -0.02671 -0.00870 -0.03531 1.12344 D15 -2.88701 0.00085 -0.00160 -0.00901 -0.01060 -2.89761 D16 2.77650 -0.00280 -0.02827 -0.02132 -0.04928 2.72722 D17 0.88490 0.00173 -0.00613 -0.01928 -0.02553 0.85937 D18 -1.30121 -0.00299 -0.02331 -0.01851 -0.04201 -1.34321 D19 -3.09918 -0.00049 -0.00563 -0.00284 -0.00844 -3.10762 D20 1.09039 0.00017 -0.00352 -0.00216 -0.00572 1.08466 D21 -0.99799 -0.00025 -0.00417 -0.00483 -0.00898 -1.00697 D22 -3.10282 0.00025 0.03027 0.00971 0.04010 -3.06273 D23 -1.00625 0.00136 0.02786 0.02092 0.04871 -0.95754 D24 1.12696 0.00079 0.03039 0.01313 0.04346 1.17042 D25 -2.86317 0.00200 0.08826 0.08131 0.16975 -2.69342 D26 -0.76834 0.00074 0.07246 0.09603 0.16824 -0.60010 D27 1.34776 0.00222 0.08390 0.08832 0.17230 1.52006 D28 1.40447 0.00096 0.05000 0.03278 0.08596 1.49043 D29 -2.89694 0.00039 0.03676 0.02278 0.05638 -2.84055 D30 -0.77073 0.00082 0.04455 0.02907 0.07360 -0.69713 D31 -1.24755 -0.00154 -0.05438 -0.04628 -0.10272 -1.35027 D32 3.00374 -0.00099 -0.04597 -0.04091 -0.08490 2.91883 D33 0.90773 -0.00020 -0.04324 -0.03983 -0.08299 0.82474 D34 -0.99059 -0.00062 -0.01916 0.00178 -0.01767 -1.00826 D35 -3.11798 -0.00044 -0.00452 -0.01254 -0.01694 -3.13492 D36 1.11805 0.00047 -0.00238 -0.00671 -0.00891 1.10913 D37 3.02720 -0.00032 -0.01390 -0.01967 -0.03349 2.99371 D38 -1.12585 -0.00044 -0.02348 -0.00185 -0.02559 -1.15143 D39 0.98118 -0.00020 -0.01684 -0.01618 -0.03285 0.94833 D40 3.07836 0.00287 -0.01514 0.09622 0.08152 -3.12330 D41 -0.13024 0.00153 -0.01675 0.05228 0.03509 -0.09514 D42 -2.68330 0.00049 0.07802 0.06295 0.14132 -2.54198 D43 -0.44989 0.00028 0.06928 0.07575 0.14606 -0.30383 D44 1.55041 0.00189 0.08373 0.07331 0.15663 1.70704 D45 2.79816 -0.00024 -0.01889 -0.02930 -0.04903 2.74913 D46 0.67453 -0.00016 -0.01493 -0.02969 -0.04668 0.62786 D47 -1.36442 -0.00011 -0.01459 -0.03104 -0.04624 -1.41067 D48 -3.11913 0.00021 -0.01064 -0.02424 -0.03492 3.12914 D49 1.03105 0.00005 -0.01079 -0.02595 -0.03677 0.99429 D50 -1.07866 0.00011 -0.01418 -0.03218 -0.04639 -1.12505 D51 -0.88931 0.00173 0.01426 0.02772 0.04204 -0.84728 D52 1.39799 -0.00031 0.00042 0.02667 0.02706 1.42505 D53 -2.93292 0.00147 0.00241 0.03462 0.03703 -2.89588 D54 1.20567 0.00019 0.00471 -0.00758 -0.00496 1.20071 D55 -0.93307 0.00002 0.00314 -0.01628 -0.01107 -0.94414 D56 -3.01115 0.00002 0.00967 -0.01365 -0.00374 -3.01489 D57 -1.83730 0.00034 0.01646 0.00363 0.01785 -1.81945 D58 2.30715 0.00017 0.01488 -0.00507 0.01174 2.31889 D59 0.22907 0.00018 0.02142 -0.00243 0.01907 0.24814 D60 0.05240 0.00050 0.02822 -0.00842 0.01972 0.07212 D61 -3.10992 0.00064 0.01452 0.01907 0.03350 -3.07642 D62 3.09558 0.00009 0.01634 -0.01986 -0.00360 3.09198 D63 -0.06674 0.00022 0.00264 0.00764 0.01018 -0.05656 D64 3.09093 -0.00028 -0.01097 -0.00997 -0.02118 3.06975 D65 -0.04928 -0.00043 -0.01299 -0.01139 -0.02450 -0.07379 D66 0.04933 0.00020 0.00177 0.00096 0.00269 0.05202 D67 -3.09089 0.00005 -0.00024 -0.00046 -0.00063 -3.09152 D68 -3.10794 -0.00033 -0.01766 0.01454 -0.00323 -3.11118 D69 0.05389 -0.00034 -0.00428 -0.01237 -0.01663 0.03726 D70 0.00954 -0.00039 -0.02023 0.01444 -0.00584 0.00369 D71 -3.11181 -0.00040 -0.00685 -0.01247 -0.01924 -3.13105 D72 3.12432 0.00011 0.00319 0.00369 0.00696 3.13128 D73 -0.01786 0.00007 0.00154 0.00776 0.00937 -0.00849 D74 0.00711 0.00018 0.00582 0.00375 0.00959 0.01670 D75 -3.13508 0.00014 0.00417 0.00783 0.01200 -3.12307 D76 1.27457 0.00008 0.03069 -0.00526 0.02601 1.30058 D77 -2.98616 0.00074 0.02469 -0.00614 0.01808 -2.96808 D78 -0.85745 0.00042 0.02588 -0.00431 0.02146 -0.83599 D79 -2.91568 -0.00058 0.02339 -0.00573 0.01821 -2.89747 D80 -0.89323 0.00008 0.01739 -0.00661 0.01028 -0.88295 D81 1.23548 -0.00024 0.01858 -0.00478 0.01365 1.24914 D82 -0.83300 -0.00019 0.03219 -0.00224 0.03056 -0.80245 D83 1.18945 0.00047 0.02618 -0.00312 0.02262 1.21207 D84 -2.96502 0.00015 0.02737 -0.00129 0.02600 -2.93902 D85 -0.90873 0.00206 -0.01877 0.05275 0.03400 -0.87473 D86 -3.06298 0.00093 -0.01136 0.03563 0.02433 -3.03864 D87 1.17805 0.00161 -0.00664 0.04083 0.03423 1.21228 D88 1.11665 0.00016 -0.02673 0.05041 0.02384 1.14049 D89 -1.03759 -0.00098 -0.01931 0.03329 0.01417 -1.02342 D90 -3.07975 -0.00029 -0.01460 0.03849 0.02406 -3.05568 D91 -3.04384 0.00119 -0.02093 0.06030 0.03935 -3.00449 D92 1.08510 0.00006 -0.01352 0.04318 0.02969 1.11478 D93 -0.95706 0.00074 -0.00880 0.04838 0.03958 -0.91748 D94 2.10821 -0.00140 -0.10650 -0.10489 -0.21211 1.89610 D95 0.03805 0.00026 -0.09294 -0.08868 -0.18186 -0.14382 D96 -2.01683 0.00019 -0.09346 -0.10199 -0.19511 -2.21194 D97 -2.02885 -0.00119 -0.11219 -0.09400 -0.20673 -2.23558 D98 2.18417 0.00047 -0.09863 -0.07779 -0.17649 2.00768 D99 0.12930 0.00040 -0.09915 -0.09110 -0.18974 -0.06045 D100 0.06767 -0.00255 -0.12416 -0.10133 -0.22535 -0.15768 D101 -2.00249 -0.00089 -0.11059 -0.08512 -0.19511 -2.19760 D102 2.22582 -0.00096 -0.11112 -0.09843 -0.20836 2.01746 D103 -2.74401 0.00107 -0.03802 -0.02389 -0.06118 -2.80519 D104 -0.62444 0.00016 -0.04503 -0.02555 -0.06985 -0.69429 D105 1.37073 -0.00115 -0.05735 -0.03481 -0.09223 1.27850 D106 1.45840 0.00173 -0.02804 -0.02468 -0.05250 1.40590 D107 -2.70522 0.00082 -0.03505 -0.02634 -0.06116 -2.76638 D108 -0.71004 -0.00049 -0.04737 -0.03560 -0.08355 -0.79359 D109 -0.67988 0.00132 -0.03306 -0.02430 -0.05746 -0.73735 D110 1.43968 0.00041 -0.04007 -0.02597 -0.06613 1.37356 D111 -2.84833 -0.00090 -0.05239 -0.03523 -0.08851 -2.93684 D112 3.07871 0.00187 0.06898 -0.05033 0.01874 3.09745 D113 -1.13155 0.00058 0.05014 -0.04432 0.00587 -1.12568 D114 0.95681 0.00028 0.04413 -0.03717 0.00697 0.96378 D115 -1.11126 0.00093 0.05716 -0.03892 0.01830 -1.09296 D116 0.96167 -0.00036 0.03832 -0.03291 0.00543 0.96710 D117 3.05002 -0.00066 0.03232 -0.02576 0.00653 3.05655 D118 0.94109 0.00049 0.05168 -0.04092 0.01081 0.95190 D119 3.01402 -0.00080 0.03284 -0.03491 -0.00206 3.01196 D120 -1.18081 -0.00110 0.02683 -0.02777 -0.00096 -1.18177 D121 0.41444 0.00131 0.09537 0.08016 0.17568 0.59012 D122 -1.72799 0.00052 0.09286 0.08115 0.17360 -1.55439 D123 2.54037 0.00166 0.10303 0.08674 0.19051 2.73088 D124 2.48782 0.00035 0.08295 0.06670 0.14910 2.63691 D125 0.34539 -0.00044 0.08044 0.06768 0.14701 0.49240 D126 -1.66944 0.00070 0.09061 0.07327 0.16393 -1.50551 D127 -1.71520 -0.00015 0.08152 0.07696 0.15765 -1.55756 D128 2.42555 -0.00095 0.07900 0.07795 0.15557 2.58112 D129 0.41073 0.00020 0.08917 0.08354 0.17248 0.58320 D130 -2.87468 0.00050 -0.03532 0.04515 0.00984 -2.86484 D131 1.26973 0.00026 -0.03984 0.03271 -0.00704 1.26269 D132 -0.79611 0.00082 -0.01893 0.03448 0.01557 -0.78054 D133 1.30861 0.00040 -0.02646 0.03767 0.01121 1.31982 D134 -0.83016 0.00016 -0.03098 0.02522 -0.00567 -0.83583 D135 -2.89600 0.00072 -0.01007 0.02700 0.01694 -2.87906 D136 -0.79551 0.00047 -0.02434 0.03251 0.00822 -0.78729 D137 -2.93429 0.00024 -0.02886 0.02006 -0.00866 -2.94295 D138 1.28306 0.00080 -0.00795 0.02184 0.01395 1.29701 D139 -1.31917 0.00080 0.01155 -0.03863 -0.02714 -1.34631 D140 2.70993 0.00037 0.02057 -0.05013 -0.02949 2.68045 D141 0.67159 0.00073 0.02215 -0.03191 -0.00982 0.66177 D142 0.76283 -0.00049 0.00782 -0.02600 -0.01837 0.74447 D143 -1.49125 -0.00092 0.01684 -0.03750 -0.02071 -1.51196 D144 2.75359 -0.00056 0.01842 -0.01927 -0.00104 2.75255 D145 2.82862 -0.00038 -0.00990 -0.02286 -0.03269 2.79593 D146 0.57454 -0.00081 -0.00088 -0.03436 -0.03504 0.53951 D147 -1.46380 -0.00045 0.00070 -0.01613 -0.01536 -1.47917 D148 0.38968 0.00008 -0.13151 0.06697 -0.06463 0.32505 D149 -2.82111 -0.00075 -0.13239 0.02252 -0.10964 -2.93075 D150 2.67061 0.00015 -0.13349 0.07201 -0.06172 2.60889 D151 -0.54018 -0.00068 -0.13436 0.02756 -0.10673 -0.64691 D152 -1.54162 -0.00068 -0.13301 0.04946 -0.08369 -1.62531 D153 1.53077 -0.00151 -0.13388 0.00500 -0.12870 1.40207 D154 3.13506 0.00003 0.00062 0.00606 0.00674 -3.14139 D155 -0.01438 0.00004 0.00022 0.00204 0.00228 -0.01210 D156 -0.00591 0.00007 0.00235 0.00175 0.00418 -0.00173 D157 3.12784 0.00009 0.00195 -0.00226 -0.00028 3.12756 D158 -0.01051 -0.00015 -0.00395 -0.00586 -0.00986 -0.02037 D159 3.13914 -0.00016 -0.00351 -0.00172 -0.00521 3.13392 D160 3.12963 -0.00000 -0.00190 -0.00437 -0.00634 3.12329 D161 -0.00390 -0.00001 -0.00146 -0.00024 -0.00169 -0.00559 Item Value Threshold Converged? Maximum Force 0.033939 0.002500 NO RMS Force 0.005444 0.001667 NO Maximum Displacement 0.977503 0.010000 NO RMS Displacement 0.184805 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.546156 2.676832 -0.901676 2 15 0 -1.545330 0.201397 -2.242055 3 8 0 -1.594533 1.610692 -1.478158 4 8 0 0.341984 1.815330 0.078794 5 8 0 -2.949363 -0.437213 -1.876175 6 8 0 0.448700 2.968168 -2.102545 7 8 0 -0.466589 -0.595113 -1.398697 8 8 0 -2.236104 -2.257236 0.094012 9 8 0 3.802565 -0.132060 3.707012 10 8 0 3.353905 2.448123 3.233825 11 8 0 -4.039163 0.234270 2.157089 12 8 0 -4.544719 -3.244932 1.546522 13 8 0 -6.689632 0.543834 -0.619428 14 8 0 2.680927 0.075929 0.595305 15 8 0 -4.742589 -1.230273 -0.863992 16 8 0 -1.251522 3.829286 -0.322531 17 8 0 -1.345457 0.291207 -3.693440 18 8 0 -7.244880 -0.096755 1.439267 19 8 0 5.486216 0.932200 -0.122243 20 8 0 7.154270 -2.576274 -2.490512 21 7 0 4.648897 -1.164082 0.359381 22 7 0 6.300524 -0.857812 -1.264749 23 6 0 1.642785 2.239831 0.495123 24 6 0 -3.595373 -0.433259 -0.621505 25 6 0 3.684897 -0.629864 1.309751 26 6 0 2.260537 1.187094 1.389490 27 6 0 -2.744625 -1.005542 0.519144 28 6 0 4.233687 0.311825 2.432727 29 6 0 3.557295 1.652381 2.086226 30 6 0 -3.630122 -1.072979 1.782331 31 6 0 -4.916776 -1.873015 1.552513 32 6 0 -5.622997 -1.437025 0.254462 33 6 0 -6.570425 -0.243944 0.450599 34 6 0 5.478033 -0.270392 -0.329540 35 6 0 6.373507 -2.207923 -1.628282 36 6 0 4.643180 -2.508213 0.039088 37 6 0 5.454253 -3.051650 -0.891281 38 1 0 0.021148 3.271241 -2.911385 39 1 0 -0.569178 -1.551741 -1.479449 40 1 0 -2.060689 -2.799330 0.879368 41 1 0 4.430563 -0.805231 4.010831 42 1 0 3.120653 3.341437 2.936343 43 1 0 -3.252016 0.782826 2.308270 44 1 0 -5.354839 -3.778303 1.537932 45 1 0 -6.065615 0.232935 -1.293230 46 1 0 6.908833 -0.224749 -1.760257 47 1 0 1.549181 3.182296 1.050057 48 1 0 2.279319 2.394200 -0.381352 49 1 0 -3.882511 0.595331 -0.369091 50 1 0 3.238706 -1.490141 1.826649 51 1 0 1.536918 0.875886 2.158405 52 1 0 -1.917776 -0.308248 0.728163 53 1 0 5.321040 0.408750 2.398003 54 1 0 4.197507 2.156165 1.351221 55 1 0 -3.072020 -1.561664 2.596686 56 1 0 -5.601036 -1.651748 2.379811 57 1 0 -6.270170 -2.261316 -0.069799 58 1 0 3.936979 -3.103909 0.592692 59 1 0 5.432087 -4.102255 -1.114217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1468700 0.0447596 0.0441700 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5106.3496392723 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.17265416 A.U. after 13 cycles Convg = 0.9166D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017136927 RMS 0.002723089 Step number 7 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.46D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00378 0.00525 0.00658 0.00820 Eigenvalues --- 0.01051 0.01155 0.01315 0.01320 0.01335 Eigenvalues --- 0.01340 0.01344 0.01441 0.02033 0.02243 Eigenvalues --- 0.02460 0.02493 0.02512 0.02590 0.02653 Eigenvalues --- 0.02668 0.02674 0.02737 0.02810 0.02857 Eigenvalues --- 0.03007 0.03154 0.03399 0.03671 0.04032 Eigenvalues --- 0.04239 0.04667 0.04838 0.04885 0.04953 Eigenvalues --- 0.05053 0.05111 0.05204 0.05209 0.05263 Eigenvalues --- 0.05284 0.05310 0.05344 0.05415 0.05433 Eigenvalues --- 0.05474 0.05514 0.05613 0.05803 0.05852 Eigenvalues --- 0.06001 0.06063 0.06387 0.06550 0.06741 Eigenvalues --- 0.07128 0.07188 0.07860 0.08257 0.08462 Eigenvalues --- 0.09405 0.09868 0.10662 0.11281 0.11648 Eigenvalues --- 0.12994 0.13878 0.13892 0.13912 0.14804 Eigenvalues --- 0.14881 0.15332 0.15514 0.15763 0.15824 Eigenvalues --- 0.15990 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16013 0.16017 0.16067 Eigenvalues --- 0.16687 0.16762 0.17298 0.17515 0.18931 Eigenvalues --- 0.19518 0.19690 0.19882 0.21610 0.21641 Eigenvalues --- 0.21657 0.22006 0.22059 0.22076 0.22355 Eigenvalues --- 0.23350 0.24470 0.24617 0.24998 0.25002 Eigenvalues --- 0.25020 0.25044 0.25300 0.25457 0.25495 Eigenvalues --- 0.25920 0.26334 0.26935 0.26985 0.27089 Eigenvalues --- 0.27377 0.27913 0.28133 0.33613 0.33937 Eigenvalues --- 0.34034 0.34221 0.34282 0.34311 0.34411 Eigenvalues --- 0.34437 0.34443 0.34478 0.34602 0.37118 Eigenvalues --- 0.37461 0.37980 0.38020 0.38413 0.40892 Eigenvalues --- 0.41232 0.41338 0.41441 0.41507 0.41614 Eigenvalues --- 0.48499 0.49040 0.49753 0.51013 0.51198 Eigenvalues --- 0.51248 0.51353 0.51385 0.51429 0.54010 Eigenvalues --- 0.55015 0.55946 0.56861 0.61016 0.62885 Eigenvalues --- 0.63128 0.70624 0.77023 0.77170 0.80361 Eigenvalues --- 0.91516 0.92337 0.93245 0.94087 0.94804 Eigenvalues --- 0.95009 0.96330 0.97208 0.98217 1.00587 Eigenvalues --- 1.032711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.539 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.65002 -0.65002 Cosine: 0.539 > 0.500 Length: 1.852 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.11266219 RMS(Int)= 0.01406294 Iteration 2 RMS(Cart)= 0.01590225 RMS(Int)= 0.00111943 Iteration 3 RMS(Cart)= 0.00097090 RMS(Int)= 0.00060405 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00060405 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060405 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02833 0.01672 0.02482 0.02748 0.05230 3.08063 R2 2.98331 0.01246 0.02054 0.02264 0.04318 3.02650 R3 2.99788 0.01714 0.02518 0.02950 0.05468 3.05256 R4 2.77803 0.00410 0.00240 0.00320 0.00560 2.78363 R5 3.03068 0.01670 0.02510 0.02901 0.05411 3.08479 R6 2.99568 0.01443 0.02120 0.02501 0.04621 3.04189 R7 2.99351 0.01452 0.02366 0.02499 0.04865 3.04216 R8 2.77380 0.00313 0.00202 0.00225 0.00427 2.77807 R9 2.70278 0.00801 0.01866 0.02169 0.04034 2.74313 R10 2.66682 0.00483 0.01352 0.01359 0.02710 2.69392 R11 1.82129 0.00775 0.01189 0.01188 0.02377 1.84506 R12 1.82452 0.00800 0.01275 0.01272 0.02546 1.84999 R13 2.67653 0.00102 -0.00314 0.00271 -0.00043 2.67610 R14 1.83354 -0.00053 -0.00124 -0.00089 -0.00213 1.83142 R15 2.67695 0.00040 -0.00177 0.00015 -0.00162 2.67533 R16 1.83201 -0.00062 -0.00169 -0.00135 -0.00304 1.82896 R17 2.66683 0.00058 -0.00335 0.00026 -0.00308 2.66375 R18 1.83305 -0.00094 -0.00166 -0.00215 -0.00380 1.82924 R19 2.68358 0.00005 -0.00094 -0.00088 -0.00182 2.68177 R20 1.83544 -0.00042 -0.00088 -0.00057 -0.00145 1.83399 R21 2.68622 0.00057 -0.00226 0.00094 -0.00132 2.68490 R22 1.83299 -0.00060 -0.00107 -0.00112 -0.00218 1.83081 R23 2.52104 0.00992 0.01596 0.01567 0.03163 2.55267 R24 1.83222 0.00850 0.01383 0.01384 0.02767 1.85989 R25 2.68350 -0.00015 -0.00259 -0.00742 -0.01008 2.67342 R26 2.70049 0.00153 0.00328 0.00895 0.01258 2.71306 R27 2.67924 -0.00061 0.00080 -0.00197 -0.00106 2.67817 R28 2.71806 -0.00285 0.00137 -0.00591 -0.00450 2.71356 R29 2.27868 0.00130 -0.00286 -0.00055 -0.00341 2.27527 R30 2.30614 0.00080 -0.00110 -0.00145 -0.00255 2.30359 R31 2.30571 0.00075 -0.00288 -0.00259 -0.00547 2.30024 R32 2.75011 0.00511 0.00894 0.02147 0.03041 2.78052 R33 2.64613 0.00379 0.00851 0.00877 0.01729 2.66342 R34 2.61118 0.00292 0.00395 0.00443 0.00835 2.61954 R35 2.60218 0.00411 0.00728 0.00561 0.01292 2.61510 R36 2.64581 0.00754 0.01535 0.01598 0.03135 2.67716 R37 1.90510 0.00539 0.00998 0.00906 0.01904 1.92414 R38 2.85953 -0.00102 -0.00462 -0.00409 -0.00871 2.85082 R39 2.07436 -0.00004 -0.00013 -0.00098 -0.00111 2.07325 R40 2.06769 0.00005 -0.00068 -0.00079 -0.00146 2.06622 R41 2.89835 -0.00031 -0.00253 -0.00481 -0.00737 2.89098 R42 2.07367 0.00010 -0.00096 -0.00039 -0.00134 2.07233 R43 2.95730 0.00081 0.00411 0.00070 0.00450 2.96180 R44 2.07556 -0.00045 -0.00104 -0.00214 -0.00318 2.07238 R45 2.91748 -0.00086 -0.00157 0.00151 0.00000 2.91748 R46 2.08016 -0.00035 -0.00043 -0.00231 -0.00274 2.07743 R47 2.91796 -0.00104 0.00062 -0.01192 -0.01131 2.90665 R48 2.08178 0.00025 0.00022 0.00009 0.00031 2.08208 R49 2.91205 -0.00136 -0.00536 -0.00125 -0.00662 2.90543 R50 2.06399 0.00099 0.00034 0.00444 0.00478 2.06877 R51 2.07345 -0.00197 -0.00141 -0.00975 -0.01116 2.06229 R52 2.89588 -0.00134 -0.00251 -0.00393 -0.00654 2.88933 R53 2.08167 0.00017 0.00090 0.00024 0.00114 2.08282 R54 2.91151 0.00044 -0.00385 0.01009 0.00626 2.91778 R55 2.07146 0.00008 0.00071 0.00006 0.00077 2.07223 R56 2.90277 0.00390 0.01640 0.01347 0.02987 2.93264 R57 2.07305 0.00019 -0.00063 -0.00046 -0.00109 2.07196 R58 2.73852 0.00466 0.01265 0.00899 0.02162 2.76014 R59 2.54850 0.00071 -0.00053 -0.00080 -0.00137 2.54714 R60 2.03534 0.00542 0.01188 0.01076 0.02264 2.05798 R61 2.02999 0.00523 0.01160 0.01061 0.02221 2.05220 A1 1.80124 -0.00236 -0.01263 -0.01247 -0.02543 1.77581 A2 1.83395 -0.00035 -0.00623 -0.00277 -0.00951 1.82444 A3 1.92770 0.00093 0.00448 0.00325 0.00781 1.93551 A4 1.79009 -0.00193 -0.01295 -0.00775 -0.02107 1.76902 A5 2.04100 0.00141 0.01049 0.00844 0.01902 2.06001 A6 2.04333 0.00161 0.01227 0.00766 0.01994 2.06327 A7 1.78942 -0.00074 -0.00745 -0.00859 -0.01627 1.77315 A8 1.78150 -0.00334 -0.01454 -0.01685 -0.03150 1.75000 A9 2.00577 0.00029 0.00591 -0.00027 0.00581 2.01158 A10 1.85220 0.00052 -0.00482 0.00552 0.00018 1.85238 A11 1.95354 0.00046 0.00379 0.00169 0.00530 1.95884 A12 2.05382 0.00224 0.01311 0.01488 0.02792 2.08174 A13 2.39778 0.00235 0.00988 0.00532 0.01521 2.41298 A14 2.12996 -0.00116 -0.01708 -0.01665 -0.03373 2.09623 A15 2.22624 0.00005 -0.00704 -0.00956 -0.01660 2.20964 A16 1.99855 -0.00059 -0.01424 -0.01623 -0.03047 1.96808 A17 1.96201 0.00058 -0.01233 -0.00400 -0.01633 1.94568 A18 1.89200 0.00126 0.00830 0.01180 0.02010 1.91209 A19 1.87795 0.00135 0.00624 0.01232 0.01857 1.89652 A20 1.88026 0.00031 0.00411 0.00142 0.00553 1.88579 A21 1.90450 -0.00003 0.00718 0.00020 0.00738 1.91188 A22 1.88824 0.00073 0.00464 0.00602 0.01066 1.89890 A23 1.88656 0.00021 -0.02245 -0.00223 -0.02469 1.86187 A24 1.89109 0.00074 0.00868 0.01887 0.02336 1.91444 A25 2.02985 0.00014 0.00498 0.00150 0.00432 2.03417 A26 2.07058 0.00529 -0.00332 0.03870 0.03520 2.10578 A27 2.10101 -0.00521 -0.00151 -0.03209 -0.03368 2.06733 A28 2.10510 -0.00008 0.00339 -0.00716 -0.00384 2.10127 A29 2.23806 0.00200 0.00960 0.01075 0.02043 2.25849 A30 2.01124 -0.00111 -0.00481 -0.00480 -0.00965 2.00159 A31 2.03360 -0.00089 -0.00483 -0.00588 -0.01075 2.02285 A32 1.91437 -0.00084 -0.00576 -0.00787 -0.01366 1.90071 A33 1.90120 0.00015 -0.00259 -0.00393 -0.00657 1.89464 A34 1.91537 0.00024 -0.00110 -0.00123 -0.00226 1.91311 A35 1.91063 -0.00019 0.00273 -0.00107 0.00153 1.91217 A36 1.91145 0.00056 0.00322 0.00758 0.01075 1.92220 A37 1.91074 0.00008 0.00355 0.00647 0.00993 1.92067 A38 1.78930 -0.00063 -0.01165 0.00215 -0.00896 1.78034 A39 1.98913 0.00006 0.00272 0.00230 0.00565 1.99478 A40 1.90383 0.00007 -0.00266 -0.00215 -0.00502 1.89881 A41 1.94580 -0.00040 0.00959 -0.01594 -0.00760 1.93819 A42 1.93322 0.00041 0.00435 -0.00241 0.00221 1.93543 A43 1.90057 0.00046 -0.00253 0.01497 0.01238 1.91294 A44 1.89886 0.00153 0.00096 0.02918 0.03082 1.92969 A45 1.88586 -0.00222 0.00184 -0.00839 -0.01038 1.87548 A46 1.91650 0.00019 0.00547 -0.01130 -0.00485 1.91165 A47 2.04565 0.00230 0.00090 0.03197 0.03359 2.07924 A48 1.86388 -0.00304 -0.01120 -0.04915 -0.06054 1.80335 A49 1.85050 0.00116 0.00248 0.00416 0.00748 1.85798 A50 1.90983 0.00041 -0.00385 -0.00190 -0.00515 1.90468 A51 1.81116 0.00075 -0.00295 0.02397 0.01907 1.83023 A52 1.94095 -0.00101 0.00350 -0.01395 -0.01005 1.93090 A53 1.98228 -0.00065 0.00181 -0.00402 -0.00070 1.98157 A54 1.91897 0.00042 0.00166 -0.00419 -0.00298 1.91599 A55 1.89877 0.00004 -0.00025 0.00084 0.00032 1.89908 A56 1.88144 0.00021 -0.00229 0.00438 0.00206 1.88351 A57 1.99637 -0.00084 0.00800 -0.02123 -0.01301 1.98336 A58 1.92501 0.00071 0.00170 0.01670 0.01812 1.94313 A59 1.88241 0.00035 -0.00349 -0.01860 -0.02360 1.85881 A60 1.89786 -0.00037 -0.00103 0.00683 0.00632 1.90418 A61 1.87848 -0.00006 -0.00330 0.01222 0.00940 1.88788 A62 1.92861 -0.00126 -0.00728 -0.02867 -0.03551 1.89310 A63 1.91907 -0.00233 -0.01046 -0.03294 -0.04265 1.87642 A64 1.93841 0.00153 0.00992 0.00327 0.01310 1.95152 A65 1.78053 0.00260 -0.00741 0.03248 0.02101 1.80154 A66 1.96027 -0.00090 0.00464 0.00492 0.00989 1.97016 A67 1.93118 0.00030 0.00905 0.02179 0.03153 1.96271 A68 1.99970 0.00063 0.00815 0.00111 0.01045 2.01015 A69 1.95081 0.00018 -0.00142 -0.00818 -0.00850 1.94231 A70 1.94974 0.00049 0.01195 0.00891 0.02021 1.96995 A71 1.78030 -0.00101 -0.01238 0.01440 -0.00103 1.77928 A72 1.90303 -0.00002 -0.00241 -0.00885 -0.01123 1.89180 A73 1.86914 -0.00047 -0.00666 -0.00802 -0.01400 1.85514 A74 1.91863 0.00003 0.00293 0.00461 0.00777 1.92640 A75 1.85284 0.00049 -0.00973 0.01155 0.00213 1.85497 A76 1.93822 0.00030 0.00418 0.01186 0.01574 1.95397 A77 1.96233 -0.00087 0.00312 -0.02484 -0.02308 1.93925 A78 1.91092 0.00018 0.00077 -0.00174 -0.00073 1.91019 A79 1.88037 -0.00012 -0.00144 -0.00104 -0.00208 1.87828 A80 1.85953 -0.00137 -0.00032 -0.02127 -0.02112 1.83841 A81 1.97092 -0.00016 0.00906 -0.00941 -0.00008 1.97085 A82 1.94055 0.00079 0.00420 0.01005 0.01406 1.95460 A83 1.94279 0.00050 -0.00021 0.00458 0.00276 1.94555 A84 1.88131 0.00022 -0.00205 0.00958 0.00798 1.88929 A85 1.86774 0.00007 -0.01082 0.00763 -0.00276 1.86498 A86 1.99900 0.00025 0.00667 0.01719 0.02257 2.02157 A87 1.94462 -0.00011 0.00678 -0.00524 0.00220 1.94682 A88 1.81241 -0.00056 0.00829 -0.00768 0.00096 1.81337 A89 1.97679 -0.00006 -0.01544 -0.00426 -0.01928 1.95752 A90 1.88264 0.00016 -0.00443 0.00059 -0.00388 1.87877 A91 1.83122 0.00029 -0.00059 -0.00249 -0.00362 1.82760 A92 2.13598 0.00275 0.01201 0.01273 0.02350 2.15948 A93 1.99473 -0.00133 -0.00107 0.00026 -0.00206 1.99267 A94 2.14657 -0.00129 -0.01337 -0.00133 -0.01596 2.13061 A95 2.15236 0.00019 -0.00103 0.00719 0.00588 2.15824 A96 2.13145 0.00144 0.00911 -0.00397 0.00488 2.13633 A97 1.99935 -0.00163 -0.00797 -0.00350 -0.01160 1.98775 A98 2.10361 0.00097 0.00143 0.00162 0.00303 2.10664 A99 2.20128 0.00198 0.00924 0.01103 0.02024 2.22152 A100 1.97830 -0.00295 -0.01067 -0.01265 -0.02327 1.95502 A101 2.15245 0.00190 0.00218 0.01090 0.01306 2.16550 A102 2.00598 -0.00183 -0.01065 -0.01055 -0.02119 1.98479 A103 2.12475 -0.00007 0.00847 -0.00036 0.00811 2.13287 A104 2.09178 0.00077 0.00377 0.00158 0.00534 2.09712 A105 2.06799 -0.00052 -0.00483 -0.00223 -0.00705 2.06093 A106 2.12335 -0.00025 0.00103 0.00070 0.00173 2.12508 D1 -0.97659 0.00001 -0.01032 -0.03391 -0.04445 -1.02104 D2 0.89326 -0.00304 -0.03130 -0.04765 -0.07873 0.81453 D3 3.11197 -0.00072 -0.01757 -0.03805 -0.05562 3.05636 D4 2.79424 0.00024 0.00379 0.02485 0.02908 2.82332 D5 0.89134 0.00199 0.01923 0.03429 0.05315 0.94449 D6 -1.36922 0.00049 0.00640 0.02468 0.03101 -1.33821 D7 0.97804 0.00240 0.01978 0.02936 0.04895 1.02698 D8 2.85604 -0.00095 -0.00087 0.01223 0.01158 2.86762 D9 -1.16804 0.00043 0.01087 0.02232 0.03315 -1.13489 D10 2.72629 0.00030 0.00699 0.01867 0.02599 2.75228 D11 0.81025 0.00101 0.01935 0.02068 0.03975 0.85000 D12 -1.43327 0.00051 0.00984 0.01474 0.02454 -1.40873 D13 -0.73871 -0.00029 -0.00235 -0.04630 -0.04872 -0.78743 D14 1.12344 -0.00403 -0.02268 -0.06605 -0.08867 1.03477 D15 -2.89761 -0.00041 -0.00681 -0.04145 -0.04825 -2.94586 D16 2.72722 -0.00233 -0.03165 -0.06951 -0.10090 2.62632 D17 0.85937 -0.00047 -0.01640 -0.05570 -0.07207 0.78730 D18 -1.34321 -0.00320 -0.02698 -0.07379 -0.10106 -1.44427 D19 -3.10762 -0.00051 -0.00542 -0.01529 -0.02068 -3.12830 D20 1.08466 0.00014 -0.00368 -0.00687 -0.01061 1.07405 D21 -1.00697 -0.00019 -0.00577 -0.01163 -0.01736 -1.02433 D22 -3.06273 -0.00054 0.02575 -0.05037 -0.02409 -3.08682 D23 -0.95754 -0.00140 0.03129 -0.06709 -0.03618 -0.99372 D24 1.17042 -0.00071 0.02792 -0.04778 -0.02001 1.15041 D25 -2.69342 0.00167 0.10903 0.23913 0.34888 -2.34454 D26 -0.60010 0.00173 0.10806 0.20526 0.31268 -0.28742 D27 1.52006 0.00159 0.11067 0.21880 0.32939 1.84945 D28 1.49043 -0.00029 0.05521 0.05046 0.10631 1.59674 D29 -2.84055 0.00086 0.03622 0.05576 0.09124 -2.74932 D30 -0.69713 0.00068 0.04727 0.06283 0.11021 -0.58693 D31 -1.35027 -0.00139 -0.06598 -0.10274 -0.17002 -1.52028 D32 2.91883 -0.00063 -0.05453 -0.11624 -0.16961 2.74922 D33 0.82474 -0.00049 -0.05331 -0.10649 -0.15966 0.66509 D34 -1.00826 -0.00050 -0.01135 -0.02061 -0.03266 -1.04092 D35 -3.13492 0.00025 -0.01088 -0.00030 -0.01052 3.13774 D36 1.10913 -0.00005 -0.00573 -0.01190 -0.01759 1.09154 D37 2.99371 -0.00007 -0.02151 -0.01643 -0.03736 2.95635 D38 -1.15143 -0.00050 -0.01644 -0.03124 -0.04832 -1.19976 D39 0.94833 0.00005 -0.02110 -0.02075 -0.04178 0.90655 D40 -3.12330 0.00092 0.05236 0.00354 0.05539 -3.06791 D41 -0.09514 0.00207 0.02254 0.11489 0.13795 0.04281 D42 -2.54198 -0.00223 0.09078 -0.06640 0.02443 -2.51755 D43 -0.30383 0.00017 0.09382 -0.01204 0.08192 -0.22191 D44 1.70704 0.00043 0.10061 -0.01772 0.08257 1.78962 D45 2.74913 -0.00040 -0.03149 -0.04690 -0.07922 2.66991 D46 0.62786 -0.00027 -0.02998 -0.05474 -0.08659 0.54127 D47 -1.41067 -0.00026 -0.02970 -0.06255 -0.09278 -1.50345 D48 3.12914 -0.00053 -0.02243 -0.00516 -0.02797 3.10117 D49 0.99429 -0.00002 -0.02362 -0.00105 -0.02548 0.96880 D50 -1.12505 -0.00061 -0.02980 -0.00754 -0.03756 -1.16261 D51 -0.84728 0.00067 0.02700 0.07094 0.09791 -0.74936 D52 1.42505 0.00071 0.01738 0.07547 0.09292 1.51798 D53 -2.89588 0.00070 0.02379 0.06632 0.09018 -2.80570 D54 1.20071 0.00052 -0.00319 0.05063 0.04691 1.24762 D55 -0.94414 0.00053 -0.00711 0.01404 0.00730 -0.93684 D56 -3.01489 -0.00012 -0.00240 0.02562 0.02335 -2.99154 D57 -1.81945 0.00053 0.01147 0.05621 0.06717 -1.75228 D58 2.31889 0.00054 0.00754 0.01962 0.02755 2.34644 D59 0.24814 -0.00011 0.01225 0.03120 0.04360 0.29174 D60 0.07212 0.00112 0.01266 0.05071 0.06367 0.13579 D61 -3.07642 0.00033 0.02152 0.00514 0.02696 -3.04946 D62 3.09198 0.00074 -0.00231 0.04332 0.04095 3.13293 D63 -0.05656 -0.00005 0.00654 -0.00224 0.00424 -0.05232 D64 3.06975 0.00035 -0.01360 -0.00369 -0.01698 3.05277 D65 -0.07379 0.00022 -0.01574 -0.00613 -0.02154 -0.09532 D66 0.05202 -0.00000 0.00173 -0.00115 0.00047 0.05249 D67 -3.09152 -0.00014 -0.00041 -0.00359 -0.00408 -3.09560 D68 -3.11118 -0.00061 -0.00208 -0.03976 -0.04169 3.13032 D69 0.03726 0.00018 -0.01068 0.00515 -0.00550 0.03176 D70 0.00369 -0.00062 -0.00375 -0.03675 -0.04039 -0.03670 D71 -3.13105 0.00017 -0.01236 0.00816 -0.00421 -3.13526 D72 3.13128 -0.00003 0.00447 0.00135 0.00582 3.13710 D73 -0.00849 -0.00012 0.00602 -0.00339 0.00265 -0.00584 D74 0.01670 -0.00002 0.00616 -0.00171 0.00449 0.02119 D75 -3.12307 -0.00011 0.00771 -0.00645 0.00132 -3.12175 D76 1.30058 -0.00028 0.01671 -0.00745 0.00986 1.31044 D77 -2.96808 0.00053 0.01161 0.01873 0.02982 -2.93827 D78 -0.83599 0.00044 0.01378 0.01389 0.02753 -0.80847 D79 -2.89747 -0.00073 0.01170 -0.01770 -0.00540 -2.90288 D80 -0.88295 0.00008 0.00660 0.00848 0.01455 -0.86840 D81 1.24914 -0.00001 0.00877 0.00363 0.01226 1.26140 D82 -0.80245 -0.00041 0.01963 -0.00578 0.01452 -0.78792 D83 1.21207 0.00040 0.01453 0.02041 0.03448 1.24655 D84 -2.93902 0.00031 0.01670 0.01556 0.03219 -2.90683 D85 -0.87473 -0.00040 0.02184 -0.10957 -0.08777 -0.96250 D86 -3.03864 0.00029 0.01563 -0.07525 -0.05949 -3.09813 D87 1.21228 0.00037 0.02198 -0.08326 -0.06113 1.15114 D88 1.14049 -0.00143 0.01531 -0.11618 -0.10068 1.03982 D89 -1.02342 -0.00075 0.00910 -0.08186 -0.07240 -1.09582 D90 -3.05568 -0.00067 0.01546 -0.08986 -0.07404 -3.12973 D91 -3.00449 -0.00087 0.02528 -0.11942 -0.09445 -3.09894 D92 1.11478 -0.00018 0.01907 -0.08510 -0.06617 1.04861 D93 -0.91748 -0.00010 0.02542 -0.09311 -0.06782 -0.98530 D94 1.89610 -0.00137 -0.13624 0.04224 -0.09425 1.80186 D95 -0.14382 0.00048 -0.11681 0.07529 -0.04134 -0.18516 D96 -2.21194 -0.00097 -0.12533 0.02844 -0.09674 -2.30869 D97 -2.23558 0.00052 -0.13279 0.09761 -0.03547 -2.27106 D98 2.00768 0.00236 -0.11336 0.13066 0.01743 2.02511 D99 -0.06045 0.00091 -0.12187 0.08380 -0.03797 -0.09842 D100 -0.15768 -0.00110 -0.14475 0.05737 -0.08731 -0.24499 D101 -2.19760 0.00075 -0.12532 0.09042 -0.03441 -2.23201 D102 2.01746 -0.00070 -0.13383 0.04357 -0.08981 1.92765 D103 -2.80519 0.00158 -0.03930 0.10930 0.07043 -2.73476 D104 -0.69429 0.00146 -0.04486 0.10944 0.06485 -0.62944 D105 1.27850 0.00046 -0.05924 0.10378 0.04457 1.32307 D106 1.40590 0.00096 -0.03372 0.09853 0.06488 1.47078 D107 -2.76638 0.00083 -0.03929 0.09867 0.05930 -2.70709 D108 -0.79359 -0.00017 -0.05366 0.09301 0.03902 -0.75457 D109 -0.73735 0.00083 -0.03691 0.10607 0.06897 -0.66838 D110 1.37356 0.00070 -0.04247 0.10620 0.06338 1.43694 D111 -2.93684 -0.00030 -0.05685 0.10055 0.04310 -2.89373 D112 3.09745 0.00033 0.01204 0.10074 0.11288 -3.07286 D113 -1.12568 0.00042 0.00377 0.10259 0.10610 -1.01958 D114 0.96378 -0.00017 0.00448 0.08412 0.08852 1.05230 D115 -1.09296 0.00031 0.01176 0.07969 0.09145 -1.00152 D116 0.96710 0.00039 0.00349 0.08154 0.08467 1.05176 D117 3.05655 -0.00019 0.00419 0.06307 0.06709 3.12364 D118 0.95190 0.00003 0.00694 0.08440 0.09135 1.04325 D119 3.01196 0.00011 -0.00132 0.08625 0.08457 3.09653 D120 -1.18177 -0.00047 -0.00062 0.06779 0.06699 -1.11478 D121 0.59012 0.00051 0.11284 -0.06910 0.04367 0.63379 D122 -1.55439 0.00029 0.11151 -0.07507 0.03619 -1.51820 D123 2.73088 0.00092 0.12237 -0.06850 0.05417 2.78504 D124 2.63691 -0.00058 0.09577 -0.09919 -0.00405 2.63286 D125 0.49240 -0.00080 0.09443 -0.10516 -0.01153 0.48087 D126 -1.50551 -0.00017 0.10529 -0.09859 0.00644 -1.49907 D127 -1.55756 -0.00004 0.10126 -0.06542 0.03578 -1.52177 D128 2.58112 -0.00026 0.09992 -0.07139 0.02831 2.60942 D129 0.58320 0.00037 0.11079 -0.06482 0.04628 0.62948 D130 -2.86484 -0.00045 0.00632 -0.03533 -0.02914 -2.89398 D131 1.26269 0.00035 -0.00452 -0.01237 -0.01686 1.24583 D132 -0.78054 -0.00014 0.01000 -0.02994 -0.01993 -0.80047 D133 1.31982 -0.00030 0.00720 -0.03415 -0.02682 1.29300 D134 -0.83583 0.00051 -0.00364 -0.01118 -0.01454 -0.85038 D135 -2.87906 0.00001 0.01088 -0.02875 -0.01761 -2.89667 D136 -0.78729 0.00009 0.00528 -0.01594 -0.01067 -0.79797 D137 -2.94295 0.00090 -0.00556 0.00703 0.00160 -2.94135 D138 1.29701 0.00040 0.00896 -0.01055 -0.00146 1.29555 D139 -1.34631 0.00096 -0.01743 -0.02807 -0.04544 -1.39175 D140 2.68045 0.00095 -0.01894 -0.03248 -0.05120 2.62925 D141 0.66177 0.00052 -0.00630 -0.02740 -0.03381 0.62796 D142 0.74447 -0.00056 -0.01180 -0.05871 -0.07065 0.67382 D143 -1.51196 -0.00058 -0.01330 -0.06312 -0.07641 -1.58837 D144 2.75255 -0.00101 -0.00067 -0.05804 -0.05902 2.69353 D145 2.79593 0.00002 -0.02100 -0.04007 -0.06116 2.73477 D146 0.53951 0.00000 -0.02250 -0.04448 -0.06692 0.47259 D147 -1.47917 -0.00043 -0.00987 -0.03940 -0.04953 -1.52870 D148 0.32505 -0.00112 -0.04152 -0.10940 -0.15025 0.17480 D149 -2.93075 0.00034 -0.07043 0.00374 -0.06634 -2.99710 D150 2.60889 -0.00092 -0.03965 -0.09378 -0.13378 2.47511 D151 -0.64691 0.00054 -0.06856 0.01936 -0.04987 -0.69678 D152 -1.62531 -0.00057 -0.05376 -0.09685 -0.15042 -1.77573 D153 1.40207 0.00088 -0.08267 0.01630 -0.06652 1.33556 D154 -3.14139 -0.00016 0.00433 -0.00601 -0.00168 3.14012 D155 -0.01210 0.00001 0.00147 -0.00140 0.00011 -0.01199 D156 -0.00173 -0.00007 0.00268 -0.00098 0.00172 -0.00001 D157 3.12756 0.00011 -0.00018 0.00363 0.00351 3.13106 D158 -0.02037 0.00012 -0.00633 0.00289 -0.00339 -0.02377 D159 3.13392 -0.00006 -0.00335 -0.00185 -0.00519 3.12874 D160 3.12329 0.00026 -0.00407 0.00551 0.00157 3.12486 D161 -0.00559 0.00008 -0.00109 0.00077 -0.00023 -0.00582 Item Value Threshold Converged? Maximum Force 0.017137 0.002500 NO RMS Force 0.002723 0.001667 NO Maximum Displacement 0.926268 0.010000 NO RMS Displacement 0.119229 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.500069 2.600693 -1.141386 2 15 0 -1.569991 -0.000554 -2.316976 3 8 0 -1.578774 1.482343 -1.634578 4 8 0 0.353749 1.777716 -0.064969 5 8 0 -3.016105 -0.562625 -1.888073 6 8 0 0.551998 2.714982 -2.361809 7 8 0 -0.501807 -0.745578 -1.370660 8 8 0 -2.494448 -2.440412 0.165491 9 8 0 3.694177 0.119426 3.718474 10 8 0 3.248503 2.635727 3.183461 11 8 0 -3.922999 0.393566 2.058719 12 8 0 -4.616784 -3.084216 1.779967 13 8 0 -6.639134 0.711893 -0.510364 14 8 0 2.690320 0.106806 0.652380 15 8 0 -4.822951 -1.190074 -0.782226 16 8 0 -1.182265 3.826752 -0.692818 17 8 0 -1.375672 -0.019342 -3.774046 18 8 0 -7.301271 0.009776 1.526583 19 8 0 5.664648 0.949929 -0.143167 20 8 0 7.196340 -2.770799 -2.313134 21 7 0 4.732405 -1.085576 0.460623 22 7 0 6.383709 -0.944712 -1.193050 23 6 0 1.663268 2.252976 0.342988 24 6 0 -3.611836 -0.478068 -0.595717 25 6 0 3.740791 -0.502519 1.378084 26 6 0 2.245154 1.284395 1.342537 27 6 0 -2.775846 -1.099775 0.524555 28 6 0 4.216548 0.521087 2.465450 29 6 0 3.501677 1.820932 2.061424 30 6 0 -3.604975 -0.967524 1.813314 31 6 0 -4.939217 -1.703576 1.687715 32 6 0 -5.662774 -1.341598 0.372635 33 6 0 -6.618990 -0.131470 0.544641 34 6 0 5.588024 -0.257364 -0.293336 35 6 0 6.428321 -2.331949 -1.476945 36 6 0 4.692175 -2.451169 0.225928 37 6 0 5.478509 -3.087850 -0.664645 38 1 0 0.128704 2.974842 -3.202391 39 1 0 -0.686775 -1.704825 -1.307273 40 1 0 -2.651154 -3.019759 0.926438 41 1 0 4.339293 -0.456836 4.152609 42 1 0 3.141335 3.546788 2.874440 43 1 0 -3.104416 0.906786 2.150399 44 1 0 -5.437159 -3.590728 1.875073 45 1 0 -6.043473 0.325731 -1.192081 46 1 0 7.010994 -0.358343 -1.740261 47 1 0 1.546790 3.238289 0.811239 48 1 0 2.315202 2.328328 -0.531552 49 1 0 -3.809221 0.575900 -0.365957 50 1 0 3.354549 -1.374226 1.919928 51 1 0 1.487521 1.028218 2.096782 52 1 0 -1.850084 -0.515722 0.650208 53 1 0 5.304968 0.634574 2.495964 54 1 0 4.141419 2.304902 1.321507 55 1 0 -3.052432 -1.419468 2.653100 56 1 0 -5.589545 -1.378058 2.508445 57 1 0 -6.319195 -2.180468 0.112682 58 1 0 3.962158 -2.979464 0.837470 59 1 0 5.423458 -4.162653 -0.809961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1446042 0.0440232 0.0436794 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5072.9408120613 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.17734809 A.U. after 13 cycles Convg = 0.4073D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010578774 RMS 0.001896501 Step number 8 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.92D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00370 0.00612 0.00657 0.00674 Eigenvalues --- 0.00900 0.01137 0.01315 0.01320 0.01335 Eigenvalues --- 0.01343 0.01348 0.01454 0.02043 0.02229 Eigenvalues --- 0.02456 0.02508 0.02535 0.02595 0.02661 Eigenvalues --- 0.02668 0.02705 0.02738 0.02811 0.02858 Eigenvalues --- 0.03072 0.03221 0.03433 0.03563 0.04013 Eigenvalues --- 0.04270 0.04640 0.04858 0.04873 0.04910 Eigenvalues --- 0.05017 0.05120 0.05207 0.05237 0.05278 Eigenvalues --- 0.05337 0.05361 0.05410 0.05426 0.05463 Eigenvalues --- 0.05495 0.05558 0.05635 0.05802 0.05921 Eigenvalues --- 0.06104 0.06189 0.06299 0.06719 0.06839 Eigenvalues --- 0.07043 0.07468 0.07865 0.08238 0.08650 Eigenvalues --- 0.09436 0.09882 0.10496 0.11189 0.11616 Eigenvalues --- 0.13176 0.13654 0.13742 0.13820 0.14806 Eigenvalues --- 0.14951 0.15420 0.15801 0.15859 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16013 0.16016 0.16028 0.16091 0.16214 Eigenvalues --- 0.16492 0.16997 0.17668 0.17798 0.18831 Eigenvalues --- 0.19609 0.19839 0.20203 0.21471 0.21516 Eigenvalues --- 0.21704 0.21943 0.22070 0.22186 0.22401 Eigenvalues --- 0.23723 0.24492 0.24578 0.24999 0.25001 Eigenvalues --- 0.25027 0.25040 0.25410 0.25511 0.25711 Eigenvalues --- 0.26012 0.26745 0.26977 0.27133 0.27385 Eigenvalues --- 0.27900 0.28133 0.29341 0.33612 0.33936 Eigenvalues --- 0.34032 0.34281 0.34310 0.34401 0.34436 Eigenvalues --- 0.34442 0.34454 0.34512 0.34694 0.37153 Eigenvalues --- 0.37520 0.38033 0.38089 0.38698 0.41142 Eigenvalues --- 0.41311 0.41401 0.41439 0.41592 0.42230 Eigenvalues --- 0.48499 0.49157 0.49772 0.51019 0.51203 Eigenvalues --- 0.51248 0.51353 0.51384 0.51439 0.54449 Eigenvalues --- 0.55006 0.56103 0.56820 0.61026 0.62940 Eigenvalues --- 0.63334 0.70988 0.77020 0.77189 0.80415 Eigenvalues --- 0.91564 0.92338 0.93386 0.94091 0.94807 Eigenvalues --- 0.95009 0.96224 0.97288 0.98219 1.00583 Eigenvalues --- 1.036331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.911 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72425 0.27575 Cosine: 0.911 > 0.500 Length: 1.098 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.11185146 RMS(Int)= 0.00540103 Iteration 2 RMS(Cart)= 0.01069888 RMS(Int)= 0.00017853 Iteration 3 RMS(Cart)= 0.00011965 RMS(Int)= 0.00013938 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08063 -0.00373 -0.01442 0.02662 0.01220 3.09283 R2 3.02650 -0.00233 -0.01191 0.02227 0.01036 3.03686 R3 3.05256 -0.00161 -0.01508 0.02953 0.01446 3.06702 R4 2.78363 -0.00162 -0.00154 0.00256 0.00101 2.78464 R5 3.08479 -0.00179 -0.01492 0.02912 0.01420 3.09899 R6 3.04189 -0.00587 -0.01274 0.02168 0.00894 3.05083 R7 3.04216 -0.00082 -0.01342 0.02628 0.01287 3.05503 R8 2.77807 -0.00209 -0.00118 0.00136 0.00018 2.77825 R9 2.74313 -0.00177 -0.01112 0.02056 0.00944 2.75256 R10 2.69392 -0.00192 -0.00747 0.01251 0.00504 2.69896 R11 1.84506 -0.00345 -0.00656 0.01049 0.00393 1.84899 R12 1.84999 -0.00213 -0.00702 0.01256 0.00554 1.85553 R13 2.67610 -0.00062 0.00012 0.00017 0.00029 2.67639 R14 1.83142 0.00098 0.00059 0.00017 0.00075 1.83217 R15 2.67533 0.00380 0.00045 0.00630 0.00674 2.68207 R16 1.82896 0.00046 0.00084 -0.00105 -0.00021 1.82875 R17 2.66375 -0.00106 0.00085 -0.00252 -0.00167 2.66208 R18 1.82924 0.00083 0.00105 -0.00116 -0.00011 1.82913 R19 2.68177 -0.00001 0.00050 -0.00068 -0.00018 2.68158 R20 1.83399 0.00025 0.00040 -0.00065 -0.00025 1.83374 R21 2.68490 0.00381 0.00036 0.00714 0.00750 2.69240 R22 1.83081 0.00044 0.00060 -0.00081 -0.00021 1.83060 R23 2.55267 -0.00625 -0.00872 0.01275 0.00403 2.55670 R24 1.85989 -0.00409 -0.00763 0.01192 0.00429 1.86418 R25 2.67342 -0.00071 0.00278 -0.00428 -0.00142 2.67200 R26 2.71306 -0.00287 -0.00347 0.00174 -0.00162 2.71144 R27 2.67817 0.00007 0.00029 0.00044 0.00071 2.67888 R28 2.71356 -0.00148 0.00124 -0.01248 -0.01104 2.70252 R29 2.27527 0.00142 0.00094 -0.00008 0.00086 2.27613 R30 2.30359 0.00226 0.00070 0.00052 0.00122 2.30481 R31 2.30024 0.00005 0.00151 -0.00240 -0.00089 2.29935 R32 2.78052 -0.00597 -0.00839 0.00814 -0.00024 2.78028 R33 2.66342 -0.00608 -0.00477 0.00192 -0.00285 2.66057 R34 2.61954 -0.00055 -0.00230 0.00462 0.00232 2.62185 R35 2.61510 -0.00248 -0.00356 0.00471 0.00114 2.61624 R36 2.67716 -0.00195 -0.00865 0.01567 0.00702 2.68418 R37 1.92414 -0.00323 -0.00525 0.00728 0.00203 1.92617 R38 2.85082 0.00141 0.00240 -0.00143 0.00097 2.85179 R39 2.07325 -0.00006 0.00031 -0.00081 -0.00050 2.07275 R40 2.06622 -0.00003 0.00040 -0.00069 -0.00028 2.06594 R41 2.89098 0.00071 0.00203 0.00444 0.00616 2.89714 R42 2.07233 -0.00057 0.00037 -0.00156 -0.00119 2.07115 R43 2.96180 -0.00491 -0.00124 -0.00787 -0.00920 2.95260 R44 2.07238 -0.00011 0.00088 -0.00216 -0.00129 2.07109 R45 2.91748 0.00041 -0.00000 -0.00226 -0.00218 2.91530 R46 2.07743 -0.00020 0.00075 -0.00210 -0.00134 2.07608 R47 2.90665 0.00405 0.00312 0.00876 0.01169 2.91833 R48 2.08208 -0.00156 -0.00008 -0.00288 -0.00296 2.07912 R49 2.90543 0.00162 0.00183 -0.00195 -0.00028 2.90515 R50 2.06877 -0.00094 -0.00132 0.00153 0.00021 2.06898 R51 2.06229 0.00389 0.00308 0.00068 0.00376 2.06605 R52 2.88933 0.00220 0.00180 -0.00358 -0.00174 2.88759 R53 2.08282 -0.00084 -0.00031 -0.00111 -0.00143 2.08139 R54 2.91778 0.00138 -0.00173 -0.00011 -0.00152 2.91626 R55 2.07223 -0.00070 -0.00021 -0.00119 -0.00140 2.07084 R56 2.93264 -0.00259 -0.00824 0.01071 0.00247 2.93511 R57 2.07196 0.00049 0.00030 0.00072 0.00102 2.07298 R58 2.76014 -0.00215 -0.00596 0.00943 0.00347 2.76361 R59 2.54714 -0.00018 0.00038 -0.00059 -0.00020 2.54694 R60 2.05798 -0.00310 -0.00624 0.00878 0.00254 2.06052 R61 2.05220 -0.00292 -0.00612 0.00876 0.00264 2.05484 A1 1.77581 0.00123 0.00701 -0.01027 -0.00321 1.77261 A2 1.82444 0.00026 0.00262 -0.00381 -0.00110 1.82334 A3 1.93551 0.00012 -0.00215 0.00563 0.00347 1.93897 A4 1.76902 0.00114 0.00581 -0.00850 -0.00263 1.76640 A5 2.06001 -0.00093 -0.00524 0.00743 0.00218 2.06219 A6 2.06327 -0.00135 -0.00550 0.00571 0.00021 2.06348 A7 1.77315 0.00129 0.00449 -0.00276 0.00177 1.77492 A8 1.75000 0.00438 0.00869 -0.00412 0.00459 1.75459 A9 2.01158 -0.00099 -0.00160 0.00154 -0.00011 2.01148 A10 1.85238 -0.00350 -0.00005 -0.01140 -0.01134 1.84104 A11 1.95884 0.00156 -0.00146 0.00676 0.00533 1.96417 A12 2.08174 -0.00224 -0.00770 0.00695 -0.00073 2.08102 A13 2.41298 -0.00445 -0.00419 -0.00408 -0.00827 2.40471 A14 2.09623 -0.00063 0.00930 -0.01903 -0.00973 2.08650 A15 2.20964 -0.00156 0.00458 -0.01275 -0.00817 2.20146 A16 1.96808 0.00004 0.00840 -0.01563 -0.00722 1.96086 A17 1.94568 0.00050 0.00450 -0.00460 -0.00009 1.94558 A18 1.91209 -0.00072 -0.00554 0.00833 0.00279 1.91488 A19 1.89652 -0.00022 -0.00512 0.01055 0.00543 1.90195 A20 1.88579 -0.00044 -0.00152 0.00106 -0.00046 1.88533 A21 1.91188 -0.00101 -0.00203 -0.00181 -0.00385 1.90803 A22 1.89890 0.00119 -0.00294 0.01172 0.00878 1.90768 A23 1.86187 0.00095 0.00681 -0.00595 0.00086 1.86273 A24 1.91444 -0.00145 -0.00644 0.01303 0.00690 1.92134 A25 2.03417 0.00058 -0.00119 0.01863 0.01721 2.05138 A26 2.10578 -0.01058 -0.00971 -0.00421 -0.01387 2.09190 A27 2.06733 0.00830 0.00929 -0.00008 0.00921 2.07655 A28 2.10127 0.00227 0.00106 0.00322 0.00428 2.10555 A29 2.25849 -0.00189 -0.00563 0.00612 0.00046 2.25895 A30 2.00159 0.00076 0.00266 -0.00390 -0.00123 2.00037 A31 2.02285 0.00114 0.00297 -0.00213 0.00084 2.02369 A32 1.90071 0.00033 0.00377 -0.00678 -0.00301 1.89770 A33 1.89464 0.00023 0.00181 -0.00150 0.00032 1.89496 A34 1.91311 -0.00058 0.00062 -0.00475 -0.00413 1.90898 A35 1.91217 -0.00021 -0.00042 -0.00042 -0.00082 1.91135 A36 1.92220 0.00026 -0.00296 0.00788 0.00492 1.92712 A37 1.92067 -0.00003 -0.00274 0.00530 0.00258 1.92325 A38 1.78034 -0.00018 0.00247 -0.02590 -0.02308 1.75726 A39 1.99478 -0.00186 -0.00156 -0.01658 -0.01783 1.97695 A40 1.89881 0.00206 0.00139 0.00819 0.00956 1.90837 A41 1.93819 0.00051 0.00210 0.01346 0.01444 1.95263 A42 1.93543 0.00006 -0.00061 0.01183 0.01136 1.94678 A43 1.91294 -0.00050 -0.00341 0.00773 0.00434 1.91728 A44 1.92969 -0.00194 -0.00850 -0.00880 -0.01767 1.91202 A45 1.87548 0.00361 0.00286 -0.00451 -0.00198 1.87350 A46 1.91165 -0.00001 0.00134 0.01260 0.01393 1.92558 A47 2.07924 -0.00629 -0.00926 -0.01580 -0.02521 2.05403 A48 1.80335 0.00551 0.01669 0.00500 0.02186 1.82520 A49 1.85798 -0.00053 -0.00206 0.01567 0.01361 1.87159 A50 1.90468 0.00011 0.00142 -0.00118 0.00025 1.90493 A51 1.83023 -0.00098 -0.00526 0.00337 -0.00173 1.82850 A52 1.93090 0.00069 0.00277 -0.00660 -0.00389 1.92701 A53 1.98157 -0.00060 0.00019 -0.00413 -0.00411 1.97746 A54 1.91599 -0.00012 0.00082 0.00236 0.00323 1.91922 A55 1.89908 0.00091 -0.00009 0.00588 0.00585 1.90493 A56 1.88351 -0.00059 -0.00057 0.00511 0.00389 1.88740 A57 1.98336 0.00277 0.00359 0.01256 0.01588 1.99924 A58 1.94313 -0.00277 -0.00500 -0.02470 -0.02980 1.91333 A59 1.85881 -0.00025 0.00651 0.02940 0.03488 1.89370 A60 1.90418 0.00063 -0.00174 -0.00966 -0.01097 1.89321 A61 1.88788 0.00028 -0.00259 -0.01101 -0.01328 1.87460 A62 1.89310 0.00064 0.00979 -0.00907 0.00081 1.89391 A63 1.87642 0.00348 0.01176 -0.00405 0.00771 1.88413 A64 1.95152 -0.00105 -0.00361 0.01046 0.00670 1.95821 A65 1.80154 -0.00303 -0.00579 0.00385 -0.00186 1.79968 A66 1.97016 0.00096 -0.00273 -0.00598 -0.00851 1.96165 A67 1.96271 -0.00092 -0.00869 0.00378 -0.00482 1.95789 A68 2.01015 -0.00106 -0.00288 -0.00420 -0.00712 2.00303 A69 1.94231 0.00022 0.00234 0.00107 0.00346 1.94577 A70 1.96995 -0.00077 -0.00557 0.00100 -0.00458 1.96536 A71 1.77928 0.00079 0.00028 -0.00263 -0.00235 1.77693 A72 1.89180 0.00011 0.00310 0.00042 0.00357 1.89537 A73 1.85514 0.00103 0.00386 0.00470 0.00851 1.86365 A74 1.92640 0.00105 -0.00214 0.01064 0.00861 1.93501 A75 1.85497 -0.00026 -0.00059 0.00097 0.00018 1.85515 A76 1.95397 -0.00115 -0.00434 -0.00313 -0.00752 1.94644 A77 1.93925 -0.00058 0.00636 0.00512 0.01113 1.95038 A78 1.91019 0.00041 0.00020 -0.00581 -0.00547 1.90472 A79 1.87828 0.00047 0.00057 -0.00792 -0.00704 1.87124 A80 1.83841 0.00121 0.00582 -0.00933 -0.00342 1.83499 A81 1.97085 -0.00047 0.00002 -0.00121 -0.00107 1.96978 A82 1.95460 -0.00107 -0.00388 0.00065 -0.00326 1.95134 A83 1.94555 -0.00041 -0.00076 -0.00048 -0.00146 1.94409 A84 1.88929 -0.00007 -0.00220 0.00690 0.00471 1.89400 A85 1.86498 0.00076 0.00076 0.00378 0.00455 1.86953 A86 2.02157 0.00079 -0.00622 0.00931 0.00318 2.02475 A87 1.94682 -0.00143 -0.00061 -0.00898 -0.00961 1.93721 A88 1.81337 -0.00009 -0.00027 -0.00484 -0.00511 1.80825 A89 1.95752 0.00039 0.00532 -0.00469 0.00051 1.95803 A90 1.87877 -0.00067 0.00107 -0.00243 -0.00130 1.87747 A91 1.82760 0.00104 0.00100 0.01255 0.01359 1.84119 A92 2.15948 -0.00216 -0.00648 0.00682 0.00062 2.16009 A93 1.99267 0.00005 0.00057 -0.00483 -0.00398 1.98869 A94 2.13061 0.00206 0.00440 -0.00152 0.00317 2.13378 A95 2.15824 -0.00484 -0.00162 -0.00995 -0.01150 2.14675 A96 2.13633 0.00406 -0.00135 0.01476 0.01349 2.14982 A97 1.98775 0.00082 0.00320 -0.00518 -0.00196 1.98579 A98 2.10664 -0.00081 -0.00084 -0.00035 -0.00118 2.10546 A99 2.22152 -0.00112 -0.00558 0.00808 0.00251 2.22403 A100 1.95502 0.00193 0.00642 -0.00774 -0.00133 1.95369 A101 2.16550 -0.00228 -0.00360 0.00212 -0.00148 2.16403 A102 1.98479 0.00279 0.00584 -0.00162 0.00422 1.98902 A103 2.13287 -0.00051 -0.00224 -0.00051 -0.00275 2.13012 A104 2.09712 -0.00084 -0.00147 0.00170 0.00023 2.09736 A105 2.06093 0.00094 0.00195 -0.00068 0.00126 2.06220 A106 2.12508 -0.00010 -0.00048 -0.00102 -0.00149 2.12359 D1 -1.02104 -0.00170 0.01226 -0.04355 -0.03125 -1.05229 D2 0.81453 0.00000 0.02171 -0.05708 -0.03541 0.77912 D3 3.05636 -0.00142 0.01534 -0.04905 -0.03372 3.02264 D4 2.82332 0.00094 -0.00802 0.03047 0.02237 2.84569 D5 0.94449 0.00000 -0.01466 0.03974 0.02515 0.96964 D6 -1.33821 0.00149 -0.00855 0.03413 0.02560 -1.31261 D7 1.02698 -0.00008 -0.01350 0.03523 0.02176 1.04874 D8 2.86762 0.00168 -0.00319 0.02041 0.01718 2.88480 D9 -1.13489 0.00045 -0.00914 0.02708 0.01795 -1.11694 D10 2.75228 -0.00070 -0.00717 0.02034 0.01311 2.76539 D11 0.85000 0.00143 -0.01096 0.03423 0.02332 0.87332 D12 -1.40873 0.00156 -0.00677 0.02757 0.02081 -1.38792 D13 -0.78743 0.00002 0.01344 -0.02006 -0.00661 -0.79404 D14 1.03477 0.00419 0.02445 -0.02874 -0.00429 1.03048 D15 -2.94586 -0.00042 0.01330 -0.02368 -0.01039 -2.95625 D16 2.62632 -0.00053 0.02782 -0.07197 -0.04421 2.58212 D17 0.78730 -0.00251 0.01987 -0.06452 -0.04464 0.74266 D18 -1.44427 0.00038 0.02787 -0.06889 -0.04097 -1.48524 D19 -3.12830 -0.00020 0.00570 -0.01778 -0.01208 -3.14039 D20 1.07405 -0.00028 0.00293 -0.01249 -0.00955 1.06450 D21 -1.02433 -0.00003 0.00479 -0.01520 -0.01042 -1.03475 D22 -3.08682 0.00396 0.00664 0.07639 0.08318 -3.00364 D23 -0.99372 0.00352 0.00998 0.06762 0.07746 -0.91626 D24 1.15041 0.00313 0.00552 0.07232 0.07783 1.22823 D25 -2.34454 0.00166 -0.09620 0.30385 0.20806 -2.13648 D26 -0.28742 0.00261 -0.08622 0.35132 0.26477 -0.02265 D27 1.84945 0.00290 -0.09083 0.32717 0.23624 2.08570 D28 1.59674 0.00101 -0.02932 0.06442 0.03534 1.63208 D29 -2.74932 -0.00052 -0.02516 0.06269 0.03729 -2.71203 D30 -0.58693 0.00005 -0.03039 0.07142 0.04103 -0.54590 D31 -1.52028 0.00022 0.04688 -0.12161 -0.07471 -1.59500 D32 2.74922 -0.00024 0.04677 -0.11624 -0.06948 2.67974 D33 0.66509 -0.00120 0.04403 -0.12371 -0.07969 0.58540 D34 -1.04092 -0.00040 0.00901 -0.01412 -0.00525 -1.04617 D35 3.13774 -0.00012 0.00290 -0.02681 -0.02371 3.11403 D36 1.09154 0.00008 0.00485 -0.01618 -0.01139 1.08016 D37 2.95635 0.00005 0.01030 -0.01839 -0.00800 2.94835 D38 -1.19976 0.00008 0.01333 -0.02594 -0.01268 -1.21244 D39 0.90655 -0.00004 0.01152 -0.02141 -0.00991 0.89664 D40 -3.06791 0.00114 -0.01527 0.04518 0.03013 -3.03778 D41 0.04281 -0.00071 -0.03804 0.06216 0.02390 0.06670 D42 -2.51755 0.00623 -0.00674 0.09517 0.08847 -2.42908 D43 -0.22191 -0.00063 -0.02259 0.06439 0.04191 -0.18000 D44 1.78962 0.00069 -0.02277 0.08692 0.06425 1.85387 D45 2.66991 -0.00043 0.02185 -0.05331 -0.03133 2.63858 D46 0.54127 0.00079 0.02388 -0.04974 -0.02561 0.51566 D47 -1.50345 -0.00007 0.02558 -0.05530 -0.02961 -1.53306 D48 3.10117 -0.00211 0.00771 -0.08912 -0.08153 3.01963 D49 0.96880 -0.00006 0.00703 -0.06097 -0.05399 0.91482 D50 -1.16261 0.00019 0.01036 -0.08836 -0.07808 -1.24068 D51 -0.74936 -0.00003 -0.02700 0.01542 -0.01138 -0.76075 D52 1.51798 -0.00011 -0.02562 0.00860 -0.01694 1.50104 D53 -2.80570 0.00043 -0.02487 0.01672 -0.00801 -2.81371 D54 1.24762 -0.00087 -0.01294 0.03374 0.02090 1.26853 D55 -0.93684 0.00117 -0.00201 0.06196 0.05987 -0.87697 D56 -2.99154 0.00122 -0.00644 0.04707 0.04065 -2.95090 D57 -1.75228 -0.00100 -0.01852 0.04194 0.02350 -1.72878 D58 2.34644 0.00104 -0.00760 0.07016 0.06246 2.40890 D59 0.29174 0.00108 -0.01202 0.05527 0.04324 0.33498 D60 0.13579 -0.00131 -0.01756 0.02441 0.00677 0.14256 D61 -3.04946 -0.00039 -0.00743 0.01541 0.00787 -3.04159 D62 3.13293 -0.00071 -0.01129 0.01576 0.00450 3.13743 D63 -0.05232 0.00021 -0.00117 0.00677 0.00560 -0.04671 D64 3.05277 -0.00095 0.00468 -0.01174 -0.00717 3.04560 D65 -0.09532 -0.00077 0.00594 -0.01322 -0.00740 -0.10272 D66 0.05249 0.00000 -0.00013 -0.00294 -0.00304 0.04945 D67 -3.09560 0.00018 0.00113 -0.00442 -0.00326 -3.09887 D68 3.13032 0.00025 0.01150 -0.01663 -0.00516 3.12515 D69 0.03176 -0.00041 0.00152 -0.00707 -0.00556 0.02620 D70 -0.03670 0.00051 0.01114 -0.01189 -0.00077 -0.03747 D71 -3.13526 -0.00014 0.00116 -0.00234 -0.00117 -3.13643 D72 3.13710 0.00019 -0.00161 0.00524 0.00364 3.14074 D73 -0.00584 0.00020 -0.00073 0.00290 0.00218 -0.00367 D74 0.02119 -0.00007 -0.00124 0.00047 -0.00077 0.02042 D75 -3.12175 -0.00006 -0.00036 -0.00187 -0.00224 -3.12399 D76 1.31044 0.00042 -0.00272 -0.03171 -0.03449 1.27595 D77 -2.93827 -0.00110 -0.00822 -0.03079 -0.03896 -2.97723 D78 -0.80847 -0.00043 -0.00759 -0.02431 -0.03188 -0.84034 D79 -2.90288 0.00077 0.00149 -0.03779 -0.03636 -2.93924 D80 -0.86840 -0.00074 -0.00401 -0.03686 -0.04083 -0.90923 D81 1.26140 -0.00007 -0.00338 -0.03038 -0.03374 1.22766 D82 -0.78792 0.00077 -0.00401 -0.02646 -0.03054 -0.81846 D83 1.24655 -0.00075 -0.00951 -0.02554 -0.03500 1.21155 D84 -2.90683 -0.00008 -0.00888 -0.01906 -0.02792 -2.93475 D85 -0.96250 0.00448 0.02420 0.13828 0.16256 -0.79994 D86 -3.09813 0.00166 0.01640 0.10373 0.12012 -2.97802 D87 1.15114 0.00114 0.01686 0.10578 0.12275 1.27389 D88 1.03982 0.00341 0.02776 0.10409 0.13184 1.17165 D89 -1.09582 0.00059 0.01996 0.06955 0.08939 -1.00643 D90 -3.12973 0.00007 0.02042 0.07160 0.09202 -3.03770 D91 -3.09894 0.00349 0.02604 0.13343 0.15945 -2.93949 D92 1.04861 0.00067 0.01825 0.09889 0.11700 1.16561 D93 -0.98530 0.00015 0.01870 0.10094 0.11963 -0.86566 D94 1.80186 0.00255 0.02599 -0.05937 -0.03341 1.76845 D95 -0.18516 -0.00021 0.01140 -0.05294 -0.04157 -0.22673 D96 -2.30869 0.00233 0.02668 -0.05677 -0.03010 -2.33879 D97 -2.27106 -0.00189 0.00978 -0.08863 -0.07876 -2.34981 D98 2.02511 -0.00465 -0.00481 -0.08220 -0.08692 1.93819 D99 -0.09842 -0.00211 0.01047 -0.08603 -0.07545 -0.17386 D100 -0.24499 0.00105 0.02408 -0.07968 -0.05564 -0.30063 D101 -2.23201 -0.00171 0.00949 -0.07325 -0.06380 -2.29581 D102 1.92765 0.00083 0.02477 -0.07708 -0.05233 1.87532 D103 -2.73476 -0.00196 -0.01942 0.01973 0.00033 -2.73443 D104 -0.62944 -0.00172 -0.01788 0.01707 -0.00072 -0.63016 D105 1.32307 -0.00018 -0.01229 0.02129 0.00902 1.33210 D106 1.47078 -0.00113 -0.01789 0.02124 0.00336 1.47414 D107 -2.70709 -0.00089 -0.01635 0.01858 0.00231 -2.70477 D108 -0.75457 0.00065 -0.01076 0.02280 0.01205 -0.74252 D109 -0.66838 -0.00124 -0.01902 0.01670 -0.00228 -0.67066 D110 1.43694 -0.00099 -0.01748 0.01405 -0.00333 1.43361 D111 -2.89373 0.00054 -0.01189 0.01827 0.00642 -2.88732 D112 -3.07286 -0.00139 -0.03113 -0.08240 -0.11368 3.09665 D113 -1.01958 -0.00141 -0.02926 -0.07132 -0.10085 -1.12042 D114 1.05230 -0.00093 -0.02441 -0.08164 -0.10622 0.94608 D115 -1.00152 -0.00069 -0.02522 -0.04942 -0.07466 -1.07618 D116 1.05176 -0.00071 -0.02335 -0.03834 -0.06183 0.98994 D117 3.12364 -0.00023 -0.01850 -0.04866 -0.06721 3.05644 D118 1.04325 0.00006 -0.02519 -0.05089 -0.07619 0.96706 D119 3.09653 0.00004 -0.02332 -0.03981 -0.06335 3.03318 D120 -1.11478 0.00053 -0.01847 -0.05013 -0.06873 -1.18351 D121 0.63379 -0.00065 -0.01204 0.02672 0.01470 0.64849 D122 -1.51820 0.00003 -0.00998 0.03276 0.02283 -1.49537 D123 2.78504 -0.00078 -0.01494 0.03170 0.01680 2.80185 D124 2.63286 0.00009 0.00112 0.01665 0.01788 2.65074 D125 0.48087 0.00077 0.00318 0.02269 0.02600 0.50688 D126 -1.49907 -0.00004 -0.00178 0.02163 0.01998 -1.47909 D127 -1.52177 -0.00116 -0.00987 0.01390 0.00394 -1.51783 D128 2.60942 -0.00049 -0.00781 0.01994 0.01207 2.62149 D129 0.62948 -0.00130 -0.01276 0.01888 0.00604 0.63552 D130 -2.89398 0.00129 0.00803 0.01787 0.02585 -2.86813 D131 1.24583 0.00132 0.00465 0.02565 0.03018 1.27601 D132 -0.80047 0.00066 0.00549 0.01711 0.02258 -0.77789 D133 1.29300 0.00051 0.00739 0.00154 0.00891 1.30192 D134 -0.85038 0.00053 0.00401 0.00931 0.01324 -0.83714 D135 -2.89667 -0.00012 0.00485 0.00077 0.00563 -2.89103 D136 -0.79797 0.00006 0.00294 0.01059 0.01353 -0.78443 D137 -2.94135 0.00008 -0.00044 0.01837 0.01786 -2.92349 D138 1.29555 -0.00057 0.00040 0.00982 0.01025 1.30580 D139 -1.39175 -0.00076 0.01253 0.02188 0.03440 -1.35735 D140 2.62925 0.00020 0.01412 0.03075 0.04487 2.67411 D141 0.62796 -0.00088 0.00932 0.01958 0.02894 0.65690 D142 0.67382 0.00019 0.01948 0.00879 0.02832 0.70214 D143 -1.58837 0.00115 0.02107 0.01766 0.03879 -1.54958 D144 2.69353 0.00008 0.01628 0.00649 0.02286 2.71639 D145 2.73477 0.00035 0.01686 0.01916 0.03599 2.77077 D146 0.47259 0.00131 0.01845 0.02803 0.04646 0.51905 D147 -1.52870 0.00023 0.01366 0.01686 0.03053 -1.49817 D148 0.17480 0.00110 0.04143 -0.05161 -0.01030 0.16450 D149 -2.99710 -0.00081 0.01829 -0.03478 -0.01647 -3.01356 D150 2.47511 0.00126 0.03689 -0.05081 -0.01398 2.46113 D151 -0.69678 -0.00064 0.01375 -0.03399 -0.02015 -0.71694 D152 -1.77573 0.00128 0.04148 -0.04868 -0.00723 -1.78296 D153 1.33556 -0.00062 0.01834 -0.03185 -0.01340 1.32216 D154 3.14012 0.00017 0.00046 -0.00094 -0.00046 3.13965 D155 -0.01199 -0.00004 -0.00003 -0.00006 -0.00009 -0.01208 D156 -0.00001 0.00016 -0.00047 0.00160 0.00113 0.00112 D157 3.13106 -0.00006 -0.00097 0.00248 0.00150 3.13256 D158 -0.02377 -0.00017 0.00094 -0.00141 -0.00050 -0.02427 D159 3.12874 0.00004 0.00143 -0.00233 -0.00090 3.12783 D160 3.12486 -0.00038 -0.00043 0.00020 -0.00029 3.12457 D161 -0.00582 -0.00016 0.00006 -0.00072 -0.00069 -0.00651 Item Value Threshold Converged? Maximum Force 0.010579 0.002500 NO RMS Force 0.001897 0.001667 NO Maximum Displacement 0.620859 0.010000 NO RMS Displacement 0.115880 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.412134 2.870097 -0.209151 2 15 0 -1.598500 0.855576 -2.178297 3 8 0 -1.548344 2.020492 -1.025137 4 8 0 0.395059 1.696490 0.534928 5 8 0 -3.068584 0.229560 -1.947361 6 8 0 0.656154 3.315412 -1.346942 7 8 0 -0.567576 -0.222229 -1.554522 8 8 0 -2.264692 -2.064826 -0.680604 9 8 0 3.632395 -1.227386 3.556697 10 8 0 3.338603 1.370779 3.851887 11 8 0 -3.976900 -0.438824 2.185620 12 8 0 -4.431605 -3.508016 0.450988 13 8 0 -6.681452 0.781334 -0.098166 14 8 0 2.618954 -0.220348 0.687471 15 8 0 -4.828890 -0.775328 -1.115712 16 8 0 -1.028875 3.922313 0.617817 17 8 0 -1.397148 1.327818 -3.555937 18 8 0 -7.297630 -0.706107 1.483119 19 8 0 5.580903 0.843625 0.323727 20 8 0 7.073179 -1.710234 -3.177577 21 7 0 4.643496 -1.252165 0.060743 22 7 0 6.282722 -0.474007 -1.415105 23 6 0 1.718170 1.968467 1.079965 24 6 0 -3.648213 -0.116987 -0.688879 25 6 0 3.664187 -1.057483 1.141326 26 6 0 2.248326 0.707464 1.717300 27 6 0 -2.756702 -1.033894 0.156630 28 6 0 4.181349 -0.466224 2.491957 29 6 0 3.541056 0.930940 2.529002 30 6 0 -3.573519 -1.528099 1.370501 31 6 0 -4.855754 -2.238358 0.938838 32 6 0 -5.625878 -1.417285 -0.116751 33 6 0 -6.620114 -0.414973 0.530765 34 6 0 5.501256 -0.197729 -0.306188 35 6 0 6.314035 -1.637357 -2.229474 36 6 0 4.588445 -2.414445 -0.694920 37 6 0 5.362850 -2.649893 -1.772589 38 1 0 0.248520 3.867631 -2.044252 39 1 0 -0.820698 -1.140802 -1.791771 40 1 0 -2.519575 -2.928192 -0.320541 41 1 0 4.257558 -1.924955 3.799753 42 1 0 3.346224 2.338682 3.850119 43 1 0 -3.190555 0.030769 2.506189 44 1 0 -5.205344 -4.076664 0.323060 45 1 0 -6.099147 0.715105 -0.891691 46 1 0 6.912227 0.279354 -1.689175 47 1 0 1.628038 2.753491 1.840689 48 1 0 2.381380 2.297020 0.275357 49 1 0 -3.877032 0.797864 -0.130387 50 1 0 3.282420 -2.062974 1.352040 51 1 0 1.483354 0.267811 2.371884 52 1 0 -1.915675 -0.440571 0.545387 53 1 0 5.274386 -0.421256 2.536275 54 1 0 4.198778 1.594701 1.961427 55 1 0 -2.972586 -2.256366 1.937633 56 1 0 -5.510489 -2.335903 1.812148 57 1 0 -6.246551 -2.115788 -0.691394 58 1 0 3.858388 -3.141067 -0.337193 59 1 0 5.296961 -3.580852 -2.330584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1440055 0.0446229 0.0444407 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5087.1094779807 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.18147660 A.U. after 16 cycles Convg = 0.7048D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010376731 RMS 0.001903399 Step number 9 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 7.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00361 0.00511 0.00671 0.00694 Eigenvalues --- 0.00856 0.01180 0.01306 0.01321 0.01325 Eigenvalues --- 0.01341 0.01349 0.01408 0.02046 0.02235 Eigenvalues --- 0.02460 0.02509 0.02591 0.02652 0.02667 Eigenvalues --- 0.02671 0.02735 0.02811 0.02849 0.02862 Eigenvalues --- 0.03062 0.03357 0.03511 0.03634 0.04011 Eigenvalues --- 0.04275 0.04628 0.04653 0.04838 0.04955 Eigenvalues --- 0.05012 0.05109 0.05133 0.05243 0.05281 Eigenvalues --- 0.05336 0.05379 0.05407 0.05420 0.05466 Eigenvalues --- 0.05537 0.05584 0.05773 0.05818 0.05990 Eigenvalues --- 0.06068 0.06137 0.06561 0.06761 0.06803 Eigenvalues --- 0.07103 0.07416 0.07835 0.08267 0.08486 Eigenvalues --- 0.09741 0.09953 0.10858 0.11487 0.11617 Eigenvalues --- 0.13001 0.13661 0.13806 0.13920 0.14771 Eigenvalues --- 0.14950 0.15518 0.15734 0.15805 0.15972 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16007 Eigenvalues --- 0.16013 0.16015 0.16022 0.16089 0.16274 Eigenvalues --- 0.16615 0.17194 0.17344 0.18031 0.18873 Eigenvalues --- 0.19470 0.19812 0.20279 0.21483 0.21576 Eigenvalues --- 0.21814 0.21933 0.22078 0.22297 0.22512 Eigenvalues --- 0.23441 0.24485 0.24615 0.24885 0.25003 Eigenvalues --- 0.25024 0.25062 0.25377 0.25428 0.25758 Eigenvalues --- 0.26003 0.26777 0.26980 0.27131 0.27345 Eigenvalues --- 0.27902 0.28124 0.32276 0.33613 0.33937 Eigenvalues --- 0.34047 0.34282 0.34309 0.34407 0.34434 Eigenvalues --- 0.34441 0.34458 0.34568 0.34686 0.37209 Eigenvalues --- 0.37467 0.38010 0.38310 0.38645 0.41052 Eigenvalues --- 0.41150 0.41408 0.41441 0.41506 0.42343 Eigenvalues --- 0.48499 0.49084 0.49967 0.51098 0.51202 Eigenvalues --- 0.51248 0.51354 0.51390 0.51471 0.54487 Eigenvalues --- 0.54920 0.56000 0.56944 0.61015 0.62985 Eigenvalues --- 0.63379 0.71587 0.77007 0.77180 0.80333 Eigenvalues --- 0.91646 0.92608 0.93072 0.94086 0.94798 Eigenvalues --- 0.95192 0.96454 0.97354 0.98333 1.00591 Eigenvalues --- 1.034041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.68177 0.08923 0.22900 Cosine: 0.884 > 0.840 Length: 0.945 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.10426152 RMS(Int)= 0.00922142 Iteration 2 RMS(Cart)= 0.01058043 RMS(Int)= 0.00045374 Iteration 3 RMS(Cart)= 0.00044337 RMS(Int)= 0.00012702 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00012702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09283 -0.00822 -0.01586 0.01695 0.00109 3.09392 R2 3.03686 -0.00616 -0.01319 0.01407 0.00089 3.03774 R3 3.06702 -0.00597 -0.01712 0.02040 0.00327 3.07029 R4 2.78464 -0.00216 -0.00161 0.00171 0.00011 2.78475 R5 3.09899 -0.00551 -0.01691 0.02069 0.00378 3.10277 R6 3.05083 -0.00244 -0.01343 0.01589 0.00246 3.05328 R7 3.05503 -0.01038 -0.01524 0.01517 -0.00006 3.05497 R8 2.77825 -0.00176 -0.00103 0.00082 -0.00021 2.77804 R9 2.75256 -0.00364 -0.01224 0.01276 0.00051 2.75308 R10 2.69896 -0.00151 -0.00781 0.00846 0.00065 2.69961 R11 1.84899 -0.00520 -0.00670 0.00539 -0.00131 1.84768 R12 1.85553 -0.00369 -0.00759 0.00859 0.00100 1.85653 R13 2.67639 0.00295 0.00001 0.00456 0.00457 2.68096 R14 1.83217 0.00212 0.00025 0.00285 0.00309 1.83526 R15 2.68207 0.00100 -0.00177 0.00855 0.00677 2.68884 R16 1.82875 0.00024 0.00077 -0.00074 0.00002 1.82877 R17 2.66208 0.00136 0.00124 -0.00016 0.00108 2.66316 R18 1.82913 0.00040 0.00091 -0.00050 0.00040 1.82954 R19 2.68158 -0.00123 0.00047 -0.00260 -0.00212 2.67946 R20 1.83374 0.00026 0.00041 -0.00051 -0.00010 1.83364 R21 2.69240 0.00194 -0.00209 0.01068 0.00860 2.70100 R22 1.83060 0.00042 0.00057 -0.00035 0.00022 1.83081 R23 2.55670 -0.00776 -0.00853 0.00536 -0.00317 2.55353 R24 1.86418 -0.00637 -0.00770 0.00519 -0.00251 1.86167 R25 2.67200 0.00088 0.00276 -0.00115 0.00180 2.67380 R26 2.71144 -0.00076 -0.00236 -0.00288 -0.00521 2.70623 R27 2.67888 0.00241 0.00002 0.00350 0.00356 2.68244 R28 2.70252 0.00036 0.00454 -0.00684 -0.00225 2.70028 R29 2.27613 -0.00004 0.00051 0.00034 0.00085 2.27698 R30 2.30481 0.00082 0.00019 0.00212 0.00231 2.30712 R31 2.29935 -0.00010 0.00154 -0.00090 0.00064 2.29999 R32 2.78028 -0.00039 -0.00689 0.00191 -0.00498 2.77530 R33 2.66057 -0.00255 -0.00305 -0.00216 -0.00519 2.65538 R34 2.62185 -0.00242 -0.00265 0.00240 -0.00025 2.62161 R35 2.61624 -0.00401 -0.00332 0.00127 -0.00204 2.61420 R36 2.68418 -0.00417 -0.00941 0.00964 0.00023 2.68441 R37 1.92617 -0.00405 -0.00501 0.00300 -0.00201 1.92416 R38 2.85179 0.00064 0.00169 -0.00001 0.00168 2.85347 R39 2.07275 -0.00008 0.00041 -0.00043 -0.00002 2.07273 R40 2.06594 -0.00000 0.00043 -0.00023 0.00020 2.06614 R41 2.89714 0.00271 -0.00027 0.00690 0.00661 2.90375 R42 2.07115 0.00038 0.00068 -0.00052 0.00016 2.07131 R43 2.95260 -0.00119 0.00190 -0.01223 -0.01026 2.94234 R44 2.07109 0.00001 0.00114 -0.00167 -0.00053 2.07056 R45 2.91530 0.00021 0.00069 -0.00155 -0.00095 2.91435 R46 2.07608 0.00005 0.00105 -0.00122 -0.00016 2.07592 R47 2.91833 -0.00244 -0.00113 -0.00080 -0.00198 2.91635 R48 2.07912 -0.00124 0.00087 -0.00500 -0.00413 2.07500 R49 2.90515 0.00145 0.00161 0.00191 0.00334 2.90849 R50 2.06898 -0.00132 -0.00116 -0.00218 -0.00335 2.06564 R51 2.06605 0.00022 0.00136 0.00412 0.00548 2.07153 R52 2.88759 0.00021 0.00205 -0.00151 0.00051 2.88810 R53 2.08139 -0.00047 0.00019 -0.00188 -0.00169 2.07970 R54 2.91626 -0.00137 -0.00095 -0.00032 -0.00126 2.91500 R55 2.07084 -0.00047 0.00027 -0.00207 -0.00180 2.06904 R56 2.93511 -0.00237 -0.00763 0.00546 -0.00217 2.93294 R57 2.07298 0.00015 -0.00008 0.00171 0.00164 2.07462 R58 2.76361 -0.00471 -0.00605 0.00396 -0.00211 2.76149 R59 2.54694 0.00010 0.00038 0.00044 0.00080 2.54774 R60 2.06052 -0.00393 -0.00599 0.00381 -0.00218 2.05834 R61 2.05484 -0.00389 -0.00593 0.00376 -0.00217 2.05267 A1 1.77261 0.00158 0.00684 -0.00468 0.00222 1.77483 A2 1.82334 0.00071 0.00253 -0.00157 0.00106 1.82440 A3 1.93897 -0.00041 -0.00289 0.00573 0.00282 1.94179 A4 1.76640 0.00144 0.00566 -0.00603 -0.00030 1.76609 A5 2.06219 -0.00105 -0.00505 0.00376 -0.00132 2.06087 A6 2.06348 -0.00160 -0.00463 0.00096 -0.00368 2.05980 A7 1.77492 -0.00075 0.00316 -0.00406 -0.00087 1.77406 A8 1.75459 0.00050 0.00575 -0.00224 0.00353 1.75812 A9 2.01148 -0.00089 -0.00130 -0.00434 -0.00567 2.00581 A10 1.84104 0.00573 0.00357 0.00711 0.01075 1.85179 A11 1.96417 -0.00260 -0.00291 0.00017 -0.00274 1.96144 A12 2.08102 -0.00127 -0.00616 0.00280 -0.00336 2.07765 A13 2.40471 -0.00474 -0.00085 -0.01586 -0.01671 2.38800 A14 2.08650 -0.00048 0.01082 -0.01501 -0.00419 2.08231 A15 2.20146 0.00648 0.00640 0.00914 0.01554 2.21700 A16 1.96086 0.00012 0.00928 -0.00975 -0.00047 1.96038 A17 1.94558 0.00069 0.00377 0.00016 0.00393 1.94952 A18 1.91488 -0.00153 -0.00549 -0.00046 -0.00595 1.90893 A19 1.90195 -0.00159 -0.00598 0.00157 -0.00441 1.89754 A20 1.88533 -0.00042 -0.00112 -0.00025 -0.00137 1.88396 A21 1.90803 -0.00086 -0.00047 -0.00564 -0.00611 1.90192 A22 1.90768 0.00001 -0.00524 0.01161 0.00638 1.91406 A23 1.86273 0.00034 0.00538 -0.00483 0.00055 1.86329 A24 1.92134 -0.00021 -0.00754 0.00344 -0.00326 1.91808 A25 2.05138 0.00282 -0.00647 0.01757 0.01149 2.06287 A26 2.09190 0.00240 -0.00364 -0.01029 -0.01394 2.07796 A27 2.07655 -0.00120 0.00478 0.00493 0.00970 2.08625 A28 2.10555 -0.00121 -0.00048 0.00402 0.00360 2.10914 A29 2.25895 -0.00120 -0.00483 0.00164 -0.00317 2.25579 A30 2.00037 0.00084 0.00260 -0.00152 0.00107 2.00144 A31 2.02369 0.00036 0.00219 -0.00003 0.00216 2.02585 A32 1.89770 0.00081 0.00408 -0.00259 0.00150 1.89921 A33 1.89496 -0.00003 0.00140 0.00036 0.00178 1.89674 A34 1.90898 -0.00032 0.00183 -0.00418 -0.00237 1.90660 A35 1.91135 -0.00039 -0.00009 -0.00270 -0.00275 1.90860 A36 1.92712 -0.00014 -0.00403 0.00624 0.00224 1.92935 A37 1.92325 0.00008 -0.00309 0.00269 -0.00038 1.92287 A38 1.75726 0.00137 0.00940 -0.00800 0.00136 1.75862 A39 1.97695 0.00351 0.00438 0.00351 0.00786 1.98480 A40 1.90837 -0.00338 -0.00189 -0.00120 -0.00317 1.90520 A41 1.95263 -0.00333 -0.00285 -0.00543 -0.00802 1.94461 A42 1.94678 -0.00032 -0.00412 -0.00341 -0.00747 1.93931 A43 1.91728 0.00199 -0.00422 0.01265 0.00841 1.92570 A44 1.91202 -0.00093 -0.00144 -0.01770 -0.01945 1.89257 A45 1.87350 0.00075 0.00301 0.00268 0.00582 1.87932 A46 1.92558 -0.00025 -0.00332 0.01240 0.00900 1.93458 A47 2.05403 0.00115 0.00033 -0.02060 -0.02050 2.03353 A48 1.82520 0.00030 0.00691 0.01764 0.02475 1.84995 A49 1.87159 -0.00112 -0.00604 0.00843 0.00232 1.87391 A50 1.90493 0.00034 0.00110 0.00133 0.00238 1.90731 A51 1.82850 -0.00010 -0.00382 -0.00023 -0.00382 1.82468 A52 1.92701 0.00020 0.00354 -0.00153 0.00194 1.92895 A53 1.97746 -0.00040 0.00147 -0.00712 -0.00591 1.97155 A54 1.91922 -0.00009 -0.00035 0.00308 0.00279 1.92201 A55 1.90493 0.00007 -0.00193 0.00426 0.00242 1.90735 A56 1.88740 0.00307 -0.00171 0.01650 0.01493 1.90233 A57 1.99924 -0.00529 -0.00207 -0.01100 -0.01306 1.98618 A58 1.91333 0.00109 0.00533 -0.01899 -0.01375 1.89958 A59 1.89370 0.00170 -0.00570 0.00988 0.00426 1.89796 A60 1.89321 -0.00074 0.00204 0.00381 0.00584 1.89905 A61 1.87460 0.00029 0.00207 0.00059 0.00250 1.87710 A62 1.89391 0.00031 0.00787 0.00315 0.01101 1.90493 A63 1.88413 0.00100 0.00731 0.01072 0.01802 1.90215 A64 1.95821 -0.00081 -0.00513 0.00826 0.00321 1.96142 A65 1.79968 -0.00080 -0.00422 -0.00638 -0.01038 1.78930 A66 1.96165 0.00066 0.00044 -0.00812 -0.00785 1.95380 A67 1.95789 -0.00030 -0.00569 -0.00791 -0.01382 1.94407 A68 2.00303 -0.00118 -0.00013 -0.01233 -0.01253 1.99050 A69 1.94577 0.00081 0.00085 0.00589 0.00670 1.95246 A70 1.96536 -0.00050 -0.00317 -0.00643 -0.00960 1.95577 A71 1.77693 0.00016 0.00098 -0.00282 -0.00166 1.77527 A72 1.89537 0.00056 0.00143 0.00676 0.00813 1.90351 A73 1.86365 0.00032 0.00050 0.01105 0.01146 1.87511 A74 1.93501 -0.00043 -0.00452 0.00627 0.00173 1.93673 A75 1.85515 0.00101 -0.00054 0.00580 0.00522 1.86037 A76 1.94644 0.00044 -0.00121 0.00674 0.00552 1.95197 A77 1.95038 -0.00078 0.00174 -0.01627 -0.01444 1.93594 A78 1.90472 -0.00054 0.00191 -0.00221 -0.00029 1.90443 A79 1.87124 0.00036 0.00272 -0.00054 0.00213 1.87337 A80 1.83499 -0.00115 0.00592 -0.01391 -0.00802 1.82697 A81 1.96978 -0.00051 0.00036 -0.00975 -0.00942 1.96036 A82 1.95134 0.00061 -0.00218 0.00163 -0.00050 1.95083 A83 1.94409 0.00160 -0.00017 0.00200 0.00188 1.94597 A84 1.89400 0.00033 -0.00333 0.01307 0.00965 1.90365 A85 1.86953 -0.00078 -0.00082 0.00768 0.00682 1.87635 A86 2.02475 -0.00186 -0.00618 0.00264 -0.00341 2.02134 A87 1.93721 0.00178 0.00256 -0.00218 0.00031 1.93751 A88 1.80825 0.00072 0.00141 -0.00183 -0.00049 1.80776 A89 1.95803 -0.00033 0.00425 -0.00584 -0.00163 1.95640 A90 1.87747 0.00022 0.00130 -0.00375 -0.00249 1.87498 A91 1.84119 -0.00039 -0.00350 0.01248 0.00902 1.85022 A92 2.16009 -0.00277 -0.00558 -0.00141 -0.00788 2.15221 A93 1.98869 0.00159 0.00174 -0.00361 -0.00277 1.98592 A94 2.13378 0.00114 0.00265 0.00274 0.00448 2.13827 A95 2.14675 0.00181 0.00231 -0.00888 -0.00672 2.14003 A96 2.14982 -0.00353 -0.00541 0.01223 0.00666 2.15648 A97 1.98579 0.00176 0.00328 -0.00235 0.00085 1.98664 A98 2.10546 -0.00076 -0.00032 -0.00138 -0.00169 2.10377 A99 2.22403 -0.00093 -0.00543 0.00422 -0.00121 2.22282 A100 1.95369 0.00169 0.00575 -0.00284 0.00290 1.95659 A101 2.16403 -0.00028 -0.00252 -0.00077 -0.00329 2.16074 A102 1.98902 0.00103 0.00351 0.00299 0.00649 1.99551 A103 2.13012 -0.00076 -0.00098 -0.00222 -0.00321 2.12691 A104 2.09736 -0.00076 -0.00130 0.00058 -0.00074 2.09662 A105 2.06220 0.00067 0.00121 0.00128 0.00250 2.06470 A106 2.12359 0.00009 0.00008 -0.00188 -0.00179 2.12180 D1 -1.05229 -0.00224 0.02012 -0.05380 -0.03363 -1.08592 D2 0.77912 0.00001 0.02930 -0.06219 -0.03294 0.74618 D3 3.02264 -0.00175 0.02347 -0.05845 -0.03499 2.98766 D4 2.84569 0.00147 -0.01378 0.03796 0.02410 2.86979 D5 0.96964 -0.00011 -0.02018 0.04256 0.02245 0.99209 D6 -1.31261 0.00154 -0.01525 0.04385 0.02861 -1.28400 D7 1.04874 -0.00053 -0.01813 0.03456 0.01645 1.06520 D8 2.88480 0.00181 -0.00812 0.02719 0.01903 2.90383 D9 -1.11694 0.00051 -0.01330 0.02764 0.01435 -1.10259 D10 2.76539 0.00383 -0.01012 0.03326 0.02309 2.78848 D11 0.87332 -0.00215 -0.01652 0.02746 0.01098 0.88430 D12 -1.38792 -0.00036 -0.01224 0.02835 0.01612 -1.37180 D13 -0.79404 -0.00439 0.01326 -0.04811 -0.03483 -0.82887 D14 1.03048 -0.00248 0.02167 -0.04987 -0.02822 1.00225 D15 -2.95625 -0.00147 0.01436 -0.04038 -0.02603 -2.98228 D16 2.58212 -0.00214 0.03717 -0.08862 -0.05148 2.53064 D17 0.74266 -0.00305 0.03071 -0.08542 -0.05471 0.68795 D18 -1.48524 -0.00373 0.03618 -0.09439 -0.05818 -1.54342 D19 -3.14039 -0.00033 0.00858 -0.02369 -0.01511 3.12769 D20 1.06450 -0.00031 0.00547 -0.01917 -0.01369 1.05081 D21 -1.03475 -0.00020 0.00729 -0.02017 -0.01290 -1.04765 D22 -3.00364 -0.00422 -0.02095 -0.02918 -0.05012 -3.05376 D23 -0.91626 -0.00571 -0.01637 -0.03880 -0.05516 -0.97142 D24 1.22823 -0.00319 -0.02018 -0.02090 -0.04110 1.18714 D25 -2.13648 0.00312 -0.14611 0.42892 0.28278 -1.85369 D26 -0.02265 0.00406 -0.15586 0.44640 0.29044 0.26780 D27 2.08570 0.00161 -0.15061 0.42546 0.27497 2.36067 D28 1.63208 0.00046 -0.03559 0.06271 0.02707 1.65916 D29 -2.71203 0.00017 -0.03276 0.06202 0.02931 -2.68272 D30 -0.54590 -0.00004 -0.03829 0.06512 0.02682 -0.51907 D31 -1.59500 -0.00014 0.06271 -0.11385 -0.05112 -1.64612 D32 2.67974 -0.00014 0.06095 -0.10631 -0.04546 2.63428 D33 0.58540 -0.00077 0.06192 -0.12024 -0.05824 0.52715 D34 -1.04617 0.00008 0.00915 -0.02271 -0.01354 -1.05971 D35 3.11403 0.00064 0.00996 -0.01019 -0.00024 3.11379 D36 1.08016 -0.00061 0.00765 -0.01647 -0.00883 1.07133 D37 2.94835 0.00001 0.01110 0.00641 0.01744 2.96579 D38 -1.21244 0.00092 0.01510 -0.00597 0.00920 -1.20324 D39 0.89664 -0.00001 0.01272 -0.00178 0.01094 0.90758 D40 -3.03778 0.00076 -0.02227 0.07482 0.05242 -2.98536 D41 0.06670 -0.00062 -0.03920 0.00634 -0.03273 0.03398 D42 -2.42908 -0.00087 -0.03375 0.08793 0.05422 -2.37487 D43 -0.18000 0.00048 -0.03210 0.05162 0.01956 -0.16044 D44 1.85387 -0.00057 -0.03936 0.06982 0.03061 1.88448 D45 2.63858 -0.00053 0.02811 -0.03892 -0.01061 2.62797 D46 0.51566 -0.00018 0.02798 -0.03108 -0.00271 0.51295 D47 -1.53306 -0.00030 0.03067 -0.03521 -0.00438 -1.53744 D48 3.01963 0.00216 0.03235 -0.04614 -0.01380 3.00583 D49 0.91482 -0.00122 0.02302 -0.04315 -0.02011 0.89471 D50 -1.24068 -0.00113 0.03345 -0.05313 -0.01970 -1.26039 D51 -0.76075 0.00007 -0.01880 0.03292 0.01408 -0.74667 D52 1.50104 -0.00038 -0.01589 0.02488 0.00898 1.51002 D53 -2.81371 0.00029 -0.01810 0.03738 0.01926 -2.79446 D54 1.26853 0.00032 -0.01740 0.02086 0.00383 1.27235 D55 -0.87697 -0.00079 -0.02072 0.04805 0.02700 -0.84998 D56 -2.95090 -0.00026 -0.01828 0.03631 0.01804 -2.93286 D57 -1.72878 0.00052 -0.02286 0.03098 0.00845 -1.72034 D58 2.40890 -0.00059 -0.02619 0.05817 0.03162 2.44052 D59 0.33498 -0.00006 -0.02374 0.04642 0.02266 0.35764 D60 0.14256 -0.00062 -0.01674 -0.00551 -0.02214 0.12042 D61 -3.04159 0.00033 -0.00868 0.02033 0.01154 -3.03005 D62 3.13743 -0.00082 -0.01081 -0.01575 -0.02634 3.11109 D63 -0.04671 0.00013 -0.00275 0.01009 0.00734 -0.03938 D64 3.04560 0.00006 0.00617 -0.01331 -0.00714 3.03846 D65 -0.10272 0.00005 0.00729 -0.01451 -0.00727 -0.10999 D66 0.04945 -0.00005 0.00086 -0.00189 -0.00096 0.04849 D67 -3.09887 -0.00006 0.00197 -0.00310 -0.00108 -3.09995 D68 3.12515 0.00086 0.01119 0.01090 0.02227 -3.13576 D69 0.02620 -0.00024 0.00303 -0.01441 -0.01140 0.01480 D70 -0.03747 0.00091 0.00950 0.01680 0.02645 -0.01102 D71 -3.13643 -0.00018 0.00134 -0.00850 -0.00722 3.13954 D72 3.14074 0.00006 -0.00249 0.00656 0.00407 -3.13837 D73 -0.00367 0.00022 -0.00130 0.00884 0.00758 0.00391 D74 0.02042 0.00000 -0.00078 0.00060 -0.00014 0.02028 D75 -3.12399 0.00016 0.00041 0.00288 0.00336 -3.12063 D76 1.27595 0.00015 0.00872 -0.01472 -0.00605 1.26990 D77 -2.97723 -0.00000 0.00557 -0.01840 -0.01278 -2.99000 D78 -0.84034 -0.00025 0.00384 -0.01561 -0.01174 -0.85208 D79 -2.93924 0.00037 0.01281 -0.01735 -0.00460 -2.94384 D80 -0.90923 0.00021 0.00966 -0.02104 -0.01133 -0.92056 D81 1.22766 -0.00004 0.00793 -0.01825 -0.01029 1.21736 D82 -0.81846 0.00012 0.00639 -0.01175 -0.00544 -0.82389 D83 1.21155 -0.00003 0.00324 -0.01543 -0.01216 1.19939 D84 -2.93475 -0.00028 0.00151 -0.01264 -0.01112 -2.94588 D85 -0.79994 -0.00430 -0.03163 0.02640 -0.00522 -0.80516 D86 -2.97802 -0.00083 -0.02460 0.02321 -0.00141 -2.97943 D87 1.27389 -0.00169 -0.02506 0.01514 -0.00990 1.26400 D88 1.17165 -0.00254 -0.01890 0.01510 -0.00382 1.16783 D89 -1.00643 0.00094 -0.01187 0.01190 -0.00001 -1.00644 D90 -3.03770 0.00008 -0.01233 0.00383 -0.00850 -3.04620 D91 -2.93949 -0.00386 -0.02911 0.01611 -0.01304 -2.95253 D92 1.16561 -0.00039 -0.02208 0.01292 -0.00923 1.15638 D93 -0.86566 -0.00125 -0.02254 0.00485 -0.01772 -0.88338 D94 1.76845 0.00034 0.03221 -0.04068 -0.00844 1.76001 D95 -0.22673 -0.00054 0.02270 -0.05106 -0.02836 -0.25509 D96 -2.33879 -0.00003 0.03173 -0.03339 -0.00171 -2.34050 D97 -2.34981 0.00056 0.03319 -0.07729 -0.04407 -2.39388 D98 1.93819 -0.00032 0.02367 -0.08767 -0.06399 1.87420 D99 -0.17386 0.00020 0.03270 -0.07000 -0.03734 -0.21120 D100 -0.30063 0.00082 0.03770 -0.06102 -0.02334 -0.32396 D101 -2.29581 -0.00005 0.02818 -0.07140 -0.04326 -2.33907 D102 1.87532 0.00046 0.03722 -0.05373 -0.01661 1.85871 D103 -2.73443 -0.00082 -0.01623 -0.00183 -0.01810 -2.75253 D104 -0.63016 -0.00033 -0.01462 -0.00288 -0.01746 -0.64762 D105 1.33210 0.00030 -0.01308 0.01066 -0.00239 1.32971 D106 1.47414 -0.00094 -0.01593 0.00052 -0.01542 1.45872 D107 -2.70477 -0.00046 -0.01431 -0.00053 -0.01479 -2.71956 D108 -0.74252 0.00017 -0.01277 0.01302 0.00028 -0.74224 D109 -0.67066 -0.00061 -0.01507 -0.00167 -0.01671 -0.68737 D110 1.43361 -0.00013 -0.01346 -0.00272 -0.01607 1.41754 D111 -2.88732 0.00051 -0.01191 0.01083 -0.00100 -2.88832 D112 3.09665 -0.00113 0.01033 -0.00027 0.01008 3.10673 D113 -1.12042 -0.00065 0.00780 0.00060 0.00844 -1.11199 D114 0.94608 -0.00103 0.01353 -0.01142 0.00216 0.94824 D115 -1.07618 0.00055 0.00282 0.02086 0.02364 -1.05254 D116 0.98994 0.00103 0.00029 0.02173 0.02200 1.01193 D117 3.05644 0.00065 0.00602 0.00971 0.01572 3.07216 D118 0.96706 0.00072 0.00333 0.03082 0.03414 1.00120 D119 3.03318 0.00120 0.00079 0.03169 0.03249 3.06567 D120 -1.18351 0.00083 0.00653 0.01967 0.02622 -1.15729 D121 0.64849 -0.00085 -0.01468 0.01349 -0.00122 0.64728 D122 -1.49537 0.00004 -0.01555 0.02686 0.01131 -1.48407 D123 2.80185 -0.00076 -0.01775 0.01657 -0.00119 2.80066 D124 2.65074 -0.00047 -0.00476 0.01842 0.01365 2.66440 D125 0.50688 0.00043 -0.00564 0.03179 0.02618 0.53305 D126 -1.47909 -0.00038 -0.00783 0.02151 0.01368 -1.46541 D127 -1.51783 -0.00033 -0.00945 0.00065 -0.00877 -1.52660 D128 2.62149 0.00056 -0.01032 0.01402 0.00375 2.62524 D129 0.63552 -0.00024 -0.01252 0.00374 -0.00874 0.62678 D130 -2.86813 -0.00160 -0.00156 -0.03910 -0.04066 -2.90879 D131 1.27601 -0.00115 -0.00574 -0.01951 -0.02524 1.25077 D132 -0.77789 -0.00134 -0.00262 -0.03814 -0.04078 -0.81867 D133 1.30192 -0.00127 0.00331 -0.04104 -0.03772 1.26420 D134 -0.83714 -0.00082 -0.00088 -0.02145 -0.02229 -0.85943 D135 -2.89103 -0.00101 0.00224 -0.04007 -0.03783 -2.92887 D136 -0.78443 -0.00038 -0.00186 -0.02851 -0.03037 -0.81480 D137 -2.92349 0.00007 -0.00605 -0.00892 -0.01494 -2.93843 D138 1.30580 -0.00012 -0.00293 -0.02755 -0.03049 1.27532 D139 -1.35735 0.00030 -0.00054 0.02188 0.02136 -1.33599 D140 2.67411 -0.00025 -0.00255 0.02819 0.02559 2.69971 D141 0.65690 0.00028 -0.00147 0.01854 0.01707 0.67397 D142 0.70214 -0.00042 0.00717 -0.00099 0.00623 0.70837 D143 -1.54958 -0.00096 0.00515 0.00531 0.01046 -1.53911 D144 2.71639 -0.00044 0.00624 -0.00433 0.00194 2.71833 D145 2.77077 0.00040 0.00255 0.02069 0.02330 2.79407 D146 0.51905 -0.00014 0.00054 0.02700 0.02754 0.54658 D147 -1.49817 0.00038 0.00163 0.01735 0.01901 -1.47915 D148 0.16450 0.00214 0.03768 0.03243 0.07009 0.23459 D149 -3.01356 0.00069 0.02043 -0.03498 -0.01459 -3.02816 D150 2.46113 0.00084 0.03508 0.02907 0.06420 2.52534 D151 -0.71694 -0.00061 0.01783 -0.03834 -0.02047 -0.73741 D152 -1.78296 0.00071 0.03675 0.02902 0.06577 -1.71719 D153 1.32216 -0.00074 0.01950 -0.03839 -0.01891 1.30325 D154 3.13965 0.00012 0.00053 0.00354 0.00409 -3.13944 D155 -0.01208 0.00007 0.00001 0.00184 0.00186 -0.01022 D156 0.00112 -0.00005 -0.00075 0.00108 0.00030 0.00141 D157 3.13256 -0.00010 -0.00128 -0.00061 -0.00193 3.13063 D158 -0.02427 -0.00004 0.00094 -0.00398 -0.00308 -0.02735 D159 3.12783 0.00001 0.00148 -0.00225 -0.00080 3.12704 D160 3.12457 -0.00004 -0.00027 -0.00271 -0.00298 3.12160 D161 -0.00651 0.00001 0.00027 -0.00097 -0.00070 -0.00721 Item Value Threshold Converged? Maximum Force 0.010377 0.002500 NO RMS Force 0.001903 0.001667 NO Maximum Displacement 0.780525 0.010000 NO RMS Displacement 0.108613 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.324820 2.867918 0.133148 2 15 0 -1.612166 1.142041 -2.025825 3 8 0 -1.513860 2.146638 -0.730833 4 8 0 0.465463 1.598285 0.722687 5 8 0 -3.093234 0.521868 -1.845821 6 8 0 0.725657 3.401518 -0.985561 7 8 0 -0.581762 -0.022141 -1.582649 8 8 0 -2.438178 -2.050292 -1.037143 9 8 0 3.671251 -1.693550 3.399887 10 8 0 3.446297 0.908198 3.927986 11 8 0 -3.966949 -0.840423 2.117719 12 8 0 -4.622904 -3.487175 -0.173073 13 8 0 -6.688690 0.914226 0.171021 14 8 0 2.640614 -0.377626 0.655687 15 8 0 -4.902447 -0.499139 -1.140607 16 8 0 -0.876039 3.846160 1.087490 17 8 0 -1.433311 1.794452 -3.331003 18 8 0 -7.317616 -0.794905 1.493713 19 8 0 5.541464 0.748258 0.490532 20 8 0 7.074618 -1.213577 -3.362213 21 7 0 4.657239 -1.300164 -0.089500 22 7 0 6.275510 -0.276715 -1.428335 23 6 0 1.800585 1.783168 1.275611 24 6 0 -3.661870 -0.014202 -0.649951 25 6 0 3.681840 -1.268534 1.007980 26 6 0 2.309550 0.452122 1.774953 27 6 0 -2.828336 -1.141121 -0.020337 28 6 0 4.220186 -0.838142 2.404136 29 6 0 3.624876 0.571299 2.571266 30 6 0 -3.648725 -1.790271 1.114230 31 6 0 -4.977819 -2.329792 0.586807 32 6 0 -5.718635 -1.276180 -0.262047 33 6 0 -6.629260 -0.364667 0.603261 34 6 0 5.499251 -0.192576 -0.286377 35 6 0 6.320108 -1.301317 -2.411239 36 6 0 4.612346 -2.332893 -1.014727 37 6 0 5.387301 -2.386917 -2.116625 38 1 0 0.320862 4.049099 -1.596116 39 1 0 -0.878240 -0.906449 -1.891310 40 1 0 -2.960455 -2.865280 -0.958335 41 1 0 4.299768 -2.407891 3.576558 42 1 0 3.526480 1.869560 4.009630 43 1 0 -3.143575 -0.492747 2.495474 44 1 0 -5.423001 -3.978880 -0.411174 45 1 0 -6.140028 0.963819 -0.645702 46 1 0 6.889475 0.520400 -1.584640 47 1 0 1.738859 2.486758 2.114786 48 1 0 2.460441 2.179438 0.499095 49 1 0 -3.812565 0.796898 0.071728 50 1 0 3.303050 -2.292096 1.104833 51 1 0 1.548602 -0.032431 2.401800 52 1 0 -1.926961 -0.705234 0.430460 53 1 0 5.312694 -0.815210 2.431370 54 1 0 4.292257 1.272810 2.057304 55 1 0 -3.086897 -2.644151 1.522154 56 1 0 -5.622957 -2.582626 1.434540 57 1 0 -6.389719 -1.815461 -0.943280 58 1 0 3.894586 -3.117104 -0.777548 59 1 0 5.331480 -3.220507 -2.810817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1445095 0.0441114 0.0438485 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5075.3743612572 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.18405850 A.U. after 13 cycles Convg = 0.9196D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021237232 RMS 0.002852182 Step number 10 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.43D-01 RLast= 5.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00279 0.00448 0.00675 0.00711 Eigenvalues --- 0.00781 0.01166 0.01263 0.01321 0.01323 Eigenvalues --- 0.01343 0.01344 0.01407 0.02051 0.02325 Eigenvalues --- 0.02455 0.02508 0.02589 0.02646 0.02667 Eigenvalues --- 0.02672 0.02735 0.02810 0.02856 0.03046 Eigenvalues --- 0.03214 0.03350 0.03687 0.03714 0.04146 Eigenvalues --- 0.04288 0.04510 0.04656 0.04994 0.05039 Eigenvalues --- 0.05073 0.05109 0.05187 0.05280 0.05334 Eigenvalues --- 0.05364 0.05397 0.05416 0.05466 0.05531 Eigenvalues --- 0.05597 0.05723 0.05774 0.05921 0.06009 Eigenvalues --- 0.06020 0.06332 0.06569 0.06728 0.06865 Eigenvalues --- 0.07055 0.07580 0.07850 0.08241 0.08611 Eigenvalues --- 0.09855 0.09942 0.10636 0.11539 0.11623 Eigenvalues --- 0.13158 0.13701 0.13814 0.14005 0.14729 Eigenvalues --- 0.15006 0.15422 0.15566 0.15655 0.15969 Eigenvalues --- 0.15999 0.15999 0.16001 0.16001 0.16008 Eigenvalues --- 0.16013 0.16015 0.16028 0.16093 0.16274 Eigenvalues --- 0.16493 0.16991 0.17576 0.17758 0.19095 Eigenvalues --- 0.19572 0.19893 0.20496 0.21489 0.21554 Eigenvalues --- 0.21891 0.21950 0.22060 0.22398 0.23131 Eigenvalues --- 0.23702 0.24519 0.24608 0.24821 0.25000 Eigenvalues --- 0.25016 0.25301 0.25338 0.25558 0.25969 Eigenvalues --- 0.26448 0.26952 0.27085 0.27282 0.27734 Eigenvalues --- 0.27949 0.29845 0.33610 0.33878 0.33937 Eigenvalues --- 0.34036 0.34281 0.34308 0.34398 0.34434 Eigenvalues --- 0.34442 0.34456 0.34578 0.36536 0.37385 Eigenvalues --- 0.37591 0.38096 0.38475 0.39451 0.41021 Eigenvalues --- 0.41249 0.41411 0.41497 0.41716 0.45653 Eigenvalues --- 0.48499 0.49008 0.50295 0.51186 0.51246 Eigenvalues --- 0.51289 0.51354 0.51393 0.51927 0.54173 Eigenvalues --- 0.55573 0.56721 0.59699 0.61042 0.63019 Eigenvalues --- 0.63343 0.69539 0.76989 0.77178 0.80349 Eigenvalues --- 0.91680 0.92901 0.93030 0.94414 0.94793 Eigenvalues --- 0.95212 0.96304 0.97472 0.98163 1.00584 Eigenvalues --- 1.030601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.55470 -0.14158 0.25209 0.33479 Cosine: 0.768 > 0.710 Length: 0.905 GDIIS step was calculated using 4 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.17294990 RMS(Int)= 0.02438283 Iteration 2 RMS(Cart)= 0.02209280 RMS(Int)= 0.00504676 Iteration 3 RMS(Cart)= 0.00502124 RMS(Int)= 0.00019328 Iteration 4 RMS(Cart)= 0.00014083 RMS(Int)= 0.00013409 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013409 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09392 -0.00831 -0.02283 0.02000 -0.00283 3.09108 R2 3.03774 -0.00665 -0.01900 0.01630 -0.00270 3.03504 R3 3.07029 -0.00674 -0.02564 0.02579 0.00015 3.07045 R4 2.78475 -0.00220 -0.00229 0.00216 -0.00012 2.78462 R5 3.10277 -0.00633 -0.02554 0.02670 0.00116 3.10393 R6 3.05328 -0.00900 -0.01980 0.01779 -0.00200 3.05128 R7 3.05497 -0.00838 -0.02161 0.01719 -0.00442 3.05054 R8 2.77804 -0.00176 -0.00131 0.00094 -0.00037 2.77767 R9 2.75308 -0.00355 -0.01749 0.01468 -0.00281 2.75026 R10 2.69961 -0.00640 -0.01118 0.00631 -0.00487 2.69474 R11 1.84768 -0.00457 -0.00879 0.00528 -0.00351 1.84418 R12 1.85653 -0.00252 -0.01109 0.01186 0.00076 1.85729 R13 2.68096 -0.00028 -0.00187 0.00678 0.00491 2.68586 R14 1.83526 0.00327 -0.00101 0.00800 0.00699 1.84225 R15 2.68884 -0.00267 -0.00584 0.01155 0.00571 2.69456 R16 1.82877 0.00011 0.00103 -0.00111 -0.00007 1.82870 R17 2.66316 0.00342 0.00139 0.00403 0.00542 2.66858 R18 1.82954 -0.00026 0.00105 -0.00089 0.00016 1.82970 R19 2.67946 -0.00006 0.00151 -0.00430 -0.00280 2.67667 R20 1.83364 0.00021 0.00061 -0.00072 -0.00010 1.83354 R21 2.70100 0.00152 -0.00707 0.01969 0.01262 2.71362 R22 1.83081 0.00050 0.00069 -0.00007 0.00061 1.83143 R23 2.55353 -0.00599 -0.01048 0.00383 -0.00664 2.54689 R24 1.86167 -0.00496 -0.00968 0.00424 -0.00544 1.85623 R25 2.67380 0.00258 0.00309 -0.00124 0.00204 2.67584 R26 2.70623 0.00280 -0.00085 -0.00522 -0.00571 2.70052 R27 2.68244 0.00143 -0.00149 0.00836 0.00700 2.68943 R28 2.70028 0.00085 0.00816 -0.00963 -0.00143 2.69884 R29 2.27698 -0.00028 0.00024 0.00077 0.00101 2.27799 R30 2.30712 -0.00314 -0.00081 0.00291 0.00210 2.30922 R31 2.29999 -0.00037 0.00188 -0.00034 0.00154 2.30153 R32 2.77530 0.00882 -0.00710 0.00824 0.00114 2.77644 R33 2.65538 0.00318 -0.00164 -0.00169 -0.00330 2.65208 R34 2.62161 -0.00214 -0.00367 0.00242 -0.00125 2.62036 R35 2.61420 -0.00365 -0.00371 -0.00014 -0.00383 2.61037 R36 2.68441 -0.00494 -0.01336 0.01042 -0.00294 2.68147 R37 1.92416 -0.00315 -0.00606 0.00226 -0.00380 1.92036 R38 2.85347 -0.00003 0.00145 0.00038 0.00183 2.85530 R39 2.07273 -0.00023 0.00061 -0.00072 -0.00011 2.07263 R40 2.06614 -0.00008 0.00052 -0.00008 0.00044 2.06657 R41 2.90375 -0.00104 -0.00372 0.01288 0.00916 2.91291 R42 2.07131 0.00038 0.00097 -0.00009 0.00088 2.07219 R43 2.94234 0.00472 0.00768 -0.01502 -0.00759 2.93474 R44 2.07056 0.00011 0.00187 -0.00220 -0.00033 2.07022 R45 2.91435 -0.00071 0.00155 0.00014 0.00177 2.91612 R46 2.07592 0.00012 0.00161 -0.00113 0.00048 2.07641 R47 2.91635 -0.00094 -0.00199 0.00068 -0.00132 2.91503 R48 2.07500 -0.00063 0.00315 -0.00918 -0.00602 2.06897 R49 2.90849 0.00123 0.00081 0.01035 0.01083 2.91932 R50 2.06564 -0.00020 -0.00021 -0.00509 -0.00530 2.06033 R51 2.07153 -0.00523 -0.00083 0.00207 0.00125 2.07278 R52 2.88810 0.00133 0.00271 0.00034 0.00293 2.89103 R53 2.07970 -0.00057 0.00110 -0.00387 -0.00277 2.07692 R54 2.91500 -0.00087 -0.00059 -0.00736 -0.00795 2.90705 R55 2.06904 -0.00003 0.00124 -0.00343 -0.00219 2.06685 R56 2.93294 -0.00264 -0.00952 0.00463 -0.00489 2.92806 R57 2.07462 -0.00049 -0.00088 0.00258 0.00171 2.07633 R58 2.76149 -0.00594 -0.00756 0.00084 -0.00675 2.75474 R59 2.54774 -0.00011 0.00020 0.00132 0.00150 2.54923 R60 2.05834 -0.00313 -0.00735 0.00316 -0.00420 2.05415 R61 2.05267 -0.00314 -0.00728 0.00293 -0.00435 2.04832 A1 1.77483 0.00085 0.00854 -0.00511 0.00349 1.77832 A2 1.82440 0.00062 0.00305 -0.00116 0.00201 1.82641 A3 1.94179 -0.00060 -0.00536 0.00840 0.00303 1.94482 A4 1.76609 0.00134 0.00793 -0.00741 0.00059 1.76668 A5 2.06087 -0.00047 -0.00641 0.00453 -0.00192 2.05895 A6 2.05980 -0.00127 -0.00468 -0.00114 -0.00583 2.05397 A7 1.77406 -0.00044 0.00435 -0.00686 -0.00250 1.77155 A8 1.75812 0.00345 0.00570 0.00553 0.01125 1.76937 A9 2.00581 -0.00040 0.00058 -0.00611 -0.00557 2.00024 A10 1.85179 -0.00356 0.00164 0.00052 0.00225 1.85403 A11 1.96144 0.00113 -0.00334 0.00290 -0.00041 1.96102 A12 2.07765 -0.00025 -0.00674 0.00292 -0.00379 2.07387 A13 2.38800 -0.00394 0.00654 -0.03355 -0.02701 2.36099 A14 2.08231 -0.00023 0.01713 -0.02125 -0.00412 2.07819 A15 2.21700 -0.00718 0.00312 0.00475 0.00787 2.22488 A16 1.96038 -0.00006 0.01330 -0.01156 0.00173 1.96212 A17 1.94952 -0.00096 0.00342 -0.00083 0.00260 1.95211 A18 1.90893 -0.00187 -0.00519 -0.00882 -0.01400 1.89493 A19 1.89754 -0.00152 -0.00675 -0.00462 -0.01137 1.88617 A20 1.88396 -0.00022 -0.00088 -0.00065 -0.00154 1.88242 A21 1.90192 0.00017 0.00228 -0.00889 -0.00662 1.89531 A22 1.91406 -0.00017 -0.01050 0.01811 0.00762 1.92168 A23 1.86329 0.00110 0.00682 -0.00569 0.00113 1.86442 A24 1.91808 0.00252 -0.00945 0.00133 -0.00783 1.91025 A25 2.06287 -0.00032 -0.01512 0.03102 0.01627 2.07913 A26 2.07796 0.02124 0.00233 0.01268 0.01500 2.09296 A27 2.08625 -0.01495 0.00141 -0.01367 -0.01227 2.07397 A28 2.10914 -0.00628 -0.00257 -0.00140 -0.00387 2.10527 A29 2.25579 0.00062 -0.00518 0.00280 -0.00231 2.25347 A30 2.00144 0.00018 0.00315 -0.00159 0.00154 2.00298 A31 2.02585 -0.00081 0.00195 -0.00109 0.00083 2.02668 A32 1.89921 0.00064 0.00514 -0.00108 0.00407 1.90328 A33 1.89674 -0.00023 0.00110 0.00077 0.00190 1.89864 A34 1.90660 0.00009 0.00385 -0.00498 -0.00117 1.90544 A35 1.90860 0.00002 0.00108 -0.00460 -0.00348 1.90512 A36 1.92935 -0.00068 -0.00679 0.00674 -0.00003 1.92932 A37 1.92287 0.00018 -0.00424 0.00301 -0.00120 1.92167 A38 1.75862 0.00245 0.01447 -0.01123 0.00320 1.76181 A39 1.98480 -0.00478 0.00461 -0.01035 -0.00573 1.97907 A40 1.90520 0.00130 -0.00229 -0.00009 -0.00235 1.90284 A41 1.94461 0.00125 -0.00214 0.00681 0.00496 1.94957 A42 1.93931 -0.00063 -0.00370 -0.00280 -0.00645 1.93287 A43 1.92570 0.00051 -0.00947 0.01510 0.00563 1.93133 A44 1.89257 0.00119 0.00791 -0.01008 -0.00204 1.89053 A45 1.87932 -0.00481 0.00186 0.01117 0.01311 1.89243 A46 1.93458 0.00016 -0.00958 0.00142 -0.00804 1.92653 A47 2.03353 0.01271 0.01151 0.00436 0.01598 2.04951 A48 1.84995 -0.00796 -0.00325 -0.00125 -0.00470 1.84525 A49 1.87391 -0.00148 -0.01046 -0.00577 -0.01608 1.85783 A50 1.90731 0.00079 0.00047 0.00245 0.00293 1.91024 A51 1.82468 0.00129 -0.00333 0.01129 0.00810 1.83279 A52 1.92895 -0.00130 0.00434 -0.00321 0.00107 1.93002 A53 1.97155 -0.00008 0.00479 -0.01413 -0.00933 1.96222 A54 1.92201 0.00021 -0.00194 0.00182 -0.00012 1.92189 A55 1.90735 -0.00091 -0.00419 0.00210 -0.00224 1.90511 A56 1.90233 0.00232 -0.00874 0.03845 0.02970 1.93204 A57 1.98618 0.00025 0.00077 -0.00602 -0.00546 1.98072 A58 1.89958 -0.00206 0.01593 -0.05270 -0.03674 1.86284 A59 1.89796 -0.00158 -0.01313 0.02550 0.01242 1.91038 A60 1.89905 -0.00007 0.00156 -0.00276 -0.00107 1.89797 A61 1.87710 0.00110 0.00321 -0.00318 -0.00013 1.87697 A62 1.90493 -0.00114 0.00590 0.00048 0.00664 1.91156 A63 1.90215 -0.00327 0.00157 0.01068 0.01243 1.91458 A64 1.96142 0.00021 -0.00885 0.00359 -0.00541 1.95601 A65 1.78930 0.00376 -0.00120 0.00627 0.00424 1.79354 A66 1.95380 -0.00034 0.00470 -0.00782 -0.00288 1.95092 A67 1.94407 0.00093 -0.00143 -0.01251 -0.01359 1.93048 A68 1.99050 -0.00069 0.00568 -0.02471 -0.01898 1.97151 A69 1.95246 0.00168 -0.00197 0.00842 0.00687 1.95934 A70 1.95577 -0.00016 0.00018 -0.01451 -0.01450 1.94127 A71 1.77527 -0.00125 0.00223 0.01114 0.01279 1.78806 A72 1.90351 0.00092 -0.00178 0.00840 0.00656 1.91007 A73 1.87511 -0.00056 -0.00491 0.01603 0.01111 1.88622 A74 1.93673 0.00005 -0.00764 0.00488 -0.00272 1.93401 A75 1.86037 -0.00147 -0.00285 0.00259 -0.00042 1.85995 A76 1.95197 0.00062 -0.00301 0.01110 0.00806 1.96002 A77 1.93594 0.00117 0.00692 -0.01783 -0.01093 1.92500 A78 1.90443 -0.00123 0.00325 -0.00486 -0.00149 1.90294 A79 1.87337 0.00093 0.00352 0.00388 0.00754 1.88091 A80 1.82697 0.00041 0.01148 -0.01620 -0.00474 1.82224 A81 1.96036 0.00009 0.00440 -0.01617 -0.01162 1.94874 A82 1.95083 -0.00024 -0.00233 -0.00123 -0.00363 1.94720 A83 1.94597 0.00011 -0.00082 0.00172 0.00090 1.94688 A84 1.90365 0.00027 -0.00884 0.02216 0.01337 1.91701 A85 1.87635 -0.00060 -0.00434 0.01035 0.00596 1.88231 A86 2.02134 -0.00117 -0.00717 -0.00602 -0.01302 2.00832 A87 1.93751 0.00123 0.00433 0.00435 0.00851 1.94603 A88 1.80776 0.00038 0.00263 -0.00112 0.00142 1.80919 A89 1.95640 -0.00009 0.00624 -0.00641 -0.00018 1.95622 A90 1.87498 0.00077 0.00287 -0.00412 -0.00132 1.87367 A91 1.85022 -0.00113 -0.00979 0.01567 0.00590 1.85612 A92 2.15221 -0.00045 -0.00428 -0.00516 -0.01003 2.14218 A93 1.98592 0.00106 0.00386 -0.00694 -0.00368 1.98224 A94 2.13827 -0.00028 0.00135 0.00281 0.00352 2.14179 A95 2.14003 0.00897 0.00705 -0.00163 0.00521 2.14523 A96 2.15648 -0.01142 -0.01136 0.00224 -0.00933 2.14715 A97 1.98664 0.00244 0.00422 -0.00030 0.00385 1.99049 A98 2.10377 -0.00017 0.00039 -0.00141 -0.00103 2.10274 A99 2.22282 -0.00014 -0.00700 0.00563 -0.00137 2.22145 A100 1.95659 0.00030 0.00661 -0.00422 0.00238 1.95897 A101 2.16074 0.00321 -0.00185 0.00344 0.00159 2.16233 A102 1.99551 -0.00162 0.00156 0.00247 0.00403 1.99954 A103 2.12691 -0.00160 0.00029 -0.00593 -0.00563 2.12128 A104 2.09662 -0.00030 -0.00145 -0.00023 -0.00170 2.09491 A105 2.06470 0.00013 0.00046 0.00289 0.00336 2.06806 A106 2.12180 0.00017 0.00099 -0.00267 -0.00167 2.12013 D1 -1.08592 -0.00198 0.04375 -0.09522 -0.05142 -1.13734 D2 0.74618 -0.00010 0.05610 -0.10514 -0.04908 0.69710 D3 2.98766 -0.00164 0.04900 -0.10201 -0.05302 2.93464 D4 2.86979 0.00165 -0.03049 0.06955 0.03896 2.90874 D5 0.99209 0.00039 -0.03863 0.07424 0.03571 1.02780 D6 -1.28400 0.00126 -0.03462 0.07897 0.04435 -1.23965 D7 1.06520 -0.00033 -0.03312 0.05620 0.02312 1.08831 D8 2.90383 0.00118 -0.02036 0.04802 0.02760 2.93143 D9 -1.10259 0.00082 -0.02543 0.04684 0.02143 -1.08117 D10 2.78848 -0.00089 -0.02422 0.05175 0.02748 2.81596 D11 0.88430 0.00202 -0.02894 0.05150 0.02260 0.90689 D12 -1.37180 -0.00001 -0.02506 0.04745 0.02241 -1.34939 D13 -0.82887 -0.00098 0.03240 -0.07050 -0.03808 -0.86695 D14 1.00225 0.00156 0.04064 -0.06680 -0.02616 0.97609 D15 -2.98228 -0.00080 0.03072 -0.06036 -0.02965 -3.01193 D16 2.53064 -0.00261 0.07502 -0.15317 -0.07818 2.45246 D17 0.68795 -0.00236 0.06779 -0.14788 -0.08012 0.60783 D18 -1.54342 -0.00043 0.07605 -0.15472 -0.07861 -1.62203 D19 3.12769 0.00013 0.01883 -0.03813 -0.01929 3.10840 D20 1.05081 -0.00012 0.01385 -0.03242 -0.01856 1.03225 D21 -1.04765 -0.00025 0.01604 -0.03357 -0.01755 -1.06520 D22 -3.05376 0.00249 -0.01673 0.01467 -0.00206 -3.05582 D23 -0.97142 0.00325 -0.00797 0.01109 0.00309 -0.96832 D24 1.18714 0.00150 -0.01876 0.02333 0.00458 1.19172 D25 -1.85369 0.00265 -0.33116 0.75881 0.42745 -1.42624 D26 0.26780 0.00248 -0.35346 0.81552 0.46203 0.72982 D27 2.36067 0.00259 -0.33709 0.77043 0.43356 2.79423 D28 1.65916 -0.00087 -0.06208 0.09697 0.03530 1.69446 D29 -2.68272 0.00130 -0.05944 0.10997 0.05015 -2.63257 D30 -0.51907 0.00026 -0.06619 0.10417 0.03796 -0.48111 D31 -1.64612 -0.00090 0.11213 -0.17407 -0.06229 -1.70841 D32 2.63428 0.00002 0.10693 -0.17794 -0.07079 2.56349 D33 0.52715 -0.00034 0.11451 -0.19432 -0.07967 0.44748 D34 -1.05971 0.00046 0.01819 -0.03733 -0.01915 -1.07886 D35 3.11379 -0.00007 0.01593 -0.02008 -0.00409 3.10970 D36 1.07133 -0.00064 0.01498 -0.03228 -0.01735 1.05398 D37 2.96579 0.00046 0.00856 0.03309 0.04173 3.00752 D38 -1.20324 0.00091 0.01772 0.01589 0.03354 -1.16970 D39 0.90758 0.00002 0.01355 0.01690 0.03046 0.93805 D40 -2.98536 -0.00287 -0.05407 0.07811 0.02380 -2.96155 D41 0.03398 0.00000 -0.04142 -0.00500 -0.04618 -0.01221 D42 -2.37487 -0.01196 -0.07646 -0.01777 -0.09429 -2.46916 D43 -0.16044 0.00139 -0.05513 -0.01159 -0.06691 -0.22735 D44 1.88448 -0.00315 -0.07169 -0.01114 -0.08305 1.80143 D45 2.62797 -0.00039 0.04505 -0.03425 0.01072 2.63869 D46 0.51295 -0.00143 0.04105 -0.02525 0.01560 0.52855 D47 -1.53744 -0.00045 0.04574 -0.03244 0.01317 -1.52427 D48 3.00583 -0.00256 0.05751 -0.10407 -0.04658 2.95925 D49 0.89471 0.00105 0.04463 -0.08868 -0.04399 0.85072 D50 -1.26039 -0.00006 0.06097 -0.11111 -0.05016 -1.31055 D51 -0.74667 -0.00035 -0.02938 0.02881 -0.00063 -0.74730 D52 1.51002 -0.00036 -0.02284 0.01839 -0.00454 1.50548 D53 -2.79446 -0.00094 -0.03092 0.03776 0.00676 -2.78770 D54 1.27235 0.00163 -0.02694 0.04109 0.01379 1.28614 D55 -0.84998 -0.00185 -0.04502 0.03130 -0.01344 -0.86342 D56 -2.93286 -0.00187 -0.03604 0.03691 0.00085 -2.93201 D57 -1.72034 0.00214 -0.03634 0.05921 0.02257 -1.69776 D58 2.44052 -0.00134 -0.05443 0.04942 -0.00466 2.43586 D59 0.35764 -0.00136 -0.04544 0.05503 0.00963 0.36727 D60 0.12042 0.00146 -0.01401 -0.00889 -0.02306 0.09736 D61 -3.03005 0.00093 -0.01705 0.02893 0.01197 -3.01808 D62 3.11109 0.00022 -0.00420 -0.02831 -0.03270 3.07840 D63 -0.03938 -0.00031 -0.00724 0.00951 0.00233 -0.03704 D64 3.03846 0.00169 0.01187 -0.01671 -0.00483 3.03363 D65 -0.10999 0.00143 0.01342 -0.01956 -0.00612 -0.11610 D66 0.04849 -0.00016 0.00186 0.00054 0.00237 0.05087 D67 -3.09995 -0.00043 0.00342 -0.00231 0.00109 -3.09886 D68 -3.13576 0.00021 0.00642 0.02085 0.02708 -3.10869 D69 0.01480 0.00062 0.00924 -0.01735 -0.00808 0.00672 D70 -0.01102 -0.00001 0.00200 0.03023 0.03205 0.02102 D71 3.13954 0.00041 0.00482 -0.00797 -0.00311 3.13643 D72 -3.13837 -0.00026 -0.00536 0.00852 0.00313 -3.13524 D73 0.00391 -0.00022 -0.00503 0.01333 0.00822 0.01213 D74 0.02028 -0.00005 -0.00090 -0.00097 -0.00191 0.01837 D75 -3.12063 -0.00001 -0.00057 0.00384 0.00319 -3.11744 D76 1.26990 -0.00096 0.01782 -0.01370 0.00406 1.27396 D77 -2.99000 0.00110 0.01686 -0.00656 0.01039 -2.97961 D78 -0.85208 0.00002 0.01336 -0.01246 0.00092 -0.85116 D79 -2.94384 -0.00086 0.02287 -0.01607 0.00672 -2.93712 D80 -0.92056 0.00120 0.02191 -0.00893 0.01305 -0.90751 D81 1.21736 0.00012 0.01841 -0.01483 0.00358 1.22094 D82 -0.82389 -0.00105 0.01405 -0.01101 0.00295 -0.82095 D83 1.19939 0.00100 0.01309 -0.00387 0.00928 1.20867 D84 -2.94588 -0.00008 0.00959 -0.00976 -0.00020 -2.94607 D85 -0.80516 0.00000 -0.05782 0.12216 0.06439 -0.74077 D86 -2.97943 -0.00079 -0.04534 0.08804 0.04260 -2.93684 D87 1.26400 -0.00118 -0.04281 0.07924 0.03642 1.30041 D88 1.16783 0.00095 -0.03809 0.10613 0.06805 1.23588 D89 -1.00644 0.00016 -0.02561 0.07202 0.04626 -0.96018 D90 -3.04620 -0.00024 -0.02309 0.06321 0.04008 -3.00612 D91 -2.95253 0.00139 -0.05097 0.11827 0.06736 -2.88517 D92 1.15638 0.00060 -0.03849 0.08415 0.04557 1.20195 D93 -0.88338 0.00020 -0.03596 0.07534 0.03939 -0.84399 D94 1.76001 -0.00252 0.04985 0.05968 0.10949 1.86950 D95 -0.25509 -0.00018 0.04617 0.04428 0.09041 -0.16469 D96 -2.34050 -0.00332 0.04612 0.05915 0.10534 -2.23515 D97 -2.39388 0.00399 0.07055 0.05824 0.12879 -2.26509 D98 1.87420 0.00633 0.06687 0.04284 0.10971 1.98391 D99 -0.21120 0.00319 0.06682 0.05771 0.12464 -0.08656 D100 -0.32396 0.00068 0.06560 0.05511 0.12074 -0.20323 D101 -2.33907 0.00302 0.06193 0.03971 0.10166 -2.23742 D102 1.85871 -0.00012 0.06188 0.05457 0.11659 1.97530 D103 -2.75253 0.00169 -0.01426 0.04757 0.03346 -2.71907 D104 -0.64762 0.00256 -0.01227 0.05239 0.04019 -0.60743 D105 1.32971 0.00169 -0.01738 0.07871 0.06138 1.39109 D106 1.45872 -0.00002 -0.01527 0.04501 0.02984 1.48855 D107 -2.71956 0.00085 -0.01327 0.04983 0.03657 -2.68300 D108 -0.74224 -0.00002 -0.01839 0.07615 0.05776 -0.68448 D109 -0.68737 0.00043 -0.01299 0.05091 0.03798 -0.64939 D110 1.41754 0.00130 -0.01099 0.05573 0.04471 1.46225 D111 -2.88832 0.00043 -0.01611 0.08205 0.06590 -2.82242 D112 3.10673 -0.00129 0.02218 -0.06181 -0.03963 3.06710 D113 -1.11199 -0.00234 0.01807 -0.06688 -0.04877 -1.16076 D114 0.94824 -0.00126 0.02881 -0.07576 -0.04695 0.90129 D115 -1.05254 0.00071 0.00243 0.00202 0.00431 -1.04823 D116 1.01193 -0.00034 -0.00168 -0.00305 -0.00484 1.00709 D117 3.07216 0.00074 0.00906 -0.01193 -0.00302 3.06914 D118 1.00120 0.00038 -0.00097 0.01065 0.00967 1.01087 D119 3.06567 -0.00067 -0.00508 0.00558 0.00053 3.06620 D120 -1.15729 0.00041 0.00566 -0.00330 0.00235 -1.15494 D121 0.64728 -0.00067 -0.02061 -0.08396 -0.10454 0.54274 D122 -1.48407 0.00008 -0.02773 -0.06555 -0.09320 -1.57726 D123 2.80066 -0.00018 -0.02493 -0.08574 -0.11062 2.69004 D124 2.66440 -0.00147 -0.01381 -0.07596 -0.08962 2.57477 D125 0.53305 -0.00072 -0.02093 -0.05755 -0.07828 0.45477 D126 -1.46541 -0.00098 -0.01813 -0.07774 -0.09570 -1.56111 D127 -1.52660 0.00076 -0.00943 -0.08755 -0.09707 -1.62367 D128 2.62524 0.00151 -0.01655 -0.06914 -0.08573 2.53951 D129 0.62678 0.00124 -0.01375 -0.08933 -0.10315 0.52363 D130 -2.90879 -0.00078 0.01152 -0.07662 -0.06516 -2.97395 D131 1.25077 -0.00120 -0.00075 -0.04793 -0.04874 1.20203 D132 -0.81867 -0.00070 0.01051 -0.07587 -0.06536 -0.88403 D133 1.26420 -0.00060 0.01865 -0.07390 -0.05540 1.20880 D134 -0.85943 -0.00102 0.00638 -0.04521 -0.03897 -0.89840 D135 -2.92887 -0.00052 0.01764 -0.07315 -0.05559 -2.98446 D136 -0.81480 -0.00034 0.00831 -0.06021 -0.05192 -0.86672 D137 -2.93843 -0.00077 -0.00396 -0.03152 -0.03549 -2.97392 D138 1.27532 -0.00027 0.00730 -0.05946 -0.05211 1.22320 D139 -1.33599 -0.00032 -0.01315 0.06749 0.05428 -1.28171 D140 2.69971 -0.00094 -0.01869 0.07278 0.05404 2.75374 D141 0.67397 0.00001 -0.01204 0.05982 0.04778 0.72176 D142 0.70837 0.00034 0.00386 0.03762 0.04142 0.74980 D143 -1.53911 -0.00029 -0.00167 0.04291 0.04118 -1.49794 D144 2.71833 0.00066 0.00497 0.02995 0.03493 2.75326 D145 2.79407 0.00035 -0.01001 0.07228 0.06221 2.85628 D146 0.54658 -0.00027 -0.01554 0.07757 0.06197 0.60855 D147 -1.47915 0.00068 -0.00890 0.06461 0.05572 -1.42344 D148 0.23459 -0.00111 0.02281 0.04502 0.06788 0.30247 D149 -3.02816 0.00172 0.03483 -0.03796 -0.00316 -3.03132 D150 2.52534 -0.00172 0.02215 0.03494 0.05715 2.58249 D151 -0.73741 0.00111 0.03417 -0.04803 -0.01389 -0.75130 D152 -1.71719 -0.00153 0.02298 0.03603 0.05903 -1.65816 D153 1.30325 0.00130 0.03499 -0.04695 -0.01201 1.29124 D154 -3.13944 -0.00030 -0.00090 0.00391 0.00296 -3.13648 D155 -0.01022 0.00009 -0.00074 0.00301 0.00225 -0.00797 D156 0.00141 -0.00034 -0.00124 -0.00131 -0.00256 -0.00115 D157 3.13063 0.00005 -0.00108 -0.00220 -0.00327 3.12736 D158 -0.02735 0.00038 0.00254 -0.00481 -0.00224 -0.02958 D159 3.12704 -0.00002 0.00238 -0.00393 -0.00154 3.12549 D160 3.12160 0.00066 0.00088 -0.00179 -0.00090 3.12069 D161 -0.00721 0.00026 0.00072 -0.00091 -0.00021 -0.00742 Item Value Threshold Converged? Maximum Force 0.021237 0.002500 NO RMS Force 0.002852 0.001667 NO Maximum Displacement 0.883051 0.010000 NO RMS Displacement 0.180482 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.318882 2.852935 -0.761676 2 15 0 -1.667468 0.588775 -2.260420 3 8 0 -1.547533 1.921072 -1.307262 4 8 0 0.483488 1.826197 0.177202 5 8 0 -3.137395 0.045670 -1.871186 6 8 0 0.692566 2.981165 -2.026799 7 8 0 -0.615372 -0.407582 -1.548899 8 8 0 -2.347801 -2.220713 -0.469663 9 8 0 3.913811 -0.391617 3.769357 10 8 0 3.442102 2.201551 3.431464 11 8 0 -3.919597 -0.377267 2.332033 12 8 0 -4.509289 -3.446216 0.604701 13 8 0 -6.737553 0.858451 0.176257 14 8 0 2.675339 -0.060983 0.741724 15 8 0 -4.925759 -0.752240 -0.873870 16 8 0 -0.817297 4.099668 -0.154540 17 8 0 -1.531783 0.852057 -3.700148 18 8 0 -7.229887 -0.524307 1.871069 19 8 0 5.613217 0.783809 0.011749 20 8 0 6.833141 -2.605276 -2.815521 21 7 0 4.631128 -1.279040 0.338386 22 7 0 6.195658 -0.950091 -1.365041 23 6 0 1.820492 2.179554 0.630721 24 6 0 -3.664341 -0.170682 -0.563906 25 6 0 3.715688 -0.783183 1.375077 26 6 0 2.341937 1.083238 1.530265 27 6 0 -2.798764 -1.111985 0.296782 28 6 0 4.318890 0.106327 2.496115 29 6 0 3.655332 1.477322 2.238069 30 6 0 -3.582620 -1.517341 1.561998 31 6 0 -4.902039 -2.188842 1.176374 32 6 0 -5.699425 -1.334702 0.175813 33 6 0 -6.580851 -0.276564 0.885925 34 6 0 5.501570 -0.389653 -0.310393 35 6 0 6.139139 -2.274634 -1.870875 36 6 0 4.486647 -2.581945 -0.113633 37 6 0 5.187732 -3.103772 -1.141235 38 1 0 0.279278 3.427287 -2.790042 39 1 0 -0.945241 -1.333159 -1.527429 40 1 0 -3.060955 -2.884460 -0.504869 41 1 0 4.626334 -0.948016 4.114588 42 1 0 3.541479 3.143167 3.229073 43 1 0 -3.099995 0.056385 2.617713 44 1 0 -5.290435 -3.995556 0.439523 45 1 0 -6.225448 0.747265 -0.654556 46 1 0 6.825853 -0.314117 -1.845748 47 1 0 1.764591 3.115663 1.199506 48 1 0 2.472717 2.305896 -0.237936 49 1 0 -3.794858 0.797727 -0.066330 50 1 0 3.315102 -1.675309 1.868836 51 1 0 1.588203 0.824673 2.286812 52 1 0 -1.905229 -0.569230 0.621917 53 1 0 5.403239 0.182950 2.412264 54 1 0 4.291355 2.037525 1.541818 55 1 0 -2.989804 -2.245820 2.132807 56 1 0 -5.521751 -2.328096 2.066773 57 1 0 -6.389012 -2.007322 -0.352667 58 1 0 3.757132 -3.172295 0.434893 59 1 0 5.053690 -4.133250 -1.452848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1385111 0.0445860 0.0437500 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5063.8542751619 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.18895023 A.U. after 16 cycles Convg = 0.3208D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009681141 RMS 0.001660902 Step number 11 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.71D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00326 0.00472 0.00681 0.00717 Eigenvalues --- 0.00812 0.01144 0.01261 0.01321 0.01325 Eigenvalues --- 0.01341 0.01343 0.01408 0.02055 0.02453 Eigenvalues --- 0.02507 0.02517 0.02595 0.02656 0.02667 Eigenvalues --- 0.02733 0.02801 0.02855 0.02909 0.03051 Eigenvalues --- 0.03196 0.03326 0.03677 0.03720 0.04094 Eigenvalues --- 0.04328 0.04412 0.04683 0.04960 0.05050 Eigenvalues --- 0.05070 0.05126 0.05221 0.05280 0.05324 Eigenvalues --- 0.05335 0.05367 0.05414 0.05465 0.05559 Eigenvalues --- 0.05609 0.05764 0.05788 0.05901 0.06012 Eigenvalues --- 0.06042 0.06241 0.06534 0.06609 0.06927 Eigenvalues --- 0.07043 0.07551 0.07753 0.08212 0.08639 Eigenvalues --- 0.09929 0.10070 0.10588 0.11626 0.11649 Eigenvalues --- 0.13253 0.13777 0.13833 0.13987 0.14694 Eigenvalues --- 0.15045 0.15306 0.15601 0.15713 0.15981 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16013 0.16018 0.16086 0.16132 0.16237 Eigenvalues --- 0.16403 0.17193 0.17531 0.18096 0.19172 Eigenvalues --- 0.19620 0.19987 0.20506 0.21504 0.21559 Eigenvalues --- 0.21933 0.21966 0.22061 0.22408 0.23061 Eigenvalues --- 0.23719 0.24505 0.24586 0.24798 0.24993 Eigenvalues --- 0.25008 0.25269 0.25488 0.25553 0.25979 Eigenvalues --- 0.26631 0.26926 0.27122 0.27452 0.27835 Eigenvalues --- 0.27972 0.30867 0.33607 0.33917 0.33948 Eigenvalues --- 0.34037 0.34280 0.34307 0.34411 0.34436 Eigenvalues --- 0.34444 0.34459 0.34600 0.36611 0.37359 Eigenvalues --- 0.37477 0.38155 0.38368 0.39024 0.41031 Eigenvalues --- 0.41342 0.41470 0.41574 0.41821 0.46879 Eigenvalues --- 0.48499 0.48789 0.50261 0.51196 0.51245 Eigenvalues --- 0.51309 0.51354 0.51392 0.51825 0.53452 Eigenvalues --- 0.55221 0.56737 0.57544 0.61029 0.61726 Eigenvalues --- 0.63090 0.67630 0.76996 0.77154 0.80398 Eigenvalues --- 0.91668 0.92783 0.93037 0.94253 0.94789 Eigenvalues --- 0.95347 0.96155 0.97548 0.98160 1.00579 Eigenvalues --- 1.028691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.743 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.04857 -0.04857 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.12314958 RMS(Int)= 0.00835225 Iteration 2 RMS(Cart)= 0.01090373 RMS(Int)= 0.00071070 Iteration 3 RMS(Cart)= 0.00031420 RMS(Int)= 0.00063926 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00063926 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09108 -0.00742 -0.00014 -0.01293 -0.01306 3.07802 R2 3.03504 -0.00565 -0.00013 -0.01108 -0.01121 3.02383 R3 3.07045 -0.00698 0.00001 -0.01125 -0.01125 3.05920 R4 2.78462 -0.00178 -0.00001 -0.00119 -0.00119 2.78343 R5 3.10393 -0.00524 0.00006 -0.00851 -0.00846 3.09548 R6 3.05128 -0.00658 -0.00010 -0.00968 -0.00978 3.04150 R7 3.05054 -0.00968 -0.00021 -0.01745 -0.01767 3.03288 R8 2.77767 -0.00133 -0.00002 -0.00082 -0.00084 2.77683 R9 2.75026 -0.00323 -0.00014 -0.01019 -0.01032 2.73994 R10 2.69474 -0.00570 -0.00024 -0.01367 -0.01391 2.68083 R11 1.84418 -0.00287 -0.00017 -0.00627 -0.00644 1.83774 R12 1.85729 0.00009 0.00004 0.00004 0.00008 1.85737 R13 2.68586 -0.00251 0.00024 -0.00099 -0.00075 2.68511 R14 1.84225 0.00189 0.00034 0.00777 0.00811 1.85037 R15 2.69456 -0.00475 0.00028 -0.00754 -0.00727 2.68729 R16 1.82870 0.00009 -0.00000 0.00008 0.00008 1.82877 R17 2.66858 0.00162 0.00026 0.00781 0.00807 2.67665 R18 1.82970 -0.00046 0.00001 -0.00075 -0.00075 1.82895 R19 2.67667 0.00161 -0.00014 0.00127 0.00114 2.67780 R20 1.83354 0.00027 -0.00001 0.00049 0.00049 1.83402 R21 2.71362 -0.00115 0.00061 0.00399 0.00460 2.71822 R22 1.83143 0.00064 0.00003 0.00160 0.00163 1.83305 R23 2.54689 -0.00177 -0.00032 -0.00742 -0.00774 2.53914 R24 1.85623 -0.00259 -0.00026 -0.00775 -0.00801 1.84822 R25 2.67584 0.00064 0.00010 0.00508 0.00518 2.68102 R26 2.70052 0.00165 -0.00028 -0.00061 -0.00088 2.69964 R27 2.68943 0.00015 0.00034 0.00353 0.00386 2.69329 R28 2.69884 0.00099 -0.00007 0.00099 0.00091 2.69975 R29 2.27799 -0.00063 0.00005 0.00042 0.00046 2.27845 R30 2.30922 -0.00078 0.00010 0.00187 0.00197 2.31119 R31 2.30153 -0.00062 0.00007 0.00180 0.00187 2.30340 R32 2.77644 -0.00086 0.00006 -0.00633 -0.00628 2.77016 R33 2.65208 -0.00055 -0.00016 -0.00425 -0.00440 2.64769 R34 2.62036 -0.00232 -0.00006 -0.00478 -0.00485 2.61551 R35 2.61037 -0.00178 -0.00019 -0.00461 -0.00477 2.60560 R36 2.68147 -0.00305 -0.00014 -0.00772 -0.00785 2.67361 R37 1.92036 -0.00159 -0.00018 -0.00474 -0.00493 1.91544 R38 2.85530 -0.00022 0.00009 0.00012 0.00021 2.85551 R39 2.07263 -0.00017 -0.00001 -0.00012 -0.00013 2.07250 R40 2.06657 -0.00011 0.00002 0.00037 0.00039 2.06697 R41 2.91291 -0.00159 0.00044 0.00559 0.00617 2.91908 R42 2.07219 -0.00011 0.00004 0.00079 0.00083 2.07302 R43 2.93474 0.00277 -0.00037 0.00335 0.00298 2.93772 R44 2.07022 0.00049 -0.00002 0.00160 0.00158 2.07181 R45 2.91612 0.00004 0.00009 0.00032 0.00041 2.91653 R46 2.07641 0.00014 0.00002 0.00124 0.00126 2.07767 R47 2.91503 0.00002 -0.00006 -0.00164 -0.00171 2.91332 R48 2.06897 0.00021 -0.00029 -0.00270 -0.00299 2.06598 R49 2.91932 -0.00074 0.00053 0.00229 0.00281 2.92213 R50 2.06033 0.00114 -0.00026 -0.00082 -0.00108 2.05926 R51 2.07278 -0.00214 0.00006 -0.00324 -0.00318 2.06960 R52 2.89103 0.00184 0.00014 0.01354 0.01370 2.90472 R53 2.07692 -0.00036 -0.00013 -0.00242 -0.00256 2.07437 R54 2.90705 -0.00023 -0.00039 -0.00993 -0.01045 2.89660 R55 2.06685 0.00052 -0.00011 0.00027 0.00016 2.06701 R56 2.92806 -0.00216 -0.00024 -0.00842 -0.00866 2.91940 R57 2.07633 -0.00107 0.00008 -0.00148 -0.00140 2.07493 R58 2.75474 -0.00175 -0.00033 -0.00703 -0.00738 2.74736 R59 2.54923 -0.00022 0.00007 0.00153 0.00158 2.55081 R60 2.05415 -0.00173 -0.00020 -0.00566 -0.00586 2.04828 R61 2.04832 -0.00159 -0.00021 -0.00558 -0.00579 2.04253 A1 1.77832 -0.00014 0.00017 0.00081 0.00097 1.77930 A2 1.82641 0.00037 0.00010 0.00318 0.00327 1.82968 A3 1.94482 -0.00044 0.00015 -0.00014 0.00001 1.94483 A4 1.76668 0.00097 0.00003 0.00408 0.00410 1.77078 A5 2.05895 -0.00017 -0.00009 -0.00248 -0.00258 2.05638 A6 2.05397 -0.00044 -0.00028 -0.00412 -0.00440 2.04957 A7 1.77155 -0.00029 -0.00012 -0.00461 -0.00472 1.76684 A8 1.76937 0.00267 0.00055 0.01519 0.01572 1.78509 A9 2.00024 -0.00014 -0.00027 -0.00308 -0.00339 1.99685 A10 1.85403 -0.00340 0.00011 -0.00539 -0.00527 1.84877 A11 1.96102 0.00070 -0.00002 -0.00232 -0.00236 1.95866 A12 2.07387 0.00031 -0.00018 0.00047 0.00025 2.07412 A13 2.36099 -0.00369 -0.00131 -0.03019 -0.03150 2.32949 A14 2.07819 -0.00008 -0.00020 0.00194 0.00174 2.07993 A15 2.22488 -0.00547 0.00038 -0.00174 -0.00135 2.22352 A16 1.96212 -0.00017 0.00008 0.00510 0.00518 1.96730 A17 1.95211 -0.00274 0.00013 -0.01146 -0.01133 1.94078 A18 1.89493 -0.00303 -0.00068 -0.02948 -0.03016 1.86477 A19 1.88617 -0.00014 -0.00055 -0.00993 -0.01048 1.87569 A20 1.88242 0.00050 -0.00007 0.00242 0.00234 1.88477 A21 1.89531 0.00151 -0.00032 0.00417 0.00385 1.89916 A22 1.92168 -0.00314 0.00037 -0.01692 -0.01655 1.90513 A23 1.86442 0.00245 0.00006 0.01770 0.01776 1.88217 A24 1.91025 0.00114 -0.00038 -0.00536 -0.00582 1.90444 A25 2.07913 -0.00136 0.00079 -0.00588 -0.00588 2.07325 A26 2.09296 -0.00064 0.00073 -0.00554 -0.00483 2.08813 A27 2.07397 0.00092 -0.00060 0.00372 0.00310 2.07707 A28 2.10527 -0.00031 -0.00019 -0.00024 -0.00049 2.10478 A29 2.25347 -0.00059 -0.00011 -0.00510 -0.00522 2.24826 A30 2.00298 0.00058 0.00007 0.00407 0.00415 2.00713 A31 2.02668 0.00001 0.00004 0.00101 0.00105 2.02772 A32 1.90328 -0.00007 0.00020 0.00324 0.00344 1.90673 A33 1.89864 -0.00020 0.00009 0.00090 0.00099 1.89963 A34 1.90544 0.00047 -0.00006 0.00371 0.00366 1.90910 A35 1.90512 0.00049 -0.00017 0.00006 -0.00012 1.90500 A36 1.92932 -0.00087 -0.00000 -0.00758 -0.00758 1.92174 A37 1.92167 0.00019 -0.00006 -0.00017 -0.00025 1.92143 A38 1.76181 0.00051 0.00016 0.01357 0.01392 1.77573 A39 1.97907 -0.00319 -0.00028 -0.00844 -0.00882 1.97025 A40 1.90284 0.00145 -0.00011 -0.00336 -0.00355 1.89930 A41 1.94957 0.00271 0.00024 0.01754 0.01749 1.96706 A42 1.93287 -0.00081 -0.00031 -0.01383 -0.01407 1.91879 A43 1.93133 -0.00060 0.00027 -0.00485 -0.00450 1.92683 A44 1.89053 0.00169 -0.00010 0.00413 0.00402 1.89455 A45 1.89243 -0.00183 0.00064 0.00122 0.00177 1.89419 A46 1.92653 -0.00005 -0.00039 -0.00363 -0.00399 1.92254 A47 2.04951 0.00044 0.00078 0.00314 0.00393 2.05344 A48 1.84525 -0.00116 -0.00023 -0.00189 -0.00211 1.84313 A49 1.85783 0.00090 -0.00078 -0.00371 -0.00447 1.85336 A50 1.91024 0.00001 0.00014 0.00429 0.00444 1.91468 A51 1.83279 -0.00026 0.00039 0.00004 0.00040 1.83318 A52 1.93002 0.00028 0.00005 0.00923 0.00931 1.93933 A53 1.96222 0.00104 -0.00045 0.00082 0.00039 1.96260 A54 1.92189 -0.00049 -0.00001 -0.00462 -0.00468 1.91720 A55 1.90511 -0.00057 -0.00011 -0.00922 -0.00935 1.89576 A56 1.93204 0.00385 0.00144 0.05184 0.05363 1.98566 A57 1.98072 -0.00115 -0.00027 -0.01612 -0.01706 1.96366 A58 1.86284 -0.00212 -0.00178 -0.04016 -0.04168 1.82116 A59 1.91038 -0.00232 0.00060 0.00179 0.00189 1.91227 A60 1.89797 -0.00086 -0.00005 -0.01897 -0.01858 1.87939 A61 1.87697 0.00258 -0.00001 0.01901 0.01892 1.89588 A62 1.91156 -0.00016 0.00032 0.00378 0.00411 1.91568 A63 1.91458 -0.00135 0.00060 0.00096 0.00157 1.91615 A64 1.95601 -0.00002 -0.00026 -0.00702 -0.00731 1.94870 A65 1.79354 0.00106 0.00021 -0.00270 -0.00256 1.79098 A66 1.95092 -0.00002 -0.00014 0.00734 0.00723 1.95814 A67 1.93048 0.00053 -0.00066 -0.00188 -0.00252 1.92797 A68 1.97151 0.00003 -0.00092 -0.00359 -0.00448 1.96703 A69 1.95934 0.00002 0.00033 0.00526 0.00563 1.96496 A70 1.94127 0.00088 -0.00070 0.00712 0.00641 1.94768 A71 1.78806 0.00035 0.00062 -0.00135 -0.00081 1.78725 A72 1.91007 -0.00007 0.00032 0.00284 0.00315 1.91322 A73 1.88622 -0.00134 0.00054 -0.01142 -0.01086 1.87536 A74 1.93401 0.00021 -0.00013 -0.01605 -0.01618 1.91783 A75 1.85995 -0.00260 -0.00002 -0.00771 -0.00758 1.85237 A76 1.96002 0.00068 0.00039 0.00646 0.00675 1.96678 A77 1.92500 0.00212 -0.00053 0.00690 0.00589 1.93089 A78 1.90294 -0.00150 -0.00007 -0.00303 -0.00299 1.89994 A79 1.88091 0.00118 0.00037 0.01448 0.01492 1.89583 A80 1.82224 0.00286 -0.00023 0.01737 0.01735 1.83959 A81 1.94874 -0.00075 -0.00056 -0.02059 -0.02116 1.92758 A82 1.94720 -0.00059 -0.00018 -0.00692 -0.00733 1.93987 A83 1.94688 -0.00141 0.00004 0.00283 0.00244 1.94932 A84 1.91701 -0.00030 0.00065 0.00470 0.00545 1.92246 A85 1.88231 0.00018 0.00029 0.00295 0.00335 1.88566 A86 2.00832 -0.00012 -0.00063 -0.02173 -0.02298 1.98534 A87 1.94603 -0.00025 0.00041 0.01824 0.01900 1.96502 A88 1.80919 0.00017 0.00007 -0.00201 -0.00176 1.80743 A89 1.95622 0.00097 -0.00001 0.01556 0.01569 1.97192 A90 1.87367 0.00087 -0.00006 0.00914 0.00926 1.88293 A91 1.85612 -0.00183 0.00029 -0.02176 -0.02155 1.83457 A92 2.14218 0.00189 -0.00049 0.01442 0.00739 2.14957 A93 1.98224 0.00121 -0.00018 0.01470 0.00798 1.99023 A94 2.14179 -0.00202 0.00017 0.00788 0.00152 2.14331 A95 2.14523 0.00132 0.00025 0.00510 0.00492 2.15015 A96 2.14715 -0.00194 -0.00045 -0.00732 -0.00820 2.13895 A97 1.99049 0.00066 0.00019 0.00351 0.00328 1.99377 A98 2.10274 -0.00028 -0.00005 -0.00098 -0.00100 2.10174 A99 2.22145 -0.00044 -0.00007 -0.00385 -0.00390 2.21756 A100 1.95897 0.00072 0.00012 0.00483 0.00489 1.96386 A101 2.16233 -0.00044 0.00008 -0.00330 -0.00330 2.15903 A102 1.99954 -0.00029 0.00020 0.00098 0.00121 2.00076 A103 2.12128 0.00073 -0.00027 0.00229 0.00205 2.12334 A104 2.09491 -0.00007 -0.00008 -0.00060 -0.00078 2.09413 A105 2.06806 -0.00014 0.00016 0.00106 0.00125 2.06931 A106 2.12013 0.00021 -0.00008 -0.00034 -0.00039 2.11974 D1 -1.13734 -0.00184 -0.00250 -0.05390 -0.05640 -1.19375 D2 0.69710 -0.00073 -0.00238 -0.04834 -0.05073 0.64637 D3 2.93464 -0.00130 -0.00258 -0.05135 -0.05392 2.88071 D4 2.90874 0.00135 0.00189 0.04007 0.04196 2.95070 D5 1.02780 0.00071 0.00173 0.03532 0.03705 1.06485 D6 -1.23965 0.00058 0.00215 0.03905 0.04121 -1.19845 D7 1.08831 0.00016 0.00112 0.01825 0.01936 1.10768 D8 2.93143 0.00043 0.00134 0.02133 0.02268 2.95411 D9 -1.08117 0.00073 0.00104 0.01862 0.01966 -1.06150 D10 2.81596 -0.00080 0.00134 0.02096 0.02227 2.83823 D11 0.90689 0.00213 0.00110 0.02362 0.02474 0.93163 D12 -1.34939 -0.00021 0.00109 0.01350 0.01460 -1.33479 D13 -0.86695 -0.00033 -0.00185 -0.03115 -0.03299 -0.89994 D14 0.97609 0.00147 -0.00127 -0.01794 -0.01922 0.95687 D15 -3.01193 -0.00034 -0.00144 -0.02342 -0.02486 -3.03679 D16 2.45246 -0.00270 -0.00380 -0.08445 -0.08828 2.36418 D17 0.60783 -0.00236 -0.00389 -0.08336 -0.08723 0.52060 D18 -1.62203 -0.00044 -0.00382 -0.07554 -0.07934 -1.70137 D19 3.10840 0.00028 -0.00094 -0.01524 -0.01618 3.09222 D20 1.03225 -0.00015 -0.00090 -0.01772 -0.01862 1.01363 D21 -1.06520 -0.00055 -0.00085 -0.02026 -0.02111 -1.08631 D22 -3.05582 0.00145 -0.00010 0.00481 0.00483 -3.05099 D23 -0.96832 0.00349 0.00015 0.02990 0.02991 -0.93841 D24 1.19172 0.00156 0.00022 0.01515 0.01539 1.20711 D25 -1.42624 0.00032 0.02076 0.23400 0.25462 -1.17162 D26 0.72982 -0.00062 0.02244 0.26442 0.28638 1.01620 D27 2.79423 0.00051 0.02106 0.25227 0.27396 3.06819 D28 1.69446 0.00009 0.00171 0.04138 0.04312 1.73758 D29 -2.63257 0.00055 0.00244 0.04070 0.04310 -2.58947 D30 -0.48111 0.00025 0.00184 0.03410 0.03596 -0.44515 D31 -1.70841 -0.00033 -0.00303 -0.05077 -0.05383 -1.76225 D32 2.56349 -0.00081 -0.00344 -0.05019 -0.05358 2.50991 D33 0.44748 0.00027 -0.00387 -0.04426 -0.04813 0.39935 D34 -1.07886 0.00061 -0.00093 -0.01887 -0.01990 -1.09876 D35 3.10970 -0.00049 -0.00020 -0.01346 -0.01354 3.09616 D36 1.05398 -0.00069 -0.00084 -0.02983 -0.03069 1.02329 D37 3.00752 0.00066 0.00203 0.04482 0.04710 3.05462 D38 -1.16970 0.00032 0.00163 0.04788 0.04915 -1.12056 D39 0.93805 -0.00038 0.00148 0.03250 0.03410 0.97215 D40 -2.96155 -0.00495 0.00116 -0.16344 -0.16257 -3.12413 D41 -0.01221 0.00091 -0.00224 0.04454 0.04258 0.03037 D42 -2.46916 -0.00033 -0.00458 -0.01858 -0.02316 -2.49232 D43 -0.22735 0.00013 -0.00325 -0.01094 -0.01418 -0.24153 D44 1.80143 0.00013 -0.00403 -0.01670 -0.02074 1.78069 D45 2.63869 0.00068 0.00052 0.01713 0.01761 2.65630 D46 0.52855 -0.00042 0.00076 0.01388 0.01459 0.54314 D47 -1.52427 0.00026 0.00064 0.02012 0.02076 -1.50351 D48 2.95925 -0.00106 -0.00226 0.01738 0.01532 2.97457 D49 0.85072 0.00113 -0.00214 0.01130 0.00905 0.85977 D50 -1.31055 0.00054 -0.00244 0.01504 0.01272 -1.29783 D51 -0.74730 -0.00104 -0.00003 -0.05378 -0.05347 -0.80078 D52 1.50548 0.00000 -0.00022 -0.03420 -0.03433 1.47115 D53 -2.78770 -0.00215 0.00033 -0.05251 -0.05203 -2.83973 D54 1.28614 -0.00072 0.00067 -0.02793 -0.02726 1.25888 D55 -0.86342 0.00001 -0.00065 -0.03534 -0.03596 -0.89939 D56 -2.93201 -0.00054 0.00004 -0.03109 -0.03103 -2.96305 D57 -1.69776 -0.00048 0.00110 -0.01321 -0.01214 -1.70991 D58 2.43586 0.00024 -0.00023 -0.02062 -0.02084 2.41502 D59 0.36727 -0.00031 0.00047 -0.01637 -0.01591 0.35135 D60 0.09736 0.00127 -0.00112 0.02873 0.02773 0.12509 D61 -3.01808 -0.00092 0.00058 -0.02526 -0.02480 -3.04288 D62 3.07840 0.00114 -0.00159 0.01410 0.01269 3.09108 D63 -0.03704 -0.00105 0.00011 -0.03989 -0.03985 -0.07689 D64 3.03363 0.00017 -0.00023 0.00594 0.00568 3.03931 D65 -0.11610 0.00012 -0.00030 0.00246 0.00214 -0.11397 D66 0.05087 0.00043 0.00012 0.02125 0.02135 0.07222 D67 -3.09886 0.00038 0.00005 0.01777 0.01780 -3.08106 D68 -3.10869 -0.00117 0.00132 -0.01909 -0.01763 -3.12631 D69 0.00672 0.00108 -0.00039 0.03518 0.03475 0.04147 D70 0.02102 -0.00130 0.00156 -0.02149 -0.01978 0.00124 D71 3.13643 0.00095 -0.00015 0.03278 0.03260 -3.11416 D72 -3.13524 -0.00030 0.00015 -0.00899 -0.00881 3.13914 D73 0.01213 -0.00041 0.00040 -0.00854 -0.00807 0.00406 D74 0.01837 -0.00017 -0.00009 -0.00659 -0.00665 0.01172 D75 -3.11744 -0.00028 0.00015 -0.00614 -0.00591 -3.12335 D76 1.27396 -0.00009 0.00020 0.02130 0.02151 1.29547 D77 -2.97961 0.00023 0.00050 0.02457 0.02506 -2.95455 D78 -0.85116 -0.00013 0.00004 0.01001 0.01006 -0.84111 D79 -2.93712 -0.00009 0.00033 0.02432 0.02466 -2.91246 D80 -0.90751 0.00023 0.00063 0.02759 0.02821 -0.87930 D81 1.22094 -0.00013 0.00017 0.01303 0.01320 1.23414 D82 -0.82095 -0.00008 0.00014 0.01934 0.01951 -0.80144 D83 1.20867 0.00023 0.00045 0.02261 0.02306 1.23172 D84 -2.94607 -0.00012 -0.00001 0.00805 0.00805 -2.93802 D85 -0.74077 -0.00011 0.00313 0.03609 0.03953 -0.70124 D86 -2.93684 0.00030 0.00207 0.01875 0.02069 -2.91615 D87 1.30041 -0.00100 0.00177 0.00577 0.00760 1.30801 D88 1.23588 0.00029 0.00331 0.05913 0.06280 1.29868 D89 -0.96018 0.00071 0.00225 0.04179 0.04396 -0.91622 D90 -3.00612 -0.00059 0.00195 0.02881 0.03087 -2.97525 D91 -2.88517 0.00076 0.00327 0.05032 0.05381 -2.83136 D92 1.20195 0.00118 0.00221 0.03298 0.03497 1.23692 D93 -0.84399 -0.00012 0.00191 0.01999 0.02188 -0.82211 D94 1.86950 -0.00085 0.00532 0.00547 0.01078 1.88028 D95 -0.16469 0.00023 0.00439 0.00412 0.00851 -0.15617 D96 -2.23515 -0.00100 0.00512 0.00440 0.00953 -2.22562 D97 -2.26509 0.00022 0.00626 0.01437 0.02062 -2.24447 D98 1.98391 0.00130 0.00533 0.01302 0.01836 2.00227 D99 -0.08656 0.00007 0.00605 0.01330 0.01938 -0.06718 D100 -0.20323 -0.00032 0.00586 0.01111 0.01697 -0.18626 D101 -2.23742 0.00075 0.00494 0.00975 0.01470 -2.22271 D102 1.97530 -0.00048 0.00566 0.01004 0.01572 1.99102 D103 -2.71907 0.00054 0.00163 -0.01568 -0.01405 -2.73312 D104 -0.60743 0.00080 0.00195 -0.01205 -0.01010 -0.61753 D105 1.39109 -0.00057 0.00298 -0.02452 -0.02155 1.36954 D106 1.48855 0.00012 0.00145 -0.02132 -0.01986 1.46869 D107 -2.68300 0.00039 0.00178 -0.01769 -0.01591 -2.69891 D108 -0.68448 -0.00099 0.00281 -0.03016 -0.02736 -0.71184 D109 -0.64939 0.00045 0.00184 -0.00943 -0.00760 -0.65699 D110 1.46225 0.00071 0.00217 -0.00580 -0.00365 1.45860 D111 -2.82242 -0.00066 0.00320 -0.01827 -0.01510 -2.83752 D112 3.06710 -0.00167 -0.00192 -0.08757 -0.08933 2.97777 D113 -1.16076 -0.00342 -0.00237 -0.10271 -0.10495 -1.26572 D114 0.90129 -0.00164 -0.00228 -0.08283 -0.08504 0.81624 D115 -1.04823 0.00076 0.00021 -0.03004 -0.02992 -1.07815 D116 1.00709 -0.00099 -0.00024 -0.04518 -0.04554 0.96155 D117 3.06914 0.00080 -0.00015 -0.02530 -0.02563 3.04351 D118 1.01087 -0.00007 0.00047 -0.04090 -0.04031 0.97056 D119 3.06620 -0.00182 0.00003 -0.05604 -0.05593 3.01026 D120 -1.15494 -0.00003 0.00011 -0.03616 -0.03602 -1.19096 D121 0.54274 0.00020 -0.00508 -0.00213 -0.00720 0.53553 D122 -1.57726 -0.00007 -0.00453 0.00031 -0.00421 -1.58147 D123 2.69004 0.00039 -0.00537 0.00231 -0.00306 2.68698 D124 2.57477 -0.00002 -0.00435 0.00123 -0.00313 2.57165 D125 0.45477 -0.00029 -0.00380 0.00368 -0.00013 0.45464 D126 -1.56111 0.00017 -0.00465 0.00568 0.00101 -1.56010 D127 -1.62367 0.00080 -0.00472 0.00741 0.00269 -1.62098 D128 2.53951 0.00053 -0.00416 0.00985 0.00568 2.54520 D129 0.52363 0.00098 -0.00501 0.01185 0.00683 0.53046 D130 -2.97395 -0.00096 -0.00317 -0.04794 -0.05115 -3.02510 D131 1.20203 -0.00106 -0.00237 -0.03536 -0.03767 1.16437 D132 -0.88403 -0.00019 -0.00317 -0.04395 -0.04707 -0.93110 D133 1.20880 -0.00084 -0.00269 -0.02783 -0.03042 1.17838 D134 -0.89840 -0.00094 -0.00189 -0.01525 -0.01694 -0.91534 D135 -2.98446 -0.00007 -0.00270 -0.02384 -0.02635 -3.01081 D136 -0.86672 -0.00095 -0.00252 -0.03678 -0.03934 -0.90606 D137 -2.97392 -0.00105 -0.00172 -0.02421 -0.02586 -2.99978 D138 1.22320 -0.00018 -0.00253 -0.03280 -0.03526 1.18794 D139 -1.28171 -0.00127 0.00264 0.04569 0.04836 -1.23335 D140 2.75374 -0.00170 0.00262 0.02482 0.02760 2.78135 D141 0.72176 -0.00055 0.00232 0.03705 0.03938 0.76113 D142 0.74980 0.00094 0.00201 0.05609 0.05805 0.80784 D143 -1.49794 0.00050 0.00200 0.03522 0.03730 -1.46064 D144 2.75326 0.00165 0.00170 0.04745 0.04907 2.80233 D145 2.85628 -0.00017 0.00302 0.06553 0.06851 2.92479 D146 0.60855 -0.00061 0.00301 0.04466 0.04775 0.65630 D147 -1.42344 0.00055 0.00271 0.05689 0.05953 -1.36391 D148 0.30247 -0.00404 0.00330 -0.10462 -0.10116 0.20131 D149 -3.03132 0.00230 -0.00015 0.10413 0.10389 -2.92743 D150 2.58249 -0.00358 0.00278 -0.10529 -0.10243 2.48006 D151 -0.75130 0.00276 -0.00067 0.10346 0.10263 -0.64868 D152 -1.65816 -0.00312 0.00287 -0.09910 -0.09611 -1.75427 D153 1.29124 0.00322 -0.00058 0.10965 0.10894 1.40018 D154 -3.13648 -0.00043 0.00014 -0.01382 -0.01363 3.13308 D155 -0.00797 -0.00013 0.00011 -0.00329 -0.00316 -0.01113 D156 -0.00115 -0.00031 -0.00012 -0.01429 -0.01441 -0.01555 D157 3.12736 -0.00001 -0.00016 -0.00376 -0.00394 3.12342 D158 -0.02958 0.00028 -0.00011 0.00808 0.00793 -0.02165 D159 3.12549 -0.00003 -0.00007 -0.00278 -0.00286 3.12263 D160 3.12069 0.00033 -0.00004 0.01181 0.01172 3.13242 D161 -0.00742 0.00003 -0.00001 0.00094 0.00093 -0.00648 Item Value Threshold Converged? Maximum Force 0.009681 0.002500 NO RMS Force 0.001661 0.001667 YES Maximum Displacement 0.676544 0.010000 NO RMS Displacement 0.125241 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.364349 2.928384 -0.575611 2 15 0 -1.760667 0.844550 -2.223447 3 8 0 -1.624659 2.061977 -1.135972 4 8 0 0.444198 1.832001 0.263821 5 8 0 -3.211064 0.253524 -1.852630 6 8 0 0.603145 3.129472 -1.857883 7 8 0 -0.696253 -0.223884 -1.674564 8 8 0 -2.226265 -2.145503 -0.756583 9 8 0 3.846223 -0.620393 3.722592 10 8 0 3.350414 1.992734 3.548645 11 8 0 -3.782484 -0.760201 2.276874 12 8 0 -4.479846 -3.513597 0.084222 13 8 0 -6.572259 0.820334 0.589228 14 8 0 2.661016 -0.088731 0.690913 15 8 0 -4.958534 -0.684656 -0.886774 16 8 0 -0.815527 4.139672 0.130603 17 8 0 -1.676832 1.271729 -3.626915 18 8 0 -6.980075 -0.801867 2.083760 19 8 0 5.595977 0.787330 0.052274 20 8 0 6.924222 -2.460982 -2.873589 21 7 0 4.621765 -1.296247 0.263963 22 7 0 6.226948 -0.876108 -1.378310 23 6 0 1.777887 2.146822 0.737543 24 6 0 -3.680058 -0.138749 -0.572517 25 6 0 3.687394 -0.853361 1.303040 26 6 0 2.301775 0.989777 1.556149 27 6 0 -2.750382 -1.158787 0.121283 28 6 0 4.266097 -0.039448 2.494405 29 6 0 3.598610 1.343726 2.314369 30 6 0 -3.473739 -1.773731 1.335909 31 6 0 -4.818003 -2.387083 0.912272 32 6 0 -5.675939 -1.386170 0.130199 33 6 0 -6.484730 -0.440397 1.045637 34 6 0 5.484582 -0.367936 -0.333411 35 6 0 6.194493 -2.174089 -1.940355 36 6 0 4.493876 -2.573565 -0.253476 37 6 0 5.225106 -3.039261 -1.288110 38 1 0 0.184991 3.648311 -2.566180 39 1 0 -1.068250 -1.133588 -1.684764 40 1 0 -2.981191 -2.698267 -1.045227 41 1 0 4.577524 -1.161180 4.053167 42 1 0 3.495166 2.941271 3.422007 43 1 0 -2.954405 -0.372832 2.602675 44 1 0 -5.291026 -3.990683 -0.150926 45 1 0 -6.109036 0.860345 -0.271222 46 1 0 6.873394 -0.220963 -1.802913 47 1 0 1.727080 3.041229 1.370194 48 1 0 2.433655 2.329036 -0.118697 49 1 0 -3.798380 0.756290 0.050621 50 1 0 3.269175 -1.770630 1.733968 51 1 0 1.542664 0.675449 2.286731 52 1 0 -1.869718 -0.617204 0.476750 53 1 0 5.350786 0.051328 2.442616 54 1 0 4.250633 1.941492 1.668632 55 1 0 -2.844353 -2.567138 1.759398 56 1 0 -5.383432 -2.701305 1.794307 57 1 0 -6.429186 -1.954303 -0.431459 58 1 0 3.757891 -3.192188 0.247007 59 1 0 5.107277 -4.050113 -1.652186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1363303 0.0451591 0.0440219 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5073.3486647453 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19116591 A.U. after 13 cycles Convg = 0.8350D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007585095 RMS 0.001316999 Step number 12 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.73D-01 RLast= 7.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00381 0.00478 0.00676 0.00717 Eigenvalues --- 0.00831 0.01133 0.01279 0.01318 0.01324 Eigenvalues --- 0.01335 0.01344 0.01409 0.02061 0.02455 Eigenvalues --- 0.02504 0.02585 0.02616 0.02655 0.02667 Eigenvalues --- 0.02732 0.02805 0.02854 0.03029 0.03088 Eigenvalues --- 0.03194 0.03282 0.03679 0.03718 0.04075 Eigenvalues --- 0.04281 0.04385 0.04670 0.04906 0.05016 Eigenvalues --- 0.05110 0.05181 0.05234 0.05275 0.05314 Eigenvalues --- 0.05322 0.05353 0.05423 0.05464 0.05603 Eigenvalues --- 0.05663 0.05732 0.05819 0.05890 0.06020 Eigenvalues --- 0.06164 0.06218 0.06513 0.06660 0.06975 Eigenvalues --- 0.07061 0.07536 0.07709 0.08200 0.08639 Eigenvalues --- 0.09960 0.10064 0.10903 0.11593 0.11646 Eigenvalues --- 0.13207 0.13811 0.13829 0.13919 0.14710 Eigenvalues --- 0.15095 0.15278 0.15697 0.15704 0.15919 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16011 0.16015 0.16034 0.16118 0.16305 Eigenvalues --- 0.16458 0.17171 0.17776 0.18109 0.19125 Eigenvalues --- 0.19633 0.19984 0.20700 0.21522 0.21608 Eigenvalues --- 0.21958 0.22039 0.22131 0.22410 0.23052 Eigenvalues --- 0.23745 0.24438 0.24542 0.24778 0.24994 Eigenvalues --- 0.25009 0.25352 0.25439 0.25598 0.25990 Eigenvalues --- 0.26757 0.26973 0.27117 0.27399 0.27779 Eigenvalues --- 0.27968 0.33009 0.33628 0.33924 0.34021 Eigenvalues --- 0.34038 0.34285 0.34308 0.34407 0.34434 Eigenvalues --- 0.34447 0.34496 0.34612 0.36593 0.37359 Eigenvalues --- 0.37544 0.38116 0.38419 0.39021 0.41098 Eigenvalues --- 0.41121 0.41463 0.41514 0.42303 0.46307 Eigenvalues --- 0.48497 0.48748 0.50106 0.51196 0.51243 Eigenvalues --- 0.51347 0.51358 0.51386 0.51597 0.53431 Eigenvalues --- 0.55195 0.56756 0.57762 0.61028 0.61506 Eigenvalues --- 0.63101 0.67167 0.77066 0.77129 0.80340 Eigenvalues --- 0.91717 0.92989 0.93039 0.94240 0.94787 Eigenvalues --- 0.95430 0.96099 0.97672 0.98149 1.00578 Eigenvalues --- 1.028801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.514 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.67301 0.32699 Cosine: 0.514 > 0.500 Length: 1.944 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04801350 RMS(Int)= 0.00223341 Iteration 2 RMS(Cart)= 0.00257926 RMS(Int)= 0.00012954 Iteration 3 RMS(Cart)= 0.00001740 RMS(Int)= 0.00012840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07802 -0.00226 0.00427 -0.01188 -0.00761 3.07041 R2 3.02383 -0.00172 0.00367 -0.00991 -0.00624 3.01759 R3 3.05920 -0.00363 0.00368 -0.01316 -0.00948 3.04972 R4 2.78343 -0.00054 0.00039 -0.00152 -0.00113 2.78230 R5 3.09548 -0.00091 0.00277 -0.01031 -0.00755 3.08793 R6 3.04150 0.00394 0.00320 -0.00690 -0.00371 3.03779 R7 3.03288 -0.00655 0.00578 -0.01564 -0.00987 3.02301 R8 2.77683 -0.00037 0.00027 -0.00102 -0.00075 2.77608 R9 2.73994 -0.00062 0.00338 -0.00845 -0.00507 2.73487 R10 2.68083 0.00156 0.00455 -0.00724 -0.00269 2.67814 R11 1.83774 0.00028 0.00211 -0.00385 -0.00174 1.83600 R12 1.85737 0.00478 -0.00003 0.00181 0.00179 1.85916 R13 2.68511 0.00187 0.00025 -0.00034 -0.00010 2.68501 R14 1.85037 -0.00141 -0.00265 0.00043 -0.00222 1.84814 R15 2.68729 -0.00154 0.00238 -0.00895 -0.00658 2.68071 R16 1.82877 -0.00008 -0.00003 0.00019 0.00017 1.82894 R17 2.67665 -0.00191 -0.00264 0.00006 -0.00258 2.67407 R18 1.82895 -0.00017 0.00024 -0.00046 -0.00022 1.82873 R19 2.67780 0.00160 -0.00037 0.00452 0.00415 2.68195 R20 1.83402 -0.00017 -0.00016 0.00019 0.00003 1.83406 R21 2.71822 -0.00301 -0.00150 -0.00671 -0.00822 2.71000 R22 1.83305 -0.00018 -0.00053 0.00060 0.00006 1.83312 R23 2.53914 0.00085 0.00253 -0.00373 -0.00120 2.53795 R24 1.84822 -0.00014 0.00262 -0.00455 -0.00193 1.84629 R25 2.68102 -0.00056 -0.00169 0.00148 -0.00021 2.68081 R26 2.69964 0.00095 0.00029 0.00343 0.00369 2.70334 R27 2.69329 -0.00132 -0.00126 -0.00231 -0.00359 2.68970 R28 2.69975 0.00087 -0.00030 0.00304 0.00271 2.70246 R29 2.27845 -0.00212 -0.00015 -0.00138 -0.00153 2.27692 R30 2.31119 -0.00153 -0.00064 -0.00131 -0.00196 2.30924 R31 2.30340 -0.00070 -0.00061 0.00032 -0.00029 2.30311 R32 2.77016 -0.00031 0.00205 -0.00296 -0.00091 2.76925 R33 2.64769 0.00067 0.00144 -0.00003 0.00141 2.64910 R34 2.61551 0.00018 0.00159 -0.00233 -0.00074 2.61477 R35 2.60560 0.00066 0.00156 -0.00142 0.00013 2.60574 R36 2.67361 -0.00057 0.00257 -0.00656 -0.00399 2.66962 R37 1.91544 0.00056 0.00161 -0.00208 -0.00047 1.91496 R38 2.85551 -0.00016 -0.00007 -0.00042 -0.00049 2.85501 R39 2.07250 -0.00025 0.00004 -0.00048 -0.00044 2.07206 R40 2.06697 0.00003 -0.00013 0.00020 0.00007 2.06704 R41 2.91908 -0.00102 -0.00202 -0.00487 -0.00691 2.91217 R42 2.07302 -0.00052 -0.00027 -0.00085 -0.00112 2.07190 R43 2.93772 0.00159 -0.00097 0.00990 0.00895 2.94667 R44 2.07181 0.00008 -0.00052 0.00136 0.00084 2.07264 R45 2.91653 -0.00062 -0.00013 -0.00184 -0.00198 2.91454 R46 2.07767 -0.00000 -0.00041 0.00075 0.00034 2.07801 R47 2.91332 -0.00106 0.00056 0.00022 0.00082 2.91413 R48 2.06598 0.00102 0.00098 0.00266 0.00364 2.06962 R49 2.92213 -0.00081 -0.00092 -0.00204 -0.00295 2.91918 R50 2.05926 0.00159 0.00035 0.00420 0.00455 2.06380 R51 2.06960 -0.00089 0.00104 -0.00510 -0.00406 2.06554 R52 2.90472 -0.00356 -0.00448 -0.00219 -0.00666 2.89806 R53 2.07437 0.00006 0.00084 -0.00040 0.00044 2.07481 R54 2.89660 0.00091 0.00342 0.00039 0.00382 2.90042 R55 2.06701 0.00044 -0.00005 0.00174 0.00169 2.06870 R56 2.91940 0.00028 0.00283 -0.00471 -0.00188 2.91752 R57 2.07493 0.00019 0.00046 -0.00100 -0.00055 2.07438 R58 2.74736 0.00100 0.00241 -0.00264 -0.00022 2.74714 R59 2.55081 -0.00064 -0.00052 -0.00052 -0.00104 2.54977 R60 2.04828 0.00037 0.00192 -0.00278 -0.00086 2.04742 R61 2.04253 0.00053 0.00189 -0.00246 -0.00056 2.04196 A1 1.77930 -0.00062 -0.00032 -0.00145 -0.00176 1.77753 A2 1.82968 -0.00004 -0.00107 0.00131 0.00024 1.82992 A3 1.94483 0.00001 -0.00000 -0.00210 -0.00211 1.94272 A4 1.77078 0.00032 -0.00134 0.00466 0.00332 1.77410 A5 2.05638 0.00008 0.00084 -0.00143 -0.00059 2.05579 A6 2.04957 0.00016 0.00144 -0.00053 0.00091 2.05048 A7 1.76684 -0.00244 0.00154 -0.00724 -0.00573 1.76111 A8 1.78509 0.00067 -0.00514 0.01249 0.00735 1.79245 A9 1.99685 0.00004 0.00111 -0.00107 0.00004 1.99689 A10 1.84877 0.00530 0.00172 0.00614 0.00787 1.85664 A11 1.95866 -0.00160 0.00077 -0.00416 -0.00339 1.95528 A12 2.07412 -0.00167 -0.00008 -0.00515 -0.00522 2.06890 A13 2.32949 -0.00116 0.01030 -0.01032 -0.00002 2.32947 A14 2.07993 -0.00041 -0.00057 0.00416 0.00359 2.08352 A15 2.22352 0.00759 0.00044 0.00897 0.00941 2.23294 A16 1.96730 -0.00018 -0.00169 0.00386 0.00217 1.96947 A17 1.94078 0.00109 0.00371 -0.00188 0.00183 1.94261 A18 1.86477 0.00300 0.00986 0.00061 0.01047 1.87524 A19 1.87569 0.00241 0.00343 0.00696 0.01039 1.88608 A20 1.88477 -0.00019 -0.00077 0.00049 -0.00027 1.88450 A21 1.89916 0.00054 -0.00126 0.00659 0.00533 1.90449 A22 1.90513 -0.00183 0.00541 -0.01869 -0.01328 1.89185 A23 1.88217 -0.00010 -0.00581 0.01023 0.00443 1.88660 A24 1.90444 0.00127 0.00190 0.00329 0.00520 1.90963 A25 2.07325 -0.00057 0.00192 -0.01735 -0.01528 2.05797 A26 2.08813 -0.00181 0.00158 -0.00278 -0.00121 2.08692 A27 2.07707 0.00169 -0.00101 0.00384 0.00283 2.07990 A28 2.10478 0.00012 0.00016 -0.00129 -0.00110 2.10368 A29 2.24826 0.00001 0.00171 -0.00211 -0.00040 2.24786 A30 2.00713 0.00004 -0.00136 0.00200 0.00063 2.00775 A31 2.02772 -0.00004 -0.00034 0.00005 -0.00031 2.02742 A32 1.90673 -0.00016 -0.00113 0.00075 -0.00038 1.90634 A33 1.89963 0.00001 -0.00032 0.00050 0.00018 1.89981 A34 1.90910 -0.00000 -0.00120 0.00166 0.00046 1.90956 A35 1.90500 0.00020 0.00004 0.00279 0.00283 1.90783 A36 1.92174 -0.00011 0.00248 -0.00622 -0.00374 1.91800 A37 1.92143 0.00008 0.00008 0.00060 0.00069 1.92212 A38 1.77573 -0.00371 -0.00455 -0.00408 -0.00870 1.76703 A39 1.97025 0.00616 0.00288 0.01251 0.01547 1.98572 A40 1.89930 -0.00105 0.00116 0.00540 0.00664 1.90594 A41 1.96706 -0.00060 -0.00572 0.00766 0.00194 1.96900 A42 1.91879 0.00151 0.00460 -0.00087 0.00372 1.92251 A43 1.92683 -0.00233 0.00147 -0.01910 -0.01763 1.90919 A44 1.89455 0.00176 -0.00132 0.01308 0.01177 1.90632 A45 1.89419 -0.00167 -0.00058 -0.00946 -0.01000 1.88419 A46 1.92254 0.00004 0.00131 -0.00458 -0.00327 1.91927 A47 2.05344 -0.00099 -0.00128 0.00422 0.00294 2.05638 A48 1.84313 -0.00030 0.00069 -0.00767 -0.00697 1.83616 A49 1.85336 0.00123 0.00146 0.00360 0.00504 1.85840 A50 1.91468 0.00011 -0.00145 0.00065 -0.00079 1.91390 A51 1.83318 -0.00044 -0.00013 -0.00194 -0.00208 1.83111 A52 1.93933 -0.00024 -0.00304 0.00030 -0.00276 1.93657 A53 1.96260 0.00079 -0.00013 0.00806 0.00792 1.97053 A54 1.91720 -0.00027 0.00153 -0.00329 -0.00175 1.91545 A55 1.89576 0.00004 0.00306 -0.00366 -0.00059 1.89517 A56 1.98566 -0.00084 -0.01754 0.00461 -0.01316 1.97250 A57 1.96366 -0.00241 0.00558 -0.01099 -0.00538 1.95829 A58 1.82116 0.00265 0.01363 0.00951 0.02304 1.84420 A59 1.91227 0.00195 -0.00062 -0.00505 -0.00560 1.90667 A60 1.87939 -0.00131 0.00608 -0.01287 -0.00685 1.87255 A61 1.89588 0.00001 -0.00619 0.01620 0.00999 1.90588 A62 1.91568 -0.00066 -0.00135 -0.00921 -0.01056 1.90512 A63 1.91615 -0.00073 -0.00051 -0.00945 -0.00995 1.90619 A64 1.94870 0.00048 0.00239 -0.00407 -0.00163 1.94708 A65 1.79098 0.00096 0.00084 0.00517 0.00596 1.79694 A66 1.95814 -0.00051 -0.00236 0.00652 0.00404 1.96218 A67 1.92797 0.00046 0.00082 0.01139 0.01215 1.94012 A68 1.96703 0.00037 0.00147 0.00868 0.01012 1.97715 A69 1.96496 -0.00023 -0.00184 -0.00129 -0.00312 1.96184 A70 1.94768 0.00047 -0.00210 0.01190 0.00981 1.95748 A71 1.78725 0.00014 0.00026 -0.00190 -0.00162 1.78563 A72 1.91322 -0.00034 -0.00103 -0.00662 -0.00771 1.90551 A73 1.87536 -0.00048 0.00355 -0.01320 -0.00970 1.86566 A74 1.91783 0.00124 0.00529 0.00444 0.00973 1.92756 A75 1.85237 0.00034 0.00248 -0.00300 -0.00062 1.85176 A76 1.96678 -0.00043 -0.00221 -0.00196 -0.00414 1.96263 A77 1.93089 -0.00116 -0.00193 0.00124 -0.00051 1.93039 A78 1.89994 0.00032 0.00098 -0.00155 -0.00061 1.89933 A79 1.89583 -0.00037 -0.00488 0.00084 -0.00406 1.89177 A80 1.83959 -0.00074 -0.00567 0.00505 -0.00064 1.83894 A81 1.92758 -0.00007 0.00692 -0.00392 0.00301 1.93059 A82 1.93987 0.00094 0.00240 0.00544 0.00787 1.94774 A83 1.94932 0.00033 -0.00080 -0.00454 -0.00530 1.94402 A84 1.92246 -0.00114 -0.00178 -0.00771 -0.00950 1.91296 A85 1.88566 0.00066 -0.00110 0.00549 0.00432 1.88998 A86 1.98534 0.00015 0.00751 -0.00979 -0.00215 1.98320 A87 1.96502 -0.00066 -0.00621 0.00070 -0.00558 1.95945 A88 1.80743 -0.00017 0.00057 -0.00008 0.00044 1.80787 A89 1.97192 0.00060 -0.00513 0.01304 0.00786 1.97978 A90 1.88293 -0.00045 -0.00303 0.00356 0.00051 1.88344 A91 1.83457 0.00049 0.00705 -0.00850 -0.00146 1.83311 A92 2.14957 0.00017 -0.00242 0.00253 0.00137 2.15094 A93 1.99023 0.00132 -0.00261 0.00458 0.00323 1.99346 A94 2.14331 -0.00144 -0.00050 -0.00702 -0.00625 2.13707 A95 2.15015 -0.00064 -0.00161 0.00256 0.00102 2.15118 A96 2.13895 0.00083 0.00268 -0.00484 -0.00209 2.13686 A97 1.99377 -0.00018 -0.00107 0.00140 0.00043 1.99420 A98 2.10174 0.00012 0.00033 0.00056 0.00087 2.10262 A99 2.21756 -0.00009 0.00127 -0.00275 -0.00149 2.21607 A100 1.96386 -0.00003 -0.00160 0.00223 0.00064 1.96450 A101 2.15903 -0.00013 0.00108 -0.00123 -0.00013 2.15891 A102 2.00076 -0.00034 -0.00040 -0.00241 -0.00282 1.99793 A103 2.12334 0.00047 -0.00067 0.00366 0.00298 2.12631 A104 2.09413 0.00022 0.00026 0.00010 0.00038 2.09452 A105 2.06931 -0.00034 -0.00041 -0.00134 -0.00175 2.06756 A106 2.11974 0.00012 0.00013 0.00124 0.00136 2.12111 D1 -1.19375 -0.00158 0.01844 -0.02430 -0.00585 -1.19960 D2 0.64637 -0.00145 0.01659 -0.01939 -0.00280 0.64357 D3 2.88071 -0.00127 0.01763 -0.02048 -0.00284 2.87787 D4 2.95070 0.00088 -0.01372 0.01587 0.00215 2.95285 D5 1.06485 0.00101 -0.01211 0.01355 0.00144 1.06628 D6 -1.19845 0.00047 -0.01347 0.01127 -0.00221 -1.20065 D7 1.10768 0.00058 -0.00633 0.00280 -0.00353 1.10415 D8 2.95411 0.00000 -0.00742 0.00317 -0.00425 2.94986 D9 -1.06150 0.00048 -0.00643 0.00486 -0.00157 -1.06308 D10 2.83823 0.00329 -0.00728 0.01092 0.00363 2.84187 D11 0.93163 -0.00180 -0.00809 0.00299 -0.00510 0.92653 D12 -1.33479 -0.00020 -0.00477 0.00066 -0.00412 -1.33891 D13 -0.89994 -0.00088 0.01079 0.01126 0.02206 -0.87788 D14 0.95687 0.00052 0.00629 0.02395 0.03023 0.98711 D15 -3.03679 0.00135 0.00813 0.01902 0.02713 -3.00965 D16 2.36418 -0.00166 0.02887 -0.02449 0.00442 2.36859 D17 0.52060 -0.00088 0.02852 -0.02297 0.00553 0.52613 D18 -1.70137 -0.00219 0.02594 -0.01880 0.00714 -1.69423 D19 3.09222 -0.00004 0.00529 -0.00124 0.00406 3.09627 D20 1.01363 -0.00019 0.00609 -0.00534 0.00075 1.01438 D21 -1.08631 -0.00028 0.00690 -0.00737 -0.00047 -1.08678 D22 -3.05099 -0.00267 -0.00158 -0.00843 -0.01000 -3.06099 D23 -0.93841 -0.00262 -0.00978 0.00441 -0.00542 -0.94383 D24 1.20711 -0.00218 -0.00503 -0.00763 -0.01263 1.19448 D25 -1.17162 -0.00164 -0.08326 -0.11726 -0.20055 -1.37217 D26 1.01620 -0.00167 -0.09364 -0.12954 -0.22301 0.79319 D27 3.06819 -0.00128 -0.08958 -0.11003 -0.19975 2.86844 D28 1.73758 -0.00016 -0.01410 0.01089 -0.00326 1.73432 D29 -2.58947 0.00024 -0.01409 0.00708 -0.00696 -2.59643 D30 -0.44515 0.00065 -0.01176 0.01216 0.00040 -0.44475 D31 -1.76225 -0.00026 0.01760 -0.00381 0.01377 -1.74848 D32 2.50991 -0.00053 0.01752 -0.00625 0.01123 2.52114 D33 0.39935 -0.00008 0.01574 0.00317 0.01897 0.41832 D34 -1.09876 -0.00076 0.00651 -0.01844 -0.01188 -1.11064 D35 3.09616 -0.00024 0.00443 -0.02057 -0.01619 3.07997 D36 1.02329 0.00023 0.01004 -0.01858 -0.00855 1.01473 D37 3.05462 -0.00044 -0.01540 0.01408 -0.00137 3.05325 D38 -1.12056 -0.00053 -0.01607 0.00954 -0.00646 -1.12702 D39 0.97215 0.00086 -0.01115 0.01739 0.00622 0.97836 D40 -3.12413 0.00343 0.05316 -0.01579 0.03762 -3.08651 D41 0.03037 -0.00097 -0.01392 -0.02275 -0.03692 -0.00655 D42 -2.49232 0.00099 0.00757 -0.01947 -0.01188 -2.50420 D43 -0.24153 -0.00020 0.00464 -0.01159 -0.00697 -0.24850 D44 1.78069 0.00034 0.00678 -0.01518 -0.00837 1.77232 D45 2.65630 0.00076 -0.00576 0.02084 0.01511 2.67141 D46 0.54314 0.00001 -0.00477 0.01205 0.00733 0.55047 D47 -1.50351 0.00034 -0.00679 0.01734 0.01058 -1.49293 D48 2.97457 0.00333 -0.00501 0.04388 0.03879 3.01336 D49 0.85977 -0.00143 -0.00296 0.02768 0.02475 0.88452 D50 -1.29783 0.00090 -0.00416 0.04764 0.04347 -1.25436 D51 -0.80078 0.00066 0.01749 -0.04083 -0.02339 -0.82417 D52 1.47115 0.00104 0.01122 -0.03056 -0.01932 1.45183 D53 -2.83973 0.00123 0.01701 -0.04023 -0.02321 -2.86294 D54 1.25888 -0.00076 0.00891 -0.02068 -0.01173 1.24715 D55 -0.89939 0.00075 0.01176 -0.02218 -0.01045 -0.90984 D56 -2.96305 -0.00001 0.01015 -0.02359 -0.01345 -2.97649 D57 -1.70991 -0.00080 0.00397 -0.01908 -0.01507 -1.72498 D58 2.41502 0.00071 0.00682 -0.02058 -0.01380 2.40122 D59 0.35135 -0.00005 0.00520 -0.02200 -0.01679 0.33456 D60 0.12509 -0.00016 -0.00907 0.02076 0.01167 0.13676 D61 -3.04288 0.00002 0.00811 -0.01605 -0.00790 -3.05078 D62 3.09108 0.00003 -0.00415 0.01965 0.01546 3.10655 D63 -0.07689 0.00021 0.01303 -0.01716 -0.00411 -0.08100 D64 3.03931 -0.00028 -0.00186 0.00427 0.00242 3.04173 D65 -0.11397 -0.00013 -0.00070 0.00640 0.00572 -0.10825 D66 0.07222 -0.00013 -0.00698 0.00602 -0.00095 0.07127 D67 -3.08106 0.00003 -0.00582 0.00816 0.00234 -3.07872 D68 -3.12631 0.00006 0.00576 -0.01545 -0.00972 -3.13603 D69 0.04147 -0.00010 -0.01136 0.02097 0.00962 0.05109 D70 0.00124 -0.00007 0.00647 -0.02212 -0.01569 -0.01445 D71 -3.11416 -0.00023 -0.01066 0.01430 0.00365 -3.11051 D72 3.13914 0.00011 0.00288 -0.00407 -0.00120 3.13794 D73 0.00406 -0.00012 0.00264 -0.01147 -0.00885 -0.00479 D74 0.01172 0.00024 0.00217 0.00265 0.00482 0.01654 D75 -3.12335 0.00001 0.00193 -0.00475 -0.00284 -3.12619 D76 1.29547 -0.00029 -0.00703 -0.02006 -0.02709 1.26838 D77 -2.95455 -0.00028 -0.00819 -0.01717 -0.02536 -2.97991 D78 -0.84111 0.00011 -0.00329 -0.01872 -0.02201 -0.86312 D79 -2.91246 -0.00026 -0.00806 -0.01737 -0.02543 -2.93789 D80 -0.87930 -0.00025 -0.00922 -0.01448 -0.02370 -0.90300 D81 1.23414 0.00014 -0.00432 -0.01603 -0.02035 1.21380 D82 -0.80144 -0.00011 -0.00638 -0.01874 -0.02512 -0.82657 D83 1.23172 -0.00011 -0.00754 -0.01585 -0.02339 1.20833 D84 -2.93802 0.00029 -0.00263 -0.01740 -0.02004 -2.95806 D85 -0.70124 -0.00130 -0.01293 -0.02485 -0.03788 -0.73912 D86 -2.91615 0.00098 -0.00676 -0.00957 -0.01636 -2.93251 D87 1.30801 0.00065 -0.00248 -0.01879 -0.02133 1.28668 D88 1.29868 -0.00237 -0.02054 -0.01682 -0.03746 1.26122 D89 -0.91622 -0.00008 -0.01437 -0.00155 -0.01595 -0.93217 D90 -2.97525 -0.00042 -0.01009 -0.01077 -0.02092 -2.99617 D91 -2.83136 -0.00257 -0.01760 -0.02667 -0.04428 -2.87564 D92 1.23692 -0.00029 -0.01143 -0.01140 -0.02277 1.21415 D93 -0.82211 -0.00062 -0.00715 -0.02062 -0.02774 -0.84984 D94 1.88028 -0.00028 -0.00352 -0.00514 -0.00866 1.87161 D95 -0.15617 0.00035 -0.00278 0.00700 0.00422 -0.15195 D96 -2.22562 -0.00051 -0.00312 -0.01260 -0.01573 -2.24135 D97 -2.24447 -0.00006 -0.00674 0.00770 0.00095 -2.24351 D98 2.00227 0.00057 -0.00600 0.01984 0.01384 2.01611 D99 -0.06718 -0.00030 -0.00634 0.00025 -0.00611 -0.07329 D100 -0.18626 -0.00013 -0.00555 0.00312 -0.00242 -0.18869 D101 -2.22271 0.00050 -0.00481 0.01526 0.01046 -2.21225 D102 1.99102 -0.00037 -0.00514 -0.00433 -0.00948 1.98154 D103 -2.73312 0.00063 0.00459 -0.00680 -0.00221 -2.73532 D104 -0.61753 0.00063 0.00330 -0.00509 -0.00178 -0.61931 D105 1.36954 0.00002 0.00705 -0.02362 -0.01654 1.35300 D106 1.46869 0.00034 0.00650 -0.01072 -0.00424 1.46445 D107 -2.69891 0.00034 0.00520 -0.00902 -0.00381 -2.70272 D108 -0.71184 -0.00027 0.00895 -0.02754 -0.01857 -0.73041 D109 -0.65699 0.00014 0.00249 -0.00929 -0.00681 -0.66380 D110 1.45860 0.00013 0.00119 -0.00758 -0.00638 1.45222 D111 -2.83752 -0.00048 0.00494 -0.02611 -0.02114 -2.85866 D112 2.97777 0.00159 0.02921 -0.00369 0.02547 3.00323 D113 -1.26572 0.00206 0.03432 -0.00393 0.03033 -1.23539 D114 0.81624 0.00111 0.02781 -0.00312 0.02467 0.84091 D115 -1.07815 0.00018 0.00978 -0.01004 -0.00024 -1.07839 D116 0.96155 0.00065 0.01489 -0.01028 0.00463 0.96618 D117 3.04351 -0.00031 0.00838 -0.00947 -0.00103 3.04247 D118 0.97056 -0.00030 0.01318 -0.01904 -0.00592 0.96464 D119 3.01026 0.00017 0.01829 -0.01928 -0.00106 3.00921 D120 -1.19096 -0.00078 0.01178 -0.01847 -0.00672 -1.19768 D121 0.53553 0.00077 0.00236 0.02055 0.02289 0.55842 D122 -1.58147 0.00036 0.00138 0.01199 0.01337 -1.56810 D123 2.68698 0.00087 0.00100 0.02545 0.02644 2.71341 D124 2.57165 0.00019 0.00102 0.00858 0.00957 2.58122 D125 0.45464 -0.00021 0.00004 0.00002 0.00005 0.45469 D126 -1.56010 0.00030 -0.00033 0.01348 0.01312 -1.54697 D127 -1.62098 0.00035 -0.00088 0.02444 0.02360 -1.59739 D128 2.54520 -0.00006 -0.00186 0.01589 0.01408 2.55927 D129 0.53046 0.00045 -0.00223 0.02934 0.02715 0.55761 D130 -3.02510 0.00058 0.01672 -0.01108 0.00565 -3.01944 D131 1.16437 0.00094 0.01232 -0.00698 0.00531 1.16967 D132 -0.93110 0.00066 0.01539 -0.00575 0.00961 -0.92149 D133 1.17838 -0.00047 0.00995 -0.01530 -0.00537 1.17301 D134 -0.91534 -0.00011 0.00554 -0.01120 -0.00572 -0.92106 D135 -3.01081 -0.00039 0.00862 -0.00997 -0.00141 -3.01222 D136 -0.90606 0.00006 0.01286 -0.01467 -0.00180 -0.90786 D137 -2.99978 0.00042 0.00845 -0.01057 -0.00215 -3.00193 D138 1.18794 0.00014 0.01153 -0.00934 0.00216 1.19010 D139 -1.23335 0.00142 -0.01581 0.03496 0.01916 -1.21419 D140 2.78135 0.00167 -0.00903 0.03087 0.02181 2.80316 D141 0.76113 0.00101 -0.01288 0.03170 0.01883 0.77996 D142 0.80784 0.00066 -0.01898 0.03592 0.01698 0.82482 D143 -1.46064 0.00091 -0.01220 0.03183 0.01963 -1.44101 D144 2.80233 0.00026 -0.01605 0.03266 0.01665 2.81898 D145 2.92479 -0.00011 -0.02240 0.02715 0.00475 2.92954 D146 0.65630 0.00013 -0.01562 0.02306 0.00740 0.66371 D147 -1.36391 -0.00052 -0.01947 0.02389 0.00442 -1.35949 D148 0.20131 0.00213 0.03308 -0.00038 0.03266 0.23397 D149 -2.92743 -0.00226 -0.03397 -0.00739 -0.04127 -2.96870 D150 2.48006 0.00229 0.03349 -0.00174 0.03166 2.51172 D151 -0.64868 -0.00210 -0.03356 -0.00875 -0.04228 -0.69095 D152 -1.75427 0.00236 0.03143 0.00413 0.03550 -1.71877 D153 1.40018 -0.00203 -0.03562 -0.00287 -0.03843 1.36175 D154 3.13308 -0.00005 0.00446 -0.01004 -0.00560 3.12749 D155 -0.01113 -0.00023 0.00103 -0.00780 -0.00677 -0.01789 D156 -0.01555 0.00021 0.00471 -0.00203 0.00268 -0.01288 D157 3.12342 0.00003 0.00129 0.00021 0.00151 3.12493 D158 -0.02165 -0.00010 -0.00259 0.00414 0.00157 -0.02008 D159 3.12263 0.00009 0.00093 0.00184 0.00278 3.12542 D160 3.13242 -0.00026 -0.00383 0.00190 -0.00192 3.13050 D161 -0.00648 -0.00007 -0.00031 -0.00040 -0.00070 -0.00719 Item Value Threshold Converged? Maximum Force 0.007585 0.002500 NO RMS Force 0.001317 0.001667 YES Maximum Displacement 0.377564 0.010000 NO RMS Displacement 0.048490 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.388905 2.898578 -0.683855 2 15 0 -1.732790 0.731048 -2.251972 3 8 0 -1.625466 1.985561 -1.210414 4 8 0 0.437707 1.854287 0.197088 5 8 0 -3.170141 0.129573 -1.856487 6 8 0 0.572089 3.073812 -1.968484 7 8 0 -0.643307 -0.292759 -1.682837 8 8 0 -2.222691 -2.219681 -0.597022 9 8 0 3.842597 -0.431154 3.723287 10 8 0 3.389001 2.170183 3.461657 11 8 0 -3.810107 -0.621827 2.321930 12 8 0 -4.450028 -3.515477 0.308365 13 8 0 -6.563922 0.841629 0.427234 14 8 0 2.653548 -0.022325 0.695140 15 8 0 -4.913934 -0.777935 -0.878437 16 8 0 -0.871090 4.123209 -0.023905 17 8 0 -1.665632 1.111219 -3.669374 18 8 0 -7.006152 -0.654207 2.038572 19 8 0 5.593687 0.783088 -0.022359 20 8 0 6.889930 -2.625910 -2.768697 21 7 0 4.602994 -1.278018 0.305463 22 7 0 6.204919 -0.957404 -1.363657 23 6 0 1.760173 2.210186 0.664944 24 6 0 -3.650159 -0.202954 -0.565172 25 6 0 3.679423 -0.772927 1.324958 26 6 0 2.302517 1.090728 1.522392 27 6 0 -2.730903 -1.166616 0.210183 28 6 0 4.271392 0.094650 2.477491 29 6 0 3.607614 1.471014 2.250972 30 6 0 -3.478233 -1.693047 1.452125 31 6 0 -4.808502 -2.339999 1.047493 32 6 0 -5.650782 -1.393137 0.181617 33 6 0 -6.460864 -0.367257 1.003154 34 6 0 5.465226 -0.387380 -0.349122 35 6 0 6.162938 -2.281997 -1.852964 36 6 0 4.470465 -2.582006 -0.137942 37 6 0 5.194833 -3.106366 -1.148337 38 1 0 0.143958 3.552984 -2.697209 39 1 0 -0.991606 -1.212718 -1.666351 40 1 0 -2.932807 -2.885468 -0.691565 41 1 0 4.560698 -0.970018 4.084754 42 1 0 3.525704 3.112874 3.290967 43 1 0 -2.992862 -0.214265 2.650494 44 1 0 -5.261188 -4.004232 0.098315 45 1 0 -6.079866 0.815883 -0.421049 46 1 0 6.852901 -0.330519 -1.826284 47 1 0 1.689310 3.125010 1.265246 48 1 0 2.417816 2.373411 -0.193732 49 1 0 -3.787160 0.716345 0.016395 50 1 0 3.253764 -1.667331 1.795934 51 1 0 1.553247 0.801647 2.273539 52 1 0 -1.855764 -0.592650 0.532895 53 1 0 5.359799 0.168674 2.426384 54 1 0 4.253041 2.025941 1.565255 55 1 0 -2.857737 -2.454561 1.942589 56 1 0 -5.384181 -2.588253 1.944905 57 1 0 -6.403480 -1.995488 -0.343358 58 1 0 3.733999 -3.166493 0.400440 59 1 0 5.072916 -4.134817 -1.456619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1362425 0.0454019 0.0441700 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5077.0287518830 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19240666 A.U. after 12 cycles Convg = 0.9836D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004422369 RMS 0.000801644 Step number 13 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.36D-01 RLast= 4.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00428 0.00470 0.00710 0.00778 Eigenvalues --- 0.00866 0.01046 0.01272 0.01287 0.01322 Eigenvalues --- 0.01336 0.01344 0.01406 0.02056 0.02430 Eigenvalues --- 0.02463 0.02583 0.02624 0.02656 0.02666 Eigenvalues --- 0.02731 0.02791 0.02850 0.02920 0.03142 Eigenvalues --- 0.03225 0.03345 0.03429 0.03648 0.03942 Eigenvalues --- 0.04298 0.04392 0.04726 0.04884 0.04971 Eigenvalues --- 0.05052 0.05141 0.05205 0.05276 0.05319 Eigenvalues --- 0.05335 0.05400 0.05419 0.05464 0.05608 Eigenvalues --- 0.05689 0.05724 0.05821 0.05962 0.06055 Eigenvalues --- 0.06080 0.06253 0.06572 0.06635 0.07001 Eigenvalues --- 0.07023 0.07552 0.07786 0.08256 0.08664 Eigenvalues --- 0.09920 0.10023 0.10901 0.11463 0.11624 Eigenvalues --- 0.13223 0.13778 0.13852 0.13904 0.14739 Eigenvalues --- 0.15104 0.15567 0.15662 0.15684 0.15881 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16010 0.16025 0.16065 0.16231 0.16345 Eigenvalues --- 0.16661 0.17168 0.17797 0.18054 0.19640 Eigenvalues --- 0.19853 0.20364 0.20699 0.21529 0.21632 Eigenvalues --- 0.21918 0.22078 0.22409 0.22486 0.23014 Eigenvalues --- 0.23770 0.24272 0.24531 0.24721 0.25004 Eigenvalues --- 0.25056 0.25174 0.25397 0.25580 0.26074 Eigenvalues --- 0.26889 0.27050 0.27128 0.27356 0.27774 Eigenvalues --- 0.27983 0.33611 0.33708 0.33928 0.34037 Eigenvalues --- 0.34282 0.34304 0.34396 0.34423 0.34445 Eigenvalues --- 0.34453 0.34570 0.36442 0.37014 0.37417 Eigenvalues --- 0.37911 0.38402 0.38734 0.39028 0.41080 Eigenvalues --- 0.41402 0.41453 0.41992 0.43668 0.45787 Eigenvalues --- 0.48498 0.48805 0.50030 0.51197 0.51241 Eigenvalues --- 0.51347 0.51363 0.51400 0.51633 0.53488 Eigenvalues --- 0.55181 0.57119 0.57825 0.61028 0.62001 Eigenvalues --- 0.63094 0.67278 0.76903 0.77105 0.79920 Eigenvalues --- 0.91736 0.92933 0.93242 0.94182 0.94777 Eigenvalues --- 0.95041 0.96013 0.97392 0.98215 1.00580 Eigenvalues --- 1.029611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.423 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.66669 0.22588 -0.01262 0.05536 -0.02079 DIIS coeff's: 0.04539 0.04009 Cosine: 0.719 > 0.560 Length: 1.052 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.07877545 RMS(Int)= 0.00103157 Iteration 2 RMS(Cart)= 0.00226298 RMS(Int)= 0.00005892 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00005892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07041 0.00070 0.00107 -0.00191 -0.00084 3.06957 R2 3.01759 0.00075 0.00094 -0.00154 -0.00060 3.01699 R3 3.04972 -0.00058 0.00071 -0.00247 -0.00176 3.04796 R4 2.78230 0.00036 0.00020 -0.00050 -0.00030 2.78200 R5 3.08793 0.00146 -0.00034 0.00242 0.00207 3.09000 R6 3.03779 0.00002 -0.00025 0.00258 0.00233 3.04012 R7 3.02301 -0.00051 0.00267 -0.00845 -0.00577 3.01724 R8 2.77608 0.00036 0.00021 -0.00035 -0.00014 2.77593 R9 2.73487 0.00052 0.00068 -0.00052 0.00016 2.73503 R10 2.67814 -0.00152 0.00142 -0.00486 -0.00344 2.67470 R11 1.83600 0.00115 0.00049 0.00066 0.00115 1.83714 R12 1.85916 0.00153 -0.00226 0.00962 0.00736 1.86652 R13 2.68501 0.00012 -0.00078 0.00175 0.00097 2.68598 R14 1.84814 0.00013 -0.00115 0.00209 0.00094 1.84908 R15 2.68071 0.00148 0.00134 -0.00568 -0.00434 2.67637 R16 1.82894 -0.00030 0.00008 -0.00076 -0.00067 1.82827 R17 2.67407 -0.00203 -0.00046 -0.00286 -0.00332 2.67075 R18 1.82873 0.00008 0.00027 -0.00111 -0.00084 1.82790 R19 2.68195 -0.00037 -0.00094 0.00362 0.00267 2.68463 R20 1.83406 -0.00031 0.00003 -0.00052 -0.00048 1.83357 R21 2.71000 0.00046 -0.00042 -0.00287 -0.00328 2.70672 R22 1.83312 -0.00008 -0.00018 0.00029 0.00011 1.83323 R23 2.53795 0.00070 0.00062 0.00112 0.00174 2.53969 R24 1.84629 0.00090 0.00084 -0.00012 0.00072 1.84701 R25 2.68081 -0.00103 -0.00032 -0.00066 -0.00099 2.67982 R26 2.70334 -0.00058 -0.00048 0.00392 0.00346 2.70679 R27 2.68970 0.00056 -0.00031 0.00051 0.00026 2.68996 R28 2.70246 0.00040 0.00044 0.00107 0.00152 2.70398 R29 2.27692 -0.00023 0.00035 -0.00215 -0.00180 2.27512 R30 2.30924 -0.00009 0.00004 -0.00137 -0.00134 2.30790 R31 2.30311 -0.00009 -0.00004 -0.00069 -0.00073 2.30238 R32 2.76925 -0.00101 -0.00004 0.00051 0.00047 2.76972 R33 2.64910 0.00030 0.00028 0.00178 0.00207 2.65117 R34 2.61477 0.00074 0.00040 -0.00030 0.00010 2.61486 R35 2.60574 0.00105 0.00044 0.00091 0.00135 2.60709 R36 2.66962 0.00065 0.00066 -0.00051 0.00015 2.66977 R37 1.91496 0.00078 0.00034 0.00121 0.00154 1.91651 R38 2.85501 -0.00012 0.00008 -0.00171 -0.00163 2.85339 R39 2.07206 -0.00010 0.00026 -0.00114 -0.00088 2.07118 R40 2.06704 0.00018 -0.00005 0.00032 0.00027 2.06730 R41 2.91217 -0.00140 -0.00012 -0.00696 -0.00706 2.90511 R42 2.07190 0.00051 0.00032 -0.00032 -0.00000 2.07190 R43 2.94667 -0.00044 -0.00112 0.00805 0.00690 2.95357 R44 2.07264 -0.00029 -0.00014 0.00008 -0.00005 2.07259 R45 2.91454 -0.00017 0.00065 -0.00393 -0.00324 2.91130 R46 2.07801 -0.00001 -0.00007 0.00013 0.00006 2.07807 R47 2.91413 -0.00010 -0.00035 -0.00186 -0.00221 2.91193 R48 2.06962 0.00015 0.00034 0.00136 0.00170 2.07132 R49 2.91918 -0.00038 -0.00054 -0.00315 -0.00370 2.91548 R50 2.06380 0.00009 -0.00076 0.00490 0.00414 2.06795 R51 2.06554 0.00100 0.00132 -0.00498 -0.00366 2.06188 R52 2.89806 -0.00071 0.00078 -0.00726 -0.00653 2.89153 R53 2.07481 0.00025 0.00065 -0.00078 -0.00014 2.07467 R54 2.90042 0.00083 0.00076 0.00217 0.00291 2.90334 R55 2.06870 -0.00002 -0.00011 0.00127 0.00116 2.06986 R56 2.91752 0.00027 0.00087 -0.00045 0.00042 2.91795 R57 2.07438 0.00031 -0.00002 -0.00012 -0.00014 2.07424 R58 2.74714 0.00141 0.00065 0.00161 0.00226 2.74940 R59 2.54977 -0.00030 0.00002 -0.00106 -0.00105 2.54872 R60 2.04742 0.00073 0.00044 0.00113 0.00157 2.04899 R61 2.04196 0.00076 0.00036 0.00148 0.00184 2.04380 A1 1.77753 -0.00060 0.00121 -0.00819 -0.00697 1.77056 A2 1.82992 -0.00002 -0.00027 0.00004 -0.00022 1.82970 A3 1.94272 0.00044 -0.00045 0.00200 0.00154 1.94426 A4 1.77410 -0.00009 -0.00053 0.00085 0.00032 1.77442 A5 2.05579 0.00008 -0.00016 0.00195 0.00179 2.05757 A6 2.05048 0.00006 0.00029 0.00184 0.00212 2.05260 A7 1.76111 0.00148 0.00327 -0.00806 -0.00477 1.75634 A8 1.79245 0.00016 -0.00485 0.01220 0.00734 1.79979 A9 1.99689 -0.00044 0.00116 -0.00225 -0.00109 1.99580 A10 1.85664 -0.00339 -0.00206 -0.00174 -0.00379 1.85284 A11 1.95528 0.00128 0.00094 -0.00027 0.00069 1.95597 A12 2.06890 0.00078 0.00133 -0.00042 0.00090 2.06980 A13 2.32947 -0.00114 0.00781 -0.02155 -0.01374 2.31573 A14 2.08352 0.00009 0.00157 -0.00474 -0.00317 2.08035 A15 2.23294 -0.00442 -0.00358 -0.00017 -0.00375 2.22918 A16 1.96947 -0.00001 0.00038 -0.00272 -0.00233 1.96714 A17 1.94261 0.00108 0.00070 -0.00015 0.00055 1.94316 A18 1.87524 0.00097 0.00077 0.00603 0.00680 1.88204 A19 1.88608 0.00124 -0.00190 0.01553 0.01363 1.89971 A20 1.88450 -0.00019 -0.00007 0.00023 0.00016 1.88466 A21 1.90449 -0.00068 -0.00097 0.00373 0.00276 1.90725 A22 1.89185 0.00246 0.00370 -0.00706 -0.00336 1.88849 A23 1.88660 -0.00080 -0.00264 0.00479 0.00215 1.88875 A24 1.90963 -0.00027 -0.00148 0.00829 0.00678 1.91641 A25 2.05797 -0.00094 0.00139 -0.01198 -0.01019 2.04778 A26 2.08692 -0.00236 -0.00020 -0.00346 -0.00364 2.08328 A27 2.07990 0.00166 0.00013 0.00256 0.00271 2.08261 A28 2.10368 0.00070 0.00044 -0.00023 0.00023 2.10391 A29 2.24786 -0.00001 0.00032 0.00073 0.00105 2.24891 A30 2.00775 -0.00009 -0.00042 0.00033 -0.00009 2.00766 A31 2.02742 0.00009 0.00011 -0.00117 -0.00107 2.02635 A32 1.90634 -0.00041 -0.00002 -0.00271 -0.00273 1.90361 A33 1.89981 0.00029 -0.00027 0.00071 0.00044 1.90025 A34 1.90956 -0.00008 0.00019 -0.00049 -0.00031 1.90925 A35 1.90783 -0.00022 -0.00033 0.00126 0.00094 1.90876 A36 1.91800 0.00045 0.00107 -0.00204 -0.00097 1.91703 A37 1.92212 -0.00004 -0.00065 0.00325 0.00259 1.92471 A38 1.76703 0.00125 0.00326 -0.00938 -0.00624 1.76079 A39 1.98572 -0.00375 -0.00273 -0.00122 -0.00403 1.98169 A40 1.90594 0.00196 -0.00196 0.01334 0.01138 1.91732 A41 1.96900 0.00075 -0.00353 0.00911 0.00586 1.97487 A42 1.92251 0.00044 0.00047 0.00920 0.00965 1.93216 A43 1.90919 -0.00043 0.00427 -0.01895 -0.01473 1.89446 A44 1.90632 -0.00027 -0.00258 0.01024 0.00769 1.91400 A45 1.88419 0.00066 0.00178 -0.01167 -0.00988 1.87431 A46 1.91927 -0.00000 0.00091 -0.00026 0.00069 1.91996 A47 2.05638 -0.00161 -0.00118 -0.00061 -0.00177 2.05461 A48 1.83616 0.00112 0.00207 -0.00672 -0.00468 1.83148 A49 1.85840 0.00017 -0.00088 0.00927 0.00841 1.86681 A50 1.91390 -0.00029 -0.00054 -0.00079 -0.00133 1.91256 A51 1.83111 -0.00017 -0.00069 -0.00248 -0.00315 1.82796 A52 1.93657 0.00006 0.00040 -0.00302 -0.00264 1.93393 A53 1.97053 0.00017 -0.00080 0.00794 0.00717 1.97769 A54 1.91545 -0.00003 0.00076 -0.00190 -0.00113 1.91433 A55 1.89517 0.00026 0.00080 0.00017 0.00094 1.89611 A56 1.97250 -0.00206 -0.00632 0.00470 -0.00172 1.97078 A57 1.95829 0.00241 0.00429 -0.00859 -0.00393 1.95436 A58 1.84420 -0.00000 0.00392 0.00438 0.00826 1.85246 A59 1.90667 -0.00014 -0.00214 -0.00243 -0.00427 1.90239 A60 1.87255 0.00071 0.00471 -0.01180 -0.00725 1.86529 A61 1.90588 -0.00098 -0.00475 0.01436 0.00963 1.91551 A62 1.90512 0.00013 0.00292 -0.01425 -0.01128 1.89383 A63 1.90619 0.00055 0.00154 -0.01082 -0.00930 1.89689 A64 1.94708 0.00009 0.00067 0.00164 0.00231 1.94939 A65 1.79694 -0.00064 -0.00223 0.00439 0.00202 1.79896 A66 1.96218 -0.00008 -0.00094 0.00394 0.00297 1.96516 A67 1.94012 -0.00007 -0.00211 0.01443 0.01237 1.95249 A68 1.97715 0.00017 0.00039 0.00709 0.00745 1.98460 A69 1.96184 -0.00026 -0.00078 0.00017 -0.00057 1.96128 A70 1.95748 -0.00015 -0.00201 0.01212 0.01012 1.96760 A71 1.78563 0.00014 -0.00056 -0.00506 -0.00568 1.77995 A72 1.90551 -0.00020 0.00106 -0.00719 -0.00614 1.89937 A73 1.86566 0.00033 0.00216 -0.00982 -0.00769 1.85797 A74 1.92756 0.00044 -0.00234 0.01211 0.00975 1.93731 A75 1.85176 -0.00013 0.00063 -0.00332 -0.00268 1.84908 A76 1.96263 -0.00016 -0.00066 0.00202 0.00138 1.96401 A77 1.93039 -0.00023 0.00176 -0.00952 -0.00763 1.92275 A78 1.89933 0.00017 0.00122 -0.00309 -0.00193 1.89740 A79 1.89177 -0.00011 -0.00061 0.00134 0.00069 1.89246 A80 1.83894 -0.00095 0.00058 -0.00559 -0.00504 1.83390 A81 1.93059 0.00057 0.00337 -0.00376 -0.00044 1.93015 A82 1.94774 0.00002 -0.00165 0.00877 0.00711 1.95485 A83 1.94402 0.00059 0.00129 -0.00620 -0.00472 1.93930 A84 1.91296 -0.00019 -0.00037 -0.00404 -0.00441 1.90855 A85 1.88998 -0.00005 -0.00323 0.01028 0.00701 1.89699 A86 1.98320 -0.00048 0.00379 -0.00898 -0.00506 1.97814 A87 1.95945 0.00078 -0.00049 0.00199 0.00141 1.96086 A88 1.80787 0.00003 0.00030 0.00050 0.00078 1.80865 A89 1.97978 -0.00029 -0.00345 0.01025 0.00679 1.98656 A90 1.88344 -0.00004 -0.00058 0.00160 0.00098 1.88442 A91 1.83311 0.00003 0.00049 -0.00615 -0.00562 1.82750 A92 2.15094 -0.00007 -0.00053 0.00370 0.00316 2.15411 A93 1.99346 0.00022 -0.00089 0.00318 0.00228 1.99574 A94 2.13707 -0.00022 0.00157 -0.00972 -0.00814 2.12892 A95 2.15118 -0.00123 -0.00031 -0.00060 -0.00089 2.15028 A96 2.13686 0.00172 0.00092 0.00065 0.00158 2.13844 A97 1.99420 -0.00045 -0.00038 -0.00066 -0.00102 1.99318 A98 2.10262 0.00009 0.00003 0.00066 0.00068 2.10330 A99 2.21607 -0.00004 0.00013 0.00043 0.00056 2.21663 A100 1.96450 -0.00005 -0.00016 -0.00110 -0.00126 1.96324 A101 2.15891 -0.00025 0.00002 0.00003 0.00005 2.15895 A102 1.99793 0.00014 0.00039 -0.00411 -0.00372 1.99421 A103 2.12631 0.00011 -0.00042 0.00412 0.00369 2.13001 A104 2.09452 0.00009 -0.00003 0.00095 0.00093 2.09545 A105 2.06756 -0.00011 0.00006 -0.00213 -0.00207 2.06548 A106 2.12111 0.00002 -0.00004 0.00117 0.00113 2.12223 D1 -1.19960 -0.00136 0.02081 -0.07552 -0.05470 -1.25430 D2 0.64357 -0.00166 0.02059 -0.07733 -0.05674 0.58683 D3 2.87787 -0.00131 0.02048 -0.07373 -0.05325 2.82462 D4 2.95285 0.00056 -0.01454 0.04779 0.03325 2.98610 D5 1.06628 0.00077 -0.01448 0.04985 0.03538 1.10166 D6 -1.20065 0.00072 -0.01430 0.04528 0.03098 -1.16967 D7 1.10415 0.00079 -0.00857 0.02929 0.02072 1.12487 D8 2.94986 0.00011 -0.00750 0.02078 0.01328 2.96314 D9 -1.06308 0.00019 -0.00795 0.02540 0.01745 -1.04563 D10 2.84187 -0.00144 -0.01056 0.02802 0.01747 2.85933 D11 0.92653 0.00166 -0.00797 0.02887 0.02090 0.94744 D12 -1.33891 0.00083 -0.00669 0.02143 0.01473 -1.32418 D13 -0.87788 0.00057 0.00553 -0.00806 -0.00254 -0.88042 D14 0.98711 0.00030 0.00088 0.00168 0.00256 0.98967 D15 -3.00965 -0.00041 0.00169 -0.00045 0.00125 -3.00840 D16 2.36859 -0.00161 0.02855 -0.10144 -0.07290 2.29569 D17 0.52613 -0.00221 0.02739 -0.09659 -0.06919 0.45694 D18 -1.69423 -0.00152 0.02690 -0.09432 -0.06741 -1.76164 D19 3.09627 -0.00046 0.00554 -0.02159 -0.01605 3.08023 D20 1.01438 -0.00013 0.00611 -0.02195 -0.01584 0.99854 D21 -1.08678 -0.00021 0.00695 -0.02604 -0.01909 -1.10587 D22 -3.06099 0.00274 0.00016 0.04159 0.04164 -3.01935 D23 -0.94383 0.00257 -0.00338 0.04596 0.04273 -0.90110 D24 1.19448 0.00087 -0.00119 0.03052 0.02930 1.22378 D25 -1.37217 0.00061 -0.06189 0.11870 0.05681 -1.31536 D26 0.79319 0.00071 -0.06586 0.11233 0.04672 0.83991 D27 2.86844 0.00084 -0.06609 0.12775 0.06139 2.92983 D28 1.73432 0.00039 -0.01682 0.06347 0.04665 1.78097 D29 -2.59643 -0.00001 -0.01707 0.05573 0.03864 -2.55779 D30 -0.44475 0.00034 -0.01822 0.06758 0.04937 -0.39538 D31 -1.74848 -0.00012 0.02518 -0.08423 -0.05908 -1.80756 D32 2.52114 -0.00024 0.02619 -0.08258 -0.05637 2.46477 D33 0.41832 -0.00037 0.02539 -0.07867 -0.05325 0.36507 D34 -1.11064 -0.00031 0.01103 -0.04381 -0.03273 -1.14337 D35 3.07997 -0.00020 0.00981 -0.03703 -0.02729 3.05269 D36 1.01473 0.00011 0.01048 -0.03769 -0.02720 0.98753 D37 3.05325 -0.00017 -0.00856 0.02915 0.02054 3.07379 D38 -1.12702 0.00027 -0.00473 0.01635 0.01168 -1.11535 D39 0.97836 0.00061 -0.00758 0.03271 0.02512 1.00349 D40 -3.08651 0.00145 -0.00612 0.03930 0.03327 -3.05324 D41 -0.00655 0.00040 0.00782 -0.01207 -0.00433 -0.01088 D42 -2.50420 0.00159 0.00572 0.02232 0.02804 -2.47616 D43 -0.24850 -0.00018 0.00375 0.02040 0.02410 -0.22440 D44 1.77232 0.00039 0.00421 0.02476 0.02894 1.80126 D45 2.67141 0.00021 -0.00167 0.00337 0.00166 2.67307 D46 0.55047 0.00026 -0.00005 -0.00420 -0.00430 0.54616 D47 -1.49293 0.00002 -0.00080 -0.00150 -0.00234 -1.49528 D48 3.01336 -0.00253 0.00000 -0.00262 -0.00262 3.01074 D49 0.88452 0.00080 0.00300 0.00012 0.00317 0.88769 D50 -1.25436 0.00049 -0.00038 0.01147 0.01101 -1.24335 D51 -0.82417 0.00017 0.00975 -0.01925 -0.00962 -0.83378 D52 1.45183 0.00004 0.00781 -0.01102 -0.00328 1.44855 D53 -2.86294 0.00044 0.00834 -0.01705 -0.00878 -2.87173 D54 1.24715 -0.00026 0.00127 -0.01069 -0.00949 1.23766 D55 -0.90984 0.00032 0.00180 -0.00312 -0.00125 -0.91109 D56 -2.97649 0.00021 0.00214 -0.00957 -0.00744 -2.98393 D57 -1.72498 -0.00032 -0.00163 -0.00321 -0.00490 -1.72988 D58 2.40122 0.00025 -0.00109 0.00436 0.00334 2.40455 D59 0.33456 0.00015 -0.00076 -0.00209 -0.00285 0.33171 D60 0.13676 -0.00078 -0.00580 0.01698 0.01115 0.14791 D61 -3.05078 0.00034 0.00136 0.00248 0.00382 -3.04696 D62 3.10655 -0.00062 -0.00291 0.00967 0.00674 3.11329 D63 -0.08100 0.00050 0.00425 -0.00484 -0.00059 -0.08159 D64 3.04173 -0.00041 0.00092 -0.00668 -0.00579 3.03595 D65 -0.10825 -0.00029 0.00057 -0.00302 -0.00248 -0.11073 D66 0.07127 -0.00018 -0.00196 0.00119 -0.00077 0.07050 D67 -3.07872 -0.00006 -0.00231 0.00486 0.00255 -3.07617 D68 -3.13603 0.00049 0.00256 -0.00620 -0.00367 -3.13970 D69 0.05109 -0.00053 -0.00454 0.00821 0.00367 0.05476 D70 -0.01445 0.00046 0.00348 -0.01313 -0.00967 -0.02412 D71 -3.11051 -0.00056 -0.00361 0.00128 -0.00233 -3.11284 D72 3.13794 0.00011 0.00016 0.00013 0.00028 3.13822 D73 -0.00479 0.00016 0.00205 -0.00685 -0.00480 -0.00960 D74 0.01654 0.00014 -0.00077 0.00711 0.00633 0.02287 D75 -3.12619 0.00019 0.00112 0.00013 0.00124 -3.12495 D76 1.26838 0.00002 0.00918 -0.03165 -0.02249 1.24589 D77 -2.97991 -0.00027 0.00747 -0.03040 -0.02290 -3.00281 D78 -0.86312 0.00015 0.00853 -0.02615 -0.01763 -0.88074 D79 -2.93789 0.00000 0.00864 -0.03164 -0.02302 -2.96091 D80 -0.90300 -0.00029 0.00694 -0.03039 -0.02343 -0.92643 D81 1.21380 0.00013 0.00799 -0.02615 -0.01816 1.19564 D82 -0.82657 0.00010 0.00830 -0.02811 -0.01983 -0.84640 D83 1.20833 -0.00020 0.00660 -0.02687 -0.02024 1.18809 D84 -2.95806 0.00023 0.00765 -0.02262 -0.01497 -2.97303 D85 -0.73912 0.00107 -0.00939 0.00039 -0.00912 -0.74824 D86 -2.93251 -0.00047 -0.00967 0.01009 0.00054 -2.93197 D87 1.28668 0.00037 -0.00548 0.00097 -0.00453 1.28214 D88 1.26122 0.00069 -0.00942 -0.00625 -0.01583 1.24539 D89 -0.93217 -0.00085 -0.00970 0.00345 -0.00616 -0.93834 D90 -2.99617 -0.00001 -0.00550 -0.00567 -0.01124 -3.00741 D91 -2.87564 0.00147 -0.00811 -0.00193 -0.01017 -2.88581 D92 1.21415 -0.00007 -0.00839 0.00777 -0.00051 1.21364 D93 -0.84984 0.00077 -0.00420 -0.00135 -0.00558 -0.85542 D94 1.87161 0.00030 -0.00423 -0.04325 -0.04746 1.82415 D95 -0.15195 -0.00006 -0.00613 -0.02704 -0.03314 -0.18510 D96 -2.24135 0.00046 -0.00187 -0.04886 -0.05070 -2.29205 D97 -2.24351 -0.00071 -0.00699 -0.03983 -0.04681 -2.29033 D98 2.01611 -0.00107 -0.00888 -0.02362 -0.03250 1.98361 D99 -0.07329 -0.00055 -0.00462 -0.04545 -0.05005 -0.12334 D100 -0.18869 -0.00012 -0.00574 -0.04187 -0.04760 -0.23629 D101 -2.21225 -0.00048 -0.00764 -0.02566 -0.03329 -2.24554 D102 1.98154 0.00003 -0.00338 -0.04749 -0.05084 1.93070 D103 -2.73532 -0.00032 -0.00345 -0.01043 -0.01386 -2.74919 D104 -0.61931 -0.00045 -0.00456 -0.00979 -0.01434 -0.63365 D105 1.35300 -0.00010 -0.00195 -0.02600 -0.02792 1.32508 D106 1.46445 0.00005 -0.00193 -0.01221 -0.01413 1.45032 D107 -2.70272 -0.00009 -0.00303 -0.01157 -0.01461 -2.71733 D108 -0.73041 0.00027 -0.00042 -0.02778 -0.02819 -0.75859 D109 -0.66380 -0.00021 -0.00296 -0.01517 -0.01813 -0.68193 D110 1.45222 -0.00035 -0.00407 -0.01453 -0.01860 1.43361 D111 -2.85866 0.00001 -0.00146 -0.03074 -0.03218 -2.89084 D112 3.00323 0.00098 0.01041 0.01225 0.02261 3.02584 D113 -1.23539 0.00095 0.01084 0.00977 0.02057 -1.21481 D114 0.84091 0.00078 0.01194 0.00381 0.01571 0.85662 D115 -1.07839 -0.00005 0.00396 0.01026 0.01433 -1.06406 D116 0.96618 -0.00008 0.00440 0.00777 0.01229 0.97847 D117 3.04247 -0.00025 0.00550 0.00181 0.00743 3.04990 D118 0.96464 0.00017 0.00578 0.00287 0.00863 0.97327 D119 3.00921 0.00013 0.00622 0.00039 0.00659 3.01580 D120 -1.19768 -0.00003 0.00732 -0.00557 0.00172 -1.19596 D121 0.55842 0.00030 0.00277 0.04743 0.05020 0.60862 D122 -1.56810 0.00015 0.00305 0.04201 0.04511 -1.52300 D123 2.71341 0.00018 0.00127 0.05593 0.05719 2.77060 D124 2.58122 0.00036 0.00566 0.02877 0.03446 2.61568 D125 0.45469 0.00021 0.00594 0.02334 0.02936 0.48405 D126 -1.54697 0.00024 0.00416 0.03727 0.04145 -1.50553 D127 -1.59739 -0.00015 0.00230 0.04315 0.04545 -1.55193 D128 2.55927 -0.00030 0.00258 0.03772 0.04035 2.59963 D129 0.55761 -0.00027 0.00079 0.05164 0.05244 0.61005 D130 -3.01944 0.00083 0.01302 -0.03685 -0.02380 -3.04324 D131 1.16967 0.00040 0.00786 -0.02554 -0.01769 1.15198 D132 -0.92149 0.00021 0.01121 -0.03178 -0.02057 -0.94205 D133 1.17301 0.00051 0.01446 -0.04418 -0.02972 1.14329 D134 -0.92106 0.00008 0.00930 -0.03288 -0.02362 -0.94467 D135 -3.01222 -0.00011 0.01265 -0.03911 -0.02649 -3.03871 D136 -0.90786 0.00051 0.01229 -0.03561 -0.02331 -0.93117 D137 -3.00193 0.00007 0.00713 -0.02430 -0.01720 -3.01913 D138 1.19010 -0.00011 0.01048 -0.03054 -0.02008 1.17002 D139 -1.21419 0.00062 -0.02060 0.05515 0.03458 -1.17962 D140 2.80316 0.00021 -0.02016 0.05111 0.03094 2.83410 D141 0.77996 0.00036 -0.01847 0.05181 0.03335 0.81332 D142 0.82482 0.00017 -0.01686 0.04202 0.02517 0.84999 D143 -1.44101 -0.00024 -0.01642 0.03797 0.02153 -1.41948 D144 2.81898 -0.00009 -0.01473 0.03867 0.02394 2.84292 D145 2.92954 0.00026 -0.01854 0.03988 0.02134 2.95088 D146 0.66371 -0.00014 -0.01811 0.03584 0.01771 0.68141 D147 -1.35949 0.00001 -0.01641 0.03654 0.02012 -1.33937 D148 0.23397 0.00086 -0.00580 0.01075 0.00487 0.23884 D149 -2.96870 -0.00018 0.00799 -0.03964 -0.03168 -3.00038 D150 2.51172 0.00063 -0.00400 0.00914 0.00518 2.51690 D151 -0.69095 -0.00040 0.00978 -0.04124 -0.03137 -0.72233 D152 -1.71877 0.00045 -0.00620 0.01264 0.00640 -1.71237 D153 1.36175 -0.00058 0.00758 -0.03775 -0.03015 1.33160 D154 3.12749 0.00027 0.00282 -0.00541 -0.00260 3.12489 D155 -0.01789 0.00002 0.00221 -0.00792 -0.00572 -0.02362 D156 -0.01288 0.00020 0.00078 0.00211 0.00289 -0.00999 D157 3.12493 -0.00005 0.00017 -0.00040 -0.00023 3.12469 D158 -0.02008 -0.00017 -0.00073 0.00023 -0.00050 -0.02058 D159 3.12542 0.00009 -0.00010 0.00283 0.00274 3.12815 D160 3.13050 -0.00030 -0.00036 -0.00366 -0.00403 3.12647 D161 -0.00719 -0.00004 0.00027 -0.00106 -0.00079 -0.00798 Item Value Threshold Converged? Maximum Force 0.004422 0.002500 NO RMS Force 0.000802 0.001667 YES Maximum Displacement 0.331564 0.010000 NO RMS Displacement 0.078404 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.385489 2.962990 -0.511599 2 15 0 -1.779919 0.942744 -2.210905 3 8 0 -1.644822 2.095063 -1.058667 4 8 0 0.435121 1.856555 0.295418 5 8 0 -3.206895 0.306103 -1.828082 6 8 0 0.553521 3.187694 -1.803592 7 8 0 -0.682677 -0.133260 -1.777804 8 8 0 -2.151820 -2.096952 -0.791277 9 8 0 3.716015 -0.663466 3.683084 10 8 0 3.419342 1.973174 3.562931 11 8 0 -3.735734 -0.799384 2.281704 12 8 0 -4.259047 -3.520124 0.018948 13 8 0 -6.564706 0.705023 0.584690 14 8 0 2.605341 -0.068369 0.700729 15 8 0 -4.890253 -0.738258 -0.897381 16 8 0 -0.834749 4.158077 0.221354 17 8 0 -1.756008 1.456382 -3.586932 18 8 0 -6.918065 -0.949608 2.059605 19 8 0 5.555086 0.752318 0.056871 20 8 0 6.840938 -2.460602 -2.922870 21 7 0 4.547566 -1.319174 0.230295 22 7 0 6.159620 -0.891409 -1.405773 23 6 0 1.755971 2.179237 0.791357 24 6 0 -3.641614 -0.144565 -0.558732 25 6 0 3.619820 -0.875981 1.274838 26 6 0 2.283386 1.009556 1.587360 27 6 0 -2.667070 -1.126998 0.110924 28 6 0 4.212998 -0.088822 2.487835 29 6 0 3.600877 1.317841 2.323982 30 6 0 -3.363772 -1.778001 1.321400 31 6 0 -4.665482 -2.451336 0.881551 32 6 0 -5.572092 -1.465005 0.129440 33 6 0 -6.393156 -0.541918 1.055746 34 6 0 5.417932 -0.388568 -0.356785 35 6 0 6.110947 -2.177026 -1.989531 36 6 0 4.410235 -2.588090 -0.304206 37 6 0 5.135446 -3.043728 -1.346092 38 1 0 0.123922 3.724379 -2.491006 39 1 0 -1.056192 -1.047632 -1.778438 40 1 0 -2.856884 -2.754285 -0.959335 41 1 0 4.403967 -1.222494 4.070670 42 1 0 3.639927 2.907156 3.441887 43 1 0 -2.935822 -0.395753 2.654099 44 1 0 -5.050125 -4.018874 -0.239010 45 1 0 -6.107011 0.772057 -0.276311 46 1 0 6.812158 -0.236483 -1.822681 47 1 0 1.685564 3.058931 1.441313 48 1 0 2.420970 2.383826 -0.052853 49 1 0 -3.788241 0.711630 0.110245 50 1 0 3.183021 -1.798946 1.675140 51 1 0 1.532318 0.696017 2.326855 52 1 0 -1.806414 -0.539456 0.450753 53 1 0 5.306903 -0.061172 2.476709 54 1 0 4.261254 1.865649 1.649961 55 1 0 -2.699625 -2.546010 1.738997 56 1 0 -5.201042 -2.817324 1.764136 57 1 0 -6.322820 -2.046990 -0.420578 58 1 0 3.665200 -3.201484 0.190095 59 1 0 5.008529 -4.047174 -1.729107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1347506 0.0461987 0.0448257 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5091.4918566787 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19320172 A.U. after 12 cycles Convg = 0.9810D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003615815 RMS 0.000843601 Step number 14 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.39D-01 RLast= 3.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00365 0.00465 0.00756 0.00830 Eigenvalues --- 0.00871 0.00938 0.01225 0.01283 0.01322 Eigenvalues --- 0.01336 0.01345 0.01409 0.02060 0.02210 Eigenvalues --- 0.02459 0.02584 0.02610 0.02656 0.02668 Eigenvalues --- 0.02727 0.02751 0.02830 0.02859 0.03080 Eigenvalues --- 0.03190 0.03300 0.03581 0.03637 0.04040 Eigenvalues --- 0.04247 0.04317 0.04683 0.04949 0.05032 Eigenvalues --- 0.05066 0.05147 0.05204 0.05276 0.05323 Eigenvalues --- 0.05370 0.05405 0.05427 0.05471 0.05656 Eigenvalues --- 0.05688 0.05745 0.05822 0.06043 0.06079 Eigenvalues --- 0.06244 0.06357 0.06602 0.06769 0.06997 Eigenvalues --- 0.07175 0.07655 0.07895 0.08256 0.08689 Eigenvalues --- 0.09863 0.09963 0.10812 0.11604 0.12714 Eigenvalues --- 0.13316 0.13746 0.13833 0.14083 0.14759 Eigenvalues --- 0.15125 0.15609 0.15640 0.15681 0.15869 Eigenvalues --- 0.15998 0.15999 0.16002 0.16007 0.16010 Eigenvalues --- 0.16013 0.16044 0.16146 0.16251 0.16344 Eigenvalues --- 0.16885 0.17449 0.17786 0.18451 0.19660 Eigenvalues --- 0.20131 0.20452 0.20893 0.21510 0.21897 Eigenvalues --- 0.21916 0.22097 0.22405 0.22463 0.23014 Eigenvalues --- 0.23781 0.24413 0.24525 0.24693 0.25003 Eigenvalues --- 0.25040 0.25374 0.25556 0.25961 0.26145 Eigenvalues --- 0.26873 0.27067 0.27153 0.27428 0.27956 Eigenvalues --- 0.30292 0.33606 0.33923 0.33950 0.34100 Eigenvalues --- 0.34281 0.34304 0.34415 0.34435 0.34447 Eigenvalues --- 0.34498 0.34766 0.36436 0.37169 0.37404 Eigenvalues --- 0.38243 0.38463 0.38981 0.40383 0.41028 Eigenvalues --- 0.41428 0.41559 0.43090 0.43695 0.46023 Eigenvalues --- 0.48499 0.48781 0.50271 0.51196 0.51250 Eigenvalues --- 0.51352 0.51363 0.51410 0.52074 0.53057 Eigenvalues --- 0.55211 0.57055 0.58049 0.61045 0.61998 Eigenvalues --- 0.63053 0.67305 0.76635 0.77108 0.79704 Eigenvalues --- 0.91709 0.92977 0.93476 0.94089 0.94610 Eigenvalues --- 0.94965 0.96031 0.97357 0.98231 1.00580 Eigenvalues --- 1.030101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.81356 0.21724 0.00713 -0.02317 0.08685 DIIS coeff's: -0.14508 0.04984 0.26498 -0.32405 0.00497 DIIS coeff's: -0.02591 0.09335 -0.02717 0.00748 Cosine: 0.675 > 0.000 Length: 1.471 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06370115 RMS(Int)= 0.00120775 Iteration 2 RMS(Cart)= 0.00266753 RMS(Int)= 0.00010430 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00010428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010428 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06957 0.00112 0.00241 -0.00158 0.00083 3.07040 R2 3.01699 0.00136 0.00219 -0.00108 0.00111 3.01810 R3 3.04796 0.00005 0.00331 -0.00341 -0.00010 3.04786 R4 2.78200 0.00067 0.00020 -0.00003 0.00017 2.78217 R5 3.09000 0.00190 0.00258 0.00195 0.00453 3.09454 R6 3.04012 0.00315 0.00210 0.00330 0.00540 3.04553 R7 3.01724 -0.00090 0.00305 -0.00813 -0.00507 3.01216 R8 2.77593 0.00076 -0.00007 0.00027 0.00020 2.77613 R9 2.73503 0.00071 0.00227 -0.00054 0.00172 2.73675 R10 2.67470 0.00181 0.00204 -0.00227 -0.00022 2.67448 R11 1.83714 0.00072 0.00043 0.00104 0.00147 1.83862 R12 1.86652 0.00098 0.00013 0.00806 0.00819 1.87471 R13 2.68598 -0.00016 -0.00017 0.00149 0.00132 2.68730 R14 1.84908 -0.00008 0.00037 0.00068 0.00105 1.85013 R15 2.67637 0.00362 0.00090 0.00126 0.00215 2.67852 R16 1.82827 -0.00033 -0.00007 -0.00087 -0.00094 1.82733 R17 2.67075 -0.00121 0.00086 -0.00502 -0.00417 2.66658 R18 1.82790 0.00036 -0.00006 -0.00030 -0.00036 1.82754 R19 2.68463 -0.00167 -0.00034 0.00106 0.00073 2.68535 R20 1.83357 -0.00007 0.00021 -0.00079 -0.00058 1.83300 R21 2.70672 0.00168 0.00083 0.00044 0.00127 2.70799 R22 1.83323 0.00025 0.00012 0.00030 0.00042 1.83365 R23 2.53969 -0.00032 0.00052 0.00051 0.00103 2.54072 R24 1.84701 0.00043 0.00084 0.00001 0.00085 1.84786 R25 2.67982 -0.00077 0.00074 -0.00226 -0.00180 2.67802 R26 2.70679 -0.00099 0.00072 0.00153 0.00215 2.70895 R27 2.68996 0.00198 0.00228 -0.00108 0.00118 2.69114 R28 2.70398 0.00078 0.00109 -0.00126 -0.00025 2.70373 R29 2.27512 0.00132 0.00030 -0.00061 -0.00031 2.27480 R30 2.30790 0.00046 0.00061 -0.00143 -0.00082 2.30708 R31 2.30238 0.00024 -0.00026 -0.00029 -0.00055 2.30184 R32 2.76972 0.00016 0.00146 0.00094 0.00240 2.77212 R33 2.65117 0.00034 -0.00014 0.00204 0.00191 2.65307 R34 2.61486 0.00088 -0.00037 0.00141 0.00106 2.61592 R35 2.60709 0.00042 -0.00041 0.00146 0.00103 2.60812 R36 2.66977 0.00046 0.00142 -0.00064 0.00077 2.67054 R37 1.91651 0.00012 0.00011 0.00104 0.00115 1.91766 R38 2.85339 0.00010 0.00044 -0.00131 -0.00087 2.85252 R39 2.07118 0.00008 -0.00006 -0.00072 -0.00078 2.07039 R40 2.06730 0.00018 -0.00019 0.00064 0.00045 2.06776 R41 2.90511 0.00269 0.00171 -0.00202 -0.00037 2.90474 R42 2.07190 0.00061 -0.00032 0.00104 0.00071 2.07261 R43 2.95357 -0.00173 -0.00072 0.00237 0.00155 2.95512 R44 2.07259 -0.00053 -0.00027 -0.00092 -0.00119 2.07140 R45 2.91130 0.00007 0.00003 -0.00299 -0.00271 2.90859 R46 2.07807 -0.00004 -0.00026 -0.00003 -0.00029 2.07778 R47 2.91193 0.00179 0.00034 0.00394 0.00437 2.91630 R48 2.07132 -0.00072 -0.00107 0.00057 -0.00050 2.07082 R49 2.91548 0.00034 -0.00127 -0.00122 -0.00229 2.91319 R50 2.06795 -0.00124 -0.00090 0.00254 0.00165 2.06959 R51 2.06188 0.00184 -0.00002 -0.00074 -0.00077 2.06111 R52 2.89153 0.00297 0.00219 -0.00058 0.00162 2.89315 R53 2.07467 0.00025 -0.00029 0.00007 -0.00022 2.07445 R54 2.90334 -0.00053 -0.00093 0.00292 0.00205 2.90538 R55 2.06986 -0.00045 -0.00011 0.00008 -0.00003 2.06983 R56 2.91795 -0.00017 0.00220 -0.00310 -0.00090 2.91705 R57 2.07424 0.00042 -0.00030 0.00103 0.00073 2.07497 R58 2.74940 0.00044 0.00001 0.00173 0.00173 2.75113 R59 2.54872 0.00005 0.00045 -0.00131 -0.00085 2.54787 R60 2.04899 0.00019 0.00033 0.00091 0.00123 2.05022 R61 2.04380 0.00009 0.00022 0.00116 0.00137 2.04518 A1 1.77056 0.00018 0.00027 -0.00553 -0.00498 1.76558 A2 1.82970 0.00014 -0.00014 0.00080 0.00101 1.83071 A3 1.94426 0.00048 -0.00032 0.00376 0.00340 1.94766 A4 1.77442 -0.00018 -0.00008 -0.00009 0.00007 1.77448 A5 2.05757 -0.00029 -0.00016 0.00026 0.00002 2.05759 A6 2.05260 -0.00027 -0.00011 -0.00009 -0.00026 2.05235 A7 1.75634 0.00012 -0.00090 -0.00452 -0.00527 1.75107 A8 1.79979 -0.00073 -0.00089 0.00733 0.00655 1.80634 A9 1.99580 -0.00047 -0.00032 -0.00438 -0.00481 1.99099 A10 1.85284 0.00170 0.00196 0.00389 0.00609 1.85893 A11 1.95597 -0.00008 -0.00072 0.00114 0.00040 1.95637 A12 2.06980 -0.00039 0.00045 -0.00305 -0.00262 2.06718 A13 2.31573 -0.00042 0.00060 -0.01694 -0.01633 2.29940 A14 2.08035 -0.00021 -0.00281 -0.00211 -0.00492 2.07542 A15 2.22918 0.00250 0.00128 0.00539 0.00667 2.23585 A16 1.96714 0.00027 -0.00181 -0.00022 -0.00203 1.96511 A17 1.94316 0.00172 0.00017 0.00795 0.00812 1.95128 A18 1.88204 -0.00092 -0.00077 0.00353 0.00276 1.88480 A19 1.89971 -0.00030 -0.00199 0.01346 0.01148 1.91119 A20 1.88466 -0.00016 0.00013 -0.00107 -0.00094 1.88372 A21 1.90725 -0.00101 0.00022 -0.00171 -0.00149 1.90575 A22 1.88849 0.00319 0.00057 0.00798 0.00855 1.89704 A23 1.88875 -0.00141 -0.00149 -0.00009 -0.00158 1.88717 A24 1.91641 -0.00110 0.00083 0.00495 0.00503 1.92144 A25 2.04778 0.00088 0.00487 -0.01267 -0.00809 2.03969 A26 2.08328 0.00042 0.00106 0.00171 0.00269 2.08597 A27 2.08261 -0.00038 -0.00128 -0.00055 -0.00187 2.08074 A28 2.10391 -0.00003 -0.00024 -0.00084 -0.00108 2.10283 A29 2.24891 -0.00002 0.00006 0.00071 0.00075 2.24966 A30 2.00766 -0.00011 0.00049 -0.00079 -0.00029 2.00737 A31 2.02635 0.00013 -0.00054 -0.00002 -0.00055 2.02580 A32 1.90361 0.00019 0.00014 -0.00173 -0.00159 1.90202 A33 1.90025 0.00020 -0.00075 0.00209 0.00133 1.90158 A34 1.90925 -0.00035 0.00001 -0.00183 -0.00182 1.90743 A35 1.90876 -0.00051 -0.00019 -0.00163 -0.00182 1.90695 A36 1.91703 0.00058 0.00038 0.00183 0.00223 1.91926 A37 1.92471 -0.00012 0.00038 0.00123 0.00163 1.92634 A38 1.76079 0.00146 -0.00037 0.00137 0.00101 1.76180 A39 1.98169 0.00118 0.00319 0.00639 0.00973 1.99142 A40 1.91732 -0.00182 -0.00362 0.00451 0.00087 1.91819 A41 1.97487 -0.00112 0.00152 -0.00358 -0.00237 1.97250 A42 1.93216 -0.00122 -0.00336 0.00226 -0.00104 1.93112 A43 1.89446 0.00134 0.00218 -0.00967 -0.00750 1.88696 A44 1.91400 -0.00160 -0.00071 0.00261 0.00202 1.91603 A45 1.87431 0.00172 0.00080 -0.00575 -0.00527 1.86904 A46 1.91996 -0.00008 -0.00025 0.00048 0.00046 1.92042 A47 2.05461 -0.00037 0.00221 -0.00194 0.00036 2.05497 A48 1.83148 0.00126 -0.00106 0.00008 -0.00108 1.83040 A49 1.86681 -0.00096 -0.00146 0.00494 0.00378 1.87059 A50 1.91256 -0.00032 0.00075 -0.00319 -0.00244 1.91012 A51 1.82796 0.00019 -0.00125 -0.00046 -0.00164 1.82632 A52 1.93393 0.00006 0.00126 -0.00572 -0.00453 1.92940 A53 1.97769 -0.00053 -0.00072 0.00367 0.00308 1.98077 A54 1.91433 0.00027 -0.00020 0.00092 0.00073 1.91506 A55 1.89611 0.00034 0.00016 0.00450 0.00452 1.90063 A56 1.97078 -0.00067 0.00359 -0.00216 0.00136 1.97214 A57 1.95436 0.00145 0.00019 0.00039 0.00069 1.95504 A58 1.85246 -0.00072 -0.00466 0.00095 -0.00370 1.84876 A59 1.90239 -0.00026 -0.00000 0.00350 0.00344 1.90584 A60 1.86529 0.00126 0.00161 -0.00242 -0.00066 1.86463 A61 1.91551 -0.00111 -0.00101 -0.00051 -0.00153 1.91398 A62 1.89383 0.00041 0.00128 -0.00842 -0.00695 1.88688 A63 1.89689 0.00116 0.00009 -0.00324 -0.00325 1.89364 A64 1.94939 -0.00024 0.00042 0.00257 0.00301 1.95240 A65 1.79896 -0.00114 -0.00353 0.00407 0.00028 1.79923 A66 1.96516 0.00025 0.00176 -0.00246 -0.00081 1.96434 A67 1.95249 -0.00044 -0.00022 0.00707 0.00699 1.95948 A68 1.98460 -0.00033 -0.00038 0.00086 0.00034 1.98495 A69 1.96128 0.00026 0.00187 0.00059 0.00245 1.96372 A70 1.96760 -0.00070 0.00037 0.00037 0.00079 1.96839 A71 1.77995 -0.00011 -0.00284 -0.00070 -0.00345 1.77650 A72 1.89937 0.00013 0.00130 -0.00458 -0.00314 1.89622 A73 1.85797 0.00089 -0.00062 0.00342 0.00269 1.86065 A74 1.93731 -0.00117 -0.00131 0.00580 0.00462 1.94192 A75 1.84908 0.00030 -0.00043 -0.00667 -0.00722 1.84186 A76 1.96401 -0.00012 -0.00093 -0.00277 -0.00368 1.96033 A77 1.92275 0.00094 0.00109 0.00592 0.00706 1.92982 A78 1.89740 0.00046 0.00018 -0.00062 -0.00041 1.89699 A79 1.89246 -0.00037 0.00130 -0.00167 -0.00032 1.89213 A80 1.83390 0.00142 0.00125 0.00699 0.00827 1.84217 A81 1.93015 -0.00003 -0.00021 0.00317 0.00311 1.93326 A82 1.95485 -0.00142 -0.00326 -0.00336 -0.00667 1.94818 A83 1.93930 -0.00061 0.00313 -0.00145 0.00163 1.94093 A84 1.90855 0.00065 0.00197 -0.00780 -0.00567 1.90288 A85 1.89699 0.00000 -0.00297 0.00228 -0.00063 1.89636 A86 1.97814 0.00070 -0.00014 -0.00017 -0.00037 1.97777 A87 1.96086 -0.00018 0.00451 -0.00588 -0.00141 1.95945 A88 1.80865 0.00048 0.00416 0.00092 0.00516 1.81381 A89 1.98656 -0.00075 -0.00440 0.00281 -0.00156 1.98500 A90 1.88442 -0.00043 -0.00335 0.00225 -0.00106 1.88336 A91 1.82750 0.00026 -0.00033 0.00040 -0.00003 1.82747 A92 2.15411 -0.00077 -0.00006 0.00192 0.00181 2.15592 A93 1.99574 -0.00057 0.00354 -0.00112 0.00238 1.99812 A94 2.12892 0.00140 -0.00407 -0.00094 -0.00505 2.12388 A95 2.15028 -0.00023 0.00065 -0.00078 -0.00017 2.15011 A96 2.13844 0.00032 -0.00079 0.00154 0.00072 2.13916 A97 1.99318 -0.00003 0.00031 0.00006 0.00035 1.99352 A98 2.10330 -0.00002 -0.00040 0.00071 0.00032 2.10362 A99 2.21663 -0.00011 0.00082 -0.00029 0.00054 2.21717 A100 1.96324 0.00013 -0.00042 -0.00042 -0.00086 1.96238 A101 2.15895 0.00008 0.00033 0.00096 0.00132 2.16028 A102 1.99421 0.00046 0.00021 -0.00125 -0.00105 1.99316 A103 2.13001 -0.00054 -0.00055 0.00031 -0.00026 2.12975 A104 2.09545 -0.00009 -0.00006 0.00033 0.00027 2.09572 A105 2.06548 0.00013 0.00024 -0.00115 -0.00092 2.06456 A106 2.12223 -0.00004 -0.00018 0.00078 0.00059 2.12282 D1 -1.25430 -0.00126 -0.00018 -0.07132 -0.07136 -1.32566 D2 0.58683 -0.00136 0.00052 -0.07302 -0.07265 0.51418 D3 2.82462 -0.00129 0.00012 -0.07015 -0.07004 2.75458 D4 2.98610 0.00066 0.00185 0.04380 0.04538 3.03147 D5 1.10166 0.00051 0.00089 0.04454 0.04569 1.14735 D6 -1.16967 0.00124 0.00140 0.04456 0.04596 -1.12371 D7 1.12487 0.00043 0.00166 0.02454 0.02637 1.15124 D8 2.96314 0.00060 0.00274 0.01880 0.02133 2.98448 D9 -1.04563 -0.00013 0.00219 0.01900 0.02123 -1.02439 D10 2.85933 0.00109 0.00399 0.02563 0.02942 2.88876 D11 0.94744 -0.00056 0.00177 0.02084 0.02277 0.97020 D12 -1.32418 0.00084 0.00226 0.02202 0.02431 -1.29987 D13 -0.88042 0.00006 -0.00830 0.00303 -0.00518 -0.88560 D14 0.98967 -0.00020 -0.00865 0.01043 0.00171 0.99138 D15 -3.00840 0.00058 -0.00692 0.01035 0.00341 -3.00499 D16 2.29569 -0.00123 -0.00291 -0.09051 -0.09357 2.20212 D17 0.45694 -0.00164 -0.00278 -0.08950 -0.09221 0.36473 D18 -1.76164 -0.00276 -0.00410 -0.09222 -0.09623 -1.85788 D19 3.08023 -0.00047 -0.00008 -0.02101 -0.02109 3.05914 D20 0.99854 -0.00008 0.00052 -0.01926 -0.01874 0.97980 D21 -1.10587 0.00015 0.00050 -0.02093 -0.02044 -1.12631 D22 -3.01935 -0.00140 -0.01547 0.01755 0.00219 -3.01716 D23 -0.90110 -0.00124 -0.01233 0.01725 0.00481 -0.89629 D24 1.22378 -0.00002 -0.00998 0.01250 0.00252 1.22630 D25 -1.31536 0.00024 0.05051 0.04218 0.09269 -1.22267 D26 0.83991 0.00051 0.05337 0.04548 0.09884 0.93875 D27 2.92983 -0.00047 0.04936 0.04568 0.09505 3.02488 D28 1.78097 0.00060 0.00854 0.05149 0.06002 1.84099 D29 -2.55779 0.00005 0.00492 0.05047 0.05536 -2.50243 D30 -0.39538 0.00015 0.00504 0.05890 0.06398 -0.33140 D31 -1.80756 -0.00000 -0.01238 -0.06108 -0.07342 -1.88098 D32 2.46477 0.00018 -0.00976 -0.06115 -0.07091 2.39386 D33 0.36507 -0.00066 -0.01043 -0.06630 -0.07677 0.28830 D34 -1.14337 0.00026 0.00224 -0.03138 -0.02911 -1.17248 D35 3.05269 -0.00040 0.00181 -0.03763 -0.03575 3.01694 D36 0.98753 -0.00008 0.00112 -0.02992 -0.02891 0.95863 D37 3.07379 0.00041 -0.00577 0.02323 0.01752 3.09132 D38 -1.11535 0.00051 -0.00124 0.02729 0.02608 -1.08927 D39 1.00349 -0.00048 -0.00716 0.03012 0.02286 1.02635 D40 -3.05324 0.00002 0.01989 0.01000 0.02996 -3.02328 D41 -0.01088 0.00079 0.01225 0.00832 0.02051 0.00963 D42 -2.47616 0.00051 0.01969 0.00661 0.02622 -2.44994 D43 -0.22440 0.00017 0.02264 0.00185 0.02432 -0.20008 D44 1.80126 -0.00005 0.02155 0.00475 0.02611 1.82737 D45 2.67307 -0.00053 -0.00892 0.00023 -0.00887 2.66421 D46 0.54616 0.00016 -0.00776 -0.00217 -0.01027 0.53589 D47 -1.49528 -0.00037 -0.00789 -0.00441 -0.01245 -1.50773 D48 3.01074 0.00198 -0.00314 0.03815 0.03486 3.04560 D49 0.88769 0.00021 -0.00751 0.03144 0.02379 0.91148 D50 -1.24335 0.00017 -0.00891 0.04491 0.03596 -1.20740 D51 -0.83378 -0.00081 0.00994 -0.03404 -0.02413 -0.85791 D52 1.44855 -0.00141 0.00771 -0.03563 -0.02798 1.42058 D53 -2.87173 -0.00093 0.01136 -0.03720 -0.02581 -2.89754 D54 1.23766 0.00040 -0.00073 0.00179 0.00082 1.23849 D55 -0.91109 -0.00029 -0.00303 0.00890 0.00601 -0.90508 D56 -2.98393 0.00021 -0.00193 0.00368 0.00178 -2.98216 D57 -1.72988 0.00031 0.00306 -0.00025 0.00263 -1.72725 D58 2.40455 -0.00038 0.00076 0.00686 0.00781 2.41237 D59 0.33171 0.00012 0.00186 0.00165 0.00358 0.33529 D60 0.14791 -0.00087 -0.00249 -0.00667 -0.00906 0.13885 D61 -3.04696 0.00053 0.00463 0.01029 0.01502 -3.03194 D62 3.11329 -0.00081 -0.00640 -0.00457 -0.01096 3.10232 D63 -0.08159 0.00059 0.00071 0.01239 0.01312 -0.06847 D64 3.03595 -0.00008 -0.00264 -0.00537 -0.00784 3.02810 D65 -0.11073 -0.00011 -0.00375 -0.00191 -0.00554 -0.11627 D66 0.07050 -0.00022 0.00128 -0.00769 -0.00640 0.06410 D67 -3.07617 -0.00025 0.00017 -0.00423 -0.00410 -3.08027 D68 -3.13970 0.00071 0.00407 0.00811 0.01225 -3.12745 D69 0.05476 -0.00066 -0.00297 -0.00864 -0.01163 0.04314 D70 -0.02412 0.00073 0.00528 0.00303 0.00835 -0.01577 D71 -3.11284 -0.00064 -0.00177 -0.01372 -0.01553 -3.12837 D72 3.13822 0.00004 0.00100 0.00065 0.00162 3.13985 D73 -0.00960 0.00032 0.00293 -0.00037 0.00252 -0.00707 D74 0.02287 0.00002 -0.00022 0.00578 0.00556 0.02843 D75 -3.12495 0.00030 0.00170 0.00476 0.00646 -3.11849 D76 1.24589 0.00021 0.00582 -0.00728 -0.00152 1.24437 D77 -3.00281 -0.00009 0.00434 -0.00770 -0.00330 -3.00611 D78 -0.88074 0.00017 0.00393 0.00127 0.00518 -0.87556 D79 -2.96091 0.00027 0.00486 -0.00673 -0.00192 -2.96283 D80 -0.92643 -0.00004 0.00337 -0.00715 -0.00370 -0.93013 D81 1.19564 0.00022 0.00296 0.00183 0.00479 1.20043 D82 -0.84640 0.00016 0.00549 -0.00509 0.00034 -0.84606 D83 1.18809 -0.00014 0.00400 -0.00551 -0.00144 1.18664 D84 -2.97303 0.00012 0.00359 0.00346 0.00704 -2.96599 D85 -0.74824 -0.00008 0.00515 -0.00799 -0.00290 -0.75114 D86 -2.93197 -0.00129 0.00225 -0.00961 -0.00740 -2.93938 D87 1.28214 -0.00054 0.00249 -0.00952 -0.00706 1.27508 D88 1.24539 0.00182 0.00776 -0.00440 0.00329 1.24868 D89 -0.93834 0.00061 0.00485 -0.00602 -0.00122 -0.93956 D90 -3.00741 0.00136 0.00510 -0.00594 -0.00088 -3.00828 D91 -2.88581 0.00048 0.00600 -0.01103 -0.00507 -2.89088 D92 1.21364 -0.00073 0.00309 -0.01265 -0.00958 1.20407 D93 -0.85542 0.00002 0.00334 -0.01256 -0.00923 -0.86466 D94 1.82415 0.00050 -0.02896 -0.00559 -0.03444 1.78971 D95 -0.18510 -0.00044 -0.02777 -0.00038 -0.02804 -0.21314 D96 -2.29205 0.00066 -0.02618 -0.01013 -0.03619 -2.32824 D97 -2.29033 -0.00047 -0.02753 -0.00838 -0.03591 -2.32624 D98 1.98361 -0.00141 -0.02635 -0.00317 -0.02952 1.95409 D99 -0.12334 -0.00031 -0.02476 -0.01292 -0.03766 -0.16100 D100 -0.23629 0.00021 -0.02854 -0.00575 -0.03422 -0.27051 D101 -2.24554 -0.00074 -0.02736 -0.00055 -0.02783 -2.27337 D102 1.93070 0.00037 -0.02577 -0.01030 -0.03597 1.89472 D103 -2.74919 -0.00086 -0.01072 0.00318 -0.00745 -2.75664 D104 -0.63365 -0.00079 -0.01053 0.00388 -0.00653 -0.64018 D105 1.32508 0.00020 -0.01206 0.00570 -0.00624 1.31884 D106 1.45032 -0.00030 -0.01044 0.00536 -0.00509 1.44522 D107 -2.71733 -0.00023 -0.01025 0.00606 -0.00418 -2.72150 D108 -0.75859 0.00076 -0.01179 0.00788 -0.00388 -0.76248 D109 -0.68193 -0.00053 -0.00984 -0.00153 -0.01140 -0.69333 D110 1.43361 -0.00046 -0.00966 -0.00083 -0.01048 1.42313 D111 -2.89084 0.00054 -0.01119 0.00100 -0.01019 -2.90103 D112 3.02584 -0.00052 -0.00622 -0.01727 -0.02353 3.00231 D113 -1.21481 -0.00029 -0.00684 -0.01830 -0.02522 -1.24003 D114 0.85662 0.00009 -0.00443 -0.01723 -0.02169 0.83492 D115 -1.06406 -0.00054 -0.00145 -0.01717 -0.01871 -1.08276 D116 0.97847 -0.00031 -0.00206 -0.01820 -0.02039 0.95808 D117 3.04990 0.00007 0.00034 -0.01713 -0.01687 3.03303 D118 0.97327 0.00019 0.00001 -0.01836 -0.01839 0.95488 D119 3.01580 0.00043 -0.00061 -0.01939 -0.02007 2.99572 D120 -1.19596 0.00080 0.00180 -0.01832 -0.01655 -1.21251 D121 0.60862 -0.00031 0.02104 0.00901 0.03005 0.63868 D122 -1.52300 0.00002 0.02221 0.00812 0.03053 -1.49246 D123 2.77060 -0.00040 0.02227 0.01222 0.03447 2.80508 D124 2.61568 0.00009 0.02074 0.00007 0.02097 2.63665 D125 0.48405 0.00042 0.02190 -0.00082 0.02146 0.50551 D126 -1.50553 -0.00001 0.02197 0.00328 0.02539 -1.48014 D127 -1.55193 -0.00053 0.02053 0.00325 0.02379 -1.52814 D128 2.59963 -0.00020 0.02169 0.00236 0.02427 2.62390 D129 0.61005 -0.00063 0.02176 0.00647 0.02821 0.63826 D130 -3.04324 0.00052 0.00349 0.03301 0.03645 -3.00679 D131 1.15198 0.00003 0.00110 0.02581 0.02685 1.17883 D132 -0.94205 -0.00001 0.00136 0.02896 0.03029 -0.91177 D133 1.14329 0.00124 0.00462 0.02680 0.03138 1.17467 D134 -0.94467 0.00075 0.00224 0.01960 0.02178 -0.92289 D135 -3.03871 0.00070 0.00250 0.02275 0.02522 -3.01349 D136 -0.93117 0.00036 0.00287 0.02511 0.02794 -0.90323 D137 -3.01913 -0.00013 0.00049 0.01791 0.01834 -3.00079 D138 1.17002 -0.00017 0.00074 0.02105 0.02177 1.19180 D139 -1.17962 -0.00212 -0.01113 -0.00087 -0.01198 -1.19160 D140 2.83410 -0.00181 -0.01329 0.00512 -0.00816 2.82594 D141 0.81332 -0.00142 -0.00810 0.00155 -0.00655 0.80677 D142 0.84999 -0.00076 -0.00763 0.00882 0.00119 0.85118 D143 -1.41948 -0.00045 -0.00979 0.01480 0.00501 -1.41447 D144 2.84292 -0.00006 -0.00459 0.01124 0.00662 2.84955 D145 2.95088 -0.00033 -0.00489 -0.00026 -0.00523 2.94565 D146 0.68141 -0.00003 -0.00705 0.00572 -0.00141 0.68000 D147 -1.33937 0.00036 -0.00185 0.00216 0.00020 -1.33917 D148 0.23884 -0.00008 0.01226 -0.00269 0.00961 0.24846 D149 -3.00038 0.00055 0.00483 -0.00416 0.00077 -2.99961 D150 2.51690 0.00006 0.01227 -0.00583 0.00635 2.52325 D151 -0.72233 0.00068 0.00485 -0.00730 -0.00249 -0.72481 D152 -1.71237 -0.00070 0.00562 -0.00136 0.00423 -1.70814 D153 1.33160 -0.00007 -0.00180 -0.00282 -0.00461 1.32699 D154 3.12489 0.00042 0.00153 0.00495 0.00645 3.13133 D155 -0.02362 0.00024 0.00137 -0.00143 -0.00005 -0.02367 D156 -0.00999 0.00012 -0.00053 0.00604 0.00548 -0.00451 D157 3.12469 -0.00006 -0.00069 -0.00034 -0.00102 3.12367 D158 -0.02058 -0.00015 -0.00138 -0.00232 -0.00367 -0.02425 D159 3.12815 0.00003 -0.00121 0.00428 0.00306 3.13121 D160 3.12647 -0.00013 -0.00015 -0.00604 -0.00614 3.12033 D161 -0.00798 0.00005 0.00002 0.00056 0.00059 -0.00739 Item Value Threshold Converged? Maximum Force 0.003616 0.002500 NO RMS Force 0.000844 0.001667 YES Maximum Displacement 0.318483 0.010000 NO RMS Displacement 0.064686 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.361809 2.977759 -0.342352 2 15 0 -1.837086 1.133058 -2.154884 3 8 0 -1.653382 2.159721 -0.892421 4 8 0 0.454870 1.813536 0.384541 5 8 0 -3.257854 0.469297 -1.783168 6 8 0 0.545644 3.246468 -1.648349 7 8 0 -0.731805 0.015624 -1.889497 8 8 0 -2.199974 -2.050176 -1.024584 9 8 0 3.646661 -0.913688 3.636375 10 8 0 3.422254 1.741494 3.667736 11 8 0 -3.652958 -1.056793 2.226345 12 8 0 -4.361170 -3.536156 -0.253085 13 8 0 -6.490481 0.706894 0.753462 14 8 0 2.609503 -0.139411 0.699112 15 8 0 -4.922293 -0.656857 -0.912704 16 8 0 -0.761616 4.144286 0.461964 17 8 0 -1.862490 1.794457 -3.466395 18 8 0 -6.831949 -1.059116 2.098489 19 8 0 5.561279 0.746346 0.143543 20 8 0 6.878193 -2.225271 -3.065553 21 7 0 4.567922 -1.339614 0.159314 22 7 0 6.185602 -0.780957 -1.433409 23 6 0 1.774314 2.104167 0.906044 24 6 0 -3.655611 -0.112579 -0.555892 25 6 0 3.623029 -0.980411 1.222363 26 6 0 2.289189 0.891292 1.642514 27 6 0 -2.678092 -1.168910 -0.016111 28 6 0 4.193846 -0.274564 2.495689 29 6 0 3.603850 1.146519 2.401161 30 6 0 -3.345915 -1.930261 1.148337 31 6 0 -4.686716 -2.521892 0.705452 32 6 0 -5.588422 -1.446961 0.076770 33 6 0 -6.335593 -0.579558 1.112219 34 6 0 5.441637 -0.364766 -0.347989 35 6 0 6.146469 -2.018920 -2.113863 36 6 0 4.442562 -2.566136 -0.470111 37 6 0 5.175699 -2.938734 -1.538535 38 1 0 0.115748 3.842432 -2.286046 39 1 0 -1.122625 -0.896202 -1.888340 40 1 0 -2.942766 -2.625075 -1.300776 41 1 0 4.321239 -1.469852 4.049508 42 1 0 3.718326 2.660350 3.610229 43 1 0 -2.827422 -0.737423 2.623027 44 1 0 -5.180457 -3.974934 -0.531960 45 1 0 -6.087824 0.827101 -0.129488 46 1 0 6.830140 -0.089431 -1.802393 47 1 0 1.703958 2.946976 1.602517 48 1 0 2.444555 2.350193 0.076861 49 1 0 -3.770718 0.666962 0.206993 50 1 0 3.189564 -1.933306 1.547346 51 1 0 1.529316 0.539593 2.355133 52 1 0 -1.798879 -0.628691 0.352656 53 1 0 5.288797 -0.268766 2.517382 54 1 0 4.272385 1.719425 1.757386 55 1 0 -2.687473 -2.753844 1.453664 56 1 0 -5.197953 -2.941052 1.578742 57 1 0 -6.382437 -1.957899 -0.483717 58 1 0 3.696907 -3.218649 -0.028180 59 1 0 5.055450 -3.911147 -1.998144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1339399 0.0460498 0.0447212 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5084.7981933876 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19419848 A.U. after 13 cycles Convg = 0.3528D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003323532 RMS 0.000763349 Step number 15 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 3.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00337 0.00456 0.00661 0.00807 Eigenvalues --- 0.00865 0.01026 0.01221 0.01282 0.01324 Eigenvalues --- 0.01332 0.01345 0.01410 0.02032 0.02063 Eigenvalues --- 0.02459 0.02582 0.02592 0.02640 0.02660 Eigenvalues --- 0.02668 0.02733 0.02805 0.02858 0.03176 Eigenvalues --- 0.03202 0.03302 0.03616 0.03624 0.04073 Eigenvalues --- 0.04267 0.04325 0.04727 0.04936 0.04954 Eigenvalues --- 0.05042 0.05154 0.05204 0.05277 0.05328 Eigenvalues --- 0.05386 0.05407 0.05461 0.05477 0.05577 Eigenvalues --- 0.05674 0.05820 0.05829 0.06048 0.06168 Eigenvalues --- 0.06342 0.06512 0.06691 0.06762 0.07043 Eigenvalues --- 0.07274 0.07595 0.07853 0.08238 0.08624 Eigenvalues --- 0.09856 0.09962 0.11196 0.11595 0.12720 Eigenvalues --- 0.13132 0.13705 0.13805 0.13978 0.14746 Eigenvalues --- 0.15139 0.15497 0.15626 0.15701 0.15898 Eigenvalues --- 0.15970 0.15998 0.15999 0.16002 0.16009 Eigenvalues --- 0.16011 0.16072 0.16155 0.16278 0.16382 Eigenvalues --- 0.16794 0.17236 0.17700 0.17985 0.19642 Eigenvalues --- 0.20111 0.20175 0.20829 0.21495 0.21897 Eigenvalues --- 0.22051 0.22245 0.22406 0.22667 0.23108 Eigenvalues --- 0.23915 0.24360 0.24529 0.24801 0.24963 Eigenvalues --- 0.25009 0.25381 0.25458 0.25748 0.26166 Eigenvalues --- 0.26862 0.27099 0.27331 0.27570 0.27962 Eigenvalues --- 0.29250 0.33601 0.33807 0.33926 0.34035 Eigenvalues --- 0.34283 0.34306 0.34407 0.34430 0.34441 Eigenvalues --- 0.34454 0.34625 0.36443 0.37194 0.37367 Eigenvalues --- 0.37988 0.38322 0.38954 0.40985 0.41151 Eigenvalues --- 0.41431 0.41460 0.41895 0.45552 0.46504 Eigenvalues --- 0.48498 0.48932 0.50337 0.51194 0.51247 Eigenvalues --- 0.51330 0.51362 0.51409 0.52279 0.53478 Eigenvalues --- 0.55233 0.57043 0.59029 0.61030 0.62010 Eigenvalues --- 0.63068 0.67218 0.76987 0.77103 0.79837 Eigenvalues --- 0.91772 0.92865 0.93562 0.94201 0.94783 Eigenvalues --- 0.95140 0.96001 0.97320 0.98326 1.00579 Eigenvalues --- 1.029071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.367 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.02686 -0.18238 -0.18729 0.23463 -0.01754 DIIS coeff's: 0.12593 -0.10145 0.10125 Cosine: 0.613 > 0.490 Length: 1.386 GDIIS step was calculated using 8 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.07677176 RMS(Int)= 0.00147791 Iteration 2 RMS(Cart)= 0.00323967 RMS(Int)= 0.00010272 Iteration 3 RMS(Cart)= 0.00001084 RMS(Int)= 0.00010269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07040 0.00104 0.00330 -0.00433 -0.00103 3.06936 R2 3.01810 0.00143 0.00277 -0.00254 0.00023 3.01832 R3 3.04786 0.00006 0.00326 -0.00693 -0.00367 3.04419 R4 2.78217 0.00058 0.00048 0.00005 0.00053 2.78271 R5 3.09454 0.00122 0.00172 0.00049 0.00221 3.09674 R6 3.04553 0.00024 0.00146 0.00275 0.00421 3.04974 R7 3.01216 0.00043 0.00531 -0.01298 -0.00767 3.00449 R8 2.77613 0.00054 0.00040 0.00022 0.00062 2.77675 R9 2.73675 0.00043 0.00228 -0.00203 0.00025 2.73700 R10 2.67448 0.00019 0.00306 -0.00270 0.00036 2.67483 R11 1.83862 0.00018 0.00120 -0.00042 0.00078 1.83939 R12 1.87471 -0.00125 -0.00220 0.00770 0.00549 1.88020 R13 2.68730 -0.00059 -0.00064 0.00112 0.00047 2.68777 R14 1.85013 -0.00131 -0.00119 -0.00176 -0.00295 1.84718 R15 2.67852 0.00288 0.00238 0.00555 0.00792 2.68644 R16 1.82733 -0.00020 0.00005 -0.00116 -0.00112 1.82621 R17 2.66658 0.00062 -0.00010 -0.00308 -0.00318 2.66340 R18 1.82754 0.00031 0.00027 0.00013 0.00040 1.82793 R19 2.68535 -0.00152 -0.00157 -0.00036 -0.00193 2.68342 R20 1.83300 0.00024 0.00003 -0.00008 -0.00005 1.83295 R21 2.70799 0.00009 0.00052 -0.00183 -0.00131 2.70668 R22 1.83365 -0.00014 -0.00026 0.00031 0.00005 1.83369 R23 2.54072 -0.00039 0.00143 -0.00175 -0.00032 2.54040 R24 1.84786 0.00012 0.00169 -0.00166 0.00002 1.84789 R25 2.67802 -0.00007 -0.00050 -0.00130 -0.00181 2.67621 R26 2.70895 -0.00051 -0.00077 0.00154 0.00082 2.70977 R27 2.69114 0.00078 -0.00015 0.00202 0.00189 2.69303 R28 2.70373 0.00014 0.00003 0.00301 0.00306 2.70679 R29 2.27480 0.00152 0.00053 0.00061 0.00115 2.27595 R30 2.30708 0.00071 0.00026 -0.00058 -0.00032 2.30676 R31 2.30184 0.00045 -0.00011 0.00021 0.00010 2.30194 R32 2.77212 0.00043 0.00086 0.00129 0.00215 2.77427 R33 2.65307 -0.00025 0.00042 0.00085 0.00128 2.65435 R34 2.61592 0.00057 0.00071 0.00105 0.00176 2.61768 R35 2.60812 -0.00016 0.00065 -0.00011 0.00056 2.60868 R36 2.67054 0.00014 0.00187 -0.00255 -0.00067 2.66986 R37 1.91766 -0.00039 0.00076 -0.00079 -0.00003 1.91763 R38 2.85252 0.00033 0.00005 0.00050 0.00055 2.85307 R39 2.07039 0.00026 0.00034 -0.00031 0.00004 2.07043 R40 2.06776 0.00005 -0.00012 0.00072 0.00060 2.06836 R41 2.90474 0.00109 0.00102 0.00094 0.00187 2.90661 R42 2.07261 0.00051 0.00032 0.00159 0.00192 2.07453 R43 2.95512 -0.00214 -0.00254 -0.00202 -0.00461 2.95050 R44 2.07140 -0.00032 -0.00031 -0.00151 -0.00182 2.06958 R45 2.90859 0.00033 0.00107 -0.00209 -0.00099 2.90760 R46 2.07778 -0.00007 -0.00019 -0.00018 -0.00037 2.07740 R47 2.91630 -0.00063 -0.00065 -0.00086 -0.00153 2.91477 R48 2.07082 -0.00049 -0.00014 -0.00063 -0.00077 2.07005 R49 2.91319 0.00088 -0.00011 0.00006 -0.00006 2.91313 R50 2.06959 -0.00173 -0.00140 -0.00126 -0.00266 2.06693 R51 2.06111 0.00167 0.00175 0.00218 0.00393 2.06504 R52 2.89315 0.00172 0.00167 0.00359 0.00525 2.89839 R53 2.07445 0.00019 0.00063 0.00004 0.00067 2.07512 R54 2.90538 -0.00053 0.00057 0.00121 0.00186 2.90724 R55 2.06983 -0.00042 -0.00036 -0.00050 -0.00086 2.06897 R56 2.91705 0.00032 0.00185 -0.00273 -0.00088 2.91617 R57 2.07497 0.00007 0.00006 0.00079 0.00085 2.07582 R58 2.75113 -0.00033 0.00107 -0.00041 0.00064 2.75177 R59 2.54787 0.00031 0.00016 -0.00051 -0.00036 2.54751 R60 2.05022 -0.00023 0.00099 -0.00095 0.00004 2.05027 R61 2.04518 -0.00041 0.00085 -0.00099 -0.00014 2.04504 A1 1.76558 -0.00011 0.00134 -0.00544 -0.00410 1.76148 A2 1.83071 -0.00010 -0.00052 0.00177 0.00124 1.83195 A3 1.94766 0.00078 -0.00016 0.00707 0.00691 1.95457 A4 1.77448 0.00012 -0.00144 0.00264 0.00120 1.77569 A5 2.05759 -0.00037 0.00022 -0.00342 -0.00319 2.05441 A6 2.05235 -0.00032 0.00054 -0.00288 -0.00235 2.04999 A7 1.75107 0.00036 0.00321 -0.00734 -0.00412 1.74695 A8 1.80634 0.00090 -0.00707 0.01697 0.00990 1.81624 A9 1.99099 -0.00018 0.00110 -0.00567 -0.00453 1.98646 A10 1.85893 -0.00220 -0.00051 0.00313 0.00260 1.86154 A11 1.95637 0.00176 0.00083 0.00587 0.00673 1.96310 A12 2.06718 -0.00064 0.00210 -0.01155 -0.00944 2.05774 A13 2.29940 -0.00060 0.00934 -0.02486 -0.01552 2.28389 A14 2.07542 0.00064 0.00044 -0.00019 0.00025 2.07568 A15 2.23585 -0.00332 -0.00248 0.00430 0.00182 2.23768 A16 1.96511 0.00038 -0.00048 0.00257 0.00208 1.96719 A17 1.95128 0.00061 0.00041 0.01358 0.01399 1.96527 A18 1.88480 -0.00180 0.00017 -0.00529 -0.00512 1.87968 A19 1.91119 -0.00196 -0.00336 0.00364 0.00028 1.91148 A20 1.88372 0.00031 0.00003 0.00068 0.00071 1.88442 A21 1.90575 -0.00063 -0.00149 -0.00287 -0.00436 1.90139 A22 1.89704 0.00059 0.00525 0.00239 0.00764 1.90468 A23 1.88717 -0.00076 -0.00404 -0.00153 -0.00557 1.88160 A24 1.92144 -0.00127 -0.00179 0.00021 -0.00166 1.91979 A25 2.03969 0.00114 0.00346 -0.00636 -0.00229 2.03740 A26 2.08597 0.00151 0.00109 0.00617 0.00726 2.09323 A27 2.08074 -0.00127 -0.00116 -0.00319 -0.00436 2.07638 A28 2.10283 -0.00021 0.00042 -0.00181 -0.00138 2.10145 A29 2.24966 0.00004 0.00080 -0.00075 0.00008 2.24974 A30 2.00737 -0.00018 -0.00073 -0.00015 -0.00088 2.00649 A31 2.02580 0.00014 -0.00005 0.00081 0.00076 2.02656 A32 1.90202 0.00004 -0.00007 -0.00026 -0.00033 1.90169 A33 1.90158 0.00018 -0.00047 0.00285 0.00237 1.90395 A34 1.90743 -0.00019 0.00001 -0.00168 -0.00167 1.90576 A35 1.90695 -0.00034 -0.00063 -0.00357 -0.00420 1.90274 A36 1.91926 0.00049 0.00182 0.00339 0.00521 1.92447 A37 1.92634 -0.00019 -0.00068 -0.00071 -0.00138 1.92495 A38 1.76180 0.00193 0.00441 0.00763 0.01190 1.77370 A39 1.99142 -0.00149 -0.00093 0.01390 0.01288 2.00430 A40 1.91819 -0.00047 -0.00431 -0.00383 -0.00807 1.91012 A41 1.97250 -0.00105 -0.00562 -0.00535 -0.01067 1.96183 A42 1.93112 -0.00008 -0.00162 0.00014 -0.00166 1.92946 A43 1.88696 0.00113 0.00748 -0.01136 -0.00401 1.88295 A44 1.91603 -0.00171 -0.00357 -0.00139 -0.00484 1.91119 A45 1.86904 0.00182 0.00319 0.00029 0.00348 1.87252 A46 1.92042 -0.00006 0.00106 -0.00082 0.00023 1.92065 A47 2.05497 0.00031 -0.00061 0.00156 0.00104 2.05600 A48 1.83040 0.00082 0.00170 0.00303 0.00467 1.83507 A49 1.87059 -0.00124 -0.00181 -0.00284 -0.00465 1.86594 A50 1.91012 0.00008 -0.00046 -0.00025 -0.00072 1.90940 A51 1.82632 0.00023 0.00027 -0.00081 -0.00055 1.82577 A52 1.92940 0.00006 0.00049 -0.00479 -0.00429 1.92511 A53 1.98077 -0.00078 -0.00220 0.00081 -0.00138 1.97939 A54 1.91506 0.00017 0.00099 -0.00017 0.00082 1.91588 A55 1.90063 0.00025 0.00088 0.00498 0.00587 1.90650 A56 1.97214 -0.00056 -0.00511 0.00158 -0.00356 1.96858 A57 1.95504 0.00038 0.00339 -0.00664 -0.00282 1.95223 A58 1.84876 -0.00035 0.00286 -0.00061 0.00217 1.85093 A59 1.90584 0.00052 -0.00262 0.00107 -0.00109 1.90474 A60 1.86463 0.00101 0.00671 0.00778 0.01426 1.87889 A61 1.91398 -0.00102 -0.00565 -0.00268 -0.00837 1.90562 A62 1.88688 0.00034 0.00383 -0.00236 0.00148 1.88836 A63 1.89364 0.00110 0.00226 0.00399 0.00628 1.89992 A64 1.95240 -0.00040 0.00107 0.00139 0.00241 1.95481 A65 1.79923 -0.00096 -0.00242 -0.00179 -0.00423 1.79501 A66 1.96434 0.00047 -0.00143 -0.00226 -0.00353 1.96081 A67 1.95948 -0.00052 -0.00344 0.00088 -0.00252 1.95696 A68 1.98495 -0.00062 -0.00103 -0.00677 -0.00777 1.97718 A69 1.96372 0.00048 -0.00060 0.00662 0.00600 1.96973 A70 1.96839 -0.00064 -0.00332 -0.00549 -0.00890 1.95949 A71 1.77650 -0.00016 0.00006 -0.00122 -0.00116 1.77535 A72 1.89622 0.00028 0.00199 -0.00171 0.00025 1.89648 A73 1.86065 0.00081 0.00351 0.00993 0.01350 1.87415 A74 1.94192 -0.00134 -0.00351 -0.00210 -0.00563 1.93629 A75 1.84186 0.00162 0.00129 0.00386 0.00510 1.84696 A76 1.96033 0.00003 0.00013 -0.00155 -0.00138 1.95895 A77 1.92982 -0.00049 0.00116 -0.00112 0.00030 1.93011 A78 1.89699 0.00028 0.00156 -0.00015 0.00130 1.89829 A79 1.89213 -0.00008 -0.00057 0.00118 0.00050 1.89264 A80 1.84217 -0.00080 0.00029 0.00297 0.00307 1.84524 A81 1.93326 -0.00008 0.00298 -0.00377 -0.00090 1.93236 A82 1.94818 0.00030 -0.00240 0.00044 -0.00187 1.94631 A83 1.94093 0.00081 0.00236 0.00258 0.00545 1.94638 A84 1.90288 0.00059 0.00105 -0.00309 -0.00214 1.90073 A85 1.89636 -0.00077 -0.00416 0.00091 -0.00339 1.89297 A86 1.97777 -0.00087 0.00531 -0.00690 -0.00117 1.97659 A87 1.95945 0.00115 -0.00050 0.00662 0.00587 1.96532 A88 1.81381 -0.00002 0.00040 -0.00011 0.00021 1.81402 A89 1.98500 -0.00025 -0.00552 0.00349 -0.00209 1.98291 A90 1.88336 0.00019 -0.00106 -0.00264 -0.00385 1.87951 A91 1.82747 -0.00016 0.00159 -0.00083 0.00085 1.82831 A92 2.15592 -0.00164 -0.00052 -0.00490 -0.00498 2.15094 A93 1.99812 -0.00091 -0.00140 0.00182 0.00086 1.99898 A94 2.12388 0.00267 0.00234 0.00240 0.00517 2.12905 A95 2.15011 0.00029 -0.00024 0.00122 0.00082 2.15094 A96 2.13916 -0.00040 0.00119 -0.00225 -0.00122 2.13794 A97 1.99352 0.00011 -0.00062 0.00152 0.00079 1.99431 A98 2.10362 -0.00007 -0.00004 0.00020 0.00016 2.10378 A99 2.21717 -0.00010 0.00078 -0.00159 -0.00081 2.21636 A100 1.96238 0.00017 -0.00074 0.00141 0.00066 1.96304 A101 2.16028 0.00012 0.00038 0.00101 0.00139 2.16166 A102 1.99316 0.00047 0.00045 0.00171 0.00217 1.99532 A103 2.12975 -0.00060 -0.00084 -0.00273 -0.00356 2.12618 A104 2.09572 -0.00024 0.00001 -0.00078 -0.00079 2.09493 A105 2.06456 0.00026 0.00021 0.00009 0.00031 2.06487 A106 2.12282 -0.00003 -0.00022 0.00064 0.00042 2.12324 D1 -1.32566 -0.00147 0.02432 -0.11174 -0.08742 -1.41308 D2 0.51418 -0.00141 0.02307 -0.11021 -0.08714 0.42704 D3 2.75458 -0.00137 0.02328 -0.10796 -0.08467 2.66991 D4 3.03147 0.00040 -0.01639 0.06556 0.04917 3.08065 D5 1.14735 0.00050 -0.01581 0.06449 0.04868 1.19603 D6 -1.12371 0.00109 -0.01545 0.06851 0.05306 -1.07065 D7 1.15124 0.00051 -0.00851 0.03411 0.02560 1.17684 D8 2.98448 0.00040 -0.00770 0.02965 0.02196 3.00643 D9 -1.02439 -0.00022 -0.00824 0.02531 0.01707 -1.00733 D10 2.88876 -0.00136 -0.01036 0.03146 0.02114 2.90989 D11 0.97020 0.00062 -0.00877 0.02571 0.01692 0.98712 D12 -1.29987 0.00087 -0.00673 0.03123 0.02449 -1.27538 D13 -0.88560 0.00188 0.00171 0.03428 0.03597 -0.84964 D14 0.99138 0.00236 -0.00492 0.05081 0.04589 1.03728 D15 -3.00499 0.00108 -0.00194 0.04253 0.04061 -2.96438 D16 2.20212 -0.00090 0.03116 -0.12262 -0.09146 2.11066 D17 0.36473 -0.00091 0.03041 -0.12195 -0.09154 0.27319 D18 -1.85788 -0.00083 0.02806 -0.12383 -0.09577 -1.95365 D19 3.05914 -0.00052 0.00594 -0.03556 -0.02962 3.02951 D20 0.97980 -0.00024 0.00701 -0.03275 -0.02574 0.95406 D21 -1.12631 -0.00001 0.00812 -0.03260 -0.02448 -1.15079 D22 -3.01716 0.00246 -0.01168 0.05971 0.04777 -2.96939 D23 -0.89629 0.00169 -0.01614 0.06514 0.04925 -0.84704 D24 1.22630 0.00176 -0.01029 0.05724 0.04695 1.27325 D25 -1.22267 -0.00065 -0.03989 -0.01513 -0.05505 -1.27772 D26 0.93875 -0.00010 -0.04398 -0.01768 -0.06141 0.87734 D27 3.02488 -0.00135 -0.04653 -0.02500 -0.07176 2.95312 D28 1.84099 0.00069 -0.01720 0.09056 0.07345 1.91444 D29 -2.50243 0.00026 -0.01688 0.08926 0.07230 -2.43013 D30 -0.33140 0.00011 -0.01891 0.09417 0.07526 -0.25614 D31 -1.88098 0.00001 0.02371 -0.08103 -0.05734 -1.93831 D32 2.39386 0.00030 0.02474 -0.07948 -0.05475 2.33911 D33 0.28830 -0.00064 0.02300 -0.09331 -0.07029 0.21801 D34 -1.17248 0.00016 0.01347 -0.03499 -0.02139 -1.19387 D35 3.01694 0.00048 0.01321 -0.03485 -0.02177 2.99517 D36 0.95863 -0.00043 0.01304 -0.03781 -0.02477 0.93386 D37 3.09132 -0.00007 -0.01178 0.02268 0.01069 3.10201 D38 -1.08927 0.00038 -0.00715 0.02552 0.01861 -1.07066 D39 1.02635 -0.00045 -0.01194 0.02437 0.01241 1.03876 D40 -3.02328 -0.00085 -0.00571 0.02290 0.01709 -3.00619 D41 0.00963 0.00056 0.01265 0.01611 0.02886 0.03849 D42 -2.44994 -0.00029 0.00583 0.01010 0.01593 -2.43401 D43 -0.20008 0.00022 0.00500 0.01133 0.01639 -0.18369 D44 1.82737 -0.00027 0.00526 0.00771 0.01293 1.84029 D45 2.66421 -0.00070 -0.00576 -0.00402 -0.00978 2.65442 D46 0.53589 0.00005 -0.00307 -0.00438 -0.00745 0.52844 D47 -1.50773 -0.00040 -0.00450 -0.00745 -0.01195 -1.51968 D48 3.04560 -0.00088 0.00050 0.04276 0.04325 3.08885 D49 0.91148 0.00021 0.00168 0.02405 0.02579 0.93727 D50 -1.20740 -0.00046 -0.00282 0.04239 0.03950 -1.16790 D51 -0.85791 -0.00019 0.01589 -0.02256 -0.00695 -0.86486 D52 1.42058 -0.00028 0.01238 -0.01780 -0.00559 1.41499 D53 -2.89754 0.00002 0.01423 -0.01592 -0.00189 -2.89943 D54 1.23849 0.00075 0.00462 0.00638 0.01091 1.24940 D55 -0.90508 -0.00051 0.00346 0.00597 0.00952 -0.89555 D56 -2.98216 0.00028 0.00495 0.00640 0.01135 -2.97081 D57 -1.72725 0.00058 0.00210 -0.00094 0.00107 -1.72618 D58 2.41237 -0.00067 0.00094 -0.00135 -0.00032 2.41205 D59 0.33529 0.00012 0.00244 -0.00092 0.00151 0.33679 D60 0.13885 -0.00012 -0.00677 -0.01413 -0.02095 0.11790 D61 -3.03194 0.00001 0.00290 0.00456 0.00746 -3.02448 D62 3.10232 -0.00006 -0.00437 -0.00684 -0.01125 3.09107 D63 -0.06847 0.00008 0.00530 0.01185 0.01716 -0.05131 D64 3.02810 0.00032 0.00058 0.00185 0.00239 3.03049 D65 -0.11627 0.00014 -0.00044 -0.00003 -0.00049 -0.11676 D66 0.06410 -0.00002 -0.00203 -0.00637 -0.00839 0.05571 D67 -3.08027 -0.00020 -0.00304 -0.00824 -0.01127 -3.09154 D68 -3.12745 0.00002 0.00326 0.00835 0.01156 -3.11589 D69 0.04314 -0.00013 -0.00636 -0.01028 -0.01666 0.02648 D70 -0.01577 0.00009 0.00530 0.00446 0.00972 -0.00605 D71 -3.12837 -0.00006 -0.00433 -0.01417 -0.01849 3.13632 D72 3.13985 -0.00011 0.00060 -0.00266 -0.00207 3.13778 D73 -0.00707 0.00014 0.00347 0.00235 0.00580 -0.00127 D74 0.02843 -0.00017 -0.00145 0.00128 -0.00019 0.02824 D75 -3.11849 0.00007 0.00142 0.00628 0.00768 -3.11081 D76 1.24437 0.00018 0.01340 0.00187 0.01527 1.25964 D77 -3.00611 0.00005 0.01209 0.00119 0.01327 -2.99284 D78 -0.87556 -0.00005 0.01245 0.00807 0.02052 -0.85504 D79 -2.96283 0.00023 0.01241 0.00306 0.01549 -2.94734 D80 -0.93013 0.00010 0.01111 0.00238 0.01348 -0.91664 D81 1.20043 -0.00001 0.01146 0.00926 0.02073 1.22116 D82 -0.84606 0.00009 0.01232 0.00204 0.01437 -0.83169 D83 1.18664 -0.00004 0.01101 0.00136 0.01236 1.19900 D84 -2.96599 -0.00014 0.01137 0.00824 0.01961 -2.94638 D85 -0.75114 -0.00030 -0.01451 -0.03252 -0.04718 -0.79832 D86 -2.93938 -0.00078 -0.01443 -0.02581 -0.04010 -2.97947 D87 1.27508 -0.00041 -0.01000 -0.02757 -0.03760 1.23749 D88 1.24868 0.00046 -0.01331 -0.01705 -0.03059 1.21808 D89 -0.93956 -0.00002 -0.01323 -0.01034 -0.02351 -0.96307 D90 -3.00828 0.00035 -0.00880 -0.01210 -0.02101 -3.02930 D91 -2.89088 0.00047 -0.01381 -0.02856 -0.04247 -2.93335 D92 1.20407 -0.00001 -0.01373 -0.02185 -0.03539 1.16868 D93 -0.86466 0.00036 -0.00931 -0.02361 -0.03288 -0.89754 D94 1.78971 0.00054 -0.00212 -0.01060 -0.01275 1.77696 D95 -0.21314 -0.00039 -0.00513 -0.01330 -0.01846 -0.23160 D96 -2.32824 0.00059 0.00108 -0.01206 -0.01100 -2.33923 D97 -2.32624 0.00001 -0.00447 -0.01108 -0.01556 -2.34180 D98 1.95409 -0.00092 -0.00747 -0.01378 -0.02127 1.93282 D99 -0.16100 0.00006 -0.00127 -0.01254 -0.01381 -0.17481 D100 -0.27051 0.00032 -0.00407 -0.00834 -0.01241 -0.28292 D101 -2.27337 -0.00061 -0.00708 -0.01104 -0.01812 -2.29149 D102 1.89472 0.00037 -0.00087 -0.00980 -0.01066 1.88407 D103 -2.75664 -0.00078 -0.00001 -0.00807 -0.00809 -2.76473 D104 -0.64018 -0.00062 -0.00123 -0.00432 -0.00555 -0.64573 D105 1.31884 0.00031 0.00354 0.00559 0.00910 1.32795 D106 1.44522 -0.00060 0.00157 -0.00767 -0.00610 1.43912 D107 -2.72150 -0.00045 0.00035 -0.00393 -0.00357 -2.72507 D108 -0.76248 0.00049 0.00512 0.00599 0.01108 -0.75140 D109 -0.69333 -0.00046 0.00112 -0.01167 -0.01054 -0.70387 D110 1.42313 -0.00030 -0.00009 -0.00792 -0.00800 1.41513 D111 -2.90103 0.00063 0.00468 0.00199 0.00665 -2.89438 D112 3.00231 -0.00090 0.01328 -0.00590 0.00731 3.00963 D113 -1.24003 -0.00002 0.01342 -0.00311 0.01033 -1.22971 D114 0.83492 -0.00024 0.01438 -0.00242 0.01192 0.84684 D115 -1.08276 -0.00097 0.00761 -0.00784 -0.00014 -1.08290 D116 0.95808 -0.00009 0.00775 -0.00506 0.00288 0.96095 D117 3.03303 -0.00031 0.00871 -0.00437 0.00447 3.03750 D118 0.95488 -0.00004 0.01106 0.00062 0.01163 0.96652 D119 2.99572 0.00084 0.01120 0.00341 0.01465 3.01037 D120 -1.21251 0.00062 0.01216 0.00410 0.01624 -1.19626 D121 0.63868 -0.00067 -0.00241 0.00710 0.00468 0.64336 D122 -1.49246 -0.00007 -0.00091 0.01260 0.01166 -1.48080 D123 2.80508 -0.00060 -0.00449 0.01143 0.00697 2.81205 D124 2.63665 -0.00029 0.00172 0.00521 0.00691 2.64356 D125 0.50551 0.00031 0.00322 0.01070 0.01388 0.51939 D126 -1.48014 -0.00022 -0.00036 0.00953 0.00919 -1.47094 D127 -1.52814 -0.00059 -0.00301 0.00185 -0.00122 -1.52937 D128 2.62390 0.00001 -0.00151 0.00734 0.00575 2.62966 D129 0.63826 -0.00052 -0.00509 0.00617 0.00106 0.63932 D130 -3.00679 -0.00096 0.01384 0.00272 0.01660 -2.99019 D131 1.17883 -0.00082 0.00880 0.00403 0.01278 1.19161 D132 -0.91177 -0.00075 0.01173 0.00329 0.01500 -0.89677 D133 1.17467 -0.00006 0.01665 0.00353 0.02014 1.19481 D134 -0.92289 0.00008 0.01161 0.00484 0.01632 -0.90658 D135 -3.01349 0.00015 0.01454 0.00410 0.01853 -2.99496 D136 -0.90323 -0.00007 0.01440 0.00364 0.01806 -0.88517 D137 -3.00079 0.00007 0.00935 0.00495 0.01424 -2.98655 D138 1.19180 0.00014 0.01229 0.00421 0.01645 1.20825 D139 -1.19160 0.00011 -0.02780 0.00540 -0.02242 -1.21402 D140 2.82594 -0.00049 -0.02683 -0.00090 -0.02780 2.79815 D141 0.80677 -0.00028 -0.02501 -0.00017 -0.02519 0.78158 D142 0.85118 -0.00043 -0.02406 0.00833 -0.01576 0.83542 D143 -1.41447 -0.00103 -0.02308 0.00203 -0.02113 -1.43560 D144 2.84955 -0.00082 -0.02127 0.00276 -0.01852 2.83102 D145 2.94565 0.00030 -0.02396 0.00668 -0.01725 2.92840 D146 0.68000 -0.00030 -0.02298 0.00038 -0.02263 0.65738 D147 -1.33917 -0.00009 -0.02117 0.00111 -0.02002 -1.35919 D148 0.24846 -0.00028 -0.00823 0.01427 0.00594 0.25440 D149 -2.99961 0.00081 0.00992 0.00711 0.01685 -2.98276 D150 2.52325 -0.00069 -0.00616 0.01376 0.00779 2.53104 D151 -0.72481 0.00040 0.01199 0.00660 0.01870 -0.70612 D152 -1.70814 -0.00069 -0.00933 0.01187 0.00257 -1.70557 D153 1.32699 0.00040 0.00882 0.00471 0.01347 1.34046 D154 3.13133 0.00020 0.00364 0.00980 0.01343 -3.13842 D155 -0.02367 0.00028 0.00328 0.00570 0.00896 -0.01471 D156 -0.00451 -0.00006 0.00055 0.00439 0.00494 0.00043 D157 3.12367 0.00002 0.00018 0.00029 0.00047 3.12414 D158 -0.02425 0.00002 -0.00109 -0.00249 -0.00357 -0.02781 D159 3.13121 -0.00007 -0.00070 0.00176 0.00106 3.13227 D160 3.12033 0.00021 -0.00001 -0.00047 -0.00049 3.11985 D161 -0.00739 0.00012 0.00038 0.00377 0.00414 -0.00325 Item Value Threshold Converged? Maximum Force 0.003324 0.002500 NO RMS Force 0.000763 0.001667 YES Maximum Displacement 0.387518 0.010000 NO RMS Displacement 0.075483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.379772 2.981500 0.095436 2 15 0 -1.940677 1.535778 -1.973242 3 8 0 -1.697861 2.263379 -0.525120 4 8 0 0.443217 1.712365 0.608387 5 8 0 -3.336974 0.781471 -1.680160 6 8 0 0.486102 3.438433 -1.183829 7 8 0 -0.818778 0.410813 -2.033304 8 8 0 -2.177030 -1.820757 -1.358784 9 8 0 3.572073 -1.499926 3.442136 10 8 0 3.342551 1.137133 3.876731 11 8 0 -3.539817 -1.352692 2.039675 12 8 0 -4.242320 -3.513770 -0.727945 13 8 0 -6.538938 0.455854 0.863269 14 8 0 2.606153 -0.269281 0.642413 15 8 0 -4.920884 -0.584703 -0.993014 16 8 0 -0.729118 4.015997 1.083444 17 8 0 -2.034726 2.473905 -3.100271 18 8 0 -6.752347 -1.486165 1.965872 19 8 0 5.562402 0.734438 0.306319 20 8 0 6.968121 -1.652303 -3.324408 21 7 0 4.593095 -1.335266 -0.039374 22 7 0 6.235953 -0.508252 -1.484861 23 6 0 1.759148 1.914502 1.178664 24 6 0 -3.678191 -0.029177 -0.571129 25 6 0 3.619708 -1.171667 1.047375 26 6 0 2.262406 0.601566 1.728538 27 6 0 -2.642543 -1.110168 -0.218029 28 6 0 4.149766 -0.682959 2.432288 29 6 0 3.560757 0.737333 2.542943 30 6 0 -3.240997 -2.056303 0.842991 31 6 0 -4.573890 -2.638385 0.356160 32 6 0 -5.535293 -1.532333 -0.111995 33 6 0 -6.308093 -0.856625 1.040208 34 6 0 5.473122 -0.287209 -0.355754 35 6 0 6.224016 -1.616860 -2.360612 36 6 0 4.496666 -2.443170 -0.865252 37 6 0 5.255888 -2.629524 -1.963517 38 1 0 0.053787 4.142740 -1.698119 39 1 0 -1.198781 -0.503216 -2.133764 40 1 0 -2.895259 -2.415486 -1.651907 41 1 0 4.252396 -2.069500 3.825090 42 1 0 3.684375 2.036284 3.978478 43 1 0 -2.709517 -1.077302 2.458695 44 1 0 -5.051922 -3.939222 -1.052158 45 1 0 -6.182054 0.706963 -0.011824 46 1 0 6.872239 0.244581 -1.725975 47 1 0 1.687652 2.640157 1.996410 48 1 0 2.435283 2.284023 0.401303 49 1 0 -3.819955 0.603970 0.314410 50 1 0 3.194313 -2.168791 1.202913 51 1 0 1.487374 0.140017 2.356863 52 1 0 -1.766097 -0.605625 0.202956 53 1 0 5.242399 -0.680852 2.482182 54 1 0 4.236650 1.413204 2.013304 55 1 0 -2.541012 -2.885328 1.012046 56 1 0 -5.046035 -3.181807 1.181064 57 1 0 -6.311030 -2.004102 -0.730316 58 1 0 3.752775 -3.169086 -0.554130 59 1 0 5.156385 -3.513830 -2.579334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1334764 0.0460652 0.0446925 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5083.4011534242 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19538317 A.U. after 14 cycles Convg = 0.2763D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007663049 RMS 0.000915329 Step number 16 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 3.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00245 0.00477 0.00529 0.00776 Eigenvalues --- 0.00842 0.00996 0.01184 0.01290 0.01317 Eigenvalues --- 0.01331 0.01342 0.01429 0.01900 0.02057 Eigenvalues --- 0.02458 0.02570 0.02594 0.02655 0.02667 Eigenvalues --- 0.02729 0.02782 0.02820 0.02863 0.03158 Eigenvalues --- 0.03225 0.03277 0.03613 0.03643 0.04076 Eigenvalues --- 0.04260 0.04376 0.04741 0.04878 0.04975 Eigenvalues --- 0.05069 0.05182 0.05201 0.05277 0.05336 Eigenvalues --- 0.05369 0.05402 0.05463 0.05499 0.05637 Eigenvalues --- 0.05758 0.05797 0.05823 0.06013 0.06142 Eigenvalues --- 0.06365 0.06611 0.06661 0.06770 0.07071 Eigenvalues --- 0.07253 0.07582 0.07935 0.08242 0.08662 Eigenvalues --- 0.09824 0.10040 0.11108 0.11591 0.12517 Eigenvalues --- 0.12964 0.13706 0.13875 0.13977 0.14715 Eigenvalues --- 0.15210 0.15306 0.15622 0.15639 0.15772 Eigenvalues --- 0.15976 0.15997 0.15999 0.16003 0.16008 Eigenvalues --- 0.16046 0.16056 0.16181 0.16321 0.16484 Eigenvalues --- 0.16741 0.17447 0.17628 0.18019 0.19630 Eigenvalues --- 0.20081 0.20220 0.21058 0.21491 0.21901 Eigenvalues --- 0.22043 0.22398 0.22481 0.22965 0.23059 Eigenvalues --- 0.23851 0.24267 0.24542 0.24780 0.24812 Eigenvalues --- 0.25006 0.25145 0.25378 0.25833 0.26277 Eigenvalues --- 0.26865 0.27098 0.27231 0.27665 0.27974 Eigenvalues --- 0.29257 0.33606 0.33841 0.33926 0.34091 Eigenvalues --- 0.34282 0.34307 0.34398 0.34423 0.34448 Eigenvalues --- 0.34457 0.34559 0.36438 0.37207 0.37522 Eigenvalues --- 0.38029 0.38337 0.38956 0.40915 0.41331 Eigenvalues --- 0.41431 0.41532 0.42235 0.45918 0.47344 Eigenvalues --- 0.48499 0.49050 0.50567 0.51196 0.51246 Eigenvalues --- 0.51359 0.51381 0.51725 0.52328 0.53775 Eigenvalues --- 0.55236 0.57031 0.60425 0.61040 0.62602 Eigenvalues --- 0.63095 0.67431 0.77101 0.77748 0.80130 Eigenvalues --- 0.91743 0.92834 0.93632 0.94331 0.94787 Eigenvalues --- 0.95987 0.96175 0.97902 0.99178 1.00587 Eigenvalues --- 1.030411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.82324 -0.68180 0.06031 -0.49163 0.25168 DIIS coeff's: -0.03614 -0.04023 0.07634 0.02207 -0.22227 DIIS coeff's: 0.52628 -0.40707 -0.09510 0.34616 -0.08892 DIIS coeff's: -0.04291 Cosine: 0.694 > 0.000 Length: 1.295 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.16954643 RMS(Int)= 0.01183961 Iteration 2 RMS(Cart)= 0.03244305 RMS(Int)= 0.00046740 Iteration 3 RMS(Cart)= 0.00062620 RMS(Int)= 0.00013518 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00013518 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013518 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06936 0.00134 -0.00207 0.00025 -0.00182 3.06755 R2 3.01832 0.00175 -0.00103 0.00279 0.00176 3.02008 R3 3.04419 0.00113 -0.00501 -0.00237 -0.00739 3.03680 R4 2.78271 0.00047 0.00184 -0.00031 0.00153 2.78424 R5 3.09674 0.00130 0.00038 0.00689 0.00727 3.10402 R6 3.04974 -0.00260 0.00286 0.00555 0.00841 3.05815 R7 3.00449 0.00286 -0.00837 -0.00892 -0.01730 2.98720 R8 2.77675 0.00014 0.00172 -0.00053 0.00119 2.77794 R9 2.73700 0.00025 -0.00181 0.00210 0.00029 2.73730 R10 2.67483 -0.00251 -0.00181 -0.00281 -0.00462 2.67021 R11 1.83939 0.00000 0.00089 0.00033 0.00121 1.84061 R12 1.88020 -0.00388 0.00485 0.00407 0.00892 1.88912 R13 2.68777 0.00038 0.00131 0.00417 0.00548 2.69325 R14 1.84718 0.00057 -0.00241 0.00034 -0.00207 1.84510 R15 2.68644 -0.00048 0.00790 0.00104 0.00894 2.69538 R16 1.82621 0.00016 -0.00100 -0.00091 -0.00191 1.82430 R17 2.66340 0.00268 -0.00216 0.00433 0.00216 2.66557 R18 1.82793 -0.00016 0.00031 -0.00071 -0.00039 1.82754 R19 2.68342 -0.00075 -0.00076 -0.00283 -0.00359 2.67983 R20 1.83295 0.00020 -0.00021 0.00050 0.00029 1.83324 R21 2.70668 0.00028 -0.00060 -0.00238 -0.00298 2.70370 R22 1.83369 -0.00031 0.00006 -0.00024 -0.00019 1.83351 R23 2.54040 0.00040 -0.00057 0.00083 0.00026 2.54066 R24 1.84789 0.00045 0.00015 0.00005 0.00020 1.84809 R25 2.67621 0.00090 -0.00158 0.00116 -0.00020 2.67601 R26 2.70977 0.00016 0.00032 0.00366 0.00400 2.71377 R27 2.69303 -0.00092 0.00060 0.00081 0.00143 2.69446 R28 2.70679 -0.00155 0.00236 -0.00160 0.00074 2.70753 R29 2.27595 0.00051 0.00172 0.00007 0.00180 2.27775 R30 2.30676 0.00101 0.00060 0.00038 0.00098 2.30774 R31 2.30194 0.00042 0.00140 -0.00085 0.00055 2.30249 R32 2.77427 0.00032 -0.00055 0.00393 0.00338 2.77765 R33 2.65435 -0.00105 0.00064 -0.00162 -0.00096 2.65339 R34 2.61768 -0.00010 0.00168 0.00035 0.00203 2.61971 R35 2.60868 -0.00035 0.00128 -0.00131 -0.00001 2.60867 R36 2.66986 0.00025 -0.00134 -0.00008 -0.00141 2.66846 R37 1.91763 -0.00038 0.00003 -0.00080 -0.00078 1.91686 R38 2.85307 0.00017 0.00171 -0.00079 0.00092 2.85399 R39 2.07043 0.00022 -0.00038 0.00086 0.00048 2.07091 R40 2.06836 -0.00018 0.00102 -0.00075 0.00027 2.06863 R41 2.90661 -0.00056 -0.00024 0.00444 0.00422 2.91083 R42 2.07453 -0.00018 0.00242 -0.00124 0.00118 2.07571 R43 2.95050 -0.00133 -0.00377 -0.00886 -0.01249 2.93801 R44 2.06958 0.00023 -0.00168 -0.00035 -0.00203 2.06756 R45 2.90760 0.00019 -0.00084 -0.00172 -0.00277 2.90483 R46 2.07740 -0.00006 -0.00019 -0.00074 -0.00092 2.07648 R47 2.91477 -0.00031 -0.00241 0.00358 0.00120 2.91597 R48 2.07005 -0.00008 -0.00037 -0.00115 -0.00152 2.06853 R49 2.91313 0.00070 -0.00173 0.00353 0.00165 2.91478 R50 2.06693 -0.00085 -0.00144 -0.00430 -0.00574 2.06119 R51 2.06504 -0.00022 0.00336 0.00052 0.00388 2.06892 R52 2.89839 -0.00006 0.00397 0.00503 0.00898 2.90737 R53 2.07512 -0.00012 0.00076 -0.00089 -0.00013 2.07499 R54 2.90724 -0.00046 0.00344 -0.00395 -0.00052 2.90672 R55 2.06897 -0.00006 -0.00064 -0.00027 -0.00091 2.06806 R56 2.91617 -0.00009 -0.00298 0.00003 -0.00295 2.91322 R57 2.07582 -0.00021 0.00075 0.00003 0.00078 2.07660 R58 2.75177 -0.00066 0.00053 -0.00046 0.00005 2.75182 R59 2.54751 0.00050 0.00017 0.00036 0.00051 2.54802 R60 2.05027 -0.00029 0.00001 -0.00088 -0.00087 2.04940 R61 2.04504 -0.00039 -0.00028 -0.00092 -0.00120 2.04383 A1 1.76148 -0.00054 -0.00345 -0.01102 -0.01447 1.74701 A2 1.83195 -0.00011 0.00190 0.00051 0.00240 1.83435 A3 1.95457 0.00053 0.00507 0.01245 0.01750 1.97208 A4 1.77569 0.00000 0.00414 -0.00225 0.00184 1.77753 A5 2.05441 0.00008 -0.00424 -0.00085 -0.00508 2.04932 A6 2.04999 -0.00008 -0.00304 -0.00100 -0.00412 2.04587 A7 1.74695 0.00084 -0.00311 -0.01176 -0.01489 1.73206 A8 1.81624 -0.00024 0.00841 0.00816 0.01662 1.83286 A9 1.98646 0.00012 -0.00551 -0.00380 -0.00919 1.97727 A10 1.86154 -0.00390 0.00230 0.00289 0.00508 1.86661 A11 1.96310 0.00183 0.00657 0.01021 0.01666 1.97977 A12 2.05774 0.00102 -0.00744 -0.00645 -0.01395 2.04379 A13 2.28389 -0.00050 -0.01485 -0.02987 -0.04473 2.23916 A14 2.07568 0.00010 0.00316 -0.00729 -0.00414 2.07154 A15 2.23768 -0.00766 -0.00135 -0.00700 -0.00835 2.22933 A16 1.96719 0.00019 0.00430 -0.00011 0.00418 1.97138 A17 1.96527 -0.00008 0.01661 0.01379 0.03040 1.99568 A18 1.87968 -0.00036 -0.00429 -0.00248 -0.00677 1.87291 A19 1.91148 -0.00232 0.00177 -0.01351 -0.01174 1.89974 A20 1.88442 0.00059 0.00032 0.00594 0.00626 1.89069 A21 1.90139 0.00008 -0.00588 0.00251 -0.00337 1.89801 A22 1.90468 -0.00056 0.00764 -0.00504 0.00260 1.90728 A23 1.88160 0.00053 -0.00267 0.00155 -0.00112 1.88049 A24 1.91979 -0.00038 -0.00324 0.00223 -0.00029 1.91950 A25 2.03740 -0.00017 -0.00724 -0.00755 -0.01554 2.02186 A26 2.09323 0.00109 0.00505 0.00403 0.00912 2.10235 A27 2.07638 -0.00111 -0.00282 -0.00238 -0.00520 2.07118 A28 2.10145 0.00004 -0.00067 -0.00036 -0.00098 2.10047 A29 2.24974 0.00024 -0.00117 0.00138 0.00026 2.25000 A30 2.00649 -0.00023 -0.00009 -0.00177 -0.00188 2.00461 A31 2.02656 -0.00001 0.00121 0.00038 0.00157 2.02813 A32 1.90169 0.00029 0.00042 0.00172 0.00213 1.90383 A33 1.90395 -0.00032 -0.00013 0.00244 0.00225 1.90620 A34 1.90576 0.00011 0.00012 -0.00259 -0.00244 1.90332 A35 1.90274 0.00034 -0.00477 0.00283 -0.00197 1.90077 A36 1.92447 -0.00039 0.00556 -0.00363 0.00199 1.92646 A37 1.92495 -0.00002 -0.00125 -0.00067 -0.00190 1.92306 A38 1.77370 0.00153 0.01291 -0.00216 0.01111 1.78481 A39 2.00430 -0.00470 0.00736 0.00708 0.01462 2.01892 A40 1.91012 0.00137 -0.00319 -0.00668 -0.01007 1.90005 A41 1.96183 0.00030 -0.01379 -0.00996 -0.02418 1.93764 A42 1.92946 -0.00025 -0.00088 -0.00513 -0.00591 1.92355 A43 1.88295 0.00175 -0.00185 0.01509 0.01310 1.89605 A44 1.91119 -0.00036 -0.00493 0.00040 -0.00467 1.90652 A45 1.87252 0.00040 0.00201 0.00183 0.00434 1.87685 A46 1.92065 0.00007 0.00024 0.00187 0.00190 1.92255 A47 2.05600 0.00045 -0.00170 -0.00132 -0.00323 2.05278 A48 1.83507 -0.00025 0.00598 0.00067 0.00676 1.84183 A49 1.86594 -0.00034 -0.00138 -0.00336 -0.00483 1.86111 A50 1.90940 0.00048 -0.00204 0.00756 0.00554 1.91494 A51 1.82577 0.00003 -0.00080 0.00135 0.00067 1.82644 A52 1.92511 0.00010 -0.00483 0.00406 -0.00082 1.92429 A53 1.97939 -0.00059 -0.00019 -0.00604 -0.00641 1.97298 A54 1.91588 0.00005 0.00145 -0.00418 -0.00273 1.91315 A55 1.90650 -0.00006 0.00609 -0.00217 0.00398 1.91048 A56 1.96858 -0.00066 -0.00573 -0.00071 -0.00633 1.96225 A57 1.95223 0.00166 -0.00234 -0.00371 -0.00551 1.94672 A58 1.85093 -0.00067 0.00485 -0.00586 -0.00121 1.84972 A59 1.90474 -0.00078 -0.00387 -0.00000 -0.00410 1.90065 A60 1.87889 0.00072 0.01359 0.01292 0.02652 1.90542 A61 1.90562 -0.00028 -0.00632 -0.00213 -0.00829 1.89733 A62 1.88836 -0.00026 0.00220 -0.00697 -0.00482 1.88354 A63 1.89992 0.00024 0.00565 0.00594 0.01170 1.91162 A64 1.95481 -0.00019 0.00228 -0.00239 -0.00014 1.95467 A65 1.79501 0.00008 -0.00297 0.00076 -0.00177 1.79324 A66 1.96081 0.00038 -0.00410 0.00333 -0.00077 1.96004 A67 1.95696 -0.00024 -0.00334 -0.00049 -0.00401 1.95296 A68 1.97718 -0.00055 -0.00455 -0.01594 -0.02055 1.95663 A69 1.96973 0.00038 0.00470 0.00973 0.01447 1.98420 A70 1.95949 0.00007 -0.00798 0.00082 -0.00747 1.95202 A71 1.77535 -0.00005 -0.00076 0.00147 0.00088 1.77623 A72 1.89648 0.00028 -0.00071 0.00125 0.00027 1.89675 A73 1.87415 -0.00012 0.01085 0.00339 0.01416 1.88831 A74 1.93629 -0.00062 -0.00409 -0.00502 -0.00903 1.92726 A75 1.84696 0.00059 0.00446 0.00411 0.00873 1.85568 A76 1.95895 0.00022 -0.00061 0.00036 -0.00037 1.95858 A77 1.93011 -0.00014 -0.00160 0.00378 0.00183 1.93194 A78 1.89829 0.00009 0.00139 -0.00144 0.00002 1.89831 A79 1.89264 -0.00013 0.00059 -0.00148 -0.00082 1.89182 A80 1.84524 -0.00126 0.00307 -0.00406 -0.00099 1.84425 A81 1.93236 0.00031 -0.00084 -0.00405 -0.00486 1.92749 A82 1.94631 0.00050 -0.00203 0.00346 0.00136 1.94767 A83 1.94638 0.00026 0.00399 -0.00160 0.00196 1.94834 A84 1.90073 0.00057 -0.00274 0.00721 0.00477 1.90550 A85 1.89297 -0.00036 -0.00155 -0.00075 -0.00198 1.89099 A86 1.97659 -0.00019 -0.00068 -0.00626 -0.00740 1.96919 A87 1.96532 -0.00007 0.00250 0.00092 0.00352 1.96884 A88 1.81402 -0.00046 -0.00095 0.00006 -0.00069 1.81333 A89 1.98291 0.00036 0.00135 -0.00270 -0.00123 1.98168 A90 1.87951 0.00022 -0.00190 -0.00028 -0.00205 1.87746 A91 1.82831 0.00012 -0.00092 0.00998 0.00899 1.83730 A92 2.15094 0.00024 -0.00467 0.00012 -0.00421 2.14674 A93 1.99898 -0.00179 0.00098 -0.00389 -0.00258 1.99640 A94 2.12905 0.00163 0.00613 0.00114 0.00759 2.13664 A95 2.15094 0.00036 -0.00066 0.00233 0.00147 2.15241 A96 2.13794 -0.00035 0.00011 -0.00200 -0.00209 2.13585 A97 1.99431 -0.00001 0.00099 -0.00035 0.00052 1.99483 A98 2.10378 -0.00003 0.00041 -0.00069 -0.00029 2.10348 A99 2.21636 0.00020 -0.00225 0.00159 -0.00067 2.21569 A100 1.96304 -0.00017 0.00185 -0.00089 0.00095 1.96400 A101 2.16166 0.00007 0.00066 0.00041 0.00105 2.16271 A102 1.99532 0.00011 0.00378 0.00033 0.00411 1.99944 A103 2.12618 -0.00018 -0.00445 -0.00078 -0.00523 2.12096 A104 2.09493 -0.00018 -0.00109 -0.00038 -0.00149 2.09343 A105 2.06487 0.00025 0.00088 0.00038 0.00128 2.06615 A106 2.12324 -0.00006 0.00016 0.00009 0.00026 2.12351 D1 -1.41308 -0.00074 -0.07740 -0.14926 -0.22673 -1.63981 D2 0.42704 -0.00094 -0.07370 -0.15518 -0.22890 0.19814 D3 2.66991 -0.00077 -0.07281 -0.14782 -0.22053 2.44938 D4 3.08065 0.00052 0.04394 0.09924 0.14314 -3.05940 D5 1.19603 0.00078 0.04173 0.10241 0.14417 1.34020 D6 -1.07065 0.00083 0.04539 0.10628 0.15167 -0.91898 D7 1.17684 0.00058 0.02051 0.05222 0.07271 1.24955 D8 3.00643 -0.00003 0.01869 0.03979 0.05847 3.06490 D9 -1.00733 0.00003 0.01432 0.03603 0.05038 -0.95694 D10 2.90989 -0.00186 0.01663 0.05490 0.07151 2.98140 D11 0.98712 0.00209 0.01315 0.05342 0.06652 1.05364 D12 -1.27538 0.00087 0.01991 0.05803 0.07801 -1.19737 D13 -0.84964 0.00177 0.02873 0.04660 0.07529 -0.77435 D14 1.03728 0.00072 0.03733 0.05186 0.08910 1.12638 D15 -2.96438 0.00030 0.03397 0.05335 0.08744 -2.87694 D16 2.11066 -0.00180 -0.08141 -0.20215 -0.28350 1.82716 D17 0.27319 -0.00130 -0.08191 -0.19331 -0.27522 -0.00203 D18 -1.95365 -0.00112 -0.08673 -0.20490 -0.29169 -2.24534 D19 3.02951 0.00013 -0.02684 -0.03627 -0.06304 2.96647 D20 0.95406 -0.00025 -0.02109 -0.04212 -0.06323 0.89083 D21 -1.15079 -0.00010 -0.01954 -0.04121 -0.06080 -1.21158 D22 -2.96939 0.00296 0.04137 0.04762 0.08894 -2.88046 D23 -0.84704 0.00187 0.03677 0.03773 0.07459 -0.77245 D24 1.27325 0.00191 0.03706 0.05728 0.09429 1.36754 D25 -1.27772 -0.00005 -0.07416 -0.01628 -0.09015 -1.36787 D26 0.87734 -0.00032 -0.08467 -0.01967 -0.10443 0.77291 D27 2.95312 -0.00015 -0.09004 -0.02791 -0.11815 2.83497 D28 1.91444 0.00053 0.05681 0.17614 0.23297 2.14741 D29 -2.43013 0.00062 0.05770 0.17646 0.23417 -2.19596 D30 -0.25614 0.00035 0.05902 0.17849 0.23747 -0.01867 D31 -1.93831 -0.00019 -0.04218 -0.12787 -0.17018 -2.10849 D32 2.33911 -0.00001 -0.04138 -0.12568 -0.16713 2.17197 D33 0.21801 -0.00019 -0.05326 -0.13794 -0.19100 0.02701 D34 -1.19387 0.00015 -0.01956 -0.02794 -0.04775 -1.24162 D35 2.99517 0.00030 -0.01824 -0.03224 -0.05023 2.94494 D36 0.93386 -0.00003 -0.02126 -0.03317 -0.05443 0.87943 D37 3.10201 0.00011 0.01536 0.01832 0.03385 3.13586 D38 -1.07066 -0.00017 0.02139 0.01166 0.03292 -1.03773 D39 1.03876 -0.00008 0.01780 0.01027 0.02801 1.06677 D40 -3.00619 -0.00155 -0.00743 0.02965 0.02204 -2.98415 D41 0.03849 -0.00054 0.03246 -0.00049 0.03215 0.07064 D42 -2.43401 -0.00065 0.00999 0.01961 0.02954 -2.40447 D43 -0.18369 -0.00005 0.00588 0.01950 0.02531 -0.15838 D44 1.84029 -0.00018 0.00549 0.01752 0.02300 1.86329 D45 2.65442 -0.00049 -0.00324 -0.02144 -0.02455 2.62987 D46 0.52844 -0.00006 -0.00148 -0.01904 -0.02026 0.50818 D47 -1.51968 -0.00006 -0.00584 -0.01921 -0.02490 -1.54458 D48 3.08885 -0.00318 0.04592 0.03745 0.08326 -3.11107 D49 0.93727 0.00134 0.03623 0.03547 0.07147 1.00874 D50 -1.16790 -0.00092 0.04859 0.02655 0.07501 -1.09289 D51 -0.86486 -0.00027 -0.01186 -0.04009 -0.05195 -0.91681 D52 1.41499 -0.00001 -0.00843 -0.04884 -0.05722 1.35777 D53 -2.89943 -0.00016 -0.00878 -0.03671 -0.04548 -2.94491 D54 1.24940 0.00054 0.01426 0.02022 0.03466 1.28407 D55 -0.89555 -0.00005 0.01695 0.01839 0.03519 -0.86036 D56 -2.97081 0.00030 0.01531 0.02297 0.03825 -2.93256 D57 -1.72618 0.00039 0.00169 0.01153 0.01340 -1.71278 D58 2.41205 -0.00019 0.00438 0.00970 0.01393 2.42598 D59 0.33679 0.00016 0.00274 0.01429 0.01698 0.35378 D60 0.11790 0.00079 -0.01438 0.01498 0.00038 0.11827 D61 -3.02448 -0.00048 0.00121 -0.01476 -0.01364 -3.03812 D62 3.09107 0.00083 -0.00193 0.02361 0.02162 3.11269 D63 -0.05131 -0.00044 0.01366 -0.00613 0.00760 -0.04371 D64 3.03049 0.00038 0.00442 0.01074 0.01501 3.04550 D65 -0.11676 0.00026 0.00287 0.00453 0.00722 -0.10955 D66 0.05571 0.00014 -0.00887 0.00158 -0.00722 0.04848 D67 -3.09154 0.00002 -0.01043 -0.00463 -0.01502 -3.10656 D68 -3.11589 -0.00074 0.00489 -0.02031 -0.01558 -3.13147 D69 0.02648 0.00052 -0.01087 0.00918 -0.00171 0.02477 D70 -0.00605 -0.00065 0.00313 -0.02073 -0.01775 -0.02379 D71 3.13632 0.00061 -0.01263 0.00876 -0.00388 3.13245 D72 3.13778 -0.00012 -0.00324 -0.00418 -0.00750 3.13028 D73 -0.00127 -0.00023 0.00206 -0.00651 -0.00450 -0.00576 D74 0.02824 -0.00021 -0.00144 -0.00373 -0.00525 0.02299 D75 -3.11081 -0.00032 0.00386 -0.00605 -0.00225 -3.11306 D76 1.25964 0.00021 0.01875 0.02106 0.03976 1.29941 D77 -2.99284 0.00020 0.01629 0.02404 0.04033 -2.95252 D78 -0.85504 -0.00025 0.02509 0.01389 0.03899 -0.81605 D79 -2.94734 0.00019 0.01593 0.02666 0.04258 -2.90476 D80 -0.91664 0.00018 0.01348 0.02964 0.04314 -0.87350 D81 1.22116 -0.00027 0.02227 0.01949 0.04180 1.26296 D82 -0.83169 0.00013 0.01488 0.02537 0.04021 -0.79148 D83 1.19900 0.00012 0.01242 0.02836 0.04078 1.23978 D84 -2.94638 -0.00033 0.02122 0.01820 0.03944 -2.90694 D85 -0.79832 0.00110 -0.05684 -0.00790 -0.06477 -0.86309 D86 -2.97947 0.00001 -0.04789 -0.00256 -0.05014 -3.02961 D87 1.23749 0.00036 -0.04589 -0.00734 -0.05307 1.18442 D88 1.21808 0.00010 -0.04480 -0.01297 -0.05793 1.16016 D89 -0.96307 -0.00099 -0.03586 -0.00763 -0.04330 -1.00637 D90 -3.02930 -0.00064 -0.03385 -0.01241 -0.04623 -3.07552 D91 -2.93335 0.00118 -0.05617 -0.01539 -0.07184 -3.00519 D92 1.16868 0.00009 -0.04722 -0.01005 -0.05721 1.11147 D93 -0.89754 0.00045 -0.04522 -0.01483 -0.06014 -0.95768 D94 1.77696 0.00034 -0.00177 -0.00747 -0.00930 1.76766 D95 -0.23160 0.00014 -0.00788 -0.01170 -0.01971 -0.25131 D96 -2.33923 0.00018 -0.00009 -0.01328 -0.01345 -2.35269 D97 -2.34180 0.00052 -0.00795 -0.00635 -0.01429 -2.35609 D98 1.93282 0.00032 -0.01407 -0.01058 -0.02469 1.90813 D99 -0.17481 0.00036 -0.00627 -0.01216 -0.01844 -0.19325 D100 -0.28292 0.00023 -0.00229 -0.00886 -0.01123 -0.29416 D101 -2.29149 0.00003 -0.00841 -0.01309 -0.02164 -2.31312 D102 1.88407 0.00007 -0.00062 -0.01467 -0.01538 1.86869 D103 -2.76473 -0.00001 -0.00774 0.00660 -0.00110 -2.76582 D104 -0.64573 0.00013 -0.00477 0.01115 0.00642 -0.63931 D105 1.32795 0.00008 0.00673 0.01607 0.02279 1.35073 D106 1.43912 -0.00029 -0.00465 -0.00019 -0.00480 1.43432 D107 -2.72507 -0.00015 -0.00168 0.00435 0.00272 -2.72235 D108 -0.75140 -0.00020 0.00982 0.00928 0.01909 -0.73231 D109 -0.70387 0.00009 -0.01083 0.01100 0.00023 -0.70364 D110 1.41513 0.00023 -0.00787 0.01555 0.00776 1.42288 D111 -2.89438 0.00018 0.00363 0.02047 0.02412 -2.87027 D112 3.00963 -0.00004 0.01944 -0.01284 0.00663 3.01625 D113 -1.22971 0.00022 0.02153 -0.00850 0.01295 -1.21676 D114 0.84684 0.00004 0.02203 -0.00895 0.01305 0.85989 D115 -1.08290 -0.00029 0.00797 -0.01641 -0.00835 -1.09125 D116 0.96095 -0.00003 0.01007 -0.01207 -0.00203 0.95893 D117 3.03750 -0.00022 0.01057 -0.01251 -0.00193 3.03558 D118 0.96652 -0.00003 0.01856 -0.00208 0.01646 0.98298 D119 3.01037 0.00023 0.02065 0.00226 0.02278 3.03315 D120 -1.19626 0.00004 0.02115 0.00181 0.02288 -1.17338 D121 0.64336 -0.00048 0.00017 -0.00675 -0.00664 0.63672 D122 -1.48080 0.00003 0.00370 0.00650 0.01016 -1.47064 D123 2.81205 -0.00022 0.00093 0.00323 0.00420 2.81624 D124 2.64356 -0.00063 0.00371 -0.01186 -0.00819 2.63537 D125 0.51939 -0.00013 0.00724 0.00139 0.00861 0.52800 D126 -1.47094 -0.00038 0.00447 -0.00188 0.00265 -1.46829 D127 -1.52937 -0.00024 -0.00445 -0.00767 -0.01220 -1.54157 D128 2.62966 0.00026 -0.00092 0.00557 0.00460 2.63425 D129 0.63932 0.00001 -0.00369 0.00231 -0.00137 0.63796 D130 -2.99019 -0.00051 0.01517 0.00005 0.01519 -2.97500 D131 1.19161 -0.00024 0.01221 0.00838 0.02060 1.21222 D132 -0.89677 -0.00033 0.01308 0.00563 0.01873 -0.87804 D133 1.19481 -0.00005 0.01822 0.00153 0.01978 1.21459 D134 -0.90658 0.00022 0.01526 0.00987 0.02520 -0.88138 D135 -2.99496 0.00013 0.01613 0.00711 0.02333 -2.97163 D136 -0.88517 0.00001 0.01721 0.00197 0.01918 -0.86598 D137 -2.98655 0.00027 0.01425 0.01030 0.02460 -2.96195 D138 1.20825 0.00019 0.01512 0.00755 0.02273 1.23098 D139 -1.21402 0.00094 -0.02043 0.02258 0.00219 -1.21183 D140 2.79815 0.00089 -0.02449 0.02963 0.00516 2.80330 D141 0.78158 0.00041 -0.02291 0.01908 -0.00388 0.77769 D142 0.83542 -0.00027 -0.01485 0.01392 -0.00092 0.83450 D143 -1.43560 -0.00031 -0.01892 0.02096 0.00204 -1.43355 D144 2.83102 -0.00080 -0.01734 0.01041 -0.00700 2.82402 D145 2.92840 0.00036 -0.01643 0.02137 0.00489 2.93329 D146 0.65738 0.00032 -0.02050 0.02841 0.00786 0.66524 D147 -1.35919 -0.00017 -0.01892 0.01786 -0.00118 -1.36037 D148 0.25440 -0.00088 -0.01605 0.02727 0.01149 0.26588 D149 -2.98276 0.00003 0.02321 -0.00251 0.02081 -2.96195 D150 2.53104 -0.00090 -0.01355 0.01670 0.00307 2.53411 D151 -0.70612 0.00001 0.02571 -0.01308 0.01240 -0.69372 D152 -1.70557 -0.00037 -0.01565 0.02121 0.00560 -1.69997 D153 1.34046 0.00054 0.02360 -0.00857 0.01493 1.35539 D154 -3.13842 -0.00025 0.01011 -0.00169 0.00836 -3.13006 D155 -0.01471 0.00003 0.00698 0.00438 0.01128 -0.00343 D156 0.00043 -0.00013 0.00434 0.00082 0.00513 0.00556 D157 3.12414 0.00014 0.00121 0.00688 0.00804 3.13219 D158 -0.02781 0.00018 -0.00096 0.00125 0.00027 -0.02754 D159 3.13227 -0.00011 0.00230 -0.00502 -0.00276 3.12951 D160 3.11985 0.00030 0.00070 0.00791 0.00855 3.12840 D161 -0.00325 0.00001 0.00397 0.00163 0.00553 0.00227 Item Value Threshold Converged? Maximum Force 0.007663 0.002500 NO RMS Force 0.000915 0.001667 YES Maximum Displacement 1.002149 0.010000 NO RMS Displacement 0.179383 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.434009 2.816675 0.755600 2 15 0 -2.245074 2.152509 -1.461757 3 8 0 -1.811137 2.238109 0.120147 4 8 0 0.413218 1.465989 0.864990 5 8 0 -3.584474 1.256094 -1.315637 6 8 0 0.302456 3.570671 -0.457484 7 8 0 -1.148842 1.236224 -2.138133 8 8 0 -2.242945 -1.250092 -1.920214 9 8 0 3.477773 -2.383267 2.863165 10 8 0 3.128747 0.068913 3.974459 11 8 0 -3.271879 -1.884882 1.560792 12 8 0 -4.100455 -3.258798 -1.644179 13 8 0 -6.495706 -0.067305 1.105444 14 8 0 2.635535 -0.455599 0.451889 15 8 0 -4.973866 -0.444130 -1.062125 16 8 0 -0.649848 3.584366 1.994485 17 8 0 -2.486081 3.468745 -2.070372 18 8 0 -6.476248 -2.235935 1.673080 19 8 0 5.617744 0.645580 0.642272 20 8 0 7.301688 -0.586562 -3.418137 21 7 0 4.705662 -1.230701 -0.355011 22 7 0 6.425879 -0.023824 -1.382857 23 6 0 1.715936 1.511472 1.496696 24 6 0 -3.767812 0.097358 -0.528026 25 6 0 3.663003 -1.406251 0.666049 26 6 0 2.212466 0.100668 1.706424 27 6 0 -2.626206 -0.935234 -0.584102 28 6 0 4.090639 -1.305875 2.157436 29 6 0 3.458566 0.028490 2.603599 30 6 0 -3.054572 -2.196675 0.194562 31 6 0 -4.389996 -2.739824 -0.342704 32 6 0 -5.457247 -1.635597 -0.430018 33 6 0 -6.164885 -1.355792 0.910696 34 6 0 5.583396 -0.136382 -0.295114 35 6 0 6.498068 -0.834801 -2.536588 36 6 0 4.695426 -2.060411 -1.465540 37 6 0 5.532264 -1.924403 -2.513999 38 1 0 -0.136358 4.402812 -0.709822 39 1 0 -1.458075 0.308482 -2.345578 40 1 0 -2.907415 -1.871790 -2.274197 41 1 0 4.165934 -2.904695 3.295029 42 1 0 3.566757 0.834958 4.370172 43 1 0 -2.415128 -1.709332 1.980643 44 1 0 -4.912159 -3.622308 -2.031971 45 1 0 -6.262680 0.426180 0.293908 46 1 0 7.058061 0.768849 -1.352293 47 1 0 1.627313 2.005242 2.471012 48 1 0 2.405883 2.066701 0.853264 49 1 0 -3.917506 0.398674 0.517597 50 1 0 3.276216 -2.419032 0.518631 51 1 0 1.411065 -0.511373 2.142983 52 1 0 -1.736096 -0.513328 -0.106729 53 1 0 5.174699 -1.302836 2.277892 54 1 0 4.139102 0.839354 2.324286 55 1 0 -2.287297 -2.970946 0.062326 56 1 0 -4.756993 -3.521156 0.329958 57 1 0 -6.247608 -1.990834 -1.105813 58 1 0 3.958313 -2.854999 -1.427768 59 1 0 5.499714 -2.600123 -3.357856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1339870 0.0456961 0.0438938 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5078.7517217215 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19741335 A.U. after 15 cycles Convg = 0.8880D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009113994 RMS 0.001447834 Step number 17 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 9.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00237 0.00463 0.00537 0.00767 Eigenvalues --- 0.00858 0.00974 0.01204 0.01303 0.01320 Eigenvalues --- 0.01331 0.01359 0.01427 0.01944 0.02044 Eigenvalues --- 0.02456 0.02563 0.02596 0.02656 0.02667 Eigenvalues --- 0.02738 0.02790 0.02823 0.02860 0.03174 Eigenvalues --- 0.03245 0.03292 0.03610 0.03663 0.04082 Eigenvalues --- 0.04288 0.04340 0.04761 0.04905 0.04971 Eigenvalues --- 0.05097 0.05192 0.05208 0.05279 0.05340 Eigenvalues --- 0.05362 0.05432 0.05477 0.05547 0.05578 Eigenvalues --- 0.05756 0.05820 0.05861 0.05985 0.06217 Eigenvalues --- 0.06376 0.06614 0.06669 0.06813 0.07084 Eigenvalues --- 0.07240 0.07658 0.07903 0.08210 0.08749 Eigenvalues --- 0.09948 0.10126 0.11313 0.11601 0.12396 Eigenvalues --- 0.12903 0.13699 0.13904 0.14106 0.14673 Eigenvalues --- 0.15191 0.15394 0.15533 0.15743 0.15780 Eigenvalues --- 0.15995 0.15998 0.16002 0.16005 0.16035 Eigenvalues --- 0.16048 0.16135 0.16195 0.16411 0.16663 Eigenvalues --- 0.16937 0.17358 0.17591 0.18031 0.19638 Eigenvalues --- 0.20187 0.20262 0.21009 0.21446 0.21906 Eigenvalues --- 0.22034 0.22407 0.22565 0.22943 0.23069 Eigenvalues --- 0.23915 0.24262 0.24574 0.24776 0.24986 Eigenvalues --- 0.25005 0.25199 0.25410 0.25893 0.26323 Eigenvalues --- 0.26876 0.27120 0.27219 0.27765 0.27976 Eigenvalues --- 0.29231 0.33605 0.33847 0.33926 0.34129 Eigenvalues --- 0.34288 0.34305 0.34404 0.34421 0.34448 Eigenvalues --- 0.34453 0.34589 0.36465 0.37216 0.37469 Eigenvalues --- 0.38006 0.38350 0.38964 0.40891 0.41321 Eigenvalues --- 0.41431 0.41562 0.42189 0.46042 0.48036 Eigenvalues --- 0.48500 0.49057 0.50575 0.51197 0.51248 Eigenvalues --- 0.51358 0.51385 0.51978 0.52329 0.53938 Eigenvalues --- 0.55223 0.57037 0.60459 0.61052 0.62709 Eigenvalues --- 0.63091 0.67533 0.77106 0.77720 0.80096 Eigenvalues --- 0.91724 0.92826 0.93636 0.94310 0.94799 Eigenvalues --- 0.95987 0.96335 0.98012 1.00437 1.00680 Eigenvalues --- 1.038661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.33037 0.03309 -0.48100 0.66968 -0.54865 DIIS coeff's: 0.22612 0.04056 -0.21969 0.22218 -0.16915 DIIS coeff's: -0.19632 0.16993 0.08599 -0.11961 -0.24305 DIIS coeff's: 0.19877 0.00078 Cosine: 0.439 > 0.000 Length: 3.255 GDIIS step was calculated using 17 of the last 17 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.12321844 RMS(Int)= 0.01295924 Iteration 2 RMS(Cart)= 0.01724831 RMS(Int)= 0.00058571 Iteration 3 RMS(Cart)= 0.00065503 RMS(Int)= 0.00025126 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00025126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06755 0.00288 0.00330 0.00079 0.00408 3.07163 R2 3.02008 0.00226 0.00377 0.00196 0.00573 3.02581 R3 3.03680 0.00314 0.00276 -0.00126 0.00149 3.03829 R4 2.78424 -0.00003 0.00008 0.00107 0.00115 2.78539 R5 3.10402 0.00260 0.00913 0.00478 0.01391 3.11793 R6 3.05815 -0.00594 0.00729 0.00215 0.00944 3.06759 R7 2.98720 0.00750 -0.00443 -0.00374 -0.00818 2.97902 R8 2.77794 -0.00098 0.00004 0.00013 0.00016 2.77811 R9 2.73730 0.00020 0.00340 -0.00031 0.00309 2.74039 R10 2.67021 -0.00185 -0.00174 0.00063 -0.00111 2.66911 R11 1.84061 -0.00009 0.00209 -0.00026 0.00183 1.84244 R12 1.88912 -0.00666 0.00920 -0.00216 0.00703 1.89616 R13 2.69325 -0.00011 0.00209 0.00372 0.00581 2.69907 R14 1.84510 0.00242 0.00178 0.00262 0.00441 1.84951 R15 2.69538 -0.00260 0.00280 0.00030 0.00310 2.69848 R16 1.82430 0.00072 -0.00113 0.00027 -0.00087 1.82344 R17 2.66557 0.00260 -0.00026 0.00499 0.00473 2.67030 R18 1.82754 -0.00025 -0.00056 -0.00042 -0.00098 1.82656 R19 2.67983 0.00034 -0.00163 -0.00039 -0.00202 2.67781 R20 1.83324 -0.00007 -0.00014 -0.00001 -0.00015 1.83310 R21 2.70370 0.00152 0.00171 0.00195 0.00366 2.70736 R22 1.83351 -0.00027 0.00018 -0.00006 0.00012 1.83362 R23 2.54066 0.00123 0.00184 0.00041 0.00225 2.54291 R24 1.84809 0.00046 0.00132 -0.00035 0.00097 1.84906 R25 2.67601 0.00178 -0.00125 0.00299 0.00176 2.67777 R26 2.71377 -0.00004 0.00119 0.00039 0.00201 2.71578 R27 2.69446 -0.00118 0.00237 0.00219 0.00452 2.69898 R28 2.70753 -0.00221 -0.00067 -0.00156 -0.00223 2.70529 R29 2.27775 -0.00142 -0.00016 -0.00050 -0.00066 2.27708 R30 2.30774 0.00063 0.00010 0.00168 0.00178 2.30952 R31 2.30249 0.00011 -0.00060 0.00054 -0.00007 2.30242 R32 2.77765 -0.00006 0.00283 -0.00181 0.00102 2.77867 R33 2.65339 -0.00122 0.00035 -0.00304 -0.00269 2.65070 R34 2.61971 -0.00087 0.00098 -0.00114 -0.00014 2.61957 R35 2.60867 -0.00031 0.00033 -0.00069 -0.00037 2.60829 R36 2.66846 0.00056 0.00188 -0.00022 0.00165 2.67010 R37 1.91686 -0.00003 0.00084 -0.00077 0.00007 1.91693 R38 2.85399 -0.00005 -0.00045 0.00062 0.00017 2.85416 R39 2.07091 -0.00030 -0.00034 -0.00082 -0.00116 2.06976 R40 2.06863 -0.00013 0.00015 0.00008 0.00023 2.06886 R41 2.91083 -0.00324 0.00261 -0.00067 0.00202 2.91284 R42 2.07571 -0.00103 0.00061 -0.00213 -0.00153 2.07419 R43 2.93801 0.00015 -0.00351 -0.00583 -0.00978 2.92823 R44 2.06756 0.00069 -0.00110 0.00061 -0.00049 2.06707 R45 2.90483 0.00010 -0.00196 -0.00063 -0.00231 2.90252 R46 2.07648 0.00013 -0.00044 0.00012 -0.00032 2.07616 R47 2.91597 0.00041 -0.00096 0.00267 0.00171 2.91768 R48 2.06853 0.00036 -0.00204 -0.00047 -0.00251 2.06602 R49 2.91478 0.00079 0.00197 0.00238 0.00409 2.91887 R50 2.06119 0.00093 -0.00144 -0.00026 -0.00171 2.05949 R51 2.06892 -0.00193 0.00055 -0.00128 -0.00073 2.06819 R52 2.90737 -0.00220 0.00327 -0.00254 0.00076 2.90813 R53 2.07499 -0.00006 -0.00095 -0.00004 -0.00099 2.07400 R54 2.90672 0.00107 -0.00182 0.00079 -0.00110 2.90562 R55 2.06806 0.00030 -0.00072 0.00031 -0.00041 2.06765 R56 2.91322 0.00054 0.00001 0.00005 0.00006 2.91328 R57 2.07660 -0.00046 0.00046 -0.00058 -0.00012 2.07648 R58 2.75182 -0.00083 0.00116 -0.00116 -0.00000 2.75182 R59 2.54802 0.00031 -0.00021 0.00097 0.00077 2.54879 R60 2.04940 -0.00003 0.00084 -0.00075 0.00009 2.04949 R61 2.04383 0.00003 0.00084 -0.00082 0.00002 2.04385 A1 1.74701 -0.00051 -0.00753 -0.00666 -0.01376 1.73325 A2 1.83435 -0.00048 0.00119 -0.00149 0.00012 1.83447 A3 1.97208 0.00042 0.00727 0.00829 0.01548 1.98756 A4 1.77753 0.00007 -0.00060 0.00128 0.00105 1.77858 A5 2.04932 0.00032 -0.00061 -0.00115 -0.00180 2.04753 A6 2.04587 0.00002 -0.00178 -0.00156 -0.00346 2.04242 A7 1.73206 0.00151 -0.00735 -0.00805 -0.01511 1.71695 A8 1.83286 0.00138 0.01203 0.00786 0.02014 1.85300 A9 1.97727 0.00044 -0.00485 -0.00221 -0.00711 1.97016 A10 1.86661 -0.00638 -0.00208 0.00574 0.00413 1.87074 A11 1.97977 0.00232 0.00532 0.00552 0.01075 1.99051 A12 2.04379 0.00056 -0.00382 -0.00832 -0.01212 2.03167 A13 2.23916 0.00114 -0.02728 -0.01513 -0.04241 2.19675 A14 2.07154 0.00021 -0.00790 -0.00230 -0.01020 2.06135 A15 2.22933 -0.00911 -0.00513 0.00176 -0.00336 2.22597 A16 1.97138 -0.00060 -0.00218 -0.00171 -0.00390 1.96748 A17 1.99568 -0.00208 0.00547 0.00536 0.01083 2.00651 A18 1.87291 0.00293 -0.00604 0.01192 0.00588 1.87879 A19 1.89974 -0.00043 0.00013 -0.00458 -0.00445 1.89528 A20 1.89069 -0.00024 0.00238 0.00017 0.00255 1.89324 A21 1.89801 0.00070 -0.00101 0.00215 0.00113 1.89915 A22 1.90728 -0.00025 0.00205 -0.00102 0.00103 1.90831 A23 1.88049 0.00149 -0.00105 0.00429 0.00324 1.88373 A24 1.91950 0.00056 0.00339 -0.00112 0.00081 1.92031 A25 2.02186 -0.00098 -0.00108 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A81 1.92749 0.00133 -0.00729 0.00335 -0.00390 1.92359 A82 1.94767 0.00046 0.00132 -0.00056 0.00076 1.94843 A83 1.94834 0.00042 0.00002 -0.00002 -0.00032 1.94802 A84 1.90550 0.00019 0.00449 0.00152 0.00600 1.91151 A85 1.89099 -0.00021 0.00352 0.00056 0.00420 1.89519 A86 1.96919 -0.00042 -0.00670 -0.00044 -0.00751 1.96168 A87 1.96884 0.00025 0.00518 0.00255 0.00795 1.97679 A88 1.81333 -0.00053 -0.00174 0.00003 -0.00168 1.81164 A89 1.98168 0.00038 0.00313 -0.00030 0.00291 1.98459 A90 1.87746 0.00084 0.00103 -0.00030 0.00070 1.87816 A91 1.83730 -0.00057 -0.00104 -0.00180 -0.00288 1.83443 A92 2.14674 0.00100 0.00118 -0.00033 0.00092 2.14766 A93 1.99640 -0.00065 -0.00252 0.00207 -0.00037 1.99603 A94 2.13664 -0.00030 0.00179 -0.00114 0.00073 2.13737 A95 2.15241 0.00041 -0.00015 -0.00034 -0.00042 2.15199 A96 2.13585 -0.00036 0.00027 0.00042 0.00077 2.13662 A97 1.99483 -0.00005 -0.00036 -0.00003 -0.00035 1.99448 A98 2.10348 0.00012 -0.00025 -0.00033 -0.00057 2.10291 A99 2.21569 0.00047 0.00107 0.00031 0.00139 2.21708 A100 1.96400 -0.00059 -0.00083 0.00004 -0.00080 1.96319 A101 2.16271 0.00011 0.00088 -0.00149 -0.00059 2.16212 A102 1.99944 -0.00061 0.00010 0.00016 0.00025 1.99968 A103 2.12096 0.00051 -0.00100 0.00137 0.00035 2.12131 A104 2.09343 0.00012 -0.00021 0.00024 0.00005 2.09348 A105 2.06615 0.00005 0.00005 0.00067 0.00071 2.06686 A106 2.12351 -0.00017 0.00016 -0.00090 -0.00074 2.12276 D1 -1.63981 0.00062 -0.11864 -0.08362 -0.20205 -1.84187 D2 0.19814 0.00040 -0.12025 -0.08483 -0.20539 -0.00725 D3 2.44938 0.00035 -0.11679 -0.08224 -0.19892 2.25046 D4 -3.05940 0.00002 0.07514 0.06342 0.13819 -2.92121 D5 1.34020 0.00066 0.07477 0.06651 0.14160 1.48180 D6 -0.91898 0.00035 0.07819 0.06830 0.14654 -0.77243 D7 1.24955 0.00035 0.04343 0.03103 0.07470 1.32425 D8 3.06490 -0.00031 0.03673 0.02388 0.06031 3.12521 D9 -0.95694 0.00018 0.03401 0.02234 0.05641 -0.90053 D10 2.98140 -0.00202 0.04044 0.05352 0.09350 3.07490 D11 1.05364 0.00391 0.04066 0.04802 0.08901 1.14266 D12 -1.19737 0.00181 0.03978 0.05423 0.09414 -1.10323 D13 -0.77435 0.00278 0.00679 0.04589 0.05275 -0.72160 D14 1.12638 0.00309 0.01708 0.05293 0.06990 1.19628 D15 -2.87694 0.00032 0.01460 0.05086 0.06548 -2.81145 D16 1.82716 -0.00105 -0.15280 -0.12848 -0.28147 1.54570 D17 -0.00203 -0.00098 -0.14955 -0.12467 -0.27408 -0.27611 D18 -2.24534 0.00110 -0.15213 -0.13079 -0.28287 -2.52821 D19 2.96647 0.00066 -0.03570 -0.01581 -0.05154 2.91493 D20 0.89083 -0.00006 -0.03520 -0.01990 -0.05509 0.83574 D21 -1.21158 -0.00010 -0.03619 -0.01867 -0.05484 -1.26642 D22 -2.88046 0.00549 0.06421 0.03306 0.09744 -2.78301 D23 -0.77245 0.00505 0.06505 0.02640 0.09133 -0.68111 D24 1.36754 0.00318 0.06373 0.03889 0.10258 1.47012 D25 -1.36787 0.00084 0.17718 0.00103 0.17820 -1.18967 D26 0.77291 0.00035 0.18582 -0.00450 0.18091 0.95382 D27 2.83497 0.00205 0.17496 -0.00434 0.17103 3.00600 D28 2.14741 0.00089 0.11519 0.16547 0.28153 2.42895 D29 -2.19596 0.00121 0.11554 0.16530 0.27997 -1.91600 D30 -0.01867 0.00130 0.11864 0.16835 0.28700 0.26833 D31 -2.10849 -0.00057 -0.11919 -0.08447 -0.20427 -2.31276 D32 2.17197 -0.00028 -0.11774 -0.08260 -0.19974 1.97223 D33 0.02701 0.00023 -0.12790 -0.08371 -0.21161 -0.18460 D34 -1.24162 0.00017 -0.03772 -0.00146 -0.03928 -1.28091 D35 2.94494 0.00028 -0.03293 -0.00224 -0.03501 2.90992 D36 0.87943 0.00053 -0.03927 -0.00033 -0.03966 0.83977 D37 3.13586 -0.00030 0.02729 0.00781 0.03520 -3.11213 D38 -1.03773 -0.00040 0.02202 0.00665 0.02859 -1.00914 D39 1.06677 0.00056 0.02253 0.00926 0.03176 1.09852 D40 -2.98415 -0.00189 0.00285 -0.01245 -0.00951 -2.99366 D41 0.07064 -0.00130 0.01377 -0.00490 0.00877 0.07941 D42 -2.40447 -0.00169 0.02158 0.00130 0.02302 -2.38145 D43 -0.15838 -0.00014 0.01878 0.00034 0.01941 -0.13896 D44 1.86329 -0.00009 0.02012 0.00391 0.02395 1.88725 D45 2.62987 0.00008 -0.01293 -0.00406 -0.01716 2.61271 D46 0.50818 -0.00017 -0.01204 -0.00370 -0.01623 0.49195 D47 -1.54458 0.00034 -0.01402 -0.00157 -0.01569 -1.56027 D48 -3.11107 -0.00443 0.00399 0.01861 0.02259 -3.08848 D49 1.00874 0.00118 0.00304 0.01126 0.01423 1.02297 D50 -1.09289 0.00001 0.00388 0.01182 0.01585 -1.07703 D51 -0.91681 0.00120 -0.01590 0.00133 -0.01439 -0.93120 D52 1.35777 0.00158 -0.01279 0.00282 -0.00990 1.34787 D53 -2.94491 0.00071 -0.01256 0.00188 -0.01064 -2.95555 D54 1.28407 0.00027 0.01230 0.01318 0.02500 1.30907 D55 -0.86036 0.00005 0.01392 0.01143 0.02575 -0.83461 D56 -2.93256 -0.00007 0.01349 0.01375 0.02735 -2.90521 D57 -1.71278 0.00028 0.01367 0.00743 0.02061 -1.69218 D58 2.42598 0.00006 0.01528 0.00568 0.02136 2.44733 D59 0.35378 -0.00006 0.01486 0.00801 0.02295 0.37673 D60 0.11827 0.00040 0.00696 -0.00644 0.00059 0.11886 D61 -3.03812 -0.00008 0.00234 -0.00187 0.00044 -3.03769 D62 3.11269 0.00028 0.00541 -0.00067 0.00483 3.11752 D63 -0.04371 -0.00020 0.00080 0.00390 0.00467 -0.03904 D64 3.04550 0.00008 -0.00135 0.00103 -0.00031 3.04519 D65 -0.10955 0.00024 -0.00380 0.00427 0.00047 -0.10908 D66 0.04848 -0.00000 -0.00024 -0.00440 -0.00463 0.04385 D67 -3.10656 0.00016 -0.00269 -0.00115 -0.00386 -3.11042 D68 -3.13147 -0.00017 -0.00527 0.00382 -0.00137 -3.13285 D69 0.02477 0.00031 -0.00052 -0.00069 -0.00121 0.02356 D70 -0.02379 -0.00005 -0.00695 0.00609 -0.00079 -0.02458 D71 3.13245 0.00042 -0.00220 0.00158 -0.00063 3.13182 D72 3.13028 0.00010 -0.00165 0.00190 0.00027 3.13055 D73 -0.00576 -0.00018 -0.00025 -0.00220 -0.00241 -0.00818 D74 0.02299 -0.00002 0.00006 -0.00040 -0.00031 0.02268 D75 -3.11306 -0.00029 0.00147 -0.00450 -0.00300 -3.11605 D76 1.29941 -0.00030 -0.00056 -0.02424 -0.02463 1.27478 D77 -2.95252 0.00014 0.00045 -0.02206 -0.02176 -2.97427 D78 -0.81605 -0.00037 0.00076 -0.02807 -0.02733 -0.84338 D79 -2.90476 -0.00031 0.00072 -0.02311 -0.02223 -2.92700 D80 -0.87350 0.00012 0.00173 -0.02094 -0.01936 -0.89287 D81 1.26296 -0.00038 0.00204 -0.02695 -0.02493 1.23803 D82 -0.79148 -0.00023 0.00212 -0.02351 -0.02123 -0.81271 D83 1.23978 0.00021 0.00313 -0.02134 -0.01836 1.22142 D84 -2.90694 -0.00030 0.00344 -0.02735 -0.02393 -2.93087 D85 -0.86309 0.00327 0.00505 -0.00628 -0.00113 -0.86421 D86 -3.02961 0.00091 0.00294 -0.00711 -0.00424 -3.03385 D87 1.18442 0.00142 -0.00262 -0.00050 -0.00303 1.18139 D88 1.16016 0.00115 0.00758 -0.01202 -0.00420 1.15596 D89 -1.00637 -0.00122 0.00547 -0.01284 -0.00731 -1.01368 D90 -3.07552 -0.00070 -0.00009 -0.00623 -0.00610 -3.08163 D91 -3.00519 0.00296 0.00676 -0.01546 -0.00866 -3.01385 D92 1.11147 0.00060 0.00465 -0.01628 -0.01177 1.09970 D93 -0.95768 0.00111 -0.00091 -0.00967 -0.01056 -0.96825 D94 1.76766 0.00023 -0.01518 0.00853 -0.00676 1.76090 D95 -0.25131 0.00045 -0.01739 0.00335 -0.01391 -0.26522 D96 -2.35269 -0.00031 -0.01817 0.00300 -0.01501 -2.36770 D97 -2.35609 0.00125 -0.01822 0.00972 -0.00863 -2.36472 D98 1.90813 0.00148 -0.02044 0.00454 -0.01578 1.89234 D99 -0.19325 0.00072 -0.02121 0.00419 -0.01688 -0.21013 D100 -0.29416 0.00024 -0.01706 0.00487 -0.01216 -0.30632 D101 -2.31312 0.00046 -0.01927 -0.00031 -0.01932 -2.33244 D102 1.86869 -0.00030 -0.02005 -0.00067 -0.02042 1.84827 D103 -2.76582 0.00087 -0.00235 0.00523 0.00306 -2.76277 D104 -0.63931 0.00070 0.00151 0.00547 0.00718 -0.63213 D105 1.35073 -0.00001 0.00699 0.00355 0.01048 1.36121 D106 1.43432 0.00037 -0.00383 0.00180 -0.00198 1.43234 D107 -2.72235 0.00019 0.00002 0.00204 0.00214 -2.72020 D108 -0.73231 -0.00052 0.00551 0.00012 0.00544 -0.72687 D109 -0.70364 0.00055 -0.00262 0.00639 0.00375 -0.69989 D110 1.42288 0.00037 0.00123 0.00662 0.00787 1.43075 D111 -2.87027 -0.00033 0.00672 0.00470 0.01117 -2.85909 D112 3.01625 0.00088 -0.01581 0.01465 -0.00105 3.01520 D113 -1.21676 0.00064 -0.01663 0.01346 -0.00304 -1.21979 D114 0.85989 0.00035 -0.01676 0.01176 -0.00493 0.85497 D115 -1.09125 0.00042 -0.00197 0.01117 0.00916 -1.08209 D116 0.95893 0.00018 -0.00278 0.00998 0.00718 0.96610 D117 3.03558 -0.00011 -0.00291 0.00828 0.00529 3.04086 D118 0.98298 -0.00022 0.00418 0.00933 0.01357 0.99654 D119 3.03315 -0.00046 0.00337 0.00814 0.01158 3.04473 D120 -1.17338 -0.00076 0.00324 0.00644 0.00969 -1.16369 D121 0.63672 0.00022 0.00592 -0.00501 0.00090 0.63762 D122 -1.47064 0.00053 0.01326 0.00231 0.01558 -1.45506 D123 2.81624 0.00040 0.01165 -0.00018 0.01176 2.82801 D124 2.63537 -0.00082 0.00256 -0.01236 -0.01004 2.62533 D125 0.52800 -0.00051 0.00990 -0.00503 0.00465 0.53265 D126 -1.46829 -0.00063 0.00829 -0.00752 0.00083 -1.46746 D127 -1.54157 0.00010 0.00277 -0.00851 -0.00601 -1.54758 D128 2.63425 0.00041 0.01011 -0.00118 0.00867 2.64292 D129 0.63796 0.00028 0.00850 -0.00367 0.00485 0.64281 D130 -2.97500 0.00054 -0.02355 0.00144 -0.02212 -2.99712 D131 1.21222 0.00007 -0.01354 0.00047 -0.01298 1.19923 D132 -0.87804 -0.00006 -0.02080 -0.00121 -0.02199 -0.90003 D133 1.21459 0.00014 -0.02053 0.00320 -0.01730 1.19729 D134 -0.88138 -0.00032 -0.01053 0.00222 -0.00817 -0.88954 D135 -2.97163 -0.00046 -0.01778 0.00054 -0.01717 -2.98880 D136 -0.86598 0.00048 -0.01758 0.00327 -0.01431 -0.88029 D137 -2.96195 0.00002 -0.00758 0.00230 -0.00517 -2.96712 D138 1.23098 -0.00012 -0.01483 0.00062 -0.01418 1.21680 D139 -1.21183 0.00157 0.02699 -0.00636 0.02059 -1.19124 D140 2.80330 0.00126 0.02282 -0.00931 0.01355 2.81685 D141 0.77769 0.00121 0.02173 -0.00674 0.01500 0.79269 D142 0.83450 -0.00008 0.01981 -0.01039 0.00936 0.84386 D143 -1.43355 -0.00039 0.01564 -0.01333 0.00232 -1.43124 D144 2.82402 -0.00044 0.01455 -0.01076 0.00376 2.82778 D145 2.93329 0.00029 0.02755 -0.00814 0.01938 2.95267 D146 0.66524 -0.00003 0.02338 -0.01109 0.01234 0.67757 D147 -1.36037 -0.00007 0.02229 -0.00852 0.01378 -1.34659 D148 0.26588 -0.00081 -0.02961 0.00582 -0.02375 0.24214 D149 -2.96195 -0.00015 -0.01904 0.01336 -0.00557 -2.96752 D150 2.53411 -0.00083 -0.03155 0.00726 -0.02442 2.50969 D151 -0.69372 -0.00017 -0.02098 0.01481 -0.00625 -0.69997 D152 -1.69997 0.00003 -0.02946 0.00561 -0.02385 -1.72382 D153 1.35539 0.00069 -0.01889 0.01315 -0.00567 1.34971 D154 -3.13006 -0.00036 0.00225 -0.00249 -0.00021 -3.13027 D155 -0.00343 -0.00021 0.00261 -0.00109 0.00153 -0.00190 D156 0.00556 -0.00006 0.00075 0.00193 0.00267 0.00823 D157 3.13219 0.00008 0.00111 0.00332 0.00441 3.13660 D158 -0.02754 0.00015 -0.00057 0.00122 0.00064 -0.02690 D159 3.12951 -0.00001 -0.00094 -0.00023 -0.00117 3.12835 D160 3.12840 -0.00002 0.00207 -0.00223 -0.00018 3.12822 D161 0.00227 -0.00017 0.00170 -0.00368 -0.00199 0.00028 Item Value Threshold Converged? Maximum Force 0.009114 0.002500 NO RMS Force 0.001448 0.001667 YES Maximum Displacement 0.772048 0.010000 NO RMS Displacement 0.126474 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.413647 2.715380 0.867486 2 15 0 -2.449659 2.346016 -1.187998 3 8 0 -1.823489 2.118522 0.321456 4 8 0 0.461909 1.375001 0.842906 5 8 0 -3.764295 1.404861 -1.042893 6 8 0 0.201530 3.536131 -0.370628 7 8 0 -1.466243 1.622022 -2.184920 8 8 0 -2.284020 -0.934687 -2.016594 9 8 0 3.507347 -2.590203 2.649383 10 8 0 3.100442 -0.193446 3.924501 11 8 0 -3.210165 -2.065053 1.365768 12 8 0 -4.027246 -3.030181 -1.987352 13 8 0 -6.505381 -0.391395 1.228641 14 8 0 2.685705 -0.519904 0.373604 15 8 0 -5.036684 -0.399241 -1.014557 16 8 0 -0.525066 3.426992 2.153474 17 8 0 -2.751009 3.755929 -1.475326 18 8 0 -6.391128 -2.617351 1.480670 19 8 0 5.673853 0.590320 0.737140 20 8 0 7.437039 -0.280126 -3.384464 21 7 0 4.790344 -1.194673 -0.436209 22 7 0 6.521096 0.101435 -1.324553 23 6 0 1.742617 1.382988 1.523099 24 6 0 -3.851507 0.137546 -0.425427 25 6 0 3.729663 -1.462370 0.546340 26 6 0 2.242721 -0.036294 1.652364 27 6 0 -2.659375 -0.814878 -0.643733 28 6 0 4.126226 -1.454448 2.044270 29 6 0 3.474465 -0.153485 2.562424 30 6 0 -3.004143 -2.189342 -0.030691 31 6 0 -4.320764 -2.727593 -0.618104 32 6 0 -5.446810 -1.683963 -0.534237 33 6 0 -6.137903 -1.627008 0.842644 34 6 0 5.660381 -0.107655 -0.265998 35 6 0 6.618926 -0.607316 -2.542974 36 6 0 4.806473 -1.929471 -1.611540 37 6 0 5.661310 -1.700938 -2.629472 38 1 0 -0.239170 4.394637 -0.509653 39 1 0 -1.669282 0.653612 -2.351585 40 1 0 -3.006368 -1.403332 -2.481865 41 1 0 4.134295 -2.991504 3.263358 42 1 0 3.656726 0.427806 4.413236 43 1 0 -2.351950 -1.932348 1.797998 44 1 0 -4.831341 -3.352025 -2.424792 45 1 0 -6.311348 0.224118 0.493169 46 1 0 7.148144 0.891122 -1.214085 47 1 0 1.617349 1.810297 2.523763 48 1 0 2.450022 1.982853 0.941450 49 1 0 -3.997470 0.281430 0.652879 50 1 0 3.372183 -2.471230 0.320724 51 1 0 1.438533 -0.674718 2.043189 52 1 0 -1.776738 -0.418372 -0.134796 53 1 0 5.206277 -1.453188 2.189963 54 1 0 4.151948 0.679135 2.348988 55 1 0 -2.200596 -2.895412 -0.276276 56 1 0 -4.630131 -3.619626 -0.065167 57 1 0 -6.234508 -1.987549 -1.237649 58 1 0 4.074703 -2.728824 -1.653780 59 1 0 5.649750 -2.305341 -3.526319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1347066 0.0450682 0.0429556 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5070.1100478489 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19970193 A.U. after 13 cycles Convg = 0.9552D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006026413 RMS 0.001273831 Step number 18 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00090 0.00237 0.00456 0.00595 0.00784 Eigenvalues --- 0.00939 0.00976 0.01206 0.01305 0.01321 Eigenvalues --- 0.01331 0.01362 0.01401 0.02042 0.02075 Eigenvalues --- 0.02457 0.02590 0.02595 0.02655 0.02667 Eigenvalues --- 0.02737 0.02791 0.02836 0.02864 0.03176 Eigenvalues --- 0.03226 0.03292 0.03593 0.03685 0.04066 Eigenvalues --- 0.04245 0.04337 0.04749 0.04899 0.04956 Eigenvalues --- 0.05090 0.05195 0.05220 0.05280 0.05308 Eigenvalues --- 0.05375 0.05451 0.05472 0.05524 0.05555 Eigenvalues --- 0.05774 0.05814 0.05873 0.05986 0.06323 Eigenvalues --- 0.06397 0.06656 0.06797 0.06922 0.07073 Eigenvalues --- 0.07223 0.07729 0.07862 0.08151 0.08649 Eigenvalues --- 0.09951 0.10138 0.11186 0.11609 0.12393 Eigenvalues --- 0.12868 0.13662 0.13859 0.14071 0.14639 Eigenvalues --- 0.15147 0.15371 0.15527 0.15697 0.15759 Eigenvalues --- 0.15989 0.15998 0.16002 0.16004 0.16014 Eigenvalues --- 0.16051 0.16138 0.16181 0.16447 0.16627 Eigenvalues --- 0.17213 0.17500 0.17681 0.18018 0.19643 Eigenvalues --- 0.20144 0.20326 0.20967 0.21398 0.21914 Eigenvalues --- 0.22077 0.22407 0.22655 0.23039 0.23134 Eigenvalues --- 0.23856 0.24226 0.24576 0.24819 0.25001 Eigenvalues --- 0.25040 0.25308 0.25657 0.25915 0.26317 Eigenvalues --- 0.26913 0.27125 0.27215 0.27556 0.27968 Eigenvalues --- 0.29207 0.33608 0.33827 0.33929 0.34069 Eigenvalues --- 0.34284 0.34306 0.34412 0.34429 0.34450 Eigenvalues --- 0.34452 0.34592 0.36462 0.37354 0.37464 Eigenvalues --- 0.37650 0.38381 0.38900 0.40536 0.41190 Eigenvalues --- 0.41380 0.41516 0.42188 0.42404 0.46185 Eigenvalues --- 0.48498 0.48919 0.50270 0.51200 0.51244 Eigenvalues --- 0.51354 0.51367 0.51632 0.52278 0.53529 Eigenvalues --- 0.55254 0.57247 0.58539 0.61033 0.61920 Eigenvalues --- 0.63051 0.67189 0.76350 0.77109 0.79583 Eigenvalues --- 0.91688 0.92697 0.93126 0.93997 0.94633 Eigenvalues --- 0.94801 0.96117 0.97290 0.98169 1.00576 Eigenvalues --- 1.029071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21181 -0.08130 -0.41558 -0.22807 0.82966 DIIS coeff's: -0.31652 Cosine: 0.902 > 0.620 Length: 1.069 GDIIS step was calculated using 6 of the last 18 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.09462630 RMS(Int)= 0.01857333 Iteration 2 RMS(Cart)= 0.02158300 RMS(Int)= 0.00148458 Iteration 3 RMS(Cart)= 0.00157863 RMS(Int)= 0.00004752 Iteration 4 RMS(Cart)= 0.00000698 RMS(Int)= 0.00004734 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004734 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07163 0.00385 0.00014 0.00567 0.00581 3.07744 R2 3.02581 0.00090 0.00038 0.00541 0.00579 3.03160 R3 3.03829 0.00198 -0.00007 0.00064 0.00057 3.03886 R4 2.78539 -0.00035 0.00007 0.00099 0.00106 2.78645 R5 3.11793 0.00193 0.00098 0.01213 0.01311 3.13103 R6 3.06759 -0.00582 -0.00008 0.00564 0.00556 3.07315 R7 2.97902 0.00563 -0.00063 -0.00487 -0.00549 2.97352 R8 2.77811 -0.00099 -0.00008 -0.00009 -0.00017 2.77794 R9 2.74039 -0.00000 -0.00013 0.00250 0.00237 2.74276 R10 2.66911 -0.00028 -0.00117 0.00181 0.00064 2.66975 R11 1.84244 -0.00045 -0.00004 0.00144 0.00140 1.84384 R12 1.89616 -0.00603 -0.00048 0.00032 -0.00016 1.89600 R13 2.69907 -0.00135 0.00088 0.00259 0.00347 2.70254 R14 1.84951 -0.00042 0.00077 0.00059 0.00136 1.85088 R15 2.69848 -0.00338 -0.00178 0.00140 -0.00038 2.69810 R16 1.82344 0.00133 0.00009 0.00082 0.00091 1.82435 R17 2.67030 0.00129 0.00200 0.00306 0.00506 2.67536 R18 1.82656 0.00052 -0.00028 0.00053 0.00025 1.82682 R19 2.67781 0.00117 0.00008 -0.00114 -0.00106 2.67675 R20 1.83310 -0.00013 0.00010 -0.00036 -0.00026 1.83284 R21 2.70736 0.00045 -0.00057 0.00281 0.00224 2.70960 R22 1.83362 0.00002 -0.00012 0.00019 0.00008 1.83370 R23 2.54291 0.00056 0.00038 0.00221 0.00259 2.54550 R24 1.84906 -0.00032 0.00001 0.00081 0.00082 1.84988 R25 2.67777 0.00147 0.00090 0.00137 0.00229 2.68006 R26 2.71578 -0.00046 0.00043 -0.00076 -0.00029 2.71549 R27 2.69898 -0.00039 0.00005 0.00415 0.00418 2.70315 R28 2.70529 -0.00114 -0.00039 -0.00204 -0.00241 2.70288 R29 2.27708 -0.00150 -0.00039 -0.00084 -0.00123 2.27585 R30 2.30952 -0.00058 0.00036 0.00125 0.00161 2.31113 R31 2.30242 -0.00004 0.00005 -0.00009 -0.00004 2.30238 R32 2.77867 0.00065 -0.00063 -0.00033 -0.00097 2.77771 R33 2.65070 -0.00005 -0.00085 -0.00238 -0.00323 2.64748 R34 2.61957 -0.00074 -0.00048 -0.00027 -0.00075 2.61882 R35 2.60829 -0.00043 -0.00021 -0.00021 -0.00042 2.60787 R36 2.67010 0.00009 0.00001 0.00139 0.00140 2.67150 R37 1.91693 -0.00005 -0.00011 0.00005 -0.00006 1.91687 R38 2.85416 -0.00029 -0.00004 -0.00029 -0.00033 2.85383 R39 2.06976 -0.00042 -0.00004 -0.00148 -0.00152 2.06824 R40 2.06886 -0.00006 -0.00014 0.00028 0.00013 2.06899 R41 2.91284 -0.00316 -0.00098 -0.00207 -0.00304 2.90980 R42 2.07419 -0.00095 -0.00066 -0.00218 -0.00284 2.07134 R43 2.92823 0.00076 -0.00061 -0.00992 -0.01056 2.91767 R44 2.06707 0.00069 0.00045 0.00023 0.00068 2.06775 R45 2.90252 -0.00047 -0.00012 -0.00270 -0.00283 2.89969 R46 2.07616 0.00023 0.00005 0.00008 0.00013 2.07629 R47 2.91768 0.00083 -0.00121 0.00516 0.00393 2.92160 R48 2.06602 0.00056 0.00017 -0.00096 -0.00079 2.06523 R49 2.91887 0.00063 0.00067 0.00546 0.00611 2.92498 R50 2.05949 0.00166 0.00007 0.00024 0.00031 2.05979 R51 2.06819 -0.00189 -0.00094 -0.00000 -0.00094 2.06725 R52 2.90813 -0.00118 -0.00187 0.00101 -0.00085 2.90728 R53 2.07400 -0.00007 -0.00021 0.00001 -0.00021 2.07379 R54 2.90562 0.00087 -0.00059 0.00098 0.00039 2.90601 R55 2.06765 0.00041 0.00026 0.00009 0.00035 2.06800 R56 2.91328 0.00036 0.00029 0.00027 0.00056 2.91384 R57 2.07648 -0.00033 -0.00036 -0.00025 -0.00060 2.07588 R58 2.75182 -0.00110 -0.00021 -0.00028 -0.00050 2.75132 R59 2.54879 -0.00014 0.00027 0.00024 0.00051 2.54930 R60 2.04949 -0.00007 -0.00015 0.00004 -0.00011 2.04938 R61 2.04385 0.00002 -0.00015 0.00002 -0.00013 2.04373 A1 1.73325 -0.00021 -0.00201 -0.01087 -0.01287 1.72038 A2 1.83447 -0.00037 -0.00037 -0.00071 -0.00108 1.83339 A3 1.98756 0.00004 0.00143 0.01349 0.01491 2.00247 A4 1.77858 0.00068 0.00011 0.00368 0.00378 1.78236 A5 2.04753 0.00009 0.00026 -0.00264 -0.00236 2.04517 A6 2.04242 -0.00023 0.00013 -0.00450 -0.00438 2.03804 A7 1.71695 0.00251 -0.00169 -0.00321 -0.00483 1.71211 A8 1.85300 0.00034 0.00157 0.01278 0.01436 1.86736 A9 1.97016 0.00092 0.00043 -0.00128 -0.00083 1.96933 A10 1.87074 -0.00570 -0.00216 -0.00562 -0.00776 1.86298 A11 1.99051 0.00136 0.00155 0.01099 0.01253 2.00304 A12 2.03167 0.00061 -0.00004 -0.01201 -0.01204 2.01964 A13 2.19675 0.00466 -0.00389 -0.01879 -0.02268 2.17407 A14 2.06135 0.00209 -0.00076 -0.00096 -0.00172 2.05963 A15 2.22597 -0.00511 -0.00424 -0.00478 -0.00901 2.21695 A16 1.96748 -0.00102 -0.00035 -0.00603 -0.00638 1.96110 A17 2.00651 -0.00438 -0.00105 -0.00242 -0.00347 2.00303 A18 1.87879 -0.00061 0.00156 -0.00005 0.00151 1.88030 A19 1.89528 -0.00036 -0.00253 -0.00571 -0.00824 1.88704 A20 1.89324 -0.00081 0.00103 -0.00172 -0.00068 1.89255 A21 1.89915 0.00084 0.00164 0.00198 0.00362 1.90277 A22 1.90831 -0.00169 -0.00432 0.00064 -0.00368 1.90463 A23 1.88373 0.00100 0.00221 0.00122 0.00343 1.88716 A24 1.92031 0.00107 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-2.96712 -0.00001 -0.01027 0.02044 0.01015 -2.95697 D138 1.21680 -0.00009 -0.01360 0.02222 0.00861 1.22541 D139 -1.19124 0.00003 0.01719 -0.03103 -0.01383 -1.20507 D140 2.81685 0.00038 0.01555 -0.03123 -0.01569 2.80117 D141 0.79269 0.00019 0.01453 -0.02760 -0.01307 0.77962 D142 0.84386 0.00015 0.00838 -0.02251 -0.01407 0.82979 D143 -1.43124 0.00049 0.00674 -0.02272 -0.01593 -1.44716 D144 2.82778 0.00030 0.00571 -0.01909 -0.01331 2.81448 D145 2.95267 -0.00026 0.01167 -0.02511 -0.01340 2.93927 D146 0.67757 0.00008 0.01003 -0.02531 -0.01526 0.66232 D147 -1.34659 -0.00011 0.00901 -0.02168 -0.01264 -1.35923 D148 0.24214 -0.00002 -0.00527 0.00468 -0.00067 0.24147 D149 -2.96752 -0.00033 -0.00837 0.01009 0.00163 -2.96589 D150 2.50969 0.00013 -0.00527 0.00547 0.00027 2.50996 D151 -0.69997 -0.00019 -0.00837 0.01087 0.00257 -0.69740 D152 -1.72382 0.00060 -0.00318 0.00264 -0.00051 -1.72433 D153 1.34971 0.00028 -0.00628 0.00804 0.00178 1.35149 D154 -3.13027 -0.00030 -0.00423 0.00235 -0.00188 -3.13215 D155 -0.00190 -0.00014 -0.00155 0.00259 0.00104 -0.00086 D156 0.00823 -0.00015 -0.00126 0.00252 0.00124 0.00947 D157 3.13660 0.00001 0.00141 0.00275 0.00416 3.14076 D158 -0.02690 0.00020 0.00178 0.00098 0.00276 -0.02414 D159 3.12835 0.00002 -0.00099 0.00073 -0.00026 3.12808 D160 3.12822 0.00007 0.00189 -0.00354 -0.00164 3.12658 D161 0.00028 -0.00010 -0.00088 -0.00380 -0.00467 -0.00438 Item Value Threshold Converged? Maximum Force 0.006026 0.002500 NO RMS Force 0.001274 0.001667 YES Maximum Displacement 0.665448 0.010000 NO RMS Displacement 0.097052 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.415087 2.660680 0.875190 2 15 0 -2.606917 2.433322 -1.022988 3 8 0 -1.815524 2.002612 0.367483 4 8 0 0.511988 1.355100 0.777090 5 8 0 -3.899043 1.459029 -0.862300 6 8 0 0.107213 3.539748 -0.365943 7 8 0 -1.762262 1.871293 -2.225756 8 8 0 -2.299747 -0.722995 -2.011640 9 8 0 3.561152 -2.672791 2.514590 10 8 0 3.037477 -0.334767 3.894337 11 8 0 -3.162661 -2.128101 1.286468 12 8 0 -3.914807 -2.933328 -2.122153 13 8 0 -6.563120 -0.629482 1.219713 14 8 0 2.734582 -0.511761 0.330616 15 8 0 -5.061615 -0.413699 -0.992720 16 8 0 -0.489738 3.336997 2.183336 17 8 0 -2.920915 3.868303 -1.079538 18 8 0 -6.335610 -2.859662 1.324277 19 8 0 5.746395 0.565308 0.788339 20 8 0 7.542357 -0.156037 -3.349281 21 7 0 4.854957 -1.157219 -0.467899 22 7 0 6.609600 0.150598 -1.283929 23 6 0 1.748933 1.338909 1.536221 24 6 0 -3.913904 0.143972 -0.346238 25 6 0 3.782103 -1.454102 0.492021 26 6 0 2.259122 -0.080232 1.616160 27 6 0 -2.672532 -0.721426 -0.630961 28 6 0 4.159282 -1.487738 1.988830 29 6 0 3.468113 -0.221770 2.550425 30 6 0 -2.948286 -2.151965 -0.113489 31 6 0 -4.232283 -2.722893 -0.739809 32 6 0 -5.411917 -1.745449 -0.606070 33 6 0 -6.126272 -1.817307 0.758520 34 6 0 5.736001 -0.091336 -0.243371 35 6 0 6.711174 -0.507759 -2.530839 36 6 0 4.875582 -1.846287 -1.670086 37 6 0 5.742740 -1.585942 -2.670159 38 1 0 -0.346824 4.401167 -0.427877 39 1 0 -1.816907 0.877124 -2.349428 40 1 0 -2.989264 -1.212100 -2.506259 41 1 0 4.014163 -2.898437 3.336701 42 1 0 3.663321 0.140988 4.456923 43 1 0 -2.313480 -1.989006 1.733959 44 1 0 -4.699526 -3.273693 -2.580359 45 1 0 -6.382035 0.047766 0.536473 46 1 0 7.246888 0.925240 -1.133177 47 1 0 1.558352 1.711528 2.547500 48 1 0 2.483115 1.975231 1.031446 49 1 0 -4.075948 0.194655 0.736641 50 1 0 3.434619 -2.458196 0.230614 51 1 0 1.453534 -0.740691 1.965474 52 1 0 -1.810364 -0.318070 -0.093985 53 1 0 5.236480 -1.469806 2.154400 54 1 0 4.136454 0.631640 2.403064 55 1 0 -2.108986 -2.796980 -0.403018 56 1 0 -4.496395 -3.660455 -0.241012 57 1 0 -6.173585 -2.040547 -1.340575 58 1 0 4.134171 -2.633653 -1.750566 59 1 0 5.734259 -2.155562 -3.589446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353699 0.0445979 0.0422488 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5064.0280081442 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.20253354 A.U. after 13 cycles Convg = 0.3669D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008947746 RMS 0.001189959 Step number 19 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00088 0.00241 0.00420 0.00611 0.00763 Eigenvalues --- 0.00933 0.00952 0.01042 0.01317 0.01326 Eigenvalues --- 0.01332 0.01343 0.01400 0.02030 0.02049 Eigenvalues --- 0.02454 0.02586 0.02615 0.02651 0.02666 Eigenvalues --- 0.02739 0.02791 0.02835 0.02858 0.03152 Eigenvalues --- 0.03235 0.03299 0.03570 0.03669 0.04066 Eigenvalues --- 0.04179 0.04362 0.04766 0.04874 0.04930 Eigenvalues --- 0.05051 0.05126 0.05209 0.05232 0.05290 Eigenvalues --- 0.05376 0.05451 0.05479 0.05516 0.05619 Eigenvalues --- 0.05751 0.05809 0.05912 0.05987 0.06224 Eigenvalues --- 0.06408 0.06668 0.06769 0.06856 0.07081 Eigenvalues --- 0.07222 0.07733 0.07808 0.08145 0.08603 Eigenvalues --- 0.09962 0.10153 0.11195 0.11604 0.12436 Eigenvalues --- 0.12925 0.13598 0.13829 0.14047 0.14635 Eigenvalues --- 0.15144 0.15321 0.15422 0.15572 0.15756 Eigenvalues --- 0.15875 0.15998 0.16000 0.16008 0.16039 Eigenvalues --- 0.16053 0.16078 0.16208 0.16435 0.16530 Eigenvalues --- 0.17221 0.17396 0.17593 0.18048 0.19625 Eigenvalues --- 0.20145 0.20352 0.21131 0.21350 0.21930 Eigenvalues --- 0.22088 0.22408 0.22611 0.23044 0.23627 Eigenvalues --- 0.23734 0.24201 0.24588 0.24825 0.24879 Eigenvalues --- 0.25004 0.25243 0.25372 0.25904 0.26333 Eigenvalues --- 0.26928 0.27151 0.27257 0.27618 0.27968 Eigenvalues --- 0.29583 0.33602 0.33826 0.33928 0.34099 Eigenvalues --- 0.34284 0.34306 0.34409 0.34428 0.34450 Eigenvalues --- 0.34453 0.34542 0.36479 0.37286 0.37461 Eigenvalues --- 0.38213 0.38314 0.38946 0.41123 0.41303 Eigenvalues --- 0.41403 0.41607 0.42256 0.45771 0.47438 Eigenvalues --- 0.48498 0.49211 0.50593 0.51186 0.51246 Eigenvalues --- 0.51339 0.51401 0.51909 0.52400 0.54264 Eigenvalues --- 0.55407 0.57094 0.61023 0.61813 0.63002 Eigenvalues --- 0.66675 0.69102 0.75750 0.77114 0.79355 Eigenvalues --- 0.91830 0.92600 0.93501 0.94146 0.94441 Eigenvalues --- 0.94839 0.96139 0.97442 0.98137 1.00588 Eigenvalues --- 1.028141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.651 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.90167 -1.47264 0.57097 Cosine: 0.983 > 0.840 Length: 1.023 GDIIS step was calculated using 3 of the last 19 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.12326412 RMS(Int)= 0.02614838 Iteration 2 RMS(Cart)= 0.02438408 RMS(Int)= 0.00699928 Iteration 3 RMS(Cart)= 0.00705202 RMS(Int)= 0.00026445 Iteration 4 RMS(Cart)= 0.00025942 RMS(Int)= 0.00004743 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07744 0.00388 0.00152 0.00860 0.01012 3.08755 R2 3.03160 -0.00093 0.00101 0.00480 0.00582 3.03742 R3 3.03886 0.00094 -0.00018 0.00424 0.00407 3.04293 R4 2.78645 -0.00074 0.00016 0.00032 0.00048 2.78693 R5 3.13103 -0.00034 0.00202 0.00973 0.01175 3.14278 R6 3.07315 -0.00387 -0.00020 0.00115 0.00096 3.07410 R7 2.97352 0.00481 -0.00015 0.00425 0.00410 2.97762 R8 2.77794 -0.00083 -0.00013 -0.00062 -0.00075 2.77719 R9 2.74276 -0.00052 0.00019 0.00211 0.00230 2.74506 R10 2.66975 0.00368 0.00063 0.00617 0.00681 2.67655 R11 1.84384 -0.00078 0.00012 0.00054 0.00065 1.84449 R12 1.89600 -0.00547 -0.00217 -0.00681 -0.00899 1.88702 R13 2.70254 -0.00212 -0.00010 -0.00113 -0.00123 2.70131 R14 1.85088 -0.00097 -0.00067 0.00216 0.00149 1.85236 R15 2.69810 -0.00375 -0.00110 -0.00627 -0.00738 2.69072 R16 1.82435 0.00231 0.00069 0.00411 0.00480 1.82915 R17 2.67536 0.00052 0.00097 0.00649 0.00746 2.68281 R18 1.82682 0.00115 0.00041 0.00158 0.00199 1.82881 R19 2.67675 0.00145 0.00010 0.00025 0.00035 2.67710 R20 1.83284 -0.00010 -0.00008 -0.00013 -0.00021 1.83264 R21 2.70960 -0.00001 -0.00004 0.00379 0.00375 2.71335 R22 1.83370 0.00001 0.00000 -0.00016 -0.00016 1.83354 R23 2.54550 -0.00070 0.00055 0.00150 0.00205 2.54755 R24 1.84988 -0.00077 0.00010 0.00051 0.00061 1.85049 R25 2.68006 0.00060 0.00055 0.00246 0.00298 2.68304 R26 2.71549 -0.00136 -0.00074 -0.00412 -0.00478 2.71072 R27 2.70315 -0.00050 0.00062 0.00358 0.00419 2.70734 R28 2.70288 -0.00074 -0.00047 -0.00408 -0.00457 2.69831 R29 2.27585 -0.00058 -0.00038 -0.00100 -0.00138 2.27447 R30 2.31113 -0.00117 0.00023 0.00093 0.00115 2.31228 R31 2.30238 -0.00018 0.00000 -0.00019 -0.00018 2.30220 R32 2.77771 -0.00062 -0.00076 -0.00311 -0.00387 2.77384 R33 2.64748 0.00039 -0.00072 -0.00267 -0.00339 2.64408 R34 2.61882 -0.00053 -0.00031 -0.00128 -0.00159 2.61723 R35 2.60787 -0.00043 -0.00009 -0.00086 -0.00095 2.60692 R36 2.67150 -0.00013 0.00017 0.00208 0.00224 2.67374 R37 1.91687 -0.00003 -0.00005 0.00000 -0.00005 1.91682 R38 2.85383 -0.00023 -0.00021 -0.00029 -0.00050 2.85333 R39 2.06824 -0.00028 -0.00037 -0.00126 -0.00163 2.06660 R40 2.06899 -0.00000 -0.00001 -0.00009 -0.00009 2.06890 R41 2.90980 0.00045 -0.00203 0.00479 0.00277 2.91257 R42 2.07134 -0.00028 -0.00088 -0.00215 -0.00303 2.06831 R43 2.91767 0.00097 -0.00206 -0.00629 -0.00845 2.90923 R44 2.06775 0.00049 0.00047 0.00147 0.00194 2.06968 R45 2.89969 -0.00010 -0.00064 -0.00073 -0.00131 2.89838 R46 2.07629 0.00024 0.00016 0.00051 0.00066 2.07695 R47 2.92160 -0.00011 0.00134 0.00087 0.00222 2.92383 R48 2.06523 -0.00063 0.00038 -0.00376 -0.00338 2.06185 R49 2.92498 -0.00100 0.00166 0.00173 0.00339 2.92836 R50 2.05979 0.00209 0.00065 0.00325 0.00391 2.06370 R51 2.06725 -0.00069 -0.00022 -0.00084 -0.00106 2.06619 R52 2.90728 -0.00161 -0.00062 -0.00701 -0.00762 2.89966 R53 2.07379 0.00003 0.00020 -0.00023 -0.00003 2.07377 R54 2.90601 0.00028 0.00051 -0.00148 -0.00099 2.90503 R55 2.06800 0.00026 0.00029 0.00029 0.00058 2.06858 R56 2.91384 0.00019 0.00025 0.00193 0.00218 2.91602 R57 2.07588 -0.00007 -0.00025 -0.00055 -0.00080 2.07508 R58 2.75132 -0.00062 -0.00023 -0.00086 -0.00110 2.75023 R59 2.54930 -0.00039 0.00001 0.00033 0.00035 2.54965 R60 2.04938 -0.00009 -0.00008 -0.00001 -0.00009 2.04929 R61 2.04373 0.00007 -0.00006 0.00016 0.00010 2.04382 A1 1.72038 0.00047 -0.00196 -0.00598 -0.00793 1.71245 A2 1.83339 -0.00032 -0.00055 -0.00282 -0.00335 1.83004 A3 2.00247 -0.00088 0.00241 0.00471 0.00712 2.00959 A4 1.78236 0.00060 0.00147 0.00363 0.00509 1.78745 A5 2.04517 -0.00001 -0.00057 0.00010 -0.00048 2.04469 A6 2.03804 0.00025 -0.00103 -0.00071 -0.00172 2.03632 A7 1.71211 0.00370 0.00223 0.01327 0.01550 1.72762 A8 1.86736 -0.00034 0.00075 0.00751 0.00834 1.87570 A9 1.96933 -0.00007 0.00173 -0.00041 0.00122 1.97055 A10 1.86298 -0.00248 -0.00488 -0.01577 -0.02075 1.84223 A11 2.00304 -0.00072 0.00269 0.00472 0.00723 2.01027 A12 2.01964 0.00031 -0.00205 -0.00656 -0.00867 2.01096 A13 2.17407 0.00601 0.00196 0.00116 0.00312 2.17719 A14 2.05963 0.00274 0.00223 0.00358 0.00581 2.06544 A15 2.21695 0.00895 -0.00324 0.02313 0.01989 2.23684 A16 1.96110 -0.00129 -0.00184 -0.01064 -0.01248 1.94862 A17 2.00303 -0.00582 -0.00486 -0.02953 -0.03439 1.96864 A18 1.88030 -0.00089 -0.00104 0.00165 0.00061 1.88091 A19 1.88704 -0.00081 -0.00255 -0.01409 -0.01664 1.87040 A20 1.89255 -0.00062 -0.00108 -0.00116 -0.00224 1.89031 A21 1.90277 0.00025 0.00137 0.00174 0.00311 1.90588 A22 1.90463 -0.00109 -0.00204 -0.00214 -0.00418 1.90045 A23 1.88716 0.00012 0.00065 0.00136 0.00201 1.88918 A24 1.91996 0.00043 -0.00041 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0.00184 0.00054 0.00237 -0.10251 D66 0.03785 0.00022 -0.00144 0.00790 0.00646 0.04431 D67 -3.11228 0.00023 0.00028 0.00857 0.00885 -3.10343 D68 -3.13080 0.00001 0.00137 -0.00205 -0.00069 -3.13149 D69 0.02292 0.00034 0.00006 0.01191 0.01196 0.03488 D70 -0.01979 0.00005 0.00249 0.00235 0.00483 -0.01496 D71 3.13393 0.00037 0.00118 0.01630 0.01748 -3.13178 D72 3.13115 -0.00005 0.00020 -0.00072 -0.00052 3.13063 D73 -0.01047 -0.00001 -0.00036 -0.00069 -0.00105 -0.01152 D74 0.02050 -0.00009 -0.00093 -0.00518 -0.00611 0.01438 D75 -3.12112 -0.00005 -0.00149 -0.00515 -0.00665 -3.12777 D76 1.23092 -0.00026 -0.01331 0.01352 0.00024 1.23116 D77 -3.01440 0.00038 -0.01241 0.01528 0.00287 -3.01153 D78 -0.89008 0.00019 -0.01384 0.00818 -0.00566 -0.89574 D79 -2.96764 -0.00036 -0.01251 0.01324 0.00075 -2.96689 D80 -0.92978 0.00028 -0.01161 0.01500 0.00338 -0.92640 D81 1.19454 0.00009 -0.01304 0.00790 -0.00515 1.18939 D82 -0.85338 -0.00032 -0.01282 0.01360 0.00080 -0.85258 D83 1.18448 0.00032 -0.01192 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-2.27420 D102 1.86159 -0.00004 0.01236 0.01428 0.02663 1.88822 D103 -2.74700 0.00107 0.00651 0.01612 0.02263 -2.72437 D104 -0.61802 0.00015 0.00450 0.00490 0.00938 -0.60864 D105 1.38101 0.00030 0.00620 0.01229 0.01849 1.39951 D106 1.44270 0.00103 0.00547 0.01527 0.02074 1.46344 D107 -2.71150 0.00011 0.00346 0.00404 0.00748 -2.70402 D108 -0.71247 0.00026 0.00516 0.01143 0.01660 -0.69587 D109 -0.68482 0.00069 0.00597 0.01710 0.02305 -0.66178 D110 1.44416 -0.00023 0.00396 0.00587 0.00979 1.45395 D111 -2.84000 -0.00008 0.00566 0.01326 0.01891 -2.82109 D112 3.02467 -0.00011 0.00477 -0.00264 0.00214 3.02681 D113 -1.20946 -0.00005 0.00577 0.00241 0.00817 -1.20129 D114 0.86363 -0.00016 0.00555 -0.00396 0.00160 0.86523 D115 -1.07824 0.00033 -0.00092 0.00775 0.00682 -1.07142 D116 0.97081 0.00039 0.00008 0.01281 0.01285 0.98366 D117 3.04391 0.00029 -0.00014 0.00644 0.00628 3.05018 D118 1.00026 -0.00033 -0.00230 0.00212 -0.00018 1.00008 D119 3.04931 -0.00026 -0.00130 0.00717 0.00585 3.05516 D120 -1.16078 -0.00037 -0.00152 0.00080 -0.00072 -1.16150 D121 0.61899 0.00085 -0.00904 -0.01116 -0.02017 0.59882 D122 -1.45757 0.00064 -0.00582 0.00072 -0.00511 -1.46268 D123 2.81802 0.00036 -0.00821 -0.01218 -0.02036 2.79766 D124 2.58859 -0.00017 -0.01431 -0.02950 -0.04383 2.54476 D125 0.51203 -0.00037 -0.01109 -0.01762 -0.02878 0.48326 D126 -1.49557 -0.00066 -0.01348 -0.03052 -0.04402 -1.53959 D127 -1.57442 0.00056 -0.01084 -0.01479 -0.02566 -1.60007 D128 2.63221 0.00036 -0.00763 -0.00291 -0.01060 2.62161 D129 0.62461 0.00007 -0.01001 -0.01581 -0.02585 0.59877 D130 -2.98750 0.00041 0.01112 -0.02139 -0.01026 -2.99777 D131 1.20744 0.00048 0.00773 -0.01345 -0.00573 1.20171 D132 -0.89337 0.00043 0.00969 -0.02184 -0.01214 -0.90551 D133 1.20841 -0.00036 0.01039 -0.02659 -0.01618 1.19223 D134 -0.87983 -0.00029 0.00701 -0.01865 -0.01164 -0.89147 D135 -2.98064 -0.00035 0.00896 -0.02704 -0.01805 -2.99869 D136 -0.86872 -0.00011 0.00971 -0.02042 -0.01070 -0.87943 D137 -2.95697 -0.00004 0.00632 -0.01248 -0.00617 -2.96313 D138 1.22541 -0.00009 0.00828 -0.02086 -0.01258 1.21283 D139 -1.20507 0.00014 -0.01265 0.01788 0.00526 -1.19981 D140 2.80117 0.00069 -0.01142 0.01553 0.00412 2.80529 D141 0.77962 0.00041 -0.01062 0.01621 0.00560 0.78523 D142 0.82979 0.00015 -0.00941 0.00261 -0.00678 0.82301 D143 -1.44716 0.00070 -0.00819 0.00026 -0.00792 -1.45508 D144 2.81448 0.00042 -0.00738 0.00094 -0.00644 2.80804 D145 2.93927 -0.00030 -0.01209 0.01086 -0.00123 2.93804 D146 0.66232 0.00025 -0.01086 0.00850 -0.00237 0.65995 D147 -1.35923 -0.00003 -0.01006 0.00918 -0.00088 -1.36011 D148 0.24147 -0.00001 0.00677 -0.01650 -0.00969 0.23178 D149 -2.96589 -0.00045 0.00243 -0.00905 -0.00657 -2.97246 D150 2.50996 0.00041 0.00741 -0.01128 -0.00392 2.50604 D151 -0.69740 -0.00003 0.00307 -0.00383 -0.00080 -0.69820 D152 -1.72433 0.00074 0.00687 -0.00851 -0.00164 -1.72597 D153 1.35149 0.00030 0.00253 -0.00105 0.00147 1.35297 D154 -3.13215 -0.00019 -0.00082 -0.00775 -0.00857 -3.14072 D155 -0.00086 -0.00006 0.00003 -0.00063 -0.00060 -0.00146 D156 0.00947 -0.00023 -0.00021 -0.00778 -0.00799 0.00148 D157 3.14076 -0.00010 0.00064 -0.00067 -0.00002 3.14074 D158 -0.02414 0.00013 0.00111 0.00451 0.00562 -0.01852 D159 3.12808 -0.00001 0.00022 -0.00284 -0.00261 3.12548 D160 3.12658 0.00012 -0.00072 0.00381 0.00309 3.12966 D161 -0.00438 -0.00001 -0.00160 -0.00354 -0.00514 -0.00953 Item Value Threshold Converged? Maximum Force 0.008948 0.002500 NO RMS Force 0.001190 0.001667 YES Maximum Displacement 0.606856 0.010000 NO RMS Displacement 0.124171 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.358358 2.612539 0.898192 2 15 0 -2.658352 2.471912 -0.897020 3 8 0 -1.741228 1.917445 0.374718 4 8 0 0.613628 1.344514 0.722493 5 8 0 -3.958359 1.512014 -0.710264 6 8 0 0.103686 3.572756 -0.309033 7 8 0 -1.964240 1.989131 -2.226657 8 8 0 -2.368276 -0.634660 -1.950102 9 8 0 3.602492 -2.807373 2.293289 10 8 0 2.952727 -0.606712 3.826417 11 8 0 -3.355085 -2.228156 1.229971 12 8 0 -4.015943 -2.769028 -2.244933 13 8 0 -6.717750 -0.658965 1.183942 14 8 0 2.861033 -0.481324 0.256655 15 8 0 -5.152897 -0.318700 -0.955156 16 8 0 -0.432401 3.223175 2.238570 17 8 0 -2.929865 3.914202 -0.820371 18 8 0 -6.555228 -2.897791 1.125862 19 8 0 5.868062 0.500266 0.884194 20 8 0 7.815325 -0.036898 -3.214576 21 7 0 4.995406 -1.129253 -0.499925 22 7 0 6.805963 0.179417 -1.173111 23 6 0 1.809299 1.273061 1.544303 24 6 0 -3.997364 0.168809 -0.262622 25 6 0 3.884971 -1.453859 0.403487 26 6 0 2.317665 -0.148700 1.541863 27 6 0 -2.774603 -0.713485 -0.581866 28 6 0 4.206269 -1.578034 1.903953 29 6 0 3.472616 -0.364010 2.527836 30 6 0 -3.104042 -2.166008 -0.162884 31 6 0 -4.378486 -2.660479 -0.859860 32 6 0 -5.538371 -1.666808 -0.685215 33 6 0 -6.300204 -1.823157 0.647564 34 6 0 5.883727 -0.095235 -0.184611 35 6 0 6.941741 -0.410414 -2.452000 36 6 0 5.043334 -1.748179 -1.737990 37 6 0 5.951736 -1.450261 -2.690058 38 1 0 -0.369349 4.426353 -0.291405 39 1 0 -1.927747 0.994301 -2.304861 40 1 0 -3.050385 -1.085060 -2.491134 41 1 0 3.685106 -2.874136 3.255387 42 1 0 3.593338 -0.283223 4.475678 43 1 0 -2.518980 -2.122197 1.709755 44 1 0 -4.785340 -3.080210 -2.747539 45 1 0 -6.466614 0.066265 0.575766 46 1 0 7.460598 0.921670 -0.950861 47 1 0 1.564140 1.570961 2.567588 48 1 0 2.568506 1.943533 1.128740 49 1 0 -4.173665 0.165514 0.817583 50 1 0 3.528065 -2.434975 0.072498 51 1 0 1.499302 -0.834782 1.801753 52 1 0 -1.917311 -0.372690 0.000693 53 1 0 5.276146 -1.565972 2.122632 54 1 0 4.143785 0.498850 2.505839 55 1 0 -2.274765 -2.814020 -0.473762 56 1 0 -4.674683 -3.628410 -0.443177 57 1 0 -6.285134 -1.883042 -1.460704 58 1 0 4.286106 -2.509719 -1.888537 59 1 0 5.964769 -1.967528 -3.639797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1384966 0.0428491 0.0404773 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5035.1819522848 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.20620995 A.U. after 12 cycles Convg = 0.9434D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008095385 RMS 0.001142528 Step number 20 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00127 0.00243 0.00414 0.00606 0.00644 Eigenvalues --- 0.00827 0.00959 0.00998 0.01308 0.01323 Eigenvalues --- 0.01329 0.01338 0.01409 0.01877 0.02044 Eigenvalues --- 0.02451 0.02577 0.02600 0.02651 0.02667 Eigenvalues --- 0.02738 0.02791 0.02833 0.02859 0.03146 Eigenvalues --- 0.03251 0.03281 0.03556 0.03638 0.04060 Eigenvalues --- 0.04242 0.04380 0.04740 0.04838 0.04860 Eigenvalues --- 0.05025 0.05109 0.05204 0.05263 0.05294 Eigenvalues --- 0.05398 0.05443 0.05486 0.05525 0.05574 Eigenvalues --- 0.05729 0.05805 0.05922 0.05996 0.06250 Eigenvalues --- 0.06465 0.06754 0.06773 0.06860 0.07096 Eigenvalues --- 0.07230 0.07738 0.07836 0.08216 0.08755 Eigenvalues --- 0.09996 0.10321 0.11167 0.11587 0.12476 Eigenvalues --- 0.13080 0.13537 0.13856 0.14135 0.14634 Eigenvalues --- 0.15211 0.15356 0.15571 0.15745 0.15841 Eigenvalues --- 0.15897 0.15999 0.16002 0.16020 0.16035 Eigenvalues --- 0.16051 0.16097 0.16238 0.16375 0.16722 Eigenvalues --- 0.17223 0.17371 0.17625 0.18166 0.19648 Eigenvalues --- 0.20150 0.20491 0.21195 0.21329 0.21953 Eigenvalues --- 0.22083 0.22406 0.22585 0.22939 0.23658 Eigenvalues --- 0.24114 0.24566 0.24706 0.24802 0.25003 Eigenvalues --- 0.25073 0.25254 0.25622 0.25905 0.26316 Eigenvalues --- 0.27004 0.27233 0.27532 0.27726 0.27980 Eigenvalues --- 0.29683 0.33614 0.33859 0.33928 0.34122 Eigenvalues --- 0.34293 0.34306 0.34407 0.34428 0.34453 Eigenvalues --- 0.34499 0.34563 0.36617 0.37298 0.37495 Eigenvalues --- 0.38212 0.38286 0.38939 0.41100 0.41280 Eigenvalues --- 0.41410 0.41523 0.42263 0.46435 0.47229 Eigenvalues --- 0.48498 0.49144 0.50546 0.51172 0.51247 Eigenvalues --- 0.51340 0.51391 0.51734 0.52550 0.54444 Eigenvalues --- 0.55385 0.57088 0.61017 0.61788 0.62977 Eigenvalues --- 0.65272 0.67954 0.75850 0.77111 0.79396 Eigenvalues --- 0.91777 0.92592 0.93520 0.94323 0.94509 Eigenvalues --- 0.95042 0.96079 0.97496 0.98105 1.00601 Eigenvalues --- 1.027931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.588 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.57247 -1.09280 -0.46929 0.98963 Cosine: 0.750 > 0.710 Length: 1.113 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.22615588 RMS(Int)= 0.00883769 Iteration 2 RMS(Cart)= 0.01755129 RMS(Int)= 0.00024804 Iteration 3 RMS(Cart)= 0.00029969 RMS(Int)= 0.00011798 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00011798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08755 0.00125 -0.00127 0.00383 0.00256 3.09011 R2 3.03742 -0.00386 -0.00535 -0.00162 -0.00698 3.03044 R3 3.04293 -0.00104 0.00056 0.00110 0.00166 3.04458 R4 2.78693 -0.00091 -0.00142 -0.00048 -0.00190 2.78503 R5 3.14278 -0.00567 -0.01386 -0.00188 -0.01575 3.12704 R6 3.07410 -0.00444 -0.01169 -0.00706 -0.01875 3.05535 R7 2.97762 0.00479 0.01330 0.00866 0.02196 2.99959 R8 2.77719 -0.00011 -0.00050 -0.00041 -0.00091 2.77627 R9 2.74506 -0.00152 -0.00298 -0.00259 -0.00556 2.73949 R10 2.67655 0.00154 0.00466 -0.00213 0.00253 2.67908 R11 1.84449 -0.00077 -0.00217 -0.00052 -0.00269 1.84180 R12 1.88702 -0.00256 -0.01202 -0.00852 -0.02054 1.86648 R13 2.70131 -0.00284 -0.00826 -0.00375 -0.01201 2.68929 R14 1.85236 -0.00145 -0.00422 0.00375 -0.00047 1.85189 R15 2.69072 -0.00161 -0.00709 -0.00664 -0.01373 2.67699 R16 1.82915 0.00293 0.00313 0.00761 0.01074 1.83989 R17 2.68281 0.00007 -0.00305 0.00944 0.00639 2.68920 R18 1.82881 0.00106 0.00198 0.00106 0.00304 1.83185 R19 2.67710 0.00105 0.00275 0.00082 0.00357 2.68067 R20 1.83264 -0.00003 0.00016 -0.00005 0.00010 1.83274 R21 2.71335 -0.00047 -0.00264 0.00317 0.00053 2.71389 R22 1.83354 0.00024 -0.00025 0.00023 -0.00002 1.83352 R23 2.54755 -0.00207 -0.00240 -0.00107 -0.00347 2.54408 R24 1.85049 -0.00120 -0.00104 -0.00099 -0.00203 1.84847 R25 2.68304 0.00007 -0.00122 0.00525 0.00404 2.68707 R26 2.71072 -0.00130 -0.00458 -0.00274 -0.00734 2.70337 R27 2.70734 0.00006 -0.00425 0.00076 -0.00359 2.70375 R28 2.69831 0.00085 0.00085 -0.00125 -0.00051 2.69780 R29 2.27447 0.00056 0.00051 -0.00042 0.00009 2.27455 R30 2.31228 -0.00136 -0.00194 0.00023 -0.00171 2.31057 R31 2.30220 -0.00018 -0.00002 0.00015 0.00012 2.30232 R32 2.77384 -0.00112 -0.00272 -0.00302 -0.00574 2.76810 R33 2.64408 0.00124 0.00240 -0.00021 0.00219 2.64627 R34 2.61723 -0.00006 -0.00038 -0.00153 -0.00191 2.61533 R35 2.60692 -0.00013 0.00005 -0.00070 -0.00066 2.60627 R36 2.67374 -0.00053 -0.00107 0.00013 -0.00094 2.67280 R37 1.91682 -0.00003 -0.00007 -0.00026 -0.00033 1.91650 R38 2.85333 0.00014 -0.00028 0.00119 0.00091 2.85424 R39 2.06660 0.00016 0.00100 0.00004 0.00104 2.06765 R40 2.06890 0.00001 -0.00035 -0.00030 -0.00065 2.06825 R41 2.91257 -0.00021 0.00117 -0.00878 -0.00766 2.90492 R42 2.06831 0.00073 0.00125 0.00040 0.00165 2.06996 R43 2.90923 0.00205 0.01034 0.00615 0.01651 2.92574 R44 2.06968 -0.00026 0.00124 0.00001 0.00125 2.07093 R45 2.89838 0.00034 0.00301 0.00248 0.00551 2.90389 R46 2.07695 0.00006 0.00063 0.00022 0.00085 2.07780 R47 2.92383 -0.00007 -0.00246 -0.00090 -0.00324 2.92058 R48 2.06185 0.00035 0.00095 0.00255 0.00350 2.06535 R49 2.92836 -0.00298 -0.00528 -0.01075 -0.01606 2.91230 R50 2.06370 0.00148 0.00377 0.00462 0.00839 2.07209 R51 2.06619 0.00007 0.00061 -0.00488 -0.00428 2.06191 R52 2.89966 0.00041 -0.00468 -0.00261 -0.00719 2.89247 R53 2.07377 0.00016 0.00108 0.00029 0.00136 2.07513 R54 2.90503 -0.00032 0.00032 -0.00145 -0.00110 2.90393 R55 2.06858 -0.00004 0.00055 0.00004 0.00059 2.06917 R56 2.91602 -0.00005 0.00090 0.00077 0.00166 2.91769 R57 2.07508 0.00033 -0.00002 0.00023 0.00021 2.07529 R58 2.75023 0.00003 -0.00037 -0.00131 -0.00167 2.74856 R59 2.54965 -0.00049 -0.00083 0.00025 -0.00057 2.54907 R60 2.04929 -0.00012 -0.00009 -0.00053 -0.00062 2.04867 R61 2.04382 0.00006 0.00010 -0.00010 0.00001 2.04383 A1 1.71245 0.00175 0.01577 0.00453 0.02031 1.73276 A2 1.83004 -0.00100 -0.00147 -0.00992 -0.01142 1.81862 A3 2.00959 -0.00156 -0.01900 -0.00392 -0.02295 1.98664 A4 1.78745 -0.00003 -0.00009 0.00092 0.00089 1.78834 A5 2.04469 -0.00014 0.00273 0.00192 0.00455 2.04924 A6 2.03632 0.00110 0.00471 0.00564 0.01026 2.04658 A7 1.72762 0.00083 0.02634 -0.00598 0.02018 1.74780 A8 1.87570 -0.00252 -0.02262 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0.01462 0.01192 0.61074 D122 -1.46268 -0.00111 -0.01704 0.01943 0.00227 -1.46041 D123 2.79766 -0.00103 -0.01810 0.00806 -0.00999 2.78767 D124 2.54476 0.00137 0.00396 0.01802 0.02206 2.56681 D125 0.48326 0.00026 -0.01034 0.02283 0.01241 0.49567 D126 -1.53959 0.00034 -0.01140 0.01146 0.00015 -1.53944 D127 -1.60007 0.00089 0.00522 0.03175 0.03705 -1.56302 D128 2.62161 -0.00022 -0.00908 0.03656 0.02741 2.64902 D129 0.59877 -0.00014 -0.01013 0.02519 0.01514 0.61390 D130 -2.99777 0.00017 0.01101 -0.01130 -0.00035 -2.99812 D131 1.20171 0.00022 0.00530 -0.01354 -0.00826 1.19346 D132 -0.90551 0.00043 0.01135 -0.01451 -0.00316 -0.90866 D133 1.19223 -0.00012 0.00207 -0.00836 -0.00634 1.18590 D134 -0.89147 -0.00007 -0.00364 -0.01060 -0.01424 -0.90571 D135 -2.99869 0.00014 0.00241 -0.01156 -0.00914 -3.00783 D136 -0.87943 -0.00032 0.00201 -0.00917 -0.00718 -0.88661 D137 -2.96313 -0.00027 -0.00370 -0.01140 -0.01509 -2.97822 D138 1.21283 -0.00006 0.00235 -0.01237 -0.00999 1.20284 D139 -1.19981 -0.00108 -0.01017 -0.00401 -0.01425 -1.21406 D140 2.80529 -0.00041 -0.00289 0.00152 -0.00135 2.80393 D141 0.78523 -0.00051 -0.00483 0.00325 -0.00157 0.78365 D142 0.82301 0.00029 -0.00582 -0.00275 -0.00870 0.81430 D143 -1.45508 0.00096 0.00146 0.00277 0.00419 -1.45089 D144 2.80804 0.00086 -0.00048 0.00451 0.00397 2.81201 D145 2.93804 -0.00042 -0.01291 -0.00116 -0.01417 2.92386 D146 0.65995 0.00025 -0.00562 0.00436 -0.00128 0.65867 D147 -1.36011 0.00014 -0.00757 0.00610 -0.00150 -1.36161 D148 0.23178 0.00082 0.01830 0.01515 0.03360 0.26538 D149 -2.97246 0.00007 0.00090 0.00171 0.00279 -2.96967 D150 2.50604 0.00089 0.02179 0.01348 0.03512 2.54116 D151 -0.69820 0.00014 0.00439 0.00005 0.00432 -0.69389 D152 -1.72597 0.00061 0.02293 0.01499 0.03788 -1.68809 D153 1.35297 -0.00015 0.00553 0.00155 0.00707 1.36004 D154 -3.14072 0.00003 -0.00372 -0.00909 -0.01278 3.12968 D155 -0.00146 -0.00005 -0.00239 -0.00863 -0.01103 -0.01249 D156 0.00148 -0.00010 -0.00787 -0.00406 -0.01191 -0.01043 D157 3.14074 -0.00019 -0.00654 -0.00361 -0.01016 3.13058 D158 -0.01852 -0.00009 0.00115 -0.00121 -0.00008 -0.01860 D159 3.12548 -0.00000 -0.00020 -0.00168 -0.00188 3.12360 D160 3.12966 -0.00003 0.00280 -0.00241 0.00035 3.13001 D161 -0.00953 0.00006 0.00145 -0.00289 -0.00145 -0.01098 Item Value Threshold Converged? Maximum Force 0.008095 0.002500 NO RMS Force 0.001143 0.001667 YES Maximum Displacement 0.907766 0.010000 NO RMS Displacement 0.232369 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.306313 2.427009 1.165948 2 15 0 -2.445902 2.409582 -0.861883 3 8 0 -1.684970 1.854379 0.498614 4 8 0 0.657091 1.176847 0.882041 5 8 0 -3.840242 1.597492 -0.759689 6 8 0 0.221200 3.520173 0.106493 7 8 0 -1.667344 1.755888 -2.080938 8 8 0 -2.450506 -0.683419 -1.879624 9 8 0 3.608357 -3.065885 1.938011 10 8 0 2.999946 -1.174106 3.696796 11 8 0 -3.821765 -2.185792 1.206700 12 8 0 -4.307829 -2.619325 -2.309457 13 8 0 -7.001046 -0.274703 0.977274 14 8 0 3.006307 -0.494882 0.178183 15 8 0 -5.269089 -0.061701 -1.022608 16 8 0 -0.458502 2.862210 2.565750 17 8 0 -2.598798 3.870391 -0.894025 18 8 0 -7.032006 -2.518658 0.908929 19 8 0 5.875239 0.476924 0.953781 20 8 0 8.071631 0.340851 -3.048926 21 7 0 5.152299 -1.070381 -0.601417 22 7 0 6.944505 0.353607 -1.058413 23 6 0 1.877948 1.038400 1.651394 24 6 0 -4.082946 0.278988 -0.298672 25 6 0 4.013036 -1.498447 0.213763 26 6 0 2.408500 -0.364230 1.471267 27 6 0 -2.953441 -0.733163 -0.549273 28 6 0 4.273136 -1.837442 1.701867 29 6 0 3.531944 -0.717832 2.458287 30 6 0 -3.469876 -2.138697 -0.166704 31 6 0 -4.740991 -2.482357 -0.947081 32 6 0 -5.796448 -1.372746 -0.819794 33 6 0 -6.644285 -1.468353 0.467017 34 6 0 5.978241 -0.032213 -0.153093 35 6 0 7.166738 -0.116839 -2.373624 36 6 0 5.276968 -1.563886 -1.888385 37 6 0 6.220630 -1.151862 -2.759763 38 1 0 -0.284351 4.350672 0.174434 39 1 0 -1.906038 0.801545 -2.169247 40 1 0 -3.082322 -1.165304 -2.453168 41 1 0 3.537632 -3.159007 2.904591 42 1 0 3.534735 -0.797395 4.412176 43 1 0 -3.018217 -2.099728 1.742893 44 1 0 -5.064043 -2.892009 -2.852761 45 1 0 -6.615788 0.424268 0.411744 46 1 0 7.565461 1.087798 -0.736063 47 1 0 1.658062 1.217378 2.708174 48 1 0 2.615916 1.763312 1.293941 49 1 0 -4.287438 0.314109 0.776874 50 1 0 3.648339 -2.416363 -0.260994 51 1 0 1.593453 -1.091003 1.599565 52 1 0 -2.116613 -0.471193 0.103110 53 1 0 5.335656 -1.889513 1.967681 54 1 0 4.209860 0.127823 2.584116 55 1 0 -2.698927 -2.875607 -0.428326 56 1 0 -5.163875 -3.416985 -0.564232 57 1 0 -6.517730 -1.494213 -1.638963 58 1 0 4.549758 -2.325265 -2.146771 59 1 0 6.295765 -1.574170 -3.752616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1466403 0.0406346 0.0388791 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5012.1189981249 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.20863680 A.U. after 13 cycles Convg = 0.6956D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026480380 RMS 0.002723002 Step number 21 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 8.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00133 0.00249 0.00429 0.00489 0.00688 Eigenvalues --- 0.00829 0.00951 0.00992 0.01200 0.01308 Eigenvalues --- 0.01329 0.01357 0.01403 0.01792 0.02058 Eigenvalues --- 0.02461 0.02570 0.02595 0.02655 0.02666 Eigenvalues --- 0.02738 0.02792 0.02833 0.02861 0.03175 Eigenvalues --- 0.03247 0.03320 0.03556 0.03613 0.04139 Eigenvalues --- 0.04225 0.04314 0.04721 0.04785 0.04865 Eigenvalues --- 0.04995 0.05096 0.05197 0.05272 0.05322 Eigenvalues --- 0.05376 0.05427 0.05488 0.05518 0.05682 Eigenvalues --- 0.05775 0.05787 0.05806 0.06040 0.06294 Eigenvalues --- 0.06469 0.06644 0.06829 0.07041 0.07085 Eigenvalues --- 0.07320 0.07757 0.07931 0.08286 0.08673 Eigenvalues --- 0.09892 0.10225 0.11149 0.11578 0.12076 Eigenvalues --- 0.12911 0.13588 0.13835 0.14219 0.14710 Eigenvalues --- 0.15260 0.15529 0.15698 0.15769 0.15818 Eigenvalues --- 0.15997 0.16000 0.16002 0.16011 0.16047 Eigenvalues --- 0.16070 0.16144 0.16283 0.16465 0.16664 Eigenvalues --- 0.17294 0.17495 0.17701 0.18074 0.19559 Eigenvalues --- 0.20148 0.20505 0.21297 0.21428 0.21816 Eigenvalues --- 0.22083 0.22403 0.22714 0.23438 0.23959 Eigenvalues --- 0.24179 0.24415 0.24558 0.24787 0.25003 Eigenvalues --- 0.25077 0.25397 0.25768 0.25925 0.26431 Eigenvalues --- 0.26965 0.27154 0.27486 0.27611 0.27985 Eigenvalues --- 0.29853 0.33606 0.33830 0.33931 0.34071 Eigenvalues --- 0.34284 0.34306 0.34408 0.34422 0.34447 Eigenvalues --- 0.34470 0.34610 0.36525 0.37260 0.37542 Eigenvalues --- 0.38209 0.38457 0.39011 0.41006 0.41230 Eigenvalues --- 0.41403 0.41501 0.42262 0.45624 0.48204 Eigenvalues --- 0.48502 0.49162 0.50771 0.51221 0.51248 Eigenvalues --- 0.51343 0.51456 0.51610 0.52900 0.54357 Eigenvalues --- 0.55607 0.57085 0.61015 0.61843 0.63034 Eigenvalues --- 0.66268 0.67326 0.77101 0.77640 0.79722 Eigenvalues --- 0.91658 0.92767 0.93133 0.94279 0.94780 Eigenvalues --- 0.96074 0.96244 0.98009 0.99801 1.00588 Eigenvalues --- 1.032071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79161 0.43796 -0.22957 Cosine: 0.993 > 0.840 Length: 1.031 GDIIS step was calculated using 3 of the last 21 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.20709497 RMS(Int)= 0.02994913 Iteration 2 RMS(Cart)= 0.02617286 RMS(Int)= 0.01059970 Iteration 3 RMS(Cart)= 0.01091294 RMS(Int)= 0.00060306 Iteration 4 RMS(Cart)= 0.00060044 RMS(Int)= 0.00003294 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00003294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09011 -0.00137 0.00075 0.00177 0.00252 3.09263 R2 3.03044 -0.00347 0.00116 -0.00538 -0.00422 3.02622 R3 3.04458 -0.00171 0.00025 -0.00419 -0.00394 3.04064 R4 2.78503 0.00059 0.00021 -0.00048 -0.00027 2.78476 R5 3.12704 -0.00280 0.00249 -0.00605 -0.00355 3.12348 R6 3.05535 0.00597 0.00172 -0.00891 -0.00719 3.04817 R7 2.99959 -0.00258 -0.00152 0.00485 0.00334 3.00292 R8 2.77627 0.00104 0.00001 -0.00007 -0.00006 2.77621 R9 2.73949 -0.00060 0.00070 -0.00474 -0.00403 2.73546 R10 2.67908 0.00608 0.00043 0.00004 0.00048 2.67956 R11 1.84180 0.00062 0.00030 -0.00080 -0.00050 1.84130 R12 1.86648 0.00732 0.00093 -0.00679 -0.00586 1.86061 R13 2.68929 -0.00057 0.00093 -0.00772 -0.00679 2.68250 R14 1.85189 0.00055 0.00018 0.00067 0.00085 1.85274 R15 2.67699 0.00186 0.00049 -0.00748 -0.00699 2.67000 R16 1.83989 -0.00090 -0.00047 0.00801 0.00754 1.84742 R17 2.68920 0.00044 0.00016 0.00755 0.00771 2.69691 R18 1.83185 -0.00118 -0.00007 0.00133 0.00125 1.83310 R19 2.68067 -0.00079 -0.00028 0.00183 0.00155 2.68222 R20 1.83274 0.00036 -0.00003 0.00011 0.00008 1.83282 R21 2.71389 -0.00007 0.00031 -0.00042 -0.00011 2.71378 R22 1.83352 -0.00005 -0.00001 0.00003 0.00002 1.83353 R23 2.54408 -0.00144 0.00050 -0.00240 -0.00190 2.54218 R24 1.84847 0.00008 0.00023 -0.00150 -0.00126 1.84720 R25 2.68707 -0.00058 -0.00007 0.00364 0.00355 2.69062 R26 2.70337 -0.00020 0.00018 -0.00298 -0.00285 2.70052 R27 2.70375 -0.00110 0.00071 -0.00269 -0.00193 2.70182 R28 2.69780 0.00193 -0.00039 0.00140 0.00100 2.69879 R29 2.27455 0.00120 -0.00014 0.00029 0.00015 2.27471 R30 2.31057 -0.00061 0.00026 -0.00142 -0.00116 2.30941 R31 2.30232 0.00002 -0.00003 0.00017 0.00014 2.30246 R32 2.76810 -0.00180 0.00013 -0.00432 -0.00419 2.76390 R33 2.64627 0.00043 -0.00051 0.00164 0.00112 2.64739 R34 2.61533 0.00085 0.00001 -0.00022 -0.00021 2.61512 R35 2.60627 0.00030 -0.00003 -0.00008 -0.00012 2.60615 R36 2.67280 -0.00016 0.00030 -0.00158 -0.00128 2.67152 R37 1.91650 0.00007 0.00002 -0.00020 -0.00017 1.91632 R38 2.85424 0.00028 -0.00013 0.00093 0.00080 2.85504 R39 2.06765 0.00024 -0.00025 0.00038 0.00014 2.06778 R40 2.06825 0.00012 0.00005 -0.00005 -0.00000 2.06825 R41 2.90492 0.00516 0.00093 -0.00685 -0.00591 2.89901 R42 2.06996 0.00064 -0.00043 0.00176 0.00133 2.07129 R43 2.92574 -0.00304 -0.00224 0.00458 0.00237 2.92811 R44 2.07093 -0.00041 0.00008 -0.00031 -0.00023 2.07069 R45 2.90389 -0.00076 -0.00060 -0.00033 -0.00094 2.90296 R46 2.07780 -0.00028 -0.00001 0.00009 0.00008 2.07788 R47 2.92058 -0.00082 0.00050 -0.00094 -0.00043 2.92015 R48 2.06535 0.00035 -0.00063 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-2.26263 -0.00064 0.00270 -0.00351 -0.00080 -2.26342 D102 1.88500 -0.00015 0.00283 -0.02216 -0.01935 1.86564 D103 -2.71670 0.00003 0.00150 0.01158 0.01311 -2.70358 D104 -0.63441 -0.00011 0.00314 -0.01530 -0.01215 -0.64656 D105 1.37809 0.00098 0.00363 0.00031 0.00396 1.38205 D106 1.47861 -0.00032 0.00067 0.01415 0.01483 1.49344 D107 -2.72229 -0.00046 0.00231 -0.01274 -0.01043 -2.73272 D108 -0.70979 0.00063 0.00280 0.00287 0.00568 -0.70410 D109 -0.65239 -0.00027 0.00139 0.00993 0.01133 -0.64106 D110 1.42989 -0.00042 0.00303 -0.01696 -0.01393 1.41596 D111 -2.84079 0.00068 0.00352 -0.00135 0.00219 -2.83861 D112 3.02738 -0.00101 0.00016 0.01696 0.01711 3.04449 D113 -1.20285 -0.00022 0.00092 0.01809 0.01897 -1.18387 D114 0.86595 -0.00098 0.00009 0.01698 0.01706 0.88301 D115 -1.06753 0.00064 0.00031 0.00958 0.00990 -1.05763 D116 0.98543 0.00143 0.00108 0.01071 0.01176 0.99719 D117 3.05423 0.00066 0.00025 0.00960 0.00985 3.06407 D118 0.97685 0.00075 0.00200 -0.00157 0.00042 0.97727 D119 3.02981 0.00154 0.00276 -0.00044 0.00229 3.03209 D120 -1.18458 0.00078 0.00194 -0.00154 0.00037 -1.18421 D121 0.61074 0.00075 -0.00297 0.01591 0.01299 0.62374 D122 -1.46041 0.00102 -0.00069 0.02057 0.01984 -1.44056 D123 2.78767 0.00101 -0.00108 0.00965 0.00852 2.79619 D124 2.56681 0.00005 -0.00612 0.00978 0.00373 2.57054 D125 0.49567 0.00032 -0.00383 0.01443 0.01058 0.50624 D126 -1.53944 0.00031 -0.00423 0.00352 -0.00075 -1.54019 D127 -1.56302 -0.00069 -0.00568 0.02423 0.01866 -1.54436 D128 2.64902 -0.00042 -0.00340 0.02888 0.02551 2.67453 D129 0.61390 -0.00043 -0.00379 0.01797 0.01419 0.62809 D130 -2.99812 -0.00018 -0.00095 0.01289 0.01192 -2.98620 D131 1.19346 -0.00028 0.00017 0.00763 0.00778 1.20124 D132 -0.90866 0.00001 -0.00089 0.00945 0.00856 -0.90011 D133 1.18590 -0.00039 -0.00100 0.00622 0.00521 1.19110 D134 -0.90571 -0.00049 0.00012 0.00096 0.00106 -0.90465 D135 -3.00783 -0.00020 -0.00093 0.00278 0.00184 -3.00599 D136 -0.88661 -0.00002 -0.00040 0.00798 0.00757 -0.87904 D137 -2.97822 -0.00012 0.00072 0.00273 0.00343 -2.97479 D138 1.20284 0.00017 -0.00034 0.00454 0.00421 1.20705 D139 -1.21406 -0.00030 0.00174 -0.01384 -0.01212 -1.22617 D140 2.80393 -0.00026 0.00051 -0.00451 -0.00399 2.79994 D141 0.78365 0.00008 0.00067 -0.00521 -0.00453 0.77912 D142 0.81430 -0.00026 0.00011 -0.01083 -0.01075 0.80355 D143 -1.45089 -0.00022 -0.00112 -0.00150 -0.00263 -1.45352 D144 2.81201 0.00013 -0.00096 -0.00220 -0.00317 2.80884 D145 2.92386 -0.00019 0.00111 -0.01332 -0.01224 2.91163 D146 0.65867 -0.00015 -0.00012 -0.00399 -0.00411 0.65456 D147 -1.36161 0.00019 0.00005 -0.00469 -0.00465 -1.36626 D148 0.26538 -0.00023 -0.00385 0.03004 0.02620 0.29158 D149 -2.96967 0.00038 -0.00087 0.01741 0.01655 -2.95312 D150 2.54116 0.00011 -0.00343 0.02925 0.02582 2.56698 D151 -0.69389 0.00073 -0.00045 0.01662 0.01617 -0.67772 D152 -1.68809 -0.00043 -0.00345 0.03121 0.02775 -1.66035 D153 1.36004 0.00019 -0.00047 0.01857 0.01809 1.37814 D154 3.12968 0.00018 0.00029 -0.00653 -0.00623 3.12345 D155 -0.01249 0.00002 0.00090 -0.00607 -0.00517 -0.01767 D156 -0.01043 0.00007 0.00027 -0.00491 -0.00464 -0.01507 D157 3.13058 -0.00009 0.00088 -0.00446 -0.00358 3.12700 D158 -0.01860 -0.00001 0.00055 0.00093 0.00147 -0.01713 D159 3.12360 0.00016 -0.00009 0.00046 0.00038 3.12397 D160 3.13001 -0.00006 0.00027 0.00174 0.00200 3.13201 D161 -0.01098 0.00010 -0.00037 0.00127 0.00091 -0.01008 Item Value Threshold Converged? Maximum Force 0.026480 0.002500 NO RMS Force 0.002723 0.001667 NO Maximum Displacement 0.954927 0.010000 NO RMS Displacement 0.212168 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.273150 2.165300 1.343118 2 15 0 -2.443831 2.465023 -0.617613 3 8 0 -1.623785 1.659166 0.569872 4 8 0 0.737177 1.012307 0.880141 5 8 0 -3.856203 1.687894 -0.561806 6 8 0 0.215064 3.428950 0.474876 7 8 0 -1.758575 2.029070 -1.983460 8 8 0 -2.554783 -0.604613 -1.845874 9 8 0 3.587201 -3.338200 1.299590 10 8 0 2.917901 -1.857884 3.330508 11 8 0 -4.108606 -2.215076 1.096966 12 8 0 -4.457705 -2.413700 -2.454263 13 8 0 -7.197598 -0.111149 0.828754 14 8 0 3.154281 -0.492320 0.026807 15 8 0 -5.346853 0.127098 -1.047057 16 8 0 -0.459563 2.361646 2.791663 17 8 0 -2.548360 3.911359 -0.382103 18 8 0 -7.304659 -2.346453 0.649538 19 8 0 5.900285 0.332270 1.138551 20 8 0 8.444906 0.861270 -2.616630 21 7 0 5.347130 -0.942206 -0.706572 22 7 0 7.147680 0.543026 -0.760046 23 6 0 1.912650 0.736640 1.678673 24 6 0 -4.177226 0.341655 -0.253268 25 6 0 4.154023 -1.501311 -0.071688 26 6 0 2.467103 -0.609341 1.274320 27 6 0 -3.091438 -0.704684 -0.535523 28 6 0 4.304142 -2.121390 1.340359 29 6 0 3.524074 -1.155370 2.246181 30 6 0 -3.695021 -2.099451 -0.255880 31 6 0 -4.945864 -2.324666 -1.106646 32 6 0 -5.945740 -1.166424 -0.959195 33 6 0 -6.856072 -1.291748 0.281686 34 6 0 6.110015 0.012992 -0.022300 35 6 0 7.489754 0.299573 -2.109967 36 6 0 5.587906 -1.209708 -2.042814 37 6 0 6.595380 -0.654194 -2.746475 38 1 0 -0.322767 4.217062 0.672419 39 1 0 -1.944040 1.079608 -2.166628 40 1 0 -3.150253 -1.099266 -2.447516 41 1 0 3.061850 -3.357895 2.123817 42 1 0 3.422144 -1.665345 4.136507 43 1 0 -3.326446 -2.184669 1.669663 44 1 0 -5.197617 -2.625860 -3.044966 45 1 0 -6.748972 0.596464 0.325248 46 1 0 7.728821 1.211389 -0.266171 47 1 0 1.632683 0.723284 2.736390 48 1 0 2.663499 1.512703 1.500304 49 1 0 -4.422768 0.283344 0.813362 50 1 0 3.817172 -2.303345 -0.737998 51 1 0 1.651613 -1.343572 1.204125 52 1 0 -2.267156 -0.517519 0.159341 53 1 0 5.345763 -2.265613 1.661915 54 1 0 4.187105 -0.360205 2.585607 55 1 0 -2.952621 -2.861020 -0.530880 56 1 0 -5.435022 -3.253869 -0.795946 57 1 0 -6.633889 -1.197010 -1.814799 58 1 0 4.897230 -1.917198 -2.486993 59 1 0 6.761590 -0.900573 -3.786416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1562669 0.0389164 0.0370625 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4992.6893575269 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.20860161 A.U. after 13 cycles Convg = 0.8480D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007639203 RMS 0.001507102 Step number 22 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.71D-03 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00239 0.00268 0.00422 0.00641 0.00810 Eigenvalues --- 0.00893 0.00972 0.00993 0.01250 0.01310 Eigenvalues --- 0.01332 0.01382 0.01408 0.01803 0.02061 Eigenvalues --- 0.02463 0.02574 0.02596 0.02655 0.02667 Eigenvalues --- 0.02737 0.02792 0.02837 0.02864 0.03234 Eigenvalues --- 0.03276 0.03337 0.03590 0.03619 0.04133 Eigenvalues --- 0.04234 0.04285 0.04722 0.04803 0.04842 Eigenvalues --- 0.05042 0.05153 0.05185 0.05272 0.05320 Eigenvalues --- 0.05407 0.05478 0.05488 0.05558 0.05706 Eigenvalues --- 0.05788 0.05800 0.05822 0.06127 0.06338 Eigenvalues --- 0.06535 0.06683 0.06965 0.07023 0.07119 Eigenvalues --- 0.07551 0.07904 0.08173 0.08384 0.08680 Eigenvalues --- 0.09902 0.10501 0.11146 0.11573 0.12396 Eigenvalues --- 0.12938 0.13535 0.13830 0.14244 0.14755 Eigenvalues --- 0.15269 0.15508 0.15675 0.15763 0.15868 Eigenvalues --- 0.15995 0.16000 0.16005 0.16020 0.16056 Eigenvalues --- 0.16094 0.16157 0.16303 0.16396 0.16574 Eigenvalues --- 0.17411 0.17461 0.17682 0.17989 0.19582 Eigenvalues --- 0.20172 0.20582 0.21330 0.21475 0.21769 Eigenvalues --- 0.22083 0.22400 0.22835 0.23526 0.23977 Eigenvalues --- 0.24253 0.24530 0.24582 0.24781 0.25005 Eigenvalues --- 0.25079 0.25406 0.25729 0.25929 0.26617 Eigenvalues --- 0.26946 0.27300 0.27558 0.27588 0.27975 Eigenvalues --- 0.29976 0.33602 0.33822 0.33931 0.34068 Eigenvalues --- 0.34283 0.34306 0.34418 0.34431 0.34450 Eigenvalues --- 0.34529 0.34594 0.36509 0.37289 0.37526 Eigenvalues --- 0.38228 0.38448 0.39102 0.41158 0.41356 Eigenvalues --- 0.41402 0.41716 0.42267 0.45089 0.48489 Eigenvalues --- 0.48523 0.49260 0.50946 0.51206 0.51252 Eigenvalues --- 0.51323 0.51431 0.51623 0.53221 0.54282 Eigenvalues --- 0.55595 0.57180 0.61023 0.61809 0.63025 Eigenvalues --- 0.66983 0.68795 0.76905 0.77115 0.79485 Eigenvalues --- 0.91612 0.92773 0.93033 0.94302 0.94770 Eigenvalues --- 0.96068 0.96653 0.97986 1.00554 1.01286 Eigenvalues --- 1.030181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.43744 0.15102 0.15747 0.25408 Cosine: 0.923 > 0.710 Length: 1.310 GDIIS step was calculated using 4 of the last 22 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.12719467 RMS(Int)= 0.00408324 Iteration 2 RMS(Cart)= 0.00701500 RMS(Int)= 0.00007820 Iteration 3 RMS(Cart)= 0.00007676 RMS(Int)= 0.00004066 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09263 0.00073 -0.00279 0.00030 -0.00249 3.09014 R2 3.02622 -0.00266 0.00209 -0.00335 -0.00126 3.02496 R3 3.04064 -0.00129 0.00028 -0.00074 -0.00046 3.04018 R4 2.78476 0.00094 0.00045 -0.00012 0.00033 2.78509 R5 3.12348 -0.00276 0.00304 -0.00493 -0.00189 3.12160 R6 3.04817 -0.00167 0.00637 -0.00539 0.00099 3.04916 R7 3.00292 0.00021 -0.00662 0.00439 -0.00223 3.00069 R8 2.77621 0.00134 0.00033 0.00016 0.00049 2.77670 R9 2.73546 0.00029 0.00220 -0.00180 0.00040 2.73586 R10 2.67956 -0.00360 -0.00168 -0.00066 -0.00234 2.67722 R11 1.84130 0.00143 0.00068 -0.00063 0.00004 1.84135 R12 1.86061 0.00629 0.00777 -0.00219 0.00558 1.86619 R13 2.68250 0.00322 0.00502 -0.00166 0.00336 2.68586 R14 1.85274 -0.00050 -0.00037 -0.00043 -0.00079 1.85195 R15 2.67000 0.00690 0.00634 0.00188 0.00822 2.67822 R16 1.84742 -0.00120 -0.00547 0.00195 -0.00351 1.84391 R17 2.69691 -0.00047 -0.00490 0.00241 -0.00249 2.69442 R18 1.83310 -0.00187 -0.00136 -0.00035 -0.00171 1.83139 R19 2.68222 -0.00108 -0.00135 0.00003 -0.00131 2.68091 R20 1.83282 0.00035 -0.00002 0.00037 0.00035 1.83318 R21 2.71378 0.00010 -0.00062 0.00081 0.00019 2.71397 R22 1.83353 -0.00017 0.00002 -0.00012 -0.00010 1.83343 R23 2.54218 -0.00095 0.00109 -0.00217 -0.00108 2.54110 R24 1.84720 0.00096 0.00077 -0.00088 -0.00011 1.84709 R25 2.69062 -0.00084 -0.00244 0.00041 -0.00198 2.68864 R26 2.70052 -0.00118 0.00323 -0.00340 -0.00015 2.70037 R27 2.70182 -0.00156 0.00083 -0.00240 -0.00155 2.70027 R28 2.69879 0.00219 0.00045 0.00143 0.00191 2.70070 R29 2.27471 0.00154 0.00013 0.00090 0.00103 2.27573 R30 2.30941 0.00048 0.00059 -0.00016 0.00042 2.30984 R31 2.30246 0.00015 -0.00005 0.00029 0.00024 2.30271 R32 2.76390 -0.00029 0.00316 -0.00235 0.00081 2.76471 R33 2.64739 0.00019 -0.00037 -0.00001 -0.00037 2.64702 R34 2.61512 0.00091 0.00072 0.00008 0.00081 2.61592 R35 2.60615 0.00048 0.00032 -0.00046 -0.00014 2.60601 R36 2.67152 0.00026 0.00030 -0.00068 -0.00038 2.67114 R37 1.91632 0.00014 0.00013 -0.00060 -0.00046 1.91586 R38 2.85504 0.00038 -0.00039 0.00103 0.00064 2.85568 R39 2.06778 0.00020 -0.00005 0.00053 0.00049 2.06827 R40 2.06825 0.00008 0.00016 -0.00004 0.00012 2.06837 R41 2.89901 0.00120 0.00319 0.00082 0.00402 2.90302 R42 2.07129 0.00058 -0.00036 0.00103 0.00067 2.07196 R43 2.92811 -0.00080 -0.00331 -0.00007 -0.00335 2.92475 R44 2.07069 -0.00100 -0.00048 -0.00057 -0.00105 2.06964 R45 2.90296 0.00009 -0.00078 0.00124 0.00039 2.90335 R46 2.07788 0.00002 -0.00031 0.00008 -0.00023 2.07765 R47 2.92015 0.00088 0.00056 -0.00038 0.00015 2.92030 R48 2.06777 -0.00095 -0.00107 -0.00007 -0.00115 2.06662 R49 2.90441 0.00764 0.00564 0.00577 0.01138 2.91579 R50 2.07799 -0.00240 -0.00430 -0.00029 -0.00458 2.07340 R51 2.05894 0.00132 0.00205 0.00077 0.00282 2.06176 R52 2.89019 0.00252 0.00342 0.00148 0.00488 2.89507 R53 2.07592 -0.00001 -0.00055 0.00007 -0.00048 2.07544 R54 2.90491 -0.00054 0.00008 -0.00155 -0.00147 2.90344 R55 2.06943 -0.00051 -0.00030 -0.00052 -0.00082 2.06861 R56 2.91790 0.00091 -0.00075 0.00072 -0.00003 2.91787 R57 2.07573 -0.00009 -0.00007 0.00007 0.00000 2.07573 R58 2.74805 0.00099 0.00069 -0.00059 0.00010 2.74815 R59 2.54850 0.00020 0.00026 0.00007 0.00033 2.54882 R60 2.04830 0.00030 0.00027 -0.00055 -0.00028 2.04802 R61 2.04388 0.00004 -0.00003 -0.00058 -0.00062 2.04327 A1 1.73292 0.00075 -0.00356 0.00531 0.00174 1.73465 A2 1.81145 0.00245 0.00530 0.00169 0.00701 1.81846 A3 1.98368 -0.00106 0.00515 -0.00574 -0.00059 1.98309 A4 1.79057 -0.00150 -0.00161 -0.00149 -0.00311 1.78746 A5 2.04871 -0.00075 -0.00080 -0.00183 -0.00263 2.04608 A6 2.05348 0.00045 -0.00424 0.00298 -0.00121 2.05227 A7 1.74636 0.00141 -0.00633 0.00456 -0.00177 1.74459 A8 1.84399 0.00017 0.00587 -0.00098 0.00486 1.84885 A9 1.98244 -0.00148 -0.00294 0.00012 -0.00283 1.97961 A10 1.84954 -0.00074 0.00035 0.00260 0.00292 1.85246 A11 1.98938 -0.00059 0.00416 -0.00606 -0.00187 1.98752 A12 2.02479 0.00129 -0.00145 0.00064 -0.00080 2.02399 A13 2.21195 -0.00141 -0.00756 0.00518 -0.00238 2.20957 A14 2.08283 -0.00219 -0.00511 0.00115 -0.00396 2.07886 A15 2.29586 -0.00187 -0.01930 0.01392 -0.00538 2.29047 A16 1.93728 0.00231 0.00471 0.00343 0.00814 1.94542 A17 1.92115 0.00250 0.01608 -0.00017 0.01592 1.93706 A18 1.87683 0.00081 0.00091 -0.00289 -0.00198 1.87485 A19 1.83973 0.00172 0.01079 -0.00523 0.00556 1.84529 A20 1.88895 0.00195 0.00050 0.00277 0.00327 1.89222 A21 1.90208 -0.00027 0.00056 -0.00149 -0.00093 1.90116 A22 1.90248 0.00144 -0.00012 0.00167 0.00156 1.90404 A23 1.88526 -0.00063 0.00067 -0.00081 -0.00013 1.88513 A24 1.91771 0.00078 0.00005 0.00165 0.00177 1.91948 A25 2.03177 0.00046 -0.00013 0.00241 0.00261 2.03438 A26 2.08614 -0.00254 0.00411 -0.00456 -0.00045 2.08570 A27 2.07966 0.00203 -0.00297 0.00399 0.00105 2.08071 A28 2.10445 0.00056 0.00001 0.00054 0.00063 2.10508 A29 2.24808 -0.00016 0.00072 -0.00108 -0.00033 2.24776 A30 2.00862 -0.00008 -0.00116 0.00060 -0.00058 2.00804 A31 2.02626 0.00024 0.00042 0.00050 0.00090 2.02716 A32 1.89656 0.00058 0.00123 0.00057 0.00180 1.89836 A33 1.90477 0.00013 0.00082 0.00103 0.00185 1.90661 A34 1.90938 -0.00048 -0.00189 -0.00058 -0.00247 1.90692 A35 1.91956 -0.00027 -0.00290 0.00038 -0.00252 1.91704 A36 1.91381 -0.00001 0.00199 -0.00072 0.00127 1.91508 A37 1.91954 0.00006 0.00075 -0.00065 0.00009 1.91963 A38 1.77918 0.00129 -0.00209 -0.00084 -0.00298 1.77620 A39 2.03453 -0.00363 -0.00050 -0.00322 -0.00370 2.03083 A40 1.88912 0.00086 0.00227 -0.00005 0.00229 1.89141 A41 1.95466 -0.00087 -0.00775 0.00116 -0.00649 1.94817 A42 1.92734 -0.00142 -0.00068 -0.00120 -0.00193 1.92541 A43 1.87687 0.00357 0.00811 0.00382 0.01195 1.88882 A44 1.90913 -0.00148 -0.00046 -0.00557 -0.00605 1.90308 A45 1.86354 0.00256 0.00488 0.00258 0.00746 1.87100 A46 1.92293 -0.00002 0.00067 0.00214 0.00280 1.92574 A47 2.05955 -0.00232 -0.00272 -0.00609 -0.00883 2.05071 A48 1.84067 0.00171 -0.00188 0.00553 0.00368 1.84436 A49 1.86608 -0.00041 -0.00052 0.00201 0.00152 1.86760 A50 1.91469 0.00008 0.00256 -0.00051 0.00205 1.91674 A51 1.82402 -0.00068 0.00183 0.00352 0.00529 1.82931 A52 1.93433 0.00041 -0.00202 -0.00247 -0.00447 1.92986 A53 1.98215 -0.00042 -0.00424 -0.00017 -0.00435 1.97780 A54 1.91750 -0.00058 -0.00118 -0.00137 -0.00256 1.91494 A55 1.88949 0.00123 0.00312 0.00112 0.00423 1.89372 A56 1.97070 -0.00239 0.00024 -0.00063 -0.00041 1.97029 A57 1.95881 0.00174 -0.00185 -0.00281 -0.00464 1.95416 A58 1.86434 -0.00025 -0.00557 -0.00083 -0.00634 1.85801 A59 1.88165 0.00059 0.00247 0.00411 0.00663 1.88828 A60 1.87514 0.00161 0.00948 -0.00033 0.00911 1.88425 A61 1.91103 -0.00131 -0.00469 0.00053 -0.00415 1.90688 A62 1.84335 0.00198 -0.00125 0.01271 0.01135 1.85470 A63 1.87629 0.00543 0.01645 0.01012 0.02649 1.90278 A64 1.95643 -0.00392 -0.00150 -0.00867 -0.01009 1.94634 A65 1.80944 -0.00374 -0.00259 0.00188 -0.00090 1.80854 A66 1.99407 -0.00044 -0.00500 -0.01300 -0.01791 1.97615 A67 1.97237 0.00115 -0.00514 -0.00037 -0.00545 1.96692 A68 1.94271 -0.00274 -0.00554 -0.00671 -0.01209 1.93062 A69 1.93261 0.00229 0.01616 -0.00239 0.01380 1.94642 A70 1.96171 0.00004 -0.00110 -0.00396 -0.00507 1.95663 A71 1.77191 0.00062 0.00197 0.00563 0.00752 1.77944 A72 1.93519 -0.00060 -0.00657 0.00075 -0.00580 1.92940 A73 1.91076 0.00053 -0.00494 0.00786 0.00302 1.91379 A74 1.93888 -0.00075 -0.00465 0.00094 -0.00374 1.93514 A75 1.85447 0.00071 0.00087 0.00128 0.00212 1.85659 A76 1.95956 -0.00022 0.00214 -0.00168 0.00048 1.96005 A77 1.93018 -0.00045 0.00142 -0.00253 -0.00101 1.92917 A78 1.89280 0.00084 0.00044 0.00105 0.00147 1.89427 A79 1.88744 -0.00015 -0.00008 0.00084 0.00074 1.88817 A80 1.82670 0.00038 0.00141 0.00040 0.00182 1.82853 A81 1.93674 -0.00049 -0.00275 -0.00053 -0.00330 1.93344 A82 1.94494 -0.00030 0.00066 -0.00028 0.00040 1.94534 A83 1.94729 0.00030 -0.00004 0.00121 0.00125 1.94853 A84 1.90969 0.00034 0.00075 0.00118 0.00189 1.91158 A85 1.89819 -0.00021 0.00002 -0.00184 -0.00183 1.89635 A86 1.98644 -0.00074 -0.00590 0.00158 -0.00419 1.98225 A87 1.95000 0.00129 0.00674 0.00020 0.00691 1.95691 A88 1.81318 0.00013 -0.00063 -0.00060 -0.00124 1.81194 A89 1.98167 -0.00036 0.00124 -0.00219 -0.00101 1.98066 A90 1.88788 -0.00053 -0.00208 -0.00092 -0.00299 1.88489 A91 1.82799 0.00026 0.00050 0.00208 0.00260 1.83059 A92 2.15324 -0.00090 -0.00106 -0.00159 -0.00267 2.15058 A93 1.98805 0.00043 0.00154 0.00076 0.00229 1.99034 A94 2.13698 0.00058 0.00028 0.00185 0.00212 2.13910 A95 2.15153 -0.00121 0.00006 -0.00153 -0.00148 2.15005 A96 2.13750 0.00138 0.00002 0.00126 0.00126 2.13876 A97 1.99379 -0.00016 -0.00002 0.00022 0.00025 1.99404 A98 2.10293 -0.00022 -0.00013 -0.00037 -0.00051 2.10242 A99 2.21741 -0.00012 0.00044 -0.00086 -0.00043 2.21698 A100 1.96284 0.00034 -0.00031 0.00124 0.00094 1.96379 A101 2.15816 -0.00041 0.00062 -0.00091 -0.00026 2.15790 A102 1.99434 0.00075 0.00097 0.00181 0.00277 1.99711 A103 2.13066 -0.00034 -0.00160 -0.00090 -0.00251 2.12815 A104 2.09583 -0.00013 -0.00040 -0.00017 -0.00054 2.09528 A105 2.06660 0.00005 0.00034 0.00024 0.00057 2.06718 A106 2.12076 0.00009 0.00005 -0.00008 -0.00003 2.12072 D1 -2.04307 -0.00104 0.00325 0.02330 0.02654 -2.01653 D2 -0.20138 -0.00183 0.00168 0.02372 0.02546 -0.17592 D3 2.05005 -0.00009 0.00395 0.02498 0.02888 2.07893 D4 -2.74289 0.00084 -0.00971 -0.01740 -0.02712 -2.77001 D5 1.68154 -0.00159 -0.01392 -0.02032 -0.03423 1.64731 D6 -0.59857 -0.00034 -0.00630 -0.02168 -0.02799 -0.62656 D7 1.35402 -0.00160 0.01090 -0.02486 -0.01394 1.34008 D8 -3.13130 -0.00055 0.00809 -0.01915 -0.01104 3.14084 D9 -0.85410 -0.00254 0.00259 -0.02073 -0.01818 -0.87228 D10 -2.82887 0.00089 -0.06309 0.02242 -0.04061 -2.86948 D11 1.53669 0.00113 -0.06276 0.01825 -0.04453 1.49217 D12 -0.70196 0.00036 -0.06334 0.01810 -0.04528 -0.74723 D13 -0.56423 -0.00466 -0.02163 -0.01125 -0.03287 -0.59711 D14 1.34901 -0.00417 -0.01756 -0.00988 -0.02742 1.32159 D15 -2.68620 -0.00350 -0.01610 -0.01136 -0.02749 -2.71369 D16 1.19058 0.00023 0.01332 0.03830 0.05162 1.24220 D17 -0.65243 -0.00112 0.01798 0.03266 0.05064 -0.60179 D18 -2.87943 -0.00067 0.01317 0.03811 0.05128 -2.82814 D19 2.86073 0.00018 0.00039 0.00816 0.00855 2.86928 D20 0.76749 0.00009 0.00268 0.00675 0.00943 0.77692 D21 -1.33346 0.00023 0.00242 0.00728 0.00970 -1.32375 D22 -2.61265 -0.00161 -0.01700 -0.01972 -0.03676 -2.64941 D23 -0.47885 -0.00383 -0.02840 -0.02069 -0.04905 -0.52791 D24 1.63822 -0.00097 -0.01615 -0.01795 -0.03409 1.60413 D25 -1.46798 0.00132 0.06548 0.00366 0.06912 -1.39886 D26 0.66320 0.00163 0.06751 0.00648 0.07403 0.73723 D27 2.75779 0.00087 0.05732 0.00495 0.06224 2.82003 D28 -2.35052 -0.00284 -0.26063 0.03471 -0.22601 -2.57653 D29 -0.42694 -0.00395 -0.25718 0.04660 -0.21042 -0.63736 D30 1.75078 -0.00122 -0.25270 0.04757 -0.20521 1.54557 D31 -2.48169 0.00025 -0.01042 0.02544 0.01494 -2.46675 D32 1.84425 -0.00026 -0.01895 0.02379 0.00483 1.84908 D33 -0.29889 -0.00265 -0.02390 0.01819 -0.00563 -0.30453 D34 -1.15859 -0.00029 -0.02979 0.02012 -0.00964 -1.16822 D35 3.02433 0.00023 -0.02942 0.02185 -0.00761 3.01672 D36 0.96435 0.00010 -0.03105 0.02096 -0.01009 0.95426 D37 3.06637 0.00033 0.02215 -0.00876 0.01335 3.07972 D38 -1.11403 0.00066 0.02150 -0.00735 0.01418 -1.09985 D39 1.00412 -0.00015 0.02008 -0.01025 0.00983 1.01396 D40 -3.07863 -0.00010 0.01402 -0.00977 0.00426 -3.07437 D41 -0.04124 0.00108 0.02377 0.00106 0.02482 -0.01643 D42 -2.46134 0.00324 0.01161 -0.00581 0.00579 -2.45554 D43 -0.21424 0.00112 0.01129 -0.01538 -0.00417 -0.21841 D44 1.80611 0.00204 0.01377 -0.01049 0.00326 1.80937 D45 2.68049 -0.00100 -0.01502 -0.00141 -0.01648 2.66401 D46 0.54946 -0.00015 -0.01243 -0.00300 -0.01552 0.53395 D47 -1.48221 -0.00141 -0.01613 -0.00508 -0.02125 -1.50346 D48 -3.13548 -0.00229 0.01012 -0.01346 -0.00336 -3.13884 D49 0.96007 0.00174 0.01606 -0.00965 0.00647 0.96653 D50 -1.13111 -0.00123 0.01138 -0.01443 -0.00304 -1.13415 D51 -0.84245 -0.00198 -0.01997 0.00604 -0.01395 -0.85640 D52 1.43048 -0.00197 -0.01740 0.00454 -0.01282 1.41766 D53 -2.89148 -0.00105 -0.01420 0.00672 -0.00747 -2.89895 D54 1.19900 0.00064 0.03451 -0.01075 0.02380 1.22280 D55 -0.93465 0.00016 0.03033 -0.00493 0.02536 -0.90929 D56 -3.01649 0.00081 0.03404 -0.00800 0.02604 -2.99046 D57 -1.77152 0.00026 0.02610 -0.01066 0.01547 -1.75604 D58 2.37802 -0.00021 0.02192 -0.00485 0.01704 2.39506 D59 0.29618 0.00043 0.02563 -0.00791 0.01771 0.31389 D60 0.11283 -0.00018 0.00102 -0.00053 0.00055 0.11338 D61 -3.05707 0.00001 0.00399 -0.00232 0.00174 -3.05533 D62 3.08087 0.00034 0.00932 -0.00028 0.00903 3.08990 D63 -0.08904 0.00053 0.01230 -0.00208 0.01022 -0.07881 D64 3.04253 -0.00026 0.00053 0.00049 0.00108 3.04361 D65 -0.10607 -0.00020 0.00043 -0.00001 0.00047 -0.10561 D66 0.07385 -0.00033 -0.00831 0.00108 -0.00723 0.06663 D67 -3.07475 -0.00027 -0.00841 0.00058 -0.00784 -3.08259 D68 -3.10925 -0.00031 -0.00540 -0.00103 -0.00639 -3.11564 D69 0.06040 -0.00045 -0.00834 0.00080 -0.00753 0.05287 D70 0.00865 -0.00030 -0.00640 0.00006 -0.00632 0.00233 D71 -3.10488 -0.00045 -0.00935 0.00189 -0.00746 -3.11234 D72 3.13536 -0.00004 -0.00100 -0.00061 -0.00162 3.13374 D73 -0.00908 0.00009 -0.00028 0.00130 0.00101 -0.00807 D74 0.01766 -0.00005 0.00003 -0.00171 -0.00167 0.01598 D75 -3.12678 0.00009 0.00075 0.00020 0.00096 -3.12582 D76 1.32784 0.00003 -0.02339 -0.02806 -0.05144 1.27640 D77 -2.92164 -0.00104 -0.02203 -0.02410 -0.04614 -2.96778 D78 -0.80272 -0.00016 -0.02176 -0.02377 -0.04554 -0.84826 D79 -2.87133 0.00037 -0.02336 -0.02624 -0.04959 -2.92092 D80 -0.83762 -0.00069 -0.02201 -0.02228 -0.04429 -0.88191 D81 1.28130 0.00019 -0.02174 -0.02195 -0.04369 1.23761 D82 -0.75840 0.00027 -0.02302 -0.02727 -0.05027 -0.80868 D83 1.27531 -0.00079 -0.02167 -0.02330 -0.04497 1.23033 D84 -2.88896 0.00009 -0.02139 -0.02298 -0.04437 -2.93333 D85 -0.87586 0.00194 0.00714 0.00657 0.01371 -0.86215 D86 -3.04979 0.00090 0.00754 0.00759 0.01507 -3.03473 D87 1.17522 0.00128 0.00656 0.00498 0.01152 1.18674 D88 1.16333 0.00041 -0.00172 0.00408 0.00231 1.16564 D89 -1.01061 -0.00062 -0.00133 0.00509 0.00367 -1.00693 D90 -3.06878 -0.00024 -0.00231 0.00249 0.00013 -3.06865 D91 -2.99939 0.00049 -0.00207 0.00585 0.00384 -2.99555 D92 1.10986 -0.00055 -0.00168 0.00687 0.00520 1.11506 D93 -0.94831 -0.00017 -0.00266 0.00426 0.00165 -0.94666 D94 1.76541 0.00414 0.01185 0.04436 0.05625 1.82166 D95 -0.20537 -0.00110 -0.00482 0.02754 0.02274 -0.18263 D96 -2.35948 0.00034 0.00602 0.03434 0.04035 -2.31913 D97 -2.36112 0.00265 0.01336 0.03470 0.04808 -2.31304 D98 1.95129 -0.00260 -0.00332 0.01789 0.01457 1.96585 D99 -0.20283 -0.00115 0.00753 0.02469 0.03218 -0.17065 D100 -0.29265 0.00308 0.00884 0.03956 0.04842 -0.24423 D101 -2.26342 -0.00216 -0.00783 0.02274 0.01490 -2.24852 D102 1.86564 -0.00072 0.00301 0.02954 0.03252 1.89816 D103 -2.70358 -0.00242 -0.00901 0.02281 0.01378 -2.68980 D104 -0.64656 -0.00063 0.00833 0.02020 0.02854 -0.61802 D105 1.38205 0.00005 0.00104 0.03249 0.03354 1.41559 D106 1.49344 -0.00185 -0.01099 0.02124 0.01024 1.50368 D107 -2.73272 -0.00006 0.00636 0.01863 0.02500 -2.70772 D108 -0.70410 0.00063 -0.00093 0.03093 0.02999 -0.67411 D109 -0.64106 -0.00172 -0.00891 0.02229 0.01335 -0.62771 D110 1.41596 0.00007 0.00844 0.01968 0.02812 1.44408 D111 -2.83861 0.00075 0.00115 0.03198 0.03311 -2.80550 D112 3.04449 0.00040 -0.00576 -0.00256 -0.00834 3.03615 D113 -1.18387 0.00053 -0.00670 -0.00198 -0.00869 -1.19257 D114 0.88301 0.00060 -0.00570 -0.00179 -0.00749 0.87552 D115 -1.05763 -0.00104 -0.00493 -0.00230 -0.00724 -1.06487 D116 0.99719 -0.00091 -0.00587 -0.00172 -0.00759 0.98960 D117 3.06407 -0.00085 -0.00487 -0.00153 -0.00639 3.05769 D118 0.97727 0.00050 0.00518 -0.00012 0.00507 0.98234 D119 3.03209 0.00062 0.00424 0.00046 0.00472 3.03681 D120 -1.18421 0.00069 0.00524 0.00065 0.00592 -1.17829 D121 0.62374 -0.00364 -0.00392 -0.05338 -0.05738 0.56636 D122 -1.44056 -0.00180 -0.00598 -0.04763 -0.05360 -1.49416 D123 2.79619 -0.00165 0.00249 -0.05456 -0.05206 2.74413 D124 2.57054 -0.00096 -0.00002 -0.03446 -0.03450 2.53605 D125 0.50624 0.00088 -0.00207 -0.02871 -0.03072 0.47553 D126 -1.54019 0.00103 0.00639 -0.03563 -0.02918 -1.56937 D127 -1.54436 -0.00337 -0.01064 -0.04943 -0.06016 -1.60451 D128 2.67453 -0.00153 -0.01269 -0.04368 -0.05638 2.61815 D129 0.62809 -0.00138 -0.00423 -0.05060 -0.05484 0.57325 D130 -2.98620 -0.00001 -0.00219 0.00099 -0.00119 -2.98738 D131 1.20124 0.00018 0.00026 0.00073 0.00100 1.20224 D132 -0.90011 0.00002 -0.00024 0.00148 0.00124 -0.89886 D133 1.19110 0.00071 0.00210 0.00049 0.00261 1.19371 D134 -0.90465 0.00090 0.00455 0.00024 0.00479 -0.89985 D135 -3.00599 0.00075 0.00405 0.00098 0.00503 -3.00096 D136 -0.87904 0.00004 0.00078 0.00017 0.00095 -0.87809 D137 -2.97479 0.00023 0.00324 -0.00009 0.00314 -2.97165 D138 1.20705 0.00007 0.00273 0.00066 0.00338 1.21043 D139 -1.22617 -0.00030 0.00628 -0.00203 0.00429 -1.22188 D140 2.79994 -0.00114 0.00097 -0.00174 -0.00078 2.79917 D141 0.77912 -0.00090 0.00098 -0.00245 -0.00148 0.77764 D142 0.80355 0.00005 0.00628 -0.00111 0.00525 0.80880 D143 -1.45352 -0.00078 0.00098 -0.00082 0.00018 -1.45334 D144 2.80884 -0.00055 0.00099 -0.00153 -0.00052 2.80832 D145 2.91163 0.00053 0.00721 -0.00009 0.00717 2.91880 D146 0.65456 -0.00031 0.00190 0.00019 0.00210 0.65666 D147 -1.36626 -0.00007 0.00191 -0.00052 0.00140 -1.36486 D148 0.29158 -0.00033 -0.01445 0.00690 -0.00758 0.28400 D149 -2.95312 0.00075 -0.00486 0.01740 0.01250 -2.94062 D150 2.56698 -0.00051 -0.01549 0.00736 -0.00811 2.55887 D151 -0.67772 0.00056 -0.00590 0.01785 0.01198 -0.66574 D152 -1.66035 -0.00118 -0.01704 0.00640 -0.01063 -1.67098 D153 1.37814 -0.00011 -0.00745 0.01689 0.00945 1.38759 D154 3.12345 0.00032 0.00606 -0.00021 0.00584 3.12929 D155 -0.01767 0.00011 0.00421 -0.00048 0.00374 -0.01393 D156 -0.01507 0.00018 0.00528 -0.00227 0.00300 -0.01207 D157 3.12700 -0.00004 0.00343 -0.00254 0.00090 3.12789 D158 -0.01713 -0.00004 -0.00123 0.00126 0.00004 -0.01708 D159 3.12397 0.00018 0.00068 0.00154 0.00222 3.12619 D160 3.13201 -0.00011 -0.00114 0.00179 0.00068 3.13269 D161 -0.01008 0.00011 0.00077 0.00207 0.00285 -0.00722 Item Value Threshold Converged? Maximum Force 0.007639 0.002500 NO RMS Force 0.001507 0.001667 YES Maximum Displacement 0.754908 0.010000 NO RMS Displacement 0.128678 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.262132 2.224016 1.328769 2 15 0 -2.402760 2.437556 -0.670176 3 8 0 -1.618516 1.698458 0.581781 4 8 0 0.732821 1.035061 0.930253 5 8 0 -3.815431 1.660028 -0.612423 6 8 0 0.255155 3.433124 0.402114 7 8 0 -1.678676 1.939677 -1.992765 8 8 0 -2.553570 -0.638729 -1.906075 9 8 0 3.759182 -3.285801 1.607090 10 8 0 3.036312 -1.626185 3.522510 11 8 0 -4.017543 -2.241231 1.081861 12 8 0 -4.487297 -2.440298 -2.458969 13 8 0 -7.108238 -0.134025 0.913334 14 8 0 3.083763 -0.541479 0.115769 15 8 0 -5.318885 0.099616 -1.036055 16 8 0 -0.446735 2.495955 2.765459 17 8 0 -2.518195 3.893492 -0.509043 18 8 0 -7.222061 -2.367939 0.741764 19 8 0 5.880616 0.416896 1.017249 20 8 0 8.163317 0.742952 -2.925412 21 7 0 5.242116 -0.989740 -0.698638 22 7 0 6.996543 0.526359 -0.970710 23 6 0 1.919640 0.812288 1.728892 24 6 0 -4.131362 0.321370 -0.272882 25 6 0 4.106649 -1.528242 0.050467 26 6 0 2.472206 -0.556936 1.407175 27 6 0 -3.056203 -0.732066 -0.579902 28 6 0 4.369490 -2.011423 1.497140 29 6 0 3.587823 -1.002955 2.364754 30 6 0 -3.649798 -2.127772 -0.283619 31 6 0 -4.929663 -2.350779 -1.095561 32 6 0 -5.921771 -1.190890 -0.919481 33 6 0 -6.792580 -1.313382 0.349706 34 6 0 6.023638 0.025090 -0.131700 35 6 0 7.260068 0.194008 -2.319079 36 6 0 5.408825 -1.350272 -2.024714 37 6 0 6.356129 -0.824992 -2.828392 38 1 0 -0.271944 4.240553 0.542385 39 1 0 -1.885651 0.991156 -2.173634 40 1 0 -3.200430 -1.078310 -2.496633 41 1 0 3.457642 -3.355690 2.532449 42 1 0 3.556824 -1.354771 4.293623 43 1 0 -3.215244 -2.219010 1.626717 44 1 0 -5.248260 -2.638867 -3.027136 45 1 0 -6.689944 0.574605 0.385834 46 1 0 7.586761 1.243166 -0.563670 47 1 0 1.655924 0.866534 2.789739 48 1 0 2.664958 1.577137 1.489084 49 1 0 -4.354958 0.280513 0.799733 50 1 0 3.761365 -2.397231 -0.519722 51 1 0 1.663608 -1.301029 1.442844 52 1 0 -2.207826 -0.552117 0.086321 53 1 0 5.435743 -2.052477 1.752602 54 1 0 4.232976 -0.160858 2.619722 55 1 0 -2.917146 -2.889371 -0.582613 56 1 0 -5.412900 -3.277360 -0.769659 57 1 0 -6.634278 -1.223988 -1.754815 58 1 0 4.714222 -2.104994 -2.374671 59 1 0 6.464618 -1.142355 -3.856309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1510214 0.0395132 0.0379200 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4996.4729990216 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21130593 A.U. after 12 cycles Convg = 0.9392D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004558947 RMS 0.000755145 Step number 23 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.49D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00239 0.00303 0.00422 0.00636 0.00802 Eigenvalues --- 0.00947 0.00969 0.01072 0.01273 0.01309 Eigenvalues --- 0.01335 0.01371 0.01452 0.01820 0.02052 Eigenvalues --- 0.02457 0.02578 0.02596 0.02652 0.02667 Eigenvalues --- 0.02737 0.02792 0.02832 0.02853 0.03221 Eigenvalues --- 0.03284 0.03324 0.03567 0.03652 0.04132 Eigenvalues --- 0.04235 0.04305 0.04721 0.04801 0.04845 Eigenvalues --- 0.05019 0.05151 0.05189 0.05231 0.05308 Eigenvalues --- 0.05360 0.05406 0.05483 0.05556 0.05697 Eigenvalues --- 0.05787 0.05807 0.05831 0.06091 0.06308 Eigenvalues --- 0.06511 0.06680 0.07020 0.07061 0.07310 Eigenvalues --- 0.07571 0.07877 0.07994 0.08277 0.08664 Eigenvalues --- 0.10081 0.10214 0.11130 0.11580 0.12151 Eigenvalues --- 0.12938 0.13558 0.13838 0.14236 0.14734 Eigenvalues --- 0.15266 0.15548 0.15682 0.15720 0.15819 Eigenvalues --- 0.15996 0.16000 0.16006 0.16043 0.16053 Eigenvalues --- 0.16079 0.16227 0.16290 0.16390 0.16567 Eigenvalues --- 0.17352 0.17452 0.17658 0.18037 0.19786 Eigenvalues --- 0.20185 0.20611 0.21327 0.21429 0.21786 Eigenvalues --- 0.22087 0.22404 0.22768 0.23547 0.24022 Eigenvalues --- 0.24217 0.24513 0.24566 0.24799 0.25003 Eigenvalues --- 0.25080 0.25422 0.25746 0.25947 0.26587 Eigenvalues --- 0.26965 0.27352 0.27599 0.27910 0.28087 Eigenvalues --- 0.29896 0.33606 0.33821 0.33931 0.34069 Eigenvalues --- 0.34283 0.34308 0.34418 0.34429 0.34449 Eigenvalues --- 0.34525 0.34596 0.36506 0.37273 0.37505 Eigenvalues --- 0.38211 0.38452 0.39057 0.41136 0.41325 Eigenvalues --- 0.41438 0.41692 0.42607 0.45187 0.48353 Eigenvalues --- 0.48502 0.49185 0.50860 0.51206 0.51250 Eigenvalues --- 0.51327 0.51442 0.51620 0.52992 0.54235 Eigenvalues --- 0.55585 0.57112 0.61021 0.61818 0.63026 Eigenvalues --- 0.66653 0.67626 0.76942 0.77119 0.79338 Eigenvalues --- 0.91611 0.92770 0.93061 0.94288 0.94778 Eigenvalues --- 0.96077 0.96434 0.97987 1.00305 1.00624 Eigenvalues --- 1.030241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.65207 0.02633 0.08377 0.21440 0.02343 Cosine: 0.818 > 0.670 Length: 0.800 GDIIS step was calculated using 5 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.11703244 RMS(Int)= 0.00233125 Iteration 2 RMS(Cart)= 0.00484418 RMS(Int)= 0.00002877 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00002840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09014 0.00077 -0.00079 0.00169 0.00090 3.09104 R2 3.02496 -0.00174 0.00332 -0.00423 -0.00091 3.02404 R3 3.04018 -0.00108 0.00094 -0.00113 -0.00019 3.03999 R4 2.78509 0.00068 0.00041 0.00025 0.00066 2.78575 R5 3.12160 -0.00199 0.00527 -0.00493 0.00033 3.12193 R6 3.04916 -0.00187 0.00640 -0.00614 0.00027 3.04942 R7 3.00069 -0.00022 -0.00562 0.00395 -0.00166 2.99903 R8 2.77670 0.00113 0.00008 0.00075 0.00083 2.77754 R9 2.73586 0.00002 0.00243 -0.00165 0.00077 2.73663 R10 2.67722 -0.00284 -0.00010 -0.00346 -0.00356 2.67366 R11 1.84135 0.00123 0.00077 0.00036 0.00113 1.84248 R12 1.86619 0.00456 0.00504 0.00194 0.00698 1.87317 R13 2.68586 0.00219 0.00390 0.00079 0.00469 2.69056 R14 1.85195 -0.00003 0.00008 -0.00064 -0.00056 1.85139 R15 2.67822 0.00068 0.00283 0.00182 0.00465 2.68287 R16 1.84391 -0.00018 -0.00387 0.00272 -0.00115 1.84276 R17 2.69442 0.00021 -0.00331 0.00381 0.00050 2.69492 R18 1.83139 -0.00080 -0.00058 -0.00093 -0.00151 1.82989 R19 2.68091 -0.00058 -0.00090 -0.00040 -0.00130 2.67961 R20 1.83318 0.00011 -0.00017 0.00047 0.00030 1.83347 R21 2.71397 -0.00017 -0.00025 0.00060 0.00036 2.71432 R22 1.83343 -0.00005 0.00004 -0.00013 -0.00009 1.83334 R23 2.54110 -0.00014 0.00176 -0.00232 -0.00056 2.54054 R24 1.84709 0.00096 0.00091 -0.00034 0.00057 1.84766 R25 2.68864 -0.00072 -0.00148 -0.00011 -0.00156 2.68707 R26 2.70037 -0.00037 0.00283 -0.00353 -0.00073 2.69964 R27 2.70027 -0.00091 0.00192 -0.00332 -0.00137 2.69890 R28 2.70070 0.00094 -0.00075 0.00220 0.00145 2.70215 R29 2.27573 0.00045 -0.00039 0.00116 0.00077 2.27650 R30 2.30984 0.00014 0.00060 -0.00024 0.00037 2.31021 R31 2.30271 0.00005 -0.00015 0.00027 0.00011 2.30282 R32 2.76471 -0.00044 0.00252 -0.00203 0.00050 2.76521 R33 2.64702 0.00056 -0.00067 0.00101 0.00034 2.64736 R34 2.61592 0.00025 0.00028 0.00027 0.00055 2.61647 R35 2.60601 0.00044 0.00026 -0.00025 0.00002 2.60603 R36 2.67114 0.00031 0.00072 -0.00031 0.00040 2.67154 R37 1.91586 0.00034 0.00029 -0.00028 0.00002 1.91588 R38 2.85568 -0.00007 -0.00069 0.00094 0.00025 2.85593 R39 2.06827 0.00002 -0.00042 0.00043 0.00000 2.06827 R40 2.06837 0.00019 0.00012 0.00034 0.00046 2.06883 R41 2.90302 0.00049 0.00226 0.00151 0.00379 2.90681 R42 2.07196 0.00021 -0.00098 0.00151 0.00053 2.07249 R43 2.92475 -0.00133 -0.00332 -0.00282 -0.00609 2.91867 R44 2.06964 -0.00029 0.00010 -0.00122 -0.00112 2.06852 R45 2.90335 -0.00026 -0.00112 0.00055 -0.00063 2.90272 R46 2.07765 0.00008 -0.00016 0.00018 0.00002 2.07767 R47 2.92030 0.00059 0.00081 0.00029 0.00110 2.92140 R48 2.06662 -0.00012 -0.00113 -0.00018 -0.00131 2.06531 R49 2.91579 0.00136 0.00232 0.00609 0.00841 2.92420 R50 2.07340 -0.00080 -0.00239 -0.00091 -0.00330 2.07011 R51 2.06176 0.00053 0.00102 0.00089 0.00191 2.06367 R52 2.89507 0.00125 0.00092 0.00396 0.00485 2.89991 R53 2.07544 -0.00002 -0.00041 -0.00009 -0.00050 2.07494 R54 2.90344 -0.00008 0.00048 -0.00271 -0.00224 2.90120 R55 2.06861 -0.00022 0.00005 -0.00096 -0.00091 2.06769 R56 2.91787 0.00037 -0.00050 0.00142 0.00092 2.91878 R57 2.07573 -0.00008 -0.00017 0.00004 -0.00013 2.07560 R58 2.74815 0.00089 0.00055 0.00007 0.00062 2.74877 R59 2.54882 0.00006 0.00020 0.00005 0.00025 2.54907 R60 2.04802 0.00040 0.00037 -0.00008 0.00028 2.04830 R61 2.04327 0.00025 0.00019 -0.00026 -0.00007 2.04320 A1 1.73465 0.00043 -0.00530 0.00553 0.00022 1.73487 A2 1.81846 0.00099 0.00266 0.00344 0.00610 1.82456 A3 1.98309 -0.00056 0.00645 -0.00584 0.00060 1.98369 A4 1.78746 -0.00082 0.00003 -0.00302 -0.00300 1.78446 A5 2.04608 -0.00036 0.00001 -0.00362 -0.00361 2.04247 A6 2.05227 0.00044 -0.00420 0.00447 0.00030 2.05257 A7 1.74459 -0.00012 -0.00409 0.00094 -0.00316 1.74143 A8 1.84885 0.00018 0.00547 0.00231 0.00777 1.85663 A9 1.97961 -0.00059 -0.00193 -0.00157 -0.00352 1.97609 A10 1.85246 -0.00044 -0.00318 0.00214 -0.00106 1.85141 A11 1.98752 0.00015 0.00587 -0.00445 0.00143 1.98894 A12 2.02399 0.00070 -0.00233 0.00110 -0.00123 2.02276 A13 2.20957 -0.00130 -0.00672 -0.00362 -0.01034 2.19924 A14 2.07886 -0.00170 -0.00323 -0.00306 -0.00629 2.07258 A15 2.29047 -0.00346 -0.01570 0.00738 -0.00832 2.28215 A16 1.94542 0.00129 0.00053 0.00625 0.00678 1.95220 A17 1.93706 0.00141 0.00699 0.00262 0.00961 1.94668 A18 1.87485 0.00089 0.00171 -0.00200 -0.00028 1.87457 A19 1.84529 -0.00157 0.00722 -0.01385 -0.00663 1.83866 A20 1.89222 0.00039 -0.00088 0.00365 0.00277 1.89499 A21 1.90116 -0.00012 0.00129 -0.00206 -0.00078 1.90038 A22 1.90404 0.00062 -0.00117 0.00187 0.00070 1.90474 A23 1.88513 -0.00019 0.00100 -0.00140 -0.00041 1.88472 A24 1.91948 -0.00033 -0.00091 0.00217 0.00125 1.92073 A25 2.03438 -0.00005 0.00034 0.00166 0.00215 2.03652 A26 2.08570 -0.00162 0.00400 -0.00473 -0.00073 2.08497 A27 2.08071 0.00121 -0.00337 0.00434 0.00099 2.08169 A28 2.10508 0.00043 0.00005 0.00066 0.00073 2.10581 A29 2.24776 -0.00005 0.00085 -0.00101 -0.00015 2.24761 A30 2.00804 -0.00005 -0.00093 0.00052 -0.00041 2.00763 A31 2.02716 0.00010 0.00006 0.00049 0.00055 2.02771 A32 1.89836 0.00027 0.00020 0.00069 0.00088 1.89924 A33 1.90661 0.00011 0.00026 0.00204 0.00230 1.90891 A34 1.90692 -0.00029 -0.00084 -0.00169 -0.00253 1.90438 A35 1.91704 -0.00034 -0.00166 -0.00104 -0.00270 1.91434 A36 1.91508 0.00018 0.00144 0.00051 0.00194 1.91702 A37 1.91963 0.00006 0.00060 -0.00048 0.00012 1.91975 A38 1.77620 0.00122 -0.00289 -0.00075 -0.00381 1.77239 A39 2.03083 -0.00310 0.00199 -0.01387 -0.01187 2.01896 A40 1.89141 0.00081 0.00152 0.00368 0.00532 1.89673 A41 1.94817 -0.00018 -0.00571 0.00012 -0.00561 1.94256 A42 1.92541 -0.00083 -0.00001 -0.00056 -0.00060 1.92481 A43 1.88882 0.00200 0.00459 0.01088 0.01554 1.90435 A44 1.90308 -0.00006 0.00161 -0.00549 -0.00388 1.89920 A45 1.87100 0.00107 0.00264 0.00395 0.00662 1.87762 A46 1.92574 -0.00021 -0.00036 0.00225 0.00185 1.92759 A47 2.05071 -0.00179 0.00033 -0.00888 -0.00856 2.04215 A48 1.84436 0.00082 -0.00355 0.00596 0.00243 1.84679 A49 1.86760 0.00019 -0.00092 0.00283 0.00191 1.86951 A50 1.91674 0.00013 0.00204 -0.00056 0.00151 1.91825 A51 1.82931 -0.00006 0.00030 0.00482 0.00505 1.83436 A52 1.92986 0.00001 -0.00020 -0.00368 -0.00387 1.92598 A53 1.97780 -0.00056 -0.00294 -0.00178 -0.00469 1.97312 A54 1.91494 -0.00001 0.00002 -0.00151 -0.00150 1.91344 A55 1.89372 0.00049 0.00079 0.00284 0.00363 1.89736 A56 1.97029 -0.00125 0.00078 -0.00237 -0.00159 1.96870 A57 1.95416 0.00114 0.00005 -0.00370 -0.00364 1.95052 A58 1.85801 -0.00018 -0.00340 -0.00390 -0.00727 1.85074 A59 1.88828 0.00004 -0.00001 0.00878 0.00879 1.89707 A60 1.88425 0.00084 0.00621 0.00133 0.00752 1.89178 A61 1.90688 -0.00060 -0.00366 -0.00021 -0.00393 1.90295 A62 1.85470 0.00000 -0.00846 0.01218 0.00361 1.85830 A63 1.90278 0.00123 0.00886 0.01049 0.01935 1.92213 A64 1.94634 -0.00036 0.00176 -0.00591 -0.00412 1.94221 A65 1.80854 -0.00085 -0.00167 0.00053 -0.00123 1.80731 A66 1.97615 -0.00015 0.00243 -0.01632 -0.01388 1.96227 A67 1.96692 0.00014 -0.00320 0.00082 -0.00242 1.96450 A68 1.93062 -0.00048 -0.00280 -0.01050 -0.01323 1.91739 A69 1.94642 0.00033 0.01101 -0.00358 0.00744 1.95386 A70 1.95663 -0.00014 0.00090 -0.00594 -0.00509 1.95155 A71 1.77944 -0.00007 -0.00041 0.00509 0.00466 1.78410 A72 1.92940 0.00004 -0.00337 0.00312 -0.00027 1.92913 A73 1.91379 0.00033 -0.00575 0.01307 0.00737 1.92116 A74 1.93514 -0.00030 -0.00313 -0.00070 -0.00384 1.93130 A75 1.85659 0.00002 0.00055 0.00042 0.00094 1.85753 A76 1.96005 -0.00003 0.00207 -0.00102 0.00106 1.96110 A77 1.92917 -0.00005 0.00187 -0.00187 0.00001 1.92919 A78 1.89427 0.00040 -0.00036 0.00173 0.00136 1.89563 A79 1.88817 -0.00005 -0.00087 0.00141 0.00054 1.88871 A80 1.82853 0.00041 -0.00036 0.00271 0.00237 1.83089 A81 1.93344 -0.00031 -0.00144 -0.00234 -0.00377 1.92967 A82 1.94534 -0.00020 0.00075 0.00031 0.00105 1.94639 A83 1.94853 0.00000 -0.00075 0.00176 0.00100 1.94953 A84 1.91158 0.00006 0.00051 0.00059 0.00110 1.91268 A85 1.89635 0.00004 0.00123 -0.00278 -0.00155 1.89480 A86 1.98225 -0.00030 -0.00406 -0.00157 -0.00559 1.97666 A87 1.95691 0.00034 0.00408 0.00321 0.00728 1.96419 A88 1.81194 0.00004 -0.00063 -0.00092 -0.00157 1.81038 A89 1.98066 0.00007 0.00197 -0.00229 -0.00032 1.98033 A90 1.88489 -0.00035 -0.00078 -0.00197 -0.00275 1.88214 A91 1.83059 0.00020 -0.00086 0.00388 0.00303 1.83362 A92 2.15058 0.00002 0.00002 -0.00202 -0.00203 2.14855 A93 1.99034 -0.00011 0.00039 0.00112 0.00150 1.99184 A94 2.13910 0.00010 -0.00020 0.00180 0.00158 2.14068 A95 2.15005 -0.00060 0.00048 -0.00155 -0.00108 2.14897 A96 2.13876 0.00084 -0.00027 0.00151 0.00122 2.13998 A97 1.99404 -0.00024 -0.00018 0.00021 0.00003 1.99408 A98 2.10242 -0.00009 0.00000 -0.00057 -0.00057 2.10185 A99 2.21698 -0.00000 0.00079 -0.00076 0.00002 2.21700 A100 1.96379 0.00010 -0.00079 0.00133 0.00054 1.96433 A101 2.15790 -0.00021 0.00055 -0.00075 -0.00019 2.15771 A102 1.99711 0.00024 -0.00015 0.00206 0.00191 1.99902 A103 2.12815 -0.00003 -0.00040 -0.00132 -0.00172 2.12643 A104 2.09528 -0.00000 -0.00011 -0.00020 -0.00030 2.09498 A105 2.06718 -0.00007 0.00023 -0.00004 0.00019 2.06736 A106 2.12072 0.00007 -0.00012 0.00023 0.00011 2.12083 D1 -2.01653 -0.00078 -0.02020 -0.01507 -0.03527 -2.05180 D2 -0.17592 -0.00128 -0.02120 -0.01574 -0.03690 -0.21281 D3 2.07893 -0.00034 -0.01999 -0.01133 -0.03136 2.04756 D4 -2.77001 0.00002 0.01064 -0.00169 0.00895 -2.76106 D5 1.64731 -0.00094 0.00931 -0.00613 0.00319 1.65050 D6 -0.62656 -0.00055 0.01485 -0.00688 0.00795 -0.61860 D7 1.34008 -0.00144 0.02126 -0.03084 -0.00956 1.33053 D8 3.14084 -0.00095 0.01635 -0.02489 -0.00853 3.13232 D9 -0.87228 -0.00184 0.01342 -0.02912 -0.01573 -0.88802 D10 -2.86948 0.00076 -0.03672 0.05288 0.01618 -2.85330 D11 1.49217 0.00122 -0.03329 0.04954 0.01623 1.50840 D12 -0.74723 0.00058 -0.03314 0.04743 0.01428 -0.73295 D13 -0.59711 -0.00262 -0.00500 -0.02673 -0.03171 -0.62881 D14 1.32159 -0.00260 -0.00151 -0.02326 -0.02479 1.29680 D15 -2.71369 -0.00191 -0.00287 -0.02334 -0.02621 -2.73990 D16 1.24220 -0.00026 -0.02801 -0.00077 -0.02878 1.21342 D17 -0.60179 -0.00003 -0.02432 -0.00350 -0.02783 -0.62962 D18 -2.82814 -0.00038 -0.02779 -0.00016 -0.02794 -2.85608 D19 2.86928 -0.00019 -0.00711 -0.00378 -0.01089 2.85839 D20 0.77692 -0.00001 -0.00537 -0.00414 -0.00951 0.76742 D21 -1.32375 0.00002 -0.00575 -0.00376 -0.00951 -1.33326 D22 -2.64941 -0.00093 0.00296 -0.02277 -0.01986 -2.66928 D23 -0.52791 -0.00199 -0.00509 -0.03076 -0.03579 -0.56370 D24 1.60413 -0.00089 0.00375 -0.02323 -0.01949 1.58465 D25 -1.39886 0.00069 0.04141 0.04109 0.08250 -1.31636 D26 0.73723 0.00067 0.04203 0.04809 0.09013 0.82736 D27 2.82003 0.00048 0.03556 0.04329 0.07883 2.89886 D28 -2.57653 0.00046 -0.13436 0.14262 0.00815 -2.56838 D29 -0.63736 0.00004 -0.13662 0.15378 0.01731 -0.62005 D30 1.54557 0.00086 -0.13285 0.15831 0.02542 1.57099 D31 -2.46675 -0.00020 -0.03240 -0.01109 -0.04355 -2.51030 D32 1.84908 -0.00002 -0.03654 -0.00910 -0.04568 1.80341 D33 -0.30453 -0.00061 -0.03808 -0.01913 -0.05713 -0.36166 D34 -1.16822 -0.00014 -0.02473 0.01821 -0.00651 -1.17474 D35 3.01672 0.00007 -0.02555 0.02061 -0.00495 3.01177 D36 0.95426 0.00014 -0.02599 0.01921 -0.00678 0.94748 D37 3.07972 0.00022 0.01524 -0.00298 0.01226 3.09198 D38 -1.09985 0.00030 0.01337 -0.00050 0.01286 -1.08699 D39 1.01396 -0.00000 0.01445 -0.00543 0.00901 1.02297 D40 -3.07437 0.00015 0.00851 -0.00410 0.00443 -3.06994 D41 -0.01643 0.00039 0.01189 0.00788 0.01976 0.00333 D42 -2.45554 0.00166 0.00553 0.01077 0.01631 -2.43924 D43 -0.21841 0.00010 0.00886 -0.00129 0.00753 -0.21088 D44 1.80937 0.00082 0.00907 0.00550 0.01458 1.82395 D45 2.66401 -0.00048 -0.00770 -0.01335 -0.02106 2.64295 D46 0.53395 0.00015 -0.00547 -0.01378 -0.01928 0.51466 D47 -1.50346 -0.00040 -0.00646 -0.01799 -0.02445 -1.52791 D48 -3.13884 -0.00180 0.00919 -0.02194 -0.01279 3.13155 D49 0.96653 0.00125 0.01150 -0.00491 0.00660 0.97313 D50 -1.13415 -0.00060 0.00947 -0.01835 -0.00889 -1.14304 D51 -0.85640 -0.00123 -0.01310 -0.00677 -0.01990 -0.87630 D52 1.41766 -0.00109 -0.01027 -0.00849 -0.01876 1.39890 D53 -2.89895 -0.00069 -0.00982 -0.00306 -0.01289 -2.91184 D54 1.22280 0.00007 0.02747 -0.01522 0.01229 1.23508 D55 -0.90929 0.00001 0.02232 -0.00943 0.01285 -0.89644 D56 -2.99046 0.00024 0.02593 -0.01211 0.01382 -2.97664 D57 -1.75604 -0.00011 0.02235 -0.01714 0.00525 -1.75080 D58 2.39506 -0.00017 0.01719 -0.01135 0.00581 2.40086 D59 0.31389 0.00007 0.02081 -0.01403 0.00678 0.32066 D60 0.11338 -0.00023 0.00145 -0.00540 -0.00390 0.10947 D61 -3.05533 0.00007 0.00255 0.00157 0.00417 -3.05117 D62 3.08990 0.00002 0.00637 -0.00311 0.00326 3.09316 D63 -0.07881 0.00032 0.00748 0.00385 0.01133 -0.06748 D64 3.04361 -0.00018 0.00017 -0.00035 -0.00013 3.04349 D65 -0.10561 -0.00014 0.00058 -0.00140 -0.00079 -0.10639 D66 0.06663 -0.00016 -0.00534 -0.00178 -0.00712 0.05951 D67 -3.08259 -0.00013 -0.00494 -0.00283 -0.00778 -3.09037 D68 -3.11564 -0.00003 -0.00348 0.00195 -0.00150 -3.11714 D69 0.05287 -0.00031 -0.00458 -0.00491 -0.00948 0.04339 D70 0.00233 -0.00007 -0.00387 0.00167 -0.00218 0.00015 D71 -3.11234 -0.00035 -0.00498 -0.00519 -0.01017 -3.12251 D72 3.13374 0.00001 -0.00055 -0.00041 -0.00096 3.13278 D73 -0.00807 0.00007 -0.00078 0.00318 0.00240 -0.00567 D74 0.01598 0.00005 -0.00014 -0.00013 -0.00026 0.01573 D75 -3.12582 0.00011 -0.00037 0.00346 0.00310 -3.12272 D76 1.27640 -0.00002 -0.00644 -0.05119 -0.05761 1.21879 D77 -2.96778 -0.00036 -0.00655 -0.04662 -0.05319 -3.02097 D78 -0.84826 -0.00011 -0.00752 -0.04528 -0.05280 -0.90106 D79 -2.92092 0.00008 -0.00699 -0.04891 -0.05588 -2.97680 D80 -0.88191 -0.00026 -0.00710 -0.04434 -0.05146 -0.93337 D81 1.23761 -0.00001 -0.00807 -0.04300 -0.05107 1.18654 D82 -0.80868 0.00006 -0.00639 -0.04985 -0.05621 -0.86489 D83 1.23033 -0.00028 -0.00650 -0.04528 -0.05179 1.17854 D84 -2.93333 -0.00003 -0.00747 -0.04394 -0.05141 -2.98474 D85 -0.86215 0.00088 0.00569 0.02197 0.02762 -0.83453 D86 -3.03473 0.00025 0.00509 0.02188 0.02690 -3.00782 D87 1.18674 0.00047 0.00601 0.01663 0.02256 1.20930 D88 1.16564 0.00021 -0.00098 0.01157 0.01060 1.17624 D89 -1.00693 -0.00042 -0.00158 0.01148 0.00989 -0.99704 D90 -3.06865 -0.00019 -0.00066 0.00624 0.00554 -3.06311 D91 -2.99555 0.00040 -0.00158 0.01822 0.01669 -2.97886 D92 1.11506 -0.00023 -0.00218 0.01813 0.01598 1.13104 D93 -0.94666 -0.00001 -0.00127 0.01288 0.01163 -0.93503 D94 1.82166 0.00080 -0.00235 0.03277 0.03042 1.85209 D95 -0.18263 -0.00021 -0.00812 0.01593 0.00785 -0.17478 D96 -2.31913 0.00026 -0.00448 0.02371 0.01921 -2.29993 D97 -2.31304 0.00032 0.00223 0.02241 0.02463 -2.28841 D98 1.96585 -0.00069 -0.00354 0.00557 0.00205 1.96790 D99 -0.17065 -0.00022 0.00010 0.01334 0.01341 -0.15724 D100 -0.24423 0.00040 -0.00282 0.02665 0.02381 -0.22041 D101 -2.24852 -0.00061 -0.00859 0.00981 0.00124 -2.24728 D102 1.89816 -0.00014 -0.00495 0.01759 0.01260 1.91076 D103 -2.68980 -0.00046 -0.01137 0.02901 0.01764 -2.67217 D104 -0.61802 -0.00033 -0.00011 0.02294 0.02283 -0.59519 D105 1.41559 0.00003 -0.00828 0.04195 0.03366 1.44925 D106 1.50368 -0.00027 -0.01243 0.02755 0.01512 1.51880 D107 -2.70772 -0.00014 -0.00117 0.02148 0.02031 -2.68741 D108 -0.67411 0.00022 -0.00934 0.04049 0.03114 -0.64297 D109 -0.62771 -0.00024 -0.01106 0.02863 0.01755 -0.61016 D110 1.44408 -0.00011 0.00019 0.02255 0.02274 1.46682 D111 -2.80550 0.00025 -0.00798 0.04156 0.03357 -2.77192 D112 3.03615 0.00036 -0.00279 -0.01176 -0.01456 3.02159 D113 -1.19257 0.00017 -0.00290 -0.01286 -0.01577 -1.20834 D114 0.87552 0.00032 -0.00309 -0.01119 -0.01428 0.86124 D115 -1.06487 -0.00043 -0.00175 -0.01098 -0.01274 -1.07760 D116 0.98960 -0.00062 -0.00186 -0.01207 -0.01395 0.97565 D117 3.05769 -0.00046 -0.00205 -0.01041 -0.01246 3.04522 D118 0.98234 0.00027 0.00363 -0.00457 -0.00095 0.98140 D119 3.03681 0.00007 0.00351 -0.00567 -0.00216 3.03465 D120 -1.17829 0.00023 0.00332 -0.00400 -0.00067 -1.17896 D121 0.56636 -0.00030 0.01342 -0.05287 -0.03950 0.52685 D122 -1.49416 0.00015 0.01185 -0.04188 -0.03005 -1.52421 D123 2.74413 0.00000 0.01823 -0.05354 -0.03530 2.70882 D124 2.53605 -0.00020 0.00658 -0.03453 -0.02797 2.50808 D125 0.47553 0.00025 0.00501 -0.02353 -0.01851 0.45702 D126 -1.56937 0.00010 0.01139 -0.03520 -0.02377 -1.59314 D127 -1.60451 -0.00085 0.00672 -0.05361 -0.04694 -1.65146 D128 2.61815 -0.00040 0.00514 -0.04261 -0.03749 2.58067 D129 0.57325 -0.00055 0.01152 -0.05428 -0.04274 0.53051 D130 -2.98738 0.00006 -0.00310 0.00219 -0.00091 -2.98829 D131 1.20224 0.00018 -0.00075 0.00241 0.00165 1.20389 D132 -0.89886 0.00008 -0.00215 0.00436 0.00221 -0.89665 D133 1.19371 0.00044 -0.00070 0.00384 0.00314 1.19685 D134 -0.89985 0.00056 0.00165 0.00405 0.00570 -0.89416 D135 -3.00096 0.00046 0.00025 0.00601 0.00626 -2.99469 D136 -0.87809 0.00001 -0.00081 0.00197 0.00116 -0.87693 D137 -2.97165 0.00013 0.00154 0.00219 0.00372 -2.96793 D138 1.21043 0.00003 0.00014 0.00414 0.00428 1.21471 D139 -1.22188 -0.00021 0.00567 0.00364 0.00932 -1.21256 D140 2.79917 -0.00048 0.00178 0.00261 0.00439 2.80356 D141 0.77764 -0.00055 0.00221 0.00040 0.00261 0.78026 D142 0.80880 0.00011 0.00386 0.00662 0.01050 0.81930 D143 -1.45334 -0.00017 -0.00003 0.00560 0.00556 -1.44778 D144 2.80832 -0.00023 0.00041 0.00338 0.00379 2.81211 D145 2.91880 0.00022 0.00484 0.00662 0.01147 2.93026 D146 0.65666 -0.00006 0.00095 0.00560 0.00654 0.66319 D147 -1.36486 -0.00012 0.00139 0.00338 0.00476 -1.36010 D148 0.28400 -0.00018 -0.01355 0.00380 -0.00975 0.27425 D149 -2.94062 0.00005 -0.01018 0.01548 0.00530 -2.93531 D150 2.55887 -0.00023 -0.01374 0.00245 -0.01130 2.54758 D151 -0.66574 0.00001 -0.01037 0.01413 0.00376 -0.66198 D152 -1.67098 -0.00049 -0.01420 0.00131 -0.01290 -1.68388 D153 1.38759 -0.00025 -0.01083 0.01298 0.00216 1.38975 D154 3.12929 0.00019 0.00321 0.00344 0.00666 3.13595 D155 -0.01393 0.00003 0.00300 0.00051 0.00352 -0.01041 D156 -0.01207 0.00013 0.00347 -0.00043 0.00303 -0.00904 D157 3.12789 -0.00003 0.00326 -0.00336 -0.00010 3.12779 D158 -0.01708 -0.00007 -0.00060 -0.00007 -0.00066 -0.01774 D159 3.12619 0.00009 -0.00038 0.00295 0.00257 3.12876 D160 3.13269 -0.00011 -0.00104 0.00105 0.00003 3.13272 D161 -0.00722 0.00005 -0.00082 0.00407 0.00326 -0.00396 Item Value Threshold Converged? Maximum Force 0.004559 0.002500 NO RMS Force 0.000755 0.001667 YES Maximum Displacement 0.461373 0.010000 NO RMS Displacement 0.119067 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.236649 2.263270 1.277265 2 15 0 -2.400542 2.421733 -0.691114 3 8 0 -1.595933 1.703245 0.560151 4 8 0 0.757762 1.058769 0.929222 5 8 0 -3.812073 1.646205 -0.590548 6 8 0 0.284736 3.429444 0.299465 7 8 0 -1.709220 1.905265 -2.023015 8 8 0 -2.618015 -0.584630 -2.006394 9 8 0 3.899663 -3.217988 1.830911 10 8 0 3.135781 -1.430845 3.647728 11 8 0 -3.885731 -2.323660 0.991357 12 8 0 -4.597549 -2.369908 -2.517518 13 8 0 -6.975513 -0.227101 1.126512 14 8 0 3.041227 -0.589569 0.182279 15 8 0 -5.334236 0.095600 -0.950242 16 8 0 -0.413579 2.595243 2.702615 17 8 0 -2.509564 3.880539 -0.548509 18 8 0 -7.098623 -2.451349 0.871124 19 8 0 5.847994 0.487757 0.919795 20 8 0 7.954884 0.630980 -3.131096 21 7 0 5.177234 -1.034575 -0.680700 22 7 0 6.877460 0.504674 -1.118202 23 6 0 1.940130 0.873868 1.744694 24 6 0 -4.106847 0.304815 -0.250609 25 6 0 4.087566 -1.551800 0.147732 26 6 0 2.490535 -0.511878 1.498172 27 6 0 -3.047789 -0.734001 -0.657271 28 6 0 4.430744 -1.920391 1.607809 29 6 0 3.649218 -0.874965 2.438963 30 6 0 -3.612037 -2.148037 -0.388838 31 6 0 -4.944686 -2.344305 -1.123974 32 6 0 -5.926828 -1.200529 -0.833874 33 6 0 -6.705576 -1.378987 0.487999 34 6 0 5.956468 0.029518 -0.208379 35 6 0 7.095978 0.094429 -2.453325 36 6 0 5.302889 -1.476170 -1.986937 37 6 0 6.203221 -0.979528 -2.860042 38 1 0 -0.241955 4.244519 0.393639 39 1 0 -1.896203 0.944759 -2.181187 40 1 0 -3.330699 -0.933096 -2.581278 41 1 0 3.634002 -3.230330 2.769092 42 1 0 3.693250 -1.137713 4.383237 43 1 0 -3.047600 -2.324115 1.480116 44 1 0 -5.396797 -2.537464 -3.041298 45 1 0 -6.608689 0.506361 0.594114 46 1 0 7.459774 1.263674 -0.782493 47 1 0 1.673441 0.982136 2.800651 48 1 0 2.687199 1.624919 1.468390 49 1 0 -4.271375 0.244949 0.832040 50 1 0 3.747838 -2.468517 -0.344602 51 1 0 1.689637 -1.254868 1.621968 52 1 0 -2.159735 -0.581335 -0.038790 53 1 0 5.508185 -1.892692 1.803697 54 1 0 4.276819 -0.001585 2.628403 55 1 0 -2.897139 -2.888883 -0.770542 56 1 0 -5.403176 -3.285928 -0.807183 57 1 0 -6.693738 -1.208022 -1.620120 58 1 0 4.618309 -2.270472 -2.261359 59 1 0 6.279627 -1.358277 -3.869862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1473877 0.0398963 0.0385029 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4999.9733515478 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21178996 A.U. after 12 cycles Convg = 0.8927D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005338312 RMS 0.000803617 Step number 24 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.91D-01 RLast= 3.16D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00233 0.00369 0.00406 0.00649 0.00735 Eigenvalues --- 0.00937 0.00970 0.01054 0.01280 0.01322 Eigenvalues --- 0.01338 0.01369 0.01447 0.01817 0.02044 Eigenvalues --- 0.02450 0.02573 0.02595 0.02647 0.02666 Eigenvalues --- 0.02736 0.02794 0.02838 0.02886 0.03164 Eigenvalues --- 0.03321 0.03361 0.03538 0.03664 0.04138 Eigenvalues --- 0.04230 0.04313 0.04434 0.04788 0.04882 Eigenvalues --- 0.04977 0.05120 0.05196 0.05256 0.05315 Eigenvalues --- 0.05386 0.05401 0.05499 0.05563 0.05655 Eigenvalues --- 0.05786 0.05810 0.05876 0.06151 0.06279 Eigenvalues --- 0.06499 0.06704 0.07004 0.07068 0.07198 Eigenvalues --- 0.07571 0.07831 0.08189 0.08623 0.08661 Eigenvalues --- 0.10007 0.10858 0.11305 0.11586 0.12598 Eigenvalues --- 0.13374 0.13579 0.13839 0.14209 0.14720 Eigenvalues --- 0.15247 0.15465 0.15683 0.15765 0.15883 Eigenvalues --- 0.15998 0.16000 0.16008 0.16039 0.16058 Eigenvalues --- 0.16117 0.16252 0.16337 0.16507 0.16839 Eigenvalues --- 0.17365 0.17633 0.17940 0.18071 0.19719 Eigenvalues --- 0.20159 0.20594 0.21333 0.21503 0.21775 Eigenvalues --- 0.22097 0.22409 0.22995 0.23574 0.24013 Eigenvalues --- 0.24314 0.24566 0.24743 0.24907 0.25008 Eigenvalues --- 0.25364 0.25456 0.25700 0.25944 0.26695 Eigenvalues --- 0.26963 0.27410 0.27631 0.27914 0.27982 Eigenvalues --- 0.29992 0.33593 0.33813 0.33932 0.34069 Eigenvalues --- 0.34283 0.34308 0.34419 0.34430 0.34449 Eigenvalues --- 0.34527 0.34608 0.36494 0.37296 0.37481 Eigenvalues --- 0.38198 0.38460 0.39055 0.41181 0.41344 Eigenvalues --- 0.41507 0.41632 0.42547 0.44881 0.48497 Eigenvalues --- 0.48728 0.49507 0.51105 0.51214 0.51260 Eigenvalues --- 0.51331 0.51435 0.51669 0.53182 0.54475 Eigenvalues --- 0.55653 0.57264 0.61030 0.61808 0.63015 Eigenvalues --- 0.67138 0.72349 0.77007 0.77155 0.79172 Eigenvalues --- 0.91587 0.92855 0.93020 0.94290 0.94781 Eigenvalues --- 0.96084 0.96686 0.98023 1.00579 1.02511 Eigenvalues --- 1.056221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.537 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.82032 0.27275 0.03039 -0.13690 -0.17718 DIIS coeff's: 0.19061 Cosine: 0.904 > 0.620 Length: 0.932 GDIIS step was calculated using 6 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.05695051 RMS(Int)= 0.00050729 Iteration 2 RMS(Cart)= 0.00116427 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09104 0.00071 -0.00205 0.00277 0.00073 3.09176 R2 3.02404 -0.00070 -0.00149 -0.00059 -0.00208 3.02196 R3 3.03999 -0.00150 -0.00129 -0.00019 -0.00148 3.03851 R4 2.78575 0.00027 -0.00019 0.00039 0.00021 2.78595 R5 3.12193 -0.00160 -0.00270 -0.00148 -0.00419 3.11775 R6 3.04942 0.00096 -0.00077 -0.00176 -0.00253 3.04689 R7 2.99903 -0.00195 -0.00057 0.00118 0.00060 2.99963 R8 2.77754 0.00106 0.00004 0.00108 0.00113 2.77866 R9 2.73663 -0.00022 -0.00096 0.00045 -0.00052 2.73612 R10 2.67366 0.00162 -0.00085 -0.00055 -0.00140 2.67226 R11 1.84248 0.00079 -0.00035 0.00152 0.00117 1.84365 R12 1.87317 0.00277 0.00053 0.00308 0.00361 1.87677 R13 2.69056 0.00012 -0.00097 0.00241 0.00144 2.69200 R14 1.85139 0.00016 -0.00015 -0.00023 -0.00038 1.85102 R15 2.68287 -0.00148 0.00066 -0.00221 -0.00156 2.68131 R16 1.84276 0.00053 -0.00025 0.00127 0.00102 1.84378 R17 2.69492 0.00023 -0.00088 0.00116 0.00028 2.69520 R18 1.82989 0.00022 -0.00015 -0.00018 -0.00034 1.82955 R19 2.67961 -0.00006 0.00019 -0.00028 -0.00009 2.67951 R20 1.83347 -0.00010 0.00003 -0.00006 -0.00003 1.83345 R21 2.71432 -0.00066 -0.00078 -0.00117 -0.00195 2.71237 R22 1.83334 -0.00000 0.00004 -0.00016 -0.00012 1.83323 R23 2.54054 0.00060 -0.00058 0.00075 0.00017 2.54072 R24 1.84766 0.00056 -0.00036 0.00133 0.00097 1.84863 R25 2.68707 -0.00043 -0.00009 -0.00176 -0.00183 2.68524 R26 2.69964 0.00004 0.00077 -0.00120 -0.00046 2.69918 R27 2.69890 0.00000 -0.00089 -0.00175 -0.00263 2.69627 R28 2.70215 0.00001 0.00092 -0.00003 0.00090 2.70305 R29 2.27650 -0.00056 0.00024 -0.00046 -0.00022 2.27627 R30 2.31021 -0.00014 -0.00037 -0.00007 -0.00044 2.30977 R31 2.30282 -0.00007 0.00005 -0.00019 -0.00013 2.30268 R32 2.76521 0.00039 0.00028 0.00097 0.00125 2.76646 R33 2.64736 0.00050 0.00066 0.00095 0.00161 2.64897 R34 2.61647 -0.00026 0.00028 -0.00048 -0.00020 2.61627 R35 2.60603 0.00027 0.00016 0.00048 0.00064 2.60667 R36 2.67154 0.00012 -0.00068 0.00090 0.00022 2.67176 R37 1.91588 0.00034 -0.00005 0.00071 0.00066 1.91654 R38 2.85593 -0.00014 0.00020 -0.00056 -0.00036 2.85557 R39 2.06827 -0.00006 0.00036 -0.00029 0.00007 2.06834 R40 2.06883 0.00009 -0.00005 0.00029 0.00024 2.06907 R41 2.90681 0.00180 -0.00146 0.00378 0.00232 2.90913 R42 2.07249 -0.00017 0.00069 -0.00059 0.00010 2.07259 R43 2.91867 0.00069 0.00246 0.00088 0.00338 2.92204 R44 2.06852 0.00010 -0.00031 0.00004 -0.00027 2.06825 R45 2.90272 -0.00005 0.00021 0.00110 0.00127 2.90400 R46 2.07767 0.00021 -0.00015 0.00076 0.00061 2.07828 R47 2.92140 -0.00036 -0.00062 0.00037 -0.00026 2.92114 R48 2.06531 0.00052 0.00102 0.00036 0.00139 2.06670 R49 2.92420 -0.00150 -0.00186 0.00093 -0.00092 2.92328 R50 2.07011 0.00009 0.00004 -0.00055 -0.00051 2.06960 R51 2.06367 -0.00037 -0.00019 -0.00088 -0.00106 2.06260 R52 2.89991 -0.00049 0.00085 0.00015 0.00100 2.90091 R53 2.07494 -0.00000 0.00013 -0.00012 0.00001 2.07496 R54 2.90120 0.00022 0.00059 0.00131 0.00190 2.90309 R55 2.06769 0.00014 0.00000 0.00019 0.00019 2.06788 R56 2.91878 -0.00030 -0.00058 0.00060 0.00002 2.91881 R57 2.07560 -0.00006 0.00023 -0.00055 -0.00032 2.07527 R58 2.74877 0.00048 0.00007 0.00120 0.00126 2.75003 R59 2.54907 0.00003 -0.00014 0.00006 -0.00008 2.54899 R60 2.04830 0.00035 -0.00010 0.00100 0.00091 2.04921 R61 2.04320 0.00027 -0.00006 0.00073 0.00067 2.04387 A1 1.73487 -0.00015 0.00138 0.00022 0.00160 1.73647 A2 1.82456 -0.00048 -0.00054 0.00065 0.00012 1.82468 A3 1.98369 0.00008 -0.00158 -0.00154 -0.00312 1.98057 A4 1.78446 -0.00025 -0.00046 -0.00274 -0.00320 1.78127 A5 2.04247 0.00027 0.00037 0.00049 0.00088 2.04335 A6 2.05257 0.00036 0.00088 0.00255 0.00343 2.05600 A7 1.74143 -0.00149 -0.00300 0.00299 -0.00001 1.74142 A8 1.85663 0.00034 -0.00181 -0.00041 -0.00223 1.85439 A9 1.97609 0.00061 0.00007 0.00138 0.00146 1.97755 A10 1.85141 0.00359 0.00581 -0.00146 0.00436 1.85577 A11 1.98894 -0.00069 -0.00222 0.00049 -0.00169 1.98725 A12 2.02276 -0.00207 0.00083 -0.00242 -0.00156 2.02120 A13 2.19924 -0.00125 -0.00073 0.00027 -0.00046 2.19878 A14 2.07258 0.00004 -0.00003 -0.00107 -0.00110 2.07148 A15 2.28215 0.00512 0.00142 -0.00095 0.00048 2.28263 A16 1.95220 0.00001 0.00146 0.00189 0.00335 1.95555 A17 1.94668 0.00195 0.00624 0.00201 0.00825 1.95493 A18 1.87457 0.00111 -0.00031 0.00728 0.00697 1.88154 A19 1.83866 -0.00004 0.00290 -0.00218 0.00072 1.83937 A20 1.89499 -0.00024 0.00045 0.00053 0.00099 1.89597 A21 1.90038 0.00010 -0.00071 0.00094 0.00023 1.90062 A22 1.90474 -0.00009 0.00118 -0.00070 0.00048 1.90522 A23 1.88472 0.00031 -0.00038 0.00152 0.00114 1.88586 A24 1.92073 -0.00027 0.00082 0.00165 0.00250 1.92323 A25 2.03652 0.00047 -0.00355 0.00028 -0.00315 2.03337 A26 2.08497 -0.00047 0.00025 -0.00232 -0.00207 2.08290 A27 2.08169 0.00040 0.00025 0.00193 0.00218 2.08388 A28 2.10581 0.00008 -0.00049 0.00066 0.00019 2.10600 A29 2.24761 0.00004 -0.00008 0.00052 0.00045 2.24806 A30 2.00763 0.00000 0.00001 -0.00023 -0.00023 2.00740 A31 2.02771 -0.00004 0.00005 -0.00032 -0.00027 2.02744 A32 1.89924 -0.00024 0.00059 -0.00149 -0.00090 1.89834 A33 1.90891 0.00016 -0.00025 0.00121 0.00095 1.90987 A34 1.90438 -0.00001 -0.00015 -0.00058 -0.00073 1.90366 A35 1.91434 -0.00010 -0.00001 -0.00090 -0.00092 1.91342 A36 1.91702 0.00016 -0.00028 0.00101 0.00073 1.91775 A37 1.91975 0.00002 0.00011 0.00074 0.00085 1.92060 A38 1.77239 -0.00141 0.00407 -0.00046 0.00362 1.77602 A39 2.01896 0.00534 0.00220 0.00306 0.00523 2.02419 A40 1.89673 -0.00233 -0.00184 -0.00197 -0.00383 1.89290 A41 1.94256 -0.00055 0.00050 -0.00011 0.00048 1.94304 A42 1.92481 0.00052 -0.00026 -0.00114 -0.00141 1.92341 A43 1.90435 -0.00161 -0.00425 0.00037 -0.00391 1.90044 A44 1.89920 0.00039 0.00035 0.00029 0.00059 1.89979 A45 1.87762 -0.00010 -0.00179 0.00372 0.00197 1.87959 A46 1.92759 -0.00023 0.00012 -0.00054 -0.00043 1.92716 A47 2.04215 -0.00008 0.00064 -0.00214 -0.00152 2.04063 A48 1.84679 -0.00011 0.00087 -0.00249 -0.00161 1.84518 A49 1.86951 0.00011 -0.00013 0.00105 0.00091 1.87043 A50 1.91825 -0.00014 -0.00040 -0.00193 -0.00233 1.91592 A51 1.83436 0.00019 -0.00118 0.00567 0.00446 1.83882 A52 1.92598 0.00005 -0.00025 0.00035 0.00010 1.92608 A53 1.97312 -0.00017 0.00119 -0.00301 -0.00180 1.97131 A54 1.91344 0.00015 -0.00052 -0.00011 -0.00064 1.91280 A55 1.89736 -0.00008 0.00116 -0.00075 0.00041 1.89777 A56 1.96870 0.00182 -0.00027 0.00303 0.00275 1.97145 A57 1.95052 -0.00219 -0.00090 -0.00139 -0.00229 1.94823 A58 1.85074 0.00045 0.00165 0.00006 0.00173 1.85247 A59 1.89707 0.00038 -0.00149 0.00038 -0.00108 1.89599 A60 1.89178 -0.00068 -0.00038 0.00013 -0.00028 1.89150 A61 1.90295 0.00021 0.00154 -0.00237 -0.00082 1.90213 A62 1.85830 0.00051 0.00477 0.00626 0.01104 1.86934 A63 1.92213 -0.00123 -0.00472 -0.00037 -0.00515 1.91698 A64 1.94221 0.00049 0.00047 -0.00197 -0.00147 1.94074 A65 1.80731 0.00016 -0.00040 -0.00035 -0.00066 1.80665 A66 1.96227 -0.00001 -0.00083 -0.00441 -0.00522 1.95705 A67 1.96450 0.00005 0.00070 0.00123 0.00192 1.96642 A68 1.91739 0.00040 0.00335 -0.00493 -0.00154 1.91585 A69 1.95386 -0.00049 -0.00070 -0.00227 -0.00296 1.95090 A70 1.95155 0.00017 0.00005 0.00185 0.00188 1.95343 A71 1.78410 0.00003 -0.00081 0.00342 0.00265 1.78675 A72 1.92913 0.00009 -0.00206 0.00440 0.00236 1.93149 A73 1.92116 -0.00020 -0.00005 -0.00232 -0.00234 1.91882 A74 1.93130 0.00026 0.00057 0.00039 0.00095 1.93224 A75 1.85753 -0.00027 -0.00053 -0.00247 -0.00300 1.85453 A76 1.96110 0.00014 -0.00058 0.00126 0.00068 1.96178 A77 1.92919 0.00009 -0.00066 0.00052 -0.00011 1.92907 A78 1.89563 -0.00017 0.00034 0.00120 0.00154 1.89716 A79 1.88871 -0.00004 0.00082 -0.00098 -0.00017 1.88854 A80 1.83089 0.00011 0.00138 0.00066 0.00202 1.83291 A81 1.92967 0.00032 0.00031 0.00149 0.00178 1.93144 A82 1.94639 -0.00003 -0.00061 0.00094 0.00034 1.94673 A83 1.94953 -0.00041 0.00061 -0.00141 -0.00076 1.94877 A84 1.91268 -0.00005 -0.00081 -0.00158 -0.00241 1.91027 A85 1.89480 0.00005 -0.00082 -0.00010 -0.00094 1.89387 A86 1.97666 0.00066 0.00030 0.00069 0.00104 1.97770 A87 1.96419 -0.00063 -0.00071 -0.00225 -0.00298 1.96121 A88 1.81038 -0.00008 0.00099 -0.00157 -0.00057 1.80980 A89 1.98033 -0.00017 -0.00076 0.00064 -0.00015 1.98018 A90 1.88214 0.00013 -0.00006 0.00126 0.00120 1.88333 A91 1.83362 0.00009 0.00046 0.00127 0.00174 1.83536 A92 2.14855 0.00063 -0.00008 0.00207 0.00198 2.15053 A93 1.99184 -0.00025 0.00046 -0.00149 -0.00104 1.99080 A94 2.14068 -0.00041 -0.00052 -0.00099 -0.00152 2.13916 A95 2.14897 -0.00011 0.00017 -0.00083 -0.00067 2.14830 A96 2.13998 0.00022 -0.00030 0.00144 0.00113 2.14111 A97 1.99408 -0.00011 0.00013 -0.00062 -0.00047 1.99360 A98 2.10185 0.00007 0.00014 0.00001 0.00015 2.10200 A99 2.21700 0.00005 -0.00043 0.00059 0.00015 2.21716 A100 1.96433 -0.00011 0.00029 -0.00059 -0.00030 1.96403 A101 2.15771 0.00005 0.00022 0.00000 0.00023 2.15794 A102 1.99902 -0.00020 0.00016 -0.00100 -0.00084 1.99818 A103 2.12643 0.00016 -0.00038 0.00099 0.00060 2.12703 A104 2.09498 0.00006 -0.00014 0.00023 0.00011 2.09508 A105 2.06736 -0.00013 -0.00018 -0.00069 -0.00088 2.06649 A106 2.12083 0.00007 0.00031 0.00045 0.00075 2.12159 D1 -2.05180 -0.00015 0.01732 -0.00103 0.01628 -2.03552 D2 -0.21281 -0.00058 0.01713 -0.00371 0.01342 -0.19939 D3 2.04756 -0.00043 0.01675 -0.00097 0.01578 2.06334 D4 -2.76106 -0.00091 -0.01191 -0.01833 -0.03024 -2.79130 D5 1.65050 -0.00030 -0.01163 -0.01841 -0.03004 1.62046 D6 -0.61860 -0.00077 -0.01269 -0.01982 -0.03251 -0.65111 D7 1.33053 -0.00129 -0.00553 -0.03374 -0.03927 1.29125 D8 3.13232 -0.00166 -0.00435 -0.03420 -0.03855 3.09377 D9 -0.88802 -0.00126 -0.00359 -0.03407 -0.03767 -0.92569 D10 -2.85330 0.00252 -0.01317 0.02467 0.01152 -2.84178 D11 1.50840 -0.00091 -0.01779 0.02524 0.00745 1.51586 D12 -0.73295 0.00108 -0.01751 0.02772 0.01019 -0.72276 D13 -0.62881 0.00158 0.00250 -0.00400 -0.00151 -0.63032 D14 1.29680 0.00244 0.00106 -0.00375 -0.00265 1.29414 D15 -2.73990 0.00210 0.00532 -0.00774 -0.00245 -2.74236 D16 1.21342 0.00133 0.02857 0.02575 0.05432 1.26774 D17 -0.62962 0.00147 0.03035 0.02315 0.05350 -0.57612 D18 -2.85608 0.00091 0.02780 0.02549 0.05328 -2.80280 D19 2.85839 -0.00017 0.00625 -0.00180 0.00445 2.86284 D20 0.76742 -0.00000 0.00606 -0.00052 0.00554 0.77296 D21 -1.33326 -0.00013 0.00617 -0.00181 0.00437 -1.32889 D22 -2.66928 -0.00083 -0.00326 -0.00456 -0.00784 -2.67712 D23 -0.56370 0.00032 0.00140 -0.00341 -0.00200 -0.56569 D24 1.58465 0.00018 -0.00418 -0.00229 -0.00647 1.57818 D25 -1.31636 -0.00004 -0.01410 0.01552 0.00140 -1.31496 D26 0.82736 0.00016 -0.01695 0.01722 0.00029 0.82765 D27 2.89886 -0.00051 -0.01453 0.01364 -0.00090 2.89797 D28 -2.56838 0.00099 -0.05074 0.03422 -0.01650 -2.58487 D29 -0.62005 0.00086 -0.05087 0.03684 -0.01404 -0.63409 D30 1.57099 0.00038 -0.05313 0.03673 -0.01641 1.55458 D31 -2.51030 -0.00030 0.02623 -0.02440 0.00181 -2.50849 D32 1.80341 -0.00030 0.02551 -0.02437 0.00115 1.80456 D33 -0.36166 0.00021 0.02603 -0.02100 0.00504 -0.35662 D34 -1.17474 0.00002 -0.00265 0.00778 0.00514 -1.16960 D35 3.01177 -0.00007 -0.00185 0.00843 0.00657 3.01834 D36 0.94748 0.00008 -0.00221 0.01048 0.00827 0.95576 D37 3.09198 0.00010 0.00281 -0.00252 0.00026 3.09224 D38 -1.08699 -0.00016 0.00450 -0.00303 0.00150 -1.08549 D39 1.02297 0.00011 0.00326 -0.00151 0.00176 1.02473 D40 -3.06994 0.00050 0.00579 0.00578 0.01158 -3.05837 D41 0.00333 0.00003 0.00355 -0.00078 0.00277 0.00610 D42 -2.43924 -0.00007 0.00483 0.01423 0.01907 -2.42017 D43 -0.21088 0.00002 0.00463 0.01426 0.01890 -0.19198 D44 1.82395 -0.00003 0.00352 0.01736 0.02090 1.84485 D45 2.64295 -0.00023 0.00038 -0.02292 -0.02254 2.62041 D46 0.51466 -0.00007 -0.00012 -0.02165 -0.02177 0.49289 D47 -1.52791 -0.00010 -0.00071 -0.02408 -0.02479 -1.55270 D48 3.13155 0.00366 0.01077 0.00214 0.01294 -3.13870 D49 0.97313 -0.00154 0.00541 -0.00116 0.00427 0.97740 D50 -1.14304 0.00051 0.01062 -0.00078 0.00984 -1.13320 D51 -0.87630 0.00061 -0.00107 -0.00167 -0.00276 -0.87906 D52 1.39890 0.00039 -0.00256 -0.00219 -0.00476 1.39414 D53 -2.91184 0.00018 -0.00177 -0.00257 -0.00435 -2.91619 D54 1.23508 -0.00018 -0.00432 -0.01094 -0.01524 1.21985 D55 -0.89644 -0.00030 -0.00265 -0.01459 -0.01726 -0.91370 D56 -2.97664 -0.00031 -0.00353 -0.01278 -0.01631 -2.99295 D57 -1.75080 -0.00019 -0.00451 -0.01299 -0.01748 -1.76828 D58 2.40086 -0.00031 -0.00284 -0.01664 -0.01950 2.38137 D59 0.32066 -0.00032 -0.00372 -0.01483 -0.01855 0.30211 D60 0.10947 -0.00004 -0.00031 0.00267 0.00239 0.11186 D61 -3.05117 0.00002 0.00013 0.00179 0.00193 -3.04923 D62 3.09316 0.00000 -0.00004 0.00487 0.00483 3.09799 D63 -0.06748 0.00006 0.00040 0.00398 0.00438 -0.06310 D64 3.04349 -0.00004 0.00031 -0.00034 -0.00000 3.04348 D65 -0.10639 -0.00006 -0.00013 -0.00068 -0.00080 -0.10719 D66 0.05951 0.00000 0.00008 -0.00215 -0.00207 0.05744 D67 -3.09037 -0.00002 -0.00037 -0.00249 -0.00287 -3.09324 D68 -3.11714 -0.00000 0.00021 -0.00372 -0.00350 -3.12063 D69 0.04339 -0.00006 -0.00023 -0.00281 -0.00303 0.04036 D70 0.00015 -0.00006 -0.00088 -0.00495 -0.00582 -0.00568 D71 -3.12251 -0.00011 -0.00131 -0.00404 -0.00535 -3.12786 D72 3.13278 0.00005 0.00005 0.00117 0.00122 3.13400 D73 -0.00567 -0.00002 -0.00038 -0.00039 -0.00076 -0.00644 D74 0.01573 0.00011 0.00115 0.00241 0.00357 0.01929 D75 -3.12272 0.00004 0.00072 0.00086 0.00159 -3.12114 D76 1.21879 -0.00000 0.00640 -0.01999 -0.01357 1.20521 D77 -3.02097 0.00004 0.00540 -0.01604 -0.01065 -3.03162 D78 -0.90106 -0.00007 0.00732 -0.01912 -0.01180 -0.91286 D79 -2.97680 -0.00001 0.00644 -0.01996 -0.01351 -2.99030 D80 -0.93337 0.00004 0.00544 -0.01601 -0.01058 -0.94395 D81 1.18654 -0.00008 0.00736 -0.01909 -0.01173 1.17480 D82 -0.86489 0.00006 0.00639 -0.01898 -0.01258 -0.87746 D83 1.17854 0.00010 0.00538 -0.01503 -0.00965 1.16889 D84 -2.98474 -0.00001 0.00730 -0.01811 -0.01080 -2.99554 D85 -0.83453 -0.00186 -0.01576 0.00135 -0.01440 -0.84893 D86 -3.00782 -0.00058 -0.01330 0.00074 -0.01256 -3.02038 D87 1.20930 -0.00066 -0.01413 0.00329 -0.01081 1.19849 D88 1.17624 -0.00056 -0.00858 0.00269 -0.00590 1.17034 D89 -0.99704 0.00071 -0.00612 0.00209 -0.00406 -1.00110 D90 -3.06311 0.00064 -0.00695 0.00464 -0.00231 -3.06542 D91 -2.97886 -0.00136 -0.01142 0.00144 -0.00998 -2.98884 D92 1.13104 -0.00008 -0.00897 0.00084 -0.00814 1.12290 D93 -0.93503 -0.00016 -0.00979 0.00339 -0.00639 -0.94142 D94 1.85209 -0.00113 -0.01087 0.00116 -0.00968 1.84241 D95 -0.17478 -0.00003 -0.00732 -0.00086 -0.00818 -0.18296 D96 -2.29993 -0.00019 -0.00751 0.00025 -0.00727 -2.30720 D97 -2.28841 -0.00075 -0.01145 0.00305 -0.00837 -2.29678 D98 1.96790 0.00035 -0.00790 0.00103 -0.00687 1.96103 D99 -0.15724 0.00019 -0.00809 0.00214 -0.00597 -0.16321 D100 -0.22041 -0.00086 -0.01001 -0.00071 -0.01070 -0.23111 D101 -2.24728 0.00024 -0.00646 -0.00273 -0.00920 -2.25648 D102 1.91076 0.00008 -0.00666 -0.00162 -0.00830 1.90246 D103 -2.67217 0.00029 -0.00468 0.02238 0.01769 -2.65447 D104 -0.59519 -0.00008 -0.00439 0.01938 0.01500 -0.58019 D105 1.44925 -0.00026 -0.00567 0.02043 0.01475 1.46400 D106 1.51880 0.00043 -0.00409 0.02275 0.01866 1.53746 D107 -2.68741 0.00006 -0.00379 0.01975 0.01597 -2.67144 D108 -0.64297 -0.00012 -0.00508 0.02080 0.01572 -0.62725 D109 -0.61016 0.00041 -0.00503 0.02542 0.02038 -0.58977 D110 1.46682 0.00003 -0.00473 0.02242 0.01769 1.48451 D111 -2.77192 -0.00015 -0.00602 0.02347 0.01744 -2.75449 D112 3.02159 -0.00039 0.00354 -0.00148 0.00206 3.02365 D113 -1.20834 -0.00051 0.00283 -0.00397 -0.00113 -1.20947 D114 0.86124 -0.00062 0.00366 -0.00413 -0.00047 0.86077 D115 -1.07760 0.00070 0.00149 0.00172 0.00321 -1.07440 D116 0.97565 0.00057 0.00078 -0.00078 0.00002 0.97567 D117 3.04522 0.00047 0.00161 -0.00093 0.00068 3.04591 D118 0.98140 0.00022 0.00104 0.00074 0.00179 0.98319 D119 3.03465 0.00010 0.00034 -0.00175 -0.00140 3.03326 D120 -1.17896 -0.00001 0.00117 -0.00191 -0.00073 -1.17969 D121 0.52685 0.00010 0.00705 -0.02350 -0.01646 0.51039 D122 -1.52421 -0.00016 0.00380 -0.01864 -0.01482 -1.53903 D123 2.70882 -0.00020 0.00656 -0.02448 -0.01790 2.69092 D124 2.50808 0.00024 0.01033 -0.01666 -0.00634 2.50174 D125 0.45702 -0.00002 0.00709 -0.01180 -0.00469 0.45233 D126 -1.59314 -0.00005 0.00985 -0.01764 -0.00778 -1.60091 D127 -1.65146 0.00036 0.00953 -0.02155 -0.01204 -1.66350 D128 2.58067 0.00010 0.00629 -0.01669 -0.01039 2.57027 D129 0.53051 0.00007 0.00905 -0.02253 -0.01348 0.51703 D130 -2.98829 -0.00000 0.00349 0.00002 0.00351 -2.98478 D131 1.20389 -0.00024 0.00196 -0.00142 0.00055 1.20443 D132 -0.89665 0.00000 0.00313 0.00068 0.00381 -0.89284 D133 1.19685 -0.00020 0.00349 0.00075 0.00424 1.20110 D134 -0.89416 -0.00043 0.00196 -0.00068 0.00128 -0.89287 D135 -2.99469 -0.00019 0.00313 0.00142 0.00455 -2.99014 D136 -0.87693 -0.00001 0.00295 -0.00041 0.00254 -0.87438 D137 -2.96793 -0.00024 0.00143 -0.00185 -0.00042 -2.96835 D138 1.21471 -0.00001 0.00260 0.00026 0.00285 1.21756 D139 -1.21256 -0.00019 -0.00358 0.00081 -0.00277 -1.21533 D140 2.80356 0.00025 -0.00212 0.00279 0.00066 2.80422 D141 0.78026 0.00015 -0.00221 0.00006 -0.00216 0.77810 D142 0.81930 -0.00010 -0.00132 0.00169 0.00039 0.81968 D143 -1.44778 0.00034 0.00015 0.00367 0.00382 -1.44395 D144 2.81211 0.00023 0.00005 0.00094 0.00100 2.81311 D145 2.93026 -0.00039 -0.00248 -0.00125 -0.00371 2.92655 D146 0.66319 0.00005 -0.00102 0.00074 -0.00028 0.66292 D147 -1.36010 -0.00006 -0.00111 -0.00200 -0.00310 -1.36321 D148 0.27425 -0.00009 0.00568 -0.01359 -0.00794 0.26631 D149 -2.93531 -0.00050 0.00347 -0.01998 -0.01653 -2.95184 D150 2.54758 0.00012 0.00474 -0.01409 -0.00933 2.53824 D151 -0.66198 -0.00030 0.00253 -0.02048 -0.01792 -0.67991 D152 -1.68388 0.00025 0.00456 -0.01142 -0.00686 -1.69074 D153 1.38975 -0.00017 0.00235 -0.01781 -0.01546 1.37429 D154 3.13595 0.00000 0.00038 0.00081 0.00119 3.13713 D155 -0.01041 -0.00005 -0.00066 -0.00087 -0.00153 -0.01194 D156 -0.00904 0.00008 0.00085 0.00248 0.00333 -0.00571 D157 3.12779 0.00003 -0.00020 0.00080 0.00061 3.12840 D158 -0.01774 -0.00008 -0.00077 -0.00133 -0.00210 -0.01984 D159 3.12876 -0.00003 0.00031 0.00040 0.00071 3.12947 D160 3.13272 -0.00005 -0.00029 -0.00096 -0.00124 3.13148 D161 -0.00396 0.00000 0.00079 0.00078 0.00157 -0.00238 Item Value Threshold Converged? Maximum Force 0.005338 0.002500 NO RMS Force 0.000804 0.001667 YES Maximum Displacement 0.280891 0.010000 NO RMS Displacement 0.057193 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.221527 2.157117 1.389239 2 15 0 -2.345132 2.417823 -0.608967 3 8 0 -1.575350 1.643244 0.627735 4 8 0 0.770576 0.966271 0.995659 5 8 0 -3.774194 1.673465 -0.550900 6 8 0 0.322486 3.363349 0.475767 7 8 0 -1.641536 1.929370 -1.945382 8 8 0 -2.632139 -0.563577 -2.031622 9 8 0 3.983333 -3.307876 1.722658 10 8 0 3.201447 -1.613574 3.596070 11 8 0 -3.959227 -2.328864 0.924754 12 8 0 -4.660065 -2.286748 -2.584945 13 8 0 -6.970828 -0.146677 1.103045 14 8 0 3.036426 -0.646752 0.168040 15 8 0 -5.332214 0.171517 -0.968628 16 8 0 -0.419368 2.418327 2.826626 17 8 0 -2.425092 3.874239 -0.423085 18 8 0 -7.179191 -2.358559 0.791439 19 8 0 5.796936 0.500343 0.907870 20 8 0 7.876050 0.840132 -3.146774 21 7 0 5.173908 -0.997785 -0.734422 22 7 0 6.813253 0.616859 -1.134366 23 6 0 1.959904 0.759558 1.795130 24 6 0 -4.104709 0.329927 -0.258762 25 6 0 4.107751 -1.576550 0.085015 26 6 0 2.513448 -0.614495 1.496810 27 6 0 -3.070370 -0.727164 -0.686068 28 6 0 4.480799 -1.993612 1.526497 29 6 0 3.691136 -0.996607 2.407074 30 6 0 -3.672521 -2.131113 -0.449743 31 6 0 -5.008126 -2.275991 -1.192502 32 6 0 -5.959617 -1.110912 -0.880534 33 6 0 -6.742640 -1.292870 0.438347 34 6 0 5.916027 0.081032 -0.234038 35 6 0 7.041389 0.252544 -2.481273 36 6 0 5.311908 -1.398929 -2.052298 37 6 0 6.189830 -0.845395 -2.913865 38 1 0 -0.218791 4.169200 0.572977 39 1 0 -1.880479 0.992094 -2.170677 40 1 0 -3.348212 -0.879890 -2.620380 41 1 0 3.750641 -3.358089 2.668859 42 1 0 3.760614 -1.342001 4.338300 43 1 0 -3.124777 -2.356727 1.418960 44 1 0 -5.462742 -2.421721 -3.112761 45 1 0 -6.581268 0.586499 0.585671 46 1 0 7.365619 1.390374 -0.780612 47 1 0 1.701818 0.829553 2.856482 48 1 0 2.701034 1.523387 1.538013 49 1 0 -4.277332 0.241689 0.820735 50 1 0 3.787901 -2.481683 -0.440629 51 1 0 1.718655 -1.365631 1.613468 52 1 0 -2.180788 -0.611684 -0.060465 53 1 0 5.560796 -1.948622 1.702592 54 1 0 4.308262 -0.123255 2.625582 55 1 0 -2.977037 -2.883469 -0.844596 56 1 0 -5.492581 -3.210118 -0.892254 57 1 0 -6.725284 -1.080341 -1.667195 58 1 0 4.656883 -2.211829 -2.345635 59 1 0 6.277190 -1.192937 -3.934343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1482368 0.0397923 0.0385716 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5000.5033648933 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21223096 A.U. after 12 cycles Convg = 0.5990D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001783687 RMS 0.000383098 Step number 25 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.78D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00245 0.00342 0.00409 0.00534 0.00688 Eigenvalues --- 0.00948 0.00982 0.01073 0.01135 0.01327 Eigenvalues --- 0.01349 0.01372 0.01444 0.01578 0.02040 Eigenvalues --- 0.02413 0.02521 0.02592 0.02642 0.02667 Eigenvalues --- 0.02735 0.02793 0.02819 0.02904 0.03025 Eigenvalues --- 0.03277 0.03367 0.03426 0.03648 0.03733 Eigenvalues --- 0.04152 0.04235 0.04343 0.04803 0.04887 Eigenvalues --- 0.04976 0.05085 0.05192 0.05258 0.05320 Eigenvalues --- 0.05403 0.05406 0.05508 0.05577 0.05706 Eigenvalues --- 0.05792 0.05810 0.05899 0.06155 0.06287 Eigenvalues --- 0.06519 0.06699 0.07053 0.07090 0.07242 Eigenvalues --- 0.07541 0.07840 0.08195 0.08590 0.08668 Eigenvalues --- 0.10421 0.10802 0.11272 0.11581 0.12591 Eigenvalues --- 0.13566 0.13791 0.14061 0.14205 0.14719 Eigenvalues --- 0.15299 0.15480 0.15696 0.15880 0.15942 Eigenvalues --- 0.15998 0.16003 0.16008 0.16043 0.16057 Eigenvalues --- 0.16156 0.16303 0.16393 0.16525 0.16865 Eigenvalues --- 0.17428 0.17757 0.18055 0.18491 0.19834 Eigenvalues --- 0.20347 0.20658 0.21374 0.21500 0.21920 Eigenvalues --- 0.22092 0.22409 0.23069 0.23614 0.24019 Eigenvalues --- 0.24378 0.24571 0.24665 0.24914 0.25014 Eigenvalues --- 0.25345 0.25521 0.25656 0.26279 0.26675 Eigenvalues --- 0.26953 0.27484 0.27656 0.27928 0.28087 Eigenvalues --- 0.30439 0.33632 0.33811 0.33945 0.34059 Eigenvalues --- 0.34283 0.34310 0.34419 0.34435 0.34447 Eigenvalues --- 0.34542 0.34734 0.36541 0.37320 0.37477 Eigenvalues --- 0.38159 0.38625 0.39057 0.41170 0.41343 Eigenvalues --- 0.41605 0.41873 0.42421 0.45449 0.48497 Eigenvalues --- 0.48701 0.49678 0.51178 0.51256 0.51304 Eigenvalues --- 0.51421 0.51469 0.51686 0.53305 0.54970 Eigenvalues --- 0.55959 0.57253 0.61028 0.61950 0.63076 Eigenvalues --- 0.67089 0.73565 0.77108 0.78907 0.82270 Eigenvalues --- 0.91787 0.92668 0.93087 0.94283 0.94772 Eigenvalues --- 0.96113 0.96877 0.97942 1.00567 1.02376 Eigenvalues --- 1.101481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.455 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.63611 -0.19743 -0.62567 0.29372 -0.10725 DIIS coeff's: -0.18064 0.18115 Cosine: 0.911 > 0.500 Length: 0.929 GDIIS step was calculated using 7 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.12087230 RMS(Int)= 0.00239869 Iteration 2 RMS(Cart)= 0.00606074 RMS(Int)= 0.00008845 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00008836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008836 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09176 0.00104 -0.00024 0.00508 0.00484 3.09660 R2 3.02196 0.00006 -0.00299 -0.00002 -0.00301 3.01895 R3 3.03851 -0.00112 -0.00210 -0.00156 -0.00365 3.03486 R4 2.78595 0.00003 0.00024 0.00049 0.00073 2.78669 R5 3.11775 -0.00097 -0.00466 -0.00284 -0.00750 3.11024 R6 3.04689 0.00007 -0.00261 -0.00180 -0.00441 3.04248 R7 2.99963 -0.00178 -0.00033 -0.00035 -0.00068 2.99896 R8 2.77866 0.00079 0.00112 0.00227 0.00339 2.78206 R9 2.73612 -0.00000 -0.00091 0.00087 -0.00004 2.73607 R10 2.67226 0.00007 -0.00320 -0.00026 -0.00346 2.66881 R11 1.84365 0.00051 0.00106 0.00268 0.00374 1.84739 R12 1.87677 0.00093 0.00532 0.00386 0.00918 1.88595 R13 2.69200 -0.00030 0.00185 0.00142 0.00327 2.69526 R14 1.85102 -0.00004 -0.00051 -0.00043 -0.00094 1.85007 R15 2.68131 -0.00178 0.00011 -0.00335 -0.00325 2.67806 R16 1.84378 -0.00020 0.00073 0.00026 0.00099 1.84477 R17 2.69520 0.00039 0.00033 0.00233 0.00267 2.69787 R18 1.82955 0.00046 -0.00078 0.00075 -0.00004 1.82951 R19 2.67951 0.00009 -0.00029 -0.00012 -0.00041 2.67911 R20 1.83345 -0.00004 0.00009 -0.00010 -0.00001 1.83344 R21 2.71237 -0.00038 -0.00181 -0.00200 -0.00381 2.70856 R22 1.83323 0.00004 -0.00006 -0.00018 -0.00024 1.83298 R23 2.54072 0.00040 -0.00051 0.00155 0.00104 2.54176 R24 1.84863 -0.00002 0.00065 0.00150 0.00215 1.85078 R25 2.68524 -0.00061 -0.00164 -0.00379 -0.00547 2.67978 R26 2.69918 0.00028 -0.00002 -0.00019 -0.00036 2.69883 R27 2.69627 0.00047 -0.00295 -0.00025 -0.00320 2.69307 R28 2.70305 0.00024 0.00179 0.00194 0.00374 2.70679 R29 2.27627 -0.00042 0.00027 -0.00086 -0.00059 2.27568 R30 2.30977 0.00008 -0.00053 0.00027 -0.00026 2.30951 R31 2.30268 -0.00006 -0.00003 -0.00025 -0.00028 2.30240 R32 2.76646 0.00037 0.00112 0.00314 0.00426 2.77071 R33 2.64897 -0.00005 0.00198 0.00026 0.00223 2.65120 R34 2.61627 -0.00033 0.00023 -0.00105 -0.00082 2.61545 R35 2.60667 -0.00010 0.00060 0.00033 0.00092 2.60759 R36 2.67176 0.00006 -0.00016 0.00126 0.00110 2.67286 R37 1.91654 0.00006 0.00050 0.00085 0.00135 1.91789 R38 2.85557 0.00028 -0.00007 0.00174 0.00168 2.85724 R39 2.06834 0.00001 0.00027 -0.00007 0.00019 2.06854 R40 2.06907 -0.00002 0.00035 -0.00009 0.00026 2.06933 R41 2.90913 -0.00050 0.00126 0.00017 0.00141 2.91054 R42 2.07259 -0.00013 0.00086 -0.00125 -0.00038 2.07220 R43 2.92204 -0.00076 0.00188 -0.00174 0.00028 2.92232 R44 2.06825 0.00030 -0.00084 0.00086 0.00002 2.06827 R45 2.90400 -0.00016 0.00060 0.00134 0.00186 2.90586 R46 2.07828 -0.00008 0.00033 0.00038 0.00071 2.07899 R47 2.92114 -0.00043 -0.00016 -0.00158 -0.00175 2.91939 R48 2.06670 0.00005 0.00139 -0.00038 0.00101 2.06771 R49 2.92328 -0.00038 -0.00047 0.00705 0.00669 2.92997 R50 2.06960 0.00052 -0.00100 0.00041 -0.00059 2.06901 R51 2.06260 -0.00013 -0.00049 -0.00129 -0.00177 2.06083 R52 2.90091 -0.00033 0.00299 -0.00136 0.00163 2.90254 R53 2.07496 -0.00004 -0.00003 -0.00025 -0.00028 2.07467 R54 2.90309 0.00020 0.00078 0.00338 0.00418 2.90727 R55 2.06788 0.00014 -0.00021 0.00071 0.00051 2.06839 R56 2.91881 0.00003 0.00005 0.00114 0.00119 2.91999 R57 2.07527 -0.00006 -0.00007 -0.00085 -0.00092 2.07435 R58 2.75003 0.00003 0.00120 0.00130 0.00250 2.75253 R59 2.54899 0.00001 -0.00013 0.00025 0.00012 2.54911 R60 2.04921 0.00003 0.00073 0.00109 0.00182 2.05103 R61 2.04387 0.00001 0.00050 0.00074 0.00124 2.04511 A1 1.73647 -0.00030 0.00223 -0.00238 -0.00015 1.73632 A2 1.82468 -0.00043 0.00129 -0.00158 -0.00029 1.82439 A3 1.98057 0.00010 -0.00320 -0.00165 -0.00485 1.97572 A4 1.78127 0.00027 -0.00345 -0.00161 -0.00505 1.77622 A5 2.04335 0.00016 -0.00051 0.00230 0.00181 2.04515 A6 2.05600 0.00010 0.00358 0.00374 0.00733 2.06332 A7 1.74142 -0.00040 -0.00403 0.00554 0.00152 1.74294 A8 1.85439 -0.00010 -0.00018 -0.00352 -0.00372 1.85068 A9 1.97755 -0.00000 -0.00024 -0.00005 -0.00029 1.97726 A10 1.85577 0.00055 0.00668 -0.00144 0.00526 1.86102 A11 1.98725 0.00017 -0.00194 0.00275 0.00084 1.98809 A12 2.02120 -0.00022 -0.00044 -0.00255 -0.00298 2.01822 A13 2.19878 -0.00079 -0.00599 -0.00253 -0.00852 2.19026 A14 2.07148 0.00046 -0.00335 0.00255 -0.00079 2.07069 A15 2.28263 -0.00141 -0.00204 -0.01000 -0.01205 2.27058 A16 1.95555 -0.00007 0.00537 0.00187 0.00724 1.96279 A17 1.95493 -0.00009 0.01219 0.00021 0.01240 1.96733 A18 1.88154 -0.00092 0.00448 -0.00010 0.00439 1.88593 A19 1.83937 -0.00057 -0.00234 0.00385 0.00151 1.84089 A20 1.89597 -0.00049 0.00179 -0.00038 0.00142 1.89739 A21 1.90062 0.00015 -0.00075 0.00256 0.00180 1.90242 A22 1.90522 -0.00020 0.00138 -0.00044 0.00095 1.90617 A23 1.88586 -0.00001 0.00012 0.00086 0.00098 1.88684 A24 1.92323 0.00011 0.00260 0.00774 0.00933 1.93256 A25 2.03337 0.00006 -0.00462 0.00236 -0.00219 2.03118 A26 2.08290 -0.00013 -0.00146 -0.00319 -0.00465 2.07825 A27 2.08388 0.00010 0.00197 0.00308 0.00506 2.08894 A28 2.10600 0.00003 -0.00008 0.00084 0.00074 2.10674 A29 2.24806 -0.00004 0.00020 0.00047 0.00065 2.24872 A30 2.00740 0.00004 -0.00021 -0.00014 -0.00034 2.00706 A31 2.02744 -0.00000 -0.00005 -0.00035 -0.00039 2.02705 A32 1.89834 -0.00015 0.00002 -0.00235 -0.00232 1.89601 A33 1.90987 -0.00002 0.00121 0.00022 0.00143 1.91130 A34 1.90366 0.00009 -0.00141 0.00017 -0.00123 1.90242 A35 1.91342 0.00006 -0.00154 0.00137 -0.00017 1.91325 A36 1.91775 0.00001 0.00103 -0.00054 0.00049 1.91824 A37 1.92060 0.00001 0.00068 0.00108 0.00176 1.92236 A38 1.77602 0.00025 0.00467 0.00128 0.00597 1.78199 A39 2.02419 0.00003 -0.00125 0.00152 0.00025 2.02445 A40 1.89290 -0.00002 -0.00145 0.00064 -0.00083 1.89207 A41 1.94304 -0.00006 -0.00058 -0.00287 -0.00341 1.93963 A42 1.92341 0.00025 -0.00092 0.00211 0.00117 1.92458 A43 1.90044 -0.00038 -0.00032 -0.00226 -0.00260 1.89784 A44 1.89979 0.00040 -0.00001 0.00220 0.00230 1.90209 A45 1.87959 -0.00032 0.00152 0.00416 0.00535 1.88495 A46 1.92716 0.00001 0.00017 -0.00127 -0.00101 1.92616 A47 2.04063 -0.00012 -0.00304 -0.00209 -0.00495 2.03568 A48 1.84518 -0.00011 0.00028 -0.00322 -0.00301 1.84217 A49 1.87043 0.00014 0.00116 -0.00005 0.00110 1.87153 A50 1.91592 0.00014 -0.00159 -0.00242 -0.00379 1.91213 A51 1.83882 0.00012 0.00333 0.00859 0.01138 1.85021 A52 1.92608 -0.00016 -0.00123 0.00090 -0.00024 1.92584 A53 1.97131 -0.00016 -0.00162 -0.00445 -0.00579 1.96552 A54 1.91280 0.00020 -0.00108 0.00032 -0.00089 1.91190 A55 1.89777 -0.00016 0.00235 -0.00265 -0.00027 1.89750 A56 1.97145 0.00015 0.00059 -0.00060 -0.00002 1.97143 A57 1.94823 -0.00036 -0.00309 0.00223 -0.00085 1.94738 A58 1.85247 0.00012 -0.00002 -0.00049 -0.00050 1.85197 A59 1.89599 0.00011 0.00151 -0.00355 -0.00204 1.89395 A60 1.89150 -0.00020 0.00128 0.00191 0.00318 1.89468 A61 1.90213 0.00017 -0.00027 0.00068 0.00046 1.90258 A62 1.86934 -0.00137 0.01094 -0.00246 0.00854 1.87788 A63 1.91698 -0.00004 -0.00359 0.01263 0.00902 1.92600 A64 1.94074 0.00086 -0.00022 -0.00433 -0.00457 1.93617 A65 1.80665 0.00077 -0.00134 0.00089 -0.00055 1.80610 A66 1.95705 0.00024 -0.00758 -0.00445 -0.01188 1.94517 A67 1.96642 -0.00054 0.00190 -0.00164 0.00032 1.96674 A68 1.91585 0.00029 -0.00227 -0.00698 -0.00899 1.90686 A69 1.95090 0.00024 -0.00204 0.00617 0.00425 1.95515 A70 1.95343 -0.00035 -0.00043 -0.00307 -0.00355 1.94988 A71 1.78675 -0.00053 0.00167 0.00514 0.00642 1.79317 A72 1.93149 0.00040 0.00106 0.00206 0.00318 1.93467 A73 1.91882 -0.00004 0.00200 -0.00262 -0.00049 1.91833 A74 1.93224 0.00013 -0.00015 0.00198 0.00182 1.93406 A75 1.85453 -0.00002 -0.00248 -0.00180 -0.00427 1.85026 A76 1.96178 0.00006 0.00038 0.00169 0.00207 1.96385 A77 1.92907 0.00006 -0.00038 -0.00038 -0.00075 1.92832 A78 1.89716 -0.00018 0.00173 0.00026 0.00198 1.89914 A79 1.88854 -0.00004 0.00082 -0.00190 -0.00108 1.88746 A80 1.83291 -0.00014 0.00357 -0.00075 0.00281 1.83572 A81 1.93144 0.00000 0.00007 0.00262 0.00267 1.93411 A82 1.94673 0.00009 0.00015 0.00057 0.00074 1.94747 A83 1.94877 0.00013 0.00033 -0.00148 -0.00114 1.94764 A84 1.91027 -0.00005 -0.00216 -0.00119 -0.00337 1.90690 A85 1.89387 -0.00003 -0.00183 0.00017 -0.00168 1.89219 A86 1.97770 -0.00036 -0.00121 0.00136 0.00018 1.97788 A87 1.96121 0.00028 -0.00014 0.00162 0.00146 1.96267 A88 1.80980 0.00013 -0.00003 -0.00043 -0.00045 1.80935 A89 1.98018 0.00014 -0.00077 0.00082 0.00003 1.98021 A90 1.88333 0.00006 -0.00012 -0.00072 -0.00085 1.88248 A91 1.83536 -0.00026 0.00267 -0.00332 -0.00063 1.83472 A92 2.15053 -0.00015 0.00070 0.00100 0.00172 2.15225 A93 1.99080 0.00057 0.00004 0.00222 0.00227 1.99307 A94 2.13916 -0.00042 -0.00110 -0.00283 -0.00390 2.13526 A95 2.14830 0.00004 -0.00051 -0.00118 -0.00169 2.14661 A96 2.14111 -0.00009 0.00082 0.00148 0.00230 2.14341 A97 1.99360 0.00005 -0.00022 -0.00033 -0.00056 1.99304 A98 2.10200 0.00003 0.00003 0.00011 0.00013 2.10213 A99 2.21716 0.00004 -0.00019 0.00080 0.00061 2.21777 A100 1.96403 -0.00007 0.00016 -0.00090 -0.00074 1.96329 A101 2.15794 0.00002 0.00031 0.00002 0.00033 2.15827 A102 1.99818 -0.00007 -0.00000 -0.00099 -0.00098 1.99720 A103 2.12703 0.00005 -0.00032 0.00096 0.00065 2.12768 A104 2.09508 0.00001 -0.00009 0.00032 0.00022 2.09530 A105 2.06649 -0.00003 -0.00078 -0.00073 -0.00151 2.06498 A106 2.12159 0.00002 0.00085 0.00040 0.00125 2.12283 D1 -2.03552 -0.00047 0.00110 -0.01211 -0.01102 -2.04653 D2 -0.19939 -0.00038 -0.00155 -0.01494 -0.01649 -0.21589 D3 2.06334 -0.00052 0.00186 -0.01249 -0.01063 2.05272 D4 -2.79130 -0.00066 -0.01957 -0.03114 -0.05072 -2.84202 D5 1.62046 -0.00019 -0.02072 -0.02844 -0.04916 1.57130 D6 -0.65111 -0.00066 -0.02222 -0.03367 -0.05589 -0.70700 D7 1.29125 -0.00135 -0.03327 -0.07252 -0.10579 1.18546 D8 3.09377 -0.00170 -0.03162 -0.07602 -0.10763 2.98614 D9 -0.92569 -0.00118 -0.03266 -0.07165 -0.10433 -1.03002 D10 -2.84178 0.00099 0.01474 0.04958 0.06433 -2.77745 D11 1.51586 0.00058 0.00907 0.05009 0.05917 1.57503 D12 -0.72276 0.00095 0.00995 0.05619 0.06612 -0.65664 D13 -0.63032 0.00015 -0.00995 -0.00104 -0.01101 -0.64133 D14 1.29414 0.00005 -0.00976 -0.00320 -0.01292 1.28123 D15 -2.74236 0.00032 -0.00627 -0.00570 -0.01199 -2.75435 D16 1.26774 0.00037 0.03394 0.03895 0.07288 1.34062 D17 -0.57612 0.00064 0.03590 0.03471 0.07062 -0.50549 D18 -2.80280 0.00012 0.03319 0.03414 0.06732 -2.73548 D19 2.86284 -0.00006 0.00063 0.00189 0.00252 2.86536 D20 0.77296 -0.00004 0.00177 0.00151 0.00328 0.77623 D21 -1.32889 -0.00009 0.00106 -0.00005 0.00101 -1.32788 D22 -2.67712 -0.00014 -0.01136 -0.00254 -0.01390 -2.69101 D23 -0.56569 -0.00002 -0.00944 -0.00438 -0.01382 -0.57951 D24 1.57818 -0.00053 -0.01197 -0.00577 -0.01773 1.56045 D25 -1.31496 -0.00023 0.01795 -0.00353 0.01442 -1.30054 D26 0.82765 -0.00024 0.01803 -0.00695 0.01108 0.83873 D27 2.89797 -0.00015 0.01607 -0.00521 0.01086 2.90883 D28 -2.58487 0.00105 0.00515 0.05613 0.06146 -2.52342 D29 -0.63409 0.00123 0.00786 0.06192 0.06963 -0.56446 D30 1.55458 0.00113 0.00745 0.06593 0.07336 1.62794 D31 -2.50849 -0.00027 -0.00182 -0.03783 -0.03983 -2.54833 D32 1.80456 0.00007 -0.00146 -0.04343 -0.04470 1.75986 D33 -0.35662 0.00021 -0.00226 -0.04233 -0.04459 -0.40121 D34 -1.16960 0.00008 0.00025 0.01014 0.01039 -1.15920 D35 3.01834 -0.00005 0.00229 0.01059 0.01288 3.03122 D36 0.95576 -0.00002 0.00263 0.01308 0.01572 0.97147 D37 3.09224 -0.00007 0.00607 -0.00433 0.00171 3.09396 D38 -1.08549 0.00000 0.00861 -0.00515 0.00348 -1.08201 D39 1.02473 0.00003 0.00644 -0.00276 0.00368 1.02841 D40 -3.05837 0.00034 0.01420 0.00876 0.02295 -3.03541 D41 0.00610 0.00027 0.00987 0.01421 0.02409 0.03019 D42 -2.42017 0.00016 0.02476 0.03416 0.05902 -2.36116 D43 -0.19198 0.00007 0.02196 0.03584 0.05801 -0.13398 D44 1.84485 0.00006 0.02434 0.03749 0.06188 1.90673 D45 2.62041 -0.00014 -0.02203 -0.04832 -0.07042 2.54999 D46 0.49289 -0.00010 -0.02121 -0.04678 -0.06816 0.42473 D47 -1.55270 0.00010 -0.02522 -0.04891 -0.07412 -1.62682 D48 -3.13870 0.00011 0.01039 0.00064 0.01103 -3.12767 D49 0.97740 -0.00004 0.00931 -0.00048 0.00884 0.98624 D50 -1.13320 0.00031 0.01072 0.00285 0.01358 -1.11962 D51 -0.87906 0.00013 -0.01056 0.00896 -0.00161 -0.88067 D52 1.39414 0.00026 -0.01289 0.01282 -0.00007 1.39407 D53 -2.91619 0.00015 -0.00982 0.00942 -0.00041 -2.91660 D54 1.21985 -0.00031 -0.01345 -0.02328 -0.03686 1.18299 D55 -0.91370 -0.00013 -0.01327 -0.02911 -0.04228 -0.95598 D56 -2.99295 -0.00016 -0.01312 -0.02541 -0.03851 -3.03146 D57 -1.76828 -0.00032 -0.01683 -0.02868 -0.04563 -1.81390 D58 2.38137 -0.00014 -0.01665 -0.03451 -0.05105 2.33031 D59 0.30211 -0.00017 -0.01649 -0.03081 -0.04728 0.25483 D60 0.11186 -0.00003 -0.00135 0.00455 0.00325 0.11510 D61 -3.04923 0.00004 0.00345 0.00260 0.00608 -3.04315 D62 3.09799 -0.00002 0.00226 0.01022 0.01249 3.11048 D63 -0.06310 0.00005 0.00706 0.00827 0.01533 -0.04777 D64 3.04348 -0.00003 -0.00014 -0.00039 -0.00048 3.04300 D65 -0.10719 -0.00002 -0.00130 -0.00004 -0.00131 -0.10850 D66 0.05744 -0.00002 -0.00341 -0.00551 -0.00892 0.04852 D67 -3.09324 -0.00002 -0.00457 -0.00516 -0.00974 -3.10298 D68 -3.12063 0.00002 -0.00102 -0.00755 -0.00854 -3.12918 D69 0.04036 -0.00006 -0.00576 -0.00557 -0.01132 0.02904 D70 -0.00568 0.00001 -0.00393 -0.00817 -0.01208 -0.01775 D71 -3.12786 -0.00007 -0.00867 -0.00619 -0.01486 3.14046 D72 3.13400 0.00001 0.00074 0.00108 0.00182 3.13582 D73 -0.00644 0.00002 0.00040 -0.00037 0.00004 -0.00640 D74 0.01929 0.00002 0.00368 0.00170 0.00539 0.02468 D75 -3.12114 0.00003 0.00334 0.00025 0.00360 -3.11753 D76 1.20521 0.00004 -0.02267 0.01059 -0.01189 1.19332 D77 -3.03162 0.00019 -0.02057 0.01697 -0.00376 -3.03539 D78 -0.91286 0.00002 -0.01942 0.01081 -0.00863 -0.92149 D79 -2.99030 -0.00004 -0.02210 0.01026 -0.01166 -3.00196 D80 -0.94395 0.00011 -0.02000 0.01664 -0.00353 -0.94748 D81 1.17480 -0.00006 -0.01885 0.01048 -0.00839 1.16641 D82 -0.87746 0.00002 -0.02158 0.01212 -0.00927 -0.88674 D83 1.16889 0.00016 -0.01948 0.01850 -0.00115 1.16774 D84 -2.99554 -0.00001 -0.01833 0.01234 -0.00601 -3.00155 D85 -0.84893 -0.00053 -0.01016 -0.00998 -0.02012 -0.86906 D86 -3.02038 -0.00026 -0.00771 -0.00979 -0.01750 -3.03788 D87 1.19849 -0.00042 -0.00902 -0.00970 -0.01869 1.17980 D88 1.17034 -0.00023 -0.00528 -0.00940 -0.01469 1.15565 D89 -1.00110 0.00004 -0.00283 -0.00921 -0.01206 -1.01317 D90 -3.06542 -0.00012 -0.00413 -0.00912 -0.01325 -3.07868 D91 -2.98884 -0.00022 -0.00701 -0.01012 -0.01714 -3.00598 D92 1.12290 0.00005 -0.00456 -0.00994 -0.01451 1.10839 D93 -0.94142 -0.00011 -0.00587 -0.00985 -0.01570 -0.95712 D94 1.84241 -0.00025 -0.01360 0.00400 -0.00959 1.83282 D95 -0.18296 0.00001 -0.01356 -0.00961 -0.02315 -0.20611 D96 -2.30720 0.00005 -0.01108 -0.00581 -0.01693 -2.32412 D97 -2.29678 -0.00006 -0.01456 0.00881 -0.00573 -2.30251 D98 1.96103 0.00020 -0.01452 -0.00480 -0.01928 1.94175 D99 -0.16321 0.00024 -0.01204 -0.00100 -0.01306 -0.17627 D100 -0.23111 -0.00017 -0.01524 0.00333 -0.01185 -0.24296 D101 -2.25648 0.00009 -0.01520 -0.01028 -0.02540 -2.28188 D102 1.90246 0.00013 -0.01272 -0.00649 -0.01918 1.88328 D103 -2.65447 0.00026 0.01371 0.03237 0.04613 -2.60835 D104 -0.58019 0.00038 0.01124 0.03909 0.05037 -0.52982 D105 1.46400 0.00023 0.01496 0.03973 0.05469 1.51869 D106 1.53746 0.00010 0.01441 0.03227 0.04669 1.58415 D107 -2.67144 0.00022 0.01193 0.03899 0.05093 -2.62051 D108 -0.62725 0.00007 0.01566 0.03963 0.05525 -0.57200 D109 -0.58977 0.00007 0.01520 0.03669 0.05183 -0.53795 D110 1.48451 0.00019 0.01272 0.04340 0.05607 1.54058 D111 -2.75449 0.00003 0.01645 0.04404 0.06039 -2.69410 D112 3.02365 0.00004 -0.00208 0.01551 0.01343 3.03708 D113 -1.20947 0.00013 -0.00547 0.01428 0.00881 -1.20066 D114 0.86077 0.00001 -0.00363 0.01189 0.00825 0.86902 D115 -1.07440 0.00007 -0.00237 0.01372 0.01135 -1.06305 D116 0.97567 0.00016 -0.00576 0.01249 0.00673 0.98240 D117 3.04591 0.00004 -0.00393 0.01010 0.00618 3.05208 D118 0.98319 -0.00000 -0.00013 0.01438 0.01426 0.99745 D119 3.03326 0.00009 -0.00352 0.01315 0.00964 3.04290 D120 -1.17969 -0.00004 -0.00169 0.01076 0.00909 -1.17061 D121 0.51039 0.00120 -0.01204 -0.02312 -0.03516 0.47522 D122 -1.53903 0.00105 -0.00954 -0.02066 -0.03023 -1.56925 D123 2.69092 0.00088 -0.01254 -0.02458 -0.03706 2.65386 D124 2.50174 0.00000 -0.00152 -0.02013 -0.02176 2.47998 D125 0.45233 -0.00014 0.00097 -0.01767 -0.01682 0.43550 D126 -1.60091 -0.00031 -0.00202 -0.02159 -0.02365 -1.62456 D127 -1.66350 0.00049 -0.01038 -0.02582 -0.03627 -1.69977 D128 2.57027 0.00035 -0.00788 -0.02336 -0.03134 2.53893 D129 0.51703 0.00018 -0.01088 -0.02729 -0.03817 0.47886 D130 -2.98478 -0.00004 0.00519 -0.00030 0.00490 -2.97988 D131 1.20443 -0.00003 0.00275 -0.00219 0.00057 1.20500 D132 -0.89284 -0.00004 0.00628 -0.00066 0.00561 -0.88722 D133 1.20110 -0.00021 0.00708 -0.00139 0.00570 1.20679 D134 -0.89287 -0.00020 0.00465 -0.00328 0.00137 -0.89151 D135 -2.99014 -0.00021 0.00817 -0.00175 0.00641 -2.98373 D136 -0.87438 -0.00000 0.00470 -0.00032 0.00438 -0.87000 D137 -2.96835 0.00001 0.00227 -0.00221 0.00006 -2.96830 D138 1.21756 0.00000 0.00579 -0.00068 0.00510 1.22266 D139 -1.21533 0.00012 -0.00071 -0.00815 -0.00886 -1.22419 D140 2.80422 -0.00008 0.00132 -0.01246 -0.01114 2.79308 D141 0.77810 0.00012 -0.00145 -0.00838 -0.00983 0.76827 D142 0.81968 0.00003 0.00395 -0.00834 -0.00438 0.81530 D143 -1.44395 -0.00017 0.00599 -0.01265 -0.00666 -1.45062 D144 2.81311 0.00003 0.00322 -0.00857 -0.00535 2.80776 D145 2.92655 0.00003 0.00025 -0.01064 -0.01037 2.91618 D146 0.66292 -0.00017 0.00229 -0.01495 -0.01266 0.65026 D147 -1.36321 0.00003 -0.00048 -0.01087 -0.01135 -1.37455 D148 0.26631 0.00018 -0.00338 -0.01373 -0.01712 0.24919 D149 -2.95184 0.00012 -0.00757 -0.00813 -0.01573 -2.96757 D150 2.53824 0.00005 -0.00593 -0.00959 -0.01550 2.52275 D151 -0.67991 -0.00000 -0.01012 -0.00399 -0.01410 -0.69401 D152 -1.69074 0.00004 -0.00480 -0.01213 -0.01692 -1.70765 D153 1.37429 -0.00002 -0.00899 -0.00653 -0.01552 1.35877 D154 3.13713 0.00003 0.00348 0.00224 0.00571 -3.14034 D155 -0.01194 0.00002 -0.00057 0.00090 0.00035 -0.01159 D156 -0.00571 0.00002 0.00384 0.00380 0.00764 0.00193 D157 3.12840 0.00001 -0.00020 0.00247 0.00228 3.13067 D158 -0.01984 -0.00002 -0.00250 -0.00104 -0.00353 -0.02337 D159 3.12947 -0.00001 0.00168 0.00034 0.00203 3.13150 D160 3.13148 -0.00002 -0.00125 -0.00140 -0.00264 3.12885 D161 -0.00238 -0.00001 0.00293 -0.00002 0.00292 0.00054 Item Value Threshold Converged? Maximum Force 0.001784 0.002500 YES RMS Force 0.000383 0.001667 YES Maximum Displacement 0.592169 0.010000 NO RMS Displacement 0.120618 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.177339 1.748987 -1.736988 2 15 0 2.256460 2.426829 0.197854 3 8 0 1.522387 1.407439 -0.865568 4 8 0 -0.809980 0.643237 -1.141410 5 8 0 3.724314 1.766975 0.243979 6 8 0 -0.400189 3.093918 -1.076091 7 8 0 1.587153 2.144660 1.608851 8 8 0 2.760603 -0.209496 2.173195 9 8 0 -4.184413 -3.629142 -1.067470 10 8 0 -3.293182 -2.346849 -3.212386 11 8 0 4.057225 -2.413162 -0.490463 12 8 0 4.878536 -1.738047 2.924469 13 8 0 6.940241 -0.183315 -1.184841 14 8 0 -3.049501 -0.796598 -0.019194 15 8 0 5.367136 0.435424 0.874351 16 8 0 0.408590 1.731275 -3.193287 17 8 0 2.247415 3.831804 -0.241851 18 8 0 7.294457 -2.283363 -0.475667 19 8 0 -5.661931 0.429261 -0.976228 20 8 0 -7.766934 1.623948 2.902071 21 7 0 -5.205795 -0.821355 0.909793 22 7 0 -6.693601 0.978461 0.988264 23 6 0 -2.013523 0.318525 -1.877866 24 6 0 4.113548 0.410213 0.196984 25 6 0 -4.181160 -1.615567 0.224896 26 6 0 -2.565987 -0.986014 -1.349596 27 6 0 3.147024 -0.592460 0.854762 28 6 0 -4.592847 -2.272868 -1.112975 29 6 0 -3.764210 -1.495277 -2.167810 30 6 0 3.804605 -1.990307 0.838941 31 6 0 5.171909 -1.949053 1.537466 32 6 0 6.054963 -0.815944 0.986881 33 6 0 6.805414 -1.195527 -0.309408 34 6 0 -5.838144 0.220613 0.215007 35 6 0 -6.981999 0.860398 2.367925 36 6 0 -5.411509 -0.992344 2.267732 37 6 0 -6.251814 -0.230944 2.998333 38 1 0 0.181147 3.864805 -1.229311 39 1 0 1.922349 1.306108 2.033688 40 1 0 3.517177 -0.376452 2.771691 41 1 0 -3.912137 -3.849881 -1.978582 42 1 0 -3.865089 -2.235478 -3.985565 43 1 0 3.210859 -2.551084 -0.944288 44 1 0 5.706026 -1.745265 3.430489 45 1 0 6.541622 0.618102 -0.787300 46 1 0 -7.157003 1.736605 0.497854 47 1 0 -1.774362 0.212838 -2.940801 48 1 0 -2.746465 1.119299 -1.734065 49 1 0 4.254631 0.126619 -0.852835 50 1 0 -3.924454 -2.423243 0.917465 51 1 0 -1.777048 -1.752631 -1.364275 52 1 0 2.225467 -0.625415 0.265787 53 1 0 -5.671734 -2.194685 -1.282191 54 1 0 -4.349141 -0.662207 -2.559135 55 1 0 3.161276 -2.690436 1.387818 56 1 0 5.688891 -2.900108 1.375455 57 1 0 6.842135 -0.613821 1.724753 58 1 0 -4.843801 -1.805426 2.708878 59 1 0 -6.394613 -0.399618 4.057752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1511335 0.0394232 0.0383863 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5000.4107479228 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21312299 A.U. after 16 cycles Convg = 0.5734D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002717653 RMS 0.000589822 Step number 26 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 4.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00251 0.00416 0.00475 0.00681 Eigenvalues --- 0.00937 0.00983 0.01006 0.01118 0.01325 Eigenvalues --- 0.01353 0.01375 0.01447 0.01510 0.02036 Eigenvalues --- 0.02381 0.02494 0.02592 0.02638 0.02668 Eigenvalues --- 0.02732 0.02772 0.02800 0.02899 0.02913 Eigenvalues --- 0.03263 0.03374 0.03419 0.03624 0.03731 Eigenvalues --- 0.04170 0.04255 0.04386 0.04806 0.04891 Eigenvalues --- 0.04986 0.05090 0.05192 0.05260 0.05344 Eigenvalues --- 0.05422 0.05453 0.05511 0.05611 0.05698 Eigenvalues --- 0.05802 0.05819 0.05914 0.06180 0.06284 Eigenvalues --- 0.06525 0.06692 0.07040 0.07098 0.07377 Eigenvalues --- 0.07548 0.07760 0.08193 0.08613 0.08803 Eigenvalues --- 0.10505 0.10859 0.11442 0.11571 0.12568 Eigenvalues --- 0.13552 0.13828 0.14095 0.14254 0.14734 Eigenvalues --- 0.15274 0.15609 0.15730 0.15892 0.15996 Eigenvalues --- 0.16000 0.16011 0.16021 0.16042 0.16084 Eigenvalues --- 0.16156 0.16305 0.16397 0.16510 0.16869 Eigenvalues --- 0.17424 0.17863 0.18396 0.18707 0.19836 Eigenvalues --- 0.20361 0.20756 0.21426 0.21497 0.22054 Eigenvalues --- 0.22221 0.22412 0.23082 0.23664 0.24060 Eigenvalues --- 0.24436 0.24587 0.24773 0.24927 0.25012 Eigenvalues --- 0.25369 0.25544 0.26002 0.26639 0.26951 Eigenvalues --- 0.27150 0.27640 0.27909 0.28092 0.28956 Eigenvalues --- 0.30399 0.33632 0.33856 0.33987 0.34074 Eigenvalues --- 0.34283 0.34319 0.34421 0.34434 0.34451 Eigenvalues --- 0.34539 0.35011 0.36569 0.37384 0.37635 Eigenvalues --- 0.38181 0.38648 0.39142 0.41167 0.41345 Eigenvalues --- 0.41637 0.41997 0.42541 0.45782 0.48498 Eigenvalues --- 0.48689 0.49885 0.51190 0.51254 0.51319 Eigenvalues --- 0.51422 0.51577 0.51790 0.53509 0.55303 Eigenvalues --- 0.56625 0.57351 0.61033 0.62085 0.63238 Eigenvalues --- 0.67080 0.73619 0.77102 0.79029 0.88136 Eigenvalues --- 0.92188 0.92879 0.93141 0.94293 0.94771 Eigenvalues --- 0.96243 0.97898 0.97952 1.00591 1.02498 Eigenvalues --- 1.158621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.794 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.84332 -0.84332 Cosine: 0.794 > 0.500 Length: 1.259 GDIIS step was calculated using 2 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.22048125 RMS(Int)= 0.00686957 Iteration 2 RMS(Cart)= 0.01590629 RMS(Int)= 0.00029829 Iteration 3 RMS(Cart)= 0.00008228 RMS(Int)= 0.00029398 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029398 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09660 0.00186 0.00408 0.00604 0.01012 3.10672 R2 3.01895 0.00118 -0.00254 -0.00177 -0.00430 3.01464 R3 3.03486 -0.00087 -0.00308 -0.00474 -0.00782 3.02703 R4 2.78669 -0.00067 0.00062 -0.00019 0.00043 2.78711 R5 3.11024 0.00038 -0.00633 -0.00524 -0.01157 3.09868 R6 3.04248 0.00102 -0.00372 -0.00278 -0.00651 3.03597 R7 2.99896 -0.00196 -0.00057 -0.00254 -0.00311 2.99585 R8 2.78206 0.00040 0.00286 0.00297 0.00584 2.78790 R9 2.73607 0.00030 -0.00003 -0.00025 -0.00028 2.73579 R10 2.66881 0.00118 -0.00291 0.00077 -0.00214 2.66666 R11 1.84739 0.00003 0.00316 0.00281 0.00596 1.85335 R12 1.88595 -0.00272 0.00774 0.00176 0.00950 1.89546 R13 2.69526 -0.00134 0.00275 -0.00112 0.00163 2.69689 R14 1.85007 0.00019 -0.00079 0.00042 -0.00037 1.84970 R15 2.67806 -0.00192 -0.00274 -0.00401 -0.00675 2.67131 R16 1.84477 -0.00032 0.00083 0.00187 0.00270 1.84747 R17 2.69787 -0.00029 0.00225 0.00091 0.00316 2.70102 R18 1.82951 0.00071 -0.00003 0.00089 0.00086 1.83037 R19 2.67911 0.00018 -0.00034 -0.00026 -0.00060 2.67851 R20 1.83344 0.00011 -0.00001 0.00034 0.00033 1.83377 R21 2.70856 0.00029 -0.00322 -0.00115 -0.00437 2.70419 R22 1.83298 0.00022 -0.00020 0.00031 0.00011 1.83309 R23 2.54176 -0.00030 0.00088 -0.00034 0.00054 2.54229 R24 1.85078 -0.00115 0.00181 -0.00040 0.00141 1.85219 R25 2.67978 -0.00039 -0.00461 -0.00393 -0.00853 2.67125 R26 2.69883 0.00062 -0.00030 -0.00055 -0.00126 2.69756 R27 2.69307 0.00075 -0.00270 -0.00132 -0.00403 2.68904 R28 2.70679 -0.00061 0.00316 -0.00081 0.00234 2.70913 R29 2.27568 -0.00008 -0.00050 -0.00021 -0.00071 2.27497 R30 2.30951 0.00032 -0.00022 0.00039 0.00017 2.30968 R31 2.30240 -0.00010 -0.00024 -0.00010 -0.00034 2.30206 R32 2.77071 0.00065 0.00359 0.00352 0.00711 2.77782 R33 2.65120 -0.00108 0.00188 -0.00106 0.00082 2.65202 R34 2.61545 -0.00050 -0.00069 -0.00144 -0.00213 2.61332 R35 2.60759 -0.00080 0.00078 -0.00072 0.00005 2.60764 R36 2.67286 -0.00029 0.00093 -0.00010 0.00083 2.67369 R37 1.91789 -0.00050 0.00114 -0.00005 0.00109 1.91897 R38 2.85724 0.00041 0.00141 0.00216 0.00358 2.86082 R39 2.06854 0.00010 0.00016 0.00050 0.00066 2.06920 R40 2.06933 -0.00028 0.00022 -0.00076 -0.00054 2.06880 R41 2.91054 -0.00129 0.00119 0.00011 0.00130 2.91184 R42 2.07220 0.00003 -0.00032 0.00046 0.00014 2.07234 R43 2.92232 -0.00070 0.00023 0.00229 0.00296 2.92528 R44 2.06827 0.00032 0.00001 -0.00002 -0.00000 2.06827 R45 2.90586 -0.00026 0.00157 0.00110 0.00235 2.90820 R46 2.07899 -0.00053 0.00060 -0.00104 -0.00043 2.07856 R47 2.91939 -0.00034 -0.00148 -0.00078 -0.00226 2.91714 R48 2.06771 -0.00033 0.00085 0.00007 0.00092 2.06864 R49 2.92997 -0.00212 0.00564 -0.00510 0.00079 2.93076 R50 2.06901 0.00112 -0.00050 0.00231 0.00181 2.07082 R51 2.06083 0.00004 -0.00150 -0.00091 -0.00240 2.05843 R52 2.90254 -0.00020 0.00137 0.00074 0.00212 2.90465 R53 2.07467 0.00003 -0.00024 0.00028 0.00004 2.07472 R54 2.90727 -0.00041 0.00352 -0.00127 0.00226 2.90953 R55 2.06839 0.00009 0.00043 0.00033 0.00075 2.06914 R56 2.91999 -0.00043 0.00100 -0.00125 -0.00025 2.91975 R57 2.07435 0.00013 -0.00077 0.00005 -0.00072 2.07363 R58 2.75253 -0.00097 0.00211 -0.00029 0.00182 2.75435 R59 2.54911 0.00001 0.00010 0.00034 0.00046 2.54957 R60 2.05103 -0.00059 0.00154 -0.00012 0.00142 2.05245 R61 2.04511 -0.00045 0.00104 -0.00018 0.00086 2.04597 A1 1.73632 -0.00040 -0.00013 -0.00185 -0.00199 1.73432 A2 1.82439 -0.00047 -0.00024 -0.00203 -0.00227 1.82213 A3 1.97572 0.00004 -0.00409 -0.00524 -0.00934 1.96638 A4 1.77622 0.00157 -0.00426 0.00615 0.00187 1.77809 A5 2.04515 -0.00039 0.00153 -0.00252 -0.00105 2.04411 A6 2.06332 -0.00029 0.00618 0.00514 0.01131 2.07463 A7 1.74294 0.00080 0.00128 0.00770 0.00896 1.75191 A8 1.85068 0.00060 -0.00314 0.00655 0.00337 1.85405 A9 1.97726 -0.00106 -0.00025 -0.00727 -0.00753 1.96973 A10 1.86102 -0.00111 0.00443 0.00018 0.00459 1.86561 A11 1.98809 0.00004 0.00071 -0.00276 -0.00204 1.98605 A12 2.01822 0.00075 -0.00251 -0.00231 -0.00483 2.01339 A13 2.19026 0.00053 -0.00718 -0.00631 -0.01349 2.17677 A14 2.07069 0.00105 -0.00067 0.00377 0.00311 2.07379 A15 2.27058 -0.00174 -0.01016 -0.00043 -0.01059 2.25999 A16 1.96279 -0.00087 0.00611 -0.00147 0.00464 1.96743 A17 1.96733 -0.00155 0.01046 0.00299 0.01345 1.98078 A18 1.88593 -0.00185 0.00370 -0.00091 0.00279 1.88872 A19 1.84089 -0.00088 0.00128 -0.00189 -0.00061 1.84027 A20 1.89739 -0.00095 0.00119 -0.00297 -0.00178 1.89561 A21 1.90242 0.00011 0.00152 0.00103 0.00255 1.90497 A22 1.90617 -0.00050 0.00080 -0.00134 -0.00054 1.90563 A23 1.88684 -0.00032 0.00083 -0.00127 -0.00044 1.88640 A24 1.93256 0.00012 0.00787 0.00614 0.01067 1.94323 A25 2.03118 -0.00024 -0.00185 -0.00453 -0.00645 2.02473 A26 2.07825 0.00073 -0.00392 -0.00336 -0.00735 2.07090 A27 2.08894 -0.00052 0.00427 0.00456 0.00879 2.09773 A28 2.10674 -0.00021 0.00063 0.00038 0.00091 2.10765 A29 2.24872 -0.00019 0.00055 -0.00109 -0.00058 2.24813 A30 2.00706 0.00017 -0.00029 0.00112 0.00086 2.00792 A31 2.02705 0.00002 -0.00033 -0.00000 -0.00031 2.02674 A32 1.89601 0.00008 -0.00196 -0.00083 -0.00279 1.89322 A33 1.91130 -0.00029 0.00121 -0.00185 -0.00065 1.91065 A34 1.90242 0.00032 -0.00104 0.00400 0.00296 1.90538 A35 1.91325 0.00011 -0.00015 -0.00047 -0.00062 1.91263 A36 1.91824 -0.00027 0.00041 -0.00200 -0.00159 1.91665 A37 1.92236 0.00005 0.00148 0.00115 0.00263 1.92499 A38 1.78199 0.00006 0.00504 -0.00312 0.00194 1.78393 A39 2.02445 -0.00111 0.00021 0.00235 0.00259 2.02704 A40 1.89207 0.00063 -0.00070 0.00038 -0.00033 1.89174 A41 1.93963 0.00018 -0.00287 0.00082 -0.00212 1.93751 A42 1.92458 0.00011 0.00099 0.00156 0.00255 1.92713 A43 1.89784 0.00016 -0.00220 -0.00189 -0.00408 1.89376 A44 1.90209 0.00098 0.00194 0.00577 0.00811 1.91020 A45 1.88495 -0.00095 0.00451 0.00066 0.00412 1.88906 A46 1.92616 -0.00003 -0.00085 -0.00240 -0.00293 1.92322 A47 2.03568 -0.00008 -0.00417 -0.00600 -0.00965 2.02603 A48 1.84217 -0.00035 -0.00254 -0.00149 -0.00424 1.83793 A49 1.87153 0.00044 0.00093 0.00328 0.00425 1.87579 A50 1.91213 0.00065 -0.00320 0.00328 0.00079 1.91292 A51 1.85021 -0.00001 0.00960 0.00902 0.01687 1.86707 A52 1.92584 -0.00051 -0.00020 -0.00682 -0.00666 1.91918 A53 1.96552 -0.00013 -0.00488 -0.00182 -0.00584 1.95968 A54 1.91190 0.00015 -0.00075 -0.00125 -0.00243 1.90947 A55 1.89750 -0.00017 -0.00023 -0.00240 -0.00251 1.89498 A56 1.97143 -0.00042 -0.00002 -0.00089 -0.00091 1.97052 A57 1.94738 0.00027 -0.00072 -0.00152 -0.00223 1.94515 A58 1.85197 -0.00006 -0.00042 -0.00093 -0.00136 1.85061 A59 1.89395 -0.00009 -0.00172 0.00127 -0.00048 1.89347 A60 1.89468 0.00007 0.00268 0.00100 0.00369 1.89837 A61 1.90258 0.00026 0.00038 0.00117 0.00156 1.90414 A62 1.87788 -0.00154 0.00720 0.00864 0.01595 1.89383 A63 1.92600 -0.00113 0.00761 -0.01342 -0.00575 1.92026 A64 1.93617 0.00141 -0.00385 0.00229 -0.00170 1.93447 A65 1.80610 0.00154 -0.00047 0.00387 0.00254 1.80863 A66 1.94517 0.00031 -0.01002 0.00026 -0.00937 1.93580 A67 1.96674 -0.00068 0.00027 -0.00127 -0.00073 1.96601 A68 1.90686 0.00050 -0.00758 -0.00826 -0.01511 1.89175 A69 1.95515 -0.00036 0.00359 -0.00959 -0.00550 1.94966 A70 1.94988 -0.00017 -0.00299 0.00222 -0.00106 1.94882 A71 1.79317 -0.00045 0.00541 0.00517 0.00888 1.80205 A72 1.93467 0.00040 0.00268 0.00857 0.01144 1.94611 A73 1.91833 0.00009 -0.00041 0.00215 0.00207 1.92041 A74 1.93406 -0.00012 0.00153 -0.00081 0.00072 1.93478 A75 1.85026 0.00034 -0.00360 0.00077 -0.00283 1.84743 A76 1.96385 -0.00013 0.00174 -0.00124 0.00049 1.96434 A77 1.92832 -0.00009 -0.00064 0.00091 0.00026 1.92858 A78 1.89914 -0.00008 0.00167 -0.00020 0.00147 1.90061 A79 1.88746 0.00010 -0.00091 0.00067 -0.00023 1.88723 A80 1.83572 0.00001 0.00237 0.00065 0.00303 1.83875 A81 1.93411 -0.00049 0.00225 -0.00308 -0.00082 1.93329 A82 1.94747 0.00016 0.00062 0.00134 0.00197 1.94944 A83 1.94764 0.00042 -0.00096 0.00099 -0.00000 1.94764 A84 1.90690 -0.00010 -0.00284 -0.00023 -0.00307 1.90383 A85 1.89219 0.00002 -0.00142 0.00038 -0.00104 1.89114 A86 1.97788 -0.00035 0.00015 -0.00307 -0.00295 1.97493 A87 1.96267 0.00021 0.00123 0.00047 0.00172 1.96439 A88 1.80935 0.00011 -0.00038 0.00017 -0.00021 1.80914 A89 1.98021 0.00020 0.00002 0.00113 0.00116 1.98137 A90 1.88248 -0.00003 -0.00072 -0.00031 -0.00102 1.88146 A91 1.83472 -0.00015 -0.00054 0.00191 0.00136 1.83609 A92 2.15225 -0.00050 0.00145 -0.00017 0.00127 2.15352 A93 1.99307 0.00036 0.00192 0.00014 0.00205 1.99512 A94 2.13526 0.00014 -0.00329 -0.00057 -0.00387 2.13139 A95 2.14661 0.00033 -0.00143 -0.00095 -0.00236 2.14425 A96 2.14341 -0.00076 0.00194 -0.00009 0.00187 2.14528 A97 1.99304 0.00043 -0.00048 0.00107 0.00055 1.99359 A98 2.10213 -0.00002 0.00011 -0.00012 0.00000 2.10214 A99 2.21777 -0.00001 0.00051 -0.00009 0.00044 2.21820 A100 1.96329 0.00002 -0.00063 0.00021 -0.00044 1.96285 A101 2.15827 -0.00001 0.00028 -0.00063 -0.00037 2.15789 A102 1.99720 0.00007 -0.00083 0.00017 -0.00065 1.99654 A103 2.12768 -0.00007 0.00055 0.00045 0.00101 2.12869 A104 2.09530 -0.00005 0.00018 0.00028 0.00044 2.09574 A105 2.06498 0.00013 -0.00127 -0.00031 -0.00158 2.06339 A106 2.12283 -0.00009 0.00105 0.00002 0.00107 2.12391 D1 -2.04653 -0.00137 -0.00929 -0.05102 -0.06029 -2.10682 D2 -0.21589 0.00005 -0.01391 -0.04556 -0.05947 -0.27536 D3 2.05272 -0.00066 -0.00896 -0.04415 -0.05313 1.99959 D4 -2.84202 -0.00001 -0.04277 -0.01757 -0.06034 -2.90235 D5 1.57130 0.00022 -0.04146 -0.01641 -0.05787 1.51343 D6 -0.70700 -0.00045 -0.04713 -0.02670 -0.07383 -0.78084 D7 1.18546 -0.00161 -0.08921 -0.10334 -0.19256 0.99290 D8 2.98614 -0.00167 -0.09077 -0.10394 -0.19473 2.79142 D9 -1.03002 -0.00104 -0.08798 -0.09825 -0.18620 -1.21622 D10 -2.77745 0.00059 0.05426 0.08883 0.14311 -2.63434 D11 1.57503 0.00131 0.04990 0.08383 0.13373 1.70876 D12 -0.65664 0.00063 0.05576 0.08686 0.14261 -0.51403 D13 -0.64133 -0.00119 -0.00928 -0.00927 -0.01858 -0.65990 D14 1.28123 -0.00057 -0.01089 0.00083 -0.01005 1.27118 D15 -2.75435 -0.00045 -0.01011 -0.00411 -0.01423 -2.76857 D16 1.34062 0.00021 0.06146 0.02890 0.09037 1.43099 D17 -0.50549 -0.00049 0.05956 0.01771 0.07726 -0.42823 D18 -2.73548 -0.00017 0.05677 0.02298 0.07977 -2.65571 D19 2.86536 0.00005 0.00212 -0.00261 -0.00048 2.86487 D20 0.77623 0.00004 0.00276 -0.00044 0.00232 0.77855 D21 -1.32788 -0.00005 0.00085 -0.00318 -0.00233 -1.33021 D22 -2.69101 -0.00038 -0.01172 -0.01224 -0.02394 -2.71496 D23 -0.57951 -0.00071 -0.01165 -0.01213 -0.02380 -0.60331 D24 1.56045 -0.00079 -0.01495 -0.01266 -0.02761 1.53284 D25 -1.30054 -0.00037 0.01216 -0.01012 0.00205 -1.29849 D26 0.83873 -0.00059 0.00934 -0.01026 -0.00093 0.83780 D27 2.90883 -0.00018 0.00916 -0.01024 -0.00108 2.90774 D28 -2.52342 0.00099 0.05183 0.13430 0.18655 -2.33687 D29 -0.56446 0.00142 0.05872 0.13680 0.19514 -0.36932 D30 1.62794 0.00074 0.06186 0.12695 0.18878 1.81672 D31 -2.54833 -0.00031 -0.03359 -0.05797 -0.09220 -2.64053 D32 1.75986 0.00014 -0.03770 -0.05407 -0.09114 1.66872 D33 -0.40121 0.00043 -0.03760 -0.05138 -0.08896 -0.49016 D34 -1.15920 0.00008 0.00876 0.01159 0.02035 -1.13885 D35 3.03122 0.00006 0.01086 0.01048 0.02135 3.05257 D36 0.97147 -0.00020 0.01325 0.00986 0.02312 0.99459 D37 3.09396 -0.00017 0.00145 -0.00193 -0.00047 3.09348 D38 -1.08201 0.00007 0.00293 -0.00202 0.00091 -1.08110 D39 1.02841 -0.00014 0.00310 -0.00274 0.00036 1.02877 D40 -3.03541 -0.00010 0.01936 0.00821 0.02758 -3.00783 D41 0.03019 -0.00012 0.02031 -0.00046 0.01985 0.05003 D42 -2.36116 -0.00017 0.04977 0.04214 0.09208 -2.26907 D43 -0.13398 -0.00026 0.04892 0.03896 0.08829 -0.04568 D44 1.90673 -0.00030 0.05218 0.04196 0.09417 2.00090 D45 2.54999 0.00010 -0.05938 -0.04645 -0.10596 2.44404 D46 0.42473 -0.00010 -0.05748 -0.05148 -0.10955 0.31519 D47 -1.62682 0.00037 -0.06251 -0.05022 -0.11266 -1.73948 D48 -3.12767 -0.00071 0.00931 0.01050 0.01978 -3.10788 D49 0.98624 0.00049 0.00745 0.00919 0.01662 1.00285 D50 -1.11962 0.00009 0.01145 0.00999 0.02144 -1.09818 D51 -0.88067 -0.00001 -0.00136 -0.01343 -0.01478 -0.89545 D52 1.39407 0.00015 -0.00006 -0.01419 -0.01424 1.37984 D53 -2.91660 0.00013 -0.00035 -0.01167 -0.01200 -2.92860 D54 1.18299 -0.00034 -0.03109 -0.03114 -0.06262 1.12036 D55 -0.95598 0.00019 -0.03566 -0.03235 -0.06764 -1.02362 D56 -3.03146 -0.00007 -0.03248 -0.03185 -0.06430 -3.09576 D57 -1.81390 -0.00038 -0.03848 -0.04342 -0.08230 -1.89620 D58 2.33031 0.00014 -0.04305 -0.04464 -0.08732 2.24300 D59 0.25483 -0.00011 -0.03987 -0.04413 -0.08397 0.17086 D60 0.11510 -0.00007 0.00274 -0.00817 -0.00534 0.10977 D61 -3.04315 -0.00012 0.00513 -0.00628 -0.00105 -3.04419 D62 3.11048 -0.00005 0.01053 0.00459 0.01512 3.12559 D63 -0.04777 -0.00010 0.01292 0.00648 0.01941 -0.02837 D64 3.04300 0.00017 -0.00041 0.00860 0.00830 3.05130 D65 -0.10850 0.00016 -0.00110 0.00740 0.00639 -0.10210 D66 0.04852 0.00004 -0.00752 -0.00358 -0.01112 0.03740 D67 -3.10298 0.00003 -0.00822 -0.00478 -0.01302 -3.11600 D68 -3.12918 0.00001 -0.00720 -0.00413 -0.01128 -3.14046 D69 0.02904 0.00006 -0.00955 -0.00600 -0.01553 0.01351 D70 -0.01775 0.00009 -0.01019 -0.00279 -0.01295 -0.03070 D71 3.14046 0.00014 -0.01253 -0.00467 -0.01719 3.12327 D72 3.13582 -0.00004 0.00154 0.00034 0.00187 3.13769 D73 -0.00640 0.00004 0.00003 0.00196 0.00199 -0.00441 D74 0.02468 -0.00012 0.00455 -0.00103 0.00353 0.02822 D75 -3.11753 -0.00004 0.00304 0.00059 0.00365 -3.11388 D76 1.19332 0.00011 -0.01003 0.01683 0.00742 1.20074 D77 -3.03539 0.00044 -0.00317 0.02912 0.02537 -3.01001 D78 -0.92149 0.00025 -0.00728 0.02397 0.01665 -0.90484 D79 -3.00196 -0.00012 -0.00983 0.01380 0.00459 -2.99737 D80 -0.94748 0.00021 -0.00297 0.02609 0.02254 -0.92494 D81 1.16641 0.00001 -0.00708 0.02095 0.01382 1.18024 D82 -0.88674 -0.00017 -0.00782 0.01365 0.00644 -0.88029 D83 1.16774 0.00017 -0.00097 0.02594 0.02440 1.19214 D84 -3.00155 -0.00003 -0.00507 0.02079 0.01568 -2.98587 D85 -0.86906 0.00028 -0.01697 0.00210 -0.01487 -0.88392 D86 -3.03788 0.00030 -0.01476 0.00374 -0.01102 -3.04889 D87 1.17980 -0.00000 -0.01576 0.00107 -0.01469 1.16511 D88 1.15565 -0.00025 -0.01239 0.00022 -0.01217 1.14348 D89 -1.01317 -0.00024 -0.01017 0.00185 -0.00832 -1.02149 D90 -3.07868 -0.00053 -0.01118 -0.00082 -0.01199 -3.09067 D91 -3.00598 0.00011 -0.01445 0.00143 -0.01303 -3.01901 D92 1.10839 0.00012 -0.01224 0.00306 -0.00918 1.09921 D93 -0.95712 -0.00017 -0.01324 0.00039 -0.01285 -0.96998 D94 1.83282 -0.00089 -0.00809 -0.02034 -0.02846 1.80436 D95 -0.20611 0.00032 -0.01952 -0.01068 -0.03010 -0.23621 D96 -2.32412 0.00003 -0.01427 -0.01165 -0.02591 -2.35004 D97 -2.30251 -0.00041 -0.00483 -0.01643 -0.02130 -2.32381 D98 1.94175 0.00080 -0.01626 -0.00677 -0.02294 1.91881 D99 -0.17627 0.00051 -0.01102 -0.00774 -0.01875 -0.19501 D100 -0.24296 -0.00059 -0.00999 -0.01965 -0.02954 -0.27250 D101 -2.28188 0.00062 -0.02142 -0.00999 -0.03118 -2.31306 D102 1.88328 0.00033 -0.01617 -0.01096 -0.02699 1.85629 D103 -2.60835 0.00098 0.03890 0.05418 0.09334 -2.51500 D104 -0.52982 0.00055 0.04248 0.04211 0.08479 -0.44503 D105 1.51869 0.00058 0.04612 0.05131 0.09750 1.61618 D106 1.58415 0.00026 0.03937 0.04539 0.08482 1.66897 D107 -2.62051 -0.00017 0.04295 0.03332 0.07627 -2.54424 D108 -0.57200 -0.00013 0.04660 0.04251 0.08898 -0.48302 D109 -0.53795 0.00028 0.04371 0.04984 0.09340 -0.44455 D110 1.54058 -0.00015 0.04728 0.03777 0.08485 1.62543 D111 -2.69410 -0.00011 0.05093 0.04697 0.09755 -2.59654 D112 3.03708 -0.00005 0.01132 -0.00919 0.00214 3.03922 D113 -1.20066 0.00023 0.00743 -0.00817 -0.00075 -1.20141 D114 0.86902 0.00025 0.00696 -0.00694 0.00002 0.86904 D115 -1.06305 -0.00047 0.00957 -0.01045 -0.00089 -1.06394 D116 0.98240 -0.00018 0.00567 -0.00944 -0.00378 0.97862 D117 3.05208 -0.00016 0.00521 -0.00820 -0.00301 3.04908 D118 0.99745 -0.00029 0.01203 -0.00788 0.00415 1.00159 D119 3.04290 -0.00000 0.00813 -0.00686 0.00125 3.04415 D120 -1.17061 0.00001 0.00766 -0.00563 0.00203 -1.16858 D121 0.47522 0.00131 -0.02965 -0.03634 -0.06602 0.40921 D122 -1.56925 0.00115 -0.02549 -0.02517 -0.05080 -1.62006 D123 2.65386 0.00089 -0.03125 -0.03878 -0.06982 2.58404 D124 2.47998 -0.00016 -0.01835 -0.03022 -0.04884 2.43114 D125 0.43550 -0.00032 -0.01419 -0.01906 -0.03362 0.40188 D126 -1.62456 -0.00058 -0.01994 -0.03266 -0.05264 -1.67720 D127 -1.69977 0.00083 -0.03059 -0.02815 -0.05891 -1.75868 D128 2.53893 0.00067 -0.02643 -0.01699 -0.04369 2.49524 D129 0.47886 0.00041 -0.03219 -0.03059 -0.06271 0.41615 D130 -2.97988 -0.00022 0.00413 0.00062 0.00475 -2.97514 D131 1.20500 0.00014 0.00048 0.00339 0.00386 1.20886 D132 -0.88722 -0.00008 0.00473 0.00244 0.00717 -0.88005 D133 1.20679 -0.00023 0.00480 0.00063 0.00543 1.21222 D134 -0.89151 0.00013 0.00115 0.00340 0.00455 -0.88696 D135 -2.98373 -0.00009 0.00541 0.00245 0.00786 -2.97587 D136 -0.87000 -0.00013 0.00370 -0.00006 0.00364 -0.86636 D137 -2.96830 0.00022 0.00005 0.00271 0.00275 -2.96554 D138 1.22266 0.00000 0.00430 0.00176 0.00606 1.22873 D139 -1.22419 0.00011 -0.00747 0.00840 0.00093 -1.22326 D140 2.79308 -0.00005 -0.00940 0.00953 0.00014 2.79322 D141 0.76827 0.00003 -0.00829 0.00674 -0.00155 0.76671 D142 0.81530 0.00007 -0.00369 0.00788 0.00418 0.81949 D143 -1.45062 -0.00009 -0.00562 0.00901 0.00339 -1.44722 D144 2.80776 -0.00000 -0.00451 0.00621 0.00170 2.80946 D145 2.91618 0.00021 -0.00875 0.00845 -0.00030 2.91588 D146 0.65026 0.00005 -0.01067 0.00958 -0.00109 0.64916 D147 -1.37455 0.00013 -0.00957 0.00679 -0.00278 -1.37734 D148 0.24919 0.00023 -0.01444 -0.00052 -0.01495 0.23424 D149 -2.96757 0.00018 -0.01326 -0.00908 -0.02232 -2.98989 D150 2.52275 0.00011 -0.01307 -0.00342 -0.01650 2.50624 D151 -0.69401 0.00006 -0.01189 -0.01198 -0.02388 -0.71789 D152 -1.70765 0.00008 -0.01427 -0.00199 -0.01626 -1.72391 D153 1.35877 0.00003 -0.01309 -0.01055 -0.02363 1.33514 D154 -3.14034 -0.00001 0.00482 0.00348 0.00829 -3.13205 D155 -0.01159 0.00009 0.00029 0.00300 0.00331 -0.00828 D156 0.00193 -0.00010 0.00644 0.00173 0.00816 0.01009 D157 3.13067 -0.00000 0.00192 0.00125 0.00318 3.13386 D158 -0.02337 0.00006 -0.00298 -0.00088 -0.00384 -0.02721 D159 3.13150 -0.00004 0.00171 -0.00038 0.00134 3.13284 D160 3.12885 0.00007 -0.00222 0.00040 -0.00178 3.12706 D161 0.00054 -0.00003 0.00247 0.00090 0.00339 0.00393 Item Value Threshold Converged? Maximum Force 0.002718 0.002500 NO RMS Force 0.000590 0.001667 YES Maximum Displacement 0.760993 0.010000 NO RMS Displacement 0.218935 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.113002 -1.044446 -2.015243 2 15 0 -2.165630 -2.298689 -0.379415 3 8 0 -1.437043 -0.987805 -1.042381 4 8 0 0.883896 -0.149136 -1.149486 5 8 0 -3.677217 -1.765475 -0.270566 6 8 0 0.483907 -2.513825 -1.790500 7 8 0 -1.609835 -2.413175 1.100879 8 8 0 -3.054371 -0.445448 2.274621 9 8 0 4.474763 3.828735 0.068392 10 8 0 3.381896 3.309815 -2.255263 11 8 0 -4.214133 2.420453 0.258106 12 8 0 -5.341458 0.715701 3.190947 13 8 0 -6.826495 0.408538 -1.417605 14 8 0 3.132706 0.911152 0.329288 15 8 0 -5.457953 -0.757137 0.552770 16 8 0 -0.398559 -0.594555 -3.390495 17 8 0 -2.020882 -3.513178 -1.204369 18 8 0 -7.431656 2.165496 -0.157212 19 8 0 5.455862 -0.251222 -1.115119 20 8 0 7.754847 -2.628785 2.043394 21 7 0 5.325293 0.479144 1.069841 22 7 0 6.588835 -1.403730 0.503228 23 6 0 2.103337 0.331185 -1.764421 24 6 0 -4.153269 -0.478304 0.057878 25 6 0 4.344869 1.519549 0.727637 26 6 0 2.665078 1.446494 -0.908637 27 6 0 -3.325946 0.307744 1.093241 28 6 0 4.770257 2.519382 -0.374933 29 6 0 3.861738 2.147586 -1.575611 30 6 0 -4.069641 1.620587 1.419300 31 6 0 -5.497451 1.324034 1.905122 32 6 0 -6.239408 0.380324 0.941037 33 6 0 -6.871012 1.105925 -0.268012 34 6 0 5.765130 -0.389580 0.059214 35 6 0 7.023459 -1.680312 1.820962 36 6 0 5.686750 0.270859 2.388329 37 6 0 6.500240 -0.727097 2.791553 38 1 0 -0.166950 -3.221089 -1.985532 39 1 0 -2.077770 -1.809908 1.751404 40 1 0 -3.877063 -0.493392 2.802797 41 1 0 4.037885 4.267331 -0.688277 42 1 0 3.964603 3.490617 -3.007546 43 1 0 -3.336738 2.704101 -0.044185 44 1 0 -6.217387 0.543624 3.570551 45 1 0 -6.426359 -0.465818 -1.227717 46 1 0 6.901058 -2.049692 -0.215410 47 1 0 1.880956 0.713544 -2.766076 48 1 0 2.824233 -0.490622 -1.823101 49 1 0 -4.211988 0.114226 -0.863028 50 1 0 4.195918 2.090559 1.649399 51 1 0 1.880459 2.194363 -0.721823 52 1 0 -2.351101 0.547247 0.656626 53 1 0 5.836719 2.417224 -0.605296 54 1 0 4.391696 1.477052 -2.250920 55 1 0 -3.535718 2.140975 2.225210 56 1 0 -6.056850 2.263265 1.966892 57 1 0 -7.084169 -0.059541 1.486022 58 1 0 5.268951 0.989901 3.086938 59 1 0 6.769210 -0.856271 3.832307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1578319 0.0384927 0.0373309 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4993.0599405963 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21415939 A.U. after 16 cycles Convg = 0.3681D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006699064 RMS 0.001008379 Step number 27 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 7.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00266 0.00415 0.00479 0.00681 Eigenvalues --- 0.00861 0.00969 0.00990 0.01146 0.01327 Eigenvalues --- 0.01342 0.01389 0.01440 0.01499 0.02032 Eigenvalues --- 0.02361 0.02485 0.02594 0.02638 0.02668 Eigenvalues --- 0.02728 0.02756 0.02799 0.02882 0.02908 Eigenvalues --- 0.03251 0.03376 0.03414 0.03611 0.03745 Eigenvalues --- 0.04167 0.04284 0.04443 0.04810 0.04875 Eigenvalues --- 0.04995 0.05096 0.05194 0.05265 0.05359 Eigenvalues --- 0.05444 0.05468 0.05519 0.05628 0.05716 Eigenvalues --- 0.05814 0.05831 0.05929 0.06286 0.06290 Eigenvalues --- 0.06535 0.06697 0.07029 0.07141 0.07235 Eigenvalues --- 0.07554 0.07648 0.08182 0.08578 0.08794 Eigenvalues --- 0.10483 0.10857 0.11424 0.11564 0.12550 Eigenvalues --- 0.13467 0.13829 0.14202 0.14413 0.14819 Eigenvalues --- 0.15256 0.15635 0.15754 0.15871 0.15996 Eigenvalues --- 0.16002 0.16029 0.16041 0.16057 0.16157 Eigenvalues --- 0.16184 0.16306 0.16409 0.16503 0.17028 Eigenvalues --- 0.17416 0.17846 0.18377 0.18679 0.19820 Eigenvalues --- 0.20345 0.20813 0.21470 0.21478 0.21966 Eigenvalues --- 0.22158 0.22416 0.23104 0.23666 0.24078 Eigenvalues --- 0.24471 0.24652 0.24863 0.24980 0.25139 Eigenvalues --- 0.25389 0.25549 0.26013 0.26602 0.26958 Eigenvalues --- 0.27383 0.27680 0.27959 0.28337 0.29111 Eigenvalues --- 0.30351 0.33629 0.33913 0.33986 0.34075 Eigenvalues --- 0.34286 0.34327 0.34422 0.34434 0.34450 Eigenvalues --- 0.34543 0.34913 0.36572 0.37439 0.37585 Eigenvalues --- 0.38210 0.38637 0.39202 0.41202 0.41343 Eigenvalues --- 0.41632 0.41824 0.42606 0.45785 0.48497 Eigenvalues --- 0.48695 0.49929 0.51189 0.51253 0.51332 Eigenvalues --- 0.51421 0.51571 0.51792 0.53454 0.55236 Eigenvalues --- 0.56539 0.57343 0.61036 0.61995 0.63167 Eigenvalues --- 0.67173 0.73636 0.77176 0.79052 0.88324 Eigenvalues --- 0.92126 0.92922 0.93128 0.94304 0.94770 Eigenvalues --- 0.96136 0.97572 0.97916 1.00543 1.02475 Eigenvalues --- 1.189281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.933 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.12565 -0.12565 Cosine: 0.933 > 0.500 Length: 1.072 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.09600271 RMS(Int)= 0.00155620 Iteration 2 RMS(Cart)= 0.00514862 RMS(Int)= 0.00006843 Iteration 3 RMS(Cart)= 0.00000885 RMS(Int)= 0.00006817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006817 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10672 0.00428 0.00127 0.01012 0.01139 3.11811 R2 3.01464 0.00300 -0.00054 0.00235 0.00181 3.01645 R3 3.02703 -0.00055 -0.00098 -0.00181 -0.00279 3.02424 R4 2.78711 -0.00106 0.00005 -0.00010 -0.00004 2.78707 R5 3.09868 0.00152 -0.00145 -0.00151 -0.00297 3.09571 R6 3.03597 0.00124 -0.00082 0.00046 -0.00036 3.03561 R7 2.99585 -0.00126 -0.00039 0.00014 -0.00025 2.99560 R8 2.78790 0.00064 0.00073 0.00338 0.00411 2.79201 R9 2.73579 0.00028 -0.00004 0.00087 0.00083 2.73663 R10 2.66666 0.00122 -0.00027 0.00405 0.00378 2.67044 R11 1.85335 0.00143 0.00075 0.00538 0.00613 1.85948 R12 1.89546 -0.00670 0.00119 -0.00309 -0.00190 1.89356 R13 2.69689 -0.00140 0.00021 -0.00100 -0.00079 2.69610 R14 1.84970 0.00021 -0.00005 0.00059 0.00054 1.85024 R15 2.67131 -0.00074 -0.00085 -0.00239 -0.00324 2.66808 R16 1.84747 -0.00041 0.00034 0.00176 0.00210 1.84957 R17 2.70102 0.00000 0.00040 0.00277 0.00316 2.70419 R18 1.83037 0.00096 0.00011 0.00166 0.00177 1.83214 R19 2.67851 0.00033 -0.00008 -0.00039 -0.00046 2.67805 R20 1.83377 -0.00002 0.00004 -0.00018 -0.00014 1.83363 R21 2.70419 0.00120 -0.00055 0.00148 0.00094 2.70513 R22 1.83309 0.00016 0.00001 0.00004 0.00005 1.83315 R23 2.54229 -0.00037 0.00007 0.00097 0.00104 2.54333 R24 1.85219 -0.00193 0.00018 -0.00033 -0.00015 1.85204 R25 2.67125 -0.00033 -0.00107 -0.00269 -0.00378 2.66747 R26 2.69756 0.00130 -0.00016 0.00175 0.00151 2.69907 R27 2.68904 0.00115 -0.00051 0.00150 0.00099 2.69003 R28 2.70913 -0.00121 0.00029 -0.00232 -0.00203 2.70710 R29 2.27497 0.00043 -0.00009 0.00003 -0.00006 2.27491 R30 2.30968 0.00108 0.00002 0.00133 0.00135 2.31104 R31 2.30206 0.00005 -0.00004 0.00001 -0.00004 2.30202 R32 2.77782 0.00104 0.00089 0.00438 0.00528 2.78310 R33 2.65202 -0.00186 0.00010 -0.00189 -0.00178 2.65024 R34 2.61332 -0.00038 -0.00027 -0.00094 -0.00120 2.61212 R35 2.60764 -0.00114 0.00001 -0.00067 -0.00067 2.60698 R36 2.67369 -0.00037 0.00010 0.00104 0.00114 2.67483 R37 1.91897 -0.00093 0.00014 -0.00010 0.00004 1.91901 R38 2.86082 0.00064 0.00045 0.00231 0.00276 2.86358 R39 2.06920 0.00010 0.00008 0.00035 0.00044 2.06963 R40 2.06880 -0.00064 -0.00007 -0.00171 -0.00177 2.06702 R41 2.91184 -0.00265 0.00016 -0.00070 -0.00054 2.91130 R42 2.07234 0.00003 0.00002 -0.00011 -0.00009 2.07225 R43 2.92528 -0.00098 0.00037 -0.00067 -0.00022 2.92507 R44 2.06827 0.00017 -0.00000 -0.00012 -0.00012 2.06814 R45 2.90820 -0.00003 0.00029 0.00068 0.00093 2.90913 R46 2.07856 -0.00068 -0.00005 -0.00106 -0.00111 2.07744 R47 2.91714 0.00037 -0.00028 0.00133 0.00105 2.91819 R48 2.06864 -0.00039 0.00012 0.00034 0.00045 2.06909 R49 2.93076 0.00077 0.00010 0.00412 0.00429 2.93505 R50 2.07082 0.00085 0.00023 0.00103 0.00126 2.07208 R51 2.05843 0.00047 -0.00030 0.00051 0.00021 2.05863 R52 2.90465 -0.00026 0.00027 -0.00136 -0.00109 2.90356 R53 2.07472 0.00004 0.00001 0.00026 0.00026 2.07498 R54 2.90953 -0.00032 0.00028 -0.00128 -0.00099 2.90854 R55 2.06914 -0.00009 0.00009 -0.00017 -0.00007 2.06907 R56 2.91975 -0.00047 -0.00003 -0.00044 -0.00047 2.91928 R57 2.07363 0.00024 -0.00009 0.00037 0.00028 2.07392 R58 2.75435 -0.00167 0.00023 -0.00073 -0.00051 2.75384 R59 2.54957 -0.00006 0.00006 0.00027 0.00033 2.54990 R60 2.05245 -0.00102 0.00018 -0.00014 0.00003 2.05248 R61 2.04597 -0.00075 0.00011 -0.00003 0.00007 2.04605 A1 1.73432 -0.00059 -0.00025 -0.00239 -0.00266 1.73166 A2 1.82213 0.00041 -0.00028 0.00198 0.00169 1.82382 A3 1.96638 0.00034 -0.00117 -0.00185 -0.00304 1.96334 A4 1.77809 0.00268 0.00023 0.00939 0.00962 1.78771 A5 2.04411 -0.00114 -0.00013 -0.00551 -0.00567 2.03844 A6 2.07463 -0.00136 0.00142 -0.00075 0.00067 2.07530 A7 1.75191 0.00249 0.00113 0.01023 0.01135 1.76326 A8 1.85405 -0.00029 0.00042 -0.00271 -0.00230 1.85175 A9 1.96973 -0.00068 -0.00095 -0.00045 -0.00140 1.96834 A10 1.86561 -0.00354 0.00058 -0.00103 -0.00046 1.86515 A11 1.98605 -0.00006 -0.00026 -0.00492 -0.00518 1.98087 A12 2.01339 0.00199 -0.00061 0.00018 -0.00044 2.01295 A13 2.17677 0.00381 -0.00170 0.00925 0.00755 2.18432 A14 2.07379 -0.00007 0.00039 -0.00272 -0.00233 2.07147 A15 2.25999 -0.00473 -0.00133 -0.00046 -0.00179 2.25820 A16 1.96743 -0.00206 0.00058 -0.01069 -0.01011 1.95732 A17 1.98078 -0.00337 0.00169 -0.00606 -0.00437 1.97641 A18 1.88872 -0.00205 0.00035 -0.00063 -0.00028 1.88844 A19 1.84027 -0.00081 -0.00008 -0.00486 -0.00493 1.83534 A20 1.89561 -0.00061 -0.00022 -0.00117 -0.00140 1.89422 A21 1.90497 -0.00019 0.00032 -0.00098 -0.00066 1.90430 A22 1.90563 -0.00022 -0.00007 0.00154 0.00147 1.90710 A23 1.88640 -0.00008 -0.00006 -0.00029 -0.00035 1.88606 A24 1.94323 0.00084 0.00134 0.00431 0.00486 1.94809 A25 2.02473 -0.00023 -0.00081 0.00458 0.00376 2.02848 A26 2.07090 0.00229 -0.00092 0.00342 0.00245 2.07335 A27 2.09773 -0.00189 0.00110 -0.00199 -0.00094 2.09679 A28 2.10765 -0.00038 0.00011 0.00017 0.00025 2.10790 A29 2.24813 -0.00020 -0.00007 -0.00026 -0.00033 2.24780 A30 2.00792 0.00017 0.00011 0.00055 0.00066 2.00857 A31 2.02674 0.00003 -0.00004 -0.00015 -0.00019 2.02655 A32 1.89322 0.00087 -0.00035 0.00301 0.00266 1.89588 A33 1.91065 -0.00052 -0.00008 -0.00188 -0.00196 1.90869 A34 1.90538 -0.00017 0.00037 -0.00128 -0.00091 1.90447 A35 1.91263 0.00007 -0.00008 0.00066 0.00058 1.91322 A36 1.91665 -0.00025 -0.00020 -0.00020 -0.00040 1.91625 A37 1.92499 0.00001 0.00033 -0.00028 0.00005 1.92504 A38 1.78393 0.00100 0.00024 -0.00262 -0.00237 1.78156 A39 2.02704 -0.00446 0.00033 -0.00196 -0.00162 2.02542 A40 1.89174 0.00213 -0.00004 -0.00050 -0.00055 1.89119 A41 1.93751 0.00065 -0.00027 0.00331 0.00303 1.94054 A42 1.92713 -0.00016 0.00032 0.00037 0.00069 1.92781 A43 1.89376 0.00093 -0.00051 0.00123 0.00072 1.89447 A44 1.91020 0.00068 0.00102 0.00717 0.00830 1.91850 A45 1.88906 -0.00080 0.00052 0.00066 0.00090 1.88996 A46 1.92322 0.00003 -0.00037 -0.00596 -0.00624 1.91699 A47 2.02603 0.00013 -0.00121 -0.00221 -0.00329 2.02274 A48 1.83793 -0.00041 -0.00053 -0.00223 -0.00281 1.83512 A49 1.87579 0.00038 0.00053 0.00192 0.00247 1.87825 A50 1.91292 0.00105 0.00010 0.00564 0.00588 1.91880 A51 1.86707 -0.00045 0.00212 0.00174 0.00347 1.87055 A52 1.91918 -0.00060 -0.00084 -0.00550 -0.00624 1.91294 A53 1.95968 0.00002 -0.00073 -0.00159 -0.00215 1.95754 A54 1.90947 -0.00011 -0.00031 -0.00101 -0.00140 1.90807 A55 1.89498 0.00006 -0.00032 0.00056 0.00028 1.89526 A56 1.97052 -0.00113 -0.00011 0.00144 0.00133 1.97185 A57 1.94515 0.00161 -0.00028 0.00231 0.00204 1.94719 A58 1.85061 -0.00039 -0.00017 0.00012 -0.00005 1.85056 A59 1.89347 -0.00066 -0.00006 -0.00148 -0.00155 1.89192 A60 1.89837 0.00028 0.00046 -0.00246 -0.00199 1.89638 A61 1.90414 0.00032 0.00020 -0.00006 0.00014 1.90428 A62 1.89383 -0.00201 0.00200 0.00003 0.00205 1.89588 A63 1.92026 0.00037 -0.00072 0.00282 0.00213 1.92239 A64 1.93447 0.00065 -0.00021 -0.00187 -0.00212 1.93235 A65 1.80863 0.00117 0.00032 -0.00115 -0.00102 1.80761 A66 1.93580 0.00032 -0.00118 0.00107 -0.00000 1.93579 A67 1.96601 -0.00055 -0.00009 -0.00077 -0.00079 1.96522 A68 1.89175 0.00037 -0.00190 -0.00024 -0.00198 1.88977 A69 1.94966 0.00035 -0.00069 0.00126 0.00066 1.95032 A70 1.94882 -0.00072 -0.00013 -0.00749 -0.00769 1.94113 A71 1.80205 -0.00050 0.00112 0.00245 0.00321 1.80525 A72 1.94611 0.00011 0.00144 -0.00099 0.00045 1.94656 A73 1.92041 0.00043 0.00026 0.00573 0.00609 1.92649 A74 1.93478 0.00007 0.00009 0.00150 0.00159 1.93637 A75 1.84743 0.00035 -0.00036 0.00144 0.00108 1.84851 A76 1.96434 -0.00023 0.00006 -0.00064 -0.00058 1.96376 A77 1.92858 -0.00017 0.00003 0.00031 0.00034 1.92892 A78 1.90061 -0.00018 0.00018 -0.00185 -0.00166 1.89894 A79 1.88723 0.00016 -0.00003 -0.00071 -0.00073 1.88650 A80 1.83875 -0.00049 0.00038 -0.00291 -0.00253 1.83622 A81 1.93329 -0.00038 -0.00010 -0.00108 -0.00118 1.93211 A82 1.94944 0.00026 0.00025 0.00048 0.00072 1.95016 A83 1.94764 0.00079 -0.00000 0.00069 0.00068 1.94832 A84 1.90383 -0.00006 -0.00039 0.00185 0.00147 1.90530 A85 1.89114 -0.00010 -0.00013 0.00095 0.00082 1.89197 A86 1.97493 -0.00092 -0.00037 -0.00070 -0.00109 1.97384 A87 1.96439 0.00062 0.00022 0.00056 0.00078 1.96517 A88 1.80914 0.00020 -0.00003 0.00030 0.00027 1.80942 A89 1.98137 0.00044 0.00015 0.00127 0.00142 1.98279 A90 1.88146 0.00008 -0.00013 -0.00040 -0.00052 1.88094 A91 1.83609 -0.00043 0.00017 -0.00124 -0.00107 1.83502 A92 2.15352 -0.00088 0.00016 -0.00025 -0.00010 2.15343 A93 1.99512 0.00052 0.00026 -0.00023 0.00002 1.99514 A94 2.13139 0.00039 -0.00049 0.00088 0.00039 2.13178 A95 2.14425 0.00073 -0.00030 0.00075 0.00044 2.14469 A96 2.14528 -0.00129 0.00023 -0.00134 -0.00113 2.14415 A97 1.99359 0.00056 0.00007 0.00048 0.00054 1.99413 A98 2.10214 -0.00001 0.00000 0.00004 0.00004 2.10218 A99 2.21820 -0.00009 0.00005 0.00029 0.00034 2.21855 A100 1.96285 0.00010 -0.00006 -0.00033 -0.00039 1.96246 A101 2.15789 0.00013 -0.00005 0.00030 0.00026 2.15815 A102 1.99654 0.00016 -0.00008 0.00007 -0.00002 1.99653 A103 2.12869 -0.00029 0.00013 -0.00034 -0.00021 2.12847 A104 2.09574 -0.00020 0.00006 -0.00017 -0.00012 2.09563 A105 2.06339 0.00034 -0.00020 0.00064 0.00044 2.06384 A106 2.12391 -0.00013 0.00013 -0.00043 -0.00030 2.12361 D1 -2.10682 -0.00207 -0.00758 -0.04319 -0.05076 -2.15758 D2 -0.27536 0.00069 -0.00747 -0.03350 -0.04098 -0.31634 D3 1.99959 -0.00051 -0.00668 -0.03424 -0.04092 1.95867 D4 -2.90235 0.00053 -0.00758 -0.01646 -0.02406 -2.92641 D5 1.51343 -0.00038 -0.00727 -0.02011 -0.02739 1.48605 D6 -0.78084 -0.00005 -0.00928 -0.02322 -0.03248 -0.81332 D7 0.99290 -0.00116 -0.02420 -0.08403 -0.10823 0.88467 D8 2.79142 -0.00084 -0.02447 -0.08310 -0.10757 2.68384 D9 -1.21622 -0.00099 -0.02340 -0.08270 -0.10608 -1.32230 D10 -2.63434 -0.00049 0.01798 0.08056 0.09854 -2.53580 D11 1.70876 0.00249 0.01680 0.07860 0.09540 1.80416 D12 -0.51403 0.00063 0.01792 0.08073 0.09865 -0.41538 D13 -0.65990 -0.00109 -0.00233 -0.00127 -0.00361 -0.66352 D14 1.27118 -0.00153 -0.00126 -0.00052 -0.00178 1.26940 D15 -2.76857 -0.00180 -0.00179 -0.00475 -0.00653 -2.77510 D16 1.43099 -0.00026 0.01135 0.02062 0.03198 1.46297 D17 -0.42823 -0.00153 0.00971 0.01070 0.02041 -0.40783 D18 -2.65571 0.00000 0.01002 0.01800 0.02802 -2.62769 D19 2.86487 0.00009 -0.00006 -0.00246 -0.00252 2.86235 D20 0.77855 -0.00022 0.00029 -0.00396 -0.00366 0.77489 D21 -1.33021 0.00019 -0.00029 -0.00166 -0.00196 -1.33217 D22 -2.71496 0.00070 -0.00301 -0.01021 -0.01321 -2.72817 D23 -0.60331 -0.00024 -0.00299 -0.00900 -0.01200 -0.61531 D24 1.53284 -0.00047 -0.00347 -0.00916 -0.01263 1.52021 D25 -1.29849 -0.00032 0.00026 -0.00827 -0.00801 -1.30650 D26 0.83780 -0.00080 -0.00012 -0.00741 -0.00753 0.83028 D27 2.90774 0.00023 -0.00014 -0.00615 -0.00629 2.90145 D28 -2.33687 0.00001 0.02344 0.10858 0.13213 -2.20474 D29 -0.36932 0.00051 0.02452 0.10870 0.13313 -0.23619 D30 1.81672 0.00053 0.02372 0.10841 0.13213 1.94884 D31 -2.64053 0.00014 -0.01159 -0.03259 -0.04432 -2.68485 D32 1.66872 0.00034 -0.01145 -0.03607 -0.04738 1.62134 D33 -0.49016 0.00006 -0.01118 -0.03893 -0.05011 -0.54027 D34 -1.13885 0.00005 0.00256 0.00849 0.01104 -1.12781 D35 3.05257 -0.00000 0.00268 0.00643 0.00911 3.06167 D36 0.99459 -0.00029 0.00290 0.00673 0.00964 1.00423 D37 3.09348 -0.00034 -0.00006 -0.00774 -0.00780 3.08568 D38 -1.08110 0.00011 0.00011 -0.00926 -0.00915 -1.09025 D39 1.02877 -0.00011 0.00004 -0.00847 -0.00843 1.02034 D40 -3.00783 -0.00057 0.00347 -0.00422 -0.00076 -3.00859 D41 0.05003 -0.00017 0.00249 0.00100 0.00350 0.05353 D42 -2.26907 -0.00010 0.01157 0.02964 0.04124 -2.22783 D43 -0.04568 -0.00002 0.01109 0.03221 0.04342 -0.00226 D44 2.00090 -0.00002 0.01183 0.03157 0.04342 2.04432 D45 2.44404 0.00012 -0.01331 -0.03135 -0.04468 2.39936 D46 0.31519 -0.00023 -0.01376 -0.03377 -0.04767 0.26752 D47 -1.73948 0.00027 -0.01416 -0.03249 -0.04663 -1.78611 D48 -3.10788 -0.00307 0.00249 -0.01151 -0.00904 -3.11692 D49 1.00285 0.00130 0.00209 -0.00932 -0.00724 0.99561 D50 -1.09818 -0.00019 0.00269 -0.01328 -0.01059 -1.10877 D51 -0.89545 0.00008 -0.00186 0.00798 0.00613 -0.88932 D52 1.37984 0.00044 -0.00179 0.00966 0.00787 1.38771 D53 -2.92860 0.00032 -0.00151 0.00862 0.00711 -2.92149 D54 1.12036 0.00026 -0.00787 0.01133 0.00336 1.12372 D55 -1.02362 0.00068 -0.00850 0.00626 -0.00214 -1.02577 D56 -3.09576 0.00041 -0.00808 0.00672 -0.00135 -3.09711 D57 -1.89620 0.00011 -0.01034 -0.00317 -0.01362 -1.90982 D58 2.24300 0.00053 -0.01097 -0.00824 -0.01912 2.22388 D59 0.17086 0.00027 -0.01055 -0.00778 -0.01833 0.15253 D60 0.10977 0.00021 -0.00067 0.00237 0.00170 0.11147 D61 -3.04419 -0.00013 -0.00013 -0.00749 -0.00762 -3.05182 D62 3.12559 0.00025 0.00190 0.01680 0.01870 -3.13889 D63 -0.02837 -0.00010 0.00244 0.00694 0.00938 -0.01899 D64 3.05130 0.00026 0.00104 0.00718 0.00822 3.05953 D65 -0.10210 0.00035 0.00080 0.01042 0.01122 -0.09088 D66 0.03740 -0.00007 -0.00140 -0.00786 -0.00925 0.02815 D67 -3.11600 0.00001 -0.00164 -0.00462 -0.00625 -3.12225 D68 -3.14046 -0.00018 -0.00142 -0.01260 -0.01402 3.12871 D69 0.01351 0.00015 -0.00195 -0.00276 -0.00471 0.00880 D70 -0.03070 0.00001 -0.00163 -0.00657 -0.00819 -0.03889 D71 3.12327 0.00034 -0.00216 0.00328 0.00112 3.12439 D72 3.13769 -0.00005 0.00024 0.00140 0.00163 3.13932 D73 -0.00441 -0.00003 0.00025 -0.00097 -0.00072 -0.00513 D74 0.02822 -0.00025 0.00044 -0.00471 -0.00426 0.02396 D75 -3.11388 -0.00022 0.00046 -0.00707 -0.00661 -3.12050 D76 1.20074 -0.00008 0.00093 -0.04904 -0.04797 1.15277 D77 -3.01001 0.00006 0.00319 -0.04413 -0.04107 -3.05108 D78 -0.90484 0.00007 0.00209 -0.04515 -0.04306 -0.94790 D79 -2.99737 -0.00015 0.00058 -0.04913 -0.04842 -3.04578 D80 -0.92494 -0.00000 0.00283 -0.04422 -0.04152 -0.96645 D81 1.18024 0.00001 0.00174 -0.04524 -0.04351 1.13673 D82 -0.88029 -0.00025 0.00081 -0.04918 -0.04823 -0.92853 D83 1.19214 -0.00010 0.00307 -0.04427 -0.04133 1.15080 D84 -2.98587 -0.00009 0.00197 -0.04529 -0.04333 -3.02920 D85 -0.88392 0.00149 -0.00187 0.01211 0.01024 -0.87369 D86 -3.04889 0.00068 -0.00138 0.00923 0.00784 -3.04105 D87 1.16511 0.00051 -0.00185 0.01152 0.00968 1.17479 D88 1.14348 0.00028 -0.00153 0.00984 0.00830 1.15178 D89 -1.02149 -0.00053 -0.00105 0.00696 0.00591 -1.01558 D90 -3.09067 -0.00070 -0.00151 0.00925 0.00774 -3.08293 D91 -3.01901 0.00110 -0.00164 0.01318 0.01154 -3.00747 D92 1.09921 0.00029 -0.00115 0.01030 0.00914 1.10835 D93 -0.96998 0.00012 -0.00161 0.01260 0.01098 -0.95900 D94 1.80436 0.00036 -0.00358 -0.01428 -0.01788 1.78648 D95 -0.23621 0.00024 -0.00378 -0.01696 -0.02072 -0.25692 D96 -2.35004 0.00004 -0.00326 -0.01591 -0.01917 -2.36920 D97 -2.32381 0.00071 -0.00268 -0.00583 -0.00852 -2.33233 D98 1.91881 0.00059 -0.00288 -0.00850 -0.01136 1.90745 D99 -0.19501 0.00039 -0.00236 -0.00746 -0.00981 -0.20483 D100 -0.27250 0.00054 -0.00371 -0.00865 -0.01233 -0.28483 D101 -2.31306 0.00043 -0.00392 -0.01132 -0.01517 -2.32823 D102 1.85629 0.00022 -0.00339 -0.01027 -0.01362 1.84267 D103 -2.51500 0.00047 0.01173 0.01888 0.03065 -2.48435 D104 -0.44503 0.00078 0.01065 0.02146 0.03214 -0.41289 D105 1.61618 0.00105 0.01225 0.02914 0.04138 1.65757 D106 1.66897 -0.00054 0.01066 0.01174 0.02240 1.69138 D107 -2.54424 -0.00023 0.00958 0.01432 0.02389 -2.52034 D108 -0.48302 0.00004 0.01118 0.02199 0.03313 -0.44989 D109 -0.44455 -0.00045 0.01174 0.01364 0.02534 -0.41921 D110 1.62543 -0.00014 0.01066 0.01622 0.02683 1.65226 D111 -2.59654 0.00013 0.01226 0.02389 0.03607 -2.56047 D112 3.03922 0.00015 0.00027 -0.00441 -0.00414 3.03508 D113 -1.20141 0.00052 -0.00009 -0.00152 -0.00161 -1.20303 D114 0.86904 0.00051 0.00000 -0.00333 -0.00332 0.86572 D115 -1.06394 -0.00066 -0.00011 -0.00205 -0.00216 -1.06610 D116 0.97862 -0.00029 -0.00047 0.00084 0.00036 0.97898 D117 3.04908 -0.00030 -0.00038 -0.00097 -0.00135 3.04773 D118 1.00159 -0.00052 0.00052 -0.00587 -0.00536 0.99624 D119 3.04415 -0.00015 0.00016 -0.00298 -0.00283 3.04132 D120 -1.16858 -0.00016 0.00025 -0.00480 -0.00454 -1.17312 D121 0.40921 0.00158 -0.00830 -0.00150 -0.00980 0.39941 D122 -1.62006 0.00126 -0.00638 -0.00317 -0.00959 -1.62964 D123 2.58404 0.00121 -0.00877 -0.00607 -0.01481 2.56924 D124 2.43114 0.00004 -0.00614 -0.00080 -0.00701 2.42413 D125 0.40188 -0.00028 -0.00422 -0.00247 -0.00680 0.39508 D126 -1.67720 -0.00033 -0.00661 -0.00537 -0.01202 -1.68922 D127 -1.75868 0.00086 -0.00740 -0.00062 -0.00806 -1.76675 D128 2.49524 0.00054 -0.00549 -0.00230 -0.00785 2.48739 D129 0.41615 0.00049 -0.00788 -0.00520 -0.01307 0.40308 D130 -2.97514 -0.00006 0.00060 -0.00502 -0.00443 -2.97956 D131 1.20886 0.00026 0.00049 -0.00230 -0.00181 1.20705 D132 -0.88005 -0.00006 0.00090 -0.00513 -0.00423 -0.88428 D133 1.21222 -0.00027 0.00068 -0.00785 -0.00717 1.20506 D134 -0.88696 0.00005 0.00057 -0.00513 -0.00456 -0.89151 D135 -2.97587 -0.00027 0.00099 -0.00796 -0.00697 -2.98284 D136 -0.86636 -0.00005 0.00046 -0.00535 -0.00490 -0.87126 D137 -2.96554 0.00027 0.00035 -0.00263 -0.00229 -2.96783 D138 1.22873 -0.00006 0.00076 -0.00546 -0.00470 1.22403 D139 -1.22326 0.00044 0.00012 0.00349 0.00361 -1.21964 D140 2.79322 -0.00001 0.00002 0.00217 0.00219 2.79540 D141 0.76671 0.00022 -0.00019 0.00323 0.00303 0.76975 D142 0.81949 0.00009 0.00053 -0.00038 0.00014 0.81963 D143 -1.44722 -0.00036 0.00043 -0.00171 -0.00128 -1.44851 D144 2.80946 -0.00013 0.00021 -0.00065 -0.00044 2.80902 D145 2.91588 0.00043 -0.00004 0.00296 0.00292 2.91880 D146 0.64916 -0.00002 -0.00014 0.00163 0.00150 0.65066 D147 -1.37734 0.00021 -0.00035 0.00269 0.00234 -1.37500 D148 0.23424 0.00033 -0.00188 0.00139 -0.00049 0.23375 D149 -2.98989 0.00066 -0.00281 0.00648 0.00368 -2.98621 D150 2.50624 0.00000 -0.00207 0.00206 -0.00001 2.50623 D151 -0.71789 0.00033 -0.00300 0.00716 0.00415 -0.71374 D152 -1.72391 0.00006 -0.00204 0.00147 -0.00057 -1.72448 D153 1.33514 0.00038 -0.00297 0.00657 0.00360 1.33874 D154 -3.13205 -0.00012 0.00104 -0.00192 -0.00088 -3.13293 D155 -0.00828 0.00006 0.00042 0.00067 0.00108 -0.00720 D156 0.01009 -0.00015 0.00103 0.00064 0.00166 0.01176 D157 3.13386 0.00003 0.00040 0.00323 0.00362 3.13748 D158 -0.02721 0.00020 -0.00048 0.00368 0.00320 -0.02401 D159 3.13284 0.00001 0.00017 0.00100 0.00116 3.13401 D160 3.12706 0.00010 -0.00022 0.00020 -0.00002 3.12704 D161 0.00393 -0.00009 0.00043 -0.00249 -0.00206 0.00187 Item Value Threshold Converged? Maximum Force 0.006699 0.002500 NO RMS Force 0.001008 0.001667 YES Maximum Displacement 0.375155 0.010000 NO RMS Displacement 0.092821 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.079872 -0.690569 -2.074027 2 15 0 -2.124069 -2.190188 -0.627921 3 8 0 -1.376913 -0.797731 -1.059723 4 8 0 0.935866 0.075669 -1.110116 5 8 0 -3.649002 -1.698165 -0.514191 6 8 0 0.526662 -2.171178 -2.106567 7 8 0 -1.634118 -2.513553 0.844578 8 8 0 -3.176751 -0.781681 2.228268 9 8 0 4.652917 3.786251 0.576880 10 8 0 3.517211 3.621829 -1.781744 11 8 0 -4.291631 2.353819 0.627595 12 8 0 -5.530576 0.186656 3.185388 13 8 0 -6.781587 0.608594 -1.482743 14 8 0 3.164941 0.941316 0.486075 15 8 0 -5.489411 -0.840151 0.347026 16 8 0 -0.413898 -0.028816 -3.349058 17 8 0 -1.926751 -3.274234 -1.612206 18 8 0 -7.480202 2.136068 0.007994 19 8 0 5.417348 -0.147426 -1.147844 20 8 0 7.653271 -3.011998 1.628917 21 7 0 5.347062 0.293510 1.116088 22 7 0 6.514333 -1.552081 0.284885 23 6 0 2.146548 0.632283 -1.677213 24 6 0 -4.162999 -0.477636 -0.021168 25 6 0 4.415437 1.419443 0.933478 26 6 0 2.731459 1.623510 -0.691510 27 6 0 -3.405595 0.144471 1.167424 28 6 0 4.883388 2.534046 -0.033272 29 6 0 3.954698 2.360705 -1.266076 30 6 0 -4.192538 1.381080 1.653414 31 6 0 -5.636667 0.994989 2.008736 32 6 0 -6.311115 0.210845 0.868924 33 6 0 -6.896928 1.112631 -0.240157 34 6 0 5.730656 -0.454722 -0.006350 35 6 0 6.961486 -2.012707 1.546394 36 6 0 5.728600 -0.092378 2.387389 37 6 0 6.503246 -1.167577 2.641571 38 1 0 -0.160168 -2.849268 -2.298147 39 1 0 -2.157057 -2.031122 1.550169 40 1 0 -4.022154 -0.917836 2.703034 41 1 0 4.125576 4.294211 -0.072611 42 1 0 4.129941 3.898349 -2.480370 43 1 0 -3.404182 2.684828 0.416930 44 1 0 -6.419808 -0.049964 3.492460 45 1 0 -6.376548 -0.281147 -1.413374 46 1 0 6.786382 -2.111941 -0.517474 47 1 0 1.906097 1.144483 -2.614926 48 1 0 2.861465 -0.175456 -1.858589 49 1 0 -4.178213 0.247902 -0.843280 50 1 0 4.308449 1.866033 1.926882 51 1 0 1.966628 2.367349 -0.426414 52 1 0 -2.415452 0.461853 0.824307 53 1 0 5.943975 2.414364 -0.284549 54 1 0 4.451728 1.771110 -2.035551 55 1 0 -3.711655 1.772956 2.559428 56 1 0 -6.217082 1.904943 2.192894 57 1 0 -7.173478 -0.319931 1.292065 58 1 0 5.359116 0.550410 3.181098 59 1 0 6.788718 -1.436820 3.650679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1593902 0.0381577 0.0369416 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4986.4660247402 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21477509 A.U. after 13 cycles Convg = 0.7923D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005869792 RMS 0.000894075 Step number 28 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 4.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00294 0.00407 0.00495 0.00687 Eigenvalues --- 0.00865 0.00950 0.00994 0.01150 0.01315 Eigenvalues --- 0.01331 0.01384 0.01408 0.01488 0.02009 Eigenvalues --- 0.02278 0.02473 0.02593 0.02634 0.02665 Eigenvalues --- 0.02684 0.02738 0.02798 0.02839 0.02924 Eigenvalues --- 0.03247 0.03373 0.03418 0.03570 0.03765 Eigenvalues --- 0.04160 0.04227 0.04458 0.04806 0.04868 Eigenvalues --- 0.04998 0.05119 0.05191 0.05276 0.05362 Eigenvalues --- 0.05432 0.05459 0.05504 0.05643 0.05772 Eigenvalues --- 0.05819 0.05828 0.05939 0.06276 0.06373 Eigenvalues --- 0.06546 0.06711 0.07035 0.07087 0.07247 Eigenvalues --- 0.07536 0.07619 0.08186 0.08557 0.08801 Eigenvalues --- 0.10432 0.10853 0.11422 0.11590 0.12581 Eigenvalues --- 0.13424 0.13846 0.14236 0.14439 0.14913 Eigenvalues --- 0.15279 0.15440 0.15762 0.15919 0.15962 Eigenvalues --- 0.15998 0.16007 0.16030 0.16061 0.16151 Eigenvalues --- 0.16205 0.16401 0.16478 0.16682 0.16868 Eigenvalues --- 0.17372 0.17838 0.18309 0.18614 0.19950 Eigenvalues --- 0.20328 0.20856 0.21221 0.21500 0.21703 Eigenvalues --- 0.22399 0.22471 0.23025 0.23683 0.23863 Eigenvalues --- 0.24494 0.24654 0.24839 0.24949 0.25070 Eigenvalues --- 0.25413 0.25822 0.25997 0.26167 0.26814 Eigenvalues --- 0.26963 0.27642 0.27746 0.28033 0.28837 Eigenvalues --- 0.30350 0.33622 0.33778 0.33960 0.34064 Eigenvalues --- 0.34284 0.34332 0.34420 0.34434 0.34448 Eigenvalues --- 0.34572 0.34839 0.36568 0.37412 0.37523 Eigenvalues --- 0.38231 0.38590 0.39099 0.41180 0.41329 Eigenvalues --- 0.41625 0.41771 0.42799 0.45288 0.48495 Eigenvalues --- 0.48702 0.49732 0.51202 0.51259 0.51290 Eigenvalues --- 0.51439 0.51469 0.51697 0.52874 0.54897 Eigenvalues --- 0.55838 0.57314 0.61032 0.61838 0.62973 Eigenvalues --- 0.67118 0.73560 0.76739 0.79105 0.82161 Eigenvalues --- 0.91431 0.92798 0.93158 0.94244 0.94769 Eigenvalues --- 0.95091 0.96420 0.97930 1.00514 1.02477 Eigenvalues --- 1.111271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.544 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23181 -0.23181 Cosine: 0.992 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.12013723 RMS(Int)= 0.00143469 Iteration 2 RMS(Cart)= 0.00612008 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00001541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11811 0.00255 0.00264 0.00650 0.00915 3.12726 R2 3.01645 0.00256 0.00042 0.00461 0.00503 3.02147 R3 3.02424 -0.00062 -0.00065 -0.00174 -0.00239 3.02185 R4 2.78707 -0.00081 -0.00001 -0.00053 -0.00054 2.78653 R5 3.09571 0.00006 -0.00069 0.00086 0.00017 3.09588 R6 3.03561 0.00089 -0.00008 0.00371 0.00362 3.03923 R7 2.99560 -0.00122 -0.00006 -0.00301 -0.00307 2.99253 R8 2.79201 -0.00006 0.00095 0.00133 0.00228 2.79429 R9 2.73663 -0.00019 0.00019 -0.00037 -0.00018 2.73645 R10 2.67044 0.00038 0.00088 0.00515 0.00603 2.67647 R11 1.85948 0.00159 0.00142 0.00499 0.00641 1.86589 R12 1.89356 -0.00546 -0.00044 -0.00795 -0.00839 1.88518 R13 2.69610 -0.00148 -0.00018 -0.00339 -0.00358 2.69252 R14 1.85024 0.00015 0.00012 0.00142 0.00155 1.85179 R15 2.66808 0.00081 -0.00075 0.00175 0.00100 2.66908 R16 1.84957 -0.00084 0.00049 -0.00085 -0.00037 1.84920 R17 2.70419 -0.00089 0.00073 -0.00101 -0.00028 2.70391 R18 1.83214 0.00018 0.00041 0.00084 0.00125 1.83338 R19 2.67805 0.00029 -0.00011 -0.00010 -0.00020 2.67784 R20 1.83363 0.00011 -0.00003 0.00002 -0.00001 1.83362 R21 2.70513 0.00111 0.00022 0.00406 0.00427 2.70940 R22 1.83315 0.00009 0.00001 0.00013 0.00014 1.83329 R23 2.54333 -0.00085 0.00024 -0.00025 -0.00001 2.54333 R24 1.85204 -0.00185 -0.00003 -0.00237 -0.00241 1.84963 R25 2.66747 -0.00002 -0.00088 -0.00049 -0.00137 2.66610 R26 2.69907 0.00107 0.00035 0.00351 0.00385 2.70292 R27 2.69003 0.00056 0.00023 0.00316 0.00339 2.69342 R28 2.70710 -0.00044 -0.00047 -0.00216 -0.00263 2.70447 R29 2.27491 0.00041 -0.00001 0.00046 0.00044 2.27536 R30 2.31104 0.00053 0.00031 0.00159 0.00191 2.31295 R31 2.30202 0.00005 -0.00001 0.00025 0.00024 2.30227 R32 2.78310 0.00067 0.00122 0.00128 0.00250 2.78560 R33 2.65024 -0.00182 -0.00041 -0.00490 -0.00531 2.64493 R34 2.61212 -0.00002 -0.00028 -0.00015 -0.00042 2.61170 R35 2.60698 -0.00099 -0.00015 -0.00165 -0.00180 2.60518 R36 2.67483 -0.00070 0.00026 -0.00072 -0.00045 2.67438 R37 1.91901 -0.00096 0.00001 -0.00161 -0.00160 1.91741 R38 2.86358 -0.00008 0.00064 -0.00050 0.00014 2.86373 R39 2.06963 0.00000 0.00010 -0.00014 -0.00004 2.06960 R40 2.06702 -0.00012 -0.00041 -0.00068 -0.00109 2.06594 R41 2.91130 -0.00277 -0.00013 -0.00501 -0.00514 2.90616 R42 2.07225 -0.00004 -0.00002 -0.00069 -0.00071 2.07154 R43 2.92507 -0.00008 -0.00005 -0.00232 -0.00237 2.92270 R44 2.06814 -0.00005 -0.00003 -0.00033 -0.00036 2.06779 R45 2.90913 -0.00025 0.00022 -0.00111 -0.00090 2.90823 R46 2.07744 -0.00034 -0.00026 -0.00092 -0.00118 2.07627 R47 2.91819 0.00005 0.00024 0.00131 0.00156 2.91974 R48 2.06909 -0.00044 0.00011 -0.00080 -0.00070 2.06840 R49 2.93505 0.00001 0.00099 -0.00016 0.00085 2.93590 R50 2.07208 0.00009 0.00029 -0.00062 -0.00032 2.07176 R51 2.05863 0.00021 0.00005 0.00198 0.00202 2.06066 R52 2.90356 -0.00023 -0.00025 -0.00253 -0.00278 2.90078 R53 2.07498 0.00003 0.00006 0.00026 0.00033 2.07531 R54 2.90854 -0.00020 -0.00023 -0.00144 -0.00167 2.90687 R55 2.06907 -0.00011 -0.00002 -0.00057 -0.00058 2.06848 R56 2.91928 -0.00044 -0.00011 -0.00197 -0.00208 2.91720 R57 2.07392 0.00018 0.00007 0.00079 0.00086 2.07477 R58 2.75384 -0.00161 -0.00012 -0.00299 -0.00311 2.75073 R59 2.54990 -0.00004 0.00008 0.00029 0.00036 2.55026 R60 2.05248 -0.00100 0.00001 -0.00206 -0.00205 2.05043 R61 2.04605 -0.00078 0.00002 -0.00159 -0.00157 2.04447 A1 1.73166 -0.00162 -0.00062 -0.01119 -0.01185 1.71981 A2 1.82382 0.00049 0.00039 0.00413 0.00457 1.82839 A3 1.96334 0.00065 -0.00070 0.00453 0.00378 1.96712 A4 1.78771 0.00276 0.00223 0.01843 0.02068 1.80839 A5 2.03844 -0.00062 -0.00131 -0.00619 -0.00751 2.03093 A6 2.07530 -0.00151 0.00016 -0.00882 -0.00865 2.06665 A7 1.76326 0.00150 0.00263 0.00500 0.00763 1.77089 A8 1.85175 -0.00042 -0.00053 -0.00056 -0.00110 1.85065 A9 1.96834 -0.00052 -0.00032 -0.00058 -0.00090 1.96744 A10 1.86515 -0.00276 -0.00011 -0.00191 -0.00202 1.86313 A11 1.98087 0.00035 -0.00120 -0.00182 -0.00302 1.97785 A12 2.01295 0.00169 -0.00010 0.00041 0.00030 2.01325 A13 2.18432 0.00381 0.00175 0.01797 0.01972 2.20404 A14 2.07147 0.00042 -0.00054 -0.00171 -0.00225 2.06922 A15 2.25820 -0.00587 -0.00042 -0.00607 -0.00649 2.25171 A16 1.95732 -0.00099 -0.00234 -0.01107 -0.01341 1.94391 A17 1.97641 -0.00222 -0.00101 -0.00792 -0.00893 1.96748 A18 1.88844 -0.00235 -0.00007 -0.00851 -0.00858 1.87986 A19 1.83534 0.00101 -0.00114 0.00325 0.00210 1.83744 A20 1.89422 -0.00042 -0.00032 -0.00288 -0.00321 1.89101 A21 1.90430 0.00001 -0.00015 -0.00072 -0.00088 1.90343 A22 1.90710 -0.00032 0.00034 0.00040 0.00075 1.90784 A23 1.88606 0.00011 -0.00008 0.00250 0.00242 1.88848 A24 1.94809 0.00053 0.00113 0.00127 0.00228 1.95037 A25 2.02848 -0.00056 0.00087 0.00307 0.00390 2.03238 A26 2.07335 0.00218 0.00057 0.00609 0.00662 2.07997 A27 2.09679 -0.00165 -0.00022 -0.00474 -0.00500 2.09178 A28 2.10790 -0.00053 0.00006 -0.00047 -0.00044 2.10746 A29 2.24780 -0.00016 -0.00008 -0.00133 -0.00142 2.24638 A30 2.00857 0.00011 0.00015 0.00076 0.00089 2.00947 A31 2.02655 0.00006 -0.00004 0.00078 0.00071 2.02726 A32 1.89588 -0.00040 0.00062 -0.00091 -0.00030 1.89558 A33 1.90869 0.00002 -0.00046 -0.00210 -0.00256 1.90612 A34 1.90447 0.00027 -0.00021 0.00166 0.00145 1.90592 A35 1.91322 -0.00011 0.00014 -0.00310 -0.00297 1.91025 A36 1.91625 0.00024 -0.00009 0.00423 0.00414 1.92039 A37 1.92504 -0.00002 0.00001 0.00020 0.00021 1.92525 A38 1.78156 0.00157 -0.00055 0.00077 0.00023 1.78179 A39 2.02542 -0.00484 -0.00038 -0.00788 -0.00824 2.01718 A40 1.89119 0.00209 -0.00013 0.00244 0.00231 1.89350 A41 1.94054 0.00060 0.00070 0.00188 0.00255 1.94310 A42 1.92781 -0.00021 0.00016 0.00017 0.00033 1.92814 A43 1.89447 0.00091 0.00017 0.00264 0.00280 1.89727 A44 1.91850 0.00006 0.00192 0.00136 0.00331 1.92180 A45 1.88996 -0.00064 0.00021 -0.00084 -0.00069 1.88927 A46 1.91699 0.00019 -0.00145 -0.00242 -0.00385 1.91313 A47 2.02274 0.00083 -0.00076 -0.00010 -0.00084 2.02190 A48 1.83512 -0.00044 -0.00065 0.00098 0.00033 1.83545 A49 1.87825 0.00002 0.00057 0.00087 0.00144 1.87969 A50 1.91880 0.00047 0.00136 0.00570 0.00707 1.92587 A51 1.87055 -0.00040 0.00080 -0.00199 -0.00126 1.86928 A52 1.91294 -0.00028 -0.00145 -0.00508 -0.00651 1.90643 A53 1.95754 0.00043 -0.00050 0.00260 0.00212 1.95966 A54 1.90807 -0.00011 -0.00032 0.00000 -0.00032 1.90775 A55 1.89526 -0.00013 0.00007 -0.00154 -0.00148 1.89378 A56 1.97185 -0.00122 0.00031 -0.00168 -0.00136 1.97049 A57 1.94719 0.00131 0.00047 0.00143 0.00190 1.94909 A58 1.85056 -0.00011 -0.00001 0.00223 0.00220 1.85276 A59 1.89192 -0.00019 -0.00036 -0.00078 -0.00115 1.89077 A60 1.89638 0.00013 -0.00046 -0.00291 -0.00337 1.89302 A61 1.90428 0.00009 0.00003 0.00177 0.00179 1.90607 A62 1.89588 -0.00066 0.00048 -0.00481 -0.00434 1.89154 A63 1.92239 0.00007 0.00049 0.00113 0.00164 1.92403 A64 1.93235 -0.00012 -0.00049 -0.00510 -0.00558 1.92677 A65 1.80761 0.00064 -0.00024 0.00204 0.00177 1.80939 A66 1.93579 0.00018 -0.00000 0.00748 0.00749 1.94328 A67 1.96522 -0.00009 -0.00018 -0.00038 -0.00058 1.96464 A68 1.88977 -0.00021 -0.00046 -0.00064 -0.00107 1.88870 A69 1.95032 0.00004 0.00015 -0.00152 -0.00136 1.94895 A70 1.94113 0.00017 -0.00178 0.00093 -0.00086 1.94026 A71 1.80525 0.00006 0.00074 0.00096 0.00165 1.80691 A72 1.94656 -0.00005 0.00011 -0.00247 -0.00238 1.94418 A73 1.92649 -0.00001 0.00141 0.00260 0.00403 1.93053 A74 1.93637 -0.00031 0.00037 -0.00089 -0.00051 1.93586 A75 1.84851 0.00042 0.00025 0.00485 0.00510 1.85360 A76 1.96376 -0.00012 -0.00013 -0.00083 -0.00097 1.96279 A77 1.92892 -0.00013 0.00008 -0.00256 -0.00249 1.92643 A78 1.89894 0.00005 -0.00039 -0.00146 -0.00185 1.89710 A79 1.88650 0.00011 -0.00017 0.00100 0.00083 1.88733 A80 1.83622 -0.00014 -0.00059 -0.00355 -0.00413 1.83209 A81 1.93211 -0.00025 -0.00027 0.00006 -0.00021 1.93190 A82 1.95016 0.00003 0.00017 -0.00260 -0.00243 1.94773 A83 1.94832 0.00038 0.00016 0.00066 0.00080 1.94912 A84 1.90530 -0.00008 0.00034 0.00270 0.00303 1.90833 A85 1.89197 0.00007 0.00019 0.00259 0.00278 1.89475 A86 1.97384 -0.00056 -0.00025 0.00155 0.00127 1.97512 A87 1.96517 0.00055 0.00018 -0.00009 0.00010 1.96528 A88 1.80942 0.00008 0.00006 0.00106 0.00113 1.81054 A89 1.98279 0.00007 0.00033 -0.00119 -0.00085 1.98194 A90 1.88094 0.00003 -0.00012 0.00070 0.00058 1.88152 A91 1.83502 -0.00017 -0.00025 -0.00206 -0.00232 1.83270 A92 2.15343 -0.00085 -0.00002 -0.00233 -0.00236 2.15106 A93 1.99514 0.00060 0.00001 0.00066 0.00065 1.99579 A94 2.13178 0.00027 0.00009 0.00221 0.00229 2.13406 A95 2.14469 0.00042 0.00010 0.00029 0.00037 2.14506 A96 2.14415 -0.00105 -0.00026 -0.00196 -0.00224 2.14192 A97 1.99413 0.00063 0.00013 0.00185 0.00198 1.99611 A98 2.10218 -0.00009 0.00001 -0.00043 -0.00042 2.10176 A99 2.21855 -0.00005 0.00008 -0.00028 -0.00021 2.21834 A100 1.96246 0.00014 -0.00009 0.00072 0.00063 1.96309 A101 2.15815 0.00009 0.00006 -0.00018 -0.00012 2.15803 A102 1.99653 0.00019 -0.00000 0.00164 0.00163 1.99815 A103 2.12847 -0.00028 -0.00005 -0.00142 -0.00148 2.12699 A104 2.09563 -0.00017 -0.00003 -0.00047 -0.00050 2.09513 A105 2.06384 0.00028 0.00010 0.00184 0.00194 2.06578 A106 2.12361 -0.00011 -0.00007 -0.00132 -0.00140 2.12221 D1 -2.15758 -0.00145 -0.01177 -0.04315 -0.05491 -2.21248 D2 -0.31634 0.00109 -0.00950 -0.02613 -0.03564 -0.35198 D3 1.95867 -0.00003 -0.00949 -0.03117 -0.04065 1.91802 D4 -2.92641 0.00081 -0.00558 0.01807 0.01241 -2.91401 D5 1.48605 0.00009 -0.00635 0.01248 0.00616 1.49221 D6 -0.81332 0.00018 -0.00753 0.01287 0.00538 -0.80794 D7 0.88467 -0.00015 -0.02509 -0.02406 -0.04919 0.83549 D8 2.68384 -0.00088 -0.02494 -0.02903 -0.05394 2.62991 D9 -1.32230 -0.00036 -0.02459 -0.02739 -0.05198 -1.37428 D10 -2.53580 -0.00020 0.02284 0.05661 0.07945 -2.45635 D11 1.80416 0.00237 0.02212 0.05694 0.07906 1.88322 D12 -0.41538 0.00088 0.02287 0.05723 0.08010 -0.33529 D13 -0.66352 -0.00062 -0.00084 0.01591 0.01507 -0.64845 D14 1.26940 -0.00138 -0.00041 0.01667 0.01626 1.28566 D15 -2.77510 -0.00110 -0.00151 0.01437 0.01287 -2.76223 D16 1.46297 -0.00064 0.00741 -0.03092 -0.02350 1.43946 D17 -0.40783 -0.00105 0.00473 -0.03552 -0.03079 -0.43862 D18 -2.62769 -0.00049 0.00650 -0.03183 -0.02533 -2.65303 D19 2.86235 -0.00016 -0.00058 -0.01121 -0.01179 2.85056 D20 0.77489 0.00020 -0.00085 -0.00568 -0.00653 0.76836 D21 -1.33217 0.00005 -0.00045 -0.00565 -0.00611 -1.33828 D22 -2.72817 0.00075 -0.00306 0.00164 -0.00142 -2.72958 D23 -0.61531 -0.00004 -0.00278 0.00022 -0.00256 -0.61787 D24 1.52021 -0.00061 -0.00293 0.00009 -0.00284 1.51737 D25 -1.30650 -0.00041 -0.00186 -0.02342 -0.02527 -1.33176 D26 0.83028 -0.00057 -0.00175 -0.02460 -0.02635 0.80393 D27 2.90145 0.00019 -0.00146 -0.02034 -0.02180 2.87966 D28 -2.20474 -0.00097 0.03063 0.01505 0.04570 -2.15904 D29 -0.23619 -0.00054 0.03086 0.01546 0.04631 -0.18988 D30 1.94884 -0.00069 0.03063 0.01214 0.04276 1.99161 D31 -2.68485 -0.00006 -0.01027 -0.03259 -0.04288 -2.72773 D32 1.62134 -0.00002 -0.01098 -0.03256 -0.04353 1.57781 D33 -0.54027 -0.00016 -0.01162 -0.03552 -0.04714 -0.58741 D34 -1.12781 -0.00005 0.00256 -0.01054 -0.00799 -1.13580 D35 3.06167 0.00002 0.00211 -0.00991 -0.00780 3.05388 D36 1.00423 -0.00030 0.00223 -0.01368 -0.01144 0.99279 D37 3.08568 -0.00021 -0.00181 -0.00402 -0.00582 3.07986 D38 -1.09025 0.00002 -0.00212 -0.00534 -0.00746 -1.09771 D39 1.02034 -0.00005 -0.00195 -0.00376 -0.00572 1.01462 D40 -3.00859 -0.00057 -0.00018 -0.01989 -0.02006 -3.02865 D41 0.05353 -0.00032 0.00081 -0.01231 -0.01151 0.04202 D42 -2.22783 -0.00066 0.00956 -0.00584 0.00372 -2.22411 D43 -0.00226 -0.00002 0.01007 -0.00562 0.00446 0.00220 D44 2.04432 -0.00027 0.01007 -0.00642 0.00365 2.04798 D45 2.39936 0.00031 -0.01036 0.00787 -0.00248 2.39687 D46 0.26752 -0.00025 -0.01105 0.00256 -0.00851 0.25901 D47 -1.78611 0.00029 -0.01081 0.00824 -0.00259 -1.78870 D48 -3.11692 -0.00345 -0.00209 -0.01797 -0.02007 -3.13699 D49 0.99561 0.00105 -0.00168 -0.01002 -0.01171 0.98390 D50 -1.10877 -0.00034 -0.00246 -0.01471 -0.01717 -1.12594 D51 -0.88932 -0.00013 0.00142 0.01204 0.01346 -0.87586 D52 1.38771 -0.00004 0.00182 0.01168 0.01351 1.40121 D53 -2.92149 0.00006 0.00165 0.00982 0.01147 -2.91002 D54 1.12372 0.00031 0.00078 0.04214 0.04290 1.16663 D55 -1.02577 0.00050 -0.00050 0.04224 0.04176 -0.98401 D56 -3.09711 0.00031 -0.00031 0.04052 0.04021 -3.05690 D57 -1.90982 0.00027 -0.00316 0.03298 0.02980 -1.88001 D58 2.22388 0.00046 -0.00443 0.03308 0.02866 2.25254 D59 0.15253 0.00028 -0.00425 0.03136 0.02711 0.17964 D60 0.11147 -0.00013 0.00039 -0.01242 -0.01206 0.09941 D61 -3.05182 0.00004 -0.00177 -0.00363 -0.00544 -3.05726 D62 -3.13889 -0.00017 0.00434 -0.00347 0.00087 -3.13801 D63 -0.01899 0.00000 0.00217 0.00531 0.00749 -0.01149 D64 3.05953 0.00017 0.00191 0.00476 0.00662 3.06615 D65 -0.09088 0.00022 0.00260 0.00940 0.01197 -0.07891 D66 0.02815 -0.00004 -0.00214 -0.00498 -0.00712 0.02103 D67 -3.12225 0.00002 -0.00145 -0.00035 -0.00178 -3.12403 D68 3.12871 0.00015 -0.00325 0.00344 0.00018 3.12888 D69 0.00880 -0.00004 -0.00109 -0.00537 -0.00647 0.00233 D70 -0.03889 0.00035 -0.00190 0.01416 0.01225 -0.02663 D71 3.12439 0.00016 0.00026 0.00535 0.00561 3.13000 D72 3.13932 -0.00001 0.00038 0.00190 0.00228 -3.14158 D73 -0.00513 0.00011 -0.00017 0.00415 0.00398 -0.00115 D74 0.02396 -0.00021 -0.00099 -0.00891 -0.00990 0.01405 D75 -3.12050 -0.00010 -0.00153 -0.00666 -0.00820 -3.12870 D76 1.15277 0.00027 -0.01112 0.05530 0.04420 1.19697 D77 -3.05108 0.00036 -0.00952 0.05829 0.04875 -3.00233 D78 -0.94790 0.00040 -0.00998 0.05803 0.04804 -0.89986 D79 -3.04578 -0.00001 -0.01122 0.05038 0.03918 -3.00661 D80 -0.96645 0.00007 -0.00962 0.05337 0.04373 -0.92272 D81 1.13673 0.00011 -0.01009 0.05311 0.04302 1.17975 D82 -0.92853 0.00005 -0.01118 0.05135 0.04018 -0.88835 D83 1.15080 0.00013 -0.00958 0.05433 0.04473 1.19554 D84 -3.02920 0.00017 -0.01004 0.05407 0.04402 -2.98518 D85 -0.87369 0.00089 0.00237 0.00399 0.00636 -0.86732 D86 -3.04105 0.00018 0.00182 0.00388 0.00570 -3.03535 D87 1.17479 0.00010 0.00224 0.00385 0.00609 1.18087 D88 1.15178 0.00013 0.00192 0.00109 0.00301 1.15480 D89 -1.01558 -0.00058 0.00137 0.00098 0.00235 -1.01323 D90 -3.08293 -0.00066 0.00179 0.00094 0.00274 -3.08019 D91 -3.00747 0.00084 0.00267 0.00425 0.00692 -3.00055 D92 1.10835 0.00013 0.00212 0.00414 0.00626 1.11461 D93 -0.95900 0.00005 0.00254 0.00410 0.00665 -0.95235 D94 1.78648 0.00033 -0.00414 0.00625 0.00210 1.78858 D95 -0.25692 0.00022 -0.00480 0.00606 0.00127 -0.25566 D96 -2.36920 -0.00014 -0.00444 0.00148 -0.00298 -2.37218 D97 -2.33233 0.00049 -0.00198 0.00730 0.00532 -2.32701 D98 1.90745 0.00039 -0.00263 0.00711 0.00449 1.91194 D99 -0.20483 0.00003 -0.00227 0.00253 0.00024 -0.20458 D100 -0.28483 0.00045 -0.00286 0.00910 0.00625 -0.27858 D101 -2.32823 0.00034 -0.00352 0.00891 0.00541 -2.32282 D102 1.84267 -0.00002 -0.00316 0.00433 0.00117 1.84384 D103 -2.48435 0.00052 0.00711 0.00330 0.01040 -2.47395 D104 -0.41289 0.00050 0.00745 0.00175 0.00919 -0.40370 D105 1.65757 0.00050 0.00959 0.00416 0.01374 1.67131 D106 1.69138 -0.00006 0.00519 -0.00401 0.00119 1.69257 D107 -2.52034 -0.00008 0.00554 -0.00556 -0.00002 -2.52037 D108 -0.44989 -0.00009 0.00768 -0.00314 0.00453 -0.44536 D109 -0.41921 -0.00011 0.00587 -0.00462 0.00125 -0.41796 D110 1.65226 -0.00013 0.00622 -0.00617 0.00004 1.65229 D111 -2.56047 -0.00013 0.00836 -0.00376 0.00459 -2.55589 D112 3.03508 0.00026 -0.00096 0.00452 0.00357 3.03864 D113 -1.20303 0.00050 -0.00037 0.00837 0.00800 -1.19503 D114 0.86572 0.00058 -0.00077 0.00719 0.00642 0.87214 D115 -1.06610 -0.00054 -0.00050 0.00281 0.00231 -1.06379 D116 0.97898 -0.00029 0.00008 0.00666 0.00674 0.98572 D117 3.04773 -0.00021 -0.00031 0.00547 0.00516 3.05289 D118 0.99624 -0.00044 -0.00124 -0.00014 -0.00138 0.99486 D119 3.04132 -0.00019 -0.00066 0.00372 0.00305 3.04437 D120 -1.17312 -0.00011 -0.00105 0.00253 0.00147 -1.17165 D121 0.39941 -0.00000 -0.00227 -0.00071 -0.00298 0.39643 D122 -1.62964 0.00020 -0.00222 0.00021 -0.00202 -1.63166 D123 2.56924 0.00024 -0.00343 0.00132 -0.00211 2.56712 D124 2.42413 -0.00040 -0.00163 -0.00468 -0.00632 2.41781 D125 0.39508 -0.00020 -0.00158 -0.00376 -0.00536 0.38972 D126 -1.68922 -0.00016 -0.00279 -0.00266 -0.00546 -1.69468 D127 -1.76675 0.00017 -0.00187 0.00536 0.00348 -1.76326 D128 2.48739 0.00037 -0.00182 0.00628 0.00445 2.49184 D129 0.40308 0.00041 -0.00303 0.00739 0.00435 0.40743 D130 -2.97956 -0.00010 -0.00103 -0.00672 -0.00775 -2.98731 D131 1.20705 0.00009 -0.00042 -0.00496 -0.00538 1.20167 D132 -0.88428 -0.00018 -0.00098 -0.01037 -0.01136 -0.89564 D133 1.20506 0.00010 -0.00166 -0.00716 -0.00882 1.19624 D134 -0.89151 0.00029 -0.00106 -0.00540 -0.00645 -0.89796 D135 -2.98284 0.00001 -0.00162 -0.01081 -0.01243 -2.99527 D136 -0.87126 0.00005 -0.00114 -0.00450 -0.00563 -0.87689 D137 -2.96783 0.00024 -0.00053 -0.00274 -0.00326 -2.97109 D138 1.22403 -0.00003 -0.00109 -0.00815 -0.00924 1.21478 D139 -1.21964 0.00027 0.00084 0.00137 0.00220 -1.21744 D140 2.79540 -0.00007 0.00051 0.00115 0.00166 2.79706 D141 0.76975 0.00008 0.00070 0.00392 0.00462 0.77437 D142 0.81963 0.00017 0.00003 -0.00260 -0.00258 0.81705 D143 -1.44851 -0.00017 -0.00030 -0.00282 -0.00312 -1.45163 D144 2.80902 -0.00002 -0.00010 -0.00005 -0.00016 2.80886 D145 2.91880 0.00035 0.00068 0.00284 0.00352 2.92231 D146 0.65066 0.00001 0.00035 0.00262 0.00297 0.65363 D147 -1.37500 0.00016 0.00054 0.00539 0.00593 -1.36907 D148 0.23375 0.00029 -0.00011 0.01185 0.01174 0.24549 D149 -2.98621 0.00048 0.00085 0.01910 0.01996 -2.96625 D150 2.50623 0.00007 -0.00000 0.01288 0.01287 2.51910 D151 -0.71374 0.00026 0.00096 0.02014 0.02109 -0.69264 D152 -1.72448 0.00004 -0.00013 0.01179 0.01166 -1.71282 D153 1.33874 0.00022 0.00083 0.01904 0.01988 1.35862 D154 -3.13293 -0.00000 -0.00020 -0.00047 -0.00067 -3.13360 D155 -0.00720 0.00009 0.00025 0.00291 0.00315 -0.00405 D156 0.01176 -0.00013 0.00039 -0.00290 -0.00251 0.00925 D157 3.13748 -0.00003 0.00084 0.00047 0.00131 3.13879 D158 -0.02401 0.00010 0.00074 0.00366 0.00440 -0.01962 D159 3.13401 -0.00000 0.00027 0.00014 0.00041 3.13442 D160 3.12704 0.00004 -0.00001 -0.00133 -0.00134 3.12570 D161 0.00187 -0.00006 -0.00048 -0.00485 -0.00533 -0.00345 Item Value Threshold Converged? Maximum Force 0.005870 0.002500 NO RMS Force 0.000894 0.001667 YES Maximum Displacement 0.504400 0.010000 NO RMS Displacement 0.120176 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.097528 -0.889351 -1.936383 2 15 0 -2.185812 -2.282347 -0.409994 3 8 0 -1.379436 -0.939852 -0.891028 4 8 0 0.925350 -0.072393 -1.018359 5 8 0 -3.704382 -1.753063 -0.389773 6 8 0 0.493547 -2.375175 -1.928235 7 8 0 -1.767695 -2.527063 1.097659 8 8 0 -3.292409 -0.669676 2.284611 9 8 0 4.577163 3.811874 0.411221 10 8 0 3.345324 3.515360 -1.885609 11 8 0 -4.270253 2.382886 0.451667 12 8 0 -5.624214 0.412056 3.110875 13 8 0 -6.780771 0.574203 -1.599584 14 8 0 3.215562 0.908141 0.483538 15 8 0 -5.551054 -0.783962 0.340732 16 8 0 -0.444307 -0.279354 -3.233301 17 8 0 -1.977916 -3.430001 -1.318918 18 8 0 -7.440857 2.220927 -0.224588 19 8 0 5.521294 -0.098448 -1.212846 20 8 0 7.954047 -2.772518 1.585443 21 7 0 5.452389 0.380563 1.041933 22 7 0 6.714573 -1.408346 0.230462 23 6 0 2.121039 0.470823 -1.628390 24 6 0 -4.201159 -0.483896 -0.004531 25 6 0 4.460906 1.455656 0.857450 26 6 0 2.702070 1.520558 -0.702673 27 6 0 -3.462208 0.191957 1.162615 28 6 0 4.836345 2.550316 -0.168620 29 6 0 3.863784 2.292936 -1.352507 30 6 0 -4.227804 1.479162 1.542318 31 6 0 -5.687964 1.151416 1.884119 32 6 0 -6.356079 0.314934 0.779520 33 6 0 -6.895771 1.160712 -0.393704 34 6 0 5.867296 -0.362882 -0.068979 35 6 0 7.204511 -1.816438 1.493898 36 6 0 5.874029 0.044599 2.314496 37 6 0 6.712187 -0.979647 2.578446 38 1 0 -0.221205 -3.047467 -2.038159 39 1 0 -2.292487 -1.970881 1.738320 40 1 0 -4.153632 -0.728337 2.748403 41 1 0 3.964970 4.259137 -0.207446 42 1 0 3.937474 3.815404 -2.593133 43 1 0 -3.368672 2.680580 0.251594 44 1 0 -6.524560 0.218825 3.416162 45 1 0 -6.397480 -0.317144 -1.470735 46 1 0 7.014265 -1.961712 -0.565455 47 1 0 1.858812 0.933719 -2.585674 48 1 0 2.844124 -0.334649 -1.781846 49 1 0 -4.166858 0.181672 -0.874890 50 1 0 4.372298 1.934526 1.837328 51 1 0 1.916426 2.238035 -0.428517 52 1 0 -2.454691 0.457769 0.827517 53 1 0 5.889151 2.475098 -0.465052 54 1 0 4.350944 1.700580 -2.127670 55 1 0 -3.758496 1.918127 2.432888 56 1 0 -6.250097 2.082970 2.003901 57 1 0 -7.241834 -0.167572 1.213179 58 1 0 5.477724 0.677875 3.101399 59 1 0 7.026172 -1.209356 3.587966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1629351 0.0375281 0.0360805 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4974.5188156292 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21547834 A.U. after 12 cycles Convg = 0.8390D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003473621 RMS 0.000509348 Step number 29 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00313 0.00406 0.00495 0.00697 Eigenvalues --- 0.00809 0.00944 0.00999 0.01169 0.01200 Eigenvalues --- 0.01330 0.01375 0.01401 0.01466 0.01916 Eigenvalues --- 0.02080 0.02447 0.02585 0.02599 0.02641 Eigenvalues --- 0.02668 0.02737 0.02796 0.02827 0.02931 Eigenvalues --- 0.03242 0.03370 0.03430 0.03493 0.03740 Eigenvalues --- 0.04109 0.04210 0.04446 0.04798 0.04830 Eigenvalues --- 0.04935 0.05040 0.05198 0.05267 0.05367 Eigenvalues --- 0.05435 0.05466 0.05496 0.05634 0.05762 Eigenvalues --- 0.05818 0.05839 0.05988 0.06281 0.06378 Eigenvalues --- 0.06559 0.06709 0.07059 0.07075 0.07262 Eigenvalues --- 0.07544 0.07703 0.08180 0.08568 0.08816 Eigenvalues --- 0.10640 0.10846 0.11411 0.11600 0.12584 Eigenvalues --- 0.13335 0.13845 0.14251 0.14534 0.15043 Eigenvalues --- 0.15284 0.15636 0.15810 0.15936 0.15987 Eigenvalues --- 0.16000 0.16023 0.16043 0.16062 0.16128 Eigenvalues --- 0.16220 0.16425 0.16557 0.16660 0.17126 Eigenvalues --- 0.17327 0.17870 0.18449 0.18661 0.19998 Eigenvalues --- 0.20224 0.20518 0.20867 0.21498 0.22000 Eigenvalues --- 0.22410 0.22467 0.23192 0.23669 0.24289 Eigenvalues --- 0.24637 0.24782 0.24896 0.25060 0.25404 Eigenvalues --- 0.25606 0.25877 0.26114 0.26732 0.26963 Eigenvalues --- 0.27587 0.27733 0.28016 0.28567 0.29980 Eigenvalues --- 0.31426 0.33633 0.33884 0.33961 0.34063 Eigenvalues --- 0.34289 0.34369 0.34418 0.34436 0.34448 Eigenvalues --- 0.34547 0.34856 0.36573 0.37365 0.37569 Eigenvalues --- 0.38250 0.38833 0.38962 0.41177 0.41334 Eigenvalues --- 0.41617 0.41959 0.42381 0.45486 0.48493 Eigenvalues --- 0.48698 0.49740 0.51136 0.51205 0.51266 Eigenvalues --- 0.51368 0.51490 0.51648 0.52616 0.54799 Eigenvalues --- 0.55606 0.57306 0.61022 0.61667 0.63054 Eigenvalues --- 0.67323 0.73512 0.76162 0.78784 0.80036 Eigenvalues --- 0.91130 0.92795 0.93243 0.94318 0.94771 Eigenvalues --- 0.95813 0.96822 0.97941 1.00564 1.02503 Eigenvalues --- 1.097261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.174 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08299 0.01339 -0.22725 0.13087 Cosine: 0.749 > 0.710 Length: 1.274 GDIIS step was calculated using 4 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.07369752 RMS(Int)= 0.00077257 Iteration 2 RMS(Cart)= 0.00295705 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00004785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12726 -0.00127 0.00053 0.00317 0.00370 3.13096 R2 3.02147 0.00101 0.00115 0.00125 0.00240 3.02388 R3 3.02185 -0.00037 0.00056 -0.00605 -0.00549 3.01636 R4 2.78653 -0.00015 -0.00010 -0.00048 -0.00058 2.78595 R5 3.09588 -0.00231 0.00124 -0.00713 -0.00589 3.08999 R6 3.03923 0.00073 0.00112 0.00077 0.00189 3.04112 R7 2.99253 -0.00033 0.00013 -0.00661 -0.00648 2.98605 R8 2.79429 -0.00084 -0.00018 0.00165 0.00148 2.79576 R9 2.73645 0.00010 0.00010 -0.00175 -0.00164 2.73480 R10 2.67647 0.00005 0.00114 0.00221 0.00336 2.67983 R11 1.86589 0.00009 0.00034 0.00440 0.00474 1.87063 R12 1.88518 -0.00154 -0.00212 -0.00408 -0.00621 1.87897 R13 2.69252 0.00001 -0.00059 -0.00129 -0.00188 2.69065 R14 1.85179 0.00002 0.00023 0.00114 0.00137 1.85316 R15 2.66908 0.00135 0.00065 0.00140 0.00206 2.67114 R16 1.84920 -0.00083 -0.00018 -0.00192 -0.00210 1.84710 R17 2.70391 -0.00084 -0.00013 -0.00151 -0.00164 2.70227 R18 1.83338 -0.00022 0.00016 0.00056 0.00072 1.83411 R19 2.67784 0.00006 0.00002 -0.00001 0.00001 2.67785 R20 1.83362 0.00005 -0.00006 0.00014 0.00008 1.83370 R21 2.70940 0.00030 0.00102 0.00188 0.00290 2.71230 R22 1.83329 0.00002 0.00000 0.00020 0.00020 1.83349 R23 2.54333 -0.00110 0.00003 -0.00226 -0.00223 2.54110 R24 1.84963 -0.00075 -0.00040 -0.00313 -0.00353 1.84610 R25 2.66610 0.00045 0.00064 -0.00151 -0.00086 2.66524 R26 2.70292 0.00004 0.00063 0.00189 0.00260 2.70552 R27 2.69342 -0.00057 0.00090 0.00005 0.00095 2.69437 R28 2.70447 0.00013 -0.00072 -0.00036 -0.00108 2.70339 R29 2.27536 0.00020 0.00012 0.00039 0.00051 2.27587 R30 2.31295 -0.00018 0.00027 0.00117 0.00144 2.31439 R31 2.30227 0.00012 0.00006 0.00054 0.00061 2.30287 R32 2.78560 -0.00016 -0.00021 0.00080 0.00059 2.78619 R33 2.64493 -0.00070 -0.00072 -0.00479 -0.00551 2.63942 R34 2.61170 0.00036 0.00013 -0.00035 -0.00022 2.61148 R35 2.60518 -0.00018 -0.00022 -0.00170 -0.00192 2.60326 R36 2.67438 -0.00037 -0.00004 -0.00199 -0.00202 2.67236 R37 1.91741 -0.00028 -0.00027 -0.00174 -0.00201 1.91540 R38 2.86373 -0.00051 -0.00019 -0.00098 -0.00117 2.86256 R39 2.06960 -0.00000 -0.00005 0.00007 0.00003 2.06962 R40 2.06594 0.00037 -0.00019 0.00064 0.00045 2.06638 R41 2.90616 -0.00046 -0.00065 -0.00280 -0.00345 2.90271 R42 2.07154 0.00014 -0.00009 0.00013 0.00004 2.07158 R43 2.92270 0.00073 -0.00061 0.00075 0.00006 2.92276 R44 2.06779 -0.00014 -0.00004 -0.00027 -0.00032 2.06747 R45 2.90823 -0.00012 -0.00029 -0.00092 -0.00117 2.90707 R46 2.07627 0.00001 -0.00015 -0.00049 -0.00064 2.07562 R47 2.91974 0.00019 0.00053 0.00021 0.00074 2.92048 R48 2.06840 -0.00021 -0.00013 -0.00061 -0.00075 2.06765 R49 2.93590 -0.00034 0.00038 -0.00045 -0.00012 2.93577 R50 2.07176 -0.00024 -0.00014 -0.00071 -0.00086 2.07090 R51 2.06066 -0.00034 0.00050 0.00021 0.00072 2.06137 R52 2.90078 0.00023 -0.00061 -0.00082 -0.00143 2.89935 R53 2.07531 -0.00004 0.00005 -0.00010 -0.00005 2.07526 R54 2.90687 -0.00025 -0.00053 -0.00207 -0.00260 2.90427 R55 2.06848 -0.00007 -0.00015 -0.00033 -0.00049 2.06800 R56 2.91720 0.00001 -0.00019 -0.00238 -0.00257 2.91463 R57 2.07477 0.00006 0.00019 0.00045 0.00065 2.07542 R58 2.75073 -0.00051 -0.00055 -0.00295 -0.00350 2.74724 R59 2.55026 0.00001 0.00000 0.00047 0.00046 2.55072 R60 2.05043 -0.00031 -0.00035 -0.00221 -0.00256 2.04787 R61 2.04447 -0.00020 -0.00024 -0.00183 -0.00207 2.04241 A1 1.71981 0.00042 -0.00098 -0.00530 -0.00623 1.71358 A2 1.82839 -0.00229 0.00084 -0.01089 -0.01003 1.81836 A3 1.96712 0.00074 0.00124 0.00407 0.00529 1.97241 A4 1.80839 0.00063 0.00240 0.01636 0.01876 1.82716 A5 2.03093 0.00011 -0.00103 -0.00206 -0.00308 2.02785 A6 2.06665 0.00021 -0.00213 -0.00296 -0.00512 2.06153 A7 1.77089 0.00136 0.00055 0.01042 0.01098 1.78187 A8 1.85065 -0.00007 -0.00075 0.00170 0.00095 1.85160 A9 1.96744 -0.00173 0.00078 -0.01246 -0.01169 1.95575 A10 1.86313 -0.00133 -0.00081 -0.00066 -0.00148 1.86165 A11 1.97785 0.00075 -0.00048 0.00183 0.00136 1.97921 A12 2.01325 0.00101 0.00061 0.00069 0.00129 2.01453 A13 2.20404 -0.00347 0.00413 -0.00925 -0.00512 2.19892 A14 2.06922 0.00066 -0.00082 0.00295 0.00213 2.07135 A15 2.25171 -0.00100 0.00067 -0.00552 -0.00484 2.24687 A16 1.94391 0.00039 -0.00269 -0.00214 -0.00484 1.93907 A17 1.96748 -0.00030 -0.00292 -0.00003 -0.00296 1.96453 A18 1.87986 0.00049 -0.00110 -0.00271 -0.00381 1.87605 A19 1.83744 0.00104 -0.00022 0.00567 0.00545 1.84290 A20 1.89101 -0.00003 -0.00017 -0.00319 -0.00336 1.88765 A21 1.90343 0.00005 -0.00047 0.00029 -0.00018 1.90325 A22 1.90784 -0.00028 0.00027 -0.00297 -0.00270 1.90515 A23 1.88848 -0.00037 0.00023 0.00108 0.00131 1.88979 A24 1.95037 0.00010 -0.00074 0.00246 0.00229 1.95266 A25 2.03238 -0.00059 0.00153 -0.00078 0.00072 2.03310 A26 2.07997 0.00041 0.00175 0.00089 0.00266 2.08263 A27 2.09178 -0.00016 -0.00166 -0.00012 -0.00176 2.09002 A28 2.10746 -0.00027 -0.00013 -0.00069 -0.00081 2.10666 A29 2.24638 0.00001 -0.00007 -0.00185 -0.00193 2.24445 A30 2.00947 -0.00000 0.00003 0.00110 0.00110 2.01057 A31 2.02726 -0.00001 0.00008 0.00084 0.00090 2.02816 A32 1.89558 -0.00017 0.00060 -0.00075 -0.00016 1.89542 A33 1.90612 0.00019 -0.00032 0.00177 0.00146 1.90758 A34 1.90592 0.00024 -0.00035 0.00288 0.00252 1.90844 A35 1.91025 0.00004 -0.00011 -0.00255 -0.00266 1.90759 A36 1.92039 -0.00026 0.00051 -0.00063 -0.00012 1.92027 A37 1.92525 -0.00003 -0.00032 -0.00069 -0.00101 1.92424 A38 1.78179 -0.00024 -0.00046 -0.00397 -0.00443 1.77736 A39 2.01718 -0.00104 -0.00118 -0.00541 -0.00658 2.01060 A40 1.89350 0.00068 0.00018 0.00424 0.00443 1.89793 A41 1.94310 0.00050 0.00078 0.00218 0.00293 1.94603 A42 1.92814 -0.00022 -0.00024 0.00126 0.00102 1.92916 A43 1.89727 0.00030 0.00084 0.00166 0.00249 1.89977 A44 1.92180 -0.00092 0.00001 -0.00393 -0.00398 1.91783 A45 1.88927 -0.00041 -0.00051 -0.00077 -0.00111 1.88815 A46 1.91313 0.00061 -0.00054 0.00379 0.00320 1.91633 A47 2.02190 0.00159 0.00088 0.00301 0.00381 2.02570 A48 1.83545 -0.00039 0.00031 -0.00028 0.00007 1.83551 A49 1.87969 -0.00046 -0.00020 -0.00151 -0.00172 1.87797 A50 1.92587 -0.00029 0.00105 0.00147 0.00241 1.92829 A51 1.86928 0.00010 -0.00198 0.00247 0.00077 1.87005 A52 1.90643 0.00009 -0.00027 -0.00320 -0.00354 1.90290 A53 1.95966 0.00020 0.00073 -0.00024 0.00037 1.96003 A54 1.90775 -0.00012 0.00016 -0.00196 -0.00174 1.90601 A55 1.89378 0.00004 0.00023 0.00143 0.00164 1.89542 A56 1.97049 -0.00065 0.00013 -0.00073 -0.00059 1.96989 A57 1.94909 0.00096 0.00065 0.00092 0.00156 1.95066 A58 1.85276 -0.00024 0.00036 -0.00106 -0.00071 1.85205 A59 1.89077 -0.00021 -0.00018 0.00238 0.00218 1.89295 A60 1.89302 0.00023 -0.00095 -0.00250 -0.00345 1.88957 A61 1.90607 -0.00009 -0.00004 0.00083 0.00080 1.90687 A62 1.89154 0.00007 -0.00225 -0.00230 -0.00457 1.88697 A63 1.92403 -0.00001 0.00109 0.00069 0.00178 1.92581 A64 1.92677 -0.00018 -0.00045 -0.00397 -0.00438 1.92238 A65 1.80939 0.00017 -0.00028 0.00391 0.00373 1.81312 A66 1.94328 -0.00001 0.00185 0.00327 0.00506 1.94834 A67 1.96464 -0.00002 -0.00003 -0.00115 -0.00125 1.96340 A68 1.88870 -0.00046 0.00170 -0.00533 -0.00374 1.88496 A69 1.94895 0.00048 0.00067 0.00356 0.00416 1.95311 A70 1.94026 0.00024 -0.00067 0.00134 0.00070 1.94096 A71 1.80691 0.00013 -0.00072 0.00258 0.00212 1.80903 A72 1.94418 -0.00003 -0.00165 -0.00057 -0.00225 1.94193 A73 1.93053 -0.00037 0.00065 -0.00161 -0.00101 1.92952 A74 1.93586 -0.00018 0.00002 -0.00221 -0.00219 1.93367 A75 1.85360 -0.00014 0.00090 0.00059 0.00149 1.85509 A76 1.96279 -0.00001 -0.00020 0.00007 -0.00014 1.96265 A77 1.92643 0.00010 -0.00021 -0.00070 -0.00092 1.92552 A78 1.89710 0.00015 -0.00051 0.00006 -0.00044 1.89666 A79 1.88733 0.00008 0.00003 0.00229 0.00232 1.88965 A80 1.83209 0.00042 -0.00098 0.00030 -0.00068 1.83141 A81 1.93190 -0.00023 -0.00002 -0.00230 -0.00232 1.92958 A82 1.94773 -0.00016 -0.00039 -0.00094 -0.00133 1.94640 A83 1.94912 -0.00020 0.00013 -0.00028 -0.00016 1.94896 A84 1.90833 0.00005 0.00080 0.00164 0.00244 1.91077 A85 1.89475 0.00012 0.00045 0.00154 0.00198 1.89673 A86 1.97512 0.00034 0.00039 -0.00106 -0.00069 1.97443 A87 1.96528 -0.00004 -0.00014 0.00213 0.00199 1.96727 A88 1.81054 -0.00011 0.00015 -0.00036 -0.00021 1.81033 A89 1.98194 -0.00034 -0.00009 -0.00054 -0.00062 1.98132 A90 1.88152 -0.00009 0.00013 0.00048 0.00061 1.88213 A91 1.83270 0.00026 -0.00047 -0.00068 -0.00115 1.83155 A92 2.15106 -0.00012 -0.00037 -0.00234 -0.00272 2.14834 A93 1.99579 -0.00011 -0.00021 0.00096 0.00074 1.99653 A94 2.13406 0.00023 0.00073 0.00107 0.00180 2.13586 A95 2.14506 0.00007 0.00038 -0.00060 -0.00024 2.14482 A96 2.14192 -0.00031 -0.00054 -0.00161 -0.00217 2.13975 A97 1.99611 0.00024 0.00014 0.00235 0.00249 1.99860 A98 2.10176 -0.00004 -0.00003 -0.00034 -0.00038 2.10138 A99 2.21834 0.00000 -0.00004 -0.00083 -0.00088 2.21746 A100 1.96309 0.00003 0.00007 0.00117 0.00125 1.96433 A101 2.15803 0.00000 0.00006 -0.00065 -0.00059 2.15744 A102 1.99815 0.00008 0.00022 0.00185 0.00207 2.00022 A103 2.12699 -0.00008 -0.00028 -0.00121 -0.00148 2.12551 A104 2.09513 -0.00003 -0.00011 -0.00039 -0.00051 2.09462 A105 2.06578 0.00005 0.00041 0.00121 0.00162 2.06740 A106 2.12221 -0.00003 -0.00028 -0.00079 -0.00107 2.12114 D1 -2.21248 0.00048 -0.00156 -0.03615 -0.03773 -2.25022 D2 -0.35198 0.00074 0.00088 -0.02306 -0.02217 -0.37414 D3 1.91802 -0.00024 -0.00036 -0.03241 -0.03276 1.88526 D4 -2.91401 -0.00082 0.00661 -0.00985 -0.00328 -2.91729 D5 1.49221 0.00132 0.00544 -0.00059 0.00489 1.49710 D6 -0.80794 0.00040 0.00698 -0.00941 -0.00244 -0.81038 D7 0.83549 -0.00071 0.01069 -0.08029 -0.06955 0.76593 D8 2.62991 -0.00076 0.01064 -0.08404 -0.07343 2.55648 D9 -1.37428 0.00013 0.00983 -0.07416 -0.06436 -1.43865 D10 -2.45635 0.00071 -0.00264 0.09509 0.09247 -2.36388 D11 1.88322 0.00165 -0.00174 0.09121 0.08948 1.97269 D12 -0.33529 0.00158 -0.00251 0.09752 0.09498 -0.24031 D13 -0.64845 -0.00067 0.00333 0.00131 0.00466 -0.64379 D14 1.28566 -0.00064 0.00249 0.00711 0.00960 1.29526 D15 -2.76223 0.00018 0.00230 0.00880 0.01110 -2.75114 D16 1.43946 0.00050 -0.01069 0.00766 -0.00303 1.43643 D17 -0.43862 -0.00046 -0.01070 -0.00441 -0.01510 -0.45372 D18 -2.65303 -0.00111 -0.00984 -0.00679 -0.01663 -2.66966 D19 2.85056 0.00013 -0.00116 -0.00794 -0.00910 2.84145 D20 0.76836 0.00007 -0.00120 -0.00545 -0.00665 0.76171 D21 -1.33828 -0.00015 -0.00039 -0.00746 -0.00785 -1.34613 D22 -2.72958 -0.00014 0.00174 -0.01800 -0.01627 -2.74586 D23 -0.61787 -0.00025 0.00175 -0.02094 -0.01918 -0.63705 D24 1.51737 -0.00005 0.00216 -0.01925 -0.01708 1.50029 D25 -1.33176 -0.00002 -0.00314 -0.00799 -0.01112 -1.34288 D26 0.80393 -0.00005 -0.00279 -0.00472 -0.00751 0.79641 D27 2.87966 0.00022 -0.00227 -0.00385 -0.00613 2.87353 D28 -2.15904 -0.00111 -0.00789 -0.00707 -0.01500 -2.17404 D29 -0.18988 -0.00088 -0.00886 -0.00333 -0.01213 -0.20202 D30 1.99161 -0.00104 -0.00842 -0.00713 -0.01557 1.97603 D31 -2.72773 0.00011 0.00424 -0.03458 -0.03025 -2.75798 D32 1.57781 -0.00004 0.00375 -0.03650 -0.03284 1.54498 D33 -0.58741 -0.00008 0.00290 -0.03801 -0.03511 -0.62253 D34 -1.13580 -0.00014 -0.00226 -0.01253 -0.01479 -1.15059 D35 3.05388 -0.00007 -0.00256 -0.01081 -0.01337 3.04050 D36 0.99279 -0.00008 -0.00305 -0.01400 -0.01705 0.97574 D37 3.07986 0.00011 -0.00117 0.00399 0.00282 3.08268 D38 -1.09771 0.00000 -0.00162 0.00261 0.00098 -1.09673 D39 1.01462 -0.00010 -0.00133 0.00234 0.00100 1.01563 D40 -3.02865 -0.00031 -0.00535 -0.01288 -0.01823 -3.04688 D41 0.04202 -0.00048 -0.00322 -0.01772 -0.02094 0.02108 D42 -2.22411 -0.00114 -0.00777 0.00338 -0.00442 -2.22853 D43 0.00220 -0.00004 -0.00700 0.00392 -0.00314 -0.00094 D44 2.04798 -0.00049 -0.00784 0.00377 -0.00407 2.04391 D45 2.39687 0.00002 0.00935 -0.01469 -0.00533 2.39155 D46 0.25901 -0.00011 0.00904 -0.01685 -0.00772 0.25129 D47 -1.78870 -0.00026 0.01003 -0.01822 -0.00821 -1.79691 D48 -3.13699 -0.00077 -0.00513 -0.01089 -0.01602 3.13017 D49 0.98390 0.00036 -0.00384 -0.00313 -0.00699 0.97692 D50 -1.12594 -0.00021 -0.00525 -0.00755 -0.01281 -1.13875 D51 -0.87586 -0.00020 0.00364 -0.00324 0.00040 -0.87546 D52 1.40121 -0.00041 0.00374 -0.00302 0.00072 1.40194 D53 -2.91002 -0.00019 0.00321 -0.00307 0.00014 -2.90988 D54 1.16663 -0.00024 0.01208 -0.00492 0.00722 1.17385 D55 -0.98401 -0.00014 0.01211 -0.00294 0.00911 -0.97490 D56 -3.05690 -0.00020 0.01162 -0.00259 0.00903 -3.04788 D57 -1.88001 -0.00003 0.01193 -0.00590 0.00610 -1.87392 D58 2.25254 0.00007 0.01196 -0.00392 0.00799 2.26052 D59 0.17964 0.00001 0.01147 -0.00357 0.00790 0.18754 D60 0.09941 -0.00022 -0.00014 -0.01641 -0.01657 0.08284 D61 -3.05726 -0.00008 -0.00105 -0.00664 -0.00772 -3.06498 D62 -3.13801 -0.00043 -0.00010 -0.01539 -0.01549 3.12969 D63 -0.01149 -0.00029 -0.00101 -0.00562 -0.00664 -0.01813 D64 3.06615 0.00008 0.00026 0.00750 0.00772 3.07388 D65 -0.07891 -0.00003 0.00124 0.00526 0.00647 -0.07244 D66 0.02103 0.00027 -0.00003 0.00642 0.00639 0.02743 D67 -3.12403 0.00015 0.00095 0.00418 0.00514 -3.11889 D68 3.12888 0.00025 0.00014 0.00824 0.00836 3.13725 D69 0.00233 0.00010 0.00104 -0.00152 -0.00048 0.00186 D70 -0.02663 0.00032 0.00192 0.01652 0.01844 -0.00820 D71 3.13000 0.00018 0.00282 0.00677 0.00960 3.13960 D72 -3.14158 0.00000 0.00010 0.00126 0.00137 -3.14022 D73 -0.00115 0.00012 0.00000 0.00736 0.00737 0.00622 D74 0.01405 -0.00007 -0.00169 -0.00710 -0.00879 0.00526 D75 -3.12870 0.00004 -0.00180 -0.00100 -0.00279 -3.13149 D76 1.19697 -0.00014 -0.00193 -0.00217 -0.00419 1.19277 D77 -3.00233 -0.00009 -0.00323 0.00180 -0.00134 -3.00367 D78 -0.89986 0.00001 -0.00234 0.00211 -0.00023 -0.90009 D79 -3.00661 0.00000 -0.00202 -0.00195 -0.00407 -3.01068 D80 -0.92272 0.00006 -0.00332 0.00201 -0.00121 -0.92393 D81 1.17975 0.00015 -0.00243 0.00233 -0.00010 1.17965 D82 -0.88835 -0.00018 -0.00216 -0.00484 -0.00710 -0.89545 D83 1.19554 -0.00013 -0.00346 -0.00088 -0.00425 1.19129 D84 -2.98518 -0.00003 -0.00257 -0.00056 -0.00313 -2.98831 D85 -0.86732 0.00100 0.00346 0.01572 0.01918 -0.84815 D86 -3.03535 0.00036 0.00267 0.01329 0.01596 -3.01939 D87 1.18087 0.00046 0.00336 0.01236 0.01572 1.19660 D88 1.15480 0.00035 0.00264 0.00856 0.01120 1.16599 D89 -1.01323 -0.00028 0.00185 0.00613 0.00798 -1.00525 D90 -3.08019 -0.00019 0.00254 0.00520 0.00774 -3.07245 D91 -3.00055 0.00060 0.00339 0.01266 0.01605 -2.98450 D92 1.11461 -0.00004 0.00260 0.01023 0.01284 1.12745 D93 -0.95235 0.00006 0.00329 0.00930 0.01260 -0.93975 D94 1.78858 0.00025 0.00218 0.01199 0.01417 1.80275 D95 -0.25566 0.00015 0.00205 0.01028 0.01232 -0.24334 D96 -2.37218 0.00008 0.00130 0.00758 0.00886 -2.36332 D97 -2.32701 -0.00014 0.00241 0.00834 0.01075 -2.31625 D98 1.91194 -0.00025 0.00228 0.00663 0.00890 1.92084 D99 -0.20458 -0.00032 0.00153 0.00393 0.00544 -0.19914 D100 -0.27858 0.00000 0.00320 0.00875 0.01193 -0.26665 D101 -2.32282 -0.00010 0.00307 0.00704 0.01008 -2.31275 D102 1.84384 -0.00017 0.00232 0.00434 0.00662 1.85046 D103 -2.47395 -0.00026 -0.00840 0.01966 0.01122 -2.46273 D104 -0.40370 0.00014 -0.00724 0.02263 0.01536 -0.38834 D105 1.67131 -0.00024 -0.00763 0.02194 0.01429 1.68560 D106 1.69257 -0.00008 -0.00884 0.01633 0.00749 1.70006 D107 -2.52037 0.00032 -0.00768 0.01931 0.01163 -2.50874 D108 -0.44536 -0.00006 -0.00808 0.01862 0.01056 -0.43480 D109 -0.41796 -0.00009 -0.00968 0.01798 0.00833 -0.40963 D110 1.65229 0.00032 -0.00852 0.02095 0.01247 1.66476 D111 -2.55589 -0.00006 -0.00891 0.02026 0.01140 -2.54449 D112 3.03864 0.00019 -0.00038 -0.00440 -0.00478 3.03386 D113 -1.19503 -0.00002 0.00061 -0.00547 -0.00487 -1.19989 D114 0.87214 0.00022 0.00021 -0.00305 -0.00285 0.86929 D115 -1.06379 -0.00013 0.00010 -0.00300 -0.00290 -1.06669 D116 0.98572 -0.00035 0.00109 -0.00407 -0.00298 0.98274 D117 3.05289 -0.00011 0.00069 -0.00165 -0.00096 3.05192 D118 0.99486 -0.00003 -0.00117 -0.00417 -0.00534 0.98952 D119 3.04437 -0.00024 -0.00018 -0.00524 -0.00542 3.03895 D120 -1.17165 -0.00000 -0.00058 -0.00282 -0.00340 -1.17505 D121 0.39643 -0.00055 0.00745 -0.02196 -0.01450 0.38193 D122 -1.63166 -0.00031 0.00556 -0.01882 -0.01325 -1.64491 D123 2.56712 -0.00018 0.00754 -0.01882 -0.01131 2.55581 D124 2.41781 -0.00039 0.00519 -0.02225 -0.01702 2.40079 D125 0.38972 -0.00015 0.00330 -0.01911 -0.01576 0.37396 D126 -1.69468 -0.00001 0.00528 -0.01911 -0.01383 -1.70851 D127 -1.76326 -0.00030 0.00722 -0.01648 -0.00923 -1.77249 D128 2.49184 -0.00006 0.00533 -0.01333 -0.00798 2.48386 D129 0.40743 0.00007 0.00731 -0.01334 -0.00604 0.40139 D130 -2.98731 -0.00001 -0.00169 -0.00760 -0.00930 -2.99660 D131 1.20167 0.00011 -0.00113 -0.00487 -0.00600 1.19567 D132 -0.89564 0.00005 -0.00229 -0.00771 -0.01000 -0.90563 D133 1.19624 0.00023 -0.00213 -0.00491 -0.00704 1.18920 D134 -0.89796 0.00035 -0.00157 -0.00218 -0.00375 -0.90171 D135 -2.99527 0.00029 -0.00273 -0.00501 -0.00775 -3.00302 D136 -0.87689 -0.00006 -0.00142 -0.00597 -0.00738 -0.88427 D137 -2.97109 0.00007 -0.00085 -0.00324 -0.00408 -2.97518 D138 1.21478 0.00001 -0.00201 -0.00607 -0.00808 1.20670 D139 -1.21744 -0.00021 0.00041 0.00808 0.00849 -1.20895 D140 2.79706 -0.00015 0.00033 0.00652 0.00685 2.80392 D141 0.77437 -0.00021 0.00088 0.00736 0.00823 0.78260 D142 0.81705 0.00004 -0.00075 0.00683 0.00608 0.82313 D143 -1.45163 0.00010 -0.00083 0.00527 0.00444 -1.44719 D144 2.80886 0.00004 -0.00028 0.00610 0.00582 2.81468 D145 2.92231 0.00005 0.00061 0.00972 0.01033 2.93264 D146 0.65363 0.00011 0.00053 0.00816 0.00869 0.66232 D147 -1.36907 0.00005 0.00108 0.00899 0.01007 -1.35900 D148 0.24549 0.00007 0.00288 0.01343 0.01631 0.26180 D149 -2.96625 -0.00012 0.00493 0.00848 0.01342 -2.95283 D150 2.51910 0.00020 0.00323 0.01339 0.01661 2.53571 D151 -0.69264 0.00001 0.00528 0.00844 0.01371 -0.67893 D152 -1.71282 0.00007 0.00304 0.01325 0.01629 -1.69653 D153 1.35862 -0.00011 0.00509 0.00831 0.01340 1.37202 D154 -3.13360 -0.00003 -0.00123 0.00022 -0.00100 -3.13460 D155 -0.00405 0.00004 -0.00007 0.00384 0.00377 -0.00027 D156 0.00925 -0.00016 -0.00112 -0.00638 -0.00749 0.00176 D157 3.13879 -0.00008 0.00004 -0.00275 -0.00271 3.13608 D158 -0.01962 -0.00002 0.00118 0.00017 0.00134 -0.01828 D159 3.13442 -0.00010 -0.00003 -0.00359 -0.00361 3.13081 D160 3.12570 0.00010 0.00012 0.00256 0.00266 3.12836 D161 -0.00345 0.00003 -0.00108 -0.00120 -0.00228 -0.00574 Item Value Threshold Converged? Maximum Force 0.003474 0.002500 NO RMS Force 0.000509 0.001667 YES Maximum Displacement 0.329257 0.010000 NO RMS Displacement 0.072577 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.098288 -0.752799 -1.917575 2 15 0 -2.168586 -2.238448 -0.465166 3 8 0 -1.346515 -0.874169 -0.834849 4 8 0 0.952187 -0.003765 -0.971009 5 8 0 -3.694077 -1.726003 -0.474977 6 8 0 0.459031 -2.243456 -2.040686 7 8 0 -1.811907 -2.570940 1.037867 8 8 0 -3.400939 -0.825331 2.263016 9 8 0 4.662609 3.777384 0.625263 10 8 0 3.350063 3.636719 -1.646039 11 8 0 -4.328946 2.346321 0.618589 12 8 0 -5.780086 0.166501 3.057063 13 8 0 -6.743057 0.686723 -1.669233 14 8 0 3.268054 0.885329 0.547493 15 8 0 -5.578571 -0.807141 0.216168 16 8 0 -0.476105 -0.047804 -3.155993 17 8 0 -1.907354 -3.324560 -1.435167 18 8 0 -7.444626 2.235357 -0.207553 19 8 0 5.531558 -0.045030 -1.241721 20 8 0 8.002885 -2.875857 1.357406 21 7 0 5.505782 0.308670 1.034849 22 7 0 6.747609 -1.433488 0.103265 23 6 0 2.133818 0.579197 -1.569572 24 6 0 -4.214598 -0.480536 -0.040363 25 6 0 4.523332 1.402930 0.929000 26 6 0 2.733053 1.568427 -0.591331 27 6 0 -3.534997 0.114615 1.201968 28 6 0 4.886996 2.551230 -0.041213 29 6 0 3.881336 2.381658 -1.213132 30 6 0 -4.328492 1.365804 1.641643 31 6 0 -5.798391 1.003993 1.891593 32 6 0 -6.409040 0.253643 0.697412 33 6 0 -6.898212 1.185441 -0.430120 34 6 0 5.900720 -0.370187 -0.120145 35 6 0 7.254686 -1.914274 1.332714 36 6 0 5.938817 -0.106042 2.279934 37 6 0 6.776173 -1.147274 2.471221 38 1 0 -0.281752 -2.895958 -2.113972 39 1 0 -2.359977 -2.050637 1.684050 40 1 0 -4.279748 -0.916863 2.688444 41 1 0 4.051327 4.280118 0.051686 42 1 0 3.941502 3.997094 -2.325988 43 1 0 -3.423698 2.671841 0.491521 44 1 0 -6.691694 -0.056646 3.303130 45 1 0 -6.353989 -0.206173 -1.593614 46 1 0 7.039381 -1.934806 -0.727940 47 1 0 1.852486 1.104238 -2.488616 48 1 0 2.855393 -0.211904 -1.791374 49 1 0 -4.139890 0.239147 -0.863893 50 1 0 4.458680 1.827885 1.935079 51 1 0 1.951833 2.264401 -0.257059 52 1 0 -2.517842 0.410315 0.927870 53 1 0 5.930029 2.486332 -0.371075 54 1 0 4.344863 1.842826 -2.040609 55 1 0 -3.901577 1.740513 2.581500 56 1 0 -6.375123 1.918068 2.063114 57 1 0 -7.312171 -0.262104 1.050319 58 1 0 5.555122 0.477536 3.108541 59 1 0 7.101356 -1.436759 3.460449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1653981 0.0371150 0.0356124 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4969.8954243386 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21586445 A.U. after 12 cycles Convg = 0.8279D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007161827 RMS 0.000685872 Step number 30 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.97D-01 RLast= 2.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00308 0.00382 0.00490 0.00617 Eigenvalues --- 0.00721 0.00926 0.01000 0.01028 0.01177 Eigenvalues --- 0.01331 0.01366 0.01394 0.01460 0.01718 Eigenvalues --- 0.02037 0.02434 0.02569 0.02599 0.02642 Eigenvalues --- 0.02669 0.02737 0.02798 0.02837 0.02962 Eigenvalues --- 0.03249 0.03362 0.03428 0.03503 0.03719 Eigenvalues --- 0.04083 0.04234 0.04442 0.04792 0.04857 Eigenvalues --- 0.04961 0.05028 0.05207 0.05295 0.05358 Eigenvalues --- 0.05443 0.05463 0.05507 0.05629 0.05726 Eigenvalues --- 0.05835 0.05848 0.06000 0.06287 0.06376 Eigenvalues --- 0.06561 0.06709 0.07066 0.07090 0.07280 Eigenvalues --- 0.07557 0.07699 0.08178 0.08580 0.08860 Eigenvalues --- 0.10650 0.10839 0.11422 0.11583 0.12680 Eigenvalues --- 0.13426 0.13898 0.14352 0.14788 0.15185 Eigenvalues --- 0.15284 0.15621 0.15833 0.15970 0.15997 Eigenvalues --- 0.16001 0.16029 0.16053 0.16095 0.16224 Eigenvalues --- 0.16387 0.16517 0.16570 0.16687 0.17191 Eigenvalues --- 0.17340 0.17806 0.18501 0.18784 0.19946 Eigenvalues --- 0.20213 0.20811 0.21420 0.22043 0.22160 Eigenvalues --- 0.22420 0.22757 0.23255 0.24080 0.24528 Eigenvalues --- 0.24642 0.24814 0.25005 0.25084 0.25404 Eigenvalues --- 0.25572 0.25855 0.26333 0.26751 0.27000 Eigenvalues --- 0.27630 0.27838 0.28062 0.28922 0.30707 Eigenvalues --- 0.33632 0.33852 0.33961 0.34059 0.34288 Eigenvalues --- 0.34347 0.34408 0.34433 0.34448 0.34507 Eigenvalues --- 0.34856 0.36573 0.37155 0.37568 0.38207 Eigenvalues --- 0.38514 0.38890 0.40938 0.41272 0.41468 Eigenvalues --- 0.41678 0.41973 0.42979 0.45489 0.48500 Eigenvalues --- 0.48863 0.49719 0.51157 0.51254 0.51332 Eigenvalues --- 0.51438 0.51492 0.51744 0.53829 0.55246 Eigenvalues --- 0.56206 0.57299 0.61034 0.62411 0.63244 Eigenvalues --- 0.67732 0.73550 0.76266 0.78831 0.84586 Eigenvalues --- 0.91033 0.92798 0.93499 0.94338 0.94787 Eigenvalues --- 0.95918 0.96932 0.98839 1.00581 1.02967 Eigenvalues --- 1.128111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.263 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.81886 0.53044 -0.34705 -0.06959 0.06733 Cosine: 0.805 > 0.670 Length: 0.915 GDIIS step was calculated using 5 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.07895977 RMS(Int)= 0.00070732 Iteration 2 RMS(Cart)= 0.00349131 RMS(Int)= 0.00003238 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00003237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13096 0.00233 0.00187 0.00405 0.00592 3.13688 R2 3.02388 0.00024 0.00161 0.00142 0.00303 3.02691 R3 3.01636 -0.00072 0.00068 -0.00426 -0.00358 3.01278 R4 2.78595 0.00066 -0.00011 -0.00002 -0.00014 2.78581 R5 3.08999 0.00009 0.00190 -0.00447 -0.00257 3.08742 R6 3.04112 0.00030 0.00136 0.00123 0.00259 3.04371 R7 2.98605 0.00131 0.00031 -0.00368 -0.00337 2.98268 R8 2.79576 0.00024 0.00014 0.00124 0.00138 2.79714 R9 2.73480 0.00015 0.00026 -0.00021 0.00005 2.73485 R10 2.67983 0.00044 0.00165 0.00171 0.00336 2.68318 R11 1.87063 0.00121 0.00099 0.00396 0.00495 1.87558 R12 1.87897 0.00163 -0.00245 -0.00029 -0.00274 1.87623 R13 2.69065 0.00057 -0.00102 0.00036 -0.00066 2.68999 R14 1.85316 -0.00022 0.00032 -0.00005 0.00026 1.85342 R15 2.67114 0.00090 0.00043 0.00174 0.00217 2.67330 R16 1.84710 -0.00001 0.00008 -0.00174 -0.00167 1.84544 R17 2.70227 -0.00028 -0.00001 -0.00188 -0.00189 2.70038 R18 1.83411 -0.00025 0.00025 0.00013 0.00038 1.83448 R19 2.67785 0.00003 -0.00003 0.00018 0.00015 2.67800 R20 1.83370 -0.00001 -0.00004 0.00009 0.00005 1.83375 R21 2.71230 -0.00008 0.00126 0.00011 0.00137 2.71367 R22 1.83349 -0.00005 0.00001 0.00006 0.00007 1.83356 R23 2.54110 -0.00001 0.00037 -0.00114 -0.00077 2.54032 R24 1.84610 0.00094 -0.00030 -0.00104 -0.00133 1.84476 R25 2.66524 0.00045 0.00024 -0.00086 -0.00063 2.66461 R26 2.70552 -0.00073 0.00096 0.00086 0.00187 2.70739 R27 2.69437 -0.00084 0.00128 -0.00179 -0.00051 2.69386 R28 2.70339 0.00031 -0.00089 0.00026 -0.00063 2.70276 R29 2.27587 -0.00002 0.00011 -0.00001 0.00010 2.27596 R30 2.31439 -0.00040 0.00040 0.00013 0.00053 2.31492 R31 2.30287 0.00014 -0.00000 0.00010 0.00010 2.30297 R32 2.78619 -0.00087 0.00030 0.00067 0.00097 2.78716 R33 2.63942 0.00079 -0.00092 -0.00173 -0.00265 2.63677 R34 2.61148 0.00046 0.00003 0.00021 0.00024 2.61172 R35 2.60326 0.00076 -0.00029 -0.00038 -0.00066 2.60260 R36 2.67236 0.00035 0.00015 -0.00072 -0.00056 2.67180 R37 1.91540 0.00059 -0.00027 -0.00041 -0.00068 1.91471 R38 2.86256 -0.00012 0.00003 -0.00069 -0.00066 2.86189 R39 2.06962 0.00006 -0.00006 0.00014 0.00008 2.06970 R40 2.06638 0.00025 -0.00043 0.00085 0.00042 2.06681 R41 2.90271 0.00123 -0.00126 -0.00021 -0.00147 2.90124 R42 2.07158 0.00007 -0.00026 0.00023 -0.00003 2.07155 R43 2.92276 0.00015 -0.00104 0.00121 0.00012 2.92289 R44 2.06747 -0.00008 -0.00007 -0.00027 -0.00034 2.06713 R45 2.90707 0.00038 -0.00026 -0.00009 -0.00031 2.90676 R46 2.07562 0.00017 -0.00027 -0.00024 -0.00051 2.07512 R47 2.92048 0.00003 0.00056 -0.00039 0.00017 2.92066 R48 2.06765 0.00022 -0.00017 0.00007 -0.00010 2.06755 R49 2.93577 -0.00074 0.00027 -0.00224 -0.00198 2.93379 R50 2.07090 0.00002 -0.00008 0.00010 0.00002 2.07092 R51 2.06137 -0.00015 0.00074 -0.00081 -0.00007 2.06130 R52 2.89935 0.00035 -0.00086 0.00022 -0.00063 2.89872 R53 2.07526 -0.00004 0.00012 -0.00014 -0.00002 2.07524 R54 2.90427 0.00016 -0.00027 -0.00032 -0.00058 2.90369 R55 2.06800 0.00002 -0.00017 -0.00002 -0.00019 2.06781 R56 2.91463 0.00050 -0.00024 -0.00023 -0.00047 2.91416 R57 2.07542 -0.00011 0.00023 -0.00008 0.00015 2.07557 R58 2.74724 0.00090 -0.00058 -0.00070 -0.00128 2.74596 R59 2.55072 -0.00003 0.00001 0.00005 0.00005 2.55078 R60 2.04787 0.00061 -0.00035 -0.00054 -0.00089 2.04698 R61 2.04241 0.00057 -0.00023 -0.00036 -0.00059 2.04182 A1 1.71358 -0.00041 -0.00288 -0.00523 -0.00815 1.70544 A2 1.81836 0.00365 0.00357 0.00509 0.00869 1.82704 A3 1.97241 -0.00155 0.00098 -0.00123 -0.00029 1.97212 A4 1.82716 -0.00269 0.00372 0.00132 0.00507 1.83223 A5 2.02785 0.00015 -0.00201 -0.00286 -0.00486 2.02299 A6 2.06153 0.00092 -0.00285 0.00241 -0.00043 2.06110 A7 1.78187 -0.00126 0.00010 0.00307 0.00318 1.78505 A8 1.85160 0.00006 -0.00079 0.00291 0.00213 1.85373 A9 1.95575 0.00234 0.00231 0.00005 0.00236 1.95811 A10 1.86165 0.00061 -0.00075 -0.00258 -0.00333 1.85832 A11 1.97921 -0.00128 -0.00118 -0.00298 -0.00417 1.97504 A12 2.01453 -0.00052 0.00020 0.00011 0.00029 2.01482 A13 2.19892 0.00716 0.00874 0.01030 0.01904 2.21796 A14 2.07135 -0.00013 -0.00139 0.00153 0.00015 2.07149 A15 2.24687 0.00109 -0.00068 -0.00683 -0.00751 2.23936 A16 1.93907 0.00148 -0.00414 0.00455 0.00041 1.93948 A17 1.96453 0.00110 -0.00350 0.00386 0.00036 1.96489 A18 1.87605 0.00153 -0.00249 0.00454 0.00204 1.87809 A19 1.84290 -0.00019 -0.00022 0.00364 0.00342 1.84631 A20 1.88765 0.00045 -0.00039 -0.00072 -0.00111 1.88653 A21 1.90325 0.00008 -0.00045 0.00104 0.00059 1.90384 A22 1.90515 0.00028 0.00079 -0.00177 -0.00098 1.90416 A23 1.88979 -0.00008 0.00064 -0.00060 0.00004 1.88983 A24 1.95266 -0.00039 -0.00032 0.00119 0.00121 1.95387 A25 2.03310 -0.00017 0.00167 -0.00252 -0.00087 2.03223 A26 2.08263 -0.00127 0.00233 -0.00062 0.00172 2.08435 A27 2.09002 0.00091 -0.00202 0.00070 -0.00132 2.08870 A28 2.10666 0.00034 -0.00007 -0.00038 -0.00044 2.10622 A29 2.24445 0.00018 -0.00011 -0.00038 -0.00049 2.24396 A30 2.01057 -0.00014 0.00006 0.00016 0.00019 2.01076 A31 2.02816 -0.00003 0.00011 0.00023 0.00031 2.02846 A32 1.89542 0.00003 0.00012 -0.00060 -0.00048 1.89494 A33 1.90758 -0.00005 -0.00112 0.00123 0.00010 1.90768 A34 1.90844 0.00004 -0.00015 0.00182 0.00167 1.91010 A35 1.90759 0.00014 -0.00051 -0.00046 -0.00097 1.90662 A36 1.92027 -0.00015 0.00157 -0.00166 -0.00008 1.92019 A37 1.92424 -0.00001 0.00008 -0.00033 -0.00024 1.92400 A38 1.77736 -0.00054 0.00075 -0.00383 -0.00308 1.77428 A39 2.01060 0.00137 -0.00186 -0.00122 -0.00307 2.00753 A40 1.89793 -0.00071 0.00003 0.00103 0.00106 1.89899 A41 1.94603 0.00003 0.00051 0.00098 0.00146 1.94749 A42 1.92916 -0.00013 -0.00024 0.00121 0.00096 1.93012 A43 1.89977 -0.00009 0.00080 0.00164 0.00244 1.90221 A44 1.91783 -0.00021 0.00135 -0.00174 -0.00043 1.91740 A45 1.88815 0.00017 -0.00031 -0.00175 -0.00196 1.88620 A46 1.91633 0.00013 -0.00174 0.00435 0.00257 1.91890 A47 2.02570 -0.00009 -0.00034 0.00388 0.00348 2.02919 A48 1.83551 0.00016 0.00038 -0.00239 -0.00199 1.83353 A49 1.87797 -0.00015 0.00053 -0.00208 -0.00155 1.87642 A50 1.92829 -0.00075 0.00199 -0.00288 -0.00096 1.92732 A51 1.87005 0.00024 -0.00171 0.00098 -0.00055 1.86950 A52 1.90290 0.00036 -0.00120 0.00069 -0.00055 1.90235 A53 1.96003 0.00022 0.00106 -0.00034 0.00063 1.96066 A54 1.90601 0.00002 0.00036 -0.00106 -0.00066 1.90535 A55 1.89542 -0.00008 -0.00064 0.00277 0.00211 1.89753 A56 1.96989 -0.00013 -0.00030 -0.00298 -0.00328 1.96661 A57 1.95066 0.00019 0.00054 0.00174 0.00228 1.95294 A58 1.85205 0.00005 0.00099 0.00071 0.00169 1.85374 A59 1.89295 0.00005 -0.00077 0.00262 0.00184 1.89479 A60 1.88957 0.00013 -0.00081 -0.00031 -0.00112 1.88845 A61 1.90687 -0.00030 0.00038 -0.00194 -0.00156 1.90531 A62 1.88697 0.00045 -0.00176 -0.00312 -0.00489 1.88209 A63 1.92581 -0.00023 0.00064 -0.00174 -0.00110 1.92471 A64 1.92238 0.00016 -0.00105 0.00178 0.00076 1.92315 A65 1.81312 -0.00013 -0.00023 0.00191 0.00176 1.81488 A66 1.94834 -0.00028 0.00233 0.00091 0.00319 1.95153 A67 1.96340 0.00003 0.00007 0.00005 0.00006 1.96346 A68 1.88496 0.00023 0.00132 -0.00072 0.00052 1.88548 A69 1.95311 0.00002 -0.00086 0.00469 0.00377 1.95688 A70 1.94096 -0.00005 -0.00037 0.00011 -0.00024 1.94072 A71 1.80903 0.00001 -0.00040 -0.00001 -0.00022 1.80881 A72 1.94193 0.00002 -0.00119 0.00009 -0.00113 1.94080 A73 1.92952 -0.00021 0.00147 -0.00407 -0.00264 1.92688 A74 1.93367 -0.00015 0.00017 -0.00189 -0.00171 1.93196 A75 1.85509 -0.00007 0.00170 -0.00042 0.00128 1.85637 A76 1.96265 -0.00001 -0.00035 -0.00022 -0.00058 1.96207 A77 1.92552 0.00009 -0.00072 0.00103 0.00030 1.92582 A78 1.89666 0.00021 -0.00067 0.00064 -0.00003 1.89663 A79 1.88965 -0.00007 -0.00012 0.00094 0.00082 1.89047 A80 1.83141 0.00028 -0.00153 0.00103 -0.00050 1.83090 A81 1.92958 0.00015 0.00040 -0.00040 -0.00000 1.92958 A82 1.94640 -0.00020 -0.00074 0.00008 -0.00065 1.94575 A83 1.94896 -0.00040 0.00031 -0.00024 0.00006 1.94902 A84 1.91077 0.00009 0.00083 -0.00001 0.00082 1.91159 A85 1.89673 0.00008 0.00068 -0.00043 0.00025 1.89698 A86 1.97443 0.00063 0.00077 0.00037 0.00113 1.97555 A87 1.96727 -0.00050 -0.00044 0.00023 -0.00020 1.96707 A88 1.81033 -0.00010 0.00045 -0.00014 0.00031 1.81065 A89 1.98132 -0.00023 -0.00026 -0.00147 -0.00172 1.97960 A90 1.88213 -0.00012 0.00016 0.00008 0.00024 1.88237 A91 1.83155 0.00033 -0.00069 0.00112 0.00043 1.83197 A92 2.14834 0.00058 -0.00042 -0.00048 -0.00090 2.14744 A93 1.99653 -0.00047 -0.00004 0.00032 0.00027 1.99681 A94 2.13586 -0.00012 0.00073 -0.00035 0.00038 2.13624 A95 2.14482 -0.00019 0.00033 -0.00001 0.00032 2.14514 A96 2.13975 0.00063 -0.00052 -0.00073 -0.00126 2.13848 A97 1.99860 -0.00043 0.00020 0.00072 0.00092 1.99952 A98 2.10138 0.00006 -0.00008 -0.00005 -0.00014 2.10125 A99 2.21746 0.00004 0.00006 -0.00005 0.00001 2.21747 A100 1.96433 -0.00009 0.00002 0.00010 0.00012 1.96445 A101 2.15744 -0.00013 0.00009 -0.00024 -0.00015 2.15729 A102 2.00022 -0.00010 0.00024 0.00024 0.00048 2.00070 A103 2.12551 0.00023 -0.00032 -0.00002 -0.00033 2.12518 A104 2.09462 0.00013 -0.00011 -0.00000 -0.00012 2.09450 A105 2.06740 -0.00014 0.00049 0.00014 0.00063 2.06803 A106 2.12114 0.00001 -0.00037 -0.00012 -0.00049 2.12065 D1 -2.25022 -0.00052 -0.00840 -0.03799 -0.04638 -2.29659 D2 -0.37414 -0.00265 -0.00452 -0.03705 -0.04159 -0.41574 D3 1.88526 0.00024 -0.00478 -0.03094 -0.03571 1.84954 D4 -2.91729 0.00215 0.00894 0.00173 0.01059 -2.90670 D5 1.49710 -0.00096 0.00510 -0.00230 0.00283 1.49994 D6 -0.81038 0.00009 0.00722 -0.00451 0.00276 -0.80762 D7 0.76593 0.00030 0.00814 -0.06019 -0.05207 0.71387 D8 2.55648 0.00019 0.00733 -0.06378 -0.05641 2.50007 D9 -1.43865 -0.00138 0.00580 -0.06457 -0.05879 -1.49744 D10 -2.36388 0.00088 0.00159 0.06880 0.07038 -2.29349 D11 1.97269 0.00069 0.00262 0.06942 0.07204 2.04473 D12 -0.24031 -0.00024 0.00139 0.06715 0.06855 -0.17176 D13 -0.64379 0.00128 0.00566 0.00675 0.01242 -0.63137 D14 1.29526 0.00105 0.00461 0.01029 0.01489 1.31015 D15 -2.75114 -0.00008 0.00343 0.00625 0.00969 -2.74144 D16 1.43643 -0.00112 -0.01367 0.00413 -0.00955 1.42688 D17 -0.45372 0.00003 -0.01317 0.00054 -0.01263 -0.46635 D18 -2.66966 0.00162 -0.01114 0.00653 -0.00461 -2.67427 D19 2.84145 0.00004 -0.00244 -0.00616 -0.00860 2.83285 D20 0.76171 -0.00012 -0.00124 -0.00597 -0.00721 0.75450 D21 -1.34613 -0.00010 -0.00056 -0.00745 -0.00800 -1.35413 D22 -2.74586 -0.00057 0.00403 -0.01762 -0.01359 -2.75945 D23 -0.63705 -0.00017 0.00416 -0.01963 -0.01547 -0.65251 D24 1.50029 0.00012 0.00393 -0.01754 -0.01361 1.48668 D25 -1.34288 0.00023 -0.00697 0.00122 -0.00574 -1.34862 D26 0.79641 0.00034 -0.00780 0.00376 -0.00404 0.79237 D27 2.87353 0.00011 -0.00645 0.00282 -0.00362 2.86991 D28 -2.17404 -0.00054 0.00642 -0.03142 -0.02504 -2.19907 D29 -0.20202 -0.00057 0.00553 -0.03174 -0.02615 -0.22817 D30 1.97603 -0.00058 0.00534 -0.03164 -0.02631 1.94972 D31 -2.75798 0.00029 -0.00339 -0.01241 -0.01573 -2.77371 D32 1.54498 0.00014 -0.00323 -0.01447 -0.01777 1.52721 D33 -0.62253 0.00044 -0.00423 -0.01271 -0.01694 -0.63947 D34 -1.15059 -0.00011 -0.00146 -0.01257 -0.01403 -1.16462 D35 3.04050 -0.00010 -0.00172 -0.01251 -0.01422 3.02628 D36 0.97574 0.00004 -0.00244 -0.01326 -0.01570 0.96004 D37 3.08268 0.00019 -0.00253 0.00406 0.00154 3.08422 D38 -1.09673 -0.00005 -0.00287 0.00418 0.00131 -1.09541 D39 1.01563 0.00002 -0.00222 0.00342 0.00119 1.01682 D40 -3.04688 -0.00003 -0.00556 -0.00216 -0.00772 -3.05460 D41 0.02108 -0.00021 -0.00155 -0.00980 -0.01136 0.00973 D42 -2.22853 -0.00001 -0.00401 0.00524 0.00122 -2.22732 D43 -0.00094 -0.00014 -0.00372 0.00772 0.00395 0.00302 D44 2.04391 -0.00015 -0.00423 0.00663 0.00239 2.04630 D45 2.39155 0.00017 0.00713 -0.01098 -0.00384 2.38770 D46 0.25129 0.00020 0.00570 -0.00945 -0.00369 0.24761 D47 -1.79691 -0.00002 0.00806 -0.01363 -0.00558 -1.80249 D48 3.13017 0.00099 -0.00546 -0.00146 -0.00693 3.12325 D49 0.97692 -0.00033 -0.00396 0.00182 -0.00214 0.97477 D50 -1.13875 -0.00015 -0.00515 -0.00176 -0.00691 -1.14566 D51 -0.87546 -0.00006 0.00564 -0.00580 -0.00017 -0.87563 D52 1.40194 -0.00027 0.00556 -0.00733 -0.00177 1.40017 D53 -2.90988 -0.00016 0.00481 -0.00599 -0.00119 -2.91107 D54 1.17385 -0.00013 0.01790 -0.01127 0.00667 1.18052 D55 -0.97490 -0.00013 0.01749 -0.01041 0.00703 -0.96787 D56 -3.04788 0.00000 0.01674 -0.00835 0.00838 -3.03950 D57 -1.87392 -0.00001 0.01482 -0.00770 0.00716 -1.86675 D58 2.26052 -0.00001 0.01440 -0.00684 0.00752 2.26805 D59 0.18754 0.00012 0.01365 -0.00478 0.00887 0.19641 D60 0.08284 0.00015 -0.00085 -0.00349 -0.00436 0.07848 D61 -3.06498 -0.00019 -0.00045 -0.00770 -0.00818 -3.07316 D62 3.12969 0.00006 0.00213 -0.00704 -0.00490 3.12478 D63 -0.01813 -0.00028 0.00253 -0.01126 -0.00872 -0.02685 D64 3.07388 -0.00002 0.00037 0.00585 0.00620 3.08007 D65 -0.07244 -0.00007 0.00260 0.00208 0.00466 -0.06778 D66 0.02743 0.00019 -0.00292 0.00949 0.00658 0.03401 D67 -3.11889 0.00014 -0.00069 0.00571 0.00504 -3.11385 D68 3.13725 -0.00011 -0.00073 0.00107 0.00033 3.13757 D69 0.00186 0.00024 -0.00114 0.00526 0.00412 0.00598 D70 -0.00820 -0.00015 0.00179 0.00467 0.00645 -0.00174 D71 3.13960 0.00019 0.00138 0.00886 0.01025 -3.13334 D72 -3.14022 0.00005 0.00043 0.00177 0.00220 -3.13802 D73 0.00622 -0.00008 -0.00008 0.00289 0.00282 0.00904 D74 0.00526 0.00010 -0.00211 -0.00187 -0.00398 0.00128 D75 -3.13149 -0.00004 -0.00262 -0.00074 -0.00336 -3.13485 D76 1.19277 0.00000 0.01559 -0.00537 0.01016 1.20293 D77 -3.00367 -0.00006 0.01547 -0.00631 0.00922 -2.99445 D78 -0.90009 -0.00000 0.01560 -0.00377 0.01184 -0.88825 D79 -3.01068 0.00005 0.01400 -0.00450 0.00944 -3.00124 D80 -0.92393 -0.00001 0.01388 -0.00545 0.00850 -0.91543 D81 1.17965 0.00004 0.01402 -0.00290 0.01112 1.19077 D82 -0.89545 0.00003 0.01478 -0.00624 0.00847 -0.88698 D83 1.19129 -0.00003 0.01466 -0.00719 0.00753 1.19882 D84 -2.98831 0.00003 0.01479 -0.00464 0.01015 -2.97816 D85 -0.84815 -0.00001 -0.00023 0.01039 0.01016 -0.83799 D86 -3.01939 -0.00020 -0.00014 0.00828 0.00814 -3.01124 D87 1.19660 0.00006 0.00029 0.00931 0.00960 1.20620 D88 1.16599 0.00023 -0.00014 0.00535 0.00521 1.17120 D89 -1.00525 0.00004 -0.00005 0.00324 0.00319 -1.00206 D90 -3.07245 0.00030 0.00038 0.00427 0.00465 -3.06780 D91 -2.98450 0.00003 0.00041 0.00863 0.00905 -2.97545 D92 1.12745 -0.00016 0.00050 0.00652 0.00703 1.13448 D93 -0.93975 0.00010 0.00093 0.00755 0.00849 -0.93126 D94 1.80275 -0.00018 0.00004 -0.00549 -0.00544 1.79732 D95 -0.24334 -0.00005 0.00019 -0.00305 -0.00287 -0.24621 D96 -2.36332 0.00014 -0.00094 -0.00478 -0.00574 -2.36907 D97 -2.31625 -0.00037 0.00133 -0.00640 -0.00507 -2.32132 D98 1.92084 -0.00025 0.00147 -0.00397 -0.00250 1.91834 D99 -0.19914 -0.00005 0.00034 -0.00569 -0.00537 -0.20452 D100 -0.26665 -0.00033 0.00198 -0.00856 -0.00658 -0.27323 D101 -2.31275 -0.00021 0.00213 -0.00612 -0.00401 -2.31675 D102 1.85046 -0.00001 0.00099 -0.00785 -0.00689 1.84357 D103 -2.46273 -0.00045 -0.00462 0.00211 -0.00254 -2.46527 D104 -0.38834 -0.00032 -0.00521 0.00715 0.00192 -0.38642 D105 1.68560 -0.00055 -0.00426 0.00240 -0.00187 1.68372 D106 1.70006 0.00018 -0.00660 0.00524 -0.00136 1.69870 D107 -2.50874 0.00031 -0.00720 0.01029 0.00309 -2.50564 D108 -0.43480 0.00008 -0.00625 0.00553 -0.00070 -0.43550 D109 -0.40963 0.00006 -0.00730 0.00491 -0.00238 -0.41201 D110 1.66476 0.00019 -0.00790 0.00996 0.00208 1.66684 D111 -2.54449 -0.00004 -0.00695 0.00520 -0.00171 -2.54620 D112 3.03386 0.00003 0.00196 -0.00506 -0.00310 3.03076 D113 -1.19989 -0.00009 0.00372 -0.00610 -0.00238 -1.20228 D114 0.86929 0.00000 0.00275 -0.00397 -0.00122 0.86807 D115 -1.06669 0.00004 0.00139 -0.00579 -0.00440 -1.07109 D116 0.98274 -0.00009 0.00315 -0.00683 -0.00368 0.97906 D117 3.05192 0.00001 0.00217 -0.00469 -0.00252 3.04940 D118 0.98952 0.00005 0.00019 -0.00576 -0.00556 0.98396 D119 3.03895 -0.00007 0.00196 -0.00680 -0.00484 3.03410 D120 -1.17505 0.00002 0.00098 -0.00466 -0.00368 -1.17873 D121 0.38193 0.00004 0.00601 0.00241 0.00843 0.39035 D122 -1.64491 -0.00025 0.00509 0.00107 0.00617 -1.63874 D123 2.55581 -0.00018 0.00598 0.00295 0.00890 2.56472 D124 2.40079 0.00038 0.00415 -0.00097 0.00320 2.40399 D125 0.37396 0.00010 0.00323 -0.00232 0.00094 0.37490 D126 -1.70851 0.00017 0.00412 -0.00044 0.00368 -1.70483 D127 -1.77249 -0.00002 0.00684 0.00135 0.00821 -1.76429 D128 2.48386 -0.00031 0.00592 0.00001 0.00595 2.48981 D129 0.40139 -0.00024 0.00681 0.00189 0.00868 0.41007 D130 -2.99660 0.00016 -0.00135 0.00217 0.00082 -2.99578 D131 1.19567 0.00003 -0.00106 0.00215 0.00109 1.19677 D132 -0.90563 0.00013 -0.00265 0.00284 0.00019 -0.90545 D133 1.18920 0.00034 -0.00219 0.00412 0.00194 1.19114 D134 -0.90171 0.00020 -0.00189 0.00410 0.00221 -0.89950 D135 -3.00302 0.00030 -0.00348 0.00479 0.00131 -3.00171 D136 -0.88427 0.00007 -0.00089 0.00218 0.00130 -0.88297 D137 -2.97518 -0.00006 -0.00059 0.00216 0.00157 -2.97360 D138 1.20670 0.00004 -0.00218 0.00285 0.00067 1.20737 D139 -1.20895 -0.00030 -0.00082 0.00220 0.00138 -1.20757 D140 2.80392 0.00004 -0.00067 0.00288 0.00222 2.80613 D141 0.78260 -0.00015 0.00023 0.00229 0.00252 0.78512 D142 0.82313 -0.00011 -0.00228 0.00308 0.00080 0.82393 D143 -1.44719 0.00023 -0.00213 0.00376 0.00163 -1.44556 D144 2.81468 0.00004 -0.00123 0.00317 0.00193 2.81661 D145 2.93264 -0.00020 -0.00062 0.00264 0.00203 2.93467 D146 0.66232 0.00014 -0.00046 0.00332 0.00286 0.66518 D147 -1.35900 -0.00005 0.00044 0.00273 0.00317 -1.35583 D148 0.26180 -0.00015 0.00215 0.00466 0.00682 0.26862 D149 -2.95283 -0.00029 0.00605 -0.00292 0.00314 -2.94969 D150 2.53571 0.00008 0.00260 0.00406 0.00666 2.54236 D151 -0.67893 -0.00007 0.00650 -0.00352 0.00298 -0.67594 D152 -1.69653 0.00001 0.00221 0.00409 0.00630 -1.69023 D153 1.37202 -0.00013 0.00612 -0.00349 0.00263 1.37465 D154 -3.13460 -0.00019 -0.00061 -0.00414 -0.00475 -3.13935 D155 -0.00027 -0.00017 0.00020 -0.00124 -0.00104 -0.00131 D156 0.00176 -0.00004 -0.00007 -0.00535 -0.00542 -0.00366 D157 3.13608 -0.00003 0.00074 -0.00245 -0.00170 3.13438 D158 -0.01828 -0.00001 0.00156 -0.00044 0.00111 -0.01717 D159 3.13081 -0.00003 0.00071 -0.00344 -0.00272 3.12809 D160 3.12836 0.00005 -0.00083 0.00360 0.00276 3.13112 D161 -0.00574 0.00003 -0.00168 0.00061 -0.00107 -0.00681 Item Value Threshold Converged? Maximum Force 0.007162 0.002500 NO RMS Force 0.000686 0.001667 YES Maximum Displacement 0.333437 0.010000 NO RMS Displacement 0.079666 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.109708 -0.841974 -1.838602 2 15 0 -2.194922 -2.301658 -0.349885 3 8 0 -1.335366 -0.964073 -0.725796 4 8 0 0.947487 -0.075637 -0.910842 5 8 0 -3.711627 -1.763461 -0.414550 6 8 0 0.460798 -2.324375 -1.975653 7 8 0 -1.892784 -2.607220 1.168862 8 8 0 -3.476047 -0.806557 2.297632 9 8 0 4.593621 3.787848 0.611001 10 8 0 3.240461 3.615192 -1.639418 11 8 0 -4.268643 2.354550 0.564615 12 8 0 -5.856496 0.264646 2.997898 13 8 0 -6.655662 0.706943 -1.767029 14 8 0 3.279592 0.866237 0.559435 15 8 0 -5.590421 -0.775509 0.185717 16 8 0 -0.516491 -0.138238 -3.068446 17 8 0 -1.932366 -3.416697 -1.287274 18 8 0 -7.351249 2.308799 -0.362289 19 8 0 5.530495 -0.008042 -1.283184 20 8 0 8.137746 -2.767207 1.257463 21 7 0 5.540663 0.341073 0.993391 22 7 0 6.813518 -1.361709 0.033289 23 6 0 2.107277 0.527818 -1.531469 24 6 0 -4.210825 -0.490369 -0.032324 25 6 0 4.530917 1.412961 0.910892 26 6 0 2.700960 1.534341 -0.568137 27 6 0 -3.555236 0.116026 1.216493 28 6 0 4.840254 2.570886 -0.066800 29 6 0 3.813504 2.376855 -1.215007 30 6 0 -4.329269 1.395709 1.606356 31 6 0 -5.815273 1.077390 1.814733 32 6 0 -6.406082 0.317260 0.617159 33 6 0 -6.830395 1.238280 -0.544638 34 6 0 5.930415 -0.324487 -0.169383 35 6 0 7.358148 -1.830531 1.250898 36 6 0 6.005228 -0.067636 2.229202 37 6 0 6.875218 -1.085271 2.401056 38 1 0 -0.274295 -2.991199 -1.983936 39 1 0 -2.442686 -2.056395 1.785273 40 1 0 -4.367569 -0.867003 2.701960 41 1 0 3.973562 4.286395 0.044739 42 1 0 3.816486 3.995683 -2.321922 43 1 0 -3.353428 2.662922 0.470156 44 1 0 -6.781354 0.069476 3.216960 45 1 0 -6.289443 -0.191708 -1.660780 46 1 0 7.108902 -1.847134 -0.805598 47 1 0 1.800534 1.042919 -2.448054 48 1 0 2.842294 -0.248658 -1.761758 49 1 0 -4.088676 0.203713 -0.871978 50 1 0 4.483352 1.836606 1.918281 51 1 0 1.908165 2.207839 -0.216410 52 1 0 -2.524016 0.382267 0.965976 53 1 0 5.876744 2.538712 -0.421220 54 1 0 4.273291 1.848040 -2.050939 55 1 0 -3.922396 1.778297 2.551900 56 1 0 -6.373547 2.008903 1.948781 57 1 0 -7.334720 -0.165751 0.949857 58 1 0 5.619670 0.500582 3.066956 59 1 0 7.225887 -1.368576 3.383000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1667203 0.0371280 0.0354262 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4968.9785275407 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21611074 A.U. after 12 cycles Convg = 0.7436D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003933531 RMS 0.000650921 Step number 31 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.38D-01 RLast= 1.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00299 0.00353 0.00430 0.00545 Eigenvalues --- 0.00718 0.00950 0.00988 0.01008 0.01178 Eigenvalues --- 0.01332 0.01371 0.01392 0.01493 0.01614 Eigenvalues --- 0.02028 0.02447 0.02566 0.02603 0.02643 Eigenvalues --- 0.02671 0.02739 0.02798 0.02842 0.02952 Eigenvalues --- 0.03253 0.03353 0.03455 0.03510 0.03712 Eigenvalues --- 0.04072 0.04234 0.04438 0.04794 0.04865 Eigenvalues --- 0.05010 0.05054 0.05239 0.05286 0.05353 Eigenvalues --- 0.05457 0.05486 0.05544 0.05627 0.05716 Eigenvalues --- 0.05847 0.05853 0.05975 0.06288 0.06372 Eigenvalues --- 0.06572 0.06712 0.07073 0.07170 0.07300 Eigenvalues --- 0.07556 0.07712 0.08180 0.08579 0.08913 Eigenvalues --- 0.10706 0.10854 0.11454 0.11607 0.12675 Eigenvalues --- 0.13393 0.13885 0.14354 0.14807 0.15266 Eigenvalues --- 0.15376 0.15673 0.15847 0.15979 0.16000 Eigenvalues --- 0.16012 0.16028 0.16060 0.16101 0.16223 Eigenvalues --- 0.16329 0.16550 0.16608 0.16722 0.17245 Eigenvalues --- 0.17414 0.18124 0.18569 0.18836 0.20036 Eigenvalues --- 0.20457 0.20875 0.21416 0.22071 0.22194 Eigenvalues --- 0.22422 0.22979 0.23277 0.24002 0.24592 Eigenvalues --- 0.24650 0.24798 0.24981 0.25089 0.25398 Eigenvalues --- 0.25758 0.26092 0.26459 0.26680 0.27030 Eigenvalues --- 0.27631 0.27894 0.28090 0.28833 0.30502 Eigenvalues --- 0.33630 0.33930 0.33970 0.34068 0.34287 Eigenvalues --- 0.34340 0.34423 0.34433 0.34450 0.34601 Eigenvalues --- 0.34854 0.36578 0.37494 0.37571 0.38206 Eigenvalues --- 0.38650 0.39300 0.41198 0.41336 0.41629 Eigenvalues --- 0.41833 0.42414 0.45356 0.48500 0.48762 Eigenvalues --- 0.49632 0.51143 0.51247 0.51317 0.51432 Eigenvalues --- 0.51462 0.51740 0.53563 0.54768 0.55645 Eigenvalues --- 0.56378 0.57299 0.61035 0.62393 0.63500 Eigenvalues --- 0.68064 0.73559 0.77605 0.79113 0.86681 Eigenvalues --- 0.90999 0.92825 0.93556 0.94317 0.94784 Eigenvalues --- 0.96303 0.98310 1.00472 1.01496 1.03674 Eigenvalues --- 1.191841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.276 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05044 0.19553 -0.34294 0.12107 -0.11780 DIIS coeff's: 0.09371 Cosine: 0.667 > 0.620 Length: 1.325 GDIIS step was calculated using 6 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.08456419 RMS(Int)= 0.00068054 Iteration 2 RMS(Cart)= 0.00222548 RMS(Int)= 0.00003797 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00003797 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13688 -0.00184 -0.00035 0.00337 0.00302 3.13989 R2 3.02691 -0.00042 0.00070 0.00147 0.00217 3.02908 R3 3.01278 0.00051 -0.00063 -0.00199 -0.00263 3.01015 R4 2.78581 0.00076 -0.00014 0.00019 0.00006 2.78587 R5 3.08742 -0.00198 -0.00058 -0.00452 -0.00510 3.08232 R6 3.04371 0.00066 0.00084 0.00073 0.00158 3.04529 R7 2.98268 0.00228 -0.00118 0.00083 -0.00036 2.98233 R8 2.79714 -0.00038 -0.00024 0.00076 0.00052 2.79767 R9 2.73485 0.00004 -0.00034 -0.00008 -0.00041 2.73444 R10 2.68318 0.00038 0.00070 0.00195 0.00265 2.68584 R11 1.87558 -0.00067 0.00038 0.00276 0.00315 1.87873 R12 1.87623 0.00295 -0.00179 -0.00030 -0.00209 1.87413 R13 2.68999 0.00071 -0.00032 -0.00044 -0.00076 2.68922 R14 1.85342 -0.00046 0.00025 -0.00083 -0.00058 1.85284 R15 2.67330 0.00036 0.00107 0.00120 0.00228 2.67558 R16 1.84544 0.00056 -0.00077 -0.00016 -0.00093 1.84451 R17 2.70038 0.00014 -0.00069 -0.00094 -0.00163 2.69875 R18 1.83448 -0.00034 0.00004 -0.00015 -0.00011 1.83437 R19 2.67800 -0.00003 0.00007 0.00031 0.00039 2.67839 R20 1.83375 -0.00013 -0.00001 0.00001 0.00000 1.83375 R21 2.71367 -0.00031 0.00080 0.00047 0.00127 2.71494 R22 1.83356 -0.00009 0.00003 -0.00005 -0.00002 1.83355 R23 2.54032 0.00033 -0.00061 -0.00052 -0.00113 2.53919 R24 1.84476 0.00158 -0.00084 0.00036 -0.00048 1.84428 R25 2.66461 0.00058 0.00060 0.00050 0.00110 2.66571 R26 2.70739 -0.00107 0.00052 -0.00053 0.00003 2.70742 R27 2.69386 -0.00062 0.00028 -0.00166 -0.00138 2.69248 R28 2.70276 0.00030 -0.00031 0.00051 0.00020 2.70296 R29 2.27596 0.00008 0.00015 0.00022 0.00038 2.27634 R30 2.31492 -0.00047 0.00021 -0.00019 0.00002 2.31493 R31 2.30297 0.00019 0.00016 0.00009 0.00025 2.30322 R32 2.78716 -0.00116 -0.00059 -0.00031 -0.00090 2.78626 R33 2.63677 0.00155 -0.00109 0.00041 -0.00069 2.63609 R34 2.61172 0.00050 0.00017 0.00060 0.00076 2.61247 R35 2.60260 0.00112 -0.00035 0.00052 0.00017 2.60277 R36 2.67180 0.00057 -0.00053 0.00010 -0.00043 2.67137 R37 1.91471 0.00089 -0.00047 0.00034 -0.00014 1.91458 R38 2.86189 0.00016 -0.00060 0.00080 0.00020 2.86209 R39 2.06970 0.00005 -0.00004 0.00032 0.00028 2.06998 R40 2.06681 0.00011 0.00024 0.00015 0.00039 2.06720 R41 2.90124 0.00207 -0.00056 0.00116 0.00061 2.90185 R42 2.07155 0.00009 0.00006 0.00021 0.00027 2.07182 R43 2.92289 -0.00028 -0.00003 -0.00076 -0.00084 2.92204 R44 2.06713 0.00003 -0.00006 0.00000 -0.00006 2.06707 R45 2.90676 0.00039 -0.00041 0.00041 0.00004 2.90680 R46 2.07512 0.00026 -0.00006 -0.00014 -0.00019 2.07493 R47 2.92066 -0.00009 0.00028 -0.00115 -0.00087 2.91978 R48 2.06755 0.00022 -0.00020 0.00029 0.00009 2.06764 R49 2.93379 -0.00065 -0.00018 -0.00315 -0.00337 2.93043 R50 2.07092 0.00009 -0.00032 0.00093 0.00062 2.07153 R51 2.06130 -0.00001 0.00021 -0.00032 -0.00011 2.06119 R52 2.89872 0.00024 -0.00034 0.00020 -0.00013 2.89858 R53 2.07524 -0.00004 -0.00004 -0.00008 -0.00012 2.07511 R54 2.90369 0.00015 -0.00074 0.00048 -0.00026 2.90343 R55 2.06781 0.00004 -0.00014 -0.00002 -0.00017 2.06764 R56 2.91416 0.00072 -0.00044 0.00128 0.00084 2.91499 R57 2.07557 -0.00013 0.00016 -0.00026 -0.00010 2.07547 R58 2.74596 0.00141 -0.00081 0.00050 -0.00030 2.74566 R59 2.55078 -0.00001 0.00005 -0.00011 -0.00006 2.55072 R60 2.04698 0.00092 -0.00061 0.00046 -0.00015 2.04683 R61 2.04182 0.00079 -0.00047 0.00047 0.00000 2.04182 A1 1.70544 0.00141 -0.00067 -0.00065 -0.00131 1.70413 A2 1.82704 -0.00189 -0.00222 -0.00044 -0.00266 1.82438 A3 1.97212 0.00003 0.00172 -0.00218 -0.00044 1.97168 A4 1.83223 -0.00124 0.00292 0.00159 0.00451 1.83674 A5 2.02299 0.00044 -0.00031 -0.00108 -0.00137 2.02162 A6 2.06110 0.00105 -0.00149 0.00238 0.00089 2.06199 A7 1.78505 -0.00001 0.00155 0.00477 0.00632 1.79137 A8 1.85373 -0.00034 0.00008 -0.00131 -0.00122 1.85251 A9 1.95811 -0.00033 -0.00200 0.00022 -0.00178 1.95633 A10 1.85832 0.00120 -0.00078 -0.00245 -0.00322 1.85510 A11 1.97504 0.00017 0.00048 -0.00153 -0.00105 1.97399 A12 2.01482 -0.00060 0.00074 0.00067 0.00142 2.01624 A13 2.21796 -0.00393 -0.00077 0.00702 0.00625 2.22421 A14 2.07149 -0.00002 0.00040 0.00095 0.00136 2.07285 A15 2.23936 0.00370 0.00001 -0.00425 -0.00424 2.23512 A16 1.93948 0.00089 -0.00055 0.00392 0.00337 1.94285 A17 1.96489 0.00115 -0.00121 0.00159 0.00038 1.96527 A18 1.87809 0.00123 -0.00027 0.00114 0.00087 1.87896 A19 1.84631 -0.00097 0.00125 -0.00372 -0.00247 1.84384 A20 1.88653 0.00055 -0.00044 0.00098 0.00054 1.88707 A21 1.90384 -0.00003 -0.00018 0.00045 0.00027 1.90411 A22 1.90416 0.00038 -0.00070 0.00067 -0.00003 1.90413 A23 1.88983 0.00006 0.00012 0.00052 0.00064 1.89047 A24 1.95387 -0.00055 -0.00048 -0.00064 -0.00070 1.95317 A25 2.03223 0.00041 0.00045 0.00074 0.00117 2.03340 A26 2.08435 -0.00167 0.00085 -0.00069 0.00019 2.08454 A27 2.08870 0.00118 -0.00086 0.00033 -0.00049 2.08821 A28 2.10622 0.00047 -0.00026 0.00019 -0.00007 2.10615 A29 2.24396 0.00021 -0.00032 0.00035 0.00002 2.24398 A30 2.01076 -0.00017 0.00013 -0.00038 -0.00025 2.01050 A31 2.02846 -0.00004 0.00019 0.00003 0.00022 2.02869 A32 1.89494 0.00014 0.00029 -0.00059 -0.00030 1.89464 A33 1.90768 -0.00004 0.00063 -0.00047 0.00016 1.90785 A34 1.91010 -0.00014 0.00026 0.00026 0.00052 1.91062 A35 1.90662 0.00022 -0.00034 0.00116 0.00082 1.90744 A36 1.92019 -0.00015 -0.00030 -0.00065 -0.00095 1.91924 A37 1.92400 -0.00002 -0.00053 0.00028 -0.00025 1.92374 A38 1.77428 -0.00081 -0.00151 -0.00036 -0.00186 1.77241 A39 2.00753 0.00286 -0.00126 -0.00198 -0.00323 2.00430 A40 1.89899 -0.00132 0.00094 -0.00105 -0.00010 1.89889 A41 1.94749 -0.00047 0.00082 0.00060 0.00139 1.94888 A42 1.93012 0.00007 0.00004 0.00056 0.00059 1.93071 A43 1.90221 -0.00039 0.00086 0.00206 0.00292 1.90513 A44 1.91740 0.00006 -0.00188 0.00320 0.00127 1.91868 A45 1.88620 0.00044 -0.00067 -0.00135 -0.00189 1.88431 A46 1.91890 -0.00013 0.00141 -0.00024 0.00113 1.92003 A47 2.02919 -0.00079 0.00202 0.00017 0.00212 2.03131 A48 1.83353 0.00045 0.00021 -0.00077 -0.00053 1.83300 A49 1.87642 -0.00002 -0.00098 -0.00110 -0.00209 1.87433 A50 1.92732 -0.00062 -0.00007 -0.00284 -0.00299 1.92434 A51 1.86950 0.00023 -0.00121 -0.00180 -0.00279 1.86671 A52 1.90235 0.00032 0.00021 0.00146 0.00161 1.90396 A53 1.96066 0.00007 0.00041 0.00103 0.00133 1.96198 A54 1.90535 0.00007 -0.00023 0.00086 0.00068 1.90603 A55 1.89753 -0.00005 0.00089 0.00134 0.00222 1.89974 A56 1.96661 0.00063 -0.00006 -0.00253 -0.00260 1.96401 A57 1.95294 -0.00072 0.00057 0.00055 0.00113 1.95406 A58 1.85374 0.00008 -0.00018 0.00090 0.00071 1.85446 A59 1.89479 0.00021 0.00075 0.00185 0.00259 1.89739 A60 1.88845 -0.00004 -0.00097 0.00071 -0.00026 1.88819 A61 1.90531 -0.00016 -0.00020 -0.00153 -0.00172 1.90359 A62 1.88209 0.00057 -0.00240 -0.00218 -0.00458 1.87750 A63 1.92471 -0.00025 0.00081 -0.00323 -0.00243 1.92228 A64 1.92315 0.00020 -0.00039 0.00483 0.00447 1.92761 A65 1.81488 -0.00034 0.00057 -0.00006 0.00061 1.81548 A66 1.95153 -0.00033 0.00156 -0.00029 0.00121 1.95275 A67 1.96346 0.00013 -0.00020 0.00041 0.00017 1.96363 A68 1.88548 0.00045 0.00058 0.00449 0.00496 1.89044 A69 1.95688 -0.00040 0.00188 -0.00149 0.00033 1.95722 A70 1.94072 -0.00004 0.00016 -0.00068 -0.00048 1.94024 A71 1.80881 0.00005 -0.00040 -0.00173 -0.00193 1.80689 A72 1.94080 -0.00009 -0.00144 0.00034 -0.00113 1.93967 A73 1.92688 0.00004 -0.00082 -0.00084 -0.00172 1.92516 A74 1.93196 0.00008 -0.00061 -0.00061 -0.00121 1.93075 A75 1.85637 -0.00013 0.00023 0.00129 0.00152 1.85789 A76 1.96207 0.00006 -0.00003 -0.00039 -0.00043 1.96164 A77 1.92582 0.00003 0.00002 -0.00085 -0.00084 1.92498 A78 1.89663 0.00007 -0.00011 0.00059 0.00049 1.89712 A79 1.89047 -0.00011 0.00054 -0.00005 0.00049 1.89096 A80 1.83090 0.00004 -0.00014 -0.00041 -0.00055 1.83036 A81 1.92958 0.00026 -0.00050 0.00115 0.00065 1.93022 A82 1.94575 -0.00005 -0.00029 0.00022 -0.00007 1.94568 A83 1.94902 -0.00028 -0.00010 0.00006 -0.00004 1.94897 A84 1.91159 0.00012 0.00067 0.00029 0.00096 1.91255 A85 1.89698 -0.00008 0.00035 -0.00125 -0.00090 1.89608 A86 1.97555 0.00045 0.00001 0.00203 0.00203 1.97759 A87 1.96707 -0.00047 0.00033 -0.00134 -0.00101 1.96605 A88 1.81065 -0.00006 -0.00012 -0.00010 -0.00022 1.81043 A89 1.97960 -0.00004 -0.00023 -0.00125 -0.00148 1.97813 A90 1.88237 -0.00004 0.00019 -0.00007 0.00012 1.88249 A91 1.83197 0.00015 -0.00019 0.00082 0.00063 1.83260 A92 2.14744 0.00077 -0.00061 0.00078 0.00017 2.14760 A93 1.99681 -0.00059 -0.00006 -0.00033 -0.00039 1.99642 A94 2.13624 -0.00018 0.00061 -0.00036 0.00025 2.13649 A95 2.14514 -0.00028 0.00015 0.00040 0.00056 2.14570 A96 2.13848 0.00092 -0.00058 -0.00001 -0.00059 2.13789 A97 1.99952 -0.00064 0.00043 -0.00046 -0.00005 1.99947 A98 2.10125 0.00010 -0.00006 0.00017 0.00011 2.10135 A99 2.21747 0.00000 -0.00023 0.00008 -0.00015 2.21732 A100 1.96445 -0.00010 0.00028 -0.00022 0.00006 1.96451 A101 2.15729 -0.00015 -0.00010 -0.00022 -0.00034 2.15695 A102 2.00070 -0.00013 0.00044 -0.00024 0.00021 2.00090 A103 2.12518 0.00028 -0.00034 0.00047 0.00014 2.12532 A104 2.09450 0.00021 -0.00013 0.00024 0.00010 2.09460 A105 2.06803 -0.00022 0.00040 -0.00016 0.00025 2.06828 A106 2.12065 0.00001 -0.00026 -0.00008 -0.00034 2.12031 D1 -2.29659 0.00140 -0.00187 -0.00906 -0.01094 -2.30754 D2 -0.41574 0.00011 0.00049 -0.00768 -0.00719 -0.42292 D3 1.84954 0.00004 -0.00192 -0.00647 -0.00839 1.84116 D4 -2.90670 -0.00064 0.00360 -0.00176 0.00184 -2.90486 D5 1.49994 0.00119 0.00551 -0.00144 0.00407 1.50401 D6 -0.80762 0.00050 0.00515 -0.00526 -0.00012 -0.80774 D7 0.71387 -0.00040 0.00047 -0.05090 -0.05042 0.66344 D8 2.50007 0.00011 -0.00002 -0.05124 -0.05126 2.44881 D9 -1.49744 0.00042 0.00114 -0.04932 -0.04818 -1.54563 D10 -2.29349 0.00173 0.00755 0.06803 0.07557 -2.21792 D11 2.04473 0.00054 0.00774 0.06928 0.07702 2.12175 D12 -0.17176 0.00177 0.00806 0.06923 0.07730 -0.09446 D13 -0.63137 0.00098 0.00196 0.01192 0.01389 -0.61748 D14 1.31015 0.00102 0.00243 0.01153 0.01396 1.32410 D15 -2.74144 0.00130 0.00315 0.00943 0.01258 -2.72886 D16 1.42688 0.00086 -0.00665 0.02170 0.01506 1.44194 D17 -0.46635 0.00052 -0.00811 0.01790 0.00979 -0.45656 D18 -2.67427 -0.00026 -0.00867 0.02143 0.01276 -2.66151 D19 2.83285 0.00014 -0.00154 -0.00066 -0.00221 2.83064 D20 0.75450 -0.00018 -0.00167 -0.00145 -0.00312 0.75139 D21 -1.35413 -0.00005 -0.00157 -0.00166 -0.00323 -1.35736 D22 -2.75945 -0.00067 -0.00262 -0.02042 -0.02306 -2.78251 D23 -0.65251 -0.00031 -0.00331 -0.02096 -0.02426 -0.67678 D24 1.48668 0.00017 -0.00233 -0.02046 -0.02279 1.46389 D25 -1.34862 0.00031 -0.00096 0.00304 0.00208 -1.34654 D26 0.79237 0.00051 0.00041 0.00400 0.00441 0.79678 D27 2.86991 -0.00004 0.00037 0.00302 0.00339 2.87330 D28 -2.19907 -0.00024 -0.02368 -0.03739 -0.06113 -2.26020 D29 -0.22817 -0.00046 -0.02388 -0.04026 -0.06408 -0.29225 D30 1.94972 -0.00032 -0.02381 -0.03860 -0.06242 1.88730 D31 -2.77371 0.00044 0.00350 0.02630 0.02988 -2.74383 D32 1.52721 0.00033 0.00265 0.02655 0.02911 1.55632 D33 -0.63947 0.00060 0.00221 0.02927 0.03148 -0.60799 D34 -1.16462 -0.00006 -0.00521 -0.00479 -0.01000 -1.17462 D35 3.02628 -0.00006 -0.00503 -0.00421 -0.00924 3.01704 D36 0.96004 0.00013 -0.00581 -0.00474 -0.01054 0.94950 D37 3.08422 0.00017 0.00119 -0.00029 0.00090 3.08512 D38 -1.09541 -0.00001 0.00073 0.00015 0.00087 -1.09454 D39 1.01682 0.00003 0.00062 -0.00050 0.00012 1.01694 D40 -3.05460 0.00006 -0.00553 -0.00587 -0.01140 -3.06600 D41 0.00973 -0.00001 -0.00638 -0.00457 -0.01096 -0.00123 D42 -2.22732 0.00044 -0.00902 -0.00411 -0.01315 -2.24047 D43 0.00302 -0.00022 -0.00823 -0.00263 -0.01092 -0.00790 D44 2.04630 -0.00007 -0.00901 -0.00486 -0.01388 2.03242 D45 2.38770 0.00023 0.00759 0.00783 0.01544 2.40315 D46 0.24761 0.00038 0.00786 0.00944 0.01739 0.26500 D47 -1.80249 0.00014 0.00738 0.00808 0.01546 -1.78704 D48 3.12325 0.00190 -0.00442 -0.00742 -0.01184 3.11141 D49 0.97477 -0.00076 -0.00242 -0.00515 -0.00758 0.96720 D50 -1.14566 0.00000 -0.00410 -0.00858 -0.01267 -1.15833 D51 -0.87563 0.00009 0.00032 0.00433 0.00465 -0.87098 D52 1.40017 0.00002 0.00030 0.00317 0.00348 1.40364 D53 -2.91107 -0.00004 0.00016 0.00348 0.00364 -2.90743 D54 1.18052 -0.00011 0.00390 0.00420 0.00815 1.18867 D55 -0.96787 -0.00014 0.00483 0.00325 0.00804 -0.95983 D56 -3.03950 0.00001 0.00474 0.00509 0.00982 -3.02968 D57 -1.86675 -0.00001 0.00636 0.00612 0.01253 -1.85422 D58 2.26805 -0.00005 0.00729 0.00517 0.01242 2.28046 D59 0.19641 0.00011 0.00719 0.00701 0.01420 0.21061 D60 0.07848 0.00011 -0.00259 0.00242 -0.00017 0.07830 D61 -3.07316 -0.00005 -0.00187 -0.00487 -0.00675 -3.07990 D62 3.12478 0.00005 -0.00511 0.00048 -0.00462 3.12016 D63 -0.02685 -0.00011 -0.00439 -0.00680 -0.01119 -0.03805 D64 3.08007 -0.00015 0.00099 0.00183 0.00282 3.08289 D65 -0.06778 -0.00013 0.00034 0.00256 0.00290 -0.06488 D66 0.03401 0.00007 0.00341 0.00383 0.00724 0.04124 D67 -3.11385 0.00009 0.00276 0.00456 0.00732 -3.10653 D68 3.13757 -0.00004 0.00278 -0.00197 0.00081 3.13838 D69 0.00598 0.00012 0.00206 0.00528 0.00734 0.01332 D70 -0.00174 -0.00015 0.00469 -0.00005 0.00464 0.00289 D71 -3.13334 0.00001 0.00397 0.00720 0.01117 -3.12217 D72 -3.13802 0.00006 0.00009 0.00308 0.00318 -3.13484 D73 0.00904 -0.00009 0.00136 -0.00038 0.00100 0.01003 D74 0.00128 0.00017 -0.00184 0.00114 -0.00069 0.00059 D75 -3.13485 0.00002 -0.00056 -0.00231 -0.00287 -3.13772 D76 1.20293 -0.00013 -0.00666 0.01572 0.00899 1.21192 D77 -2.99445 -0.00021 -0.00796 0.01218 0.00429 -2.99015 D78 -0.88825 -0.00018 -0.00672 0.01513 0.00842 -0.87983 D79 -3.00124 0.00004 -0.00592 0.01549 0.00948 -2.99176 D80 -0.91543 -0.00005 -0.00722 0.01194 0.00479 -0.91064 D81 1.19077 -0.00002 -0.00598 0.01489 0.00891 1.19968 D82 -0.88698 0.00005 -0.00698 0.01616 0.00910 -0.87788 D83 1.19882 -0.00003 -0.00828 0.01261 0.00440 1.20323 D84 -2.97816 -0.00000 -0.00704 0.01556 0.00853 -2.96963 D85 -0.83799 -0.00047 0.00625 0.00308 0.00933 -0.82865 D86 -3.01124 -0.00013 0.00501 0.00277 0.00777 -3.00347 D87 1.20620 -0.00004 0.00537 0.00316 0.00853 1.21473 D88 1.17120 0.00002 0.00407 0.00174 0.00580 1.17700 D89 -1.00206 0.00036 0.00282 0.00142 0.00424 -0.99781 D90 -3.06780 0.00046 0.00318 0.00182 0.00500 -3.06280 D91 -2.97545 -0.00046 0.00523 0.00426 0.00949 -2.96596 D92 1.13448 -0.00012 0.00399 0.00394 0.00793 1.14241 D93 -0.93126 -0.00003 0.00435 0.00433 0.00869 -0.92257 D94 1.79732 -0.00027 0.00524 -0.01021 -0.00496 1.79236 D95 -0.24621 -0.00007 0.00508 -0.00553 -0.00046 -0.24667 D96 -2.36907 0.00015 0.00415 -0.00584 -0.00170 -2.37077 D97 -2.32132 -0.00041 0.00366 -0.00693 -0.00326 -2.32458 D98 1.91834 -0.00021 0.00350 -0.00225 0.00124 1.91958 D99 -0.20452 0.00001 0.00256 -0.00256 -0.00000 -0.20452 D100 -0.27323 -0.00034 0.00447 -0.00860 -0.00414 -0.27737 D101 -2.31675 -0.00014 0.00431 -0.00392 0.00035 -2.31640 D102 1.84357 0.00009 0.00337 -0.00423 -0.00089 1.84269 D103 -2.46527 -0.00030 -0.00639 -0.01177 -0.01818 -2.48344 D104 -0.38642 -0.00053 -0.00419 -0.01230 -0.01650 -0.40292 D105 1.68372 -0.00049 -0.00605 -0.01412 -0.02016 1.66356 D106 1.69870 0.00027 -0.00575 -0.00766 -0.01341 1.68529 D107 -2.50564 0.00005 -0.00355 -0.00819 -0.01173 -2.51737 D108 -0.43550 0.00008 -0.00542 -0.01001 -0.01540 -0.45090 D109 -0.41201 0.00017 -0.00634 -0.01032 -0.01664 -0.42864 D110 1.66684 -0.00005 -0.00414 -0.01085 -0.01495 1.65188 D111 -2.54620 -0.00002 -0.00600 -0.01267 -0.01862 -2.56483 D112 3.03076 -0.00017 -0.00198 0.00086 -0.00112 3.02964 D113 -1.20228 -0.00027 -0.00206 0.00156 -0.00051 -1.20278 D114 0.86807 -0.00034 -0.00147 0.00136 -0.00011 0.86796 D115 -1.07109 0.00029 -0.00113 -0.00065 -0.00178 -1.07287 D116 0.97906 0.00020 -0.00121 0.00004 -0.00117 0.97789 D117 3.04940 0.00012 -0.00061 -0.00016 -0.00077 3.04863 D118 0.98396 0.00026 -0.00198 0.00039 -0.00159 0.98237 D119 3.03410 0.00017 -0.00206 0.00109 -0.00097 3.03313 D120 -1.17873 0.00009 -0.00147 0.00089 -0.00058 -1.17931 D121 0.39035 0.00020 0.00310 0.01828 0.02138 0.41173 D122 -1.63874 -0.00017 0.00178 0.01469 0.01648 -1.62225 D123 2.56472 -0.00011 0.00406 0.01567 0.01971 2.58442 D124 2.40399 0.00057 0.00100 0.01427 0.01531 2.41930 D125 0.37490 0.00020 -0.00032 0.01068 0.01041 0.38532 D126 -1.70483 0.00025 0.00196 0.01166 0.01364 -1.69119 D127 -1.76429 0.00003 0.00313 0.01410 0.01726 -1.74703 D128 2.48981 -0.00034 0.00181 0.01051 0.01236 2.50217 D129 0.41007 -0.00028 0.00409 0.01150 0.01558 0.42566 D130 -2.99578 0.00009 -0.00205 0.00161 -0.00044 -2.99622 D131 1.19677 -0.00009 -0.00130 0.00045 -0.00086 1.19591 D132 -0.90545 0.00011 -0.00212 0.00179 -0.00034 -0.90578 D133 1.19114 0.00006 -0.00146 0.00204 0.00058 1.19171 D134 -0.89950 -0.00013 -0.00072 0.00088 0.00016 -0.89934 D135 -3.00171 0.00008 -0.00154 0.00221 0.00068 -3.00104 D136 -0.88297 0.00003 -0.00166 0.00184 0.00018 -0.88279 D137 -2.97360 -0.00016 -0.00092 0.00068 -0.00024 -2.97384 D138 1.20737 0.00005 -0.00174 0.00202 0.00028 1.20765 D139 -1.20757 -0.00021 0.00194 -0.00241 -0.00047 -1.20804 D140 2.80613 0.00008 0.00168 -0.00122 0.00046 2.80659 D141 0.78512 -0.00006 0.00192 -0.00147 0.00045 0.78557 D142 0.82393 -0.00017 0.00140 -0.00216 -0.00077 0.82316 D143 -1.44556 0.00012 0.00113 -0.00096 0.00016 -1.44539 D144 2.81661 -0.00002 0.00137 -0.00122 0.00015 2.81677 D145 2.93467 -0.00025 0.00240 -0.00260 -0.00020 2.93447 D146 0.66518 0.00004 0.00213 -0.00140 0.00073 0.66592 D147 -1.35583 -0.00010 0.00238 -0.00166 0.00072 -1.35511 D148 0.26862 -0.00022 0.00461 -0.00037 0.00424 0.27285 D149 -2.94969 -0.00024 0.00370 0.00097 0.00468 -2.94501 D150 2.54236 -0.00005 0.00472 0.00013 0.00484 2.54720 D151 -0.67594 -0.00007 0.00382 0.00147 0.00528 -0.67066 D152 -1.69023 -0.00002 0.00470 -0.00010 0.00461 -1.68562 D153 1.37465 -0.00004 0.00380 0.00125 0.00505 1.37970 D154 -3.13935 -0.00013 -0.00122 -0.00690 -0.00812 3.13572 D155 -0.00131 -0.00021 0.00029 -0.00641 -0.00612 -0.00743 D156 -0.00366 0.00003 -0.00260 -0.00317 -0.00576 -0.00942 D157 3.13438 -0.00004 -0.00109 -0.00267 -0.00376 3.13062 D158 -0.01717 -0.00002 0.00040 0.00157 0.00196 -0.01520 D159 3.12809 0.00006 -0.00116 0.00106 -0.00010 3.12799 D160 3.13112 -0.00004 0.00109 0.00079 0.00188 3.13300 D161 -0.00681 0.00004 -0.00047 0.00028 -0.00018 -0.00699 Item Value Threshold Converged? Maximum Force 0.003934 0.002500 NO RMS Force 0.000651 0.001667 YES Maximum Displacement 0.367432 0.010000 NO RMS Displacement 0.084162 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.130355 -0.791162 -1.779032 2 15 0 -2.189755 -2.301091 -0.297392 3 8 0 -1.325745 -0.960069 -0.637413 4 8 0 0.952846 -0.064428 -0.847426 5 8 0 -3.710073 -1.777528 -0.404329 6 8 0 0.426933 -2.267606 -1.995569 7 8 0 -1.934945 -2.611953 1.228744 8 8 0 -3.585924 -0.838847 2.311214 9 8 0 4.588307 3.748845 0.756402 10 8 0 3.215490 3.658558 -1.488383 11 8 0 -4.313644 2.337861 0.579641 12 8 0 -5.995044 0.219884 2.926190 13 8 0 -6.604936 0.709772 -1.862764 14 8 0 3.329308 0.814637 0.594430 15 8 0 -5.612644 -0.790874 0.113235 16 8 0 -0.569972 -0.033028 -2.964481 17 8 0 -1.889701 -3.408735 -1.232730 18 8 0 -7.351475 2.299048 -0.470358 19 8 0 5.573143 0.070156 -1.327166 20 8 0 8.273679 -2.750997 1.041576 21 7 0 5.607319 0.308321 0.963474 22 7 0 6.901599 -1.318013 -0.094857 23 6 0 2.095466 0.567625 -1.470920 24 6 0 -4.225714 -0.503694 -0.041688 25 6 0 4.579453 1.365262 0.946326 26 6 0 2.712135 1.533282 -0.480415 27 6 0 -3.624408 0.095059 1.238143 28 6 0 4.848614 2.570534 0.015813 29 6 0 3.802903 2.410634 -1.118046 30 6 0 -4.416256 1.368932 1.608962 31 6 0 -5.908511 1.044645 1.753016 32 6 0 -6.447362 0.295331 0.524690 33 6 0 -6.825747 1.229133 -0.643341 34 6 0 5.992559 -0.292804 -0.234920 35 6 0 7.470027 -1.836022 1.091273 36 6 0 6.090829 -0.155762 2.172625 37 6 0 6.981643 -1.163801 2.283175 38 1 0 -0.306155 -2.938518 -1.966341 39 1 0 -2.515736 -2.077021 1.828824 40 1 0 -4.492967 -0.909322 2.676798 41 1 0 3.992720 4.284242 0.198423 42 1 0 3.761729 4.053986 -2.186618 43 1 0 -3.397754 2.654933 0.532249 44 1 0 -6.927317 0.019176 3.105100 45 1 0 -6.234926 -0.186501 -1.751987 46 1 0 7.201458 -1.749852 -0.960926 47 1 0 1.764994 1.120168 -2.357124 48 1 0 2.826223 -0.196228 -1.752299 49 1 0 -4.066048 0.192026 -0.873843 50 1 0 4.545986 1.744873 1.971642 51 1 0 1.926790 2.183704 -0.073231 52 1 0 -2.585001 0.367635 1.031990 53 1 0 5.878240 2.574353 -0.360391 54 1 0 4.251932 1.915485 -1.979962 55 1 0 -4.049205 1.743161 2.573874 56 1 0 -6.475522 1.972687 1.872999 57 1 0 -7.387436 -0.193390 0.813922 58 1 0 5.702078 0.359729 3.042295 59 1 0 7.346539 -1.491369 3.245981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1703309 0.0366779 0.0349147 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4963.2456795496 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21648324 A.U. after 12 cycles Convg = 0.5383D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003748834 RMS 0.000603181 Step number 32 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 2.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00138 0.00200 0.00321 0.00425 0.00545 Eigenvalues --- 0.00715 0.00954 0.01004 0.01046 0.01177 Eigenvalues --- 0.01332 0.01374 0.01388 0.01493 0.01529 Eigenvalues --- 0.02025 0.02463 0.02572 0.02603 0.02661 Eigenvalues --- 0.02667 0.02743 0.02799 0.02844 0.03022 Eigenvalues --- 0.03265 0.03362 0.03470 0.03512 0.03724 Eigenvalues --- 0.04130 0.04304 0.04423 0.04771 0.04869 Eigenvalues --- 0.04901 0.05008 0.05222 0.05276 0.05365 Eigenvalues --- 0.05469 0.05502 0.05534 0.05628 0.05722 Eigenvalues --- 0.05845 0.05856 0.05957 0.06287 0.06372 Eigenvalues --- 0.06575 0.06725 0.07067 0.07137 0.07330 Eigenvalues --- 0.07559 0.07760 0.08182 0.08580 0.08888 Eigenvalues --- 0.10726 0.10993 0.11470 0.11621 0.12668 Eigenvalues --- 0.13368 0.13861 0.14321 0.14861 0.15279 Eigenvalues --- 0.15381 0.15698 0.15845 0.15985 0.16000 Eigenvalues --- 0.16014 0.16030 0.16042 0.16115 0.16214 Eigenvalues --- 0.16376 0.16520 0.16609 0.16703 0.17351 Eigenvalues --- 0.17409 0.18430 0.18547 0.18768 0.20028 Eigenvalues --- 0.20550 0.21195 0.21416 0.21991 0.22287 Eigenvalues --- 0.22418 0.22703 0.23276 0.23868 0.24492 Eigenvalues --- 0.24631 0.24876 0.25037 0.25103 0.25393 Eigenvalues --- 0.25785 0.26052 0.26246 0.26616 0.26965 Eigenvalues --- 0.27648 0.27903 0.28093 0.28836 0.30384 Eigenvalues --- 0.33638 0.33823 0.33961 0.34067 0.34291 Eigenvalues --- 0.34340 0.34422 0.34436 0.34447 0.34581 Eigenvalues --- 0.34850 0.36607 0.37449 0.37537 0.38160 Eigenvalues --- 0.38701 0.39154 0.41184 0.41340 0.41630 Eigenvalues --- 0.41804 0.43233 0.45310 0.48498 0.48651 Eigenvalues --- 0.49624 0.51135 0.51247 0.51314 0.51441 Eigenvalues --- 0.51640 0.51704 0.53114 0.54539 0.55284 Eigenvalues --- 0.56063 0.57562 0.61038 0.62093 0.63104 Eigenvalues --- 0.68007 0.74189 0.77719 0.79121 0.84009 Eigenvalues --- 0.91790 0.92780 0.93008 0.94264 0.94790 Eigenvalues --- 0.96262 0.97658 1.00481 1.00839 1.03637 Eigenvalues --- 1.122531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.79603 -0.83638 -0.20197 -0.15828 0.28643 DIIS coeff's: -0.17117 -0.34130 0.58595 -0.28236 -0.04078 DIIS coeff's: 0.02702 -0.10594 0.19855 -0.03981 -0.19629 DIIS coeff's: 0.21025 -0.10602 0.25778 0.03455 -0.32193 DIIS coeff's: 0.20760 -0.02726 0.03647 -0.05549 0.06039 DIIS coeff's: 0.27722 -0.16654 0.12646 0.01056 -0.05640 DIIS coeff's: -0.00423 -0.00311 Cosine: 0.045 > 0.000 Length: 8.318 GDIIS step was calculated using 32 of the last 32 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.12215697 RMS(Int)= 0.02302126 Iteration 2 RMS(Cart)= 0.02089125 RMS(Int)= 0.00394275 Iteration 3 RMS(Cart)= 0.00396310 RMS(Int)= 0.00026406 Iteration 4 RMS(Cart)= 0.00008637 RMS(Int)= 0.00024916 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024916 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13989 -0.00143 -0.00863 0.00087 -0.00776 3.13213 R2 3.02908 -0.00112 0.00009 -0.00009 0.00001 3.02909 R3 3.01015 0.00019 0.00264 -0.00143 0.00121 3.01136 R4 2.78587 0.00088 -0.00053 0.00023 -0.00029 2.78558 R5 3.08232 -0.00104 -0.00306 -0.00223 -0.00530 3.07702 R6 3.04529 0.00003 0.00040 -0.00001 0.00038 3.04567 R7 2.98233 0.00217 0.00481 0.00004 0.00485 2.98718 R8 2.79767 0.00004 -0.00265 0.00027 -0.00238 2.79529 R9 2.73444 -0.00006 -0.00029 -0.00047 -0.00077 2.73367 R10 2.68584 -0.00020 0.00179 -0.00035 0.00144 2.68728 R11 1.87873 -0.00070 -0.00351 0.00068 -0.00284 1.87589 R12 1.87413 0.00375 -0.00489 0.00133 -0.00356 1.87058 R13 2.68922 0.00088 -0.00214 0.00132 -0.00083 2.68840 R14 1.85284 -0.00027 -0.00248 -0.00070 -0.00319 1.84966 R15 2.67558 -0.00021 0.00198 0.00107 0.00305 2.67863 R16 1.84451 0.00095 -0.00365 0.00116 -0.00249 1.84201 R17 2.69875 0.00062 -0.00738 0.00133 -0.00605 2.69270 R18 1.83437 -0.00048 -0.00074 -0.00037 -0.00110 1.83327 R19 2.67839 -0.00017 0.00062 0.00018 0.00080 2.67919 R20 1.83375 -0.00017 -0.00011 -0.00004 -0.00014 1.83361 R21 2.71494 -0.00063 -0.00218 -0.00054 -0.00273 2.71221 R22 1.83355 -0.00008 -0.00022 -0.00003 -0.00025 1.83330 R23 2.53919 0.00066 0.00017 -0.00053 -0.00036 2.53883 R24 1.84428 0.00177 0.00052 0.00030 0.00082 1.84510 R25 2.66571 0.00046 0.00248 0.00057 0.00288 2.66858 R26 2.70742 -0.00096 0.00015 -0.00029 0.00026 2.70768 R27 2.69248 -0.00032 -0.00208 -0.00032 -0.00239 2.69009 R28 2.70296 0.00027 0.00080 0.00010 0.00088 2.70384 R29 2.27634 -0.00019 -0.00006 0.00019 0.00014 2.27648 R30 2.31493 -0.00055 -0.00132 -0.00025 -0.00157 2.31336 R31 2.30322 0.00005 0.00002 -0.00007 -0.00005 2.30318 R32 2.78626 -0.00126 -0.00330 -0.00020 -0.00350 2.78276 R33 2.63609 0.00199 0.00229 0.00104 0.00331 2.63940 R34 2.61247 0.00031 0.00136 0.00014 0.00149 2.61397 R35 2.60277 0.00119 0.00147 0.00022 0.00170 2.60446 R36 2.67137 0.00063 -0.00061 -0.00014 -0.00074 2.67064 R37 1.91458 0.00094 0.00063 -0.00005 0.00058 1.91516 R38 2.86209 0.00005 -0.00201 0.00075 -0.00126 2.86083 R39 2.06998 -0.00003 0.00068 -0.00023 0.00045 2.07044 R40 2.06720 0.00006 0.00019 0.00017 0.00036 2.06756 R41 2.90185 0.00190 0.00010 0.00161 0.00169 2.90354 R42 2.07182 0.00001 0.00038 -0.00019 0.00019 2.07201 R43 2.92204 -0.00052 0.00497 -0.00095 0.00347 2.92551 R44 2.06707 0.00013 0.00088 -0.00002 0.00087 2.06794 R45 2.90680 0.00010 0.00074 -0.00021 0.00104 2.90784 R46 2.07493 0.00030 0.00038 0.00020 0.00058 2.07550 R47 2.91978 -0.00000 -0.00058 -0.00075 -0.00129 2.91849 R48 2.06764 0.00021 0.00160 -0.00031 0.00130 2.06894 R49 2.93043 -0.00035 -0.00541 -0.00047 -0.00607 2.92436 R50 2.07153 0.00004 -0.00072 0.00028 -0.00045 2.07109 R51 2.06119 -0.00000 0.00144 -0.00065 0.00078 2.06197 R52 2.89858 0.00022 -0.00068 -0.00020 -0.00089 2.89769 R53 2.07511 -0.00004 0.00076 -0.00026 0.00049 2.07561 R54 2.90343 0.00014 -0.00010 0.00112 0.00103 2.90447 R55 2.06764 0.00006 0.00042 -0.00013 0.00029 2.06793 R56 2.91499 0.00065 0.00126 0.00039 0.00165 2.91664 R57 2.07547 -0.00008 -0.00017 -0.00010 -0.00027 2.07520 R58 2.74566 0.00153 0.00111 0.00017 0.00130 2.74695 R59 2.55072 -0.00003 -0.00051 -0.00012 -0.00064 2.55008 R60 2.04683 0.00095 0.00066 -0.00000 0.00066 2.04749 R61 2.04182 0.00079 0.00075 -0.00009 0.00066 2.04248 A1 1.70413 0.00106 0.00875 0.00009 0.00865 1.71278 A2 1.82438 -0.00042 0.00021 0.00132 0.00114 1.82552 A3 1.97168 -0.00051 -0.00402 -0.00152 -0.00535 1.96633 A4 1.83674 -0.00181 -0.00647 -0.00072 -0.00736 1.82937 A5 2.02162 0.00053 0.00389 -0.00010 0.00395 2.02557 A6 2.06199 0.00103 -0.00081 0.00092 0.00016 2.06216 A7 1.79137 -0.00027 0.00216 0.00064 0.00279 1.79416 A8 1.85251 -0.00068 -0.01195 -0.00300 -0.01495 1.83756 A9 1.95633 0.00059 0.00678 0.00144 0.00820 1.96453 A10 1.85510 0.00133 -0.00517 0.00098 -0.00418 1.85092 A11 1.97399 -0.00036 -0.00314 -0.00006 -0.00322 1.97077 A12 2.01624 -0.00056 0.00964 -0.00009 0.00950 2.02574 A13 2.22421 -0.00177 0.02963 0.00023 0.02986 2.25407 A14 2.07285 -0.00026 0.00458 -0.00055 0.00403 2.07688 A15 2.23512 0.00352 -0.00507 -0.00266 -0.00773 2.22739 A16 1.94285 0.00103 0.00582 0.00354 0.00936 1.95220 A17 1.96527 0.00085 -0.00315 -0.00128 -0.00443 1.96084 A18 1.87896 0.00091 0.00313 -0.00003 0.00310 1.88206 A19 1.84384 -0.00072 0.00722 0.00036 0.00757 1.85141 A20 1.88707 0.00046 -0.00053 0.00148 0.00096 1.88803 A21 1.90411 -0.00008 0.00100 -0.00067 0.00033 1.90444 A22 1.90413 0.00027 -0.00072 -0.00132 -0.00204 1.90209 A23 1.89047 -0.00001 -0.00333 0.00147 -0.00186 1.88861 A24 1.95317 -0.00071 -0.00839 -0.00043 -0.00653 1.94664 A25 2.03340 0.00052 0.00084 0.00336 0.00441 2.03781 A26 2.08454 -0.00143 -0.00019 0.00195 0.00182 2.08636 A27 2.08821 0.00097 -0.00094 -0.00155 -0.00242 2.08578 A28 2.10615 0.00046 0.00010 -0.00056 -0.00048 2.10567 A29 2.24398 0.00020 0.00134 0.00004 0.00139 2.24537 A30 2.01050 -0.00015 -0.00126 -0.00006 -0.00130 2.00921 A31 2.02869 -0.00005 -0.00013 0.00003 -0.00008 2.02861 A32 1.89464 0.00031 0.00160 0.00011 0.00171 1.89635 A33 1.90785 -0.00005 -0.00084 0.00046 -0.00037 1.90747 A34 1.91062 -0.00029 0.00060 -0.00185 -0.00125 1.90938 A35 1.90744 0.00023 0.00047 0.00167 0.00213 1.90957 A36 1.91924 -0.00018 -0.00068 -0.00038 -0.00107 1.91817 A37 1.92374 -0.00002 -0.00109 0.00001 -0.00110 1.92264 A38 1.77241 -0.00075 -0.00219 0.00006 -0.00224 1.77017 A39 2.00430 0.00261 -0.00411 -0.00024 -0.00435 1.99995 A40 1.89889 -0.00112 0.00104 0.00068 0.00181 1.90070 A41 1.94888 -0.00040 0.00223 -0.00078 0.00152 1.95040 A42 1.93071 0.00012 0.00129 -0.00031 0.00095 1.93167 A43 1.90513 -0.00051 0.00161 0.00055 0.00213 1.90726 A44 1.91868 -0.00017 -0.00085 -0.00131 -0.00222 1.91646 A45 1.88431 0.00066 -0.00150 -0.00013 -0.00113 1.88318 A46 1.92003 -0.00017 0.00122 -0.00021 0.00077 1.92080 A47 2.03131 -0.00094 0.00476 0.00067 0.00510 2.03641 A48 1.83300 0.00058 0.00021 0.00090 0.00118 1.83417 A49 1.87433 0.00004 -0.00381 0.00010 -0.00375 1.87058 A50 1.92434 -0.00049 -0.00379 -0.00186 -0.00615 1.91819 A51 1.86671 0.00029 -0.00983 -0.00014 -0.00840 1.85831 A52 1.90396 0.00026 0.00589 0.00099 0.00645 1.91040 A53 1.96198 -0.00015 0.00372 -0.00048 0.00239 1.96438 A54 1.90603 0.00017 0.00228 0.00117 0.00384 1.90986 A55 1.89974 -0.00006 0.00162 0.00036 0.00190 1.90164 A56 1.96401 0.00094 -0.00919 0.00119 -0.00811 1.95590 A57 1.95406 -0.00079 0.00599 -0.00010 0.00620 1.96027 A58 1.85446 -0.00007 0.00743 -0.00151 0.00595 1.86041 A59 1.89739 -0.00005 -0.00008 0.00093 0.00103 1.89842 A60 1.88819 -0.00010 -0.00002 -0.00068 -0.00082 1.88737 A61 1.90359 0.00007 -0.00452 0.00005 -0.00442 1.89917 A62 1.87750 0.00034 -0.00003 -0.00025 -0.00019 1.87731 A63 1.92228 -0.00001 -0.00468 -0.00034 -0.00512 1.91717 A64 1.92761 0.00018 0.00722 0.00036 0.00776 1.93538 A65 1.81548 -0.00050 -0.00457 -0.00006 -0.00438 1.81110 A66 1.95275 -0.00013 0.00378 -0.00076 0.00297 1.95572 A67 1.96363 0.00009 -0.00268 0.00098 -0.00187 1.96176 A68 1.89044 0.00035 0.01991 -0.00037 0.01881 1.90925 A69 1.95722 -0.00043 0.00046 0.00059 0.00070 1.95792 A70 1.94024 0.00005 0.00366 0.00040 0.00441 1.94464 A71 1.80689 0.00008 -0.00677 -0.00045 -0.00553 1.80136 A72 1.93967 -0.00014 -0.00760 -0.00041 -0.00772 1.93195 A73 1.92516 0.00008 -0.01113 0.00017 -0.01121 1.91395 A74 1.93075 0.00022 -0.00214 -0.00044 -0.00260 1.92814 A75 1.85789 -0.00039 -0.00121 0.00031 -0.00095 1.85694 A76 1.96164 0.00017 -0.00195 0.00137 -0.00054 1.96110 A77 1.92498 0.00020 0.00485 -0.00085 0.00414 1.92912 A78 1.89712 -0.00011 0.00139 0.00019 0.00152 1.89864 A79 1.89096 -0.00009 -0.00089 -0.00063 -0.00148 1.88948 A80 1.83036 0.00004 0.00280 -0.00039 0.00242 1.83278 A81 1.93022 0.00023 0.00497 -0.00109 0.00391 1.93413 A82 1.94568 -0.00003 -0.00001 0.00114 0.00110 1.94677 A83 1.94897 -0.00024 -0.00043 -0.00099 -0.00115 1.94783 A84 1.91255 0.00011 -0.00298 0.00041 -0.00257 1.90998 A85 1.89608 -0.00012 -0.00440 0.00089 -0.00356 1.89252 A86 1.97759 0.00024 0.00434 0.00004 0.00449 1.98208 A87 1.96605 -0.00041 -0.00238 -0.00092 -0.00335 1.96270 A88 1.81043 0.00002 0.00030 -0.00173 -0.00145 1.80897 A89 1.97813 0.00014 -0.00227 0.00199 -0.00028 1.97784 A90 1.88249 0.00001 0.00012 0.00010 0.00018 1.88267 A91 1.83260 0.00000 -0.00013 0.00022 0.00011 1.83271 A92 2.14760 0.00073 0.00094 -0.00033 0.00074 2.14834 A93 1.99642 -0.00050 -0.00180 -0.00003 -0.00168 1.99473 A94 2.13649 -0.00024 0.00016 0.00053 0.00083 2.13733 A95 2.14570 -0.00022 0.00143 0.00050 0.00193 2.14762 A96 2.13789 0.00093 0.00013 -0.00049 -0.00036 2.13754 A97 1.99947 -0.00071 -0.00156 0.00004 -0.00158 1.99789 A98 2.10135 0.00010 0.00072 0.00001 0.00073 2.10208 A99 2.21732 -0.00000 -0.00024 -0.00018 -0.00041 2.21690 A100 1.96451 -0.00009 -0.00048 0.00017 -0.00031 1.96420 A101 2.15695 -0.00008 -0.00008 0.00055 0.00044 2.15738 A102 2.00090 -0.00020 -0.00148 0.00017 -0.00129 1.99961 A103 2.12532 0.00027 0.00156 -0.00072 0.00086 2.12618 A104 2.09460 0.00022 0.00043 -0.00021 0.00020 2.09480 A105 2.06828 -0.00025 -0.00063 0.00002 -0.00061 2.06767 A106 2.12031 0.00004 0.00020 0.00020 0.00041 2.12072 D1 -2.30754 0.00103 0.17241 -0.02158 0.15076 -2.15678 D2 -0.42292 -0.00064 0.16785 -0.02201 0.14597 -0.27695 D3 1.84116 0.00001 0.16429 -0.02086 0.14338 1.98453 D4 -2.90486 0.00007 -0.07384 0.01484 -0.05852 -2.96338 D5 1.50401 0.00058 -0.07415 0.01357 -0.06085 1.44316 D6 -0.80774 0.00037 -0.07043 0.01304 -0.05761 -0.86535 D7 0.66344 -0.00028 0.02913 -0.01850 0.01051 0.67395 D8 2.44881 0.00015 0.03585 -0.01820 0.01788 2.46669 D9 -1.54563 0.00003 0.03497 -0.01825 0.01660 -1.52903 D10 -2.21792 0.00151 -0.15176 0.04726 -0.10454 -2.32246 D11 2.12175 0.00040 -0.14282 0.04699 -0.09580 2.02595 D12 -0.09446 0.00121 -0.15073 0.04831 -0.10241 -0.19687 D13 -0.61748 0.00136 -0.01841 0.01113 -0.00728 -0.62476 D14 1.32410 0.00096 -0.03245 0.00843 -0.02408 1.30003 D15 -2.72886 0.00101 -0.02632 0.00902 -0.01725 -2.74612 D16 1.44194 0.00045 0.16959 -0.01011 0.15949 1.60142 D17 -0.45656 0.00049 0.17407 -0.01000 0.16402 -0.29254 D18 -2.66151 0.00029 0.17550 -0.01065 0.16488 -2.49662 D19 2.83064 0.00028 0.04248 0.00033 0.04281 2.87346 D20 0.75139 -0.00015 0.04147 -0.00201 0.03945 0.79084 D21 -1.35736 0.00008 0.04295 -0.00116 0.04180 -1.31556 D22 -2.78251 -0.00044 -0.05367 -0.00330 -0.05703 -2.83954 D23 -0.67678 -0.00007 -0.05461 -0.00433 -0.05886 -0.73564 D24 1.46389 0.00023 -0.05449 -0.00325 -0.05775 1.40614 D25 -1.34654 0.00028 -0.10963 -0.00206 -0.11167 -1.45821 D26 0.79678 0.00032 -0.11198 -0.00002 -0.11174 0.68504 D27 2.87330 -0.00007 -0.10867 -0.00095 -0.10988 2.76342 D28 -2.26020 0.00010 -0.42370 -0.00276 -0.42680 -2.68700 D29 -0.29225 -0.00031 -0.43168 -0.00315 -0.43456 -0.72682 D30 1.88730 -0.00007 -0.43331 -0.00188 -0.43513 1.45218 D31 -2.74383 0.00044 0.19339 0.00048 0.19458 -2.54925 D32 1.55632 0.00036 0.18932 0.00092 0.18970 1.74601 D33 -0.60799 0.00053 0.20073 -0.00003 0.20054 -0.40744 D34 -1.17462 0.00004 0.00513 -0.00310 0.00210 -1.17252 D35 3.01704 -0.00009 0.00125 -0.00202 -0.00087 3.01618 D36 0.94950 0.00017 0.00402 -0.00222 0.00183 0.95132 D37 3.08512 0.00014 -0.00910 -0.00044 -0.00953 3.07559 D38 -1.09454 -0.00000 -0.00494 -0.00242 -0.00737 -1.10192 D39 1.01694 -0.00001 -0.00720 -0.00128 -0.00847 1.00848 D40 -3.06600 0.00032 -0.00937 0.00144 -0.00789 -3.07389 D41 -0.00123 0.00016 -0.01335 0.00396 -0.00943 -0.01066 D42 -2.24047 0.00060 -0.04452 0.00085 -0.04390 -2.28437 D43 -0.00790 -0.00024 -0.04011 0.00070 -0.03977 -0.04767 D44 2.03242 0.00009 -0.04499 0.00063 -0.04449 1.98793 D45 2.40315 0.00012 0.05646 -0.00078 0.05589 2.45904 D46 0.26500 0.00042 0.06008 0.00101 0.06182 0.32682 D47 -1.78704 0.00019 0.06067 0.00014 0.06085 -1.72618 D48 3.11141 0.00183 -0.00988 -0.00669 -0.01659 3.09481 D49 0.96720 -0.00062 -0.00480 -0.00605 -0.01084 0.95635 D50 -1.15833 0.00021 -0.00921 -0.00601 -0.01529 -1.17363 D51 -0.87098 0.00013 0.00778 0.00399 0.01166 -0.85933 D52 1.40364 0.00016 0.00632 0.00601 0.01227 1.41591 D53 -2.90743 -0.00001 0.00528 0.00490 0.01012 -2.89731 D54 1.18867 -0.00012 0.01529 0.00066 0.01614 1.20481 D55 -0.95983 -0.00015 0.01436 0.00142 0.01566 -0.94417 D56 -3.02968 -0.00008 0.01638 0.00026 0.01659 -3.01309 D57 -1.85422 -0.00004 0.02520 0.00256 0.02794 -1.82629 D58 2.28046 -0.00007 0.02427 0.00332 0.02745 2.30792 D59 0.21061 0.00001 0.02629 0.00216 0.02839 0.23899 D60 0.07830 -0.00002 0.00353 -0.00048 0.00304 0.08135 D61 -3.07990 0.00012 -0.00035 0.00277 0.00238 -3.07752 D62 3.12016 -0.00008 -0.00654 -0.00245 -0.00900 3.11116 D63 -0.03805 0.00007 -0.01042 0.00079 -0.00966 -0.04770 D64 3.08289 -0.00021 -0.00253 -0.00193 -0.00452 3.07838 D65 -0.06488 -0.00018 -0.00233 -0.00170 -0.00405 -0.06893 D66 0.04124 -0.00001 0.00745 -0.00015 0.00728 0.04852 D67 -3.10653 0.00002 0.00766 0.00008 0.00775 -3.09878 D68 3.13838 0.00008 0.00383 0.00193 0.00576 -3.13905 D69 0.01332 -0.00005 0.00769 -0.00131 0.00639 0.01971 D70 0.00289 -0.00009 0.00181 0.00086 0.00267 0.00556 D71 -3.12217 -0.00022 0.00567 -0.00238 0.00330 -3.11886 D72 -3.13484 0.00002 0.00007 0.00084 0.00095 -3.13390 D73 0.01003 -0.00003 -0.00113 0.00104 -0.00007 0.00997 D74 0.00059 0.00019 0.00212 0.00193 0.00406 0.00465 D75 -3.13772 0.00014 0.00091 0.00213 0.00305 -3.13467 D76 1.21192 -0.00020 0.01308 0.00239 0.01488 1.22680 D77 -2.99015 -0.00028 0.00052 0.00064 0.00170 -2.98846 D78 -0.87983 -0.00033 0.00670 0.00159 0.00834 -0.87149 D79 -2.99176 0.00005 0.01329 0.00398 0.01668 -2.97508 D80 -0.91064 -0.00002 0.00073 0.00223 0.00349 -0.90715 D81 1.19968 -0.00007 0.00691 0.00318 0.01014 1.20982 D82 -0.87788 0.00006 0.01177 0.00481 0.01600 -0.86189 D83 1.20323 -0.00001 -0.00079 0.00306 0.00281 1.20604 D84 -2.96963 -0.00006 0.00539 0.00401 0.00946 -2.96018 D85 -0.82865 -0.00044 0.00941 0.00456 0.01385 -0.81481 D86 -3.00347 -0.00004 0.00754 0.00317 0.01077 -2.99270 D87 1.21473 -0.00004 0.01302 0.00297 0.01593 1.23066 D88 1.17700 0.00003 0.00540 0.00393 0.00921 1.18621 D89 -0.99781 0.00043 0.00353 0.00254 0.00613 -0.99169 D90 -3.06280 0.00043 0.00902 0.00234 0.01129 -3.05151 D91 -2.96596 -0.00043 0.00957 0.00341 0.01292 -2.95304 D92 1.14241 -0.00003 0.00770 0.00202 0.00984 1.15225 D93 -0.92257 -0.00003 0.01319 0.00182 0.01500 -0.90757 D94 1.79236 -0.00011 -0.00463 -0.00263 -0.00721 1.78515 D95 -0.24667 -0.00001 0.00310 -0.00210 0.00078 -0.24589 D96 -2.37077 0.00026 0.00705 -0.00282 0.00418 -2.36659 D97 -2.32458 -0.00048 -0.00346 -0.00399 -0.00739 -2.33196 D98 1.91958 -0.00038 0.00427 -0.00346 0.00060 1.92018 D99 -0.20452 -0.00011 0.00822 -0.00418 0.00400 -0.20052 D100 -0.27737 -0.00028 -0.00313 -0.00237 -0.00550 -0.28287 D101 -2.31640 -0.00018 0.00460 -0.00183 0.00249 -2.31391 D102 1.84269 0.00009 0.00855 -0.00256 0.00589 1.84857 D103 -2.48344 -0.00026 -0.06248 -0.00253 -0.06512 -2.54856 D104 -0.40292 -0.00055 -0.05627 -0.00226 -0.05846 -0.46138 D105 1.66356 -0.00047 -0.07579 -0.00252 -0.07829 1.58527 D106 1.68529 0.00025 -0.05354 0.00016 -0.05339 1.63189 D107 -2.51737 -0.00004 -0.04733 0.00043 -0.04674 -2.56411 D108 -0.45090 0.00004 -0.06685 0.00018 -0.06656 -0.51746 D109 -0.42864 0.00018 -0.06002 -0.00125 -0.06112 -0.48976 D110 1.65188 -0.00011 -0.05381 -0.00098 -0.05446 1.59742 D111 -2.56483 -0.00003 -0.07333 -0.00124 -0.07429 -2.63911 D112 3.02964 -0.00018 0.00249 0.00163 0.00406 3.03371 D113 -1.20278 -0.00039 0.00266 0.00122 0.00385 -1.19894 D114 0.86796 -0.00046 0.00541 0.00007 0.00542 0.87338 D115 -1.07287 0.00044 -0.00512 0.00377 -0.00129 -1.07416 D116 0.97789 0.00023 -0.00495 0.00335 -0.00150 0.97639 D117 3.04863 0.00016 -0.00219 0.00221 0.00007 3.04871 D118 0.98237 0.00033 -0.00766 0.00352 -0.00418 0.97819 D119 3.03313 0.00012 -0.00749 0.00310 -0.00440 3.02873 D120 -1.17931 0.00005 -0.00473 0.00195 -0.00282 -1.18213 D121 0.41173 0.00029 0.05547 0.00265 0.05823 0.46997 D122 -1.62225 0.00003 0.03577 0.00307 0.03891 -1.58334 D123 2.58442 0.00011 0.05249 0.00372 0.05613 2.64055 D124 2.41930 0.00042 0.05092 0.00217 0.05350 2.47280 D125 0.38532 0.00016 0.03123 0.00259 0.03417 0.41949 D126 -1.69119 0.00023 0.04795 0.00324 0.05139 -1.63980 D127 -1.74703 0.00000 0.05143 0.00174 0.05330 -1.69374 D128 2.50217 -0.00026 0.03174 0.00215 0.03397 2.53614 D129 0.42566 -0.00019 0.04846 0.00281 0.05119 0.47685 D130 -2.99622 0.00004 0.01566 -0.00662 0.00904 -2.98718 D131 1.19591 -0.00014 0.00804 -0.00454 0.00347 1.19939 D132 -0.90578 0.00009 0.01565 -0.00529 0.01037 -0.89541 D133 1.19171 -0.00011 0.01627 -0.00580 0.01044 1.20215 D134 -0.89934 -0.00029 0.00865 -0.00372 0.00487 -0.89447 D135 -3.00104 -0.00006 0.01626 -0.00447 0.01177 -2.98926 D136 -0.88279 -0.00003 0.01224 -0.00515 0.00706 -0.87573 D137 -2.97384 -0.00021 0.00462 -0.00308 0.00150 -2.97235 D138 1.20765 0.00002 0.01224 -0.00383 0.00840 1.21604 D139 -1.20804 -0.00024 -0.01701 0.00157 -0.01544 -1.22348 D140 2.80659 -0.00000 -0.01556 0.00101 -0.01455 2.79205 D141 0.78557 -0.00009 -0.01420 -0.00045 -0.01464 0.77093 D142 0.82316 -0.00019 -0.01044 -0.00021 -0.01068 0.81249 D143 -1.44539 0.00005 -0.00899 -0.00077 -0.00979 -1.45518 D144 2.81677 -0.00004 -0.00763 -0.00223 -0.00987 2.80689 D145 2.93447 -0.00028 -0.01720 0.00027 -0.01695 2.91752 D146 0.66592 -0.00004 -0.01575 -0.00029 -0.01606 0.64986 D147 -1.35511 -0.00013 -0.01439 -0.00175 -0.01615 -1.37126 D148 0.27285 -0.00014 -0.00001 -0.00563 -0.00570 0.26716 D149 -2.94501 -0.00025 -0.00402 -0.00318 -0.00723 -2.95224 D150 2.54720 -0.00006 0.00192 -0.00461 -0.00265 2.54456 D151 -0.67066 -0.00016 -0.00209 -0.00215 -0.00418 -0.67484 D152 -1.68562 0.00003 0.00079 -0.00330 -0.00252 -1.68813 D153 1.37970 -0.00008 -0.00322 -0.00084 -0.00405 1.37565 D154 3.13572 0.00002 -0.00426 -0.00004 -0.00428 3.13144 D155 -0.00743 -0.00011 -0.00411 -0.00160 -0.00570 -0.01313 D156 -0.00942 0.00007 -0.00295 -0.00025 -0.00318 -0.01260 D157 3.13062 -0.00006 -0.00280 -0.00182 -0.00461 3.12601 D158 -0.01520 -0.00005 -0.00014 -0.00014 -0.00029 -0.01550 D159 3.12799 0.00008 -0.00030 0.00147 0.00118 3.12917 D160 3.13300 -0.00008 -0.00039 -0.00039 -0.00079 3.13221 D161 -0.00699 0.00005 -0.00055 0.00122 0.00068 -0.00631 Item Value Threshold Converged? Maximum Force 0.003749 0.002500 NO RMS Force 0.000603 0.001667 YES Maximum Displacement 0.662731 0.010000 NO RMS Displacement 0.123248 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.152506 -0.520939 -1.940066 2 15 0 -2.114879 -2.186186 -0.462825 3 8 0 -1.358706 -0.793364 -0.836428 4 8 0 0.924865 0.124341 -0.943947 5 8 0 -3.669493 -1.761076 -0.468526 6 8 0 0.419427 -1.969947 -2.275694 7 8 0 -1.744711 -2.469136 1.047696 8 8 0 -3.536034 -0.951776 2.267911 9 8 0 4.600824 3.650598 1.027063 10 8 0 3.391808 3.750807 -1.317643 11 8 0 -4.439619 2.274335 0.716564 12 8 0 -5.990046 -0.015555 2.989159 13 8 0 -6.705270 0.662809 -1.763772 14 8 0 3.334260 0.750911 0.580351 15 8 0 -5.602794 -0.879403 0.110730 16 8 0 -0.589870 0.330887 -3.060765 17 8 0 -1.811007 -3.271542 -1.420795 18 8 0 -7.510547 2.139831 -0.282769 19 8 0 5.692193 0.143840 -1.284239 20 8 0 8.196360 -2.921238 0.995344 21 7 0 5.584153 0.186891 1.018119 22 7 0 6.921005 -1.368175 -0.095288 23 6 0 2.108091 0.745602 -1.497711 24 6 0 -4.233055 -0.525351 -0.047103 25 6 0 4.572651 1.256994 1.032506 26 6 0 2.757083 1.593556 -0.424566 27 6 0 -3.637508 0.038951 1.252006 28 6 0 4.895044 2.529239 0.211459 29 6 0 3.900573 2.465346 -0.972481 30 6 0 -4.480904 1.253032 1.699057 31 6 0 -5.954648 0.857546 1.850582 32 6 0 -6.480129 0.141211 0.596376 33 6 0 -6.930583 1.110322 -0.517201 34 6 0 6.035786 -0.317384 -0.203577 35 6 0 7.401844 -2.000337 1.073649 36 6 0 5.976724 -0.395576 2.209759 37 6 0 6.842409 -1.427860 2.287044 38 1 0 -0.302373 -2.649578 -2.325888 39 1 0 -2.408317 -2.088048 1.675579 40 1 0 -4.405661 -1.015296 2.712609 41 1 0 4.398912 4.383023 0.416387 42 1 0 3.881919 4.072718 -2.090498 43 1 0 -3.539748 2.634268 0.669990 44 1 0 -6.911686 -0.255024 3.174651 45 1 0 -6.278016 -0.212888 -1.701008 46 1 0 7.271008 -1.728309 -0.975573 47 1 0 1.821094 1.382949 -2.341406 48 1 0 2.803857 -0.030285 -1.830849 49 1 0 -4.113735 0.211667 -0.850091 50 1 0 4.493760 1.560371 2.080953 51 1 0 2.000530 2.244394 0.034040 52 1 0 -2.617455 0.376084 1.041054 53 1 0 5.939194 2.550939 -0.120857 54 1 0 4.377672 1.982990 -1.827065 55 1 0 -4.114895 1.597591 2.675643 56 1 0 -6.557727 1.755889 2.014212 57 1 0 -7.387413 -0.409569 0.878157 58 1 0 5.535727 0.047653 3.094636 59 1 0 7.134636 -1.850000 3.238150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1703137 0.0363038 0.0348955 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4955.2962860657 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21446945 A.U. after 14 cycles Convg = 0.5565D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006947393 RMS 0.001019418 Step number 33 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.44D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00140 0.00215 0.00310 0.00382 0.00533 Eigenvalues --- 0.00713 0.00993 0.01004 0.01041 0.01160 Eigenvalues --- 0.01296 0.01342 0.01379 0.01442 0.01505 Eigenvalues --- 0.02029 0.02467 0.02571 0.02604 0.02661 Eigenvalues --- 0.02667 0.02743 0.02799 0.02844 0.02994 Eigenvalues --- 0.03251 0.03363 0.03457 0.03521 0.03728 Eigenvalues --- 0.04134 0.04328 0.04393 0.04786 0.04894 Eigenvalues --- 0.05007 0.05012 0.05218 0.05322 0.05386 Eigenvalues --- 0.05461 0.05495 0.05547 0.05607 0.05735 Eigenvalues --- 0.05835 0.05855 0.05921 0.06273 0.06299 Eigenvalues --- 0.06566 0.06726 0.07061 0.07128 0.07236 Eigenvalues --- 0.07556 0.07782 0.08203 0.08598 0.08887 Eigenvalues --- 0.10630 0.11026 0.11483 0.11636 0.12678 Eigenvalues --- 0.13412 0.13911 0.14411 0.14938 0.15328 Eigenvalues --- 0.15409 0.15694 0.15831 0.15985 0.15999 Eigenvalues --- 0.16002 0.16020 0.16035 0.16102 0.16212 Eigenvalues --- 0.16305 0.16491 0.16600 0.16621 0.17369 Eigenvalues --- 0.17537 0.18486 0.18519 0.18777 0.19869 Eigenvalues --- 0.20584 0.21171 0.21436 0.21973 0.22345 Eigenvalues --- 0.22414 0.22607 0.23253 0.23872 0.24523 Eigenvalues --- 0.24648 0.24867 0.25042 0.25138 0.25391 Eigenvalues --- 0.25745 0.26041 0.26214 0.26665 0.26967 Eigenvalues --- 0.27646 0.27697 0.28093 0.28832 0.30353 Eigenvalues --- 0.33634 0.33822 0.33959 0.34067 0.34291 Eigenvalues --- 0.34343 0.34422 0.34436 0.34448 0.34570 Eigenvalues --- 0.34823 0.36599 0.37452 0.37532 0.38136 Eigenvalues --- 0.38704 0.39174 0.41183 0.41324 0.41609 Eigenvalues --- 0.41769 0.42929 0.45336 0.48498 0.48651 Eigenvalues --- 0.49642 0.51131 0.51246 0.51314 0.51441 Eigenvalues --- 0.51661 0.51813 0.53318 0.54701 0.55272 Eigenvalues --- 0.55921 0.57526 0.61036 0.62071 0.63106 Eigenvalues --- 0.68016 0.74184 0.77699 0.79068 0.83456 Eigenvalues --- 0.91716 0.92783 0.93004 0.94264 0.94790 Eigenvalues --- 0.96262 0.97613 1.00502 1.00897 1.03683 Eigenvalues --- 1.110651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.901 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.13873581 RMS(Int)= 0.00303027 Iteration 2 RMS(Cart)= 0.01357670 RMS(Int)= 0.00001575 Iteration 3 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13213 -0.00271 0.00000 0.00615 0.00615 3.13828 R2 3.02909 -0.00167 0.00000 0.00052 0.00052 3.02961 R3 3.01136 0.00116 0.00000 -0.00370 -0.00370 3.00766 R4 2.78558 0.00061 0.00000 0.00065 0.00065 2.78623 R5 3.07702 -0.00064 0.00000 -0.00377 -0.00377 3.07326 R6 3.04567 0.00034 0.00000 0.00038 0.00038 3.04605 R7 2.98718 0.00237 0.00000 -0.00132 -0.00132 2.98586 R8 2.79529 0.00071 0.00000 0.00206 0.00206 2.79735 R9 2.73367 0.00007 0.00000 -0.00028 -0.00028 2.73339 R10 2.68728 -0.00043 0.00000 -0.00046 -0.00046 2.68682 R11 1.87589 -0.00184 0.00000 0.00377 0.00377 1.87966 R12 1.87058 0.00410 0.00000 0.00412 0.00412 1.87470 R13 2.68840 0.00076 0.00000 0.00099 0.00099 2.68939 R14 1.84966 0.00111 0.00000 0.00162 0.00162 1.85128 R15 2.67863 -0.00219 0.00000 -0.00124 -0.00124 2.67739 R16 1.84201 -0.00105 0.00000 0.00054 0.00054 1.84255 R17 2.69270 0.00161 0.00000 0.00335 0.00335 2.69606 R18 1.83327 -0.00108 0.00000 -0.00118 -0.00118 1.83209 R19 2.67919 -0.00049 0.00000 -0.00032 -0.00032 2.67887 R20 1.83361 -0.00005 0.00000 -0.00001 -0.00001 1.83360 R21 2.71221 -0.00015 0.00000 0.00156 0.00156 2.71377 R22 1.83330 -0.00012 0.00000 0.00008 0.00008 1.83338 R23 2.53883 0.00058 0.00000 -0.00093 -0.00093 2.53790 R24 1.84510 0.00147 0.00000 0.00041 0.00041 1.84551 R25 2.66858 -0.00005 0.00000 0.00057 0.00057 2.66916 R26 2.70768 -0.00001 0.00000 -0.00085 -0.00086 2.70682 R27 2.69009 0.00005 0.00000 -0.00086 -0.00086 2.68923 R28 2.70384 -0.00017 0.00000 0.00057 0.00057 2.70442 R29 2.27648 -0.00019 0.00000 0.00002 0.00002 2.27650 R30 2.31336 -0.00068 0.00000 -0.00015 -0.00015 2.31321 R31 2.30318 0.00002 0.00000 0.00008 0.00008 2.30326 R32 2.78276 -0.00177 0.00000 -0.00128 -0.00128 2.78147 R33 2.63940 0.00154 0.00000 0.00064 0.00064 2.64005 R34 2.61397 0.00014 0.00000 0.00022 0.00022 2.61419 R35 2.60446 0.00079 0.00000 0.00036 0.00036 2.60482 R36 2.67064 0.00059 0.00000 0.00027 0.00027 2.67090 R37 1.91516 0.00066 0.00000 0.00035 0.00035 1.91551 R38 2.86083 -0.00024 0.00000 0.00008 0.00008 2.86091 R39 2.07044 -0.00007 0.00000 -0.00022 -0.00022 2.07022 R40 2.06756 0.00023 0.00000 0.00071 0.00071 2.06828 R41 2.90354 0.00127 0.00000 0.00119 0.00120 2.90474 R42 2.07201 0.00004 0.00000 0.00031 0.00031 2.07232 R43 2.92551 -0.00377 0.00000 -0.00626 -0.00625 2.91926 R44 2.06794 0.00045 0.00000 0.00008 0.00008 2.06801 R45 2.90784 -0.00060 0.00000 -0.00313 -0.00313 2.90472 R46 2.07550 -0.00010 0.00000 -0.00024 -0.00024 2.07526 R47 2.91849 -0.00033 0.00000 -0.00099 -0.00100 2.91749 R48 2.06894 0.00015 0.00000 -0.00046 -0.00046 2.06848 R49 2.92436 -0.00012 0.00000 -0.00099 -0.00099 2.92337 R50 2.07109 0.00091 0.00000 0.00208 0.00208 2.07317 R51 2.06197 0.00003 0.00000 -0.00156 -0.00156 2.06041 R52 2.89769 -0.00060 0.00000 0.00062 0.00062 2.89831 R53 2.07561 -0.00003 0.00000 -0.00065 -0.00065 2.07496 R54 2.90447 -0.00011 0.00000 -0.00026 -0.00026 2.90420 R55 2.06793 0.00005 0.00000 -0.00016 -0.00016 2.06778 R56 2.91664 0.00040 0.00000 0.00089 0.00089 2.91753 R57 2.07520 -0.00003 0.00000 -0.00009 -0.00009 2.07510 R58 2.74695 0.00105 0.00000 0.00042 0.00042 2.74738 R59 2.55008 -0.00005 0.00000 -0.00004 -0.00004 2.55003 R60 2.04749 0.00067 0.00000 0.00046 0.00046 2.04795 R61 2.04248 0.00054 0.00000 0.00042 0.00042 2.04290 A1 1.71278 0.00217 0.00000 -0.00270 -0.00270 1.71008 A2 1.82552 -0.00208 0.00000 -0.00121 -0.00121 1.82431 A3 1.96633 -0.00054 0.00000 -0.00196 -0.00196 1.96436 A4 1.82937 -0.00189 0.00000 0.00021 0.00020 1.82958 A5 2.02557 0.00010 0.00000 -0.00245 -0.00246 2.02311 A6 2.06216 0.00201 0.00000 0.00663 0.00663 2.06879 A7 1.79416 -0.00236 0.00000 0.00114 0.00113 1.79530 A8 1.83756 0.00178 0.00000 0.00844 0.00843 1.84600 A9 1.96453 -0.00120 0.00000 -0.00446 -0.00447 1.96007 A10 1.85092 0.00267 0.00000 -0.00004 -0.00005 1.85086 A11 1.97077 -0.00035 0.00000 -0.00246 -0.00246 1.96831 A12 2.02574 -0.00049 0.00000 -0.00154 -0.00154 2.02420 A13 2.25407 -0.00695 0.00000 -0.01338 -0.01338 2.24069 A14 2.07688 -0.00129 0.00000 -0.00263 -0.00263 2.07425 A15 2.22739 0.00361 0.00000 0.00093 0.00093 2.22832 A16 1.95220 0.00121 0.00000 0.00640 0.00640 1.95860 A17 1.96084 0.00288 0.00000 0.00754 0.00754 1.96838 A18 1.88206 0.00161 0.00000 0.00145 0.00145 1.88351 A19 1.85141 -0.00219 0.00000 -0.00920 -0.00920 1.84221 A20 1.88803 0.00009 0.00000 0.00153 0.00153 1.88957 A21 1.90444 -0.00011 0.00000 0.00006 0.00006 1.90450 A22 1.90209 0.00135 0.00000 0.00273 0.00273 1.90483 A23 1.88861 -0.00002 0.00000 0.00138 0.00138 1.88999 A24 1.94664 -0.00053 0.00000 0.00013 0.00012 1.94676 A25 2.03781 0.00068 0.00000 -0.00022 -0.00022 2.03759 A26 2.08636 -0.00067 0.00000 -0.00066 -0.00067 2.08569 A27 2.08578 0.00028 0.00000 0.00010 0.00009 2.08588 A28 2.10567 0.00037 0.00000 0.00014 0.00014 2.10580 A29 2.24537 0.00020 0.00000 0.00016 0.00016 2.24553 A30 2.00921 -0.00013 0.00000 -0.00003 -0.00002 2.00918 A31 2.02861 -0.00007 0.00000 -0.00013 -0.00013 2.02847 A32 1.89635 0.00030 0.00000 -0.00077 -0.00077 1.89558 A33 1.90747 0.00001 0.00000 0.00183 0.00183 1.90930 A34 1.90938 -0.00024 0.00000 -0.00074 -0.00074 1.90863 A35 1.90957 -0.00018 0.00000 0.00097 0.00097 1.91054 A36 1.91817 0.00009 0.00000 -0.00169 -0.00169 1.91648 A37 1.92264 0.00002 0.00000 0.00040 0.00040 1.92305 A38 1.77017 -0.00030 0.00000 -0.00020 -0.00020 1.76998 A39 1.99995 0.00226 0.00000 -0.00131 -0.00131 1.99865 A40 1.90070 -0.00124 0.00000 -0.00062 -0.00062 1.90008 A41 1.95040 -0.00084 0.00000 -0.00008 -0.00008 1.95032 A42 1.93167 0.00029 0.00000 0.00110 0.00110 1.93277 A43 1.90726 -0.00019 0.00000 0.00105 0.00105 1.90831 A44 1.91646 0.00034 0.00000 0.00224 0.00224 1.91869 A45 1.88318 -0.00008 0.00000 -0.00305 -0.00305 1.88013 A46 1.92080 0.00021 0.00000 0.00089 0.00089 1.92170 A47 2.03641 -0.00119 0.00000 -0.00150 -0.00150 2.03490 A48 1.83417 0.00018 0.00000 -0.00046 -0.00046 1.83371 A49 1.87058 0.00062 0.00000 0.00213 0.00213 1.87271 A50 1.91819 0.00033 0.00000 -0.00112 -0.00112 1.91707 A51 1.85831 0.00038 0.00000 -0.00096 -0.00097 1.85734 A52 1.91040 -0.00027 0.00000 0.00162 0.00162 1.91202 A53 1.96438 -0.00067 0.00000 -0.00118 -0.00118 1.96319 A54 1.90986 0.00030 0.00000 0.00024 0.00024 1.91010 A55 1.90164 -0.00008 0.00000 0.00148 0.00149 1.90313 A56 1.95590 0.00053 0.00000 0.00426 0.00426 1.96016 A57 1.96027 -0.00091 0.00000 -0.00270 -0.00271 1.95756 A58 1.86041 0.00029 0.00000 -0.00490 -0.00491 1.85550 A59 1.89842 0.00035 0.00000 0.00077 0.00077 1.89918 A60 1.88737 0.00004 0.00000 0.00136 0.00136 1.88872 A61 1.89917 -0.00029 0.00000 0.00122 0.00122 1.90039 A62 1.87731 -0.00403 0.00000 -0.01827 -0.01826 1.85906 A63 1.91717 0.00120 0.00000 0.00174 0.00171 1.91888 A64 1.93538 0.00191 0.00000 0.00842 0.00839 1.94377 A65 1.81110 0.00156 0.00000 0.00277 0.00275 1.81385 A66 1.95572 0.00030 0.00000 0.00184 0.00184 1.95755 A67 1.96176 -0.00112 0.00000 0.00213 0.00211 1.96387 A68 1.90925 0.00064 0.00000 -0.00118 -0.00119 1.90806 A69 1.95792 0.00024 0.00000 -0.00090 -0.00090 1.95702 A70 1.94464 -0.00071 0.00000 -0.00059 -0.00060 1.94405 A71 1.80136 -0.00131 0.00000 -0.00365 -0.00366 1.79770 A72 1.93195 0.00070 0.00000 0.00144 0.00146 1.93340 A73 1.91395 0.00045 0.00000 0.00471 0.00471 1.91867 A74 1.92814 0.00034 0.00000 0.00122 0.00121 1.92936 A75 1.85694 0.00005 0.00000 -0.00111 -0.00111 1.85583 A76 1.96110 0.00005 0.00000 0.00156 0.00156 1.96266 A77 1.92912 -0.00035 0.00000 -0.00356 -0.00356 1.92556 A78 1.89864 0.00006 0.00000 0.00035 0.00035 1.89899 A79 1.88948 -0.00018 0.00000 0.00140 0.00140 1.89088 A80 1.83278 -0.00110 0.00000 -0.00155 -0.00155 1.83123 A81 1.93413 0.00065 0.00000 -0.00050 -0.00050 1.93363 A82 1.94677 0.00018 0.00000 -0.00025 -0.00025 1.94652 A83 1.94783 0.00037 0.00000 0.00037 0.00036 1.94819 A84 1.90998 0.00019 0.00000 0.00173 0.00173 1.91170 A85 1.89252 -0.00029 0.00000 0.00021 0.00021 1.89274 A86 1.98208 -0.00008 0.00000 -0.00035 -0.00035 1.98173 A87 1.96270 0.00019 0.00000 0.00030 0.00030 1.96301 A88 1.80897 -0.00003 0.00000 0.00012 0.00012 1.80909 A89 1.97784 -0.00023 0.00000 -0.00077 -0.00076 1.97708 A90 1.88267 0.00013 0.00000 0.00037 0.00037 1.88303 A91 1.83271 0.00003 0.00000 0.00051 0.00051 1.83322 A92 2.14834 0.00061 0.00000 0.00159 0.00159 2.14993 A93 1.99473 -0.00015 0.00000 0.00011 0.00011 1.99485 A94 2.13733 -0.00047 0.00000 -0.00178 -0.00178 2.13554 A95 2.14762 -0.00009 0.00000 0.00027 0.00027 2.14789 A96 2.13754 0.00069 0.00000 0.00010 0.00010 2.13764 A97 1.99789 -0.00060 0.00000 -0.00036 -0.00036 1.99753 A98 2.10208 0.00003 0.00000 -0.00009 -0.00009 2.10199 A99 2.21690 0.00006 0.00000 0.00026 0.00026 2.21717 A100 1.96420 -0.00010 0.00000 -0.00017 -0.00018 1.96402 A101 2.15738 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-2.58974 D32 1.74601 0.00102 0.00000 -0.03482 -0.03482 1.71119 D33 -0.40744 0.00079 0.00000 -0.03988 -0.03987 -0.44732 D34 -1.17252 -0.00012 0.00000 -0.01014 -0.01014 -1.18266 D35 3.01618 0.00008 0.00000 -0.00587 -0.00587 3.01031 D36 0.95132 0.00023 0.00000 -0.00775 -0.00774 0.94358 D37 3.07559 0.00005 0.00000 0.00925 0.00925 3.08484 D38 -1.10192 0.00018 0.00000 0.00849 0.00848 -1.09343 D39 1.00848 0.00038 0.00000 0.00824 0.00824 1.01672 D40 -3.07389 0.00058 0.00000 0.00140 0.00140 -3.07249 D41 -0.01066 0.00045 0.00000 0.00014 0.00014 -0.01052 D42 -2.28437 0.00066 0.00000 0.00100 0.00101 -2.28336 D43 -0.04767 -0.00068 0.00000 -0.00152 -0.00152 -0.04920 D44 1.98793 0.00013 0.00000 -0.00023 -0.00023 1.98770 D45 2.45904 0.00022 0.00000 0.00420 0.00420 2.46324 D46 0.32682 0.00061 0.00000 0.00687 0.00687 0.33369 D47 -1.72618 0.00063 0.00000 0.00481 0.00481 -1.72137 D48 3.09481 0.00144 0.00000 -0.00412 -0.00412 3.09070 D49 0.95635 -0.00064 0.00000 -0.00241 -0.00241 0.95394 D50 -1.17363 -0.00002 0.00000 -0.00448 -0.00448 -1.17811 D51 -0.85933 0.00045 0.00000 0.00111 0.00111 -0.85822 D52 1.41591 0.00023 0.00000 -0.00003 -0.00002 1.41589 D53 -2.89731 0.00034 0.00000 0.00077 0.00077 -2.89654 D54 1.20481 -0.00059 0.00000 -0.01089 -0.01089 1.19392 D55 -0.94417 0.00014 0.00000 -0.00750 -0.00750 -0.95167 D56 -3.01309 -0.00007 0.00000 -0.00898 -0.00898 -3.02207 D57 -1.82629 -0.00048 0.00000 -0.00654 -0.00654 -1.83283 D58 2.30792 0.00024 0.00000 -0.00315 -0.00314 2.30477 D59 0.23899 0.00003 0.00000 -0.00463 -0.00463 0.23437 D60 0.08135 0.00005 0.00000 -0.00101 -0.00101 0.08033 D61 -3.07752 0.00017 0.00000 -0.00052 -0.00052 -3.07804 D62 3.11116 -0.00006 0.00000 -0.00542 -0.00542 3.10574 D63 -0.04770 0.00006 0.00000 -0.00493 -0.00493 -0.05263 D64 3.07838 -0.00020 0.00000 -0.00056 -0.00056 3.07782 D65 -0.06893 -0.00018 0.00000 -0.00093 -0.00093 -0.06986 D66 0.04852 -0.00003 0.00000 0.00389 0.00390 0.05242 D67 -3.09878 -0.00001 0.00000 0.00353 0.00353 -3.09525 D68 -3.13905 0.00007 0.00000 0.00249 0.00249 -3.13656 D69 0.01971 -0.00004 0.00000 0.00200 0.00200 0.02170 D70 0.00556 -0.00012 0.00000 0.00233 0.00233 0.00790 D71 -3.11886 -0.00023 0.00000 0.00184 0.00184 -3.11703 D72 -3.13390 -0.00003 0.00000 0.00155 0.00155 -3.13235 D73 0.00997 -0.00003 0.00000 0.00202 0.00202 0.01199 D74 0.00465 0.00016 0.00000 0.00170 0.00170 0.00635 D75 -3.13467 0.00016 0.00000 0.00218 0.00218 -3.13249 D76 1.22680 -0.00018 0.00000 -0.00641 -0.00641 1.22040 D77 -2.98846 0.00010 0.00000 -0.00912 -0.00912 -2.99757 D78 -0.87149 -0.00024 0.00000 -0.00785 -0.00785 -0.87934 D79 -2.97508 -0.00009 0.00000 -0.00408 -0.00408 -2.97915 D80 -0.90715 0.00018 0.00000 -0.00679 -0.00679 -0.91394 D81 1.20982 -0.00015 0.00000 -0.00552 -0.00552 1.20430 D82 -0.86189 -0.00012 0.00000 -0.00403 -0.00403 -0.86591 D83 1.20604 0.00015 0.00000 -0.00674 -0.00674 1.19930 D84 -2.96018 -0.00019 0.00000 -0.00547 -0.00547 -2.96565 D85 -0.81481 -0.00095 0.00000 -0.00022 -0.00022 -0.81503 D86 -2.99270 -0.00040 0.00000 -0.00028 -0.00028 -2.99298 D87 1.23066 -0.00027 0.00000 -0.00292 -0.00292 1.22774 D88 1.18621 -0.00045 0.00000 -0.00138 -0.00137 1.18483 D89 -0.99169 0.00010 0.00000 -0.00143 -0.00143 -0.99312 D90 -3.05151 0.00023 0.00000 -0.00407 -0.00407 -3.05558 D91 -2.95304 -0.00078 0.00000 0.00071 0.00071 -2.95233 D92 1.15225 -0.00024 0.00000 0.00065 0.00065 1.15290 D93 -0.90757 -0.00010 0.00000 -0.00199 -0.00199 -0.90956 D94 1.78515 0.00084 0.00000 -0.00889 -0.00889 1.77626 D95 -0.24589 0.00047 0.00000 -0.00432 -0.00432 -0.25022 D96 -2.36659 0.00068 0.00000 -0.00960 -0.00959 -2.37618 D97 -2.33196 0.00035 0.00000 -0.00951 -0.00951 -2.34147 D98 1.92018 -0.00002 0.00000 -0.00494 -0.00494 1.91523 D99 -0.20052 0.00019 0.00000 -0.01022 -0.01021 -0.21073 D100 -0.28287 0.00030 0.00000 -0.00947 -0.00947 -0.29234 D101 -2.31391 -0.00007 0.00000 -0.00490 -0.00490 -2.31882 D102 1.84857 0.00014 0.00000 -0.01018 -0.01017 1.83840 D103 -2.54856 0.00033 0.00000 -0.00455 -0.00455 -2.55311 D104 -0.46138 0.00020 0.00000 -0.00812 -0.00811 -0.46949 D105 1.58527 0.00032 0.00000 -0.00397 -0.00396 1.58131 D106 1.63189 0.00006 0.00000 -0.00185 -0.00185 1.63005 D107 -2.56411 -0.00007 0.00000 -0.00541 -0.00541 -2.56952 D108 -0.51746 0.00006 0.00000 -0.00126 -0.00126 -0.51872 D109 -0.48976 0.00018 0.00000 -0.00241 -0.00241 -0.49217 D110 1.59742 0.00005 0.00000 -0.00597 -0.00597 1.59145 D111 -2.63911 0.00017 0.00000 -0.00182 -0.00182 -2.64093 D112 3.03371 0.00017 0.00000 0.00201 0.00201 3.03572 D113 -1.19894 0.00023 0.00000 -0.00080 -0.00080 -1.19974 D114 0.87338 -0.00015 0.00000 -0.00099 -0.00098 0.87240 D115 -1.07416 0.00047 0.00000 0.00617 0.00617 -1.06799 D116 0.97639 0.00053 0.00000 0.00336 0.00336 0.97974 D117 3.04871 0.00015 0.00000 0.00317 0.00317 3.05188 D118 0.97819 0.00055 0.00000 0.00891 0.00891 0.98710 D119 3.02873 0.00061 0.00000 0.00610 0.00610 3.03483 D120 -1.18213 0.00023 0.00000 0.00591 0.00592 -1.17622 D121 0.46997 0.00315 0.00000 0.02290 0.02290 0.49287 D122 -1.58334 0.00305 0.00000 0.02685 0.02686 -1.55648 D123 2.64055 0.00274 0.00000 0.02496 0.02497 2.66553 D124 2.47280 -0.00016 0.00000 0.00408 0.00408 2.47688 D125 0.41949 -0.00026 0.00000 0.00803 0.00803 0.42752 D126 -1.63980 -0.00057 0.00000 0.00614 0.00615 -1.63365 D127 -1.69374 0.00059 0.00000 0.00919 0.00919 -1.68455 D128 2.53614 0.00049 0.00000 0.01314 0.01314 2.54929 D129 0.47685 0.00017 0.00000 0.01126 0.01126 0.48811 D130 -2.98718 0.00027 0.00000 -0.00696 -0.00696 -2.99414 D131 1.19939 -0.00003 0.00000 -0.00560 -0.00559 1.19379 D132 -0.89541 -0.00003 0.00000 -0.00724 -0.00724 -0.90265 D133 1.20215 0.00002 0.00000 -0.00578 -0.00578 1.19637 D134 -0.89447 -0.00028 0.00000 -0.00442 -0.00442 -0.89889 D135 -2.98926 -0.00028 0.00000 -0.00606 -0.00606 -2.99533 D136 -0.87573 0.00026 0.00000 -0.00497 -0.00497 -0.88070 D137 -2.97235 -0.00004 0.00000 -0.00361 -0.00361 -2.97596 D138 1.21604 -0.00004 0.00000 -0.00526 -0.00526 1.21079 D139 -1.22348 0.00045 0.00000 0.00509 0.00509 -1.21839 D140 2.79205 0.00045 0.00000 0.00569 0.00569 2.79774 D141 0.77093 0.00046 0.00000 0.00526 0.00526 0.77620 D142 0.81249 -0.00028 0.00000 0.00307 0.00307 0.81555 D143 -1.45518 -0.00027 0.00000 0.00367 0.00367 -1.45150 D144 2.80689 -0.00027 0.00000 0.00324 0.00324 2.81014 D145 2.91752 -0.00000 0.00000 0.00558 0.00558 2.92310 D146 0.64986 0.00000 0.00000 0.00619 0.00619 0.65604 D147 -1.37126 0.00001 0.00000 0.00576 0.00576 -1.36550 D148 0.26716 0.00011 0.00000 0.00284 0.00284 0.27000 D149 -2.95224 0.00003 0.00000 0.00176 0.00176 -2.95048 D150 2.54456 -0.00003 0.00000 0.00192 0.00192 2.54648 D151 -0.67484 -0.00010 0.00000 0.00084 0.00084 -0.67400 D152 -1.68813 0.00003 0.00000 0.00228 0.00228 -1.68585 D153 1.37565 -0.00004 0.00000 0.00120 0.00120 1.37686 D154 3.13144 0.00006 0.00000 -0.00278 -0.00278 3.12866 D155 -0.01313 -0.00004 0.00000 -0.00348 -0.00348 -0.01661 D156 -0.01260 0.00006 0.00000 -0.00329 -0.00329 -0.01590 D157 3.12601 -0.00003 0.00000 -0.00400 -0.00400 3.12201 D158 -0.01550 -0.00003 0.00000 0.00059 0.00059 -0.01491 D159 3.12917 0.00007 0.00000 0.00132 0.00132 3.13049 D160 3.13221 -0.00005 0.00000 0.00099 0.00099 3.13320 D161 -0.00631 0.00005 0.00000 0.00172 0.00171 -0.00460 Item Value Threshold Converged? Maximum Force 0.006947 0.002500 NO RMS Force 0.001019 0.001667 YES Maximum Displacement 0.580102 0.010000 NO RMS Displacement 0.139382 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.166919 -0.609143 -1.763982 2 15 0 -2.150735 -2.251388 -0.306532 3 8 0 -1.331060 -0.880167 -0.611043 4 8 0 0.947083 0.035614 -0.808192 5 8 0 -3.688818 -1.783189 -0.421924 6 8 0 0.389145 -2.057792 -2.118031 7 8 0 -1.904228 -2.568627 1.221584 8 8 0 -3.709847 -0.936100 2.310675 9 8 0 4.572152 3.630615 1.057252 10 8 0 3.289343 3.736439 -1.256887 11 8 0 -4.427613 2.285806 0.658407 12 8 0 -6.168882 0.061231 2.856073 13 8 0 -6.571933 0.707436 -1.938029 14 8 0 3.396980 0.719535 0.611829 15 8 0 -5.630360 -0.842758 0.017827 16 8 0 -0.648031 0.248438 -2.862601 17 8 0 -1.808253 -3.333450 -1.256858 18 8 0 -7.424575 2.222990 -0.523140 19 8 0 5.675814 0.195234 -1.357357 20 8 0 8.390829 -2.797115 0.773138 21 7 0 5.681315 0.221830 0.948180 22 7 0 7.012118 -1.281233 -0.241627 23 6 0 2.081557 0.701817 -1.409321 24 6 0 -4.244641 -0.527073 -0.054836 25 6 0 4.637718 1.257325 1.019730 26 6 0 2.753555 1.556789 -0.356029 27 6 0 -3.719093 0.039007 1.274108 28 6 0 4.883820 2.544757 0.202187 29 6 0 3.848223 2.461601 -0.944013 30 6 0 -4.554197 1.281630 1.650974 31 6 0 -6.044080 0.923105 1.714199 32 6 0 -6.508852 0.206533 0.436551 33 6 0 -6.860720 1.175452 -0.712788 34 6 0 6.088103 -0.259967 -0.298475 35 6 0 7.569580 -1.905132 0.897509 36 6 0 6.147295 -0.357791 2.114636 37 6 0 7.048319 -1.361970 2.141271 38 1 0 -0.320443 -2.753584 -2.076449 39 1 0 -2.562792 -2.125855 1.816907 40 1 0 -4.625989 -1.029341 2.644914 41 1 0 4.173725 4.309979 0.482431 42 1 0 3.760869 4.094804 -2.024458 43 1 0 -3.519801 2.628275 0.666752 44 1 0 -7.103953 -0.163325 2.984408 45 1 0 -6.175265 -0.179752 -1.841563 46 1 0 7.331102 -1.623417 -1.140865 47 1 0 1.735981 1.338962 -2.230763 48 1 0 2.785984 -0.047676 -1.783410 49 1 0 -4.052274 0.194199 -0.858171 50 1 0 4.594412 1.545065 2.074682 51 1 0 2.000729 2.182436 0.141788 52 1 0 -2.677647 0.342889 1.128579 53 1 0 5.914876 2.609779 -0.166952 54 1 0 4.301452 1.999957 -1.821664 55 1 0 -4.240528 1.631144 2.643497 56 1 0 -6.635310 1.836058 1.833696 57 1 0 -7.446835 -0.316571 0.665392 58 1 0 5.733922 0.063704 3.023445 59 1 0 7.397070 -1.783552 3.073649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1751046 0.0359693 0.0343136 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4953.9268806502 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21666595 A.U. after 12 cycles Convg = 0.9135D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002833852 RMS 0.000391618 Step number 34 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00146 0.00215 0.00300 0.00381 0.00529 Eigenvalues --- 0.00714 0.00961 0.01006 0.01032 0.01156 Eigenvalues --- 0.01270 0.01341 0.01379 0.01417 0.01505 Eigenvalues --- 0.02031 0.02457 0.02571 0.02604 0.02656 Eigenvalues --- 0.02667 0.02743 0.02799 0.02837 0.02995 Eigenvalues --- 0.03257 0.03359 0.03447 0.03520 0.03740 Eigenvalues --- 0.04133 0.04264 0.04393 0.04786 0.04887 Eigenvalues --- 0.05004 0.05009 0.05218 0.05317 0.05373 Eigenvalues --- 0.05462 0.05497 0.05554 0.05610 0.05728 Eigenvalues --- 0.05839 0.05863 0.05929 0.06285 0.06334 Eigenvalues --- 0.06599 0.06718 0.07060 0.07110 0.07197 Eigenvalues --- 0.07564 0.07766 0.08195 0.08585 0.08893 Eigenvalues --- 0.10509 0.11023 0.11476 0.11627 0.12678 Eigenvalues --- 0.13353 0.13905 0.14491 0.15010 0.15326 Eigenvalues --- 0.15435 0.15755 0.15852 0.15982 0.15992 Eigenvalues --- 0.16001 0.16022 0.16032 0.16138 0.16220 Eigenvalues --- 0.16296 0.16507 0.16601 0.16634 0.17400 Eigenvalues --- 0.17686 0.18481 0.18615 0.18756 0.19822 Eigenvalues --- 0.20620 0.21205 0.21597 0.21948 0.22409 Eigenvalues --- 0.22453 0.22535 0.23228 0.23851 0.24514 Eigenvalues --- 0.24643 0.24867 0.25052 0.25210 0.25387 Eigenvalues --- 0.25669 0.25950 0.26238 0.26709 0.26959 Eigenvalues --- 0.27641 0.27669 0.28097 0.28962 0.30442 Eigenvalues --- 0.33636 0.33822 0.33963 0.34068 0.34291 Eigenvalues --- 0.34342 0.34422 0.34435 0.34448 0.34559 Eigenvalues --- 0.34826 0.36611 0.37468 0.37535 0.38136 Eigenvalues --- 0.38704 0.39204 0.41190 0.41339 0.41612 Eigenvalues --- 0.41769 0.42731 0.45337 0.48496 0.48626 Eigenvalues --- 0.49641 0.51131 0.51246 0.51309 0.51442 Eigenvalues --- 0.51667 0.51891 0.53439 0.54173 0.55017 Eigenvalues --- 0.55885 0.57517 0.61036 0.62030 0.63071 Eigenvalues --- 0.68015 0.74251 0.77406 0.79005 0.82735 Eigenvalues --- 0.91553 0.92793 0.93049 0.94253 0.94789 Eigenvalues --- 0.96262 0.97449 1.00462 1.00537 1.03798 Eigenvalues --- 1.109261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12080 -0.50173 0.38092 Cosine: 0.904 > 0.840 Length: 0.985 GDIIS step was calculated using 3 of the last 34 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.13902930 RMS(Int)= 0.00693886 Iteration 2 RMS(Cart)= 0.06456990 RMS(Int)= 0.00043667 Iteration 3 RMS(Cart)= 0.00124935 RMS(Int)= 0.00003839 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003839 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13828 -0.00118 0.00368 0.00916 0.01284 3.15113 R2 3.02961 -0.00124 0.00006 0.00278 0.00284 3.03244 R3 3.00766 0.00015 -0.00090 -0.00678 -0.00769 2.99997 R4 2.78623 0.00053 0.00019 0.00069 0.00088 2.78711 R5 3.07326 0.00063 0.00156 -0.00834 -0.00678 3.06648 R6 3.04605 -0.00060 -0.00010 0.00122 0.00112 3.04717 R7 2.98586 0.00109 -0.00200 -0.00129 -0.00329 2.98257 R8 2.79735 0.00061 0.00115 0.00274 0.00389 2.80124 R9 2.73339 0.00003 0.00026 -0.00092 -0.00067 2.73273 R10 2.68682 -0.00095 -0.00060 0.00309 0.00249 2.68931 R11 1.87966 -0.00090 0.00153 0.00706 0.00859 1.88824 R12 1.87470 0.00283 0.00184 -0.00077 0.00107 1.87577 R13 2.68939 0.00053 0.00043 0.00026 0.00069 2.69007 R14 1.85128 0.00016 0.00140 -0.00055 0.00085 1.85213 R15 2.67739 -0.00074 -0.00131 0.00271 0.00140 2.67879 R16 1.84255 0.00080 0.00101 0.00268 0.00369 1.84624 R17 2.69606 0.00088 0.00269 0.00085 0.00354 2.69960 R18 1.83209 -0.00036 0.00028 -0.00022 0.00006 1.83215 R19 2.67887 -0.00019 -0.00034 0.00005 -0.00029 2.67858 R20 1.83360 -0.00009 0.00005 -0.00015 -0.00010 1.83350 R21 2.71377 -0.00048 0.00122 0.00098 0.00220 2.71597 R22 1.83338 -0.00004 0.00010 0.00001 0.00011 1.83349 R23 2.53790 0.00077 0.00003 -0.00117 -0.00114 2.53676 R24 1.84551 0.00117 -0.00026 0.00011 -0.00015 1.84536 R25 2.66916 0.00051 -0.00102 0.00227 0.00120 2.67035 R26 2.70682 -0.00024 -0.00020 -0.00144 -0.00160 2.70522 R27 2.68923 0.00043 0.00080 -0.00049 0.00031 2.68954 R28 2.70442 0.00009 -0.00026 0.00084 0.00058 2.70499 R29 2.27650 -0.00026 -0.00005 0.00007 0.00002 2.27652 R30 2.31321 -0.00062 0.00058 -0.00017 0.00041 2.31363 R31 2.30326 -0.00008 0.00003 0.00016 0.00018 2.30344 R32 2.78147 -0.00065 0.00117 -0.00090 0.00027 2.78174 R33 2.64005 0.00130 -0.00118 0.00013 -0.00105 2.63900 R34 2.61419 0.00003 -0.00054 0.00058 0.00004 2.61423 R35 2.60482 0.00065 -0.00060 0.00072 0.00012 2.60494 R36 2.67090 0.00044 0.00031 -0.00013 0.00018 2.67108 R37 1.91551 0.00051 -0.00018 0.00015 -0.00003 1.91548 R38 2.86091 -0.00004 0.00049 0.00084 0.00133 2.86224 R39 2.07022 -0.00007 -0.00020 0.00012 -0.00007 2.07014 R40 2.06828 -0.00002 -0.00005 0.00016 0.00011 2.06839 R41 2.90474 0.00075 -0.00050 0.00371 0.00321 2.90794 R42 2.07232 -0.00010 -0.00003 -0.00024 -0.00027 2.07204 R43 2.91926 -0.00064 -0.00207 0.00079 -0.00135 2.91791 R44 2.06801 0.00006 -0.00032 -0.00034 -0.00066 2.06735 R45 2.90472 0.00012 -0.00077 0.00116 0.00047 2.90519 R46 2.07526 0.00011 -0.00025 0.00015 -0.00010 2.07516 R47 2.91749 0.00004 0.00037 -0.00113 -0.00076 2.91673 R48 2.06848 0.00006 -0.00055 -0.00031 -0.00086 2.06762 R49 2.92337 -0.00063 0.00218 -0.00571 -0.00353 2.91984 R50 2.07317 0.00012 0.00042 0.00062 0.00104 2.07420 R51 2.06041 0.00031 -0.00048 0.00005 -0.00043 2.05998 R52 2.89831 0.00016 0.00041 0.00031 0.00072 2.89903 R53 2.07496 0.00000 -0.00027 -0.00025 -0.00051 2.07445 R54 2.90420 -0.00006 -0.00042 -0.00183 -0.00225 2.90195 R55 2.06778 0.00006 -0.00013 -0.00013 -0.00026 2.06751 R56 2.91753 0.00028 -0.00052 0.00182 0.00130 2.91883 R57 2.07510 0.00001 0.00009 -0.00004 0.00005 2.07515 R58 2.74738 0.00082 -0.00044 0.00026 -0.00018 2.74720 R59 2.55003 0.00001 0.00024 0.00001 0.00025 2.55028 R60 2.04795 0.00050 -0.00019 0.00020 0.00001 2.04796 R61 2.04290 0.00038 -0.00020 0.00026 0.00006 2.04296 A1 1.71008 0.00040 -0.00361 -0.00831 -0.01194 1.69813 A2 1.82431 -0.00036 -0.00058 0.00324 0.00269 1.82700 A3 1.96436 -0.00004 0.00179 -0.00181 -0.00007 1.96429 A4 1.82958 -0.00036 0.00282 0.01003 0.01285 1.84242 A5 2.02311 0.00012 -0.00179 -0.00395 -0.00579 2.01731 A6 2.06879 0.00022 0.00074 0.00021 0.00094 2.06973 A7 1.79530 -0.00004 -0.00092 0.01770 0.01676 1.81206 A8 1.84600 -0.00045 0.00668 -0.00957 -0.00289 1.84311 A9 1.96007 0.00024 -0.00364 0.00318 -0.00050 1.95957 A10 1.85086 0.00039 0.00158 -0.00680 -0.00524 1.84563 A11 1.96831 0.00020 0.00092 -0.00210 -0.00123 1.96708 A12 2.02420 -0.00033 -0.00379 -0.00102 -0.00483 2.01937 A13 2.24069 -0.00194 -0.01293 0.01620 0.00328 2.24396 A14 2.07425 -0.00042 -0.00184 0.00168 -0.00016 2.07409 A15 2.22832 0.00093 0.00304 -0.00547 -0.00242 2.22590 A16 1.95860 -0.00007 -0.00278 0.00231 -0.00046 1.95814 A17 1.96838 -0.00019 0.00259 -0.00905 -0.00647 1.96191 A18 1.88351 -0.00007 -0.00100 -0.00410 -0.00510 1.87840 A19 1.84221 -0.00078 -0.00398 -0.00409 -0.00806 1.83415 A20 1.88957 0.00007 -0.00018 0.00135 0.00117 1.89074 A21 1.90450 -0.00000 -0.00012 0.00071 0.00059 1.90509 A22 1.90483 0.00019 0.00110 -0.00219 -0.00109 1.90373 A23 1.88999 -0.00022 0.00087 -0.00050 0.00037 1.89036 A24 1.94676 -0.00062 0.00249 -0.00282 -0.00000 1.94675 A25 2.03759 0.00046 -0.00170 0.00690 0.00517 2.04277 A26 2.08569 -0.00031 -0.00077 -0.00027 -0.00102 2.08467 A27 2.08588 0.00017 0.00093 -0.00027 0.00068 2.08655 A28 2.10580 0.00013 0.00020 -0.00005 0.00016 2.10597 A29 2.24553 0.00016 -0.00051 0.00033 -0.00018 2.24535 A30 2.00918 -0.00011 0.00049 -0.00045 0.00004 2.00922 A31 2.02847 -0.00006 0.00001 0.00012 0.00013 2.02860 A32 1.89558 0.00050 -0.00074 0.00149 0.00075 1.89633 A33 1.90930 -0.00011 0.00036 0.00059 0.00096 1.91026 A34 1.90863 -0.00034 0.00038 -0.00212 -0.00174 1.90689 A35 1.91054 -0.00010 -0.00069 0.00309 0.00240 1.91295 A36 1.91648 0.00004 0.00020 -0.00249 -0.00229 1.91419 A37 1.92305 0.00002 0.00047 -0.00054 -0.00007 1.92298 A38 1.76998 0.00013 0.00083 -0.00295 -0.00211 1.76787 A39 1.99865 0.00057 0.00149 -0.00375 -0.00225 1.99640 A40 1.90008 -0.00026 -0.00076 0.00033 -0.00044 1.89964 A41 1.95032 -0.00027 -0.00059 0.00321 0.00259 1.95291 A42 1.93277 0.00009 -0.00023 0.00024 0.00002 1.93279 A43 1.90831 -0.00024 -0.00068 0.00255 0.00187 1.91018 A44 1.91869 -0.00021 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0.00654 0.00425 0.05667 D67 -3.09525 -0.00006 -0.00251 0.00726 0.00474 -3.09051 D68 -3.13656 0.00000 -0.00188 0.00269 0.00080 -3.13576 D69 0.02170 -0.00005 -0.00218 0.00466 0.00248 0.02418 D70 0.00790 -0.00018 -0.00073 0.00512 0.00438 0.01228 D71 -3.11703 -0.00024 -0.00103 0.00709 0.00606 -3.11097 D72 -3.13235 -0.00004 -0.00017 0.00434 0.00417 -3.12818 D73 0.01199 -0.00007 0.00027 0.00221 0.00248 0.01447 D74 0.00635 0.00015 -0.00133 0.00189 0.00056 0.00691 D75 -3.13249 0.00012 -0.00089 -0.00024 -0.00113 -3.13362 D76 1.22040 -0.00015 -0.00641 -0.03425 -0.04074 1.17965 D77 -2.99757 -0.00009 -0.00174 -0.03742 -0.03909 -3.03666 D78 -0.87934 -0.00026 -0.00411 -0.03483 -0.03893 -0.91827 D79 -2.97915 -0.00005 -0.00681 -0.03083 -0.03772 -3.01687 D80 -0.91394 0.00001 -0.00214 -0.03400 -0.03607 -0.95000 D81 1.20430 -0.00016 -0.00451 -0.03141 -0.03591 1.16839 D82 -0.86591 -0.00007 -0.00655 -0.03110 -0.03773 -0.90364 D83 1.19930 -0.00001 -0.00188 -0.03428 -0.03608 1.16323 D84 -2.96565 -0.00018 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-2.98860 D138 1.21079 -0.00005 -0.00381 -0.01055 -0.01436 1.19642 D139 -1.21839 -0.00002 0.00646 0.00392 0.01038 -1.20801 D140 2.79774 -0.00006 0.00620 0.00179 0.00799 2.80573 D141 0.77620 -0.00001 0.00618 0.00223 0.00841 0.78460 D142 0.81555 -0.00005 0.00442 0.00426 0.00867 0.82423 D143 -1.45150 -0.00008 0.00415 0.00213 0.00629 -1.44522 D144 2.81014 -0.00004 0.00413 0.00257 0.00670 2.81684 D145 2.92310 -0.00005 0.00710 0.00499 0.01208 2.93518 D146 0.65604 -0.00009 0.00683 0.00286 0.00969 0.66574 D147 -1.36550 -0.00004 0.00681 0.00330 0.01011 -1.35539 D148 0.27000 0.00003 0.00250 0.00401 0.00652 0.27652 D149 -2.95048 -0.00001 0.00295 0.00023 0.00319 -2.94729 D150 2.54648 -0.00008 0.00124 0.00538 0.00661 2.55309 D151 -0.67400 -0.00012 0.00169 0.00160 0.00328 -0.67072 D152 -1.68585 -0.00003 0.00123 0.00543 0.00666 -1.67919 D153 1.37686 -0.00007 0.00168 0.00165 0.00333 1.38018 D154 3.12866 0.00008 0.00129 -0.00742 -0.00613 3.12253 D155 -0.01661 0.00000 0.00174 -0.00715 -0.00540 -0.02202 D156 -0.01590 0.00011 0.00081 -0.00512 -0.00431 -0.02020 D157 3.12201 0.00003 0.00127 -0.00484 -0.00358 3.11844 D158 -0.01491 -0.00005 0.00018 0.00109 0.00128 -0.01363 D159 3.13049 0.00003 -0.00029 0.00081 0.00053 3.13101 D160 3.13320 -0.00006 0.00042 0.00033 0.00074 3.13394 D161 -0.00460 0.00002 -0.00005 0.00005 -0.00001 -0.00460 Item Value Threshold Converged? Maximum Force 0.002834 0.002500 NO RMS Force 0.000392 0.001667 YES Maximum Displacement 0.813728 0.010000 NO RMS Displacement 0.193086 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.201459 -0.666842 -1.532109 2 15 0 -2.168726 -2.346593 -0.084322 3 8 0 -1.263968 -1.016153 -0.295329 4 8 0 0.971667 -0.052763 -0.625607 5 8 0 -3.674759 -1.834100 -0.347670 6 8 0 0.330992 -2.081725 -2.016686 7 8 0 -2.090794 -2.672746 1.457950 8 8 0 -3.879908 -0.893311 2.345328 9 8 0 4.576694 3.598103 1.186412 10 8 0 3.144834 3.782479 -0.998082 11 8 0 -4.379688 2.288694 0.546313 12 8 0 -6.348456 0.153086 2.642912 13 8 0 -6.346581 0.727175 -2.175894 14 8 0 3.446463 0.675399 0.676879 15 8 0 -5.609931 -0.811073 -0.118353 16 8 0 -0.779653 0.249945 -2.532332 17 8 0 -1.771214 -3.446662 -0.994928 18 8 0 -7.259100 2.296188 -0.861203 19 8 0 5.596114 0.302905 -1.451467 20 8 0 8.526817 -2.704107 0.347695 21 7 0 5.756860 0.222124 0.846767 22 7 0 7.041973 -1.185292 -0.499317 23 6 0 2.015552 0.717963 -1.263947 24 6 0 -4.212440 -0.545303 -0.073496 25 6 0 4.697308 1.226431 1.035456 26 6 0 2.725705 1.539504 -0.208074 27 6 0 -3.784153 0.046833 1.280721 28 6 0 4.862038 2.556346 0.268381 29 6 0 3.758041 2.505786 -0.811440 30 6 0 -4.612956 1.319835 1.554305 31 6 0 -6.111971 0.997490 1.504192 32 6 0 -6.488956 0.271522 0.204551 33 6 0 -6.715213 1.228596 -0.986475 34 6 0 6.090085 -0.189710 -0.445347 35 6 0 7.689611 -1.846293 0.569120 36 6 0 6.310609 -0.401107 1.950722 37 6 0 7.235460 -1.380540 1.869205 38 1 0 -0.328043 -2.812544 -1.843459 39 1 0 -2.745221 -2.148483 1.989136 40 1 0 -4.828581 -0.989223 2.572104 41 1 0 3.975060 4.201070 0.707899 42 1 0 3.594055 4.232441 -1.730013 43 1 0 -3.469059 2.614712 0.622759 44 1 0 -7.295866 -0.049208 2.696367 45 1 0 -5.981868 -0.167193 -2.032060 46 1 0 7.311756 -1.472505 -1.433217 47 1 0 1.571640 1.384616 -2.011325 48 1 0 2.727038 0.036567 -1.740933 49 1 0 -3.921183 0.138683 -0.879473 50 1 0 4.714469 1.461773 2.103700 51 1 0 1.987032 2.115918 0.364633 52 1 0 -2.726540 0.319017 1.213611 53 1 0 5.867023 2.668181 -0.158554 54 1 0 4.161941 2.115725 -1.745798 55 1 0 -4.371462 1.690772 2.558865 56 1 0 -6.691079 1.923785 1.564404 57 1 0 -7.457962 -0.220609 0.361744 58 1 0 5.946140 -0.036507 2.903981 59 1 0 7.653110 -1.838066 2.755201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1797140 0.0360946 0.0340429 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4960.7738298511 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21746577 A.U. after 12 cycles Convg = 0.9973D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008195746 RMS 0.000802091 Step number 35 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.94D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00216 0.00343 0.00368 0.00530 Eigenvalues --- 0.00716 0.00990 0.01008 0.01053 0.01170 Eigenvalues --- 0.01298 0.01343 0.01385 0.01411 0.01533 Eigenvalues --- 0.02033 0.02453 0.02574 0.02604 0.02655 Eigenvalues --- 0.02668 0.02745 0.02799 0.02833 0.02997 Eigenvalues --- 0.03266 0.03356 0.03451 0.03520 0.03737 Eigenvalues --- 0.04144 0.04281 0.04412 0.04796 0.04874 Eigenvalues --- 0.05000 0.05071 0.05240 0.05317 0.05371 Eigenvalues --- 0.05475 0.05533 0.05568 0.05609 0.05741 Eigenvalues --- 0.05837 0.05875 0.05942 0.06294 0.06359 Eigenvalues --- 0.06624 0.06731 0.07052 0.07133 0.07568 Eigenvalues --- 0.07622 0.07888 0.08193 0.08590 0.08905 Eigenvalues --- 0.10597 0.11006 0.11553 0.11638 0.12724 Eigenvalues --- 0.13293 0.13910 0.14526 0.15111 0.15384 Eigenvalues --- 0.15477 0.15857 0.15886 0.15980 0.16000 Eigenvalues --- 0.16009 0.16028 0.16033 0.16141 0.16217 Eigenvalues --- 0.16393 0.16510 0.16607 0.16652 0.17434 Eigenvalues --- 0.17732 0.18469 0.18665 0.19112 0.19787 Eigenvalues --- 0.20621 0.21203 0.21575 0.21959 0.22408 Eigenvalues --- 0.22485 0.22568 0.23249 0.23846 0.24514 Eigenvalues --- 0.24640 0.24879 0.25065 0.25378 0.25387 Eigenvalues --- 0.25660 0.25948 0.26405 0.26705 0.27012 Eigenvalues --- 0.27642 0.27885 0.28146 0.29624 0.30479 Eigenvalues --- 0.33636 0.33823 0.33967 0.34070 0.34291 Eigenvalues --- 0.34342 0.34422 0.34435 0.34449 0.34566 Eigenvalues --- 0.34889 0.36645 0.37472 0.37541 0.38140 Eigenvalues --- 0.38707 0.39216 0.41196 0.41357 0.41627 Eigenvalues --- 0.41779 0.42705 0.45341 0.48496 0.48632 Eigenvalues --- 0.49671 0.51131 0.51249 0.51312 0.51452 Eigenvalues --- 0.51666 0.51913 0.53441 0.54988 0.55655 Eigenvalues --- 0.56929 0.57664 0.61036 0.62032 0.63097 Eigenvalues --- 0.68283 0.74182 0.77526 0.79073 0.82591 Eigenvalues --- 0.91541 0.92807 0.93054 0.94251 0.94789 Eigenvalues --- 0.96285 0.97506 1.00481 1.01460 1.05862 Eigenvalues --- 1.109971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.60275 0.82593 -0.48518 0.05650 Cosine: 0.965 > 0.710 Length: 0.605 GDIIS step was calculated using 4 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.20569134 RMS(Int)= 0.00404169 Iteration 2 RMS(Cart)= 0.01900707 RMS(Int)= 0.00002128 Iteration 3 RMS(Cart)= 0.00005766 RMS(Int)= 0.00000884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15113 -0.00526 -0.00203 0.00858 0.00655 3.15767 R2 3.03244 -0.00185 -0.00090 0.00212 0.00121 3.03365 R3 2.99997 0.00159 0.00140 -0.00718 -0.00578 2.99419 R4 2.78711 0.00075 -0.00006 0.00104 0.00098 2.78809 R5 3.06648 -0.00015 0.00138 -0.00819 -0.00681 3.05967 R6 3.04717 -0.00037 -0.00030 0.00111 0.00080 3.04798 R7 2.98257 0.00164 0.00047 -0.00217 -0.00170 2.98086 R8 2.80124 -0.00079 -0.00053 0.00309 0.00256 2.80380 R9 2.73273 0.00009 0.00019 -0.00072 -0.00053 2.73220 R10 2.68931 -0.00115 -0.00127 0.00235 0.00108 2.69039 R11 1.88824 -0.00236 -0.00164 0.00696 0.00532 1.89357 R12 1.87577 0.00287 0.00154 0.00072 0.00226 1.87803 R13 2.69007 0.00045 0.00020 0.00098 0.00118 2.69126 R14 1.85213 -0.00017 0.00054 -0.00069 -0.00016 1.85198 R15 2.67879 -0.00028 -0.00126 0.00231 0.00105 2.67984 R16 1.84624 0.00030 -0.00109 0.00252 0.00143 1.84767 R17 2.69960 0.00054 0.00037 0.00132 0.00169 2.70129 R18 1.83215 0.00005 -0.00047 0.00036 -0.00011 1.83204 R19 2.67858 -0.00013 -0.00007 -0.00013 -0.00019 2.67839 R20 1.83350 -0.00009 0.00004 -0.00017 -0.00013 1.83337 R21 2.71597 -0.00095 -0.00005 -0.00026 -0.00031 2.71566 R22 1.83349 -0.00004 0.00000 -0.00001 -0.00001 1.83348 R23 2.53676 0.00112 0.00008 -0.00048 -0.00040 2.53636 R24 1.84536 0.00118 0.00019 0.00047 0.00066 1.84602 R25 2.67035 0.00029 -0.00039 0.00157 0.00116 2.67152 R26 2.70522 -0.00070 0.00025 -0.00154 -0.00129 2.70393 R27 2.68954 0.00041 -0.00036 0.00033 -0.00003 2.68952 R28 2.70499 0.00021 -0.00003 0.00078 0.00075 2.70574 R29 2.27652 -0.00023 -0.00000 -0.00002 -0.00003 2.27650 R30 2.31363 -0.00057 -0.00014 -0.00013 -0.00027 2.31336 R31 2.30344 -0.00024 -0.00003 0.00005 0.00001 2.30346 R32 2.78174 -0.00054 -0.00046 0.00005 -0.00041 2.78133 R33 2.63900 0.00137 0.00050 0.00037 0.00088 2.63987 R34 2.61423 -0.00005 -0.00000 0.00023 0.00023 2.61446 R35 2.60494 0.00054 0.00001 0.00071 0.00072 2.60566 R36 2.67108 0.00044 0.00008 0.00008 0.00016 2.67124 R37 1.91548 0.00052 0.00013 0.00031 0.00044 1.91592 R38 2.86224 -0.00040 -0.00042 0.00029 -0.00014 2.86211 R39 2.07014 -0.00015 -0.00009 -0.00005 -0.00014 2.07001 R40 2.06839 0.00003 0.00024 0.00006 0.00031 2.06870 R41 2.90794 0.00047 -0.00086 0.00331 0.00246 2.91040 R42 2.07204 -0.00005 0.00023 -0.00037 -0.00014 2.07190 R43 2.91791 0.00063 -0.00234 0.00258 0.00023 2.91814 R44 2.06735 0.00006 0.00025 -0.00042 -0.00017 2.06718 R45 2.90519 0.00025 -0.00159 0.00187 0.00029 2.90548 R46 2.07516 0.00036 -0.00010 0.00040 0.00030 2.07546 R47 2.91673 0.00018 -0.00005 -0.00071 -0.00076 2.91597 R48 2.06762 0.00012 0.00007 -0.00018 -0.00011 2.06751 R49 2.91984 0.00243 0.00132 0.00017 0.00150 2.92134 R50 2.07420 -0.00062 0.00051 -0.00047 0.00003 2.07424 R51 2.05998 0.00034 -0.00054 0.00066 0.00012 2.06010 R52 2.89903 0.00003 0.00003 -0.00011 -0.00008 2.89895 R53 2.07445 0.00010 -0.00010 -0.00001 -0.00012 2.07433 R54 2.90195 0.00014 0.00072 -0.00137 -0.00064 2.90131 R55 2.06751 0.00008 0.00002 -0.00001 0.00001 2.06752 R56 2.91883 -0.00019 -0.00023 0.00086 0.00064 2.91947 R57 2.07515 0.00000 -0.00004 0.00000 -0.00004 2.07511 R58 2.74720 0.00095 0.00018 0.00061 0.00079 2.74799 R59 2.55028 -0.00004 -0.00008 0.00002 -0.00006 2.55022 R60 2.04796 0.00050 0.00016 0.00036 0.00051 2.04847 R61 2.04296 0.00037 0.00012 0.00032 0.00044 2.04340 A1 1.69813 0.00151 0.00310 -0.00700 -0.00390 1.69423 A2 1.82700 -0.00328 -0.00165 0.00027 -0.00138 1.82562 A3 1.96429 0.00085 -0.00051 -0.00115 -0.00167 1.96262 A4 1.84242 0.00115 -0.00460 0.01498 0.01037 1.85280 A5 2.01731 0.00036 0.00102 -0.00406 -0.00307 2.01425 A6 2.06973 -0.00052 0.00246 -0.00308 -0.00063 2.06910 A7 1.81206 -0.00065 -0.00633 0.01494 0.00862 1.82068 A8 1.84311 -0.00078 0.00561 -0.00954 -0.00394 1.83917 A9 1.95957 -0.00137 -0.00218 -0.00028 -0.00243 1.95714 A10 1.84563 0.00161 0.00229 -0.00371 -0.00144 1.84419 A11 1.96708 0.00047 -0.00038 -0.00164 -0.00199 1.96509 A12 2.01937 0.00066 0.00072 0.00113 0.00186 2.02122 A13 2.24396 -0.00820 -0.00873 0.00740 -0.00133 2.24264 A14 2.07409 -0.00020 -0.00129 0.00108 -0.00021 2.07389 A15 2.22590 0.00105 0.00180 -0.00882 -0.00702 2.21887 A16 1.95814 0.00013 0.00240 0.00178 0.00417 1.96231 A17 1.96191 -0.00023 0.00605 -0.00961 -0.00356 1.95835 A18 1.87840 -0.00014 0.00247 -0.00375 -0.00128 1.87712 A19 1.83415 0.00072 -0.00117 -0.00066 -0.00183 1.83232 A20 1.89074 0.00022 0.00014 0.00132 0.00146 1.89219 A21 1.90509 0.00005 -0.00023 0.00106 0.00083 1.90592 A22 1.90373 -0.00000 0.00172 -0.00256 -0.00084 1.90289 A23 1.89036 -0.00022 0.00055 -0.00085 -0.00030 1.89006 A24 1.94675 -0.00015 0.00042 -0.00172 -0.00126 1.94550 A25 2.04277 0.00019 -0.00240 0.00657 0.00417 2.04693 A26 2.08467 -0.00086 0.00002 -0.00066 -0.00065 2.08402 A27 2.08655 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-1.20421 D140 2.80573 -0.00005 0.00009 0.00362 0.00370 2.80944 D141 0.78460 -0.00013 -0.00026 0.00303 0.00278 0.78738 D142 0.82423 -0.00002 -0.00153 0.00597 0.00444 0.82867 D143 -1.44522 0.00020 -0.00037 0.00472 0.00435 -1.44087 D144 2.81684 0.00012 -0.00071 0.00413 0.00342 2.82026 D145 2.93518 -0.00026 -0.00145 0.00484 0.00339 2.93857 D146 0.66574 -0.00004 -0.00029 0.00359 0.00330 0.66903 D147 -1.35539 -0.00012 -0.00063 0.00300 0.00237 -1.35302 D148 0.27652 -0.00024 -0.00105 -0.00029 -0.00134 0.27518 D149 -2.94729 -0.00020 -0.00010 -0.00458 -0.00468 -2.95197 D150 2.55309 -0.00021 -0.00165 -0.00000 -0.00166 2.55143 D151 -0.67072 -0.00018 -0.00071 -0.00429 -0.00500 -0.67571 D152 -1.67919 -0.00010 -0.00152 0.00109 -0.00043 -1.67962 D153 1.38018 -0.00007 -0.00058 -0.00319 -0.00377 1.37642 D154 3.12253 0.00019 0.00149 -0.00363 -0.00214 3.12039 D155 -0.02202 0.00009 0.00098 -0.00398 -0.00300 -0.02502 D156 -0.02020 0.00014 0.00048 -0.00222 -0.00174 -0.02194 D157 3.11844 0.00003 -0.00003 -0.00257 -0.00260 3.11584 D158 -0.01363 -0.00006 -0.00024 0.00061 0.00037 -0.01326 D159 3.13101 0.00005 0.00029 0.00096 0.00125 3.13226 D160 3.13394 -0.00009 0.00017 -0.00030 -0.00013 3.13381 D161 -0.00460 0.00002 0.00070 0.00006 0.00076 -0.00385 Item Value Threshold Converged? Maximum Force 0.008196 0.002500 NO RMS Force 0.000802 0.001667 YES Maximum Displacement 0.936503 0.010000 NO RMS Displacement 0.210602 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.255064 -0.730540 -1.295324 2 15 0 -2.208350 -2.422081 0.155514 3 8 0 -1.249227 -1.128510 -0.012595 4 8 0 0.960918 -0.142299 -0.427870 5 8 0 -3.675097 -1.886282 -0.248317 6 8 0 0.241768 -2.123948 -1.862850 7 8 0 -2.268515 -2.699352 1.707193 8 8 0 -4.063590 -0.815022 2.367622 9 8 0 4.565279 3.526980 1.354702 10 8 0 2.978344 3.769532 -0.718843 11 8 0 -4.311859 2.294528 0.398101 12 8 0 -6.516447 0.304773 2.402370 13 8 0 -6.081849 0.697788 -2.414370 14 8 0 3.510348 0.589182 0.749534 15 8 0 -5.579924 -0.783193 -0.247770 16 8 0 -0.889342 0.223691 -2.224796 17 8 0 -1.765196 -3.559943 -0.687266 18 8 0 -7.056623 2.341237 -1.242613 19 8 0 5.521465 0.431345 -1.533831 20 8 0 8.671046 -2.559658 -0.117021 21 7 0 5.840495 0.222707 0.740128 22 7 0 7.079097 -1.053598 -0.770730 23 6 0 1.949502 0.683956 -1.083911 24 6 0 -4.182719 -0.566151 -0.085599 25 6 0 4.761085 1.171355 1.058234 26 6 0 2.699730 1.472922 -0.031017 27 6 0 -3.851728 0.074089 1.275466 28 6 0 4.824538 2.548171 0.361853 29 6 0 3.652643 2.511229 -0.645686 30 6 0 -4.659296 1.380529 1.424138 31 6 0 -6.158441 1.099590 1.259895 32 6 0 -6.446486 0.337819 -0.041606 33 6 0 -6.536276 1.255431 -1.281240 34 6 0 6.098556 -0.100377 -0.594234 35 6 0 7.820311 -1.750519 0.210624 36 6 0 6.487854 -0.443538 1.765382 37 6 0 7.437988 -1.380490 1.563963 38 1 0 -0.356064 -2.881631 -1.593436 39 1 0 -2.940307 -2.127785 2.165093 40 1 0 -5.030896 -0.884383 2.508883 41 1 0 3.887689 4.112241 0.961863 42 1 0 3.366773 4.283464 -1.443326 43 1 0 -3.401570 2.599792 0.537511 44 1 0 -7.470873 0.131688 2.380758 45 1 0 -5.758433 -0.200122 -2.205959 46 1 0 7.294380 -1.275438 -1.736314 47 1 0 1.448823 1.373223 -1.772483 48 1 0 2.649066 0.044671 -1.631914 49 1 0 -3.790926 0.066028 -0.891174 50 1 0 4.841525 1.345901 2.135124 51 1 0 1.982778 1.988645 0.621858 52 1 0 -2.784376 0.314160 1.286988 53 1 0 5.794526 2.723745 -0.120961 54 1 0 4.005391 2.190785 -1.626161 55 1 0 -4.490399 1.789518 2.428688 56 1 0 -6.711041 2.043628 1.238710 57 1 0 -7.441306 -0.118621 0.046826 58 1 0 6.175065 -0.150255 2.760979 59 1 0 7.928683 -1.874588 2.391212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1841634 0.0361359 0.0338735 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4968.9748763539 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21795140 A.U. after 13 cycles Convg = 0.3366D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013187941 RMS 0.001139298 Step number 36 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00223 0.00326 0.00375 0.00526 Eigenvalues --- 0.00716 0.00981 0.01011 0.01053 0.01170 Eigenvalues --- 0.01293 0.01346 0.01380 0.01401 0.01527 Eigenvalues --- 0.02034 0.02408 0.02579 0.02607 0.02625 Eigenvalues --- 0.02668 0.02742 0.02799 0.02809 0.02999 Eigenvalues --- 0.03256 0.03351 0.03454 0.03520 0.03733 Eigenvalues --- 0.04141 0.04250 0.04409 0.04792 0.04878 Eigenvalues --- 0.05000 0.05035 0.05170 0.05325 0.05379 Eigenvalues --- 0.05474 0.05490 0.05559 0.05642 0.05734 Eigenvalues --- 0.05841 0.05880 0.05945 0.06292 0.06379 Eigenvalues --- 0.06615 0.06724 0.07045 0.07117 0.07492 Eigenvalues --- 0.07587 0.07853 0.08200 0.08594 0.08915 Eigenvalues --- 0.10583 0.10984 0.11445 0.11618 0.12707 Eigenvalues --- 0.13244 0.13924 0.14509 0.15116 0.15300 Eigenvalues --- 0.15548 0.15809 0.15893 0.15974 0.16000 Eigenvalues --- 0.16003 0.16021 0.16058 0.16142 0.16310 Eigenvalues --- 0.16392 0.16607 0.16625 0.16735 0.17427 Eigenvalues --- 0.17676 0.18504 0.18733 0.18880 0.19780 Eigenvalues --- 0.20588 0.20995 0.21583 0.22003 0.22408 Eigenvalues --- 0.22434 0.22719 0.23242 0.23798 0.24508 Eigenvalues --- 0.24627 0.24872 0.25047 0.25290 0.25419 Eigenvalues --- 0.25619 0.25839 0.26186 0.26702 0.26984 Eigenvalues --- 0.27653 0.27788 0.28087 0.29212 0.30519 Eigenvalues --- 0.33637 0.33821 0.33953 0.34066 0.34288 Eigenvalues --- 0.34345 0.34422 0.34433 0.34449 0.34580 Eigenvalues --- 0.34833 0.36542 0.37398 0.37546 0.38116 Eigenvalues --- 0.38689 0.39078 0.41210 0.41340 0.41640 Eigenvalues --- 0.41793 0.42449 0.45503 0.48432 0.48525 Eigenvalues --- 0.49749 0.50794 0.51132 0.51266 0.51413 Eigenvalues --- 0.51480 0.51767 0.51917 0.54332 0.55309 Eigenvalues --- 0.57067 0.58021 0.61038 0.62562 0.62945 Eigenvalues --- 0.68561 0.73616 0.76404 0.78961 0.83148 Eigenvalues --- 0.91222 0.92869 0.93472 0.94238 0.94794 Eigenvalues --- 0.96280 0.97001 1.00426 1.01312 1.08242 Eigenvalues --- 1.134951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.88786 -1.52196 0.63410 Cosine: 0.915 > 0.840 Length: 1.061 GDIIS step was calculated using 3 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.23100969 RMS(Int)= 0.00752506 Iteration 2 RMS(Cart)= 0.06346544 RMS(Int)= 0.00034836 Iteration 3 RMS(Cart)= 0.00100192 RMS(Int)= 0.00005297 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005297 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15767 -0.00844 -0.00233 -0.00341 -0.00574 3.15193 R2 3.03365 -0.00230 -0.00072 -0.00332 -0.00404 3.02961 R3 2.99419 0.00325 -0.00026 -0.00160 -0.00186 2.99233 R4 2.78809 0.00102 0.00031 0.00323 0.00354 2.79163 R5 3.05967 0.00047 -0.00175 -0.00016 -0.00190 3.05776 R6 3.04798 -0.00037 0.00000 -0.00000 -0.00000 3.04797 R7 2.98086 0.00179 0.00057 0.00006 0.00063 2.98149 R8 2.80380 -0.00187 -0.00019 0.00049 0.00030 2.80411 R9 2.73220 0.00060 -0.00005 0.00145 0.00141 2.73360 R10 2.69039 -0.00113 -0.00062 -0.00333 -0.00395 2.68644 R11 1.89357 -0.00387 -0.00072 -0.00181 -0.00252 1.89105 R12 1.87803 0.00200 0.00133 0.00951 0.01084 1.88888 R13 2.69126 0.00066 0.00061 0.00503 0.00564 2.69690 R14 1.85198 -0.00027 -0.00068 -0.00025 -0.00093 1.85105 R15 2.67984 -0.00054 0.00004 -0.00174 -0.00170 2.67814 R16 1.84767 -0.00022 -0.00107 0.00192 0.00085 1.84851 R17 2.70129 -0.00012 -0.00075 0.00259 0.00185 2.70314 R18 1.83204 0.00011 -0.00013 -0.00045 -0.00058 1.83146 R19 2.67839 -0.00013 0.00001 -0.00046 -0.00045 2.67794 R20 1.83337 -0.00009 -0.00005 -0.00031 -0.00036 1.83302 R21 2.71566 -0.00114 -0.00167 -0.00464 -0.00631 2.70934 R22 1.83348 -0.00004 -0.00008 -0.00017 -0.00025 1.83323 R23 2.53636 0.00103 0.00036 0.00139 0.00176 2.53811 R24 1.84602 0.00086 0.00068 0.00312 0.00380 1.84981 R25 2.67152 0.00032 0.00027 0.00509 0.00535 2.67687 R26 2.70393 -0.00038 -0.00013 -0.00416 -0.00436 2.69957 R27 2.68952 0.00032 -0.00022 0.00221 0.00198 2.69150 R28 2.70574 -0.00001 0.00030 0.00076 0.00106 2.70681 R29 2.27650 -0.00012 -0.00003 -0.00050 -0.00053 2.27596 R30 2.31336 -0.00040 -0.00050 -0.00160 -0.00210 2.31126 R31 2.30346 -0.00037 -0.00010 -0.00057 -0.00067 2.30279 R32 2.78133 -0.00025 -0.00053 -0.00363 -0.00417 2.77717 R33 2.63987 0.00123 0.00144 0.00554 0.00699 2.64686 R34 2.61446 -0.00002 0.00018 0.00036 0.00054 2.61499 R35 2.60566 0.00019 0.00057 0.00177 0.00235 2.60800 R36 2.67124 0.00038 0.00003 0.00139 0.00142 2.67266 R37 1.91592 0.00033 0.00040 0.00169 0.00209 1.91801 R38 2.86211 -0.00027 -0.00096 -0.00125 -0.00222 2.85989 R39 2.07001 -0.00013 -0.00007 -0.00086 -0.00093 2.06907 R40 2.06870 -0.00012 0.00020 0.00011 0.00031 2.06900 R41 2.91040 -0.00002 0.00015 0.00467 0.00479 2.91519 R42 2.07190 0.00008 0.00005 0.00016 0.00021 2.07211 R43 2.91814 0.00075 0.00106 0.00220 0.00333 2.92147 R44 2.06718 0.00006 0.00027 -0.00011 0.00016 2.06734 R45 2.90548 0.00010 -0.00004 0.00051 0.00041 2.90589 R46 2.07546 0.00030 0.00033 0.00154 0.00188 2.07734 R47 2.91597 0.00040 -0.00019 -0.00008 -0.00027 2.91570 R48 2.06751 -0.00008 0.00045 -0.00124 -0.00079 2.06671 R49 2.92134 0.00195 0.00357 0.00402 0.00765 2.92900 R50 2.07424 -0.00079 -0.00063 -0.00171 -0.00234 2.07190 R51 2.06010 -0.00002 0.00038 0.00017 0.00055 2.06065 R52 2.89895 -0.00008 -0.00053 -0.00103 -0.00155 2.89740 R53 2.07433 0.00017 0.00022 0.00039 0.00061 2.07494 R54 2.90131 0.00023 0.00086 -0.00041 0.00047 2.90178 R55 2.06752 0.00012 0.00017 0.00075 0.00092 2.06844 R56 2.91947 -0.00030 -0.00026 0.00057 0.00030 2.91977 R57 2.07511 0.00001 -0.00007 -0.00012 -0.00018 2.07493 R58 2.74799 0.00064 0.00082 0.00325 0.00406 2.75205 R59 2.55022 -0.00011 -0.00021 -0.00059 -0.00080 2.54942 R60 2.04847 0.00033 0.00045 0.00207 0.00252 2.05099 R61 2.04340 0.00021 0.00036 0.00155 0.00191 2.04531 A1 1.69423 0.00185 0.00411 0.00134 0.00552 1.69975 A2 1.82562 -0.00501 -0.00293 -0.00910 -0.01215 1.81347 A3 1.96262 0.00166 -0.00144 0.00219 0.00068 1.96329 A4 1.85280 0.00215 0.00106 0.01517 0.01626 1.86905 A5 2.01425 0.00051 0.00095 0.00170 0.00270 2.01695 A6 2.06910 -0.00109 -0.00115 -0.00986 -0.01110 2.05800 A7 1.82068 -0.00067 -0.00297 -0.00761 -0.01058 1.81010 A8 1.83917 -0.00089 -0.00167 -0.00617 -0.00781 1.83136 A9 1.95714 -0.00251 -0.00184 -0.00718 -0.00899 1.94815 A10 1.84419 0.00138 0.00204 0.00683 0.00879 1.85297 A11 1.96509 0.00104 -0.00099 0.00182 0.00070 1.96578 A12 2.02122 0.00150 0.00471 0.01073 0.01539 2.03661 A13 2.24264 -0.01319 -0.00325 -0.04498 -0.04824 2.19440 A14 2.07389 0.00047 -0.00008 0.00220 0.00212 2.07600 A15 2.21887 0.00029 -0.00470 -0.00337 -0.00807 2.21080 A16 1.96231 0.00010 0.00400 0.00884 0.01284 1.97515 A17 1.95835 -0.00088 0.00094 -0.01515 -0.01422 1.94414 A18 1.87712 0.00023 0.00210 0.00136 0.00346 1.88058 A19 1.83232 0.00137 0.00349 0.00446 0.00795 1.84028 A20 1.89219 -0.00018 0.00055 -0.00003 0.00052 1.89271 A21 1.90592 0.00012 0.00036 0.00284 0.00320 1.90912 A22 1.90289 0.00003 -0.00006 0.00007 0.00001 1.90290 A23 1.89006 -0.00012 -0.00051 -0.00213 -0.00264 1.88742 A24 1.94550 0.00009 -0.00111 -0.00674 -0.00834 1.93715 A25 2.04693 -0.00005 0.00042 0.00522 0.00559 2.05252 A26 2.08402 -0.00030 0.00008 -0.00376 -0.00371 2.08031 A27 2.08677 0.00025 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-0.00032 -0.00321 0.00894 0.00573 -1.19848 D140 2.80944 -0.00020 -0.00178 0.00732 0.00554 2.81498 D141 0.78738 -0.00022 -0.00287 0.00656 0.00370 0.79108 D142 0.82867 0.00006 -0.00156 0.01455 0.01299 0.84166 D143 -1.44087 0.00018 -0.00013 0.01293 0.01280 -1.42807 D144 2.82026 0.00016 -0.00121 0.01217 0.01096 2.83122 D145 2.93857 -0.00020 -0.00465 0.00709 0.00243 2.94100 D146 0.66903 -0.00008 -0.00322 0.00547 0.00224 0.67128 D147 -1.35302 -0.00010 -0.00430 0.00471 0.00040 -1.35262 D148 0.27518 -0.00033 -0.00532 -0.01991 -0.02524 0.24994 D149 -2.95197 -0.00022 -0.00618 -0.02431 -0.03048 -2.98244 D150 2.55143 -0.00023 -0.00567 -0.02094 -0.02661 2.52482 D151 -0.67571 -0.00012 -0.00652 -0.02533 -0.03185 -0.70756 D152 -1.67962 -0.00022 -0.00460 -0.01946 -0.02407 -1.70369 D153 1.37642 -0.00011 -0.00545 -0.02385 -0.02931 1.34711 D154 3.12039 0.00023 0.00198 0.00637 0.00836 3.12875 D155 -0.02502 0.00014 0.00076 0.00232 0.00308 -0.02194 D156 -0.02194 0.00016 0.00118 0.00862 0.00980 -0.01214 D157 3.11584 0.00007 -0.00004 0.00456 0.00452 3.12036 D158 -0.01326 -0.00007 -0.00048 -0.00411 -0.00461 -0.01787 D159 3.13226 0.00002 0.00078 0.00007 0.00085 3.13312 D160 3.13381 -0.00007 -0.00058 -0.00111 -0.00170 3.13211 D161 -0.00385 0.00002 0.00068 0.00308 0.00376 -0.00009 Item Value Threshold Converged? Maximum Force 0.013188 0.002500 NO RMS Force 0.001139 0.001667 YES Maximum Displacement 1.073933 0.010000 NO RMS Displacement 0.281792 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.380507 -0.818741 -0.995931 2 15 0 -2.300902 -2.551296 0.368866 3 8 0 -1.272356 -1.302838 0.327793 4 8 0 0.910432 -0.303009 -0.197338 5 8 0 -3.675296 -1.933414 -0.206260 6 8 0 0.021315 -2.178056 -1.701762 7 8 0 -2.549432 -2.822881 1.903053 8 8 0 -4.274953 -0.803765 2.334536 9 8 0 4.499189 3.364581 1.647369 10 8 0 2.720089 3.689193 -0.282055 11 8 0 -4.099144 2.296063 0.338175 12 8 0 -6.662117 0.472583 2.043696 13 8 0 -5.542546 0.840230 -2.662912 14 8 0 3.557375 0.412375 0.799299 15 8 0 -5.473952 -0.682474 -0.471056 16 8 0 -1.078691 0.200851 -1.805433 17 8 0 -1.806518 -3.693793 -0.438694 18 8 0 -6.596088 2.531987 -1.633064 19 8 0 5.423689 0.652236 -1.594699 20 8 0 8.786977 -2.311319 -0.698204 21 7 0 5.897102 0.220428 0.622480 22 7 0 7.091907 -0.826076 -1.089661 23 6 0 1.811647 0.623453 -0.846966 24 6 0 -4.096331 -0.578030 -0.124898 25 6 0 4.784384 1.052762 1.100853 26 6 0 2.633054 1.328727 0.210495 27 6 0 -3.888833 0.058505 1.264900 28 6 0 4.718851 2.495623 0.549578 29 6 0 3.473518 2.476665 -0.373004 30 6 0 -4.623748 1.414214 1.315578 31 6 0 -6.105823 1.236350 0.965383 32 6 0 -6.274665 0.501069 -0.372074 33 6 0 -6.129590 1.421989 -1.604194 34 6 0 6.080868 0.051999 -0.755819 35 6 0 7.928067 -1.581493 -0.234989 36 6 0 6.646206 -0.508337 1.529469 37 6 0 7.624996 -1.365633 1.172999 38 1 0 -0.507022 -2.962560 -1.374946 39 1 0 -3.219330 -2.185305 2.282310 40 1 0 -5.253760 -0.836566 2.353177 41 1 0 3.754256 3.939252 1.379627 42 1 0 3.019261 4.289305 -0.981799 43 1 0 -3.184102 2.522522 0.566855 44 1 0 -7.615024 0.365460 1.896758 45 1 0 -5.316824 -0.080387 -2.418539 46 1 0 7.242676 -0.948157 -2.085916 47 1 0 1.229747 1.362392 -1.407486 48 1 0 2.473972 0.072928 -1.522973 49 1 0 -3.546371 0.006668 -0.871902 50 1 0 4.917193 1.120689 2.184625 51 1 0 1.966190 1.739586 0.981795 52 1 0 -2.818083 0.235818 1.399602 53 1 0 5.637940 2.770003 0.018458 54 1 0 3.766939 2.268343 -1.402368 55 1 0 -4.550881 1.819436 2.333474 56 1 0 -6.579831 2.219571 0.883656 57 1 0 -7.303128 0.119794 -0.422140 58 1 0 6.389056 -0.330945 2.568875 59 1 0 8.195791 -1.913345 1.911679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1854997 0.0368113 0.0343230 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4996.5145237459 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21900525 A.U. after 13 cycles Convg = 0.7953D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006135021 RMS 0.000781111 Step number 37 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 5.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00229 0.00361 0.00391 0.00493 Eigenvalues --- 0.00717 0.00980 0.01020 0.01042 0.01168 Eigenvalues --- 0.01276 0.01310 0.01355 0.01387 0.01490 Eigenvalues --- 0.02038 0.02398 0.02578 0.02605 0.02632 Eigenvalues --- 0.02668 0.02744 0.02795 0.02823 0.03026 Eigenvalues --- 0.03272 0.03344 0.03460 0.03554 0.03734 Eigenvalues --- 0.04137 0.04307 0.04389 0.04669 0.04826 Eigenvalues --- 0.04904 0.05006 0.05197 0.05334 0.05397 Eigenvalues --- 0.05435 0.05484 0.05561 0.05626 0.05734 Eigenvalues --- 0.05851 0.05915 0.05981 0.06258 0.06356 Eigenvalues --- 0.06565 0.06730 0.07032 0.07197 0.07434 Eigenvalues --- 0.07600 0.07779 0.08202 0.08622 0.08962 Eigenvalues --- 0.10492 0.10992 0.11555 0.11633 0.12617 Eigenvalues --- 0.13250 0.13922 0.14486 0.15100 0.15169 Eigenvalues --- 0.15640 0.15705 0.15917 0.15982 0.16000 Eigenvalues --- 0.16014 0.16033 0.16058 0.16152 0.16355 Eigenvalues --- 0.16482 0.16493 0.16619 0.16731 0.17387 Eigenvalues --- 0.17928 0.18467 0.18734 0.19439 0.19907 Eigenvalues --- 0.20666 0.21020 0.21628 0.21998 0.22348 Eigenvalues --- 0.22446 0.22607 0.23245 0.23789 0.24329 Eigenvalues --- 0.24618 0.24824 0.25027 0.25333 0.25412 Eigenvalues --- 0.25733 0.26134 0.26663 0.26953 0.27245 Eigenvalues --- 0.27763 0.27982 0.28485 0.29991 0.30540 Eigenvalues --- 0.33638 0.33857 0.33942 0.34053 0.34283 Eigenvalues --- 0.34351 0.34418 0.34430 0.34448 0.34550 Eigenvalues --- 0.34840 0.36674 0.37408 0.37545 0.38110 Eigenvalues --- 0.38749 0.39004 0.40730 0.41267 0.41695 Eigenvalues --- 0.41859 0.42327 0.44450 0.45809 0.48501 Eigenvalues --- 0.48832 0.49878 0.51135 0.51258 0.51321 Eigenvalues --- 0.51466 0.51729 0.51918 0.53675 0.55075 Eigenvalues --- 0.56169 0.57560 0.61036 0.62174 0.63021 Eigenvalues --- 0.67735 0.73574 0.75616 0.79122 0.82979 Eigenvalues --- 0.89817 0.92683 0.93452 0.94245 0.94810 Eigenvalues --- 0.96323 0.97236 0.99290 1.00614 1.03747 Eigenvalues --- 1.119911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.72651 0.26212 -0.59337 0.60474 Cosine: 0.831 > 0.710 Length: 0.990 GDIIS step was calculated using 4 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.13551397 RMS(Int)= 0.00189270 Iteration 2 RMS(Cart)= 0.00471107 RMS(Int)= 0.00002430 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00002420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15193 -0.00440 -0.00627 -0.00114 -0.00741 3.14452 R2 3.02961 -0.00193 -0.00062 -0.00223 -0.00285 3.02676 R3 2.99233 0.00242 0.00522 -0.00087 0.00435 2.99669 R4 2.79163 0.00118 -0.00151 0.00262 0.00110 2.79274 R5 3.05776 0.00614 0.00470 -0.00019 0.00451 3.06227 R6 3.04797 0.00050 -0.00069 -0.00050 -0.00119 3.04678 R7 2.98149 0.00002 0.00184 0.00242 0.00426 2.98575 R8 2.80411 -0.00177 -0.00247 0.00004 -0.00242 2.80168 R9 2.73360 0.00078 0.00002 0.00104 0.00106 2.73467 R10 2.68644 0.00170 -0.00044 0.00248 0.00204 2.68848 R11 1.89105 -0.00173 -0.00456 0.00026 -0.00430 1.88674 R12 1.88888 -0.00125 -0.00364 0.00038 -0.00326 1.88562 R13 2.69690 -0.00072 -0.00197 -0.00026 -0.00223 2.69466 R14 1.85105 -0.00030 -0.00026 -0.00002 -0.00028 1.85077 R15 2.67814 -0.00092 -0.00039 -0.00217 -0.00257 2.67557 R16 1.84851 -0.00096 -0.00248 -0.00062 -0.00310 1.84541 R17 2.70314 -0.00137 -0.00267 -0.00049 -0.00316 2.69997 R18 1.83146 0.00034 0.00013 -0.00012 0.00000 1.83146 R19 2.67794 0.00009 0.00030 -0.00025 0.00005 2.67798 R20 1.83302 0.00009 0.00016 0.00008 0.00024 1.83326 R21 2.70934 0.00027 0.00040 -0.00010 0.00030 2.70965 R22 1.83323 -0.00000 0.00000 -0.00011 -0.00011 1.83311 R23 2.53811 -0.00010 0.00022 -0.00048 -0.00027 2.53785 R24 1.84981 -0.00104 -0.00095 0.00016 -0.00079 1.84902 R25 2.67687 -0.00010 -0.00220 0.00299 0.00079 2.67766 R26 2.69957 0.00001 0.00217 -0.00306 -0.00088 2.69870 R27 2.69150 -0.00084 -0.00073 -0.00128 -0.00201 2.68949 R28 2.70681 -0.00053 -0.00065 -0.00007 -0.00072 2.70608 R29 2.27596 0.00050 0.00013 0.00043 0.00056 2.27652 R30 2.31126 -0.00003 0.00033 -0.00068 -0.00035 2.31091 R31 2.30279 -0.00032 0.00007 -0.00032 -0.00025 2.30254 R32 2.77717 0.00005 0.00098 -0.00418 -0.00320 2.77397 R33 2.64686 -0.00059 -0.00129 0.00107 -0.00021 2.64665 R34 2.61499 -0.00024 -0.00017 0.00023 0.00005 2.61504 R35 2.60800 -0.00089 -0.00072 -0.00014 -0.00085 2.60715 R36 2.67266 -0.00012 -0.00050 0.00041 -0.00009 2.67258 R37 1.91801 -0.00057 -0.00056 -0.00009 -0.00065 1.91736 R38 2.85989 0.00014 -0.00020 -0.00026 -0.00046 2.85943 R39 2.06907 0.00003 0.00030 -0.00000 0.00030 2.06937 R40 2.06900 -0.00027 -0.00015 -0.00025 -0.00040 2.06860 R41 2.91519 -0.00107 -0.00328 -0.00085 -0.00408 2.91110 R42 2.07211 -0.00019 0.00011 -0.00021 -0.00010 2.07201 R43 2.92147 0.00073 -0.00010 0.00026 0.00015 2.92163 R44 2.06734 0.00015 0.00036 0.00044 0.00080 2.06814 R45 2.90589 -0.00027 -0.00040 -0.00022 -0.00061 2.90527 R46 2.07734 0.00004 -0.00045 0.00064 0.00019 2.07753 R47 2.91570 -0.00039 0.00054 -0.00135 -0.00080 2.91491 R48 2.06671 -0.00034 0.00074 -0.00089 -0.00015 2.06656 R49 2.92900 -0.00081 0.00002 -0.00268 -0.00267 2.92633 R50 2.07190 -0.00031 0.00001 -0.00084 -0.00083 2.07107 R51 2.06065 -0.00010 0.00011 0.00017 0.00028 2.06093 R52 2.89740 -0.00012 -0.00001 -0.00095 -0.00096 2.89643 R53 2.07494 0.00012 0.00014 0.00043 0.00057 2.07551 R54 2.90178 0.00002 0.00124 -0.00087 0.00033 2.90211 R55 2.06844 0.00004 -0.00009 0.00026 0.00017 2.06861 R56 2.91977 -0.00031 -0.00088 0.00042 -0.00046 2.91931 R57 2.07493 0.00007 0.00002 0.00010 0.00012 2.07505 R58 2.75205 -0.00079 -0.00101 0.00021 -0.00080 2.75125 R59 2.54942 -0.00003 0.00007 -0.00023 -0.00017 2.54925 R60 2.05099 -0.00058 -0.00070 -0.00006 -0.00076 2.05023 R61 2.04531 -0.00051 -0.00056 -0.00011 -0.00067 2.04464 A1 1.69975 0.00013 0.00576 0.00107 0.00682 1.70657 A2 1.81347 0.00127 0.00171 0.00416 0.00583 1.81930 A3 1.96329 0.00006 -0.00012 -0.00182 -0.00191 1.96139 A4 1.86905 -0.00003 -0.01233 0.00826 -0.00408 1.86497 A5 2.01695 0.00002 0.00280 -0.00253 0.00030 2.01725 A6 2.05800 -0.00110 0.00247 -0.00695 -0.00445 2.05355 A7 1.81010 0.00431 -0.00734 0.01608 0.00874 1.81884 A8 1.83136 -0.00174 0.00393 -0.01256 -0.00862 1.82274 A9 1.94815 -0.00051 0.00279 -0.00218 0.00060 1.94875 A10 1.85297 -0.00084 0.00078 0.00102 0.00179 1.85476 A11 1.96578 -0.00015 0.00058 -0.00394 -0.00340 1.96238 A12 2.03661 -0.00059 -0.00131 0.00282 0.00153 2.03814 A13 2.19440 -0.00110 0.01123 -0.01070 0.00053 2.19493 A14 2.07600 0.00120 -0.00048 0.00472 0.00424 2.08024 A15 2.21080 0.00487 0.00375 0.00954 0.01329 2.22410 A16 1.97515 0.00010 -0.00328 0.00859 0.00531 1.98046 A17 1.94414 -0.00058 0.00784 -0.00928 -0.00144 1.94269 A18 1.88058 -0.00140 0.00215 -0.00537 -0.00321 1.87737 A19 1.84028 0.00009 0.00272 -0.00262 0.00010 1.84037 A20 1.89271 -0.00039 -0.00087 -0.00174 -0.00260 1.89010 A21 1.90912 0.00019 -0.00124 0.00245 0.00121 1.91032 A22 1.90290 -0.00006 0.00067 0.00173 0.00240 1.90530 A23 1.88742 0.00021 0.00050 -0.00025 0.00025 1.88767 A24 1.93715 0.00045 0.00230 -0.00359 -0.00140 1.93576 A25 2.05252 0.00032 -0.00470 0.00924 0.00463 2.05716 A26 2.08031 0.00051 0.00164 -0.00371 -0.00206 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0.90923 -0.00021 0.01408 -0.02770 -0.01358 0.89565 D50 -1.22638 -0.00036 0.01587 -0.03985 -0.02397 -1.25035 D51 -0.85261 0.00040 -0.00181 0.02108 0.01923 -0.83338 D52 1.42474 0.00034 -0.00299 0.02329 0.02029 1.44502 D53 -2.88890 0.00038 -0.00274 0.02093 0.01817 -2.87073 D54 1.18321 -0.00033 0.00439 -0.01698 -0.01261 1.17060 D55 -0.95766 -0.00018 0.00246 -0.01216 -0.00968 -0.96733 D56 -3.03453 -0.00016 0.00428 -0.01271 -0.00843 -3.04296 D57 -1.82572 -0.00028 -0.00015 -0.00666 -0.00683 -1.83255 D58 2.31661 -0.00014 -0.00208 -0.00184 -0.00390 2.31271 D59 0.23973 -0.00012 -0.00026 -0.00239 -0.00265 0.23709 D60 0.10645 -0.00035 -0.00558 -0.00018 -0.00575 0.10070 D61 -3.06210 0.00026 -0.00278 0.01014 0.00736 -3.05474 D62 3.11395 -0.00040 -0.00103 -0.01054 -0.01157 3.10238 D63 -0.05460 0.00021 0.00177 -0.00022 0.00155 -0.05306 D64 3.06134 -0.00009 0.00331 -0.00888 -0.00557 3.05578 D65 -0.08807 -0.00009 0.00374 -0.01045 -0.00670 -0.09477 D66 0.05447 -0.00009 -0.00143 0.00194 0.00051 0.05498 D67 -3.09494 -0.00009 -0.00100 0.00037 -0.00063 -3.09557 D68 3.13999 0.00041 0.00133 0.00973 0.01107 -3.13213 D69 0.02524 -0.00020 -0.00148 -0.00050 -0.00198 0.02326 D70 -0.01435 0.00040 0.00418 0.00507 0.00925 -0.00510 D71 -3.12910 -0.00022 0.00137 -0.00516 -0.00379 -3.13289 D72 -3.13337 -0.00006 -0.00075 -0.00176 -0.00251 -3.13588 D73 0.00757 0.00007 0.00064 -0.00037 0.00027 0.00785 D74 0.02109 -0.00005 -0.00363 0.00295 -0.00068 0.02041 D75 -3.12115 0.00008 -0.00224 0.00434 0.00210 -3.11905 D76 1.22381 -0.00033 0.01832 -0.03544 -0.01711 1.20669 D77 -2.99696 -0.00036 0.01807 -0.03750 -0.01944 -3.01640 D78 -0.88912 -0.00017 0.02046 -0.03773 -0.01727 -0.90638 D79 -2.97575 -0.00001 0.01729 -0.03110 -0.01380 -2.98954 D80 -0.91333 -0.00004 0.01705 -0.03316 -0.01612 -0.92944 D81 1.19451 0.00015 0.01944 -0.03339 -0.01395 1.18057 D82 -0.86485 0.00007 0.01775 -0.03113 -0.01337 -0.87822 D83 1.19757 0.00005 0.01751 -0.03319 -0.01569 1.18188 D84 -2.97778 0.00024 0.01990 -0.03342 -0.01352 -2.99130 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D121 0.46083 -0.00062 0.01544 -0.01547 -0.00003 0.46080 D122 -1.57359 -0.00041 0.00838 -0.01311 -0.00472 -1.57832 D123 2.63648 -0.00027 0.01440 -0.01421 0.00021 2.63669 D124 2.46518 -0.00037 0.00934 -0.01281 -0.00348 2.46171 D125 0.43076 -0.00015 0.00228 -0.01044 -0.00817 0.42258 D126 -1.64236 -0.00002 0.00830 -0.01155 -0.00324 -1.64559 D127 -1.70536 -0.00030 0.00971 -0.01281 -0.00312 -1.70848 D128 2.54339 -0.00008 0.00265 -0.01045 -0.00781 2.53558 D129 0.47028 0.00005 0.00867 -0.01155 -0.00288 0.46740 D130 -3.02698 -0.00022 0.01280 -0.01182 0.00099 -3.02598 D131 1.15755 0.00006 0.01246 -0.01275 -0.00026 1.15728 D132 -0.93303 0.00001 0.01172 -0.01052 0.00121 -0.93182 D133 1.17080 -0.00048 0.01035 -0.01004 0.00032 1.17111 D134 -0.92786 -0.00020 0.01002 -0.01097 -0.00094 -0.92880 D135 -3.01844 -0.00025 0.00928 -0.00875 0.00053 -3.01791 D136 -0.91218 -0.00006 0.01173 -0.01014 0.00161 -0.91057 D137 -3.01083 0.00022 0.01140 -0.01107 0.00035 -3.01049 D138 1.18177 0.00017 0.01066 -0.00884 0.00182 1.18360 D139 -1.19848 0.00044 -0.00789 -0.00339 -0.01127 -1.20975 D140 2.81498 -0.00009 -0.00639 -0.00833 -0.01472 2.80026 D141 0.79108 0.00026 -0.00613 -0.00354 -0.00967 0.78141 D142 0.84166 0.00007 -0.00885 -0.00253 -0.01137 0.83029 D143 -1.42807 -0.00046 -0.00735 -0.00747 -0.01482 -1.44289 D144 2.83122 -0.00011 -0.00709 -0.00268 -0.00977 2.82144 D145 2.94100 0.00026 -0.00801 -0.00317 -0.01116 2.92984 D146 0.67128 -0.00027 -0.00651 -0.00811 -0.01461 0.65666 D147 -1.35262 0.00008 -0.00625 -0.00332 -0.00956 -1.36219 D148 0.24994 -0.00014 0.00298 -0.02029 -0.01732 0.23263 D149 -2.98244 0.00010 0.00646 -0.00938 -0.00293 -2.98537 D150 2.52482 -0.00022 0.00330 -0.01521 -0.01190 2.51292 D151 -0.70756 0.00002 0.00678 -0.00430 0.00248 -0.70508 D152 -1.70369 -0.00029 0.00256 -0.01870 -0.01613 -1.71982 D153 1.34711 -0.00005 0.00605 -0.00779 -0.00175 1.34536 D154 3.12875 0.00022 0.00145 0.00348 0.00493 3.13367 D155 -0.02194 0.00019 0.00246 0.00225 0.00471 -0.01722 D156 -0.01214 0.00008 -0.00006 0.00198 0.00192 -0.01022 D157 3.12036 0.00005 0.00096 0.00075 0.00171 3.12207 D158 -0.01787 -0.00007 0.00048 -0.00285 -0.00237 -0.02024 D159 3.13312 -0.00004 -0.00057 -0.00159 -0.00215 3.13096 D160 3.13211 -0.00007 0.00002 -0.00117 -0.00115 3.13096 D161 -0.00009 -0.00004 -0.00103 0.00009 -0.00094 -0.00103 Item Value Threshold Converged? Maximum Force 0.006135 0.002500 NO RMS Force 0.000781 0.001667 YES Maximum Displacement 0.542484 0.010000 NO RMS Displacement 0.135093 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.354767 -0.646764 -1.025881 2 15 0 -2.221746 -2.451746 0.316865 3 8 0 -1.241333 -1.161895 0.284679 4 8 0 0.951114 -0.170054 -0.230369 5 8 0 -3.629737 -1.892590 -0.234842 6 8 0 0.032010 -1.984166 -1.785128 7 8 0 -2.434432 -2.746548 1.854470 8 8 0 -4.313012 -0.879080 2.314287 9 8 0 4.665762 3.344931 1.660394 10 8 0 2.908897 3.764567 -0.259966 11 8 0 -4.358429 2.281694 0.407594 12 8 0 -6.768809 0.228494 2.072723 13 8 0 -5.706470 0.823350 -2.625264 14 8 0 3.616947 0.436995 0.760499 15 8 0 -5.498267 -0.763058 -0.486446 16 8 0 -1.050541 0.403823 -1.798030 17 8 0 -1.691393 -3.562830 -0.509141 18 8 0 -6.905351 2.376905 -1.538479 19 8 0 5.511571 0.612633 -1.589873 20 8 0 8.754416 -2.472119 -0.660731 21 7 0 5.949669 0.166285 0.630953 22 7 0 7.124155 -0.920976 -1.069175 23 6 0 1.868140 0.750989 -0.866692 24 6 0 -4.134562 -0.566647 -0.129680 25 6 0 4.858716 1.032072 1.094658 26 6 0 2.725100 1.400191 0.198093 27 6 0 -3.980938 0.041616 1.277276 28 6 0 4.852734 2.480720 0.554583 29 6 0 3.609162 2.523801 -0.367192 30 6 0 -4.811363 1.338642 1.363500 31 6 0 -6.276436 1.057662 1.011559 32 6 0 -6.393737 0.345284 -0.343883 33 6 0 -6.343719 1.311197 -1.548469 34 6 0 6.144101 -0.005525 -0.745351 35 6 0 7.920788 -1.708646 -0.205980 36 6 0 6.659503 -0.591773 1.545528 37 6 0 7.610361 -1.483555 1.198519 38 1 0 -0.504767 -2.774910 -1.496273 39 1 0 -3.163465 -2.181165 2.234617 40 1 0 -5.288941 -0.957638 2.338451 41 1 0 4.009365 4.005425 1.366217 42 1 0 3.194667 4.338953 -0.986393 43 1 0 -3.448041 2.542855 0.617631 44 1 0 -7.712428 0.055011 1.929658 45 1 0 -5.389154 -0.076822 -2.409900 46 1 0 7.280444 -1.048957 -2.063485 47 1 0 1.300463 1.521907 -1.398287 48 1 0 2.503693 0.200392 -1.567539 49 1 0 -3.620849 0.070157 -0.859616 50 1 0 4.972384 1.089440 2.181639 51 1 0 2.079996 1.820474 0.982848 52 1 0 -2.925913 0.288632 1.424988 53 1 0 5.780766 2.720673 0.023250 54 1 0 3.898404 2.315095 -1.397816 55 1 0 -4.764083 1.722536 2.391452 56 1 0 -6.824682 2.003369 0.953692 57 1 0 -7.387021 -0.119844 -0.396748 58 1 0 6.397178 -0.407432 2.582008 59 1 0 8.152273 -2.052241 1.942565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1894098 0.0358290 0.0335804 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4977.7321823482 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21947932 A.U. after 13 cycles Convg = 0.2196D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005466317 RMS 0.000542347 Step number 38 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.12D-01 RLast= 3.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00243 0.00363 0.00390 0.00578 Eigenvalues --- 0.00708 0.00991 0.01021 0.01030 0.01167 Eigenvalues --- 0.01221 0.01304 0.01349 0.01400 0.01468 Eigenvalues --- 0.02047 0.02406 0.02577 0.02605 0.02633 Eigenvalues --- 0.02667 0.02744 0.02796 0.02830 0.03065 Eigenvalues --- 0.03278 0.03384 0.03463 0.03546 0.03761 Eigenvalues --- 0.04117 0.04304 0.04441 0.04599 0.04807 Eigenvalues --- 0.04905 0.05018 0.05199 0.05360 0.05377 Eigenvalues --- 0.05440 0.05483 0.05550 0.05617 0.05748 Eigenvalues --- 0.05842 0.05907 0.06009 0.06264 0.06345 Eigenvalues --- 0.06575 0.06740 0.07030 0.07224 0.07525 Eigenvalues --- 0.07611 0.07843 0.08225 0.08623 0.09015 Eigenvalues --- 0.10521 0.10983 0.11586 0.11645 0.12775 Eigenvalues --- 0.13232 0.13929 0.14506 0.14958 0.15200 Eigenvalues --- 0.15589 0.15692 0.15912 0.15981 0.16001 Eigenvalues --- 0.16016 0.16037 0.16048 0.16157 0.16351 Eigenvalues --- 0.16421 0.16512 0.16621 0.16823 0.17349 Eigenvalues --- 0.17863 0.18458 0.18717 0.19500 0.19818 Eigenvalues --- 0.20652 0.20941 0.21604 0.22003 0.22115 Eigenvalues --- 0.22416 0.22706 0.23242 0.23822 0.24518 Eigenvalues --- 0.24676 0.24823 0.25027 0.25380 0.25422 Eigenvalues --- 0.25720 0.26160 0.26675 0.26984 0.27362 Eigenvalues --- 0.27798 0.28044 0.28752 0.29913 0.30578 Eigenvalues --- 0.33638 0.33861 0.33955 0.34065 0.34284 Eigenvalues --- 0.34347 0.34423 0.34432 0.34450 0.34634 Eigenvalues --- 0.34855 0.36694 0.37437 0.37572 0.38099 Eigenvalues --- 0.38756 0.39145 0.41168 0.41304 0.41651 Eigenvalues --- 0.41864 0.42561 0.45546 0.48443 0.48519 Eigenvalues --- 0.49537 0.51135 0.51183 0.51310 0.51435 Eigenvalues --- 0.51714 0.51870 0.52281 0.54585 0.55008 Eigenvalues --- 0.56846 0.57628 0.61036 0.62114 0.63118 Eigenvalues --- 0.67713 0.73500 0.75473 0.78911 0.82840 Eigenvalues --- 0.87205 0.92340 0.93001 0.94265 0.94800 Eigenvalues --- 0.96311 0.97723 1.00389 1.01654 1.08235 Eigenvalues --- 1.120281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.20366 0.38107 -0.19728 -0.38745 Cosine: 0.855 > 0.710 Length: 1.201 GDIIS step was calculated using 4 of the last 38 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.17691317 RMS(Int)= 0.02559139 Iteration 2 RMS(Cart)= 0.21764134 RMS(Int)= 0.00753964 Iteration 3 RMS(Cart)= 0.07503492 RMS(Int)= 0.00048734 Iteration 4 RMS(Cart)= 0.00141605 RMS(Int)= 0.00011286 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00011286 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14452 -0.00177 -0.00166 -0.00024 -0.00191 3.14262 R2 3.02676 -0.00136 -0.00177 -0.00171 -0.00348 3.02328 R3 2.99669 0.00060 -0.00174 -0.00347 -0.00521 2.99148 R4 2.79274 0.00079 0.00191 0.00360 0.00551 2.79825 R5 3.06227 0.00547 -0.00202 -0.00266 -0.00468 3.05759 R6 3.04678 -0.00102 0.00005 0.00065 0.00070 3.04748 R7 2.98575 -0.00147 0.00041 -0.00033 0.00008 2.98583 R8 2.80168 -0.00029 0.00048 0.00095 0.00143 2.80312 R9 2.73467 -0.00008 0.00059 0.00113 0.00172 2.73639 R10 2.68848 0.00059 -0.00105 0.00655 0.00550 2.69398 R11 1.88674 0.00022 -0.00021 0.00397 0.00376 1.89050 R12 1.88562 -0.00026 0.00468 -0.00124 0.00344 1.88906 R13 2.69466 -0.00018 0.00236 -0.00050 0.00186 2.69652 R14 1.85077 0.00029 -0.00047 -0.00028 -0.00075 1.85002 R15 2.67557 -0.00014 -0.00079 -0.00177 -0.00257 2.67301 R16 1.84541 0.00023 0.00030 -0.00275 -0.00245 1.84296 R17 2.69997 -0.00013 0.00078 -0.00376 -0.00298 2.69700 R18 1.83146 0.00014 -0.00027 -0.00000 -0.00028 1.83118 R19 2.67798 -0.00011 -0.00023 -0.00033 -0.00057 2.67742 R20 1.83326 0.00015 -0.00015 0.00022 0.00007 1.83332 R21 2.70965 0.00022 -0.00268 -0.00005 -0.00273 2.70692 R22 1.83311 0.00003 -0.00012 -0.00015 -0.00027 1.83284 R23 2.53785 -0.00020 0.00058 -0.00108 -0.00049 2.53735 R24 1.84902 -0.00079 0.00165 -0.00093 0.00072 1.84974 R25 2.67766 -0.00035 0.00267 0.00119 0.00376 2.68143 R26 2.69870 -0.00009 -0.00230 -0.00130 -0.00371 2.69498 R27 2.68949 0.00025 0.00053 -0.00281 -0.00235 2.68715 R28 2.70608 -0.00026 0.00055 -0.00080 -0.00027 2.70581 R29 2.27652 0.00008 -0.00015 0.00079 0.00064 2.27717 R30 2.31091 0.00016 -0.00100 -0.00026 -0.00126 2.30964 R31 2.30254 0.00006 -0.00031 -0.00019 -0.00050 2.30204 R32 2.77397 -0.00009 -0.00232 -0.00318 -0.00550 2.76847 R33 2.64665 -0.00031 0.00313 0.00010 0.00324 2.64989 R34 2.61504 -0.00043 0.00029 0.00024 0.00054 2.61558 R35 2.60715 -0.00046 0.00105 -0.00064 0.00042 2.60757 R36 2.67258 -0.00005 0.00063 0.00002 0.00064 2.67322 R37 1.91736 -0.00030 0.00090 -0.00047 0.00043 1.91779 R38 2.85943 0.00000 -0.00103 -0.00018 -0.00120 2.85823 R39 2.06937 -0.00008 -0.00038 0.00010 -0.00029 2.06908 R40 2.06860 -0.00002 0.00015 -0.00033 -0.00018 2.06842 R41 2.91110 -0.00018 0.00208 -0.00209 -0.00004 2.91106 R42 2.07201 -0.00004 0.00003 0.00010 0.00014 2.07215 R43 2.92163 0.00027 0.00148 0.00059 0.00213 2.92376 R44 2.06814 0.00005 0.00014 0.00072 0.00086 2.06900 R45 2.90527 0.00001 0.00016 -0.00108 -0.00094 2.90433 R46 2.07753 -0.00003 0.00089 0.00026 0.00115 2.07868 R47 2.91491 -0.00007 -0.00044 -0.00202 -0.00244 2.91246 R48 2.06656 0.00036 -0.00038 -0.00021 -0.00060 2.06597 R49 2.92633 -0.00005 0.00322 -0.00437 -0.00100 2.92533 R50 2.07107 0.00027 -0.00109 -0.00047 -0.00156 2.06951 R51 2.06093 0.00022 0.00030 -0.00018 0.00012 2.06105 R52 2.89643 0.00033 -0.00081 -0.00158 -0.00232 2.89411 R53 2.07551 -0.00005 0.00031 0.00062 0.00092 2.07644 R54 2.90211 0.00009 0.00007 -0.00011 -0.00001 2.90210 R55 2.06861 -0.00008 0.00041 0.00015 0.00056 2.06917 R56 2.91931 -0.00026 0.00024 -0.00022 0.00002 2.91933 R57 2.07505 0.00007 -0.00007 0.00022 0.00014 2.07519 R58 2.75125 -0.00040 0.00180 -0.00054 0.00125 2.75250 R59 2.54925 0.00018 -0.00037 -0.00013 -0.00051 2.54874 R60 2.05023 -0.00031 0.00108 -0.00056 0.00053 2.05076 R61 2.04464 -0.00026 0.00082 -0.00045 0.00038 2.04502 A1 1.70657 -0.00011 0.00221 -0.00014 0.00202 1.70858 A2 1.81930 0.00277 -0.00461 0.00697 0.00221 1.82151 A3 1.96139 -0.00126 -0.00046 -0.00539 -0.00594 1.95545 A4 1.86497 -0.00126 0.00906 0.01376 0.02282 1.88779 A5 2.01725 0.00015 0.00032 -0.00404 -0.00368 2.01357 A6 2.05355 -0.00006 -0.00545 -0.00849 -0.01400 2.03955 A7 1.81884 -0.00050 -0.00076 0.02004 0.01934 1.83817 A8 1.82274 -0.00055 -0.00560 -0.01759 -0.02318 1.79955 A9 1.94875 0.00231 -0.00434 -0.00033 -0.00464 1.94412 A10 1.85476 -0.00018 0.00353 -0.00034 0.00324 1.85800 A11 1.96238 -0.00009 -0.00076 -0.00568 -0.00650 1.95588 A12 2.03814 -0.00105 0.00716 0.00510 0.01216 2.05030 A13 2.19493 0.00358 -0.02042 -0.00546 -0.02589 2.16905 A14 2.08024 -0.00047 0.00144 0.00598 0.00742 2.08766 A15 2.22410 -0.00117 -0.00338 -0.00181 -0.00519 2.21891 A16 1.98046 0.00036 0.00729 0.01460 0.02188 2.00234 A17 1.94269 -0.00033 -0.00713 -0.00951 -0.01664 1.92605 A18 1.87737 -0.00010 0.00062 -0.00159 -0.00097 1.87639 A19 1.84037 -0.00023 0.00283 0.00189 0.00472 1.84509 A20 1.89010 0.00034 0.00024 -0.00204 -0.00181 1.88830 A21 1.91032 -0.00008 0.00174 0.00297 0.00471 1.91503 A22 1.90530 -0.00028 0.00012 0.00122 0.00134 1.90664 A23 1.88767 0.00011 -0.00115 0.00149 0.00034 1.88801 A24 1.93576 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D101 -2.27798 -0.00006 0.01037 0.01730 0.02776 -2.25022 D102 1.88199 0.00014 0.01336 0.01905 0.03247 1.91446 D103 -2.58609 -0.00004 -0.01906 -0.01494 -0.03395 -2.62004 D104 -0.51097 -0.00003 -0.01747 -0.01538 -0.03283 -0.54380 D105 1.54526 -0.00002 -0.01804 -0.02303 -0.04108 1.50418 D106 1.59832 0.00010 -0.01844 -0.01353 -0.03197 1.56635 D107 -2.60975 0.00011 -0.01685 -0.01397 -0.03085 -2.64059 D108 -0.55352 0.00012 -0.01742 -0.02162 -0.03910 -0.59261 D109 -0.51989 -0.00002 -0.01660 -0.01527 -0.03193 -0.55182 D110 1.55523 -0.00001 -0.01501 -0.01571 -0.03081 1.52442 D111 -2.67172 0.00000 -0.01557 -0.02337 -0.03906 -2.71079 D112 3.03502 -0.00010 -0.00253 0.00925 0.00673 3.04175 D113 -1.21197 -0.00018 -0.00596 0.00423 -0.00177 -1.21374 D114 0.86784 -0.00014 -0.00317 0.00703 0.00387 0.87170 D115 -1.05453 0.00001 0.00080 0.01098 0.01176 -1.04277 D116 0.98166 -0.00006 -0.00263 0.00596 0.00326 0.98492 D117 3.06147 -0.00003 0.00017 0.00876 0.00890 3.07037 D118 0.99877 -0.00003 0.00024 0.01042 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-0.00488 -0.00767 -0.01256 -0.92313 D137 -3.01049 -0.00006 -0.00798 -0.00947 -0.01744 -3.02793 D138 1.18360 0.00000 -0.00476 -0.00582 -0.01058 1.17302 D139 -1.20975 0.00003 0.00180 -0.00741 -0.00558 -1.21533 D140 2.80026 -0.00011 0.00120 -0.01353 -0.01230 2.78796 D141 0.78141 0.00003 0.00091 -0.00640 -0.00549 0.77592 D142 0.83029 -0.00001 0.00500 -0.00620 -0.00119 0.82910 D143 -1.44289 -0.00016 0.00439 -0.01233 -0.00791 -1.45080 D144 2.82144 -0.00001 0.00410 -0.00520 -0.00110 2.82034 D145 2.92984 0.00006 0.00033 -0.00754 -0.00720 2.92264 D146 0.65666 -0.00009 -0.00028 -0.01366 -0.01392 0.64274 D147 -1.36219 0.00006 -0.00057 -0.00653 -0.00711 -1.36930 D148 0.23263 0.00035 -0.01342 -0.01938 -0.03273 0.19989 D149 -2.98537 -0.00005 -0.01444 -0.01579 -0.03017 -3.01555 D150 2.51292 0.00019 -0.01330 -0.01245 -0.02582 2.48710 D151 -0.70508 -0.00022 -0.01432 -0.00887 -0.02326 -0.72834 D152 -1.71982 0.00007 -0.01251 -0.01837 -0.03086 -1.75069 D153 1.34536 -0.00033 -0.01353 -0.01478 -0.02830 1.31706 D154 3.13367 0.00005 0.00361 0.00286 0.00648 3.14015 D155 -0.01722 0.00007 0.00114 0.00279 0.00393 -0.01329 D156 -0.01022 0.00006 0.00389 0.00096 0.00486 -0.00537 D157 3.12207 0.00007 0.00142 0.00089 0.00231 3.12437 D158 -0.02024 0.00000 -0.00217 -0.00160 -0.00377 -0.02401 D159 3.13096 -0.00001 0.00039 -0.00153 -0.00114 3.12983 D160 3.13096 -0.00002 -0.00091 -0.00081 -0.00174 3.12922 D161 -0.00103 -0.00003 0.00164 -0.00074 0.00090 -0.00013 Item Value Threshold Converged? Maximum Force 0.005466 0.002500 NO RMS Force 0.000542 0.001667 YES Maximum Displacement 1.709589 0.010000 NO RMS Displacement 0.439527 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.550415 -0.623680 0.544989 2 15 0 2.313063 -2.590816 -0.654094 3 8 0 1.228875 -1.394729 -0.762965 4 8 0 -0.867344 -0.281660 -0.112658 5 8 0 3.568955 -1.957012 0.134385 6 8 0 0.335273 -1.774101 1.610921 7 8 0 2.778487 -2.789865 -2.150846 8 8 0 4.592372 -0.789272 -2.179278 9 8 0 -4.751730 2.923741 -2.192945 10 8 0 -2.763988 3.651159 -0.619318 11 8 0 4.086010 2.293096 -0.209363 12 8 0 6.882099 0.443620 -1.448969 13 8 0 4.915102 0.895363 2.966273 14 8 0 -3.640276 0.210698 -0.816519 15 8 0 5.214029 -0.681818 0.823447 16 8 0 1.348861 0.546632 0.975718 17 8 0 1.750101 -3.768851 0.049908 18 8 0 6.258924 2.497304 2.152979 19 8 0 -5.262946 0.927726 1.609141 20 8 0 -8.616643 -2.178900 1.662297 21 7 0 -5.949871 0.068081 -0.419740 22 7 0 -6.941184 -0.624525 1.578161 23 6 0 -1.663305 0.801505 0.425861 24 6 0 3.942357 -0.582522 0.194952 25 6 0 -4.897434 0.776561 -1.152332 26 6 0 -2.669121 1.235808 -0.616923 27 6 0 4.018078 0.072245 -1.197379 28 6 0 -4.807564 2.303968 -0.922686 29 6 0 -3.458141 2.482107 -0.185339 30 6 0 4.761328 1.418605 -1.096273 31 6 0 6.151025 1.212505 -0.486561 32 6 0 6.055221 0.476376 0.857832 33 6 0 5.737900 1.416429 2.041957 34 6 0 -5.994300 0.179531 0.977380 35 6 0 -7.834416 -1.542974 0.978413 36 6 0 -6.763468 -0.832733 -1.084834 37 6 0 -7.679979 -1.606854 -0.468529 38 1 0 0.635059 -2.681152 1.313919 39 1 0 3.531859 -2.169097 -2.366190 40 1 0 5.560482 -0.797389 -2.033966 41 1 0 -4.113765 3.655744 -2.101914 42 1 0 -2.920375 4.354055 0.029124 43 1 0 3.186497 2.457576 -0.533432 44 1 0 7.791832 0.321113 -1.135794 45 1 0 4.668873 -0.008120 2.681292 46 1 0 -6.983834 -0.554873 2.589718 47 1 0 -1.011729 1.644392 0.678496 48 1 0 -2.186934 0.449055 1.320096 49 1 0 3.222599 -0.040783 0.820133 50 1 0 -5.117065 0.620367 -2.213509 51 1 0 -2.147973 1.457432 -1.559931 52 1 0 2.995160 0.261196 -1.533769 53 1 0 -5.657106 2.675662 -0.340064 54 1 0 -3.622875 2.485396 0.892805 55 1 0 4.873000 1.839998 -2.104899 56 1 0 6.618550 2.187058 -0.311624 57 1 0 7.046520 0.063790 1.088092 58 1 0 -6.614967 -0.864068 -2.159383 59 1 0 -8.306993 -2.293203 -1.022500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1858785 0.0371532 0.0349899 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.0892764644 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21444310 A.U. after 16 cycles Convg = 0.4402D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030803951 RMS 0.003635155 Step number 39 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.43D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00228 0.00357 0.00369 0.00524 0.00703 Eigenvalues --- 0.00886 0.00992 0.01025 0.01155 0.01194 Eigenvalues --- 0.01261 0.01321 0.01348 0.01420 0.01549 Eigenvalues --- 0.02054 0.02405 0.02583 0.02605 0.02631 Eigenvalues --- 0.02667 0.02743 0.02797 0.02830 0.03069 Eigenvalues --- 0.03282 0.03391 0.03459 0.03548 0.03764 Eigenvalues --- 0.04155 0.04301 0.04435 0.04683 0.04808 Eigenvalues --- 0.04927 0.05023 0.05199 0.05367 0.05425 Eigenvalues --- 0.05436 0.05511 0.05573 0.05741 0.05792 Eigenvalues --- 0.05843 0.05935 0.06054 0.06250 0.06330 Eigenvalues --- 0.06560 0.06738 0.07007 0.07251 0.07526 Eigenvalues --- 0.07614 0.07860 0.08209 0.08633 0.09023 Eigenvalues --- 0.10509 0.10957 0.11605 0.11663 0.12782 Eigenvalues --- 0.13219 0.13940 0.14545 0.15113 0.15317 Eigenvalues --- 0.15606 0.15686 0.15966 0.15998 0.16007 Eigenvalues --- 0.16033 0.16036 0.16070 0.16179 0.16367 Eigenvalues --- 0.16393 0.16554 0.16630 0.16884 0.17352 Eigenvalues --- 0.17929 0.18666 0.18692 0.19580 0.19805 Eigenvalues --- 0.20670 0.21140 0.21760 0.22004 0.22181 Eigenvalues --- 0.22412 0.22732 0.23267 0.23837 0.24533 Eigenvalues --- 0.24707 0.24819 0.25030 0.25402 0.25506 Eigenvalues --- 0.25733 0.26169 0.26684 0.26983 0.27580 Eigenvalues --- 0.27811 0.28104 0.29554 0.30540 0.33635 Eigenvalues --- 0.33691 0.33950 0.33979 0.34283 0.34341 Eigenvalues --- 0.34423 0.34432 0.34449 0.34582 0.34767 Eigenvalues --- 0.36512 0.37318 0.37539 0.37905 0.38473 Eigenvalues --- 0.38844 0.40368 0.41227 0.41532 0.41779 Eigenvalues --- 0.42176 0.42561 0.45815 0.48497 0.48811 Eigenvalues --- 0.49970 0.51142 0.51226 0.51338 0.51495 Eigenvalues --- 0.51718 0.51906 0.53128 0.54710 0.55108 Eigenvalues --- 0.56823 0.57884 0.61036 0.62097 0.63126 Eigenvalues --- 0.67708 0.73525 0.76093 0.79259 0.82880 Eigenvalues --- 0.87048 0.92233 0.93112 0.94255 0.94798 Eigenvalues --- 0.96312 0.97609 1.00392 1.01462 1.06261 Eigenvalues --- 1.127811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.07550 0.50763 -0.05513 0.11526 -0.20203 DIIS coeff's: 0.37426 -0.10945 0.10452 0.18944 Cosine: 0.838 > 0.410 Length: 2.145 GDIIS step was calculated using 9 of the last 39 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.19857429 RMS(Int)= 0.00488676 Iteration 2 RMS(Cart)= 0.03538582 RMS(Int)= 0.00014928 Iteration 3 RMS(Cart)= 0.00051450 RMS(Int)= 0.00008536 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008536 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14262 -0.00679 -0.00043 -0.00117 -0.00161 3.14101 R2 3.02328 -0.00294 0.00120 -0.00060 0.00060 3.02388 R3 2.99148 0.00646 0.00349 0.00059 0.00409 2.99557 R4 2.79825 -0.00090 -0.00256 0.00037 -0.00220 2.79605 R5 3.05759 0.01808 0.00404 0.00155 0.00559 3.06317 R6 3.04748 0.00613 -0.00049 -0.00004 -0.00052 3.04696 R7 2.98583 -0.00002 -0.00026 0.00024 -0.00002 2.98581 R8 2.80312 -0.00354 -0.00105 -0.00025 -0.00130 2.80181 R9 2.73639 0.00083 -0.00056 0.00023 -0.00033 2.73606 R10 2.69398 0.00495 -0.00211 0.00017 -0.00194 2.69204 R11 1.89050 -0.00698 -0.00242 -0.00058 -0.00299 1.88751 R12 1.88906 -0.00148 -0.00242 0.00064 -0.00178 1.88728 R13 2.69652 0.00039 -0.00128 0.00038 -0.00090 2.69562 R14 1.85002 0.00047 0.00050 0.00005 0.00055 1.85057 R15 2.67301 0.00007 0.00063 -0.00013 0.00050 2.67351 R16 1.84296 0.00080 0.00044 0.00022 0.00066 1.84362 R17 2.69700 0.00068 0.00066 0.00009 0.00075 2.69775 R18 1.83118 0.00016 0.00035 -0.00008 0.00027 1.83145 R19 2.67742 -0.00046 0.00022 -0.00011 0.00012 2.67753 R20 1.83332 0.00007 0.00005 0.00004 0.00008 1.83341 R21 2.70692 0.00084 0.00143 -0.00019 0.00125 2.70816 R22 1.83284 0.00002 0.00013 -0.00002 0.00012 1.83296 R23 2.53735 -0.00098 0.00032 0.00010 0.00043 2.53778 R24 1.84974 -0.00132 -0.00079 0.00014 -0.00064 1.84909 R25 2.68143 -0.00057 -0.00271 0.00028 -0.00240 2.67903 R26 2.69498 -0.00003 0.00230 -0.00036 0.00203 2.69701 R27 2.68715 0.00385 0.00096 0.00025 0.00125 2.68839 R28 2.70581 -0.00105 -0.00030 -0.00003 -0.00032 2.70549 R29 2.27717 0.00048 -0.00022 -0.00000 -0.00022 2.27695 R30 2.30964 0.00070 0.00084 -0.00014 0.00070 2.31034 R31 2.30204 0.00016 0.00023 -0.00004 0.00019 2.30223 R32 2.76847 0.00011 0.00310 -0.00025 0.00285 2.77132 R33 2.64989 -0.00077 -0.00218 0.00046 -0.00173 2.64817 R34 2.61558 -0.00043 -0.00047 -0.00005 -0.00053 2.61505 R35 2.60757 -0.00076 -0.00065 0.00006 -0.00060 2.60697 R36 2.67322 -0.00020 -0.00036 0.00017 -0.00018 2.67304 R37 1.91779 -0.00047 -0.00046 0.00010 -0.00036 1.91743 R38 2.85823 -0.00015 0.00062 -0.00007 0.00055 2.85878 R39 2.06908 -0.00026 0.00017 -0.00009 0.00007 2.06916 R40 2.06842 0.00008 -0.00009 0.00001 -0.00009 2.06833 R41 2.91106 -0.00048 -0.00127 0.00035 -0.00089 2.91017 R42 2.07215 -0.00547 -0.00005 -0.00040 -0.00044 2.07171 R43 2.92376 -0.00019 -0.00083 0.00037 -0.00054 2.92322 R44 2.06900 -0.00009 -0.00032 0.00001 -0.00031 2.06868 R45 2.90433 0.00033 0.00026 0.00019 0.00050 2.90484 R46 2.07868 -0.00022 -0.00068 0.00009 -0.00059 2.07809 R47 2.91246 -0.00041 0.00131 -0.00014 0.00116 2.91362 R48 2.06597 0.00044 0.00038 0.00022 0.00060 2.06657 R49 2.92533 0.00020 0.00078 -0.00010 0.00058 2.92591 R50 2.06951 0.00090 0.00061 0.00011 0.00072 2.07023 R51 2.06105 0.00043 -0.00007 -0.00001 -0.00007 2.06098 R52 2.89411 0.00065 0.00097 0.00034 0.00127 2.89538 R53 2.07644 -0.00008 -0.00033 0.00000 -0.00033 2.07610 R54 2.90210 -0.00021 0.00029 0.00009 0.00035 2.90246 R55 2.06917 -0.00022 -0.00029 0.00000 -0.00028 2.06889 R56 2.91933 -0.00068 -0.00055 0.00005 -0.00049 2.91884 R57 2.07519 0.00013 0.00000 -0.00001 -0.00001 2.07519 R58 2.75250 -0.00073 -0.00105 0.00019 -0.00085 2.75165 R59 2.54874 0.00025 0.00032 0.00003 0.00035 2.54909 R60 2.05076 -0.00052 -0.00057 0.00013 -0.00044 2.05032 R61 2.04502 -0.00041 -0.00045 0.00010 -0.00035 2.04467 A1 1.70858 0.00033 -0.00033 0.00089 0.00058 1.70916 A2 1.82151 -0.00829 0.00020 -0.00020 0.00005 1.82156 A3 1.95545 0.01149 0.00272 0.00095 0.00371 1.95916 A4 1.88779 0.00073 -0.01158 -0.00080 -0.01238 1.87541 A5 2.01357 -0.00366 0.00186 0.00000 0.00185 2.01542 A6 2.03955 -0.00073 0.00578 -0.00059 0.00522 2.04477 A7 1.83817 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0.00026 -0.01541 0.00033 -0.01513 1.89934 D103 -2.62004 -0.00027 0.02135 -0.00185 0.01945 -2.60058 D104 -0.54380 -0.00001 0.02211 -0.00251 0.01959 -0.52421 D105 1.50418 -0.00006 0.02526 -0.00265 0.02262 1.52680 D106 1.56635 0.00035 0.01918 -0.00113 0.01804 1.58439 D107 -2.64059 0.00061 0.01994 -0.00179 0.01817 -2.62243 D108 -0.59261 0.00055 0.02308 -0.00194 0.02120 -0.57141 D109 -0.55182 -0.00006 0.01950 -0.00140 0.01814 -0.53369 D110 1.52442 0.00021 0.02026 -0.00206 0.01827 1.54269 D111 -2.71079 0.00015 0.02340 -0.00221 0.02130 -2.68949 D112 3.04175 -0.00012 -0.00192 0.00025 -0.00169 3.04007 D113 -1.21374 -0.00029 0.00241 -0.00061 0.00182 -1.21192 D114 0.87170 -0.00011 -0.00052 -0.00020 -0.00072 0.87099 D115 -1.04277 0.00076 -0.00541 0.00120 -0.00420 -1.04696 D116 0.98492 0.00060 -0.00109 0.00035 -0.00069 0.98423 D117 3.07037 0.00077 -0.00401 0.00076 -0.00323 3.06714 D118 1.00942 0.00002 -0.00472 0.00078 -0.00393 1.00549 D119 3.03711 -0.00014 -0.00039 -0.00008 -0.00042 3.03669 D120 -1.16063 0.00003 -0.00331 0.00034 -0.00296 -1.16359 D121 0.46415 0.00100 -0.00371 0.00134 -0.00236 0.46179 D122 -1.57873 0.00073 -0.00257 0.00111 -0.00140 -1.58013 D123 2.64286 0.00068 -0.00485 0.00112 -0.00377 2.63909 D124 2.46674 0.00034 -0.00488 0.00177 -0.00301 2.46373 D125 0.42386 0.00007 -0.00374 0.00155 -0.00205 0.42181 D126 -1.63774 0.00002 -0.00602 0.00155 -0.00442 -1.64216 D127 -1.70870 0.00048 -0.00263 0.00138 -0.00121 -1.70991 D128 2.53160 0.00020 -0.00150 0.00116 -0.00024 2.53136 D129 0.47001 0.00015 -0.00377 0.00117 -0.00262 0.46739 D130 -3.03928 -0.00036 0.00841 -0.00070 0.00772 -3.03155 D131 1.13911 -0.00049 0.01087 -0.00099 0.00987 1.14898 D132 -0.94313 -0.00022 0.00731 -0.00028 0.00702 -0.93612 D133 1.16167 -0.00018 0.00603 -0.00037 0.00565 1.16732 D134 -0.94314 -0.00032 0.00848 -0.00066 0.00780 -0.93533 D135 -3.02537 -0.00004 0.00492 0.00005 0.00495 -3.02043 D136 -0.92313 -0.00009 0.00790 -0.00083 0.00708 -0.91605 D137 -3.02793 -0.00022 0.01036 -0.00112 0.00923 -3.01870 D138 1.17302 0.00005 0.00680 -0.00041 0.00638 1.17939 D139 -1.21533 -0.00062 0.00116 -0.00128 -0.00013 -1.21546 D140 2.78796 0.00005 0.00387 -0.00123 0.00262 2.79057 D141 0.77592 0.00001 0.00155 -0.00097 0.00058 0.77650 D142 0.82910 -0.00048 -0.00126 -0.00054 -0.00182 0.82727 D143 -1.45080 0.00019 0.00144 -0.00050 0.00093 -1.44988 D144 2.82034 0.00015 -0.00088 -0.00024 -0.00112 2.81923 D145 2.92264 -0.00040 0.00196 -0.00097 0.00098 2.92362 D146 0.64274 0.00027 0.00466 -0.00092 0.00373 0.64647 D147 -1.36930 0.00023 0.00235 -0.00066 0.00169 -1.36761 D148 0.19989 0.00049 0.01471 -0.00085 0.01382 0.21371 D149 -3.01555 -0.00024 0.01399 -0.00388 0.01006 -3.00548 D150 2.48710 0.00042 0.01194 -0.00088 0.01111 2.49821 D151 -0.72834 -0.00030 0.01122 -0.00391 0.00736 -0.72098 D152 -1.75069 0.00025 0.01342 -0.00134 0.01207 -1.73862 D153 1.31706 -0.00047 0.01270 -0.00438 0.00832 1.32538 D154 3.14015 -0.00010 -0.00142 0.00024 -0.00118 3.13898 D155 -0.01329 0.00001 0.00016 0.00013 0.00029 -0.01300 D156 -0.00537 -0.00002 -0.00134 0.00109 -0.00025 -0.00562 D157 3.12437 0.00010 0.00024 0.00098 0.00122 3.12559 D158 -0.02401 0.00010 0.00171 -0.00013 0.00158 -0.02243 D159 3.12983 -0.00002 0.00007 -0.00001 0.00006 3.12989 D160 3.12922 0.00008 0.00070 -0.00010 0.00060 3.12982 D161 -0.00013 -0.00004 -0.00094 0.00001 -0.00092 -0.00105 Item Value Threshold Converged? Maximum Force 0.030804 0.002500 NO RMS Force 0.003635 0.001667 NO Maximum Displacement 0.873537 0.010000 NO RMS Displacement 0.228323 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.439089 -0.616122 0.775896 2 15 0 2.249353 -2.504240 -0.501051 3 8 0 1.223353 -1.250097 -0.545372 4 8 0 -0.925870 -0.207784 0.047415 5 8 0 3.589154 -1.920609 0.180186 6 8 0 0.131769 -1.873144 1.691465 7 8 0 2.596948 -2.755179 -2.021800 8 8 0 4.482273 -0.851927 -2.256486 9 8 0 -4.736153 3.164420 -1.914346 10 8 0 -2.853068 3.737854 -0.159916 11 8 0 4.286686 2.283420 -0.315726 12 8 0 6.880836 0.290841 -1.759168 13 8 0 5.344714 0.858262 2.810521 14 8 0 -3.652679 0.334885 -0.798030 15 8 0 5.375402 -0.737988 0.663608 16 8 0 1.190624 0.499998 1.391283 17 8 0 1.683127 -3.644239 0.259247 18 8 0 6.657272 2.407079 1.856183 19 8 0 -5.402986 0.756879 1.619027 20 8 0 -8.709697 -2.367068 1.168848 21 7 0 -5.976311 0.115549 -0.522189 22 7 0 -7.052892 -0.799559 1.336913 23 6 0 -1.782692 0.791274 0.650766 24 6 0 4.054837 -0.574451 0.160364 25 6 0 -4.904339 0.915800 -1.123151 26 6 0 -2.716010 1.338120 -0.406802 27 6 0 4.033764 0.050543 -1.246946 28 6 0 -4.853833 2.409387 -0.723708 29 6 0 -3.551735 2.521756 0.106492 30 6 0 4.843625 1.362506 -1.237305 31 6 0 6.271549 1.101785 -0.746790 32 6 0 6.265365 0.382201 0.610116 33 6 0 6.092099 1.344122 1.806119 34 6 0 -6.089601 0.072718 0.873916 35 6 0 -7.903861 -1.653985 0.597559 36 6 0 -6.745828 -0.712313 -1.320602 37 6 0 -7.679921 -1.557378 -0.837980 38 1 0 0.554926 -2.721299 1.376462 39 1 0 3.356837 -2.175860 -2.312258 40 1 0 5.458512 -0.901018 -2.197017 41 1 0 -4.093775 3.871170 -1.715226 42 1 0 -3.074126 4.373702 0.537296 43 1 0 3.377356 2.496880 -0.578098 44 1 0 7.808509 0.131465 -1.524984 45 1 0 5.046896 -0.040186 2.562423 46 1 0 -7.147147 -0.838834 2.346421 47 1 0 -1.168944 1.604451 1.051981 48 1 0 -2.364249 0.326633 1.453177 49 1 0 3.439366 0.027744 0.838913 50 1 0 -5.075132 0.873813 -2.203630 51 1 0 -2.130789 1.670251 -1.276569 52 1 0 2.994199 0.280907 -1.496255 53 1 0 -5.741769 2.707056 -0.155271 54 1 0 -3.776634 2.409980 1.167805 55 1 0 4.887270 1.760709 -2.260296 56 1 0 6.794725 2.056076 -0.627517 57 1 0 7.255121 -0.070492 0.756284 58 1 0 -6.546524 -0.624038 -2.383465 59 1 0 -8.271008 -2.182946 -1.493712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1895486 0.0362069 0.0339775 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4996.4286810308 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21953208 A.U. after 13 cycles Convg = 0.4449D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006428507 RMS 0.000830112 Step number 40 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.13D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00224 0.00360 0.00376 0.00524 0.00696 Eigenvalues --- 0.00918 0.00989 0.01024 0.01160 0.01190 Eigenvalues --- 0.01249 0.01330 0.01371 0.01413 0.01628 Eigenvalues --- 0.02049 0.02401 0.02590 0.02605 0.02630 Eigenvalues --- 0.02667 0.02743 0.02796 0.02830 0.03070 Eigenvalues --- 0.03281 0.03391 0.03456 0.03547 0.03741 Eigenvalues --- 0.04117 0.04306 0.04432 0.04704 0.04812 Eigenvalues --- 0.04920 0.05025 0.05199 0.05365 0.05415 Eigenvalues --- 0.05449 0.05518 0.05582 0.05738 0.05806 Eigenvalues --- 0.05843 0.05945 0.06069 0.06262 0.06337 Eigenvalues --- 0.06567 0.06741 0.07016 0.07232 0.07523 Eigenvalues --- 0.07605 0.07846 0.08211 0.08627 0.09008 Eigenvalues --- 0.10540 0.10972 0.11600 0.11657 0.12728 Eigenvalues --- 0.13196 0.13936 0.14569 0.15062 0.15323 Eigenvalues --- 0.15645 0.15687 0.15969 0.15998 0.16008 Eigenvalues --- 0.16033 0.16034 0.16110 0.16190 0.16365 Eigenvalues --- 0.16433 0.16553 0.16628 0.16895 0.17359 Eigenvalues --- 0.17949 0.18687 0.18714 0.19562 0.19815 Eigenvalues --- 0.20657 0.21206 0.21788 0.21989 0.22106 Eigenvalues --- 0.22413 0.22736 0.23277 0.23840 0.24547 Eigenvalues --- 0.24725 0.24824 0.25032 0.25404 0.25507 Eigenvalues --- 0.25719 0.26165 0.26669 0.26984 0.27601 Eigenvalues --- 0.27820 0.28107 0.29581 0.30540 0.33638 Eigenvalues --- 0.33776 0.33953 0.34003 0.34282 0.34341 Eigenvalues --- 0.34423 0.34432 0.34449 0.34580 0.34782 Eigenvalues --- 0.36618 0.37404 0.37544 0.38036 0.38731 Eigenvalues --- 0.39020 0.41015 0.41273 0.41608 0.41840 Eigenvalues --- 0.42563 0.45174 0.47772 0.48500 0.49216 Eigenvalues --- 0.51013 0.51132 0.51256 0.51394 0.51566 Eigenvalues --- 0.51752 0.52061 0.53999 0.54896 0.55822 Eigenvalues --- 0.57149 0.58097 0.61036 0.62291 0.63127 Eigenvalues --- 0.67598 0.73949 0.76317 0.79609 0.82774 Eigenvalues --- 0.86493 0.92055 0.93040 0.94255 0.94797 Eigenvalues --- 0.96314 0.97573 1.00420 1.02407 1.07356 Eigenvalues --- 1.140831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.17433 -0.17433 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.08998973 RMS(Int)= 0.00155112 Iteration 2 RMS(Cart)= 0.00453609 RMS(Int)= 0.00002954 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00002938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14101 -0.00584 -0.00028 -0.01104 -0.01132 3.12969 R2 3.02388 -0.00159 0.00010 -0.00479 -0.00468 3.01920 R3 2.99557 0.00298 0.00071 0.00628 0.00699 3.00256 R4 2.79605 0.00045 -0.00038 0.00268 0.00230 2.79834 R5 3.06317 0.00643 0.00097 0.01685 0.01783 3.08100 R6 3.04696 0.00018 -0.00009 -0.00090 -0.00099 3.04597 R7 2.98581 -0.00087 -0.00000 -0.00215 -0.00215 2.98366 R8 2.80181 -0.00093 -0.00023 -0.00148 -0.00171 2.80010 R9 2.73606 0.00008 -0.00006 0.00220 0.00214 2.73820 R10 2.69204 0.00196 -0.00034 0.00128 0.00094 2.69298 R11 1.88751 -0.00218 -0.00052 -0.00509 -0.00561 1.88190 R12 1.88728 -0.00077 -0.00031 0.00428 0.00397 1.89125 R13 2.69562 -0.00035 -0.00016 0.00152 0.00137 2.69698 R14 1.85057 0.00044 0.00010 0.00110 0.00119 1.85176 R15 2.67351 -0.00018 0.00009 -0.00256 -0.00248 2.67103 R16 1.84362 0.00074 0.00011 0.00178 0.00190 1.84551 R17 2.69775 0.00063 0.00013 0.00145 0.00158 2.69933 R18 1.83145 0.00009 0.00005 0.00082 0.00087 1.83231 R19 2.67753 -0.00013 0.00002 -0.00072 -0.00070 2.67683 R20 1.83341 0.00017 0.00001 0.00042 0.00044 1.83385 R21 2.70816 0.00071 0.00022 0.00043 0.00065 2.70881 R22 1.83296 0.00003 0.00002 0.00005 0.00007 1.83303 R23 2.53778 -0.00070 0.00007 0.00141 0.00148 2.53926 R24 1.84909 -0.00101 -0.00011 -0.00010 -0.00022 1.84888 R25 2.67903 -0.00044 -0.00042 -0.00157 -0.00201 2.67702 R26 2.69701 0.00001 0.00035 -0.00066 -0.00034 2.69667 R27 2.68839 0.00112 0.00022 0.00292 0.00315 2.69154 R28 2.70549 -0.00048 -0.00006 -0.00082 -0.00087 2.70462 R29 2.27695 0.00021 -0.00004 0.00020 0.00016 2.27711 R30 2.31034 0.00048 0.00012 0.00032 0.00044 2.31079 R31 2.30223 0.00019 0.00003 -0.00005 -0.00001 2.30222 R32 2.77132 0.00004 0.00050 0.00175 0.00224 2.77356 R33 2.64817 -0.00044 -0.00030 0.00079 0.00049 2.64866 R34 2.61505 -0.00035 -0.00009 -0.00114 -0.00123 2.61382 R35 2.60697 -0.00048 -0.00010 -0.00076 -0.00086 2.60612 R36 2.67304 -0.00011 -0.00003 0.00115 0.00112 2.67416 R37 1.91743 -0.00033 -0.00006 0.00018 0.00012 1.91755 R38 2.85878 -0.00001 0.00010 -0.00018 -0.00008 2.85870 R39 2.06916 -0.00015 0.00001 -0.00086 -0.00085 2.06831 R40 2.06833 0.00004 -0.00002 -0.00047 -0.00049 2.06785 R41 2.91017 -0.00016 -0.00016 -0.00096 -0.00112 2.90905 R42 2.07171 -0.00077 -0.00008 -0.00069 -0.00076 2.07094 R43 2.92322 -0.00020 -0.00009 0.00236 0.00229 2.92551 R44 2.06868 -0.00003 -0.00005 -0.00038 -0.00044 2.06825 R45 2.90484 0.00003 0.00009 0.00110 0.00118 2.90602 R46 2.07809 -0.00014 -0.00010 0.00020 0.00010 2.07819 R47 2.91362 -0.00039 0.00020 -0.00055 -0.00036 2.91326 R48 2.06657 0.00049 0.00010 0.00089 0.00100 2.06756 R49 2.92591 0.00008 0.00010 0.00412 0.00426 2.93017 R50 2.07023 0.00067 0.00013 0.00045 0.00057 2.07080 R51 2.06098 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D122 -1.58013 0.00044 -0.00024 -0.01242 -0.01267 -1.59280 D123 2.63909 0.00046 -0.00066 -0.01710 -0.01774 2.62134 D124 2.46373 0.00030 -0.00053 -0.00813 -0.00868 2.45504 D125 0.42181 0.00005 -0.00036 -0.00433 -0.00473 0.41708 D126 -1.64216 0.00007 -0.00077 -0.00902 -0.00980 -1.65196 D127 -1.70991 0.00035 -0.00021 -0.01293 -0.01315 -1.72306 D128 2.53136 0.00010 -0.00004 -0.00913 -0.00920 2.52216 D129 0.46739 0.00013 -0.00046 -0.01381 -0.01427 0.45312 D130 -3.03155 -0.00021 0.00135 -0.00403 -0.00269 -3.03425 D131 1.14898 -0.00029 0.00172 -0.00411 -0.00238 1.14660 D132 -0.93612 -0.00011 0.00122 -0.00246 -0.00124 -0.93736 D133 1.16732 -0.00026 0.00098 -0.00500 -0.00402 1.16330 D134 -0.93533 -0.00034 0.00136 -0.00508 -0.00371 -0.93905 D135 -3.02043 -0.00016 0.00086 -0.00344 -0.00257 -3.02300 D136 -0.91605 -0.00009 0.00123 -0.00476 -0.00352 -0.91957 D137 -3.01870 -0.00018 0.00161 -0.00483 -0.00322 -3.02191 D138 1.17939 0.00000 0.00111 -0.00319 -0.00207 1.17732 D139 -1.21546 -0.00016 -0.00002 -0.00843 -0.00845 -1.22391 D140 2.79057 0.00005 0.00046 -0.00838 -0.00792 2.78265 D141 0.77650 0.00008 0.00010 -0.00640 -0.00630 0.77020 D142 0.82727 -0.00022 -0.00032 -0.00565 -0.00597 0.82130 D143 -1.44988 -0.00000 0.00016 -0.00560 -0.00544 -1.45532 D144 2.81923 0.00003 -0.00019 -0.00362 -0.00382 2.81541 D145 2.92362 -0.00012 0.00017 -0.00567 -0.00550 2.91812 D146 0.64647 0.00009 0.00065 -0.00562 -0.00497 0.64150 D147 -1.36761 0.00012 0.00029 -0.00363 -0.00334 -1.37095 D148 0.21371 0.00041 0.00241 -0.00302 -0.00060 0.21311 D149 -3.00548 -0.00002 0.00175 -0.01851 -0.01674 -3.02222 D150 2.49821 0.00024 0.00194 -0.00437 -0.00244 2.49576 D151 -0.72098 -0.00019 0.00128 -0.01986 -0.01858 -0.73957 D152 -1.73862 0.00015 0.00210 -0.00813 -0.00603 -1.74465 D153 1.32538 -0.00028 0.00145 -0.02362 -0.02217 1.30321 D154 3.13898 -0.00005 -0.00021 0.00858 0.00837 -3.13584 D155 -0.01300 0.00001 0.00005 0.00865 0.00870 -0.00430 D156 -0.00562 0.00000 -0.00004 0.01130 0.01125 0.00564 D157 3.12559 0.00006 0.00021 0.01137 0.01158 3.13718 D158 -0.02243 0.00006 0.00028 -0.00074 -0.00046 -0.02289 D159 3.12989 -0.00000 0.00001 -0.00081 -0.00080 3.12909 D160 3.12982 0.00003 0.00010 -0.00145 -0.00134 3.12848 D161 -0.00105 -0.00003 -0.00016 -0.00152 -0.00168 -0.00273 Item Value Threshold Converged? Maximum Force 0.006429 0.002500 NO RMS Force 0.000830 0.001667 YES Maximum Displacement 0.399463 0.010000 NO RMS Displacement 0.087807 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.407207 -0.767360 0.726028 2 15 0 2.305408 -2.530018 -0.531225 3 8 0 1.251788 -1.287715 -0.600160 4 8 0 -0.928969 -0.298553 -0.013884 5 8 0 3.608329 -1.909504 0.186723 6 8 0 0.057016 -2.101017 1.515511 7 8 0 2.700288 -2.776162 -2.039985 8 8 0 4.455092 -0.758601 -2.260865 9 8 0 -4.681219 3.238355 -1.844544 10 8 0 -2.744324 3.687167 -0.112626 11 8 0 4.187790 2.306820 -0.217095 12 8 0 6.818078 0.449807 -1.776981 13 8 0 5.363421 0.837916 2.838040 14 8 0 -3.659343 0.339921 -0.854100 15 8 0 5.389613 -0.697320 0.642858 16 8 0 1.126851 0.285085 1.479222 17 8 0 1.740861 -3.679998 0.213369 18 8 0 6.628646 2.438197 1.904460 19 8 0 -5.333743 0.742633 1.626847 20 8 0 -8.716682 -2.299554 1.184009 21 7 0 -5.977889 0.172628 -0.514695 22 7 0 -7.021201 -0.772918 1.348534 23 6 0 -1.793119 0.671716 0.627519 24 6 0 4.053175 -0.555739 0.171137 25 6 0 -4.902206 0.963965 -1.123677 26 6 0 -2.692236 1.294204 -0.417728 27 6 0 3.987497 0.099167 -1.220462 28 6 0 -4.802114 2.444220 -0.681545 29 6 0 -3.484575 2.490812 0.134676 30 6 0 4.753152 1.436654 -1.181307 31 6 0 6.201090 1.208897 -0.729191 32 6 0 6.247285 0.447823 0.604794 33 6 0 6.075923 1.369994 1.830663 34 6 0 -6.051101 0.089435 0.882527 35 6 0 -7.916406 -1.582533 0.609856 36 6 0 -6.801904 -0.599326 -1.313608 37 6 0 -7.743538 -1.435022 -0.828361 38 1 0 0.529179 -2.906167 1.168332 39 1 0 3.426465 -2.149640 -2.325897 40 1 0 5.434379 -0.757232 -2.225931 41 1 0 -3.949292 3.857858 -1.659472 42 1 0 -2.981522 4.340028 0.563888 43 1 0 3.250078 2.453340 -0.419487 44 1 0 7.753724 0.311127 -1.561977 45 1 0 5.093359 -0.065054 2.575463 46 1 0 -7.082588 -0.846022 2.358757 47 1 0 -1.180284 1.449517 1.093771 48 1 0 -2.398995 0.163363 1.383753 49 1 0 3.445422 0.025865 0.873534 50 1 0 -5.103142 0.957239 -2.199521 51 1 0 -2.086350 1.636017 -1.269475 52 1 0 2.936457 0.298939 -1.449542 53 1 0 -5.672476 2.748058 -0.089112 54 1 0 -3.696562 2.364066 1.197366 55 1 0 4.761202 1.870401 -2.190647 56 1 0 6.696066 2.175289 -0.589561 57 1 0 7.253722 0.021536 0.712330 58 1 0 -6.639457 -0.475624 -2.379247 59 1 0 -8.378462 -2.015633 -1.484411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1882151 0.0364151 0.0340973 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5000.6061618493 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21973706 A.U. after 13 cycles Convg = 0.2856D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018149466 RMS 0.001307918 Step number 41 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.81D-01 RLast= 3.86D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00225 0.00246 0.00380 0.00404 0.00547 Eigenvalues --- 0.00737 0.00990 0.01027 0.01113 0.01174 Eigenvalues --- 0.01225 0.01329 0.01395 0.01403 0.01502 Eigenvalues --- 0.02046 0.02452 0.02532 0.02606 0.02641 Eigenvalues --- 0.02667 0.02744 0.02796 0.02835 0.03087 Eigenvalues --- 0.03287 0.03381 0.03437 0.03524 0.03731 Eigenvalues --- 0.04039 0.04368 0.04464 0.04652 0.04832 Eigenvalues --- 0.04924 0.05040 0.05212 0.05372 0.05445 Eigenvalues --- 0.05484 0.05517 0.05615 0.05742 0.05816 Eigenvalues --- 0.05883 0.06044 0.06062 0.06263 0.06404 Eigenvalues --- 0.06567 0.06740 0.07010 0.07223 0.07520 Eigenvalues --- 0.07609 0.07842 0.08193 0.08632 0.09120 Eigenvalues --- 0.10643 0.10977 0.11616 0.11650 0.12805 Eigenvalues --- 0.13412 0.13936 0.14735 0.15094 0.15570 Eigenvalues --- 0.15671 0.15739 0.15957 0.15998 0.16008 Eigenvalues --- 0.16035 0.16050 0.16120 0.16189 0.16411 Eigenvalues --- 0.16480 0.16534 0.16658 0.16910 0.17288 Eigenvalues --- 0.18010 0.18550 0.18761 0.19444 0.19793 Eigenvalues --- 0.20670 0.21383 0.21521 0.21953 0.22078 Eigenvalues --- 0.22414 0.23011 0.23416 0.23867 0.24558 Eigenvalues --- 0.24807 0.24866 0.25046 0.25423 0.25608 Eigenvalues --- 0.25913 0.26162 0.26663 0.26982 0.27598 Eigenvalues --- 0.27851 0.28092 0.29555 0.30500 0.33608 Eigenvalues --- 0.33639 0.33950 0.33985 0.34288 0.34328 Eigenvalues --- 0.34423 0.34435 0.34447 0.34500 0.34730 Eigenvalues --- 0.36113 0.37295 0.37412 0.37712 0.38323 Eigenvalues --- 0.38807 0.39262 0.41223 0.41344 0.41729 Eigenvalues --- 0.41903 0.42678 0.45647 0.48496 0.48695 Eigenvalues --- 0.49858 0.51140 0.51233 0.51312 0.51475 Eigenvalues --- 0.51805 0.51934 0.53309 0.54864 0.55371 Eigenvalues --- 0.57464 0.61029 0.61769 0.62597 0.65516 Eigenvalues --- 0.68273 0.73590 0.75067 0.78996 0.83043 Eigenvalues --- 0.84678 0.91924 0.92980 0.94265 0.94803 Eigenvalues --- 0.96309 0.97553 1.00462 1.02485 1.11998 Eigenvalues --- 1.251201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.391 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.53911 0.22799 0.04248 0.21558 -0.29207 DIIS coeff's: 0.10981 0.15711 Cosine: 0.694 > 0.560 Length: 1.466 GDIIS step was calculated using 7 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.13074075 RMS(Int)= 0.00147949 Iteration 2 RMS(Cart)= 0.00583368 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00003098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12969 0.00364 0.00627 -0.00517 0.00111 3.13079 R2 3.01920 0.00021 0.00350 -0.00198 0.00152 3.02071 R3 3.00256 -0.00104 -0.00167 0.00302 0.00135 3.00391 R4 2.79834 -0.00015 -0.00267 0.00132 -0.00135 2.79700 R5 3.08100 0.00610 -0.00693 0.00875 0.00181 3.08281 R6 3.04597 -0.00072 0.00029 -0.00050 -0.00021 3.04576 R7 2.98366 -0.00142 0.00119 -0.00004 0.00115 2.98481 R8 2.80010 0.00008 0.00027 -0.00107 -0.00080 2.79931 R9 2.73820 -0.00010 -0.00150 0.00109 -0.00041 2.73778 R10 2.69298 0.00061 -0.00009 0.00164 0.00155 2.69453 R11 1.88190 0.00184 0.00229 -0.00198 0.00031 1.88222 R12 1.89125 -0.00178 -0.00540 0.00008 -0.00532 1.88592 R13 2.69698 -0.00043 -0.00252 0.00035 -0.00217 2.69481 R14 1.85176 0.00039 -0.00027 0.00085 0.00058 1.85234 R15 2.67103 0.00065 0.00174 -0.00018 0.00156 2.67259 R16 1.84551 0.00041 -0.00109 0.00080 -0.00029 1.84522 R17 2.69933 -0.00003 -0.00117 0.00078 -0.00039 2.69894 R18 1.83231 -0.00004 -0.00024 0.00004 -0.00020 1.83211 R19 2.67683 0.00017 0.00055 -0.00028 0.00027 2.67711 R20 1.83385 0.00018 -0.00011 0.00038 0.00027 1.83411 R21 2.70881 0.00044 0.00167 0.00017 0.00184 2.71065 R22 1.83303 -0.00004 0.00006 -0.00009 -0.00003 1.83299 R23 2.53926 -0.00118 -0.00110 -0.00013 -0.00123 2.53803 R24 1.84888 -0.00075 -0.00102 -0.00038 -0.00140 1.84748 R25 2.67702 -0.00015 -0.00083 0.00010 -0.00070 2.67633 R26 2.69667 0.00056 0.00174 0.00043 0.00221 2.69887 R27 2.69154 -0.00030 -0.00187 0.00102 -0.00083 2.69071 R28 2.70462 -0.00046 0.00011 -0.00118 -0.00107 2.70355 R29 2.27711 0.00019 0.00002 0.00015 0.00017 2.27727 R30 2.31079 0.00039 0.00047 0.00011 0.00057 2.31136 R31 2.30222 0.00010 0.00023 -0.00003 0.00019 2.30241 R32 2.77356 0.00039 0.00044 0.00060 0.00105 2.77461 R33 2.64866 -0.00081 -0.00245 0.00025 -0.00221 2.64645 R34 2.61382 -0.00007 0.00041 -0.00036 0.00005 2.61388 R35 2.60612 -0.00036 -0.00031 -0.00046 -0.00078 2.60534 R36 2.67416 -0.00039 -0.00100 0.00034 -0.00066 2.67350 R37 1.91755 -0.00036 -0.00070 -0.00009 -0.00079 1.91676 R38 2.85870 0.00033 0.00074 -0.00042 0.00032 2.85902 R39 2.06831 0.00012 0.00071 -0.00036 0.00035 2.06866 R40 2.06785 -0.00008 0.00014 -0.00007 0.00007 2.06791 R41 2.90905 0.00012 -0.00104 -0.00165 -0.00267 2.90638 R42 2.07094 -0.00051 0.00039 -0.00160 -0.00120 2.06974 R43 2.92551 -0.00025 -0.00226 0.00078 -0.00151 2.92400 R44 2.06825 0.00001 0.00012 -0.00005 0.00007 2.06831 R45 2.90602 -0.00027 -0.00065 -0.00031 -0.00095 2.90507 R46 2.07819 -0.00023 -0.00067 -0.00017 -0.00084 2.07734 R47 2.91326 -0.00012 0.00053 -0.00054 -0.00001 2.91326 R48 2.06756 -0.00016 -0.00026 0.00076 0.00050 2.06807 R49 2.93017 -0.00025 -0.00425 0.00255 -0.00175 2.92842 R50 2.07080 0.00032 0.00046 0.00069 0.00115 2.07195 R51 2.06172 -0.00028 -0.00051 -0.00030 -0.00081 2.06091 R52 2.89863 -0.00066 -0.00095 0.00020 -0.00077 2.89786 R53 2.07609 0.00002 -0.00022 0.00016 -0.00006 2.07603 R54 2.90359 -0.00009 -0.00062 0.00099 0.00035 2.90395 R55 2.06872 -0.00012 -0.00020 -0.00023 -0.00044 2.06828 R56 2.91687 -0.00012 0.00083 -0.00078 0.00004 2.91691 R57 2.07543 -0.00011 -0.00008 -0.00002 -0.00010 2.07534 R58 2.75156 -0.00068 -0.00123 -0.00041 -0.00164 2.74992 R59 2.54975 -0.00002 -0.00007 0.00021 0.00015 2.54990 R60 2.05040 -0.00033 -0.00081 -0.00010 -0.00090 2.04949 R61 2.04461 -0.00026 -0.00056 -0.00009 -0.00064 2.04396 A1 1.71918 -0.00347 -0.00582 0.00038 -0.00542 1.71376 A2 1.81992 0.00664 0.00393 0.00043 0.00443 1.82435 A3 1.96358 -0.00129 -0.00174 0.00343 0.00176 1.96535 A4 1.86720 -0.00079 -0.00375 0.00103 -0.00274 1.86446 A5 2.01910 -0.00042 -0.00166 -0.00041 -0.00208 2.01703 A6 2.03861 -0.00044 0.00724 -0.00404 0.00321 2.04182 A7 1.82128 0.00348 0.00420 0.00931 0.01348 1.83476 A8 1.81317 -0.00216 0.00275 -0.00592 -0.00318 1.80999 A9 1.94592 0.00187 0.00345 -0.00406 -0.00066 1.94526 A10 1.85822 -0.00022 -0.00325 -0.00146 -0.00468 1.85354 A11 1.96375 -0.00093 -0.00152 0.00159 0.00009 1.96385 A12 2.04259 -0.00159 -0.00463 0.00112 -0.00347 2.03912 A13 2.13543 0.01815 0.03596 -0.00077 0.03519 2.17062 A14 2.08317 0.00126 -0.00055 0.00226 0.00171 2.08488 A15 2.23086 0.00372 0.00025 0.00707 0.00732 2.23817 A16 1.98330 0.00130 -0.00164 0.00143 -0.00021 1.98309 A17 1.93571 -0.00017 0.00483 -0.00225 0.00258 1.93829 A18 1.87612 0.00014 -0.00017 0.00240 0.00223 1.87834 A19 1.83856 0.00012 -0.00002 0.00011 0.00010 1.83866 A20 1.89268 -0.00035 -0.00191 0.00102 -0.00090 1.89179 A21 1.91394 -0.00004 -0.00182 0.00078 -0.00104 1.91290 A22 1.90590 -0.00021 0.00015 -0.00138 -0.00123 1.90467 A23 1.88664 0.00010 0.00133 -0.00147 -0.00014 1.88650 A24 1.93713 0.00041 0.00079 0.00057 0.00170 1.93883 A25 2.06456 -0.00014 -0.00319 -0.00118 -0.00431 2.06026 A26 2.07591 0.00045 0.00145 0.00105 0.00251 2.07842 A27 2.09194 -0.00027 -0.00138 -0.00023 -0.00159 2.09035 A28 2.10777 -0.00018 -0.00026 -0.00046 -0.00070 2.10707 A29 2.24767 -0.00007 -0.00061 0.00005 -0.00052 2.24715 A30 2.00867 0.00003 0.00004 0.00026 0.00033 2.00900 A31 2.02661 0.00005 0.00062 -0.00034 0.00031 2.02692 A32 1.90091 -0.00089 -0.00128 -0.00163 -0.00291 1.89800 A33 1.90763 0.00025 0.00193 -0.00141 0.00052 1.90815 A34 1.90185 0.00042 0.00071 0.00142 0.00213 1.90399 A35 1.91210 0.00060 0.00050 0.00158 0.00208 1.91418 A36 1.91728 -0.00021 -0.00118 -0.00042 -0.00160 1.91568 A37 1.92384 -0.00017 -0.00066 0.00042 -0.00024 1.92360 A38 1.76690 -0.00051 -0.00407 0.00552 0.00142 1.76832 A39 1.98309 0.00094 -0.00134 0.00069 -0.00067 1.98242 A40 1.90079 -0.00070 0.00202 -0.00391 -0.00187 1.89892 A41 1.96245 -0.00014 -0.00178 0.00080 -0.00091 1.96154 A42 1.93997 0.00016 0.00068 -0.00120 -0.00053 1.93943 A43 1.90705 0.00019 0.00399 -0.00167 0.00234 1.90939 A44 1.90343 0.00035 0.00274 0.00089 0.00358 1.90701 A45 1.88613 -0.00053 -0.00259 -0.00062 -0.00309 1.88304 A46 1.92349 0.00014 0.00182 -0.00179 -0.00000 1.92348 A47 2.03132 0.00024 0.00108 0.00161 0.00263 2.03395 A48 1.84418 -0.00028 -0.00179 -0.00076 -0.00252 1.84166 A49 1.87390 0.00010 -0.00115 0.00047 -0.00068 1.87321 A50 1.91656 0.00029 0.00122 -0.00150 -0.00032 1.91624 A51 1.85565 -0.00030 -0.00146 -0.00037 -0.00168 1.85397 A52 1.92239 -0.00016 -0.00255 0.00103 -0.00156 1.92083 A53 1.95868 0.00026 0.00177 0.00019 0.00186 1.96054 A54 1.91303 -0.00026 -0.00133 0.00065 -0.00065 1.91238 A55 1.89677 0.00017 0.00228 0.00002 0.00229 1.89906 A56 1.97070 0.00011 -0.00299 0.00116 -0.00183 1.96886 A57 1.95760 -0.00009 -0.00023 0.00233 0.00209 1.95968 A58 1.84611 0.00011 0.00093 0.00137 0.00231 1.84842 A59 1.90175 0.00002 0.00213 -0.00446 -0.00230 1.89945 A60 1.88382 -0.00003 0.00005 -0.00041 -0.00037 1.88345 A61 1.90076 -0.00012 0.00014 0.00010 0.00023 1.90099 A62 1.88363 -0.00042 -0.00699 -0.00113 -0.00812 1.87551 A63 1.92151 -0.00017 -0.00369 0.00244 -0.00127 1.92024 A64 1.93584 0.00027 0.00322 0.00041 0.00363 1.93947 A65 1.80699 0.00052 0.00319 -0.00162 0.00164 1.80864 A66 1.94783 -0.00010 0.00321 0.00007 0.00326 1.95109 A67 1.96272 -0.00011 0.00055 -0.00030 0.00025 1.96297 A68 1.89917 -0.00012 0.00305 0.00083 0.00382 1.90300 A69 1.95452 0.00007 -0.00227 0.00246 0.00018 1.95470 A70 1.94618 0.00003 0.00193 -0.00129 0.00067 1.94684 A71 1.79808 -0.00004 -0.00053 -0.00170 -0.00212 1.79596 A72 1.93864 0.00008 -0.00094 -0.00126 -0.00220 1.93645 A73 1.92212 -0.00002 -0.00143 0.00093 -0.00055 1.92157 A74 1.93052 -0.00004 -0.00053 0.00040 -0.00013 1.93039 A75 1.84142 0.00023 0.00362 -0.00197 0.00166 1.84308 A76 1.96683 -0.00014 -0.00051 -0.00048 -0.00100 1.96584 A77 1.92569 -0.00017 -0.00179 0.00084 -0.00095 1.92474 A78 1.89952 0.00020 0.00018 0.00054 0.00072 1.90024 A79 1.89917 -0.00009 -0.00099 0.00066 -0.00034 1.89883 A80 1.84365 -0.00047 -0.00357 0.00014 -0.00343 1.84022 A81 1.93839 0.00031 -0.00098 0.00195 0.00096 1.93935 A82 1.94561 -0.00001 0.00044 -0.00165 -0.00121 1.94440 A83 1.93674 0.00006 0.00228 0.00012 0.00241 1.93914 A84 1.91063 0.00006 0.00115 0.00023 0.00140 1.91203 A85 1.88907 0.00003 0.00067 -0.00078 -0.00010 1.88898 A86 1.98383 0.00028 0.00081 0.00262 0.00343 1.98726 A87 1.97183 -0.00036 -0.00138 -0.00316 -0.00454 1.96729 A88 1.80903 -0.00009 -0.00117 0.00183 0.00065 1.80968 A89 1.97169 0.00004 0.00091 -0.00267 -0.00176 1.96994 A90 1.88054 0.00007 0.00090 0.00022 0.00110 1.88164 A91 1.82954 0.00005 -0.00020 0.00174 0.00154 1.83108 A92 2.15117 0.00006 -0.00022 0.00013 -0.00007 2.15110 A93 2.00171 -0.00034 -0.00126 -0.00038 -0.00162 2.00009 A94 2.12625 0.00032 0.00229 -0.00005 0.00226 2.12851 A95 2.14652 0.00005 0.00017 0.00043 0.00060 2.14712 A96 2.14242 -0.00029 -0.00075 -0.00084 -0.00159 2.14084 A97 1.99403 0.00025 0.00070 0.00031 0.00101 1.99504 A98 2.10165 -0.00004 -0.00002 -0.00010 -0.00012 2.10153 A99 2.21820 -0.00001 -0.00032 0.00032 -0.00000 2.21820 A100 1.96333 0.00006 0.00033 -0.00022 0.00012 1.96346 A101 2.15761 -0.00001 -0.00047 0.00035 -0.00011 2.15750 A102 1.99814 0.00004 0.00060 -0.00024 0.00036 1.99849 A103 2.12741 -0.00004 -0.00013 -0.00010 -0.00024 2.12716 A104 2.09536 -0.00005 -0.00005 0.00006 0.00003 2.09539 A105 2.06563 0.00008 0.00061 -0.00003 0.00057 2.06620 A106 2.12215 -0.00003 -0.00055 -0.00003 -0.00058 2.12157 D1 -2.57404 -0.00071 0.05847 -0.00745 0.05100 -2.52304 D2 -0.65339 -0.00101 0.05354 -0.00613 0.04742 -0.60596 D3 1.57228 0.00238 0.06450 -0.00870 0.05582 1.62810 D4 -2.74924 0.00329 -0.03689 0.01407 -0.02285 -2.77209 D5 1.65183 -0.00237 -0.03817 0.01321 -0.02493 1.62690 D6 -0.65328 -0.00067 -0.04337 0.01824 -0.02514 -0.67842 D7 0.17794 0.00189 0.04566 -0.01656 0.02906 0.20700 D8 1.98822 0.00031 0.03950 -0.01563 0.02384 2.01206 D9 -2.00062 -0.00141 0.03968 -0.01869 0.02106 -1.97956 D10 -1.32639 0.00068 -0.10844 0.03540 -0.07306 -1.39944 D11 3.01271 0.00044 -0.10743 0.03580 -0.07166 2.94105 D12 0.79777 0.00273 -0.10578 0.04089 -0.06485 0.73292 D13 -0.49191 0.00118 -0.01238 -0.00400 -0.01636 -0.50827 D14 1.41941 0.00011 -0.00888 -0.00735 -0.01624 1.40317 D15 -2.60424 -0.00280 -0.01841 -0.00588 -0.02430 -2.62854 D16 1.45383 0.00104 0.03283 0.00397 0.03677 1.49060 D17 -0.46319 -0.00186 0.02833 -0.00340 0.02488 -0.43831 D18 -2.67637 0.00078 0.03637 -0.00514 0.03131 -2.64506 D19 2.80733 0.00045 0.00837 0.00589 0.01426 2.82159 D20 0.71885 0.00011 0.00739 0.00578 0.01317 0.73202 D21 -1.38450 -0.00009 0.00659 0.00526 0.01185 -1.37265 D22 -2.87896 0.00007 -0.01212 0.02149 0.00935 -2.86962 D23 -0.77106 0.00004 -0.01744 0.02625 0.00882 -0.76223 D24 1.35890 0.00041 -0.01172 0.02172 0.01001 1.36891 D25 -1.35128 0.00007 0.00301 -0.00926 -0.00626 -1.35754 D26 0.80558 0.00011 0.00337 -0.01249 -0.00911 0.79647 D27 2.87545 -0.00002 0.00399 -0.01025 -0.00626 2.86919 D28 -2.32415 -0.00030 -0.04959 0.00403 -0.04557 -2.36972 D29 -0.36333 0.00000 -0.05129 0.00275 -0.04853 -0.41185 D30 1.82035 -0.00007 -0.05095 0.00443 -0.04652 1.77383 D31 -2.66667 0.00003 0.03379 -0.00600 0.02783 -2.63884 D32 1.64043 0.00011 0.03388 -0.00577 0.02806 1.66849 D33 -0.52234 0.00006 0.03600 -0.00786 0.02814 -0.49420 D34 -1.00483 0.00017 -0.04619 0.04779 0.00160 -1.00323 D35 -3.08727 0.00026 -0.04591 0.04774 0.00182 -3.08544 D36 1.12587 0.00030 -0.04670 0.04844 0.00174 1.12760 D37 3.09558 -0.00007 -0.00435 -0.00119 -0.00553 3.09005 D38 -1.08634 -0.00011 -0.00430 0.00011 -0.00420 -1.09054 D39 1.02179 0.00014 -0.00382 -0.00068 -0.00450 1.01730 D40 -3.04104 -0.00063 -0.02029 0.00520 -0.01510 -3.05613 D41 0.00531 -0.00005 -0.00989 0.00176 -0.00813 -0.00282 D42 -2.33936 -0.00012 -0.00255 0.00687 0.00431 -2.33505 D43 -0.11593 0.00005 -0.00112 0.00905 0.00790 -0.10804 D44 1.92682 -0.00006 -0.00299 0.00827 0.00529 1.93211 D45 2.51750 0.00020 0.00216 -0.00267 -0.00047 2.51703 D46 0.39472 -0.00010 0.00023 -0.00182 -0.00152 0.39320 D47 -1.65727 -0.00005 -0.00031 -0.00218 -0.00247 -1.65974 D48 3.00046 0.00073 0.00162 0.00679 0.00842 3.00887 D49 0.87806 -0.00002 0.00655 0.00223 0.00879 0.88685 D50 -1.26623 -0.00027 0.00208 0.00471 0.00680 -1.25943 D51 -0.81147 0.00021 -0.00399 0.00723 0.00323 -0.80824 D52 1.46509 0.00018 -0.00324 0.00288 -0.00036 1.46473 D53 -2.84780 0.00004 -0.00474 0.00456 -0.00019 -2.84799 D54 1.16301 -0.00015 0.00239 0.00532 0.00775 1.17076 D55 -0.97546 0.00010 0.00283 0.00427 0.00706 -0.96841 D56 -3.05280 0.00004 0.00493 0.00326 0.00818 -3.04462 D57 -1.84778 -0.00015 0.00364 0.00225 0.00594 -1.84184 D58 2.29693 0.00010 0.00408 0.00120 0.00524 2.30218 D59 0.21960 0.00004 0.00618 0.00019 0.00637 0.22596 D60 0.11903 -0.00032 -0.01442 0.00501 -0.00941 0.10962 D61 -3.04449 -0.00002 -0.00719 -0.00066 -0.00784 -3.05233 D62 3.12860 -0.00032 -0.01577 0.00812 -0.00764 3.12095 D63 -0.03492 -0.00003 -0.00853 0.00245 -0.00608 -0.04100 D64 3.04738 0.00007 0.00639 -0.00032 0.00608 3.05346 D65 -0.10333 0.00011 0.00678 0.00034 0.00713 -0.09620 D66 0.03902 0.00003 0.00755 -0.00356 0.00399 0.04301 D67 -3.11169 0.00006 0.00794 -0.00290 0.00504 -3.10665 D68 3.13969 0.00027 0.00814 -0.00434 0.00380 -3.13969 D69 0.01997 -0.00003 0.00091 0.00130 0.00221 0.02218 D70 -0.02635 0.00036 0.01625 -0.00539 0.01086 -0.01549 D71 3.13711 0.00006 0.00902 0.00025 0.00927 -3.13681 D72 3.13601 0.00003 0.00571 -0.00348 0.00223 3.13824 D73 -0.00548 0.00009 0.00734 -0.00371 0.00363 -0.00185 D74 0.01908 -0.00006 -0.00246 -0.00242 -0.00488 0.01419 D75 -3.12241 -0.00001 -0.00084 -0.00265 -0.00348 -3.12589 D76 1.24028 -0.00030 -0.02716 0.00699 -0.02023 1.22006 D77 -2.98299 -0.00031 -0.02707 0.00565 -0.02137 -3.00436 D78 -0.87377 -0.00011 -0.02394 0.00625 -0.01768 -0.89145 D79 -2.95719 -0.00018 -0.02530 0.00523 -0.02012 -2.97731 D80 -0.89728 -0.00020 -0.02521 0.00390 -0.02127 -0.91854 D81 1.21194 0.00001 -0.02208 0.00450 -0.01758 1.19436 D82 -0.84148 -0.00014 -0.02655 0.00649 -0.02011 -0.86159 D83 1.21844 -0.00016 -0.02646 0.00515 -0.02126 1.19718 D84 -2.95553 0.00005 -0.02333 0.00575 -0.01757 -2.97310 D85 -0.75134 -0.00023 0.00122 -0.01570 -0.01448 -0.76582 D86 -2.93874 -0.00020 0.00206 -0.01618 -0.01413 -2.95287 D87 1.28288 -0.00005 0.00069 -0.01361 -0.01293 1.26995 D88 1.24270 -0.00035 -0.00601 -0.00771 -0.01372 1.22898 D89 -0.94470 -0.00033 -0.00518 -0.00818 -0.01337 -0.95807 D90 -3.00627 -0.00017 -0.00654 -0.00562 -0.01217 -3.01844 D91 -2.87782 -0.00011 -0.00343 -0.00992 -0.01333 -2.89114 D92 1.21797 -0.00009 -0.00259 -0.01039 -0.01298 1.20499 D93 -0.84360 0.00007 -0.00396 -0.00783 -0.01178 -0.85538 D94 1.83200 -0.00014 -0.00473 -0.01049 -0.01520 1.81680 D95 -0.20473 -0.00002 0.00095 -0.01199 -0.01106 -0.21579 D96 -2.31988 -0.00015 -0.00341 -0.01069 -0.01407 -2.33395 D97 -2.30370 0.00006 -0.00242 -0.00867 -0.01108 -2.31478 D98 1.94276 0.00018 0.00325 -0.01017 -0.00694 1.93582 D99 -0.17239 0.00005 -0.00110 -0.00887 -0.00996 -0.18234 D100 -0.24255 -0.00008 -0.00487 -0.00829 -0.01317 -0.25572 D101 -2.27928 0.00005 0.00080 -0.00980 -0.00903 -2.28831 D102 1.88876 -0.00008 -0.00355 -0.00849 -0.01205 1.87671 D103 -2.57757 0.00023 0.00240 -0.00794 -0.00555 -2.58313 D104 -0.50070 0.00023 0.00089 -0.00561 -0.00471 -0.50542 D105 1.55676 0.00023 -0.00150 -0.00607 -0.00755 1.54921 D106 1.60992 -0.00008 0.00082 -0.00597 -0.00515 1.60477 D107 -2.59640 -0.00008 -0.00068 -0.00364 -0.00431 -2.60071 D108 -0.53894 -0.00008 -0.00307 -0.00409 -0.00715 -0.54608 D109 -0.50865 -0.00004 -0.00021 -0.00692 -0.00712 -0.51577 D110 1.56822 -0.00004 -0.00172 -0.00459 -0.00628 1.56194 D111 -2.65750 -0.00004 -0.00411 -0.00504 -0.00912 -2.66662 D112 3.05243 -0.00001 -0.00320 0.00770 0.00450 3.05693 D113 -1.19993 0.00014 -0.00016 0.00603 0.00588 -1.19405 D114 0.88272 0.00006 -0.00232 0.00767 0.00535 0.88807 D115 -1.03574 0.00008 -0.00564 0.00753 0.00189 -1.03385 D116 0.99508 0.00023 -0.00259 0.00586 0.00328 0.99835 D117 3.07773 0.00015 -0.00476 0.00750 0.00274 3.08047 D118 1.01513 -0.00001 -0.00430 0.00457 0.00028 1.01541 D119 3.04595 0.00014 -0.00125 0.00290 0.00166 3.04761 D120 -1.15458 0.00006 -0.00342 0.00454 0.00112 -1.15346 D121 0.44516 0.00021 0.00985 0.01260 0.02245 0.46761 D122 -1.59280 0.00034 0.00762 0.01145 0.01909 -1.57371 D123 2.62134 0.00028 0.00964 0.01341 0.02304 2.64439 D124 2.45504 -0.00008 0.00184 0.01153 0.01341 2.46845 D125 0.41708 0.00006 -0.00039 0.01038 0.01005 0.42713 D126 -1.65196 -0.00001 0.00163 0.01234 0.01400 -1.63796 D127 -1.72306 0.00006 0.00803 0.01046 0.01850 -1.70457 D128 2.52216 0.00020 0.00580 0.00931 0.01513 2.53730 D129 0.45312 0.00013 0.00782 0.01126 0.01908 0.47221 D130 -3.03425 0.00024 0.00459 0.00391 0.00850 -3.02574 D131 1.14660 0.00011 0.00671 0.00141 0.00812 1.15472 D132 -0.93736 -0.00000 0.00368 0.00216 0.00584 -0.93151 D133 1.16330 0.00025 0.00406 0.00413 0.00819 1.17149 D134 -0.93905 0.00012 0.00618 0.00164 0.00781 -0.93124 D135 -3.02300 0.00001 0.00314 0.00239 0.00553 -3.01747 D136 -0.91957 0.00016 0.00550 0.00257 0.00808 -0.91149 D137 -3.02191 0.00003 0.00762 0.00008 0.00770 -3.01421 D138 1.17732 -0.00008 0.00459 0.00083 0.00542 1.18274 D139 -1.22391 0.00018 0.00258 -0.00993 -0.00736 -1.23127 D140 2.78265 0.00040 0.00295 -0.00534 -0.00239 2.78026 D141 0.77020 0.00027 0.00215 -0.00612 -0.00398 0.76622 D142 0.82130 -0.00016 -0.00105 -0.00846 -0.00951 0.81179 D143 -1.45532 0.00006 -0.00067 -0.00387 -0.00453 -1.45986 D144 2.81541 -0.00007 -0.00148 -0.00465 -0.00612 2.80929 D145 2.91812 -0.00003 0.00221 -0.00860 -0.00639 2.91173 D146 0.64150 0.00019 0.00259 -0.00401 -0.00142 0.64008 D147 -1.37095 0.00006 0.00178 -0.00479 -0.00301 -1.37396 D148 0.21311 -0.00038 0.00981 -0.00572 0.00408 0.21718 D149 -3.02222 0.00017 0.01991 -0.00910 0.01080 -3.01142 D150 2.49576 -0.00028 0.01052 -0.00738 0.00316 2.49892 D151 -0.73957 0.00027 0.02063 -0.01075 0.00988 -0.72969 D152 -1.74465 -0.00014 0.01193 -0.00742 0.00452 -1.74013 D153 1.30321 0.00041 0.02204 -0.01080 0.01124 1.31445 D154 -3.13584 -0.00002 -0.00659 0.00225 -0.00434 -3.14018 D155 -0.00430 -0.00002 -0.00506 0.00301 -0.00205 -0.00635 D156 0.00564 -0.00008 -0.00835 0.00249 -0.00586 -0.00022 D157 3.13718 -0.00008 -0.00682 0.00325 -0.00357 3.13361 D158 -0.02289 0.00003 0.00167 0.00082 0.00250 -0.02039 D159 3.12909 0.00003 0.00009 0.00003 0.00012 3.12921 D160 3.12848 -0.00001 0.00125 0.00010 0.00136 3.12984 D161 -0.00273 -0.00001 -0.00033 -0.00068 -0.00101 -0.00373 Item Value Threshold Converged? Maximum Force 0.018149 0.002500 NO RMS Force 0.001308 0.001667 YES Maximum Displacement 0.436218 0.010000 NO RMS Displacement 0.130162 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.359177 -0.662303 0.833116 2 15 0 2.239027 -2.437367 -0.498353 3 8 0 1.222728 -1.161288 -0.489796 4 8 0 -0.965383 -0.187524 0.074627 5 8 0 3.603688 -1.892566 0.163928 6 8 0 -0.006438 -2.005551 1.600474 7 8 0 2.550337 -2.657551 -2.031127 8 8 0 4.401239 -0.737889 -2.300265 9 8 0 -4.748647 3.275721 -1.768166 10 8 0 -2.902008 3.754923 0.058522 11 8 0 4.368165 2.292347 -0.187444 12 8 0 6.832091 0.366636 -1.923843 13 8 0 5.637848 0.674098 2.771363 14 8 0 -3.673663 0.401516 -0.820667 15 8 0 5.473454 -0.788965 0.542620 16 8 0 1.061089 0.384684 1.608906 17 8 0 1.669881 -3.588288 0.240422 18 8 0 6.914251 2.251097 1.814967 19 8 0 -5.437525 0.678138 1.626815 20 8 0 -8.715701 -2.443551 1.001615 21 7 0 -5.995932 0.144516 -0.547480 22 7 0 -7.071045 -0.874864 1.257110 23 6 0 -1.859936 0.750131 0.722330 24 6 0 4.123901 -0.565063 0.147705 25 6 0 -4.931109 0.987891 -1.104848 26 6 0 -2.752455 1.375034 -0.327367 27 6 0 4.021327 0.119304 -1.225808 28 6 0 -4.889913 2.457732 -0.623131 29 6 0 -3.603306 2.523769 0.238088 30 6 0 4.847237 1.420693 -1.196230 31 6 0 6.303228 1.117785 -0.822196 32 6 0 6.382940 0.313898 0.485040 33 6 0 6.318225 1.206214 1.742885 34 6 0 -6.112103 0.024985 0.843006 35 6 0 -7.916416 -1.692607 0.470873 36 6 0 -6.766221 -0.635793 -1.390705 37 6 0 -7.696575 -1.511196 -0.956135 38 1 0 0.488317 -2.803071 1.266938 39 1 0 3.301408 -2.073298 -2.331995 40 1 0 5.380560 -0.776245 -2.317220 41 1 0 -4.071722 3.938143 -1.530636 42 1 0 -3.167620 4.364040 0.764484 43 1 0 3.428858 2.482654 -0.340718 44 1 0 7.771270 0.185095 -1.763082 45 1 0 5.309217 -0.204454 2.495805 46 1 0 -7.168452 -0.967814 2.262439 47 1 0 -1.271592 1.529422 1.217198 48 1 0 -2.470384 0.214235 1.455571 49 1 0 3.588617 0.032929 0.893003 50 1 0 -5.105368 1.003711 -2.185275 51 1 0 -2.136403 1.762573 -1.151210 52 1 0 2.970273 0.369960 -1.399340 53 1 0 -5.788697 2.725149 -0.054943 54 1 0 -3.845261 2.349987 1.287200 55 1 0 4.826122 1.877817 -2.194973 56 1 0 6.847919 2.056496 -0.680646 57 1 0 7.371706 -0.162215 0.526831 58 1 0 -6.570557 -0.485147 -2.446764 59 1 0 -8.288632 -2.097048 -1.646168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1912900 0.0356494 0.0335051 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4980.5410942713 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22000399 A.U. after 12 cycles Convg = 0.8351D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006707181 RMS 0.000635822 Step number 42 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.22D+00 RLast= 2.34D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00195 0.00250 0.00384 0.00407 0.00533 Eigenvalues --- 0.00718 0.00969 0.01024 0.01088 0.01122 Eigenvalues --- 0.01185 0.01326 0.01365 0.01445 0.01503 Eigenvalues --- 0.02042 0.02459 0.02477 0.02604 0.02645 Eigenvalues --- 0.02669 0.02746 0.02795 0.02823 0.03117 Eigenvalues --- 0.03230 0.03296 0.03426 0.03522 0.03715 Eigenvalues --- 0.03903 0.04361 0.04466 0.04714 0.04834 Eigenvalues --- 0.04919 0.05041 0.05208 0.05378 0.05463 Eigenvalues --- 0.05496 0.05525 0.05610 0.05716 0.05823 Eigenvalues --- 0.05888 0.06030 0.06100 0.06269 0.06376 Eigenvalues --- 0.06576 0.06750 0.07023 0.07218 0.07537 Eigenvalues --- 0.07610 0.07868 0.08195 0.08625 0.09067 Eigenvalues --- 0.10601 0.10981 0.11573 0.11628 0.12777 Eigenvalues --- 0.13557 0.13907 0.14716 0.15098 0.15571 Eigenvalues --- 0.15754 0.15758 0.15958 0.15998 0.16010 Eigenvalues --- 0.16034 0.16085 0.16157 0.16310 0.16333 Eigenvalues --- 0.16475 0.16538 0.16709 0.17163 0.17403 Eigenvalues --- 0.18057 0.18564 0.18862 0.19506 0.19906 Eigenvalues --- 0.20630 0.21365 0.21655 0.21973 0.22411 Eigenvalues --- 0.22497 0.23052 0.23492 0.23874 0.24525 Eigenvalues --- 0.24737 0.24860 0.25050 0.25421 0.25614 Eigenvalues --- 0.26118 0.26219 0.26617 0.27001 0.27615 Eigenvalues --- 0.27929 0.28115 0.29589 0.30478 0.33278 Eigenvalues --- 0.33640 0.33871 0.33961 0.34235 0.34292 Eigenvalues --- 0.34370 0.34427 0.34437 0.34450 0.34786 Eigenvalues --- 0.35346 0.36889 0.37429 0.37826 0.38259 Eigenvalues --- 0.38789 0.39336 0.41211 0.41460 0.41759 Eigenvalues --- 0.42027 0.42611 0.46295 0.48497 0.48845 Eigenvalues --- 0.50498 0.51153 0.51222 0.51405 0.51562 Eigenvalues --- 0.51799 0.52366 0.53394 0.55081 0.55384 Eigenvalues --- 0.57481 0.61028 0.61733 0.62854 0.65834 Eigenvalues --- 0.66851 0.72615 0.73940 0.78038 0.81919 Eigenvalues --- 0.84718 0.91977 0.92947 0.94264 0.94855 Eigenvalues --- 0.96308 0.97461 1.00625 1.01991 1.11988 Eigenvalues --- 1.182731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.447 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.66901 0.15092 0.18007 Cosine: 0.994 > 0.840 Length: 1.027 GDIIS step was calculated using 3 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.25377187 RMS(Int)= 0.00630069 Iteration 2 RMS(Cart)= 0.02633149 RMS(Int)= 0.00006350 Iteration 3 RMS(Cart)= 0.00013278 RMS(Int)= 0.00002647 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002647 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13079 0.00030 0.00167 -0.02023 -0.01856 3.11223 R2 3.02071 0.00004 0.00034 -0.00778 -0.00744 3.01327 R3 3.00391 -0.00090 -0.00171 0.00957 0.00787 3.01177 R4 2.79700 -0.00024 0.00003 0.00513 0.00517 2.80216 R5 3.08281 0.00145 -0.00381 0.02889 0.02508 3.10789 R6 3.04576 -0.00161 0.00025 -0.00272 -0.00247 3.04329 R7 2.98481 -0.00100 0.00001 -0.00156 -0.00155 2.98325 R8 2.79931 0.00041 0.00057 -0.00371 -0.00313 2.79617 R9 2.73778 -0.00058 -0.00025 0.00330 0.00305 2.74083 R10 2.69453 -0.00089 -0.00068 0.00705 0.00637 2.70090 R11 1.88222 0.00097 0.00091 -0.00669 -0.00578 1.87643 R12 1.88592 -0.00022 0.00105 -0.00215 -0.00111 1.88482 R13 2.69481 -0.00071 0.00047 -0.00213 -0.00166 2.69316 R14 1.85234 0.00010 -0.00041 0.00204 0.00163 1.85398 R15 2.67259 0.00042 -0.00007 -0.00244 -0.00251 2.67008 R16 1.84522 0.00039 -0.00024 0.00090 0.00065 1.84587 R17 2.69894 -0.00000 -0.00016 -0.00107 -0.00122 2.69772 R18 1.83211 -0.00012 -0.00009 0.00074 0.00065 1.83276 R19 2.67711 0.00021 0.00004 -0.00026 -0.00023 2.67688 R20 1.83411 0.00017 -0.00017 0.00146 0.00130 1.83541 R21 2.71065 0.00026 -0.00073 0.00304 0.00232 2.71297 R22 1.83299 0.00006 -0.00000 -0.00003 -0.00003 1.83296 R23 2.53803 -0.00046 0.00014 -0.00117 -0.00103 2.53700 R24 1.84748 -0.00010 0.00050 -0.00269 -0.00218 1.84529 R25 2.67633 -0.00006 0.00059 -0.00095 -0.00036 2.67597 R26 2.69887 0.00024 -0.00067 0.00087 0.00020 2.69908 R27 2.69071 -0.00055 -0.00029 0.00010 -0.00018 2.69053 R28 2.70355 0.00053 0.00051 -0.00220 -0.00168 2.70187 R29 2.27727 -0.00015 -0.00008 0.00113 0.00104 2.27832 R30 2.31136 0.00013 -0.00027 0.00095 0.00068 2.31204 R31 2.30241 0.00016 -0.00006 0.00009 0.00003 2.30244 R32 2.77461 0.00012 -0.00075 0.00067 -0.00008 2.77453 R33 2.64645 -0.00026 0.00064 -0.00132 -0.00068 2.64577 R34 2.61388 0.00001 0.00020 -0.00109 -0.00089 2.61299 R35 2.60534 0.00009 0.00041 -0.00244 -0.00203 2.60331 R36 2.67350 -0.00016 0.00002 0.00058 0.00060 2.67409 R37 1.91676 -0.00003 0.00024 -0.00114 -0.00090 1.91586 R38 2.85902 0.00020 -0.00009 0.00040 0.00030 2.85933 R39 2.06866 0.00004 0.00004 -0.00079 -0.00076 2.06790 R40 2.06791 0.00003 0.00007 -0.00085 -0.00078 2.06713 R41 2.90638 0.00036 0.00108 -0.00764 -0.00654 2.89984 R42 2.06974 0.00040 0.00054 -0.00291 -0.00238 2.06736 R43 2.92400 -0.00025 0.00009 0.00120 0.00128 2.92528 R44 2.06831 -0.00004 0.00006 -0.00004 0.00001 2.06832 R45 2.90507 -0.00009 0.00010 -0.00085 -0.00075 2.90432 R46 2.07734 -0.00007 0.00026 -0.00064 -0.00037 2.07697 R47 2.91326 -0.00007 0.00007 -0.00235 -0.00228 2.91097 R48 2.06807 0.00003 -0.00035 0.00133 0.00099 2.06906 R49 2.92842 -0.00054 -0.00019 0.00029 0.00010 2.92852 R50 2.07195 0.00010 -0.00048 0.00178 0.00130 2.07325 R51 2.06091 0.00003 0.00014 -0.00018 -0.00004 2.06087 R52 2.89786 -0.00019 -0.00033 0.00156 0.00122 2.89908 R53 2.07603 -0.00003 0.00002 0.00062 0.00064 2.07667 R54 2.90395 -0.00001 -0.00032 0.00280 0.00247 2.90641 R55 2.06828 -0.00004 0.00018 -0.00067 -0.00049 2.06779 R56 2.91691 0.00028 0.00034 -0.00231 -0.00197 2.91494 R57 2.07534 -0.00012 -0.00001 0.00002 0.00001 2.07534 R58 2.74992 -0.00012 0.00056 -0.00255 -0.00199 2.74793 R59 2.54990 -0.00004 -0.00017 0.00067 0.00050 2.55040 R60 2.04949 -0.00002 0.00029 -0.00135 -0.00107 2.04842 R61 2.04396 -0.00001 0.00022 -0.00116 -0.00093 2.04303 A1 1.71376 -0.00085 -0.00001 0.00755 0.00751 1.72127 A2 1.82435 0.00288 -0.00117 0.00492 0.00372 1.82807 A3 1.96535 -0.00177 -0.00138 0.00567 0.00429 1.96963 A4 1.86446 -0.00067 0.00239 0.00212 0.00448 1.86894 A5 2.01703 0.00006 0.00002 -0.00170 -0.00170 2.01533 A6 2.04182 0.00041 0.00005 -0.01431 -0.01426 2.02756 A7 1.83476 -0.00364 -0.00268 0.01887 0.01622 1.85098 A8 1.80999 -0.00027 0.00027 -0.01766 -0.01740 1.79259 A9 1.94526 0.00282 0.00037 -0.00741 -0.00703 1.93823 A10 1.85354 0.00259 0.00115 0.00202 0.00321 1.85675 A11 1.96385 -0.00104 -0.00080 -0.00229 -0.00309 1.96075 A12 2.03912 -0.00076 0.00135 0.00725 0.00853 2.04765 A13 2.17062 0.00671 -0.00366 -0.02164 -0.02530 2.14532 A14 2.08488 -0.00038 -0.00038 0.00827 0.00790 2.09278 A15 2.23817 -0.00139 -0.00364 0.02362 0.01998 2.25815 A16 1.98309 0.00060 0.00168 0.00262 0.00430 1.98738 A17 1.93829 0.00073 -0.00118 -0.00342 -0.00459 1.93370 A18 1.87834 -0.00030 -0.00044 -0.00307 -0.00351 1.87483 A19 1.83866 0.00004 0.00091 -0.00458 -0.00367 1.83499 A20 1.89179 -0.00016 -0.00034 0.00048 0.00014 1.89193 A21 1.91290 0.00008 0.00017 0.00436 0.00453 1.91743 A22 1.90467 0.00005 0.00044 -0.00056 -0.00013 1.90455 A23 1.88650 0.00014 0.00030 -0.00219 -0.00189 1.88461 A24 1.93883 -0.00012 -0.00132 0.00349 0.00222 1.94104 A25 2.06026 0.00014 0.00141 0.00050 0.00172 2.06197 A26 2.07842 0.00019 -0.00081 0.00199 0.00118 2.07960 A27 2.09035 -0.00016 0.00024 -0.00000 0.00024 2.09059 A28 2.10707 -0.00003 0.00024 -0.00072 -0.00051 2.10657 A29 2.24715 -0.00001 0.00022 -0.00089 -0.00068 2.24647 A30 2.00900 -0.00003 -0.00026 0.00142 0.00116 2.01016 A31 2.02692 0.00004 0.00001 -0.00055 -0.00053 2.02639 A32 1.89800 0.00004 0.00079 -0.00267 -0.00188 1.89611 A33 1.90815 -0.00011 0.00039 -0.00232 -0.00193 1.90621 A34 1.90399 0.00008 -0.00033 -0.00138 -0.00171 1.90227 A35 1.91418 0.00010 -0.00092 0.00731 0.00640 1.92057 A36 1.91568 -0.00006 0.00026 -0.00128 -0.00103 1.91465 A37 1.92360 -0.00005 -0.00017 0.00024 0.00007 1.92367 A38 1.76832 -0.00020 -0.00138 0.00221 0.00087 1.76919 A39 1.98242 0.00116 -0.00154 0.00309 0.00160 1.98402 A40 1.89892 -0.00089 0.00117 -0.00629 -0.00513 1.89378 A41 1.96154 -0.00019 0.00048 0.00050 0.00087 1.96242 A42 1.93943 0.00017 0.00104 -0.00097 0.00010 1.93953 A43 1.90939 -0.00008 0.00019 0.00119 0.00139 1.91078 A44 1.90701 0.00002 -0.00095 0.00060 -0.00035 1.90666 A45 1.88304 -0.00000 0.00054 -0.00248 -0.00191 1.88113 A46 1.92348 -0.00000 0.00057 -0.00111 -0.00054 1.92294 A47 2.03395 -0.00002 -0.00077 0.00313 0.00235 2.03630 A48 1.84166 -0.00003 0.00074 0.00010 0.00084 1.84250 A49 1.87321 0.00003 -0.00005 -0.00036 -0.00042 1.87279 A50 1.91624 0.00022 0.00078 -0.00348 -0.00271 1.91353 A51 1.85397 -0.00009 -0.00039 -0.00054 -0.00091 1.85306 A52 1.92083 -0.00009 0.00059 -0.00135 -0.00077 1.92006 A53 1.96054 -0.00008 -0.00021 0.00091 0.00069 1.96123 A54 1.91238 -0.00000 -0.00013 0.00079 0.00065 1.91304 A55 1.89906 0.00004 -0.00064 0.00364 0.00300 1.90206 A56 1.96886 0.00000 -0.00010 -0.00002 -0.00010 1.96877 A57 1.95968 -0.00039 -0.00061 0.00410 0.00349 1.96318 A58 1.84842 0.00017 -0.00096 0.00368 0.00269 1.85111 A59 1.89945 0.00031 0.00219 -0.01196 -0.00988 1.88957 A60 1.88345 -0.00002 -0.00009 -0.00002 -0.00006 1.88339 A61 1.90099 -0.00008 -0.00055 0.00489 0.00435 1.90534 A62 1.87551 -0.00003 0.00135 -0.00205 -0.00071 1.87481 A63 1.92024 -0.00026 0.00023 -0.00287 -0.00265 1.91759 A64 1.93947 0.00007 -0.00080 0.00482 0.00402 1.94349 A65 1.80864 0.00015 -0.00018 -0.00056 -0.00073 1.80790 A66 1.95109 0.00003 -0.00075 0.00234 0.00158 1.95267 A67 1.96297 0.00003 0.00025 -0.00214 -0.00189 1.96108 A68 1.90300 -0.00001 -0.00031 0.00048 0.00016 1.90316 A69 1.95470 -0.00020 -0.00026 0.00015 -0.00011 1.95459 A70 1.94684 0.00005 0.00040 0.00070 0.00110 1.94794 A71 1.79596 0.00006 0.00014 -0.00039 -0.00024 1.79572 A72 1.93645 0.00004 0.00044 -0.00237 -0.00192 1.93453 A73 1.92157 0.00005 -0.00043 0.00127 0.00083 1.92240 A74 1.93039 0.00012 -0.00022 0.00460 0.00440 1.93479 A75 1.84308 0.00022 -0.00029 -0.00223 -0.00249 1.84059 A76 1.96584 -0.00016 0.00031 -0.00218 -0.00190 1.96394 A77 1.92474 -0.00027 0.00017 -0.00353 -0.00348 1.92126 A78 1.90024 0.00014 -0.00012 0.00137 0.00129 1.90153 A79 1.89883 -0.00005 0.00016 0.00172 0.00193 1.90076 A80 1.84022 -0.00024 0.00055 -0.00020 0.00039 1.84061 A81 1.93935 0.00004 -0.00006 0.00263 0.00259 1.94194 A82 1.94440 0.00011 0.00058 -0.00329 -0.00273 1.94166 A83 1.93914 0.00018 -0.00061 0.00045 -0.00030 1.93884 A84 1.91203 -0.00003 -0.00073 0.00426 0.00357 1.91560 A85 1.88898 -0.00006 0.00024 -0.00366 -0.00336 1.88561 A86 1.98726 -0.00012 -0.00100 0.00918 0.00806 1.99532 A87 1.96729 0.00002 0.00116 -0.00213 -0.00091 1.96638 A88 1.80968 -0.00000 -0.00082 0.00464 0.00386 1.81355 A89 1.96994 0.00019 0.00107 -0.00873 -0.00762 1.96232 A90 1.88164 0.00001 0.00007 -0.00318 -0.00311 1.87853 A91 1.83108 -0.00012 -0.00072 0.00063 -0.00013 1.83095 A92 2.15110 0.00005 0.00020 -0.00095 -0.00075 2.15035 A93 2.00009 -0.00001 0.00025 0.00305 0.00330 2.00339 A94 2.12851 -0.00003 -0.00040 -0.00186 -0.00226 2.12624 A95 2.14712 -0.00008 -0.00015 0.00016 0.00002 2.14713 A96 2.14084 0.00007 0.00062 -0.00172 -0.00109 2.13975 A97 1.99504 0.00002 -0.00045 0.00160 0.00114 1.99618 A98 2.10153 0.00003 0.00006 -0.00052 -0.00045 2.10108 A99 2.21820 -0.00005 -0.00006 0.00022 0.00017 2.21837 A100 1.96346 0.00002 -0.00001 0.00030 0.00028 1.96374 A101 2.15750 0.00003 -0.00003 0.00019 0.00015 2.15765 A102 1.99849 -0.00000 -0.00013 0.00105 0.00093 1.99942 A103 2.12716 -0.00003 0.00015 -0.00123 -0.00107 2.12610 A104 2.09539 -0.00003 -0.00002 -0.00004 -0.00007 2.09532 A105 2.06620 0.00003 -0.00014 0.00069 0.00056 2.06676 A106 2.12157 -0.00000 0.00016 -0.00065 -0.00048 2.12108 D1 -2.52304 -0.00102 -0.01120 -0.04391 -0.05511 -2.57815 D2 -0.60596 -0.00130 -0.00896 -0.03797 -0.04690 -0.65287 D3 1.62810 0.00016 -0.01064 -0.04877 -0.05943 1.56868 D4 -2.77209 0.00206 0.00263 0.05418 0.05682 -2.71527 D5 1.62690 -0.00055 0.00330 0.04562 0.04889 1.67579 D6 -0.67842 -0.00056 0.00100 0.06498 0.06598 -0.61244 D7 0.20700 -0.00030 -0.01745 -0.08392 -0.10137 0.10562 D8 2.01206 -0.00038 -0.01709 -0.07308 -0.09017 1.92189 D9 -1.97956 -0.00058 -0.01473 -0.08562 -0.10034 -2.07989 D10 -1.39944 0.00251 0.03298 0.16140 0.19434 -1.20511 D11 2.94105 0.00111 0.03260 0.15905 0.19176 3.13281 D12 0.73292 0.00055 0.03054 0.16638 0.19684 0.92976 D13 -0.50827 0.00111 0.00779 -0.00698 0.00080 -0.50747 D14 1.40317 0.00035 0.00745 -0.01821 -0.01073 1.39244 D15 -2.62854 0.00062 0.00951 -0.00890 0.00060 -2.62794 D16 1.49060 -0.00214 -0.00279 0.00739 0.00461 1.49521 D17 -0.43831 0.00103 -0.00036 -0.00711 -0.00745 -0.44576 D18 -2.64506 0.00080 -0.00127 -0.01106 -0.01237 -2.65743 D19 2.82159 0.00016 -0.00517 0.02323 0.01806 2.83965 D20 0.73202 0.00008 -0.00476 0.01732 0.01257 0.74459 D21 -1.37265 0.00017 -0.00459 0.01929 0.01470 -1.35795 D22 -2.86962 -0.00011 -0.01397 0.07136 0.05743 -2.81219 D23 -0.76223 0.00011 -0.01500 0.07485 0.05981 -0.70242 D24 1.36891 0.00015 -0.01495 0.07389 0.05894 1.42785 D25 -1.35754 0.00001 0.00512 -0.05334 -0.04817 -1.40570 D26 0.79647 0.00013 0.00748 -0.06609 -0.05866 0.73781 D27 2.86919 -0.00007 0.00588 -0.05561 -0.04973 2.81946 D28 -2.36972 0.00000 -0.00310 0.01308 0.00998 -2.35974 D29 -0.41185 0.00004 -0.00248 0.00995 0.00747 -0.40438 D30 1.77383 -0.00006 -0.00256 0.00855 0.00598 1.77981 D31 -2.63884 -0.00004 0.00359 -0.02909 -0.02550 -2.66434 D32 1.66849 0.00000 0.00374 -0.02898 -0.02524 1.64324 D33 -0.49420 0.00005 0.00421 -0.03129 -0.02708 -0.52129 D34 -1.00323 -0.00004 -0.01206 0.17296 0.16084 -0.84239 D35 -3.08544 0.00010 -0.01198 0.17604 0.16412 -2.92132 D36 1.12760 0.00011 -0.01216 0.17653 0.16437 1.29198 D37 3.09005 -0.00009 0.00065 -0.00102 -0.00030 3.08975 D38 -1.09054 -0.00000 0.00022 0.00084 0.00100 -1.08954 D39 1.01730 0.00002 0.00089 -0.00426 -0.00337 1.01393 D40 -3.05613 0.00005 -0.00029 0.00585 0.00556 -3.05057 D41 -0.00282 0.00027 0.00037 0.00878 0.00915 0.00634 D42 -2.33505 -0.00007 -0.00740 0.01609 0.00869 -2.32637 D43 -0.10804 -0.00008 -0.00863 0.01872 0.01008 -0.09795 D44 1.93211 -0.00005 -0.00807 0.01625 0.00818 1.94029 D45 2.51703 -0.00002 0.00694 -0.01352 -0.00658 2.51045 D46 0.39320 0.00001 0.00699 -0.01233 -0.00534 0.38786 D47 -1.65974 0.00006 0.00765 -0.01563 -0.00798 -1.66772 D48 3.00887 0.00093 -0.00674 0.00279 -0.00397 3.00490 D49 0.88685 -0.00023 -0.00432 -0.00245 -0.00682 0.88002 D50 -1.25943 -0.00012 -0.00570 -0.00365 -0.00935 -1.26878 D51 -0.80824 0.00008 -0.00165 0.03428 0.03265 -0.77559 D52 1.46473 0.00026 0.00004 0.02828 0.02833 1.49306 D53 -2.84799 0.00013 -0.00074 0.03066 0.02993 -2.81806 D54 1.17076 -0.00003 -0.00267 0.00241 -0.00025 1.17051 D55 -0.96841 -0.00003 -0.00206 0.00294 0.00088 -0.96753 D56 -3.04462 -0.00004 -0.00207 0.00147 -0.00060 -3.04522 D57 -1.84184 -0.00002 0.00005 -0.00856 -0.00850 -1.85034 D58 2.30218 -0.00002 0.00066 -0.00803 -0.00737 2.29480 D59 0.22596 -0.00003 0.00065 -0.00950 -0.00885 0.21711 D60 0.10962 -0.00018 0.00072 -0.00076 -0.00005 0.10957 D61 -3.05233 0.00004 0.00227 0.00130 0.00358 -3.04875 D62 3.12095 -0.00020 -0.00203 0.01038 0.00834 3.12929 D63 -0.04100 0.00003 -0.00048 0.01244 0.01196 -0.02903 D64 3.05346 0.00001 -0.00178 -0.00101 -0.00279 3.05067 D65 -0.09620 0.00003 -0.00227 0.00071 -0.00156 -0.09776 D66 0.04301 0.00000 0.00107 -0.01237 -0.01130 0.03172 D67 -3.10665 0.00002 0.00058 -0.01065 -0.01007 -3.11672 D68 -3.13969 0.00017 0.00113 0.00066 0.00179 -3.13789 D69 0.02218 -0.00005 -0.00041 -0.00142 -0.00183 0.02035 D70 -0.01549 0.00018 -0.00027 -0.00059 -0.00086 -0.01635 D71 -3.13681 -0.00004 -0.00181 -0.00267 -0.00448 -3.14129 D72 3.13824 0.00004 0.00066 -0.00955 -0.00889 3.12935 D73 -0.00185 0.00004 0.00068 -0.00942 -0.00874 -0.01059 D74 0.01419 0.00003 0.00208 -0.00831 -0.00623 0.00796 D75 -3.12589 0.00003 0.00209 -0.00817 -0.00608 -3.13197 D76 1.22006 0.00008 -0.00043 0.00935 0.00892 1.22898 D77 -3.00436 0.00007 -0.00053 0.00696 0.00644 -2.99791 D78 -0.89145 0.00006 -0.00156 0.01272 0.01116 -0.88029 D79 -2.97731 0.00003 -0.00002 0.00925 0.00922 -2.96809 D80 -0.91854 0.00001 -0.00012 0.00686 0.00674 -0.91180 D81 1.19436 0.00000 -0.00116 0.01262 0.01146 1.20582 D82 -0.86159 -0.00001 -0.00065 0.01340 0.01274 -0.84885 D83 1.19718 -0.00003 -0.00075 0.01100 0.01026 1.20744 D84 -2.97310 -0.00003 -0.00179 0.01676 0.01498 -2.95812 D85 -0.76582 -0.00064 0.00983 -0.03780 -0.02797 -0.79379 D86 -2.95287 -0.00038 0.00904 -0.03405 -0.02500 -2.97787 D87 1.26995 -0.00044 0.00854 -0.03330 -0.02476 1.24519 D88 1.22898 -0.00026 0.00741 -0.03266 -0.02523 1.20375 D89 -0.95807 0.00000 0.00662 -0.02892 -0.02227 -0.98034 D90 -3.01844 -0.00006 0.00612 -0.02817 -0.02203 -3.04046 D91 -2.89114 -0.00024 0.00924 -0.03269 -0.02347 -2.91461 D92 1.20499 0.00003 0.00845 -0.02894 -0.02050 1.18449 D93 -0.85538 -0.00004 0.00795 -0.02820 -0.02026 -0.87564 D94 1.81680 -0.00017 0.00738 -0.02154 -0.01416 1.80264 D95 -0.21579 0.00007 0.00662 -0.01715 -0.01052 -0.22631 D96 -2.33395 -0.00008 0.00682 -0.01547 -0.00864 -2.34259 D97 -2.31478 -0.00015 0.00602 -0.02052 -0.01450 -2.32928 D98 1.93582 0.00008 0.00526 -0.01612 -0.01086 1.92496 D99 -0.18234 -0.00006 0.00546 -0.01444 -0.00898 -0.19133 D100 -0.25572 -0.00018 0.00645 -0.01872 -0.01228 -0.26800 D101 -2.28831 0.00006 0.00569 -0.01433 -0.00864 -2.29695 D102 1.87671 -0.00009 0.00589 -0.01265 -0.00676 1.86996 D103 -2.58313 0.00022 -0.00231 0.00109 -0.00122 -2.58434 D104 -0.50542 0.00001 -0.00267 0.00128 -0.00139 -0.50681 D105 1.54921 0.00013 -0.00289 0.00146 -0.00144 1.54777 D106 1.60477 0.00005 -0.00289 0.00518 0.00229 1.60706 D107 -2.60071 -0.00015 -0.00326 0.00537 0.00211 -2.59860 D108 -0.54608 -0.00004 -0.00348 0.00554 0.00207 -0.54402 D109 -0.51577 0.00008 -0.00215 0.00108 -0.00107 -0.51684 D110 1.56194 -0.00012 -0.00252 0.00127 -0.00124 1.56070 D111 -2.66662 -0.00001 -0.00274 0.00145 -0.00129 -2.66791 D112 3.05693 -0.00010 -0.00372 0.03633 0.03264 3.08957 D113 -1.19405 0.00008 -0.00411 0.03422 0.03011 -1.16394 D114 0.88807 -0.00007 -0.00388 0.03506 0.03118 0.91925 D115 -1.03385 -0.00014 -0.00265 0.03027 0.02762 -1.00623 D116 0.99835 0.00004 -0.00304 0.02817 0.02510 1.02345 D117 3.08047 -0.00011 -0.00281 0.02900 0.02617 3.10664 D118 1.01541 -0.00004 -0.00183 0.02626 0.02443 1.03984 D119 3.04761 0.00014 -0.00222 0.02416 0.02190 3.06951 D120 -1.15346 -0.00000 -0.00199 0.02499 0.02297 -1.13049 D121 0.46761 -0.00001 -0.00444 0.01414 0.00971 0.47732 D122 -1.57371 0.00006 -0.00404 0.01374 0.00970 -1.56401 D123 2.64439 -0.00005 -0.00443 0.01611 0.01168 2.65606 D124 2.46845 -0.00008 -0.00288 0.01025 0.00738 2.47583 D125 0.42713 -0.00001 -0.00248 0.00984 0.00737 0.43451 D126 -1.63796 -0.00011 -0.00287 0.01221 0.00935 -1.62861 D127 -1.70457 0.00007 -0.00375 0.01158 0.00783 -1.69674 D128 2.53730 0.00014 -0.00335 0.01117 0.00782 2.54512 D129 0.47221 0.00003 -0.00375 0.01355 0.00980 0.48200 D130 -3.02574 0.00006 -0.00233 0.00567 0.00333 -3.02242 D131 1.15472 0.00006 -0.00226 0.00238 0.00013 1.15485 D132 -0.93151 0.00004 -0.00171 0.00389 0.00219 -0.92932 D133 1.17149 -0.00007 -0.00199 0.00336 0.00138 1.17287 D134 -0.93124 -0.00007 -0.00192 0.00007 -0.00182 -0.93305 D135 -3.01747 -0.00008 -0.00137 0.00159 0.00025 -3.01722 D136 -0.91149 -0.00004 -0.00204 0.00274 0.00070 -0.91079 D137 -3.01421 -0.00004 -0.00197 -0.00055 -0.00250 -3.01671 D138 1.18274 -0.00005 -0.00142 0.00097 -0.00044 1.18231 D139 -1.23127 0.00019 0.00396 -0.03222 -0.02826 -1.25953 D140 2.78026 0.00009 0.00222 -0.02951 -0.02727 2.75300 D141 0.76622 0.00013 0.00245 -0.02345 -0.02101 0.74521 D142 0.81179 0.00003 0.00422 -0.03053 -0.02633 0.78547 D143 -1.45986 -0.00007 0.00248 -0.02782 -0.02533 -1.48519 D144 2.80929 -0.00003 0.00271 -0.02176 -0.01908 2.79021 D145 2.91173 0.00007 0.00311 -0.02735 -0.02426 2.88747 D146 0.64008 -0.00003 0.00137 -0.02463 -0.02326 0.61682 D147 -1.37396 0.00000 0.00160 -0.01858 -0.01701 -1.39097 D148 0.21718 -0.00003 -0.00124 -0.01889 -0.02008 0.19710 D149 -3.01142 0.00019 -0.00056 -0.01594 -0.01646 -3.02788 D150 2.49892 -0.00001 -0.00060 -0.01580 -0.01644 2.48247 D151 -0.72969 0.00021 0.00008 -0.01286 -0.01282 -0.74251 D152 -1.74013 0.00002 -0.00041 -0.02373 -0.02414 -1.76427 D153 1.31445 0.00024 0.00027 -0.02079 -0.02052 1.29393 D154 -3.14018 -0.00001 -0.00007 0.00992 0.00985 -3.13034 D155 -0.00635 -0.00004 -0.00089 0.01157 0.01069 0.00434 D156 -0.00022 -0.00001 -0.00009 0.00977 0.00968 0.00946 D157 3.13361 -0.00005 -0.00091 0.01142 0.01052 -3.13905 D158 -0.02039 -0.00001 -0.00074 0.00017 -0.00057 -0.02097 D159 3.12921 0.00003 0.00010 -0.00155 -0.00144 3.12777 D160 3.12984 -0.00003 -0.00021 -0.00169 -0.00189 3.12795 D161 -0.00373 0.00000 0.00064 -0.00340 -0.00277 -0.00650 Item Value Threshold Converged? Maximum Force 0.006707 0.002500 NO RMS Force 0.000636 0.001667 YES Maximum Displacement 1.047432 0.010000 NO RMS Displacement 0.267526 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.408513 -0.700288 0.520701 2 15 0 2.296338 -2.433549 -0.818307 3 8 0 1.211946 -1.197107 -0.828379 4 8 0 -0.953652 -0.239561 -0.168390 5 8 0 3.568083 -1.903765 0.015661 6 8 0 0.096729 -2.041110 1.323860 7 8 0 2.752965 -2.507294 -2.327694 8 8 0 4.485167 -0.452424 -2.255948 9 8 0 -4.839573 3.113478 -1.964881 10 8 0 -2.863625 3.710814 -0.319099 11 8 0 4.222361 2.286248 0.214889 12 8 0 6.825641 0.697736 -1.654298 13 8 0 5.453691 0.377465 2.993442 14 8 0 -3.723174 0.313097 -0.888350 15 8 0 5.394145 -0.812282 0.604045 16 8 0 1.134424 0.355455 1.267210 17 8 0 1.704996 -3.654356 -0.227234 18 8 0 6.755424 2.059931 2.283829 19 8 0 -5.272146 0.796237 1.671086 20 8 0 -8.589470 -2.342955 1.568227 21 7 0 -6.014365 0.103079 -0.400812 22 7 0 -6.933497 -0.765408 1.561549 23 6 0 -1.794962 0.747331 0.481121 24 6 0 4.059797 -0.570678 0.170165 25 6 0 -4.997517 0.889230 -1.110499 26 6 0 -2.759498 1.308367 -0.540814 27 6 0 4.004405 0.259830 -1.119008 28 6 0 -4.905831 2.392267 -0.751671 29 6 0 -3.556638 2.504851 0.002374 30 6 0 4.771208 1.574253 -0.879837 31 6 0 6.222764 1.272925 -0.485209 32 6 0 6.282151 0.303520 0.707348 33 6 0 6.168091 1.030440 2.063056 34 6 0 -6.013378 0.091909 0.999224 35 6 0 -7.844231 -1.634227 0.914914 36 6 0 -6.863243 -0.724287 -1.112726 37 6 0 -7.755484 -1.555474 -0.534377 38 1 0 0.510420 -2.852211 0.927684 39 1 0 3.497771 -1.867751 -2.503935 40 1 0 5.465109 -0.409143 -2.236857 41 1 0 -4.133035 3.774428 -1.830447 42 1 0 -3.088604 4.379797 0.346085 43 1 0 3.256723 2.337794 0.124201 44 1 0 7.764199 0.528616 -1.477292 45 1 0 5.145608 -0.462539 2.602287 46 1 0 -6.943367 -0.782925 2.575178 47 1 0 -1.166524 1.548067 0.882805 48 1 0 -2.352897 0.263709 1.288206 49 1 0 3.475556 -0.073270 0.949964 50 1 0 -5.262100 0.823156 -2.170491 51 1 0 -2.205747 1.624538 -1.436014 52 1 0 2.954170 0.489049 -1.327010 53 1 0 -5.755108 2.718815 -0.138679 54 1 0 -3.717571 2.408285 1.076667 55 1 0 4.769353 2.162464 -1.808085 56 1 0 6.726869 2.199464 -0.194113 57 1 0 7.280685 -0.153608 0.715046 58 1 0 -6.764221 -0.652083 -2.189756 59 1 0 -8.412262 -2.179177 -1.124690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1894647 0.0359725 0.0340808 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4998.9322178859 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22045923 A.U. after 13 cycles Convg = 0.3457D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005135328 RMS 0.000595329 Step number 43 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 5.41D-01 DXMaxT set to 9.93D-01 Eigenvalues --- 0.00180 0.00242 0.00393 0.00425 0.00532 Eigenvalues --- 0.00744 0.00967 0.01048 0.01096 0.01120 Eigenvalues --- 0.01196 0.01328 0.01364 0.01409 0.01505 Eigenvalues --- 0.02039 0.02426 0.02576 0.02605 0.02643 Eigenvalues --- 0.02668 0.02745 0.02796 0.02813 0.03082 Eigenvalues --- 0.03227 0.03300 0.03462 0.03557 0.03719 Eigenvalues --- 0.03872 0.04345 0.04461 0.04830 0.04897 Eigenvalues --- 0.04945 0.05070 0.05207 0.05364 0.05475 Eigenvalues --- 0.05489 0.05538 0.05609 0.05733 0.05801 Eigenvalues --- 0.05883 0.05975 0.06124 0.06291 0.06364 Eigenvalues --- 0.06594 0.06756 0.07016 0.07211 0.07551 Eigenvalues --- 0.07639 0.07884 0.08185 0.08632 0.09196 Eigenvalues --- 0.10595 0.11011 0.11558 0.11638 0.12759 Eigenvalues --- 0.13659 0.13998 0.14672 0.15065 0.15523 Eigenvalues --- 0.15710 0.15791 0.15965 0.16000 0.16011 Eigenvalues --- 0.16032 0.16075 0.16155 0.16309 0.16397 Eigenvalues --- 0.16483 0.16660 0.16717 0.17224 0.17298 Eigenvalues --- 0.18024 0.18592 0.18890 0.19655 0.19942 Eigenvalues --- 0.20600 0.21140 0.21649 0.21984 0.22412 Eigenvalues --- 0.22745 0.23049 0.23407 0.23894 0.24557 Eigenvalues --- 0.24783 0.24864 0.25052 0.25420 0.25594 Eigenvalues --- 0.26007 0.26187 0.26778 0.26985 0.27600 Eigenvalues --- 0.27873 0.28121 0.29579 0.30546 0.33639 Eigenvalues --- 0.33769 0.33948 0.33981 0.34279 0.34307 Eigenvalues --- 0.34423 0.34434 0.34449 0.34567 0.34814 Eigenvalues --- 0.35612 0.37063 0.37436 0.38023 0.38705 Eigenvalues --- 0.39179 0.39994 0.41209 0.41466 0.41917 Eigenvalues --- 0.42492 0.42736 0.46582 0.48496 0.48865 Eigenvalues --- 0.50666 0.51156 0.51225 0.51433 0.51614 Eigenvalues --- 0.51842 0.53019 0.53261 0.55209 0.55948 Eigenvalues --- 0.57975 0.60842 0.61069 0.62576 0.63807 Eigenvalues --- 0.66685 0.69876 0.74009 0.78555 0.81390 Eigenvalues --- 0.83922 0.91761 0.93072 0.94259 0.94882 Eigenvalues --- 0.96297 0.97434 1.00517 1.02075 1.10054 Eigenvalues --- 1.134481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.658 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.76436 0.29631 -0.24275 0.18208 Cosine: 0.958 > 0.710 Length: 0.886 GDIIS step was calculated using 4 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.05047166 RMS(Int)= 0.00048864 Iteration 2 RMS(Cart)= 0.00126089 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11223 0.00017 0.00650 -0.00952 -0.00302 3.10921 R2 3.01327 0.00122 0.00270 -0.00266 0.00004 3.01331 R3 3.01177 -0.00125 -0.00304 0.00292 -0.00012 3.01165 R4 2.80216 -0.00031 -0.00172 0.00186 0.00014 2.80230 R5 3.10789 -0.00200 -0.00905 0.01170 0.00265 3.11055 R6 3.04329 -0.00173 0.00075 -0.00194 -0.00119 3.04210 R7 2.98325 -0.00040 0.00083 -0.00241 -0.00158 2.98167 R8 2.79617 0.00069 0.00100 -0.00158 -0.00058 2.79559 R9 2.74083 -0.00062 -0.00113 0.00039 -0.00075 2.74009 R10 2.70090 -0.00227 -0.00158 0.00086 -0.00072 2.70019 R11 1.87643 0.00067 0.00240 -0.00305 -0.00065 1.87579 R12 1.88482 -0.00001 -0.00079 -0.00181 -0.00259 1.88223 R13 2.69316 0.00048 0.00001 0.00006 0.00007 2.69323 R14 1.85398 -0.00004 -0.00057 0.00073 0.00017 1.85415 R15 2.67008 0.00133 0.00114 0.00060 0.00174 2.67182 R16 1.84587 0.00037 -0.00052 0.00077 0.00025 1.84612 R17 2.69772 0.00037 -0.00002 -0.00014 -0.00016 2.69755 R18 1.83276 -0.00032 -0.00032 0.00030 -0.00002 1.83274 R19 2.67688 0.00043 0.00020 0.00067 0.00087 2.67775 R20 1.83541 0.00045 -0.00037 0.00116 0.00079 1.83619 R21 2.71297 -0.00006 -0.00055 0.00157 0.00102 2.71399 R22 1.83296 0.00008 -0.00001 0.00013 0.00013 1.83309 R23 2.53700 -0.00020 -0.00010 -0.00089 -0.00099 2.53601 R24 1.84529 0.00118 0.00047 -0.00082 -0.00036 1.84493 R25 2.67597 0.00013 0.00041 -0.00049 -0.00007 2.67590 R26 2.69908 0.00021 0.00015 0.00020 0.00034 2.69942 R27 2.69053 0.00004 -0.00058 -0.00022 -0.00081 2.68972 R28 2.70187 0.00132 0.00049 0.00068 0.00116 2.70303 R29 2.27832 -0.00049 -0.00026 0.00029 0.00003 2.27834 R30 2.31204 -0.00004 -0.00021 0.00064 0.00043 2.31247 R31 2.30244 0.00013 0.00001 0.00018 0.00019 2.30263 R32 2.77453 0.00042 -0.00033 0.00004 -0.00028 2.77425 R33 2.64577 0.00013 -0.00006 -0.00131 -0.00138 2.64439 R34 2.61299 0.00040 0.00044 -0.00038 0.00006 2.61304 R35 2.60331 0.00078 0.00059 -0.00072 -0.00013 2.60318 R36 2.67409 -0.00023 -0.00038 -0.00038 -0.00076 2.67333 R37 1.91586 0.00036 0.00014 -0.00056 -0.00042 1.91544 R38 2.85933 0.00002 -0.00004 0.00049 0.00046 2.85978 R39 2.06790 0.00005 0.00035 -0.00032 0.00004 2.06794 R40 2.06713 0.00018 0.00028 -0.00014 0.00013 2.06726 R41 2.89984 0.00032 0.00158 -0.00354 -0.00197 2.89787 R42 2.06736 0.00013 0.00063 -0.00123 -0.00060 2.06676 R43 2.92528 -0.00046 -0.00081 -0.00110 -0.00190 2.92338 R44 2.06832 -0.00011 0.00008 -0.00001 0.00007 2.06840 R45 2.90432 0.00016 -0.00010 0.00016 0.00006 2.90438 R46 2.07697 -0.00003 0.00002 -0.00035 -0.00033 2.07664 R47 2.91097 0.00001 0.00060 -0.00120 -0.00059 2.91038 R48 2.06906 -0.00058 -0.00038 -0.00103 -0.00141 2.06765 R49 2.92852 -0.00053 -0.00090 -0.00117 -0.00208 2.92644 R50 2.07325 -0.00020 -0.00034 0.00058 0.00024 2.07349 R51 2.06087 -0.00005 -0.00017 0.00063 0.00046 2.06132 R52 2.89908 -0.00036 -0.00092 0.00098 0.00007 2.89915 R53 2.07667 -0.00005 -0.00015 0.00007 -0.00009 2.07658 R54 2.90641 -0.00001 -0.00077 0.00190 0.00114 2.90755 R55 2.06779 0.00002 0.00012 -0.00026 -0.00014 2.06765 R56 2.91494 0.00054 0.00083 -0.00073 0.00010 2.91504 R57 2.07534 -0.00016 -0.00005 -0.00015 -0.00020 2.07514 R58 2.74793 0.00039 0.00039 -0.00110 -0.00071 2.74721 R59 2.55040 -0.00027 -0.00023 0.00010 -0.00013 2.55027 R60 2.04842 0.00037 0.00018 -0.00068 -0.00050 2.04792 R61 2.04303 0.00034 0.00019 -0.00057 -0.00038 2.04265 A1 1.72127 -0.00016 -0.00392 0.00350 -0.00041 1.72086 A2 1.82807 -0.00061 -0.00031 -0.00167 -0.00198 1.82610 A3 1.96963 -0.00035 -0.00171 0.00234 0.00064 1.97027 A4 1.86894 0.00056 0.00027 0.00254 0.00283 1.87177 A5 2.01533 -0.00068 -0.00040 -0.00271 -0.00307 2.01226 A6 2.02756 0.00106 0.00468 -0.00293 0.00176 2.02932 A7 1.85098 -0.00280 -0.00120 0.00379 0.00258 1.85356 A8 1.79259 -0.00013 0.00312 -0.00675 -0.00363 1.78897 A9 1.93823 0.00089 0.00177 -0.00302 -0.00126 1.93697 A10 1.85675 0.00171 -0.00145 0.00149 0.00004 1.85680 A11 1.96075 -0.00072 -0.00004 -0.00102 -0.00106 1.95969 A12 2.04765 0.00075 -0.00202 0.00524 0.00323 2.05088 A13 2.14532 0.00514 0.01617 -0.00197 0.01420 2.15952 A14 2.09278 0.00020 -0.00156 0.00421 0.00264 2.09542 A15 2.25815 -0.00245 -0.00550 0.00659 0.00109 2.25924 A16 1.98738 -0.00001 0.00060 -0.00118 -0.00058 1.98680 A17 1.93370 0.00036 0.00091 -0.00278 -0.00187 1.93183 A18 1.87483 0.00114 0.00126 0.00108 0.00235 1.87718 A19 1.83499 0.00129 0.00182 0.00105 0.00287 1.83786 A20 1.89193 -0.00026 -0.00073 -0.00013 -0.00086 1.89107 A21 1.91743 0.00023 -0.00131 0.00240 0.00109 1.91852 A22 1.90455 0.00032 -0.00001 0.00007 0.00006 1.90461 A23 1.88461 0.00019 0.00069 0.00036 0.00105 1.88566 A24 1.94104 -0.00027 -0.00118 0.00001 -0.00110 1.93995 A25 2.06197 -0.00072 -0.00068 -0.00652 -0.00721 2.05476 A26 2.07960 0.00095 -0.00010 0.00079 0.00070 2.08030 A27 2.09059 -0.00091 -0.00044 -0.00053 -0.00097 2.08962 A28 2.10657 -0.00005 0.00008 0.00013 0.00023 2.10679 A29 2.24647 0.00015 0.00018 -0.00069 -0.00050 2.24598 A30 2.01016 -0.00019 -0.00041 0.00044 0.00002 2.01018 A31 2.02639 0.00003 0.00026 0.00026 0.00051 2.02691 A32 1.89611 -0.00017 0.00009 -0.00061 -0.00052 1.89559 A33 1.90621 0.00033 0.00105 0.00011 0.00117 1.90738 A34 1.90227 0.00010 0.00091 -0.00011 0.00080 1.90308 A35 1.92057 -0.00043 -0.00161 0.00092 -0.00069 1.91988 A36 1.91465 0.00020 -0.00013 0.00018 0.00005 1.91469 A37 1.92367 -0.00002 -0.00028 -0.00050 -0.00078 1.92289 A38 1.76919 0.00114 -0.00104 0.00751 0.00648 1.77567 A39 1.98402 -0.00033 -0.00219 0.00319 0.00101 1.98503 A40 1.89378 -0.00083 0.00165 -0.00609 -0.00444 1.88934 A41 1.96242 -0.00009 -0.00008 -0.00372 -0.00382 1.95860 A42 1.93953 -0.00004 0.00082 -0.00143 -0.00060 1.93894 A43 1.91078 0.00017 0.00079 0.00068 0.00146 1.91225 A44 1.90666 0.00012 0.00054 0.00030 0.00082 1.90748 A45 1.88113 0.00007 -0.00022 0.00016 -0.00002 1.88111 A46 1.92294 -0.00002 0.00070 -0.00002 0.00067 1.92361 A47 2.03630 0.00018 -0.00029 0.00015 -0.00017 2.03613 A48 1.84250 -0.00033 -0.00045 0.00015 -0.00029 1.84222 A49 1.87279 -0.00003 -0.00023 -0.00076 -0.00099 1.87180 A50 1.91353 0.00042 0.00130 0.00072 0.00202 1.91554 A51 1.85306 0.00003 -0.00084 0.00049 -0.00032 1.85274 A52 1.92006 -0.00020 0.00016 -0.00202 -0.00187 1.91819 A53 1.96123 -0.00028 0.00036 -0.00030 0.00005 1.96127 A54 1.91304 -0.00008 -0.00054 0.00006 -0.00048 1.91255 A55 1.90206 0.00011 -0.00044 0.00100 0.00056 1.90262 A56 1.96877 -0.00051 -0.00081 -0.00026 -0.00107 1.96770 A57 1.96318 0.00089 -0.00062 0.00490 0.00429 1.96747 A58 1.85111 0.00000 -0.00069 0.00191 0.00123 1.85234 A59 1.88957 0.00008 0.00363 -0.00672 -0.00309 1.88648 A60 1.88339 0.00033 -0.00022 0.00183 0.00161 1.88500 A61 1.90534 -0.00083 -0.00150 -0.00155 -0.00305 1.90229 A62 1.87481 -0.00014 -0.00168 -0.00265 -0.00433 1.87048 A63 1.91759 -0.00011 0.00035 0.00001 0.00036 1.91794 A64 1.94349 -0.00019 -0.00032 -0.00006 -0.00036 1.94312 A65 1.80790 0.00029 0.00064 0.00070 0.00136 1.80927 A66 1.95267 -0.00004 0.00016 0.00169 0.00184 1.95451 A67 1.96108 0.00021 0.00080 0.00022 0.00101 1.96209 A68 1.90316 -0.00004 0.00116 -0.00151 -0.00036 1.90280 A69 1.95459 -0.00009 -0.00017 0.00005 -0.00012 1.95447 A70 1.94794 -0.00001 0.00041 -0.00042 -0.00001 1.94793 A71 1.79572 -0.00009 -0.00064 0.00001 -0.00061 1.79511 A72 1.93453 0.00019 0.00003 0.00146 0.00150 1.93602 A73 1.92240 0.00004 -0.00085 0.00046 -0.00040 1.92200 A74 1.93479 -0.00085 -0.00131 -0.00142 -0.00272 1.93206 A75 1.84059 0.00039 0.00095 0.00158 0.00250 1.84309 A76 1.96394 0.00003 0.00037 -0.00103 -0.00065 1.96329 A77 1.92126 0.00037 0.00062 -0.00090 -0.00026 1.92100 A78 1.90153 0.00032 -0.00014 0.00155 0.00139 1.90293 A79 1.90076 -0.00025 -0.00043 0.00019 -0.00023 1.90053 A80 1.84061 0.00030 -0.00089 0.00003 -0.00086 1.83975 A81 1.94194 0.00004 -0.00029 0.00026 -0.00003 1.94191 A82 1.94166 -0.00020 0.00075 -0.00148 -0.00073 1.94094 A83 1.93884 -0.00018 0.00041 0.00202 0.00244 1.94128 A84 1.91560 -0.00017 -0.00103 0.00056 -0.00048 1.91512 A85 1.88561 0.00019 0.00100 -0.00131 -0.00031 1.88530 A86 1.99532 0.00036 -0.00155 0.00329 0.00174 1.99706 A87 1.96638 -0.00102 -0.00041 -0.00382 -0.00423 1.96215 A88 1.81355 0.00003 -0.00148 0.00194 0.00045 1.81400 A89 1.96232 0.00071 0.00218 -0.00171 0.00047 1.96279 A90 1.87853 -0.00015 0.00124 -0.00032 0.00092 1.87945 A91 1.83095 0.00002 -0.00008 0.00095 0.00088 1.83183 A92 2.15035 0.00039 0.00035 -0.00005 0.00029 2.15064 A93 2.00339 -0.00093 -0.00117 -0.00053 -0.00170 2.00168 A94 2.12624 0.00055 0.00102 0.00061 0.00162 2.12787 A95 2.14713 0.00013 0.00008 -0.00024 -0.00017 2.14697 A96 2.13975 0.00009 0.00026 -0.00028 -0.00003 2.13972 A97 1.99618 -0.00021 -0.00032 0.00057 0.00025 1.99643 A98 2.10108 0.00001 0.00012 -0.00030 -0.00019 2.10089 A99 2.21837 0.00005 -0.00010 -0.00016 -0.00026 2.21810 A100 1.96374 -0.00006 -0.00002 0.00046 0.00045 1.96419 A101 2.15765 0.00015 -0.00010 -0.00040 -0.00050 2.15715 A102 1.99942 -0.00020 -0.00021 0.00053 0.00031 1.99973 A103 2.12610 0.00005 0.00031 -0.00013 0.00018 2.12628 A104 2.09532 0.00002 0.00001 -0.00005 -0.00003 2.09529 A105 2.06676 -0.00001 -0.00005 0.00051 0.00046 2.06722 A106 2.12108 -0.00002 0.00004 -0.00046 -0.00042 2.12066 D1 -2.57815 -0.00058 0.02183 -0.02506 -0.00325 -2.58139 D2 -0.65287 -0.00019 0.02074 -0.02161 -0.00087 -0.65374 D3 1.56868 0.00047 0.02531 -0.02501 0.00032 1.56900 D4 -2.71527 -0.00017 -0.01977 0.02595 0.00619 -2.70909 D5 1.67579 0.00040 -0.01805 0.02577 0.00773 1.68352 D6 -0.61244 -0.00101 -0.02448 0.02976 0.00529 -0.60715 D7 0.10562 -0.00051 0.01774 -0.02448 -0.00675 0.09888 D8 1.92189 -0.00073 0.01339 -0.02038 -0.00697 1.91492 D9 -2.07989 -0.00028 0.01707 -0.02425 -0.00719 -2.08709 D10 -1.20511 0.00088 -0.04133 0.05238 0.01104 -1.19407 D11 3.13281 0.00005 -0.04056 0.05208 0.01152 -3.13886 D12 0.92976 -0.00127 -0.04115 0.05178 0.01065 0.94041 D13 -0.50747 0.00064 0.00122 0.00039 0.00162 -0.50585 D14 1.39244 0.00005 0.00364 -0.00501 -0.00137 1.39107 D15 -2.62794 0.00182 -0.00013 0.00222 0.00209 -2.62584 D16 1.49521 -0.00207 0.01063 -0.02413 -0.01350 1.48171 D17 -0.44576 0.00046 0.01122 -0.02611 -0.01490 -0.46066 D18 -2.65743 -0.00060 0.01401 -0.02995 -0.01593 -2.67335 D19 2.83965 -0.00056 -0.00384 -0.00233 -0.00617 2.83348 D20 0.74459 -0.00013 -0.00256 -0.00315 -0.00572 0.73887 D21 -1.35795 -0.00037 -0.00342 -0.00254 -0.00596 -1.36391 D22 -2.81219 0.00076 -0.02397 0.05381 0.02986 -2.78233 D23 -0.70242 0.00121 -0.02577 0.05568 0.02989 -0.67254 D24 1.42785 0.00059 -0.02504 0.05425 0.02921 1.45706 D25 -1.40570 0.00020 0.01405 -0.02019 -0.00614 -1.41185 D26 0.73781 0.00060 0.01778 -0.02555 -0.00777 0.73004 D27 2.81946 0.00009 0.01519 -0.02347 -0.00828 2.81117 D28 -2.35974 -0.00029 -0.02350 0.00658 -0.01694 -2.37668 D29 -0.40438 -0.00007 -0.02346 0.00603 -0.01741 -0.42180 D30 1.77981 -0.00001 -0.02240 0.00628 -0.01611 1.76370 D31 -2.66434 -0.00010 0.02064 -0.02085 -0.00021 -2.66455 D32 1.64324 0.00008 0.02082 -0.02001 0.00081 1.64405 D33 -0.52129 0.00011 0.02176 -0.02033 0.00143 -0.51986 D34 -0.84239 0.00033 -0.04947 0.08060 0.03114 -0.81125 D35 -2.92132 0.00011 -0.05006 0.08149 0.03142 -2.88990 D36 1.29198 0.00015 -0.05034 0.08083 0.03049 1.32247 D37 3.08975 -0.00008 -0.00146 -0.00206 -0.00352 3.08622 D38 -1.08954 -0.00008 -0.00167 0.00053 -0.00114 -1.09068 D39 1.01393 0.00005 -0.00009 -0.00196 -0.00205 1.01188 D40 -3.05057 -0.00006 -0.00757 0.00229 -0.00528 -3.05585 D41 0.00634 0.00010 -0.00500 0.00268 -0.00232 0.00402 D42 -2.32637 -0.00049 -0.00783 0.00212 -0.00572 -2.33208 D43 -0.09795 -0.00014 -0.00798 0.00262 -0.00538 -0.10334 D44 1.94029 -0.00014 -0.00800 0.00178 -0.00622 1.93407 D45 2.51045 -0.00006 0.00838 -0.00300 0.00539 2.51585 D46 0.38786 0.00002 0.00772 -0.00334 0.00440 0.39227 D47 -1.66772 -0.00002 0.00864 -0.00375 0.00489 -1.66282 D48 3.00490 0.00071 -0.00255 0.02583 0.02326 3.02817 D49 0.88002 0.00046 0.00071 0.01929 0.01999 0.90001 D50 -1.26878 0.00034 -0.00087 0.02219 0.02131 -1.24747 D51 -0.77559 -0.00042 -0.00809 0.00255 -0.00554 -0.78113 D52 1.49306 -0.00003 -0.00678 -0.00045 -0.00723 1.48583 D53 -2.81806 -0.00044 -0.00788 0.00004 -0.00783 -2.82589 D54 1.17051 0.00002 0.00043 -0.00456 -0.00412 1.16639 D55 -0.96753 -0.00030 0.00050 -0.00513 -0.00464 -0.97217 D56 -3.04522 -0.00013 0.00128 -0.00436 -0.00308 -3.04830 D57 -1.85034 0.00007 0.00441 -0.00816 -0.00374 -1.85408 D58 2.29480 -0.00025 0.00448 -0.00872 -0.00426 2.29054 D59 0.21711 -0.00008 0.00526 -0.00796 -0.00270 0.21442 D60 0.10957 -0.00015 -0.00299 -0.00578 -0.00877 0.10080 D61 -3.04875 -0.00002 -0.00164 -0.00253 -0.00417 -3.05292 D62 3.12929 -0.00026 -0.00704 -0.00220 -0.00924 3.12005 D63 -0.02903 -0.00014 -0.00570 0.00106 -0.00464 -0.03368 D64 3.05067 0.00016 0.00126 0.00237 0.00363 3.05430 D65 -0.09776 0.00013 0.00089 0.00279 0.00368 -0.09409 D66 0.03172 0.00014 0.00532 -0.00133 0.00399 0.03571 D67 -3.11672 0.00011 0.00495 -0.00091 0.00403 -3.11268 D68 -3.13789 0.00014 0.00223 0.00367 0.00589 -3.13200 D69 0.02035 0.00001 0.00089 0.00043 0.00132 0.02167 D70 -0.01635 0.00017 0.00423 0.00411 0.00834 -0.00801 D71 -3.14129 0.00004 0.00289 0.00087 0.00376 -3.13753 D72 3.12935 0.00011 0.00365 -0.00231 0.00134 3.13069 D73 -0.01059 0.00011 0.00418 -0.00155 0.00263 -0.00796 D74 0.00796 0.00009 0.00164 -0.00276 -0.00112 0.00684 D75 -3.13197 0.00009 0.00217 -0.00201 0.00017 -3.13180 D76 1.22898 -0.00019 -0.01053 -0.02354 -0.03408 1.19490 D77 -2.99791 -0.00005 -0.01050 -0.02264 -0.03314 -3.03105 D78 -0.88029 -0.00015 -0.01120 -0.02153 -0.03273 -0.91302 D79 -2.96809 -0.00015 -0.01015 -0.02322 -0.03338 -3.00148 D80 -0.91180 -0.00001 -0.01012 -0.02233 -0.03244 -0.94424 D81 1.20582 -0.00011 -0.01082 -0.02122 -0.03204 1.17378 D82 -0.84885 -0.00032 -0.01161 -0.02314 -0.03477 -0.88362 D83 1.20744 -0.00019 -0.01158 -0.02225 -0.03382 1.17362 D84 -2.95812 -0.00028 -0.01228 -0.02114 -0.03342 -2.99154 D85 -0.79379 -0.00076 0.01080 -0.03448 -0.02367 -0.81746 D86 -2.97787 -0.00161 0.00944 -0.03560 -0.02616 -3.00404 D87 1.24519 -0.00084 0.00936 -0.03112 -0.02176 1.22343 D88 1.20375 0.00042 0.00801 -0.02533 -0.01733 1.18642 D89 -0.98034 -0.00043 0.00666 -0.02646 -0.01982 -1.00016 D90 -3.04046 0.00033 0.00657 -0.02198 -0.01541 -3.05588 D91 -2.91461 0.00042 0.00960 -0.02931 -0.01971 -2.93432 D92 1.18449 -0.00043 0.00824 -0.03043 -0.02220 1.16229 D93 -0.87564 0.00034 0.00816 -0.02595 -0.01780 -0.89343 D94 1.80264 0.00007 0.00479 -0.00174 0.00305 1.80569 D95 -0.22631 0.00012 0.00480 -0.00095 0.00385 -0.22246 D96 -2.34259 -0.00030 0.00337 -0.00254 0.00082 -2.34177 D97 -2.32928 0.00040 0.00512 -0.00112 0.00400 -2.32528 D98 1.92496 0.00045 0.00514 -0.00033 0.00480 1.92976 D99 -0.19133 0.00004 0.00370 -0.00192 0.00178 -0.18955 D100 -0.26800 0.00007 0.00420 -0.00139 0.00281 -0.26520 D101 -2.29695 0.00012 0.00422 -0.00061 0.00360 -2.29334 D102 1.86996 -0.00029 0.00279 -0.00220 0.00058 1.87054 D103 -2.58434 0.00022 -0.00424 0.00324 -0.00099 -2.58534 D104 -0.50681 0.00005 -0.00424 0.00262 -0.00161 -0.50842 D105 1.54777 0.00014 -0.00557 0.00384 -0.00173 1.54604 D106 1.60706 -0.00015 -0.00550 0.00222 -0.00328 1.60378 D107 -2.59860 -0.00032 -0.00550 0.00160 -0.00389 -2.60249 D108 -0.54402 -0.00023 -0.00683 0.00282 -0.00401 -0.54803 D109 -0.51684 0.00005 -0.00474 0.00165 -0.00309 -0.51992 D110 1.56070 -0.00011 -0.00474 0.00103 -0.00370 1.55699 D111 -2.66791 -0.00003 -0.00607 0.00225 -0.00382 -2.67173 D112 3.08957 -0.00027 -0.00967 0.01183 0.00215 3.09172 D113 -1.16394 -0.00007 -0.00892 0.01236 0.00343 -1.16051 D114 0.91925 0.00004 -0.00916 0.01301 0.00385 0.92310 D115 -1.00623 -0.00024 -0.00844 0.00993 0.00147 -1.00475 D116 1.02345 -0.00005 -0.00769 0.01047 0.00276 1.02621 D117 3.10664 0.00007 -0.00793 0.01111 0.00317 3.10981 D118 1.03984 -0.00027 -0.00749 0.00749 -0.00000 1.03983 D119 3.06951 -0.00007 -0.00675 0.00803 0.00128 3.07079 D120 -1.13049 0.00004 -0.00698 0.00867 0.00170 -1.12879 D121 0.47732 -0.00017 0.00210 -0.00004 0.00206 0.47938 D122 -1.56401 -0.00003 0.00118 0.00170 0.00289 -1.56112 D123 2.65606 -0.00022 0.00188 -0.00021 0.00166 2.65772 D124 2.47583 -0.00023 0.00066 -0.00273 -0.00206 2.47377 D125 0.43451 -0.00009 -0.00027 -0.00098 -0.00124 0.43327 D126 -1.62861 -0.00028 0.00043 -0.00290 -0.00246 -1.63107 D127 -1.69674 0.00001 0.00167 -0.00014 0.00154 -1.69520 D128 2.54512 0.00015 0.00075 0.00161 0.00236 2.54748 D129 0.48200 -0.00004 0.00145 -0.00031 0.00114 0.48314 D130 -3.02242 -0.00004 0.00022 0.00929 0.00951 -3.01291 D131 1.15485 -0.00017 0.00090 0.00785 0.00874 1.16358 D132 -0.92932 -0.00019 0.00006 0.00784 0.00790 -0.92142 D133 1.17287 0.00055 0.00090 0.01053 0.01143 1.18431 D134 -0.93305 0.00041 0.00158 0.00909 0.01066 -0.92239 D135 -3.01722 0.00040 0.00075 0.00909 0.00983 -3.00739 D136 -0.91079 0.00009 0.00097 0.00907 0.01003 -0.90076 D137 -3.01671 -0.00005 0.00164 0.00763 0.00926 -3.00745 D138 1.18231 -0.00006 0.00081 0.00762 0.00842 1.19073 D139 -1.25953 -0.00036 0.00775 -0.01660 -0.00885 -1.26838 D140 2.75300 0.00010 0.00772 -0.01255 -0.00484 2.74816 D141 0.74521 -0.00022 0.00586 -0.01258 -0.00672 0.73849 D142 0.78547 -0.00007 0.00671 -0.01511 -0.00839 0.77707 D143 -1.48519 0.00039 0.00668 -0.01107 -0.00438 -1.48957 D144 2.79021 0.00007 0.00482 -0.01109 -0.00626 2.78395 D145 2.88747 -0.00026 0.00633 -0.01404 -0.00771 2.87976 D146 0.61682 0.00020 0.00630 -0.00999 -0.00370 0.61312 D147 -1.39097 -0.00012 0.00443 -0.01002 -0.00558 -1.39655 D148 0.19710 -0.00017 0.00509 0.00156 0.00664 0.20374 D149 -3.02788 -0.00002 0.00758 0.00191 0.00949 -3.01839 D150 2.48247 0.00006 0.00451 0.00118 0.00569 2.48817 D151 -0.74251 0.00021 0.00701 0.00153 0.00854 -0.73397 D152 -1.76427 0.00025 0.00706 0.00050 0.00756 -1.75671 D153 1.29393 0.00040 0.00955 0.00085 0.01041 1.30434 D154 -3.13034 -0.00011 -0.00411 0.00207 -0.00203 -3.13237 D155 0.00434 -0.00014 -0.00423 0.00244 -0.00178 0.00255 D156 0.00946 -0.00011 -0.00469 0.00126 -0.00343 0.00603 D157 -3.13905 -0.00014 -0.00480 0.00163 -0.00318 3.14096 D158 -0.02097 -0.00000 0.00037 0.00005 0.00042 -0.02054 D159 3.12777 0.00002 0.00049 -0.00033 0.00016 3.12793 D160 3.12795 0.00003 0.00077 -0.00040 0.00037 3.12832 D161 -0.00650 0.00006 0.00090 -0.00078 0.00011 -0.00639 Item Value Threshold Converged? Maximum Force 0.005135 0.002500 NO RMS Force 0.000595 0.001667 YES Maximum Displacement 0.225002 0.010000 NO RMS Displacement 0.050516 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.416440 -0.687923 0.548374 2 15 0 2.282376 -2.435090 -0.826401 3 8 0 1.198498 -1.196442 -0.806946 4 8 0 -0.951256 -0.222077 -0.126212 5 8 0 3.568250 -1.919650 -0.006439 6 8 0 0.110971 -2.023841 1.361936 7 8 0 2.713507 -2.487835 -2.343274 8 8 0 4.415581 -0.402478 -2.273520 9 8 0 -4.829375 3.140986 -1.914708 10 8 0 -2.874660 3.738563 -0.243559 11 8 0 4.169193 2.258571 0.283831 12 8 0 6.752902 0.799292 -1.715736 13 8 0 5.543138 0.254162 2.956269 14 8 0 -3.694086 0.340142 -0.865088 15 8 0 5.419873 -0.832994 0.528146 16 8 0 1.155722 0.370418 1.278036 17 8 0 1.697033 -3.660403 -0.239459 18 8 0 6.771750 2.001406 2.274246 19 8 0 -5.266641 0.753469 1.683527 20 8 0 -8.576919 -2.388275 1.486901 21 7 0 -5.989272 0.101436 -0.407930 22 7 0 -6.925652 -0.806880 1.527490 23 6 0 -1.776592 0.778791 0.521521 24 6 0 4.066842 -0.590798 0.158631 25 6 0 -4.971286 0.907647 -1.092732 26 6 0 -2.743316 1.341059 -0.498024 27 6 0 3.956167 0.271336 -1.104722 28 6 0 -4.898108 2.404667 -0.709666 29 6 0 -3.557176 2.521170 0.056167 30 6 0 4.702711 1.593738 -0.848093 31 6 0 6.171441 1.311300 -0.506453 32 6 0 6.290613 0.295954 0.643414 33 6 0 6.206658 0.964534 2.031029 34 6 0 -6.002473 0.063397 0.990844 35 6 0 -7.825899 -1.666246 0.854938 36 6 0 -6.824515 -0.718178 -1.144569 37 6 0 -7.719307 -1.563436 -0.591261 38 1 0 0.511316 -2.838519 0.960284 39 1 0 3.446110 -1.837574 -2.523640 40 1 0 5.394448 -0.336740 -2.287515 41 1 0 -4.142041 3.818643 -1.763923 42 1 0 -3.111954 4.395319 0.429465 43 1 0 3.198726 2.266679 0.236148 44 1 0 7.700511 0.648310 -1.573632 45 1 0 5.241445 -0.576254 2.540880 46 1 0 -6.947952 -0.841200 2.540271 47 1 0 -1.137571 1.577013 0.911392 48 1 0 -2.333232 0.308657 1.337516 49 1 0 3.514688 -0.116733 0.975045 50 1 0 -5.223546 0.856865 -2.156603 51 1 0 -2.189041 1.674303 -1.386468 52 1 0 2.897165 0.487480 -1.274907 53 1 0 -5.756267 2.715228 -0.100520 54 1 0 -3.726127 2.408737 1.127927 55 1 0 4.660995 2.210838 -1.756380 56 1 0 6.662296 2.237396 -0.192471 57 1 0 7.297161 -0.140873 0.599738 58 1 0 -6.712386 -0.627512 -2.218647 59 1 0 -8.364918 -2.180479 -1.200225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1894602 0.0361789 0.0342186 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5003.3709956871 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22081992 A.U. after 12 cycles Convg = 0.4106D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003365232 RMS 0.000530029 Step number 44 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.63D-01 DXMaxT set to 9.93D-01 Eigenvalues --- 0.00093 0.00241 0.00417 0.00482 0.00532 Eigenvalues --- 0.00779 0.00892 0.00997 0.01074 0.01118 Eigenvalues --- 0.01182 0.01312 0.01363 0.01396 0.01521 Eigenvalues --- 0.02039 0.02417 0.02533 0.02606 0.02637 Eigenvalues --- 0.02674 0.02745 0.02795 0.02832 0.03127 Eigenvalues --- 0.03216 0.03298 0.03501 0.03545 0.03729 Eigenvalues --- 0.03818 0.04311 0.04398 0.04620 0.04846 Eigenvalues --- 0.04916 0.05055 0.05125 0.05216 0.05390 Eigenvalues --- 0.05487 0.05514 0.05666 0.05736 0.05821 Eigenvalues --- 0.05860 0.05963 0.06176 0.06301 0.06386 Eigenvalues --- 0.06642 0.06767 0.07028 0.07208 0.07607 Eigenvalues --- 0.07634 0.07900 0.08194 0.08625 0.09033 Eigenvalues --- 0.10577 0.10983 0.11376 0.11628 0.12760 Eigenvalues --- 0.13325 0.13908 0.14824 0.15223 0.15469 Eigenvalues --- 0.15653 0.15794 0.15951 0.15997 0.16014 Eigenvalues --- 0.16032 0.16063 0.16159 0.16296 0.16306 Eigenvalues --- 0.16497 0.16648 0.16813 0.17185 0.17258 Eigenvalues --- 0.18027 0.18534 0.18874 0.19511 0.19959 Eigenvalues --- 0.20511 0.21234 0.21682 0.22045 0.22077 Eigenvalues --- 0.22419 0.23130 0.23619 0.23999 0.24566 Eigenvalues --- 0.24765 0.24867 0.25053 0.25469 0.25581 Eigenvalues --- 0.25991 0.26272 0.26642 0.26984 0.27607 Eigenvalues --- 0.27946 0.28212 0.29600 0.30597 0.33642 Eigenvalues --- 0.33727 0.33957 0.34053 0.34284 0.34321 Eigenvalues --- 0.34419 0.34431 0.34446 0.34473 0.34783 Eigenvalues --- 0.36266 0.37063 0.37480 0.38039 0.38827 Eigenvalues --- 0.39287 0.40013 0.41229 0.41460 0.41745 Eigenvalues --- 0.42230 0.42980 0.46686 0.48496 0.48793 Eigenvalues --- 0.50091 0.51153 0.51219 0.51349 0.51500 Eigenvalues --- 0.51831 0.52065 0.53609 0.54884 0.55466 Eigenvalues --- 0.57503 0.61032 0.61785 0.62018 0.65226 Eigenvalues --- 0.66191 0.71567 0.74136 0.79181 0.81751 Eigenvalues --- 0.84629 0.91720 0.93064 0.94262 0.94813 Eigenvalues --- 0.96296 0.97735 1.00609 1.02811 1.13174 Eigenvalues --- 1.282131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.67721 -0.72317 0.59747 -0.55151 Cosine: 0.904 > 0.710 Length: 0.728 GDIIS step was calculated using 4 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.22770901 RMS(Int)= 0.01342466 Iteration 2 RMS(Cart)= 0.03706809 RMS(Int)= 0.00050373 Iteration 3 RMS(Cart)= 0.00069871 RMS(Int)= 0.00022285 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00022284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10921 -0.00101 -0.00058 -0.02337 -0.02395 3.08527 R2 3.01331 0.00094 0.00120 -0.00556 -0.00435 3.00896 R3 3.01165 -0.00080 0.00030 0.00511 0.00541 3.01706 R4 2.80230 0.00014 -0.00089 0.00526 0.00437 2.80667 R5 3.11055 -0.00334 0.00164 0.02398 0.02562 3.13617 R6 3.04210 -0.00121 -0.00081 -0.00521 -0.00602 3.03608 R7 2.98167 0.00059 -0.00037 -0.00470 -0.00507 2.97661 R8 2.79559 0.00050 -0.00069 -0.00396 -0.00465 2.79095 R9 2.74009 -0.00058 -0.00088 0.00027 -0.00060 2.73948 R10 2.70019 -0.00204 0.00008 -0.00001 0.00007 2.70025 R11 1.87579 0.00022 0.00000 -0.00710 -0.00710 1.86868 R12 1.88223 0.00090 -0.00464 -0.00491 -0.00954 1.87268 R13 2.69323 0.00019 -0.00107 0.00101 -0.00006 2.69316 R14 1.85415 -0.00032 0.00036 0.00062 0.00098 1.85513 R15 2.67182 0.00082 0.00215 0.00290 0.00506 2.67687 R16 1.84612 0.00009 -0.00002 0.00113 0.00111 1.84723 R17 2.69755 0.00059 -0.00027 0.00033 0.00006 2.69762 R18 1.83274 -0.00029 -0.00016 0.00037 0.00021 1.83295 R19 2.67775 0.00023 0.00075 0.00198 0.00273 2.68048 R20 1.83619 0.00048 0.00062 0.00376 0.00438 1.84057 R21 2.71399 -0.00029 0.00160 0.00272 0.00431 2.71830 R22 1.83309 -0.00002 0.00007 0.00020 0.00027 1.83336 R23 2.53601 0.00036 -0.00130 -0.00233 -0.00363 2.53238 R24 1.84493 0.00135 -0.00091 -0.00080 -0.00171 1.84323 R25 2.67590 0.00010 -0.00042 0.00058 0.00016 2.67606 R26 2.69942 -0.00009 0.00144 -0.00096 0.00047 2.69989 R27 2.68972 -0.00011 -0.00099 -0.00162 -0.00271 2.68701 R28 2.70303 0.00141 0.00027 0.00419 0.00459 2.70762 R29 2.27834 -0.00060 0.00006 0.00031 0.00037 2.27872 R30 2.31247 -0.00018 0.00057 0.00107 0.00164 2.31411 R31 2.30263 0.00011 0.00023 0.00033 0.00056 2.30319 R32 2.77425 0.00028 0.00039 -0.00130 -0.00092 2.77333 R33 2.64439 0.00048 -0.00212 -0.00239 -0.00452 2.63988 R34 2.61304 0.00046 0.00011 -0.00007 0.00003 2.61308 R35 2.60318 0.00088 -0.00042 -0.00082 -0.00124 2.60194 R36 2.67333 0.00003 -0.00091 -0.00117 -0.00207 2.67126 R37 1.91544 0.00054 -0.00068 -0.00095 -0.00162 1.91382 R38 2.85978 -0.00027 0.00047 -0.00021 0.00026 2.86004 R39 2.06794 0.00002 0.00025 -0.00068 -0.00043 2.06751 R40 2.06726 0.00020 0.00016 0.00010 0.00027 2.06753 R41 2.89787 0.00034 -0.00251 -0.00924 -0.01212 2.88575 R42 2.06676 0.00023 -0.00096 -0.00305 -0.00401 2.06275 R43 2.92338 -0.00015 -0.00218 -0.00305 -0.00522 2.91816 R44 2.06840 -0.00016 0.00008 -0.00016 -0.00007 2.06833 R45 2.90438 0.00010 -0.00045 0.00011 -0.00035 2.90403 R46 2.07664 0.00009 -0.00067 -0.00040 -0.00107 2.07557 R47 2.91038 -0.00013 -0.00030 -0.00303 -0.00344 2.90694 R48 2.06765 -0.00046 -0.00072 -0.00497 -0.00569 2.06196 R49 2.92644 -0.00015 -0.00238 -0.00385 -0.00622 2.92022 R50 2.07349 -0.00024 0.00074 0.00055 0.00129 2.07478 R51 2.06132 -0.00014 -0.00014 0.00097 0.00083 2.06216 R52 2.89915 -0.00046 -0.00043 0.00099 0.00064 2.89979 R53 2.07658 -0.00004 -0.00012 0.00025 0.00012 2.07671 R54 2.90755 -0.00015 0.00085 0.00412 0.00534 2.91290 R55 2.06765 0.00009 -0.00031 -0.00024 -0.00055 2.06710 R56 2.91504 0.00083 0.00018 0.00050 0.00068 2.91571 R57 2.07514 -0.00014 -0.00019 -0.00061 -0.00080 2.07435 R58 2.74721 0.00072 -0.00129 -0.00178 -0.00307 2.74414 R59 2.55027 -0.00013 -0.00003 -0.00013 -0.00017 2.55010 R60 2.04792 0.00054 -0.00079 -0.00117 -0.00196 2.04597 R61 2.04265 0.00048 -0.00057 -0.00093 -0.00150 2.04115 A1 1.72086 0.00081 -0.00361 0.01062 0.00702 1.72788 A2 1.82610 -0.00140 0.00093 -0.00663 -0.00571 1.82039 A3 1.97027 -0.00051 0.00121 0.00263 0.00385 1.97412 A4 1.87177 0.00021 0.00020 0.01085 0.01106 1.88283 A5 2.01226 -0.00027 -0.00315 -0.00890 -0.01205 2.00021 A6 2.02932 0.00102 0.00362 -0.00577 -0.00216 2.02716 A7 1.85356 -0.00337 0.00844 0.01177 0.02025 1.87381 A8 1.78897 0.00029 -0.00341 -0.02110 -0.02449 1.76447 A9 1.93697 0.00057 -0.00089 -0.00981 -0.01068 1.92629 A10 1.85680 0.00225 -0.00270 0.00624 0.00366 1.86045 A11 1.95969 -0.00090 -0.00053 -0.00698 -0.00753 1.95216 A12 2.05088 0.00084 -0.00012 0.01915 0.01891 2.06979 A13 2.15952 0.00106 0.03019 0.00693 0.03712 2.19664 A14 2.09542 -0.00022 0.00237 0.01274 0.01511 2.11053 A15 2.25924 -0.00141 0.00386 0.01862 0.02248 2.28172 A16 1.98680 -0.00017 -0.00071 0.00037 -0.00034 1.98646 A17 1.93183 0.00093 0.00037 -0.01078 -0.01041 1.92142 A18 1.87718 0.00046 0.00298 0.00327 0.00625 1.88344 A19 1.83786 0.00058 0.00217 0.00492 0.00709 1.84495 A20 1.89107 -0.00008 -0.00108 -0.00165 -0.00273 1.88833 A21 1.91852 0.00026 -0.00004 0.00758 0.00754 1.92606 A22 1.90461 0.00017 -0.00063 -0.00005 -0.00069 1.90392 A23 1.88566 -0.00004 0.00073 -0.00005 0.00067 1.88633 A24 1.93995 -0.00030 0.00009 -0.00280 -0.00278 1.93716 A25 2.05476 -0.00056 -0.00734 -0.02150 -0.03013 2.02464 A26 2.08030 0.00018 0.00180 0.00085 0.00265 2.08294 A27 2.08962 -0.00024 -0.00154 -0.00116 -0.00271 2.08691 A28 2.10679 0.00005 -0.00021 0.00070 0.00047 2.10727 A29 2.24598 0.00020 -0.00059 -0.00113 -0.00174 2.24424 A30 2.01018 -0.00019 0.00014 0.00043 0.00057 2.01075 A31 2.02691 -0.00001 0.00054 0.00071 0.00124 2.02815 A32 1.89559 0.00005 -0.00187 -0.00105 -0.00292 1.89267 A33 1.90738 0.00019 0.00116 0.00296 0.00412 1.91150 A34 1.90308 -0.00001 0.00180 -0.00040 0.00139 1.90447 A35 1.91988 -0.00051 0.00039 -0.00101 -0.00062 1.91927 A36 1.91469 0.00023 -0.00081 0.00113 0.00032 1.91502 A37 1.92289 0.00006 -0.00067 -0.00161 -0.00228 1.92062 A38 1.77567 0.00027 0.00513 0.01759 0.02340 1.79908 A39 1.98503 0.00067 0.00025 0.00759 0.00858 1.99361 A40 1.88934 -0.00077 -0.00380 -0.01519 -0.01922 1.87012 A41 1.95860 -0.00010 -0.00313 -0.01330 -0.01822 1.94037 A42 1.93894 0.00017 -0.00070 -0.00059 -0.00068 1.93825 A43 1.91225 -0.00022 0.00222 0.00417 0.00656 1.91881 A44 1.90748 0.00015 0.00254 0.00012 0.00267 1.91015 A45 1.88111 0.00019 -0.00163 0.00004 -0.00162 1.87949 A46 1.92361 -0.00016 0.00047 0.00061 0.00108 1.92469 A47 2.03613 -0.00024 0.00123 -0.00059 0.00065 2.03678 A48 1.84222 -0.00007 -0.00162 0.00126 -0.00037 1.84185 A49 1.87180 0.00012 -0.00103 -0.00137 -0.00240 1.86940 A50 1.91554 -0.00008 0.00131 0.00148 0.00281 1.91835 A51 1.85274 0.00018 -0.00110 -0.00040 -0.00153 1.85120 A52 1.91819 0.00007 -0.00209 -0.00182 -0.00390 1.91429 A53 1.96127 -0.00020 0.00102 -0.00118 -0.00014 1.96113 A54 1.91255 0.00014 -0.00071 0.00092 0.00019 1.91275 A55 1.90262 -0.00010 0.00151 0.00089 0.00240 1.90502 A56 1.96770 -0.00048 -0.00173 -0.00470 -0.00613 1.96157 A57 1.96747 0.00051 0.00390 0.01730 0.02167 1.98914 A58 1.85234 0.00011 0.00198 0.00466 0.00638 1.85871 A59 1.88648 0.00016 -0.00291 -0.01741 -0.02160 1.86488 A60 1.88500 0.00030 0.00088 0.00822 0.00960 1.89460 A61 1.90229 -0.00063 -0.00214 -0.00791 -0.00984 1.89246 A62 1.87048 0.00026 -0.00738 -0.00539 -0.01276 1.85772 A63 1.91794 -0.00014 -0.00034 0.00043 0.00009 1.91804 A64 1.94312 -0.00021 0.00157 -0.00191 -0.00031 1.94281 A65 1.80927 0.00000 0.00186 0.00217 0.00398 1.81325 A66 1.95451 -0.00010 0.00297 0.00306 0.00601 1.96052 A67 1.96209 0.00021 0.00091 0.00159 0.00246 1.96455 A68 1.90280 0.00014 0.00185 -0.00221 -0.00035 1.90245 A69 1.95447 -0.00006 0.00003 0.00068 0.00071 1.95518 A70 1.94793 -0.00005 0.00031 0.00005 0.00035 1.94829 A71 1.79511 -0.00011 -0.00157 -0.00151 -0.00311 1.79200 A72 1.93602 0.00002 -0.00011 0.00281 0.00270 1.93873 A73 1.92200 0.00007 -0.00061 0.00012 -0.00049 1.92151 A74 1.93206 -0.00052 -0.00212 -0.00758 -0.00950 1.92256 A75 1.84309 0.00032 0.00272 0.00440 0.00697 1.85006 A76 1.96329 0.00007 -0.00090 -0.00167 -0.00269 1.96060 A77 1.92100 0.00016 -0.00054 -0.00250 -0.00363 1.91738 A78 1.90293 0.00019 0.00128 0.00549 0.00693 1.90986 A79 1.90053 -0.00022 -0.00043 0.00180 0.00184 1.90237 A80 1.83975 0.00004 -0.00249 0.00006 -0.00208 1.83767 A81 1.94191 0.00004 0.00039 0.00071 0.00135 1.94326 A82 1.94094 -0.00000 -0.00104 -0.00330 -0.00450 1.93643 A83 1.94128 0.00001 0.00299 0.00512 0.00720 1.94848 A84 1.91512 -0.00012 0.00028 0.00071 0.00117 1.91630 A85 1.88530 0.00003 -0.00011 -0.00314 -0.00302 1.88228 A86 1.99706 0.00014 0.00270 0.00662 0.00866 2.00572 A87 1.96215 -0.00047 -0.00532 -0.00989 -0.01487 1.94729 A88 1.81400 -0.00008 0.00049 0.00226 0.00282 1.81682 A89 1.96279 0.00041 -0.00030 -0.00221 -0.00242 1.96037 A90 1.87945 -0.00007 0.00137 0.00043 0.00201 1.88147 A91 1.83183 0.00004 0.00145 0.00354 0.00491 1.83674 A92 2.15064 0.00016 0.00020 -0.00064 -0.00047 2.15017 A93 2.00168 -0.00051 -0.00220 -0.00215 -0.00437 1.99731 A94 2.12787 0.00035 0.00245 0.00293 0.00536 2.13323 A95 2.14697 0.00005 0.00022 -0.00023 -0.00002 2.14694 A96 2.13972 0.00025 -0.00084 -0.00018 -0.00103 2.13869 A97 1.99643 -0.00030 0.00068 0.00044 0.00111 1.99754 A98 2.10089 0.00007 -0.00017 -0.00069 -0.00087 2.10003 A99 2.21810 0.00004 -0.00019 -0.00041 -0.00060 2.21750 A100 1.96419 -0.00011 0.00036 0.00110 0.00145 1.96564 A101 2.15715 0.00011 -0.00040 -0.00114 -0.00156 2.15559 A102 1.99973 -0.00017 0.00037 0.00096 0.00133 2.00107 A103 2.12628 0.00006 0.00004 0.00018 0.00023 2.12651 A104 2.09529 0.00004 -0.00000 -0.00011 -0.00012 2.09517 A105 2.06722 -0.00007 0.00060 0.00106 0.00166 2.06887 A106 2.12066 0.00003 -0.00059 -0.00095 -0.00153 2.11913 D1 -2.58139 0.00015 0.02846 -0.06305 -0.03458 -2.61597 D2 -0.65374 0.00028 0.02772 -0.04965 -0.02194 -0.67568 D3 1.56900 0.00021 0.03374 -0.06008 -0.02634 1.54266 D4 -2.70909 -0.00049 -0.01103 0.07324 0.06224 -2.64685 D5 1.68352 0.00066 -0.01077 0.07355 0.06276 1.74627 D6 -0.60715 -0.00071 -0.01331 0.07912 0.06580 -0.54135 D7 0.09888 -0.00110 0.01612 -0.08790 -0.07178 0.02710 D8 1.91492 -0.00067 0.01257 -0.07498 -0.06242 1.85250 D9 -2.08709 -0.00001 0.01136 -0.08223 -0.07087 -2.15795 D10 -1.19407 0.00160 -0.04175 0.19568 0.15383 -1.04023 D11 -3.13886 0.00020 -0.04053 0.19310 0.15282 -2.98604 D12 0.94041 -0.00131 -0.03760 0.18891 0.15116 1.09157 D13 -0.50585 0.00053 -0.00797 0.01688 0.00892 -0.49693 D14 1.39107 0.00039 -0.00939 0.00062 -0.00873 1.38234 D15 -2.62584 0.00258 -0.01201 0.02535 0.01330 -2.61255 D16 1.48171 -0.00221 0.01092 -0.08353 -0.07254 1.40917 D17 -0.46066 0.00058 0.00397 -0.09020 -0.08618 -0.54684 D18 -2.67335 -0.00079 0.00705 -0.10064 -0.09371 -2.76707 D19 2.83348 -0.00051 0.00285 -0.02235 -0.01950 2.81398 D20 0.73887 -0.00003 0.00281 -0.02225 -0.01943 0.71944 D21 -1.36391 -0.00021 0.00183 -0.02184 -0.02001 -1.38392 D22 -2.78233 0.00074 0.02274 0.14914 0.17244 -2.60989 D23 -0.67254 0.00113 0.02235 0.14817 0.17001 -0.50252 D24 1.45706 0.00073 0.02259 0.14753 0.17007 1.62713 D25 -1.41185 0.00026 -0.00540 -0.03827 -0.04305 -1.45490 D26 0.73004 0.00050 -0.00759 -0.05172 -0.05997 0.67007 D27 2.81117 0.00009 -0.00677 -0.04862 -0.05535 2.75583 D28 -2.37668 -0.00005 -0.03706 0.00676 -0.03031 -2.40698 D29 -0.42180 0.00002 -0.03890 0.00672 -0.03216 -0.45395 D30 1.76370 0.00003 -0.03684 0.00772 -0.02914 1.73456 D31 -2.66455 0.00002 0.01638 -0.03136 -0.01499 -2.67954 D32 1.64405 0.00011 0.01718 -0.02860 -0.01141 1.63264 D33 -0.51986 0.00010 0.01773 -0.02931 -0.01158 -0.53143 D34 -0.81125 0.00036 0.01458 0.22636 0.24059 -0.57066 D35 -2.88990 0.00025 0.01474 0.23076 0.24589 -2.64402 D36 1.32247 0.00028 0.01405 0.22675 0.24077 1.56324 D37 3.08622 -0.00012 -0.00542 -0.01295 -0.01800 3.06822 D38 -1.09068 -0.00006 -0.00313 -0.00634 -0.00984 -1.10052 D39 1.01188 0.00000 -0.00371 -0.01209 -0.01581 0.99607 D40 -3.05585 0.00014 -0.01215 0.00006 -0.01208 -3.06793 D41 0.00402 0.00016 -0.00648 0.00209 -0.00440 -0.00039 D42 -2.33208 -0.00001 -0.00190 -0.01332 -0.01521 -2.34729 D43 -0.10334 -0.00008 0.00025 -0.01395 -0.01371 -0.11704 D44 1.93407 0.00008 -0.00167 -0.01524 -0.01692 1.91715 D45 2.51585 -0.00007 0.00369 0.01143 0.01512 2.53097 D46 0.39227 0.00011 0.00239 0.01226 0.01464 0.40690 D47 -1.66282 0.00010 0.00232 0.01236 0.01467 -1.64815 D48 3.02817 0.00111 0.02058 0.07539 0.09554 3.12370 D49 0.90001 0.00020 0.01870 0.06225 0.08036 0.98038 D50 -1.24747 0.00044 0.01861 0.06691 0.08543 -1.16204 D51 -0.78113 -0.00026 -0.00347 -0.00566 -0.00872 -0.78985 D52 1.48583 0.00001 -0.00640 -0.01201 -0.01817 1.46766 D53 -2.82589 -0.00020 -0.00678 -0.01101 -0.01749 -2.84338 D54 1.16639 0.00014 0.00150 -0.01013 -0.00864 1.15775 D55 -0.97217 -0.00005 0.00071 -0.00985 -0.00914 -0.98131 D56 -3.04830 -0.00001 0.00245 -0.00867 -0.00621 -3.05451 D57 -1.85408 0.00014 0.00113 -0.01372 -0.01259 -1.86667 D58 2.29054 -0.00005 0.00034 -0.01344 -0.01309 2.27745 D59 0.21442 -0.00001 0.00209 -0.01226 -0.01017 0.20425 D60 0.10080 0.00009 -0.01113 -0.01180 -0.02294 0.07787 D61 -3.05292 -0.00010 -0.00732 -0.00940 -0.01674 -3.06966 D62 3.12005 0.00007 -0.01086 -0.00830 -0.01916 3.10089 D63 -0.03368 -0.00012 -0.00705 -0.00591 -0.01296 -0.04663 D64 3.05430 0.00011 0.00594 0.00703 0.01295 3.06725 D65 -0.09409 0.00009 0.00649 0.00708 0.01356 -0.08053 D66 0.03571 0.00009 0.00542 0.00337 0.00879 0.04449 D67 -3.11268 0.00008 0.00598 0.00342 0.00940 -3.10329 D68 -3.13200 -0.00012 0.00601 0.00771 0.01370 -3.11830 D69 0.02167 0.00007 0.00220 0.00533 0.00752 0.02919 D70 -0.00801 -0.00012 0.01168 0.00869 0.02036 0.01235 D71 -3.13753 0.00007 0.00787 0.00631 0.01418 -3.12335 D72 3.13069 0.00010 0.00255 -0.00293 -0.00038 3.13031 D73 -0.00796 0.00003 0.00418 -0.00172 0.00247 -0.00549 D74 0.00684 0.00009 -0.00317 -0.00392 -0.00709 -0.00025 D75 -3.13180 0.00002 -0.00153 -0.00271 -0.00424 -3.13604 D76 1.19490 0.00011 -0.03464 -0.05829 -0.09292 1.10198 D77 -3.03105 0.00015 -0.03452 -0.05855 -0.09308 -3.12413 D78 -0.91302 -0.00002 -0.03243 -0.05756 -0.08999 -1.00301 D79 -3.00148 0.00007 -0.03413 -0.05592 -0.09004 -3.09152 D80 -0.94424 0.00011 -0.03401 -0.05618 -0.09020 -1.03445 D81 1.17378 -0.00006 -0.03192 -0.05519 -0.08711 1.08667 D82 -0.88362 -0.00005 -0.03522 -0.05784 -0.09305 -0.97667 D83 1.17362 -0.00000 -0.03510 -0.05810 -0.09321 1.08040 D84 -2.99154 -0.00017 -0.03301 -0.05711 -0.09012 -3.08166 D85 -0.81746 -0.00058 -0.02273 -0.08681 -0.10952 -0.92698 D86 -3.00404 -0.00103 -0.02436 -0.09288 -0.11721 -3.12124 D87 1.22343 -0.00054 -0.02073 -0.07858 -0.09914 1.12429 D88 1.18642 0.00013 -0.01814 -0.06841 -0.08653 1.09989 D89 -1.00016 -0.00032 -0.01977 -0.07448 -0.09422 -1.09437 D90 -3.05588 0.00018 -0.01614 -0.06018 -0.07615 -3.13202 D91 -2.93432 0.00012 -0.01962 -0.07547 -0.09539 -3.02971 D92 1.16229 -0.00033 -0.02125 -0.08154 -0.10308 1.05921 D93 -0.89343 0.00016 -0.01762 -0.06724 -0.08501 -0.97844 D94 1.80569 -0.00003 -0.00567 0.00862 0.00297 1.80865 D95 -0.22246 0.00002 -0.00301 0.00941 0.00642 -0.21604 D96 -2.34177 -0.00018 -0.00681 0.00452 -0.00230 -2.34407 D97 -2.32528 0.00015 -0.00273 0.00839 0.00566 -2.31961 D98 1.92976 0.00020 -0.00008 0.00918 0.00911 1.93887 D99 -0.18955 -0.00001 -0.00387 0.00429 0.00040 -0.18915 D100 -0.26520 -0.00000 -0.00480 0.00862 0.00383 -0.26136 D101 -2.29334 0.00005 -0.00214 0.00941 0.00728 -2.28606 D102 1.87054 -0.00016 -0.00594 0.00452 -0.00144 1.86910 D103 -2.58534 -0.00006 -0.00368 -0.00455 -0.00822 -2.59356 D104 -0.50842 -0.00013 -0.00363 -0.00556 -0.00918 -0.51760 D105 1.54604 -0.00010 -0.00527 -0.00497 -0.01023 1.53581 D106 1.60378 0.00003 -0.00516 -0.00543 -0.01059 1.59319 D107 -2.60249 -0.00003 -0.00511 -0.00644 -0.01155 -2.61404 D108 -0.54803 -0.00001 -0.00675 -0.00585 -0.01260 -0.56062 D109 -0.51992 0.00006 -0.00596 -0.00645 -0.01242 -0.53234 D110 1.55699 -0.00000 -0.00591 -0.00746 -0.01338 1.54362 D111 -2.67173 0.00002 -0.00755 -0.00686 -0.01442 -2.68615 D112 3.09172 -0.00004 0.00244 0.03295 0.03551 3.12723 D113 -1.16051 0.00014 0.00419 0.03232 0.03624 -1.12427 D114 0.92310 0.00009 0.00412 0.03638 0.04055 0.96365 D115 -1.00475 -0.00018 0.00077 0.02599 0.02635 -0.97840 D116 1.02621 0.00000 0.00252 0.02537 0.02708 1.05328 D117 3.10981 -0.00005 0.00246 0.02943 0.03139 3.14120 D118 1.03983 -0.00007 -0.00097 0.02182 0.02083 1.06066 D119 3.07079 0.00011 0.00078 0.02119 0.02156 3.09235 D120 -1.12879 0.00006 0.00071 0.02525 0.02587 -1.10292 D121 0.47938 -0.00016 0.01333 -0.00062 0.01271 0.49209 D122 -1.56112 -0.00024 0.01204 0.00252 0.01457 -1.54656 D123 2.65772 -0.00023 0.01330 0.00003 0.01333 2.67105 D124 2.47377 0.00007 0.00566 -0.00552 0.00014 2.47391 D125 0.43327 -0.00000 0.00437 -0.00237 0.00199 0.43526 D126 -1.63107 0.00001 0.00562 -0.00487 0.00075 -1.63032 D127 -1.69520 0.00006 0.01088 0.00039 0.01127 -1.68393 D128 2.54748 -0.00001 0.00959 0.00353 0.01312 2.56061 D129 0.48314 -0.00000 0.01085 0.00104 0.01189 0.49503 D130 -3.01291 -0.00013 0.01097 0.02183 0.03270 -2.98021 D131 1.16358 -0.00021 0.01039 0.01811 0.02837 1.19195 D132 -0.92142 -0.00017 0.00847 0.01833 0.02680 -0.89463 D133 1.18431 0.00022 0.01220 0.02961 0.04189 1.22620 D134 -0.92239 0.00014 0.01161 0.02589 0.03756 -0.88483 D135 -3.00739 0.00018 0.00970 0.02611 0.03599 -2.97140 D136 -0.90076 0.00002 0.01122 0.02331 0.03448 -0.86628 D137 -3.00745 -0.00006 0.01063 0.01958 0.03015 -2.97731 D138 1.19073 -0.00002 0.00872 0.01980 0.02857 1.21930 D139 -1.26838 -0.00003 -0.00875 -0.03807 -0.04676 -1.31515 D140 2.74816 0.00014 -0.00334 -0.02792 -0.03116 2.71700 D141 0.73849 -0.00010 -0.00578 -0.03127 -0.03701 0.70148 D142 0.77707 0.00006 -0.00972 -0.03427 -0.04388 0.73319 D143 -1.48957 0.00022 -0.00430 -0.02412 -0.02827 -1.51784 D144 2.78395 -0.00001 -0.00674 -0.02748 -0.03412 2.74983 D145 2.87976 -0.00007 -0.00763 -0.03231 -0.04001 2.83975 D146 0.61312 0.00010 -0.00222 -0.02216 -0.02440 0.58872 D147 -1.39655 -0.00014 -0.00466 -0.02552 -0.03025 -1.42680 D148 0.20374 -0.00002 0.00767 0.00982 0.01765 0.22140 D149 -3.01839 -0.00001 0.01314 0.01163 0.02495 -2.99344 D150 2.48817 0.00012 0.00635 0.00821 0.01436 2.50252 D151 -0.73397 0.00013 0.01182 0.01002 0.02165 -0.71232 D152 -1.75671 0.00027 0.00872 0.00972 0.01847 -1.73824 D153 1.30434 0.00028 0.01419 0.01154 0.02576 1.33010 D154 -3.13237 -0.00015 -0.00423 -0.00011 -0.00434 -3.13671 D155 0.00255 -0.00017 -0.00283 0.00059 -0.00224 0.00031 D156 0.00603 -0.00007 -0.00600 -0.00142 -0.00741 -0.00138 D157 3.14096 -0.00009 -0.00460 -0.00072 -0.00531 3.13564 D158 -0.02054 0.00001 0.00169 0.00060 0.00228 -0.01826 D159 3.12793 0.00003 0.00024 -0.00014 0.00011 3.12804 D160 3.12832 0.00003 0.00109 0.00054 0.00163 3.12995 D161 -0.00639 0.00005 -0.00035 -0.00020 -0.00055 -0.00694 Item Value Threshold Converged? Maximum Force 0.003365 0.002500 NO RMS Force 0.000530 0.001667 YES Maximum Displacement 1.125403 0.010000 NO RMS Displacement 0.253033 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.478546 -0.653228 0.425897 2 15 0 2.286535 -2.379360 -1.105716 3 8 0 1.159086 -1.169643 -0.965411 4 8 0 -0.934490 -0.191285 -0.144424 5 8 0 3.564217 -1.947534 -0.232617 6 8 0 0.252671 -1.987311 1.273367 7 8 0 2.703697 -2.231150 -2.617375 8 8 0 4.166724 0.065529 -2.235921 9 8 0 -4.877506 3.116635 -1.844554 10 8 0 -2.912770 3.783461 -0.207235 11 8 0 3.914039 2.027205 0.897123 12 8 0 6.406743 1.471810 -1.614706 13 8 0 5.836692 -0.473083 2.801388 14 8 0 -3.637233 0.361373 -0.823560 15 8 0 5.467843 -0.871443 0.216204 16 8 0 1.257729 0.421404 1.092187 17 8 0 1.719784 -3.665428 -0.651764 18 8 0 6.783346 1.538429 2.523928 19 8 0 -5.155091 0.672904 1.754709 20 8 0 -8.442785 -2.490806 1.574682 21 7 0 -5.918247 0.051227 -0.330036 22 7 0 -6.809101 -0.892916 1.607636 23 6 0 -1.688149 0.866427 0.499621 24 6 0 4.066844 -0.653998 0.107854 25 6 0 -4.935115 0.891088 -1.024218 26 6 0 -2.709794 1.393927 -0.484540 27 6 0 3.754873 0.430264 -0.921223 28 6 0 -4.898187 2.384268 -0.632202 29 6 0 -3.546899 2.542136 0.100661 30 6 0 4.392441 1.731582 -0.405079 31 6 0 5.909844 1.549554 -0.267034 32 6 0 6.259500 0.279781 0.533871 33 6 0 6.299732 0.538563 2.054411 34 6 0 -5.903996 -0.008159 1.065591 35 6 0 -7.708981 -1.753950 0.939044 36 6 0 -6.750230 -0.774040 -1.064081 37 6 0 -7.623309 -1.638477 -0.505954 38 1 0 0.574831 -2.806236 0.822339 39 1 0 3.360199 -1.495782 -2.718786 40 1 0 5.121048 0.278453 -2.323346 41 1 0 -4.228689 3.835044 -1.708717 42 1 0 -3.165751 4.429172 0.470906 43 1 0 2.994028 1.723503 0.997105 44 1 0 7.375421 1.422443 -1.593315 45 1 0 5.559627 -1.190350 2.201258 46 1 0 -6.820026 -0.933056 2.619529 47 1 0 -1.008286 1.669683 0.798911 48 1 0 -2.197626 0.459546 1.378207 49 1 0 3.635841 -0.385273 1.074046 50 1 0 -5.204781 0.842965 -2.083896 51 1 0 -2.200007 1.745672 -1.391598 52 1 0 2.673351 0.568779 -0.962587 53 1 0 -5.752988 2.672503 -0.006360 54 1 0 -3.686661 2.417639 1.175737 55 1 0 4.192958 2.544031 -1.117690 56 1 0 6.339424 2.406824 0.259353 57 1 0 7.281668 -0.016050 0.264431 58 1 0 -6.654692 -0.672090 -2.137706 59 1 0 -8.266665 -2.259094 -1.112259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1885697 0.0369936 0.0350401 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5031.9379632251 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22055916 A.U. after 14 cycles Convg = 0.9318D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010438089 RMS 0.001466019 Step number 45 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.91D-01 RLast= 7.95D-01 DXMaxT set to 4.96D-01 Eigenvalues --- 0.00241 0.00372 0.00423 0.00519 0.00649 Eigenvalues --- 0.00754 0.00799 0.00986 0.01117 0.01132 Eigenvalues --- 0.01183 0.01307 0.01368 0.01456 0.01525 Eigenvalues --- 0.02037 0.02393 0.02508 0.02605 0.02638 Eigenvalues --- 0.02674 0.02745 0.02795 0.02836 0.03118 Eigenvalues --- 0.03240 0.03301 0.03482 0.03547 0.03734 Eigenvalues --- 0.03808 0.04286 0.04371 0.04547 0.04888 Eigenvalues --- 0.04902 0.05084 0.05156 0.05260 0.05398 Eigenvalues --- 0.05513 0.05567 0.05659 0.05740 0.05824 Eigenvalues --- 0.05875 0.06021 0.06244 0.06349 0.06496 Eigenvalues --- 0.06665 0.06775 0.07070 0.07190 0.07633 Eigenvalues --- 0.07674 0.07935 0.08255 0.08612 0.09092 Eigenvalues --- 0.10582 0.11049 0.11596 0.11972 0.12728 Eigenvalues --- 0.13694 0.13920 0.14829 0.15189 0.15360 Eigenvalues --- 0.15687 0.15792 0.15937 0.15996 0.16006 Eigenvalues --- 0.16034 0.16099 0.16152 0.16239 0.16323 Eigenvalues --- 0.16498 0.16610 0.16763 0.17164 0.17427 Eigenvalues --- 0.18127 0.18286 0.18843 0.19739 0.20163 Eigenvalues --- 0.20560 0.21354 0.21607 0.22036 0.22386 Eigenvalues --- 0.22453 0.23262 0.23777 0.24072 0.24599 Eigenvalues --- 0.24861 0.24972 0.25058 0.25539 0.25607 Eigenvalues --- 0.25902 0.26235 0.26558 0.27064 0.27796 Eigenvalues --- 0.28029 0.28198 0.29585 0.30548 0.33641 Eigenvalues --- 0.33719 0.33959 0.34075 0.34282 0.34323 Eigenvalues --- 0.34423 0.34435 0.34451 0.34511 0.34801 Eigenvalues --- 0.36229 0.37060 0.37482 0.38032 0.38758 Eigenvalues --- 0.39293 0.39922 0.41238 0.41459 0.41660 Eigenvalues --- 0.42207 0.42986 0.46658 0.48497 0.48794 Eigenvalues --- 0.49962 0.51140 0.51285 0.51349 0.51496 Eigenvalues --- 0.51827 0.52117 0.53658 0.54825 0.55465 Eigenvalues --- 0.57487 0.61031 0.61689 0.62033 0.65314 Eigenvalues --- 0.66118 0.71714 0.74192 0.79246 0.81898 Eigenvalues --- 0.84643 0.91763 0.93085 0.94262 0.94808 Eigenvalues --- 0.96298 0.97771 1.00654 1.02861 1.13116 Eigenvalues --- 1.293221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.695 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.15785897 RMS(Int)= 0.00453621 Iteration 2 RMS(Cart)= 0.01042107 RMS(Int)= 0.00004329 Iteration 3 RMS(Cart)= 0.00005740 RMS(Int)= 0.00003280 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08527 -0.00066 0.00000 0.01571 0.01571 3.10098 R2 3.00896 -0.00018 0.00000 0.00406 0.00406 3.01302 R3 3.01706 -0.00072 0.00000 -0.00650 -0.00650 3.01056 R4 2.80667 0.00153 0.00000 -0.00239 -0.00239 2.80428 R5 3.13617 -0.00721 0.00000 -0.02108 -0.02108 3.11509 R6 3.03608 -0.00108 0.00000 0.00145 0.00145 3.03754 R7 2.97661 0.00405 0.00000 0.00311 0.00311 2.97972 R8 2.79095 -0.00005 0.00000 0.00344 0.00344 2.79439 R9 2.73948 -0.00011 0.00000 -0.00113 -0.00113 2.73836 R10 2.70025 -0.00222 0.00000 -0.00513 -0.00513 2.69512 R11 1.86868 -0.00086 0.00000 0.00562 0.00562 1.87430 R12 1.87268 0.00354 0.00000 0.00742 0.00742 1.88011 R13 2.69316 0.00011 0.00000 0.00059 0.00059 2.69376 R14 1.85513 -0.00150 0.00000 -0.00255 -0.00255 1.85257 R15 2.67687 -0.00028 0.00000 -0.00040 -0.00040 2.67648 R16 1.84723 -0.00081 0.00000 -0.00090 -0.00090 1.84632 R17 2.69762 0.00065 0.00000 0.00108 0.00108 2.69870 R18 1.83295 -0.00028 0.00000 -0.00068 -0.00068 1.83227 R19 2.68048 -0.00053 0.00000 -0.00078 -0.00078 2.67969 R20 1.84057 0.00328 0.00000 0.00092 0.00092 1.84149 R21 2.71830 -0.00055 0.00000 -0.00356 -0.00356 2.71474 R22 1.83336 -0.00015 0.00000 -0.00028 -0.00028 1.83308 R23 2.53238 0.00292 0.00000 0.00306 0.00306 2.53544 R24 1.84323 0.00238 0.00000 0.00341 0.00341 1.84663 R25 2.67606 0.00015 0.00000 -0.00074 -0.00074 2.67532 R26 2.69989 -0.00079 0.00000 -0.00029 -0.00029 2.69960 R27 2.68701 -0.00075 0.00000 -0.00125 -0.00124 2.68577 R28 2.70762 0.00221 0.00000 0.00241 0.00242 2.71004 R29 2.27872 -0.00114 0.00000 -0.00123 -0.00123 2.27749 R30 2.31411 -0.00077 0.00000 -0.00141 -0.00141 2.31271 R31 2.30319 0.00005 0.00000 -0.00034 -0.00034 2.30285 R32 2.77333 -0.00004 0.00000 0.00232 0.00232 2.77566 R33 2.63988 0.00174 0.00000 0.00376 0.00375 2.64363 R34 2.61308 0.00078 0.00000 0.00109 0.00109 2.61416 R35 2.60194 0.00153 0.00000 0.00268 0.00268 2.60462 R36 2.67126 0.00080 0.00000 0.00099 0.00099 2.67225 R37 1.91382 0.00126 0.00000 0.00210 0.00210 1.91592 R38 2.86004 -0.00038 0.00000 -0.00045 -0.00045 2.85959 R39 2.06751 -0.00007 0.00000 0.00043 0.00043 2.06794 R40 2.06753 0.00019 0.00000 0.00037 0.00037 2.06790 R41 2.88575 0.00326 0.00000 0.01036 0.01035 2.89610 R42 2.06275 0.00010 0.00000 0.00198 0.00198 2.06473 R43 2.91816 0.00089 0.00000 0.00330 0.00330 2.92146 R44 2.06833 -0.00026 0.00000 -0.00049 -0.00049 2.06783 R45 2.90403 0.00025 0.00000 0.00069 0.00069 2.90472 R46 2.07557 0.00044 0.00000 0.00102 0.00102 2.07659 R47 2.90694 -0.00016 0.00000 0.00179 0.00178 2.90872 R48 2.06196 -0.00215 0.00000 -0.00146 -0.00146 2.06050 R49 2.92022 0.00097 0.00000 0.00294 0.00294 2.92316 R50 2.07478 -0.00061 0.00000 -0.00179 -0.00179 2.07299 R51 2.06216 -0.00016 0.00000 -0.00113 -0.00113 2.06103 R52 2.89979 0.00058 0.00000 -0.00075 -0.00076 2.89903 R53 2.07671 -0.00030 0.00000 -0.00060 -0.00060 2.07611 R54 2.91290 -0.00007 0.00000 -0.00215 -0.00213 2.91076 R55 2.06710 0.00023 0.00000 0.00078 0.00078 2.06788 R56 2.91571 0.00153 0.00000 0.00282 0.00282 2.91853 R57 2.07435 -0.00015 0.00000 -0.00018 -0.00018 2.07416 R58 2.74414 0.00200 0.00000 0.00383 0.00383 2.74797 R59 2.55010 0.00015 0.00000 -0.00031 -0.00031 2.54979 R60 2.04597 0.00120 0.00000 0.00253 0.00253 2.04850 R61 2.04115 0.00104 0.00000 0.00212 0.00212 2.04327 A1 1.72788 0.00309 0.00000 -0.00186 -0.00186 1.72602 A2 1.82039 -0.00325 0.00000 0.00038 0.00037 1.82077 A3 1.97412 0.00154 0.00000 -0.00194 -0.00194 1.97218 A4 1.88283 -0.00104 0.00000 -0.00750 -0.00750 1.87533 A5 2.00021 0.00106 0.00000 0.00551 0.00551 2.00573 A6 2.02716 -0.00116 0.00000 0.00395 0.00395 2.03111 A7 1.87381 -0.00636 0.00000 -0.02219 -0.02219 1.85162 A8 1.76447 0.00554 0.00000 0.02268 0.02268 1.78715 A9 1.92629 -0.00230 0.00000 0.00403 0.00399 1.93028 A10 1.86045 0.00043 0.00000 -0.00005 0.00005 1.86050 A11 1.95216 0.00084 0.00000 0.00247 0.00244 1.95460 A12 2.06979 0.00133 0.00000 -0.00767 -0.00774 2.06205 A13 2.19664 -0.01044 0.00000 -0.00288 -0.00288 2.19376 A14 2.11053 -0.00045 0.00000 -0.00732 -0.00732 2.10321 A15 2.28172 -0.00332 0.00000 -0.02007 -0.02007 2.26165 A16 1.98646 -0.00074 0.00000 -0.00147 -0.00147 1.98500 A17 1.92142 0.00133 0.00000 0.01087 0.01087 1.93229 A18 1.88344 -0.00086 0.00000 -0.00184 -0.00184 1.88160 A19 1.84495 -0.00072 0.00000 0.00101 0.00101 1.84596 A20 1.88833 0.00047 0.00000 0.00095 0.00095 1.88928 A21 1.92606 -0.00150 0.00000 -0.00654 -0.00654 1.91951 A22 1.90392 0.00005 0.00000 0.00090 0.00090 1.90483 A23 1.88633 -0.00067 0.00000 -0.00075 -0.00075 1.88559 A24 1.93716 -0.00040 0.00000 0.00086 0.00082 1.93799 A25 2.02464 0.00019 0.00000 0.00208 0.00190 2.02654 A26 2.08294 -0.00178 0.00000 -0.00154 -0.00154 2.08141 A27 2.08691 0.00147 0.00000 0.00152 0.00152 2.08843 A28 2.10727 0.00032 0.00000 -0.00006 -0.00006 2.10721 A29 2.24424 0.00034 0.00000 0.00198 0.00198 2.24621 A30 2.01075 -0.00022 0.00000 -0.00148 -0.00148 2.00928 A31 2.02815 -0.00012 0.00000 -0.00052 -0.00052 2.02763 A32 1.89267 0.00043 0.00000 0.00117 0.00116 1.89383 A33 1.91150 -0.00025 0.00000 -0.00013 -0.00013 1.91137 A34 1.90447 -0.00029 0.00000 -0.00140 -0.00140 1.90306 A35 1.91927 -0.00053 0.00000 -0.00397 -0.00397 1.91530 A36 1.91502 0.00038 0.00000 0.00225 0.00225 1.91727 A37 1.92062 0.00026 0.00000 0.00208 0.00208 1.92270 A38 1.79908 -0.00028 0.00000 -0.00902 -0.00895 1.79013 A39 1.99361 0.00036 0.00000 0.00086 0.00091 1.99452 A40 1.87012 -0.00027 0.00000 0.00867 0.00864 1.87876 A41 1.94037 -0.00118 0.00000 0.00182 0.00165 1.94202 A42 1.93825 -0.00092 0.00000 -0.00261 -0.00255 1.93571 A43 1.91881 0.00210 0.00000 -0.00004 -0.00003 1.91878 A44 1.91015 0.00005 0.00000 0.00059 0.00059 1.91075 A45 1.87949 0.00067 0.00000 0.00153 0.00152 1.88100 A46 1.92469 -0.00053 0.00000 -0.00218 -0.00218 1.92250 A47 2.03678 -0.00117 0.00000 -0.00207 -0.00207 2.03471 A48 1.84185 0.00059 0.00000 -0.00102 -0.00103 1.84082 A49 1.86940 0.00036 0.00000 0.00301 0.00301 1.87241 A50 1.91835 -0.00132 0.00000 -0.00292 -0.00291 1.91544 A51 1.85120 0.00044 0.00000 0.00205 0.00204 1.85324 A52 1.91429 0.00080 0.00000 0.00409 0.00409 1.91838 A53 1.96113 0.00026 0.00000 -0.00089 -0.00089 1.96025 A54 1.91275 0.00053 0.00000 0.00158 0.00158 1.91432 A55 1.90502 -0.00070 0.00000 -0.00379 -0.00379 1.90123 A56 1.96157 -0.00306 0.00000 -0.00582 -0.00576 1.95581 A57 1.98914 0.00070 0.00000 -0.00785 -0.00779 1.98136 A58 1.85871 0.00038 0.00000 -0.00411 -0.00414 1.85457 A59 1.86488 0.00153 0.00000 0.01304 0.01288 1.87776 A60 1.89460 0.00190 0.00000 0.00621 0.00624 1.90084 A61 1.89246 -0.00137 0.00000 -0.00093 -0.00099 1.89147 A62 1.85772 0.00149 0.00000 0.01171 0.01171 1.86943 A63 1.91804 -0.00012 0.00000 -0.00132 -0.00132 1.91672 A64 1.94281 -0.00048 0.00000 -0.00374 -0.00373 1.93908 A65 1.81325 -0.00098 0.00000 -0.00256 -0.00258 1.81068 A66 1.96052 -0.00020 0.00000 -0.00501 -0.00500 1.95552 A67 1.96455 0.00034 0.00000 0.00160 0.00158 1.96613 A68 1.90245 0.00044 0.00000 0.00040 0.00041 1.90285 A69 1.95518 -0.00004 0.00000 0.00019 0.00019 1.95538 A70 1.94829 -0.00010 0.00000 -0.00014 -0.00014 1.94815 A71 1.79200 0.00002 0.00000 0.00087 0.00086 1.79286 A72 1.93873 -0.00041 0.00000 -0.00166 -0.00166 1.93707 A73 1.92151 0.00008 0.00000 0.00036 0.00036 1.92188 A74 1.92256 -0.00024 0.00000 0.00429 0.00428 1.92684 A75 1.85006 0.00286 0.00000 0.00905 0.00904 1.85910 A76 1.96060 -0.00144 0.00000 -0.00380 -0.00380 1.95680 A77 1.91738 -0.00150 0.00000 0.00109 0.00093 1.91830 A78 1.90986 0.00087 0.00000 -0.00312 -0.00309 1.90677 A79 1.90237 -0.00055 0.00000 -0.00724 -0.00717 1.89520 A80 1.83767 -0.00026 0.00000 -0.00219 -0.00213 1.83554 A81 1.94326 -0.00148 0.00000 -0.00443 -0.00439 1.93887 A82 1.93643 0.00084 0.00000 0.00628 0.00625 1.94268 A83 1.94848 0.00180 0.00000 0.00125 0.00108 1.94956 A84 1.91630 -0.00076 0.00000 -0.00414 -0.00409 1.91221 A85 1.88228 -0.00012 0.00000 0.00314 0.00319 1.88547 A86 2.00572 -0.00120 0.00000 -0.00949 -0.00965 1.99606 A87 1.94729 0.00096 0.00000 0.00929 0.00936 1.95665 A88 1.81682 -0.00039 0.00000 -0.00671 -0.00672 1.81010 A89 1.96037 0.00101 0.00000 0.00794 0.00796 1.96834 A90 1.88147 -0.00025 0.00000 -0.00088 -0.00088 1.88059 A91 1.83674 -0.00025 0.00000 -0.00121 -0.00121 1.83552 A92 2.15017 -0.00021 0.00000 0.00061 0.00061 2.15078 A93 1.99731 0.00007 0.00000 0.00086 0.00085 1.99817 A94 2.13323 0.00012 0.00000 -0.00134 -0.00134 2.13189 A95 2.14694 -0.00025 0.00000 0.00007 0.00007 2.14701 A96 2.13869 0.00085 0.00000 0.00158 0.00158 2.14026 A97 1.99754 -0.00060 0.00000 -0.00168 -0.00168 1.99585 A98 2.10003 0.00027 0.00000 0.00103 0.00102 2.10105 A99 2.21750 0.00001 0.00000 0.00040 0.00039 2.21790 A100 1.96564 -0.00028 0.00000 -0.00140 -0.00141 1.96423 A101 2.15559 0.00007 0.00000 0.00111 0.00111 2.15671 A102 2.00107 -0.00021 0.00000 -0.00190 -0.00190 1.99916 A103 2.12651 0.00014 0.00000 0.00080 0.00080 2.12730 A104 2.09517 0.00016 0.00000 0.00020 0.00019 2.09537 A105 2.06887 -0.00031 0.00000 -0.00170 -0.00170 2.06717 A106 2.11913 0.00015 0.00000 0.00149 0.00149 2.12062 D1 -2.61597 0.00131 0.00000 0.02542 0.02542 -2.59055 D2 -0.67568 0.00036 0.00000 0.01690 0.01690 -0.65878 D3 1.54266 -0.00248 0.00000 0.02092 0.02092 1.56358 D4 -2.64685 -0.00226 0.00000 -0.04592 -0.04591 -2.69276 D5 1.74627 0.00034 0.00000 -0.04356 -0.04357 1.70271 D6 -0.54135 0.00198 0.00000 -0.04688 -0.04688 -0.58823 D7 0.02710 -0.00214 0.00000 0.02613 0.02613 0.05323 D8 1.85250 -0.00038 0.00000 0.02162 0.02163 1.87413 D9 -2.15795 -0.00083 0.00000 0.02574 0.02574 -2.13221 D10 -1.04023 -0.00068 0.00000 -0.09709 -0.09718 -1.13742 D11 -2.98604 -0.00132 0.00000 -0.09899 -0.09883 -3.08487 D12 1.09157 -0.00506 0.00000 -0.10572 -0.10578 0.98579 D13 -0.49693 -0.00787 0.00000 -0.02429 -0.02426 -0.52119 D14 1.38234 -0.00407 0.00000 -0.00793 -0.00793 1.37441 D15 -2.61255 -0.00135 0.00000 -0.01617 -0.01620 -2.62874 D16 1.40917 -0.00357 0.00000 0.01365 0.01368 1.42285 D17 -0.54684 0.00103 0.00000 0.02888 0.02888 -0.51796 D18 -2.76707 -0.00159 0.00000 0.03155 0.03152 -2.73554 D19 2.81398 -0.00037 0.00000 -0.00494 -0.00494 2.80904 D20 0.71944 0.00017 0.00000 -0.00075 -0.00075 0.71869 D21 -1.38392 0.00018 0.00000 -0.00236 -0.00236 -1.38628 D22 -2.60989 -0.00340 0.00000 -0.07581 -0.07576 -2.68565 D23 -0.50252 -0.00483 0.00000 -0.07909 -0.07916 -0.58168 D24 1.62713 -0.00212 0.00000 -0.07231 -0.07229 1.55484 D25 -1.45490 0.00042 0.00000 0.03499 0.03505 -1.41984 D26 0.67007 0.00061 0.00000 0.04188 0.04182 0.71190 D27 2.75583 -0.00041 0.00000 0.03330 0.03329 2.78911 D28 -2.40698 0.00043 0.00000 0.00495 0.00495 -2.40203 D29 -0.45395 -0.00000 0.00000 0.00732 0.00732 -0.44663 D30 1.73456 -0.00000 0.00000 0.00572 0.00572 1.74027 D31 -2.67954 0.00035 0.00000 0.01032 0.01031 -2.66922 D32 1.63264 0.00009 0.00000 0.00892 0.00893 1.64156 D33 -0.53143 0.00008 0.00000 0.00841 0.00841 -0.52302 D34 -0.57066 -0.00120 0.00000 -0.11857 -0.11861 -0.68927 D35 -2.64402 -0.00093 0.00000 -0.12736 -0.12731 -2.77133 D36 1.56324 -0.00126 0.00000 -0.12214 -0.12214 1.44110 D37 3.06822 -0.00072 0.00000 0.00060 0.00067 3.06889 D38 -1.10052 0.00048 0.00000 -0.00170 -0.00177 -1.10229 D39 0.99607 -0.00010 0.00000 0.00354 0.00354 0.99961 D40 -3.06793 0.00066 0.00000 0.00940 0.00940 -3.05852 D41 -0.00039 0.00036 0.00000 0.01116 0.01116 0.01077 D42 -2.34729 0.00111 0.00000 0.01401 0.01401 -2.33328 D43 -0.11704 0.00013 0.00000 0.01286 0.01287 -0.10417 D44 1.91715 0.00066 0.00000 0.01615 0.01615 1.93330 D45 2.53097 0.00006 0.00000 -0.01298 -0.01298 2.51799 D46 0.40690 0.00023 0.00000 -0.01150 -0.01150 0.39540 D47 -1.64815 0.00039 0.00000 -0.01028 -0.01028 -1.65843 D48 3.12370 0.00020 0.00000 -0.00682 -0.00685 3.11685 D49 0.98038 0.00056 0.00000 -0.00330 -0.00336 0.97702 D50 -1.16204 -0.00066 0.00000 -0.00269 -0.00268 -1.16473 D51 -0.78985 -0.00155 0.00000 -0.02977 -0.02967 -0.81952 D52 1.46766 -0.00028 0.00000 -0.01839 -0.01836 1.44930 D53 -2.84338 -0.00036 0.00000 -0.01930 -0.01929 -2.86267 D54 1.15775 0.00048 0.00000 0.00608 0.00608 1.16383 D55 -0.98131 0.00042 0.00000 0.00508 0.00508 -0.97623 D56 -3.05451 0.00022 0.00000 0.00324 0.00324 -3.05127 D57 -1.86667 0.00039 0.00000 0.00682 0.00682 -1.85986 D58 2.27745 0.00033 0.00000 0.00582 0.00582 2.28327 D59 0.20425 0.00013 0.00000 0.00398 0.00398 0.20823 D60 0.07787 0.00054 0.00000 0.01008 0.01008 0.08794 D61 -3.06966 -0.00015 0.00000 0.00503 0.00502 -3.06464 D62 3.10089 0.00071 0.00000 0.00944 0.00944 3.11033 D63 -0.04663 0.00002 0.00000 0.00439 0.00438 -0.04225 D64 3.06725 -0.00010 0.00000 -0.00256 -0.00256 3.06469 D65 -0.08053 -0.00006 0.00000 -0.00199 -0.00199 -0.08252 D66 0.04449 -0.00005 0.00000 -0.00171 -0.00172 0.04278 D67 -3.10329 -0.00001 0.00000 -0.00114 -0.00114 -3.10443 D68 -3.11830 -0.00063 0.00000 -0.01005 -0.01006 -3.12836 D69 0.02919 0.00006 0.00000 -0.00502 -0.00502 0.02417 D70 0.01235 -0.00069 0.00000 -0.01236 -0.01236 -0.00002 D71 -3.12335 -0.00000 0.00000 -0.00733 -0.00733 -3.13067 D72 3.13031 0.00012 0.00000 0.00621 0.00622 3.13653 D73 -0.00549 -0.00011 0.00000 0.00253 0.00254 -0.00295 D74 -0.00025 0.00018 0.00000 0.00855 0.00855 0.00830 D75 -3.13604 -0.00004 0.00000 0.00487 0.00487 -3.13118 D76 1.10198 0.00087 0.00000 0.03149 0.03150 1.13348 D77 -3.12413 0.00071 0.00000 0.03158 0.03158 -3.09255 D78 -1.00301 0.00037 0.00000 0.02728 0.02727 -0.97574 D79 -3.09152 0.00051 0.00000 0.02970 0.02970 -3.06182 D80 -1.03445 0.00035 0.00000 0.02979 0.02978 -1.00466 D81 1.08667 0.00001 0.00000 0.02548 0.02548 1.11215 D82 -0.97667 0.00073 0.00000 0.03119 0.03119 -0.94548 D83 1.08040 0.00058 0.00000 0.03128 0.03127 1.11168 D84 -3.08166 0.00024 0.00000 0.02697 0.02697 -3.05470 D85 -0.92698 0.00061 0.00000 0.03509 0.03509 -0.89189 D86 -3.12124 0.00066 0.00000 0.03951 0.03955 -3.08169 D87 1.12429 0.00048 0.00000 0.03055 0.03053 1.15482 D88 1.09989 -0.00032 0.00000 0.02540 0.02541 1.12530 D89 -1.09437 -0.00027 0.00000 0.02982 0.02987 -1.06450 D90 -3.13202 -0.00045 0.00000 0.02086 0.02085 -3.11118 D91 -3.02971 -0.00082 0.00000 0.02331 0.02328 -3.00643 D92 1.05921 -0.00078 0.00000 0.02773 0.02774 1.08696 D93 -0.97844 -0.00096 0.00000 0.01877 0.01872 -0.95972 D94 1.80865 -0.00023 0.00000 -0.00614 -0.00614 1.80252 D95 -0.21604 -0.00028 0.00000 -0.00841 -0.00841 -0.22445 D96 -2.34407 0.00004 0.00000 -0.00597 -0.00598 -2.35005 D97 -2.31961 -0.00046 0.00000 -0.00559 -0.00559 -2.32520 D98 1.93887 -0.00051 0.00000 -0.00787 -0.00787 1.93101 D99 -0.18915 -0.00019 0.00000 -0.00543 -0.00543 -0.19458 D100 -0.26136 -0.00016 0.00000 -0.00597 -0.00597 -0.26734 D101 -2.28606 -0.00020 0.00000 -0.00825 -0.00825 -2.29431 D102 1.86910 0.00012 0.00000 -0.00581 -0.00581 1.86329 D103 -2.59356 -0.00075 0.00000 0.00432 0.00432 -2.58924 D104 -0.51760 -0.00059 0.00000 0.00518 0.00518 -0.51242 D105 1.53581 -0.00067 0.00000 0.00532 0.00532 1.54113 D106 1.59319 0.00043 0.00000 0.00708 0.00708 1.60027 D107 -2.61404 0.00060 0.00000 0.00793 0.00794 -2.60610 D108 -0.56062 0.00052 0.00000 0.00808 0.00808 -0.55255 D109 -0.53234 0.00008 0.00000 0.00831 0.00831 -0.52403 D110 1.54362 0.00024 0.00000 0.00917 0.00916 1.55278 D111 -2.68615 0.00016 0.00000 0.00931 0.00931 -2.67685 D112 3.12723 -0.00121 0.00000 -0.03520 -0.03518 3.09205 D113 -1.12427 0.00124 0.00000 -0.02105 -0.02106 -1.14533 D114 0.96365 0.00017 0.00000 -0.03118 -0.03117 0.93248 D115 -0.97840 -0.00353 0.00000 -0.03821 -0.03825 -1.01665 D116 1.05328 -0.00108 0.00000 -0.02405 -0.02413 1.02915 D117 3.14120 -0.00214 0.00000 -0.03419 -0.03424 3.10696 D118 1.06066 -0.00119 0.00000 -0.02454 -0.02455 1.03611 D119 3.09235 0.00126 0.00000 -0.01039 -0.01044 3.08191 D120 -1.10292 0.00020 0.00000 -0.02052 -0.02055 -1.12346 D121 0.49209 -0.00042 0.00000 -0.00916 -0.00916 0.48294 D122 -1.54656 -0.00093 0.00000 -0.01021 -0.01022 -1.55677 D123 2.67105 -0.00051 0.00000 -0.00893 -0.00892 2.66213 D124 2.47391 0.00075 0.00000 0.00241 0.00241 2.47631 D125 0.43526 0.00023 0.00000 0.00135 0.00135 0.43660 D126 -1.63032 0.00066 0.00000 0.00264 0.00264 -1.62768 D127 -1.68393 0.00006 0.00000 -0.00444 -0.00445 -1.68837 D128 2.56061 -0.00045 0.00000 -0.00550 -0.00550 2.55510 D129 0.49503 -0.00003 0.00000 -0.00421 -0.00421 0.49082 D130 -2.98021 -0.00010 0.00000 -0.00120 -0.00120 -2.98141 D131 1.19195 0.00085 0.00000 0.00484 0.00484 1.19679 D132 -0.89463 0.00035 0.00000 0.00284 0.00286 -0.89176 D133 1.22620 -0.00066 0.00000 -0.01204 -0.01203 1.21417 D134 -0.88483 0.00029 0.00000 -0.00600 -0.00599 -0.89082 D135 -2.97140 -0.00020 0.00000 -0.00800 -0.00797 -2.97937 D136 -0.86628 -0.00047 0.00000 -0.00443 -0.00445 -0.87072 D137 -2.97731 0.00048 0.00000 0.00160 0.00160 -2.97571 D138 1.21930 -0.00001 0.00000 -0.00039 -0.00038 1.21892 D139 -1.31515 0.00107 0.00000 0.03702 0.03700 -1.27814 D140 2.71700 -0.00017 0.00000 0.02497 0.02500 2.74200 D141 0.70148 -0.00027 0.00000 0.02260 0.02261 0.72409 D142 0.73319 0.00095 0.00000 0.03221 0.03219 0.76538 D143 -1.51784 -0.00029 0.00000 0.02016 0.02018 -1.49766 D144 2.74983 -0.00039 0.00000 0.01779 0.01779 2.76762 D145 2.83975 0.00103 0.00000 0.02990 0.02987 2.86962 D146 0.58872 -0.00020 0.00000 0.01786 0.01787 0.60659 D147 -1.42680 -0.00030 0.00000 0.01548 0.01548 -1.41132 D148 0.22140 0.00014 0.00000 0.00077 0.00078 0.22217 D149 -2.99344 -0.00017 0.00000 0.00259 0.00260 -2.99084 D150 2.50252 0.00022 0.00000 0.00270 0.00269 2.50521 D151 -0.71232 -0.00009 0.00000 0.00453 0.00451 -0.70781 D152 -1.73824 0.00029 0.00000 0.00501 0.00502 -1.73322 D153 1.33010 -0.00002 0.00000 0.00684 0.00684 1.33694 D154 -3.13671 -0.00019 0.00000 -0.00335 -0.00335 -3.14005 D155 0.00031 -0.00025 0.00000 -0.00717 -0.00717 -0.00685 D156 -0.00138 0.00006 0.00000 0.00063 0.00063 -0.00075 D157 3.13564 -0.00001 0.00000 -0.00319 -0.00318 3.13246 D158 -0.01826 0.00001 0.00000 -0.00095 -0.00095 -0.01922 D159 3.12804 0.00008 0.00000 0.00299 0.00299 3.13103 D160 3.12995 -0.00003 0.00000 -0.00156 -0.00156 3.12839 D161 -0.00694 0.00003 0.00000 0.00238 0.00238 -0.00455 Item Value Threshold Converged? Maximum Force 0.010438 0.002500 NO RMS Force 0.001466 0.001667 YES Maximum Displacement 0.723236 0.010000 NO RMS Displacement 0.163522 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.452491 -0.670184 0.556141 2 15 0 2.276630 -2.440393 -0.894876 3 8 0 1.185903 -1.207329 -0.810006 4 8 0 -0.935487 -0.205033 -0.075789 5 8 0 3.568452 -1.949764 -0.073781 6 8 0 0.173938 -1.992504 1.399888 7 8 0 2.681010 -2.430318 -2.418908 8 8 0 4.295001 -0.250953 -2.289635 9 8 0 -4.803061 3.167064 -1.851422 10 8 0 -2.879448 3.774829 -0.147851 11 8 0 3.980137 2.190602 0.477542 12 8 0 6.573020 1.111235 -1.748484 13 8 0 5.667123 -0.071684 2.875784 14 8 0 -3.627669 0.371188 -0.839102 15 8 0 5.457331 -0.857989 0.345974 16 8 0 1.217302 0.400637 1.242109 17 8 0 1.702592 -3.682235 -0.333677 18 8 0 6.698245 1.849847 2.356720 19 8 0 -5.219874 0.695913 1.705303 20 8 0 -8.522628 -2.448068 1.418939 21 7 0 -5.924790 0.084197 -0.404056 22 7 0 -6.874288 -0.865856 1.504583 23 6 0 -1.727125 0.825418 0.565539 24 6 0 4.072039 -0.630249 0.124501 25 6 0 -4.913384 0.918643 -1.066000 26 6 0 -2.699963 1.385228 -0.449380 27 6 0 3.846516 0.314965 -1.060581 28 6 0 -4.870638 2.408918 -0.657002 29 6 0 -3.540631 2.538165 0.122216 30 6 0 4.519830 1.656590 -0.720114 31 6 0 6.017022 1.439928 -0.465288 32 6 0 6.263980 0.309749 0.551698 33 6 0 6.213422 0.800674 2.015145 34 6 0 -5.948907 0.018348 0.993135 35 6 0 -7.764057 -1.715857 0.807823 36 6 0 -6.744493 -0.730386 -1.164459 37 6 0 -7.639179 -1.590848 -0.635564 38 1 0 0.524991 -2.817727 0.976198 39 1 0 3.367710 -1.732552 -2.596139 40 1 0 5.264622 -0.117414 -2.345030 41 1 0 -4.147577 3.871496 -1.681991 42 1 0 -3.138598 4.413016 0.534553 43 1 0 3.017832 2.039635 0.505457 44 1 0 7.535725 1.025979 -1.665553 45 1 0 5.414070 -0.872079 2.375538 46 1 0 -6.908559 -0.915573 2.516644 47 1 0 -1.068380 1.622076 0.924566 48 1 0 -2.276480 0.384234 1.402810 49 1 0 3.595417 -0.224984 1.020263 50 1 0 -5.156309 0.881040 -2.132281 51 1 0 -2.149703 1.747205 -1.329001 52 1 0 2.776098 0.487259 -1.176440 53 1 0 -5.742125 2.696002 -0.055785 54 1 0 -3.716584 2.401323 1.189847 55 1 0 4.405053 2.345054 -1.568542 56 1 0 6.457130 2.358204 -0.064651 57 1 0 7.289440 -0.053426 0.405882 58 1 0 -6.618211 -0.622211 -2.235648 59 1 0 -8.270529 -2.205522 -1.262203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1885207 0.0368622 0.0347788 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5020.4445755854 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22153494 A.U. after 13 cycles Convg = 0.7809D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005760124 RMS 0.000702571 Step number 46 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.82D-01 RLast= 3.84D-01 DXMaxT set to 4.96D-01 Eigenvalues --- 0.00228 0.00275 0.00427 0.00501 0.00535 Eigenvalues --- 0.00754 0.00921 0.00987 0.01115 0.01160 Eigenvalues --- 0.01214 0.01299 0.01368 0.01496 0.01520 Eigenvalues --- 0.02037 0.02398 0.02497 0.02606 0.02639 Eigenvalues --- 0.02675 0.02746 0.02792 0.02836 0.03101 Eigenvalues --- 0.03224 0.03350 0.03447 0.03505 0.03742 Eigenvalues --- 0.03777 0.04185 0.04356 0.04480 0.04884 Eigenvalues --- 0.04921 0.05075 0.05135 0.05254 0.05400 Eigenvalues --- 0.05525 0.05539 0.05652 0.05748 0.05832 Eigenvalues --- 0.05878 0.06020 0.06252 0.06372 0.06566 Eigenvalues --- 0.06683 0.06772 0.07067 0.07338 0.07602 Eigenvalues --- 0.07640 0.07902 0.08257 0.08610 0.09358 Eigenvalues --- 0.10597 0.11074 0.11619 0.12148 0.12708 Eigenvalues --- 0.13905 0.14101 0.14884 0.15152 0.15502 Eigenvalues --- 0.15688 0.15772 0.15946 0.15999 0.16010 Eigenvalues --- 0.16034 0.16103 0.16193 0.16298 0.16477 Eigenvalues --- 0.16491 0.16691 0.16964 0.17150 0.17477 Eigenvalues --- 0.18215 0.18665 0.18997 0.19759 0.20124 Eigenvalues --- 0.20571 0.21395 0.21823 0.22005 0.22088 Eigenvalues --- 0.22430 0.23308 0.23832 0.24201 0.24553 Eigenvalues --- 0.24746 0.24877 0.25055 0.25441 0.25706 Eigenvalues --- 0.26012 0.26243 0.26532 0.27128 0.27743 Eigenvalues --- 0.27997 0.28193 0.29675 0.30547 0.33510 Eigenvalues --- 0.33645 0.33918 0.33970 0.34203 0.34288 Eigenvalues --- 0.34349 0.34424 0.34442 0.34455 0.34755 Eigenvalues --- 0.36330 0.37280 0.37482 0.37830 0.38674 Eigenvalues --- 0.38867 0.39341 0.41219 0.41456 0.41940 Eigenvalues --- 0.42131 0.43080 0.46307 0.48497 0.48796 Eigenvalues --- 0.49624 0.51023 0.51167 0.51391 0.51537 Eigenvalues --- 0.51834 0.52193 0.53574 0.54784 0.55452 Eigenvalues --- 0.57487 0.61029 0.61826 0.61966 0.65246 Eigenvalues --- 0.66034 0.71496 0.74090 0.78602 0.81879 Eigenvalues --- 0.83953 0.91942 0.92985 0.94264 0.94770 Eigenvalues --- 0.96298 0.97646 1.00684 1.02436 1.12962 Eigenvalues --- 1.299461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.831 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.86864 0.13136 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.08074166 RMS(Int)= 0.00160786 Iteration 2 RMS(Cart)= 0.00341863 RMS(Int)= 0.00008691 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00008685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10098 -0.00376 -0.00206 -0.00390 -0.00596 3.09502 R2 3.01302 0.00004 -0.00053 -0.00059 -0.00112 3.01190 R3 3.01056 0.00052 0.00085 -0.00342 -0.00257 3.00799 R4 2.80428 0.00074 0.00031 0.00220 0.00251 2.80680 R5 3.11509 -0.00473 0.00277 -0.00663 -0.00387 3.11122 R6 3.03754 0.00044 -0.00019 -0.00453 -0.00472 3.03281 R7 2.97972 0.00163 -0.00041 0.00126 0.00085 2.98057 R8 2.79439 -0.00029 -0.00045 -0.00007 -0.00052 2.79387 R9 2.73836 -0.00018 0.00015 -0.00196 -0.00181 2.73655 R10 2.69512 -0.00095 0.00067 -0.00794 -0.00727 2.68785 R11 1.87430 -0.00114 -0.00074 -0.00079 -0.00153 1.87277 R12 1.88011 0.00149 -0.00098 0.00315 0.00218 1.88228 R13 2.69376 -0.00019 -0.00008 0.00148 0.00140 2.69516 R14 1.85257 -0.00023 0.00034 -0.00246 -0.00213 1.85045 R15 2.67648 -0.00098 0.00005 0.00105 0.00110 2.67758 R16 1.84632 -0.00045 0.00012 -0.00048 -0.00036 1.84596 R17 2.69870 0.00027 -0.00014 0.00222 0.00208 2.70077 R18 1.83227 0.00001 0.00009 -0.00056 -0.00047 1.83181 R19 2.67969 -0.00052 0.00010 -0.00021 -0.00011 2.67959 R20 1.84149 -0.00027 -0.00012 0.00597 0.00585 1.84734 R21 2.71474 -0.00034 0.00047 -0.00121 -0.00074 2.71400 R22 1.83308 -0.00001 0.00004 -0.00004 -0.00000 1.83308 R23 2.53544 0.00133 -0.00040 0.00186 0.00146 2.53690 R24 1.84663 0.00069 -0.00045 0.00338 0.00293 1.84957 R25 2.67532 0.00021 0.00010 0.00033 0.00043 2.67575 R26 2.69960 -0.00029 0.00004 -0.00136 -0.00132 2.69828 R27 2.68577 0.00087 0.00016 -0.00153 -0.00151 2.68427 R28 2.71004 0.00048 -0.00032 0.00706 0.00665 2.71669 R29 2.27749 -0.00048 0.00016 -0.00164 -0.00147 2.27601 R30 2.31271 -0.00040 0.00018 -0.00081 -0.00063 2.31208 R31 2.30285 -0.00007 0.00004 -0.00006 -0.00002 2.30283 R32 2.77566 -0.00029 -0.00031 0.00079 0.00049 2.77614 R33 2.64363 0.00055 -0.00049 0.00188 0.00139 2.64502 R34 2.61416 0.00020 -0.00014 0.00130 0.00116 2.61532 R35 2.60462 0.00037 -0.00035 0.00251 0.00216 2.60678 R36 2.67225 0.00030 -0.00013 -0.00026 -0.00039 2.67186 R37 1.91592 0.00033 -0.00028 0.00147 0.00120 1.91712 R38 2.85959 -0.00013 0.00006 0.00053 0.00058 2.86017 R39 2.06794 0.00001 -0.00006 0.00017 0.00011 2.06805 R40 2.06790 -0.00002 -0.00005 0.00030 0.00025 2.06815 R41 2.89610 -0.00036 -0.00136 0.00553 0.00413 2.90023 R42 2.06473 0.00051 -0.00026 -0.00044 -0.00070 2.06404 R43 2.92146 -0.00018 -0.00043 -0.00045 -0.00088 2.92058 R44 2.06783 0.00003 0.00006 -0.00039 -0.00032 2.06751 R45 2.90472 0.00015 -0.00009 0.00156 0.00147 2.90619 R46 2.07659 0.00009 -0.00013 0.00064 0.00051 2.07710 R47 2.90872 -0.00001 -0.00023 0.00004 -0.00012 2.90860 R48 2.06050 0.00071 0.00019 -0.00633 -0.00614 2.05436 R49 2.92316 0.00051 -0.00039 0.00153 0.00114 2.92430 R50 2.07299 -0.00004 0.00023 -0.00151 -0.00128 2.07172 R51 2.06103 -0.00002 0.00015 -0.00066 -0.00051 2.06052 R52 2.89903 0.00019 0.00010 0.00204 0.00229 2.90131 R53 2.07611 0.00013 0.00008 -0.00043 -0.00035 2.07576 R54 2.91076 -0.00048 0.00028 -0.00081 -0.00049 2.91027 R55 2.06788 0.00015 -0.00010 0.00082 0.00071 2.06859 R56 2.91853 0.00010 -0.00037 0.00342 0.00305 2.92159 R57 2.07416 -0.00000 0.00002 -0.00094 -0.00092 2.07325 R58 2.74797 0.00059 -0.00050 0.00283 0.00233 2.75030 R59 2.54979 0.00002 0.00004 -0.00054 -0.00050 2.54929 R60 2.04850 0.00031 -0.00033 0.00177 0.00144 2.04993 R61 2.04327 0.00025 -0.00028 0.00150 0.00122 2.04449 A1 1.72602 0.00159 0.00024 0.00787 0.00811 1.73413 A2 1.82077 -0.00236 -0.00005 -0.00375 -0.00381 1.81695 A3 1.97218 -0.00064 0.00025 -0.00128 -0.00104 1.97115 A4 1.87533 0.00036 0.00099 0.00090 0.00189 1.87722 A5 2.00573 0.00049 -0.00072 -0.00139 -0.00212 2.00361 A6 2.03111 0.00048 -0.00052 -0.00120 -0.00172 2.02939 A7 1.85162 -0.00243 0.00291 -0.01590 -0.01302 1.83860 A8 1.78715 -0.00015 -0.00298 0.00724 0.00428 1.79143 A9 1.93028 0.00045 -0.00052 -0.00213 -0.00273 1.92755 A10 1.86050 0.00186 -0.00001 0.00722 0.00721 1.86771 A11 1.95460 -0.00058 -0.00032 -0.00570 -0.00610 1.94851 A12 2.06205 0.00055 0.00102 0.00774 0.00876 2.07081 A13 2.19376 -0.00576 0.00038 0.02099 0.02137 2.21513 A14 2.10321 -0.00098 0.00096 0.00369 0.00465 2.10787 A15 2.26165 0.00010 0.00264 -0.00173 0.00091 2.26256 A16 1.98500 -0.00052 0.00019 -0.00201 -0.00182 1.98318 A17 1.93229 0.00109 -0.00143 0.00551 0.00408 1.93637 A18 1.88160 -0.00023 0.00024 0.00305 0.00329 1.88489 A19 1.84596 -0.00141 -0.00013 -0.00096 -0.00109 1.84487 A20 1.88928 0.00016 -0.00012 -0.00071 -0.00084 1.88845 A21 1.91951 0.00089 0.00086 0.00096 0.00182 1.92133 A22 1.90483 -0.00006 -0.00012 0.00001 -0.00011 1.90472 A23 1.88559 -0.00020 0.00010 -0.00105 -0.00095 1.88464 A24 1.93799 -0.00008 -0.00011 -0.00104 -0.00115 1.93684 A25 2.02654 0.00004 -0.00025 -0.02386 -0.02497 2.00156 A26 2.08141 -0.00034 0.00020 -0.00126 -0.00106 2.08035 A27 2.08843 0.00026 -0.00020 0.00074 0.00055 2.08898 A28 2.10721 0.00008 0.00001 0.00056 0.00056 2.10777 A29 2.24621 0.00013 -0.00026 0.00122 0.00096 2.24717 A30 2.00928 -0.00007 0.00019 -0.00133 -0.00114 2.00814 A31 2.02763 -0.00006 0.00007 0.00012 0.00019 2.02782 A32 1.89383 0.00077 -0.00015 0.00170 0.00155 1.89538 A33 1.91137 -0.00041 0.00002 0.00096 0.00098 1.91235 A34 1.90306 -0.00022 0.00018 -0.00194 -0.00176 1.90130 A35 1.91530 -0.00018 0.00052 -0.00451 -0.00399 1.91131 A36 1.91727 -0.00005 -0.00030 0.00294 0.00264 1.91991 A37 1.92270 0.00011 -0.00027 0.00088 0.00061 1.92331 A38 1.79013 -0.00061 0.00118 0.00991 0.01138 1.80151 A39 1.99452 0.00118 -0.00012 0.01240 0.01254 2.00706 A40 1.87876 -0.00010 -0.00113 -0.00715 -0.00837 1.87039 A41 1.94202 0.00024 -0.00022 -0.01192 -0.01280 1.92923 A42 1.93571 0.00042 0.00033 -0.00615 -0.00567 1.93004 A43 1.91878 -0.00107 0.00000 0.00292 0.00294 1.92172 A44 1.91075 -0.00009 -0.00008 0.00061 0.00053 1.91128 A45 1.88100 0.00018 -0.00020 0.00192 0.00172 1.88272 A46 1.92250 -0.00006 0.00029 -0.00131 -0.00103 1.92148 A47 2.03471 -0.00029 0.00027 -0.00330 -0.00303 2.03168 A48 1.84082 0.00013 0.00013 -0.00082 -0.00068 1.84014 A49 1.87241 0.00013 -0.00040 0.00285 0.00245 1.87486 A50 1.91544 -0.00022 0.00038 -0.00088 -0.00050 1.91494 A51 1.85324 0.00012 -0.00027 0.00165 0.00139 1.85463 A52 1.91838 0.00016 -0.00054 0.00333 0.00279 1.92118 A53 1.96025 -0.00007 0.00012 -0.00159 -0.00147 1.95878 A54 1.91432 0.00021 -0.00021 0.00205 0.00183 1.91616 A55 1.90123 -0.00020 0.00050 -0.00450 -0.00400 1.89723 A56 1.95581 0.00063 0.00076 -0.00851 -0.00767 1.94814 A57 1.98136 -0.00023 0.00102 0.00706 0.00817 1.98953 A58 1.85457 -0.00022 0.00054 -0.00343 -0.00292 1.85165 A59 1.87776 -0.00046 -0.00169 -0.00229 -0.00429 1.87347 A60 1.90084 -0.00013 -0.00082 0.01690 0.01622 1.91706 A61 1.89147 0.00043 0.00013 -0.00907 -0.00881 1.88266 A62 1.86943 -0.00005 -0.00154 0.00533 0.00379 1.87323 A63 1.91672 0.00014 0.00017 0.00052 0.00069 1.91740 A64 1.93908 0.00005 0.00049 -0.00508 -0.00459 1.93449 A65 1.81068 -0.00015 0.00034 -0.00026 0.00008 1.81075 A66 1.95552 0.00004 0.00066 -0.00294 -0.00229 1.95323 A67 1.96613 -0.00004 -0.00021 0.00297 0.00276 1.96889 A68 1.90285 0.00018 -0.00005 -0.00037 -0.00043 1.90243 A69 1.95538 0.00005 -0.00003 0.00047 0.00045 1.95582 A70 1.94815 -0.00013 0.00002 -0.00165 -0.00163 1.94652 A71 1.79286 -0.00009 -0.00011 0.00007 -0.00004 1.79282 A72 1.93707 -0.00004 0.00022 0.00073 0.00095 1.93802 A73 1.92188 0.00004 -0.00005 0.00092 0.00087 1.92275 A74 1.92684 0.00024 -0.00056 -0.00301 -0.00362 1.92322 A75 1.85910 -0.00083 -0.00119 0.01767 0.01648 1.87558 A76 1.95680 0.00056 0.00050 -0.00553 -0.00503 1.95177 A77 1.91830 0.00053 -0.00012 0.00042 0.00019 1.91849 A78 1.90677 -0.00054 0.00041 -0.00047 -0.00003 1.90674 A79 1.89520 0.00006 0.00094 -0.00879 -0.00776 1.88744 A80 1.83554 -0.00008 0.00028 -0.00437 -0.00396 1.83158 A81 1.93887 0.00009 0.00058 -0.00877 -0.00813 1.93074 A82 1.94268 0.00013 -0.00082 0.00616 0.00528 1.94797 A83 1.94956 -0.00009 -0.00014 0.00679 0.00634 1.95590 A84 1.91221 0.00017 0.00054 -0.00222 -0.00164 1.91057 A85 1.88547 -0.00021 -0.00042 0.00247 0.00216 1.88763 A86 1.99606 -0.00022 0.00127 -0.01145 -0.01059 1.98547 A87 1.95665 0.00017 -0.00123 0.00224 0.00125 1.95790 A88 1.81010 0.00001 0.00088 -0.00665 -0.00570 1.80440 A89 1.96834 0.00002 -0.00105 0.01198 0.01100 1.97934 A90 1.88059 0.00013 0.00012 0.00130 0.00150 1.88208 A91 1.83552 -0.00010 0.00016 0.00198 0.00203 1.83756 A92 2.15078 0.00009 -0.00008 0.00046 0.00037 2.15115 A93 1.99817 -0.00018 -0.00011 -0.00400 -0.00412 1.99405 A94 2.13189 0.00006 0.00018 0.00317 0.00334 2.13522 A95 2.14701 0.00006 -0.00001 0.00016 0.00015 2.14717 A96 2.14026 0.00013 -0.00021 0.00141 0.00120 2.14146 A97 1.99585 -0.00020 0.00022 -0.00161 -0.00139 1.99446 A98 2.10105 0.00010 -0.00013 0.00074 0.00061 2.10166 A99 2.21790 -0.00001 -0.00005 -0.00021 -0.00026 2.21764 A100 1.96423 -0.00009 0.00018 -0.00053 -0.00035 1.96389 A101 2.15671 0.00007 -0.00015 0.00018 0.00003 2.15673 A102 1.99916 -0.00005 0.00025 -0.00128 -0.00103 1.99813 A103 2.12730 -0.00002 -0.00010 0.00111 0.00101 2.12831 A104 2.09537 0.00001 -0.00003 0.00003 0.00000 2.09537 A105 2.06717 -0.00006 0.00022 -0.00100 -0.00077 2.06640 A106 2.12062 0.00006 -0.00020 0.00093 0.00074 2.12136 D1 -2.59055 0.00153 -0.00334 0.01331 0.00998 -2.58057 D2 -0.65878 0.00182 -0.00222 0.01590 0.01367 -0.64511 D3 1.56358 0.00029 -0.00275 0.01082 0.00808 1.57165 D4 -2.69276 -0.00091 0.00603 -0.00412 0.00192 -2.69084 D5 1.70271 0.00094 0.00572 -0.00331 0.00241 1.70512 D6 -0.58823 -0.00045 0.00616 -0.00131 0.00484 -0.58339 D7 0.05323 -0.00167 -0.00343 -0.05396 -0.05738 -0.00416 D8 1.87413 -0.00071 -0.00284 -0.04643 -0.04928 1.82485 D9 -2.13221 0.00070 -0.00338 -0.04855 -0.05193 -2.18414 D10 -1.13742 0.00188 0.01277 0.04147 0.05421 -1.08321 D11 -3.08487 0.00074 0.01298 0.03623 0.04920 -3.03567 D12 0.98579 -0.00007 0.01389 0.02351 0.03745 1.02323 D13 -0.52119 0.00139 0.00319 -0.03163 -0.02838 -0.54958 D14 1.37441 0.00097 0.00104 -0.02715 -0.02611 1.34830 D15 -2.62874 0.00274 0.00213 -0.01555 -0.01347 -2.64221 D16 1.42285 -0.00150 -0.00180 -0.05607 -0.05787 1.36497 D17 -0.51796 0.00059 -0.00379 -0.04403 -0.04781 -0.56577 D18 -2.73554 -0.00072 -0.00414 -0.04869 -0.05283 -2.78838 D19 2.80904 -0.00018 0.00065 -0.02787 -0.02722 2.78182 D20 0.71869 -0.00018 0.00010 -0.02399 -0.02389 0.69480 D21 -1.38628 0.00008 0.00031 -0.02445 -0.02414 -1.41043 D22 -2.68565 0.00139 0.00995 0.06334 0.07346 -2.61219 D23 -0.58168 0.00191 0.01040 0.06185 0.07212 -0.50956 D24 1.55484 0.00124 0.00950 0.06855 0.07801 1.63284 D25 -1.41984 0.00034 -0.00460 0.02810 0.02366 -1.39619 D26 0.71190 0.00004 -0.00549 0.02384 0.01819 0.73009 D27 2.78911 0.00029 -0.00437 0.01445 0.01007 2.79918 D28 -2.40203 0.00029 -0.00065 0.01036 0.00971 -2.39233 D29 -0.44663 0.00016 -0.00096 0.01304 0.01208 -0.43455 D30 1.74027 0.00025 -0.00075 0.01361 0.01286 1.75314 D31 -2.66922 0.00018 -0.00135 0.01085 0.00950 -2.65973 D32 1.64156 0.00016 -0.00117 0.01073 0.00956 1.65112 D33 -0.52302 0.00017 -0.00110 0.01041 0.00931 -0.51372 D34 -0.68927 0.00060 0.01558 0.09070 0.10621 -0.58306 D35 -2.77133 0.00032 0.01672 0.08138 0.09816 -2.67317 D36 1.44110 0.00046 0.01604 0.08412 0.10016 1.54126 D37 3.06889 0.00002 -0.00009 -0.02024 -0.02023 3.04866 D38 -1.10229 -0.00009 0.00023 -0.01956 -0.01944 -1.12172 D39 0.99961 -0.00020 -0.00047 -0.01821 -0.01867 0.98094 D40 -3.05852 0.00036 -0.00124 0.01029 0.00905 -3.04948 D41 0.01077 -0.00005 -0.00147 0.00463 0.00317 0.01394 D42 -2.33328 0.00027 -0.00184 0.00095 -0.00089 -2.33417 D43 -0.10417 -0.00003 -0.00169 -0.00146 -0.00315 -0.10732 D44 1.93330 0.00020 -0.00212 0.00233 0.00021 1.93351 D45 2.51799 -0.00007 0.00170 -0.00276 -0.00106 2.51693 D46 0.39540 0.00007 0.00151 -0.00135 0.00016 0.39555 D47 -1.65843 0.00015 0.00135 0.00132 0.00266 -1.65577 D48 3.11685 0.00109 0.00090 0.08095 0.08173 -3.08461 D49 0.97702 -0.00007 0.00044 0.06632 0.06659 1.04360 D50 -1.16473 0.00084 0.00035 0.07533 0.07562 -1.08910 D51 -0.81952 0.00014 0.00390 -0.05890 -0.05478 -0.87431 D52 1.44930 0.00012 0.00241 -0.05014 -0.04759 1.40171 D53 -2.86267 0.00009 0.00253 -0.05047 -0.04778 -2.91045 D54 1.16383 0.00014 -0.00080 -0.00159 -0.00239 1.16144 D55 -0.97623 0.00018 -0.00067 -0.00222 -0.00289 -0.97911 D56 -3.05127 0.00009 -0.00043 -0.00328 -0.00370 -3.05497 D57 -1.85986 0.00013 -0.00090 -0.00199 -0.00289 -1.86274 D58 2.28327 0.00017 -0.00076 -0.00262 -0.00339 2.27988 D59 0.20823 0.00008 -0.00052 -0.00368 -0.00420 0.20403 D60 0.08794 0.00029 -0.00132 -0.00045 -0.00177 0.08617 D61 -3.06464 -0.00004 -0.00066 -0.00443 -0.00509 -3.06973 D62 3.11033 0.00031 -0.00124 -0.00003 -0.00127 3.10906 D63 -0.04225 -0.00002 -0.00058 -0.00401 -0.00459 -0.04684 D64 3.06469 -0.00002 0.00034 0.00478 0.00512 3.06981 D65 -0.08252 -0.00003 0.00026 0.00556 0.00582 -0.07670 D66 0.04278 -0.00000 0.00023 0.00450 0.00472 0.04750 D67 -3.10443 -0.00001 0.00015 0.00527 0.00542 -3.09900 D68 -3.12836 -0.00030 0.00132 -0.00525 -0.00393 -3.13229 D69 0.02417 0.00003 0.00066 -0.00128 -0.00062 0.02355 D70 -0.00002 -0.00032 0.00162 -0.00430 -0.00268 -0.00270 D71 -3.13067 0.00001 0.00096 -0.00033 0.00064 -3.13004 D72 3.13653 0.00002 -0.00082 0.00737 0.00655 -3.14011 D73 -0.00295 -0.00002 -0.00033 0.00570 0.00537 0.00241 D74 0.00830 0.00005 -0.00112 0.00641 0.00529 0.01360 D75 -3.13118 0.00001 -0.00064 0.00475 0.00411 -3.12707 D76 1.13348 0.00047 -0.00414 0.01291 0.00878 1.14225 D77 -3.09255 0.00043 -0.00415 0.01341 0.00926 -3.08329 D78 -0.97574 0.00027 -0.00358 0.00806 0.00447 -0.97126 D79 -3.06182 0.00032 -0.00390 0.01245 0.00855 -3.05327 D80 -1.00466 0.00028 -0.00391 0.01295 0.00904 -0.99562 D81 1.11215 0.00012 -0.00335 0.00760 0.00425 1.11640 D82 -0.94548 0.00030 -0.00410 0.01253 0.00843 -0.93705 D83 1.11168 0.00027 -0.00411 0.01303 0.00892 1.12060 D84 -3.05470 0.00011 -0.00354 0.00768 0.00413 -3.05056 D85 -0.89189 -0.00001 -0.00461 -0.04156 -0.04613 -0.93802 D86 -3.08169 0.00019 -0.00520 -0.04314 -0.04828 -3.12997 D87 1.15482 0.00001 -0.00401 -0.04016 -0.04410 1.11072 D88 1.12530 0.00015 -0.00334 -0.02909 -0.03237 1.09292 D89 -1.06450 0.00035 -0.00392 -0.03067 -0.03452 -1.09902 D90 -3.11118 0.00017 -0.00274 -0.02768 -0.03034 -3.14151 D91 -3.00643 0.00010 -0.00306 -0.04309 -0.04625 -3.05268 D92 1.08696 0.00030 -0.00364 -0.04467 -0.04839 1.03856 D93 -0.95972 0.00012 -0.00246 -0.04169 -0.04421 -1.00393 D94 1.80252 0.00009 0.00081 0.00645 0.00726 1.80978 D95 -0.22445 0.00002 0.00110 0.00373 0.00484 -0.21962 D96 -2.35005 0.00014 0.00079 0.00190 0.00269 -2.34736 D97 -2.32520 -0.00009 0.00073 0.00646 0.00719 -2.31801 D98 1.93101 -0.00015 0.00103 0.00373 0.00477 1.93577 D99 -0.19458 -0.00003 0.00071 0.00190 0.00262 -0.19197 D100 -0.26734 -0.00000 0.00078 0.00546 0.00624 -0.26110 D101 -2.29431 -0.00007 0.00108 0.00273 0.00382 -2.29049 D102 1.86329 0.00005 0.00076 0.00090 0.00167 1.86495 D103 -2.58924 -0.00013 -0.00057 0.00307 0.00251 -2.58673 D104 -0.51242 -0.00004 -0.00068 0.00348 0.00281 -0.50962 D105 1.54113 -0.00007 -0.00070 0.00493 0.00423 1.54537 D106 1.60027 0.00010 -0.00093 0.00400 0.00307 1.60334 D107 -2.60610 0.00018 -0.00104 0.00441 0.00337 -2.60273 D108 -0.55255 0.00016 -0.00106 0.00586 0.00480 -0.54775 D109 -0.52403 0.00002 -0.00109 0.00558 0.00449 -0.51954 D110 1.55278 0.00011 -0.00120 0.00599 0.00478 1.55757 D111 -2.67685 0.00009 -0.00122 0.00744 0.00621 -2.67064 D112 3.09205 0.00031 0.00462 -0.02945 -0.02479 3.06726 D113 -1.14533 -0.00024 0.00277 -0.00939 -0.00667 -1.15200 D114 0.93248 -0.00018 0.00409 -0.02016 -0.01605 0.91643 D115 -1.01665 0.00061 0.00502 -0.03728 -0.03230 -1.04895 D116 1.02915 0.00006 0.00317 -0.01721 -0.01418 1.01497 D117 3.10696 0.00012 0.00450 -0.02799 -0.02356 3.08340 D118 1.03611 0.00043 0.00323 -0.02339 -0.02016 1.01595 D119 3.08191 -0.00012 0.00137 -0.00332 -0.00204 3.07987 D120 -1.12346 -0.00006 0.00270 -0.01410 -0.01142 -1.13488 D121 0.48294 0.00021 0.00120 -0.01120 -0.01000 0.47294 D122 -1.55677 0.00003 0.00134 -0.01102 -0.00967 -1.56645 D123 2.66213 0.00010 0.00117 -0.01232 -0.01114 2.65099 D124 2.47631 0.00014 -0.00032 -0.00500 -0.00531 2.47100 D125 0.43660 -0.00004 -0.00018 -0.00481 -0.00499 0.43162 D126 -1.62768 0.00003 -0.00035 -0.00611 -0.00646 -1.63414 D127 -1.68837 0.00006 0.00058 -0.00712 -0.00653 -1.69491 D128 2.55510 -0.00012 0.00072 -0.00694 -0.00621 2.54889 D129 0.49082 -0.00004 0.00055 -0.00823 -0.00768 0.48314 D130 -2.98141 -0.00033 0.00016 0.01606 0.01622 -2.96519 D131 1.19679 -0.00034 -0.00064 0.02566 0.02504 1.22184 D132 -0.89176 -0.00013 -0.00038 0.01972 0.01938 -0.87239 D133 1.21417 -0.00043 0.00158 0.00910 0.01071 1.22487 D134 -0.89082 -0.00043 0.00079 0.01869 0.01953 -0.87128 D135 -2.97937 -0.00023 0.00105 0.01275 0.01387 -2.96551 D136 -0.87072 -0.00011 0.00058 0.01475 0.01531 -0.85541 D137 -2.97571 -0.00012 -0.00021 0.02435 0.02414 -2.95157 D138 1.21892 0.00009 0.00005 0.01840 0.01847 1.23739 D139 -1.27814 0.00014 -0.00486 0.02507 0.02024 -1.25790 D140 2.74200 0.00008 -0.00328 0.02118 0.01796 2.75996 D141 0.72409 0.00011 -0.00297 0.01129 0.00832 0.73241 D142 0.76538 0.00003 -0.00423 0.01826 0.01406 0.77944 D143 -1.49766 -0.00002 -0.00265 0.01438 0.01178 -1.48588 D144 2.76762 0.00001 -0.00234 0.00449 0.00214 2.76976 D145 2.86962 0.00005 -0.00392 0.02130 0.01737 2.88700 D146 0.60659 -0.00000 -0.00235 0.01741 0.01509 0.62168 D147 -1.41132 0.00003 -0.00203 0.00752 0.00546 -1.40587 D148 0.22217 0.00034 -0.00010 0.02392 0.02397 0.24614 D149 -2.99084 -0.00007 -0.00034 0.01822 0.01802 -2.97283 D150 2.50521 0.00020 -0.00035 0.02059 0.02008 2.52529 D151 -0.70781 -0.00021 -0.00059 0.01489 0.01413 -0.69368 D152 -1.73322 0.00030 -0.00066 0.02960 0.02896 -1.70426 D153 1.33694 -0.00010 -0.00090 0.02389 0.02301 1.35995 D154 -3.14005 -0.00006 0.00044 -0.00690 -0.00646 3.13667 D155 -0.00685 -0.00005 0.00094 -0.01053 -0.00959 -0.01644 D156 -0.00075 -0.00001 -0.00008 -0.00510 -0.00518 -0.00592 D157 3.13246 -0.00001 0.00042 -0.00873 -0.00831 3.12415 D158 -0.01922 0.00002 0.00013 0.00054 0.00066 -0.01856 D159 3.13103 0.00002 -0.00039 0.00429 0.00390 3.13493 D160 3.12839 0.00003 0.00021 -0.00029 -0.00008 3.12830 D161 -0.00455 0.00003 -0.00031 0.00347 0.00316 -0.00140 Item Value Threshold Converged? Maximum Force 0.005760 0.002500 NO RMS Force 0.000703 0.001667 YES Maximum Displacement 0.317332 0.010000 NO RMS Displacement 0.080818 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.500642 -0.664526 0.507339 2 15 0 2.312290 -2.439009 -0.976409 3 8 0 1.214952 -1.217272 -0.858919 4 8 0 -0.908786 -0.228089 -0.095421 5 8 0 3.580384 -1.954664 -0.120234 6 8 0 0.264869 -1.975179 1.379295 7 8 0 2.731943 -2.381139 -2.495706 8 8 0 4.262582 -0.132705 -2.287153 9 8 0 -4.800517 3.138990 -1.861800 10 8 0 -2.847650 3.750676 -0.193874 11 8 0 3.835264 2.162938 0.590218 12 8 0 6.496002 1.304550 -1.661122 13 8 0 5.646165 -0.271233 2.851663 14 8 0 -3.613366 0.341339 -0.840868 15 8 0 5.473606 -0.842475 0.258606 16 8 0 1.265456 0.429630 1.158476 17 8 0 1.743949 -3.696330 -0.445418 18 8 0 6.541557 1.755136 2.508023 19 8 0 -5.176306 0.690671 1.714499 20 8 0 -8.518504 -2.418758 1.487095 21 7 0 -5.908467 0.067567 -0.382725 22 7 0 -6.847709 -0.858638 1.543277 23 6 0 -1.700178 0.803183 0.542720 24 6 0 4.076315 -0.640301 0.102437 25 6 0 -4.899202 0.891819 -1.061078 26 6 0 -2.679691 1.356014 -0.470063 27 6 0 3.799992 0.357661 -1.030316 28 6 0 -4.850550 2.384517 -0.663504 29 6 0 -3.510396 2.518663 0.098509 30 6 0 4.420645 1.704153 -0.617054 31 6 0 5.924829 1.530814 -0.362969 32 6 0 6.220397 0.344793 0.573911 33 6 0 6.130775 0.709592 2.073617 34 6 0 -5.917640 0.012962 1.015866 35 6 0 -7.754128 -1.703902 0.862825 36 6 0 -6.741252 -0.748265 -1.128547 37 6 0 -7.638790 -1.595434 -0.583931 38 1 0 0.577148 -2.806460 0.939305 39 1 0 3.377686 -1.640490 -2.658787 40 1 0 5.228520 0.020771 -2.334813 41 1 0 -4.136120 3.838054 -1.706539 42 1 0 -3.090071 4.394392 0.489134 43 1 0 2.896641 1.892971 0.631976 44 1 0 7.462150 1.269938 -1.581726 45 1 0 5.456938 -1.043764 2.281281 46 1 0 -6.871776 -0.899782 2.556651 47 1 0 -1.043374 1.605896 0.891857 48 1 0 -2.241769 0.364244 1.386377 49 1 0 3.633574 -0.282314 1.034542 50 1 0 -5.151352 0.844156 -2.124635 51 1 0 -2.136762 1.711544 -1.357171 52 1 0 2.728349 0.503961 -1.139896 53 1 0 -5.715793 2.674487 -0.055920 54 1 0 -3.673192 2.396313 1.169705 55 1 0 4.292852 2.427614 -1.433662 56 1 0 6.323605 2.438939 0.100223 57 1 0 7.261884 0.040188 0.412101 58 1 0 -6.621082 -0.651951 -2.202338 59 1 0 -8.278370 -2.214489 -1.198914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1880524 0.0372075 0.0351577 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5033.6066361794 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22200233 A.U. after 12 cycles Convg = 0.8445D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006705335 RMS 0.000762293 Step number 47 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.68D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00229 0.00292 0.00401 0.00437 0.00570 Eigenvalues --- 0.00743 0.00916 0.00987 0.01124 0.01182 Eigenvalues --- 0.01236 0.01306 0.01380 0.01453 0.01514 Eigenvalues --- 0.02038 0.02436 0.02509 0.02607 0.02640 Eigenvalues --- 0.02674 0.02746 0.02786 0.02835 0.03034 Eigenvalues --- 0.03181 0.03325 0.03492 0.03502 0.03740 Eigenvalues --- 0.03789 0.04218 0.04367 0.04484 0.04861 Eigenvalues --- 0.04907 0.05096 0.05103 0.05312 0.05406 Eigenvalues --- 0.05518 0.05574 0.05651 0.05742 0.05831 Eigenvalues --- 0.05888 0.06007 0.06338 0.06369 0.06545 Eigenvalues --- 0.06679 0.06780 0.07090 0.07276 0.07633 Eigenvalues --- 0.07656 0.07900 0.08264 0.08610 0.09191 Eigenvalues --- 0.10607 0.11137 0.11622 0.12027 0.12766 Eigenvalues --- 0.13952 0.14021 0.14911 0.15129 0.15452 Eigenvalues --- 0.15711 0.15770 0.15944 0.15999 0.16002 Eigenvalues --- 0.16035 0.16084 0.16188 0.16295 0.16447 Eigenvalues --- 0.16524 0.16693 0.16870 0.17197 0.17379 Eigenvalues --- 0.18226 0.18832 0.18916 0.19794 0.20543 Eigenvalues --- 0.20861 0.21325 0.21863 0.22043 0.22413 Eigenvalues --- 0.23107 0.23581 0.23748 0.24260 0.24615 Eigenvalues --- 0.24866 0.25055 0.25214 0.25520 0.25861 Eigenvalues --- 0.26087 0.26480 0.26773 0.27492 0.27918 Eigenvalues --- 0.28099 0.29065 0.29647 0.30662 0.33643 Eigenvalues --- 0.33794 0.33958 0.34129 0.34286 0.34293 Eigenvalues --- 0.34423 0.34427 0.34448 0.34726 0.35329 Eigenvalues --- 0.36117 0.37007 0.37466 0.38099 0.38315 Eigenvalues --- 0.39202 0.39727 0.41201 0.41504 0.42028 Eigenvalues --- 0.42731 0.43093 0.46682 0.48496 0.48856 Eigenvalues --- 0.50500 0.51163 0.51355 0.51495 0.51767 Eigenvalues --- 0.51842 0.52453 0.53463 0.54950 0.55417 Eigenvalues --- 0.57607 0.61031 0.61809 0.62051 0.64979 Eigenvalues --- 0.66208 0.71041 0.73841 0.78586 0.81761 Eigenvalues --- 0.84978 0.91920 0.92823 0.94264 0.94826 Eigenvalues --- 0.96323 0.97571 1.00601 1.02104 1.12829 Eigenvalues --- 1.187481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.299 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.94618 -0.10570 0.15952 Cosine: 0.957 > 0.840 Length: 1.080 GDIIS step was calculated using 3 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.07247915 RMS(Int)= 0.00058667 Iteration 2 RMS(Cart)= 0.00141343 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09502 -0.00461 -0.00219 -0.00355 -0.00573 3.08928 R2 3.01190 -0.00049 -0.00059 -0.00098 -0.00157 3.01033 R3 3.00799 0.00212 0.00117 0.00083 0.00200 3.01000 R4 2.80680 0.00013 0.00025 0.00061 0.00086 2.80765 R5 3.11122 -0.00257 0.00357 -0.00221 0.00136 3.11258 R6 3.03281 0.00306 0.00002 0.00062 0.00064 3.03345 R7 2.98057 0.00042 -0.00054 0.00038 -0.00016 2.98041 R8 2.79387 -0.00104 -0.00052 -0.00074 -0.00126 2.79261 R9 2.73655 0.00070 0.00028 0.00061 0.00089 2.73744 R10 2.68785 0.00087 0.00121 -0.00201 -0.00080 2.68705 R11 1.87277 -0.00163 -0.00081 -0.00149 -0.00230 1.87047 R12 1.88228 0.00075 -0.00130 0.00272 0.00142 1.88371 R13 2.69516 -0.00013 -0.00017 0.00092 0.00075 2.69591 R14 1.85045 0.00010 0.00052 -0.00037 0.00015 1.85060 R15 2.67758 -0.00123 0.00000 -0.00136 -0.00135 2.67623 R16 1.84596 -0.00020 0.00016 0.00010 0.00026 1.84623 R17 2.70077 -0.00052 -0.00028 -0.00039 -0.00067 2.70010 R18 1.83181 0.00022 0.00013 0.00006 0.00020 1.83200 R19 2.67959 -0.00107 0.00013 -0.00218 -0.00205 2.67754 R20 1.84734 -0.00120 -0.00046 0.00090 0.00044 1.84777 R21 2.71400 -0.00004 0.00061 -0.00027 0.00034 2.71434 R22 1.83308 -0.00006 0.00004 -0.00001 0.00003 1.83311 R23 2.53690 0.00186 -0.00057 0.00236 0.00180 2.53869 R24 1.84957 -0.00060 -0.00070 0.00054 -0.00017 1.84940 R25 2.67575 0.00014 0.00009 0.00041 0.00050 2.67625 R26 2.69828 -0.00012 0.00012 -0.00037 -0.00025 2.69803 R27 2.68427 0.00166 0.00028 0.00316 0.00345 2.68772 R28 2.71669 -0.00070 -0.00074 0.00113 0.00041 2.71709 R29 2.27601 0.00000 0.00028 -0.00066 -0.00039 2.27562 R30 2.31208 -0.00018 0.00026 -0.00039 -0.00013 2.31195 R31 2.30283 -0.00025 0.00005 -0.00021 -0.00015 2.30268 R32 2.77614 -0.00044 -0.00040 0.00019 -0.00020 2.77594 R33 2.64502 0.00001 -0.00067 0.00079 0.00012 2.64514 R34 2.61532 -0.00023 -0.00024 -0.00000 -0.00024 2.61508 R35 2.60678 -0.00047 -0.00054 0.00025 -0.00029 2.60649 R36 2.67186 0.00027 -0.00014 0.00034 0.00020 2.67206 R37 1.91712 -0.00019 -0.00040 0.00033 -0.00007 1.91705 R38 2.86017 -0.00029 0.00004 -0.00035 -0.00031 2.85986 R39 2.06805 0.00001 -0.00007 0.00002 -0.00005 2.06800 R40 2.06815 -0.00021 -0.00007 -0.00043 -0.00050 2.06765 R41 2.90023 -0.00154 -0.00187 0.00067 -0.00122 2.89901 R42 2.06404 0.00056 -0.00028 0.00128 0.00100 2.06504 R43 2.92058 -0.00006 -0.00048 0.00089 0.00041 2.92099 R44 2.06751 0.00014 0.00010 0.00002 0.00012 2.06763 R45 2.90619 -0.00005 -0.00019 0.00027 0.00008 2.90627 R46 2.07710 -0.00007 -0.00019 0.00004 -0.00015 2.07694 R47 2.90860 -0.00017 -0.00028 0.00048 0.00018 2.90878 R48 2.05436 0.00159 0.00056 0.00090 0.00146 2.05582 R49 2.92430 0.00025 -0.00053 0.00149 0.00096 2.92526 R50 2.07172 0.00029 0.00035 0.00005 0.00040 2.07212 R51 2.06052 0.00017 0.00021 -0.00018 0.00002 2.06055 R52 2.90131 0.00035 -0.00000 0.00222 0.00221 2.90352 R53 2.07576 0.00032 0.00011 0.00036 0.00047 2.07623 R54 2.91027 -0.00042 0.00037 -0.00135 -0.00096 2.90930 R55 2.06859 0.00008 -0.00016 0.00033 0.00016 2.06875 R56 2.92159 -0.00098 -0.00061 -0.00111 -0.00172 2.91986 R57 2.07325 0.00021 0.00008 0.00012 0.00020 2.07344 R58 2.75030 -0.00010 -0.00074 0.00075 0.00002 2.75031 R59 2.54929 0.00011 0.00008 -0.00003 0.00005 2.54934 R60 2.04993 -0.00022 -0.00048 0.00034 -0.00014 2.04979 R61 2.04449 -0.00021 -0.00040 0.00026 -0.00015 2.04434 A1 1.73413 0.00025 -0.00014 0.00020 0.00006 1.73419 A2 1.81695 -0.00176 0.00015 0.00173 0.00187 1.81882 A3 1.97115 0.00020 0.00036 -0.00110 -0.00073 1.97042 A4 1.87722 0.00106 0.00109 0.00124 0.00234 1.87956 A5 2.00361 0.00051 -0.00077 0.00198 0.00122 2.00482 A6 2.02939 -0.00035 -0.00054 -0.00347 -0.00401 2.02538 A7 1.83860 0.00202 0.00424 -0.00452 -0.00027 1.83833 A8 1.79143 -0.00143 -0.00385 0.00018 -0.00367 1.78777 A9 1.92755 -0.00031 -0.00049 0.00296 0.00251 1.93005 A10 1.86771 -0.00058 -0.00040 0.00195 0.00153 1.86924 A11 1.94851 0.00015 -0.00006 -0.00063 -0.00068 1.94783 A12 2.07081 0.00029 0.00076 -0.00046 0.00032 2.07113 A13 2.21513 -0.00671 -0.00069 -0.00230 -0.00299 2.21213 A14 2.10787 -0.00070 0.00092 -0.00112 -0.00020 2.10767 A15 2.26256 0.00198 0.00315 0.00363 0.00678 2.26934 A16 1.98318 -0.00022 0.00033 0.00019 0.00052 1.98370 A17 1.93637 -0.00024 -0.00195 0.00007 -0.00188 1.93449 A18 1.88489 -0.00125 0.00012 -0.00341 -0.00329 1.88160 A19 1.84487 -0.00110 -0.00010 -0.00289 -0.00299 1.84188 A20 1.88845 0.00034 -0.00011 0.00112 0.00102 1.88947 A21 1.92133 0.00120 0.00095 0.00379 0.00474 1.92607 A22 1.90472 -0.00005 -0.00014 -0.00020 -0.00034 1.90438 A23 1.88464 0.00010 0.00017 0.00090 0.00107 1.88571 A24 1.93684 0.00011 -0.00007 0.00127 0.00120 1.93804 A25 2.00156 0.00045 0.00104 -0.00125 -0.00010 2.00146 A26 2.08035 -0.00036 0.00030 -0.00048 -0.00018 2.08017 A27 2.08898 0.00036 -0.00027 0.00070 0.00043 2.08941 A28 2.10777 0.00000 -0.00002 -0.00019 -0.00021 2.10756 A29 2.24717 -0.00007 -0.00037 0.00027 -0.00010 2.24707 A30 2.00814 0.00010 0.00030 -0.00000 0.00029 2.00843 A31 2.02782 -0.00003 0.00007 -0.00026 -0.00019 2.02763 A32 1.89538 0.00043 -0.00027 0.00134 0.00107 1.89645 A33 1.91235 -0.00052 -0.00003 -0.00257 -0.00260 1.90975 A34 1.90130 0.00007 0.00032 0.00038 0.00070 1.90200 A35 1.91131 0.00033 0.00085 0.00112 0.00197 1.91328 A36 1.91991 -0.00038 -0.00050 -0.00120 -0.00170 1.91821 A37 1.92331 0.00008 -0.00037 0.00092 0.00055 1.92386 A38 1.80151 -0.00093 0.00082 -0.00115 -0.00035 1.80116 A39 2.00706 0.00067 -0.00082 0.00814 0.00730 2.01436 A40 1.87039 0.00083 -0.00093 0.00128 0.00037 1.87076 A41 1.92923 0.00047 0.00043 -0.00260 -0.00215 1.92708 A42 1.93004 0.00062 0.00071 -0.00035 0.00034 1.93038 A43 1.92172 -0.00154 -0.00015 -0.00501 -0.00516 1.91656 A44 1.91128 -0.00020 -0.00012 -0.00103 -0.00115 1.91013 A45 1.88272 -0.00005 -0.00033 0.00028 -0.00006 1.88266 A46 1.92148 0.00011 0.00040 0.00006 0.00046 1.92194 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0.00328 2.76324 D141 0.73241 0.00031 -0.00405 0.00799 0.00393 0.73635 D142 0.77944 -0.00033 -0.00589 0.00722 0.00134 0.78078 D143 -1.48588 -0.00018 -0.00385 0.00667 0.00282 -1.48306 D144 2.76976 0.00013 -0.00295 0.00642 0.00347 2.77323 D145 2.88700 -0.00017 -0.00570 0.01018 0.00449 2.89149 D146 0.62168 -0.00002 -0.00366 0.00963 0.00596 0.62764 D147 -1.40587 0.00029 -0.00276 0.00938 0.00662 -1.39925 D148 0.24614 0.00045 -0.00141 0.01112 0.00969 0.25583 D149 -2.97283 0.00024 -0.00138 0.00477 0.00337 -2.96946 D150 2.52529 0.00003 -0.00151 0.00751 0.00602 2.53131 D151 -0.69368 -0.00017 -0.00148 0.00116 -0.00030 -0.69398 D152 -1.70426 0.00005 -0.00236 0.00977 0.00741 -1.69686 D153 1.35995 -0.00016 -0.00233 0.00342 0.00109 1.36104 D154 3.13667 0.00005 0.00088 -0.00082 0.00006 3.13674 D155 -0.01644 0.00009 0.00166 -0.00094 0.00072 -0.01572 D156 -0.00592 0.00002 0.00018 0.00003 0.00021 -0.00572 D157 3.12415 0.00007 0.00096 -0.00009 0.00086 3.12501 D158 -0.01856 0.00000 0.00012 -0.00026 -0.00014 -0.01870 D159 3.13493 -0.00005 -0.00069 -0.00013 -0.00082 3.13411 D160 3.12830 0.00003 0.00025 0.00061 0.00086 3.12916 D161 -0.00140 -0.00002 -0.00055 0.00074 0.00018 -0.00121 Item Value Threshold Converged? Maximum Force 0.006705 0.002500 NO RMS Force 0.000762 0.001667 YES Maximum Displacement 0.272006 0.010000 NO RMS Displacement 0.072523 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.502429 -0.700340 0.454449 2 15 0 2.351005 -2.402091 -1.060195 3 8 0 1.237892 -1.196299 -0.918731 4 8 0 -0.909658 -0.274209 -0.147267 5 8 0 3.601060 -1.932285 -0.169451 6 8 0 0.288504 -2.039924 1.289212 7 8 0 2.788121 -2.285099 -2.571054 8 8 0 4.251692 0.004897 -2.268436 9 8 0 -4.803162 3.110340 -1.878309 10 8 0 -2.816079 3.694489 -0.244161 11 8 0 3.845181 2.129743 0.740184 12 8 0 6.480559 1.418638 -1.589657 13 8 0 5.703556 -0.402359 2.842408 14 8 0 -3.658297 0.298508 -0.853173 15 8 0 5.496250 -0.826599 0.222995 16 8 0 1.241284 0.387888 1.145314 17 8 0 1.792501 -3.683606 -0.580980 18 8 0 6.570447 1.651459 2.599193 19 8 0 -5.180558 0.707837 1.722608 20 8 0 -8.574587 -2.349029 1.575413 21 7 0 -5.950045 0.072790 -0.357825 22 7 0 -6.876710 -0.817404 1.591262 23 6 0 -1.722623 0.728855 0.509513 24 6 0 4.093845 -0.625507 0.097700 25 6 0 -4.936576 0.872436 -1.058754 26 6 0 -2.700007 1.295319 -0.497531 27 6 0 3.798039 0.423200 -0.982182 28 6 0 -4.852854 2.367119 -0.673829 29 6 0 -3.499963 2.479914 0.069948 30 6 0 4.413846 1.749136 -0.500520 31 6 0 5.923793 1.576064 -0.274980 32 6 0 6.239899 0.346237 0.595526 33 6 0 6.163965 0.627526 2.112932 34 6 0 -5.940264 0.032943 1.041321 35 6 0 -7.807365 -1.653881 0.932802 36 6 0 -6.807509 -0.736021 -1.082805 37 6 0 -7.711430 -1.561973 -0.516526 38 1 0 0.611530 -2.852637 0.825663 39 1 0 3.409644 -1.516836 -2.701901 40 1 0 5.219054 0.152247 -2.307343 41 1 0 -4.109036 3.784112 -1.741520 42 1 0 -3.035781 4.351014 0.434476 43 1 0 2.918666 1.822658 0.798149 44 1 0 7.448112 1.395609 -1.524158 45 1 0 5.517693 -1.145818 2.233721 46 1 0 -6.886529 -0.848205 2.605203 47 1 0 -1.078659 1.529118 0.886959 48 1 0 -2.267489 0.260696 1.334812 49 1 0 3.664388 -0.307039 1.050746 50 1 0 -5.206179 0.821249 -2.117922 51 1 0 -2.156852 1.632208 -1.391649 52 1 0 2.723284 0.564938 -1.073413 53 1 0 -5.703538 2.678178 -0.055826 54 1 0 -3.651166 2.372775 1.144480 55 1 0 4.268742 2.516079 -1.273742 56 1 0 6.324102 2.462936 0.226679 57 1 0 7.282509 0.059843 0.408890 58 1 0 -6.702187 -0.652179 -2.159121 59 1 0 -8.370976 -2.175527 -1.115591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1892774 0.0368270 0.0349582 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.5532603644 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22241235 A.U. after 12 cycles Convg = 0.4692D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007636243 RMS 0.000600090 Step number 48 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 2.08D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00231 0.00297 0.00408 0.00439 0.00580 Eigenvalues --- 0.00710 0.00954 0.00985 0.01143 0.01193 Eigenvalues --- 0.01239 0.01313 0.01386 0.01498 0.01588 Eigenvalues --- 0.02041 0.02435 0.02549 0.02606 0.02641 Eigenvalues --- 0.02674 0.02746 0.02763 0.02836 0.02901 Eigenvalues --- 0.03260 0.03333 0.03482 0.03511 0.03702 Eigenvalues --- 0.03793 0.04184 0.04404 0.04504 0.04858 Eigenvalues --- 0.04884 0.05067 0.05116 0.05294 0.05404 Eigenvalues --- 0.05537 0.05591 0.05674 0.05754 0.05820 Eigenvalues --- 0.05890 0.06016 0.06324 0.06369 0.06606 Eigenvalues --- 0.06717 0.06790 0.07091 0.07254 0.07651 Eigenvalues --- 0.07653 0.07920 0.08280 0.08630 0.08978 Eigenvalues --- 0.10617 0.11163 0.11628 0.12082 0.12741 Eigenvalues --- 0.13921 0.14175 0.14928 0.14974 0.15412 Eigenvalues --- 0.15757 0.15799 0.15948 0.15998 0.16002 Eigenvalues --- 0.16046 0.16085 0.16159 0.16280 0.16420 Eigenvalues --- 0.16503 0.16665 0.16882 0.17234 0.17291 Eigenvalues --- 0.18206 0.18746 0.18948 0.19784 0.20463 Eigenvalues --- 0.20585 0.21341 0.21918 0.22069 0.22417 Eigenvalues --- 0.22664 0.23359 0.23699 0.24211 0.24606 Eigenvalues --- 0.24865 0.25044 0.25083 0.25498 0.25915 Eigenvalues --- 0.26078 0.26435 0.26610 0.27181 0.27900 Eigenvalues --- 0.28065 0.28295 0.29644 0.30596 0.33643 Eigenvalues --- 0.33889 0.33960 0.34135 0.34270 0.34287 Eigenvalues --- 0.34413 0.34429 0.34451 0.34628 0.34865 Eigenvalues --- 0.36250 0.36705 0.37522 0.37979 0.38178 Eigenvalues --- 0.39082 0.39873 0.41175 0.41535 0.41867 Eigenvalues --- 0.42672 0.43120 0.46479 0.48497 0.48881 Eigenvalues --- 0.50307 0.51162 0.51371 0.51430 0.51532 Eigenvalues --- 0.51848 0.52325 0.53365 0.54947 0.55293 Eigenvalues --- 0.57573 0.61031 0.61605 0.62037 0.64728 Eigenvalues --- 0.66364 0.70650 0.73443 0.78357 0.81644 Eigenvalues --- 0.86182 0.91206 0.92378 0.94265 0.94830 Eigenvalues --- 0.96310 0.97490 1.00202 1.01377 1.07688 Eigenvalues --- 1.154301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.175 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.25539 -0.04024 -0.27410 0.05895 Cosine: 0.904 > 0.710 Length: 0.993 GDIIS step was calculated using 4 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.09393262 RMS(Int)= 0.00086317 Iteration 2 RMS(Cart)= 0.00265145 RMS(Int)= 0.00002675 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00002675 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08928 -0.00270 -0.00367 -0.00264 -0.00632 3.08297 R2 3.01033 -0.00003 -0.00088 -0.00074 -0.00162 3.00871 R3 3.01000 0.00152 0.00034 0.00169 0.00203 3.01203 R4 2.80765 0.00012 0.00090 0.00130 0.00220 2.80986 R5 3.11258 -0.00283 0.00076 -0.00237 -0.00161 3.11098 R6 3.03345 0.00186 -0.00094 0.00396 0.00302 3.03648 R7 2.98041 0.00044 -0.00004 0.00012 0.00008 2.98050 R8 2.79261 -0.00057 -0.00064 -0.00030 -0.00093 2.79168 R9 2.73744 0.00079 -0.00010 0.00278 0.00269 2.74012 R10 2.68705 -0.00015 -0.00146 0.00077 -0.00069 2.68636 R11 1.87047 -0.00075 -0.00125 -0.00030 -0.00155 1.86892 R12 1.88371 0.00030 0.00039 0.00405 0.00444 1.88815 R13 2.69591 -0.00024 0.00046 0.00117 0.00163 2.69754 R14 1.85060 0.00011 -0.00027 0.00016 -0.00011 1.85049 R15 2.67623 -0.00070 -0.00008 -0.00263 -0.00271 2.67352 R16 1.84623 -0.00012 0.00004 -0.00024 -0.00020 1.84602 R17 2.70010 -0.00031 0.00021 -0.00184 -0.00163 2.69847 R18 1.83200 0.00010 -0.00001 0.00017 0.00016 1.83217 R19 2.67754 -0.00033 -0.00050 -0.00217 -0.00267 2.67487 R20 1.84777 -0.00088 0.00131 -0.00107 0.00024 1.84802 R21 2.71434 -0.00001 0.00014 -0.00062 -0.00048 2.71385 R22 1.83311 -0.00010 0.00002 -0.00027 -0.00025 1.83286 R23 2.53869 0.00132 0.00059 0.00347 0.00406 2.54276 R24 1.84940 -0.00054 0.00039 0.00015 0.00054 1.84994 R25 2.67625 -0.00005 0.00027 0.00007 0.00034 2.67659 R26 2.69803 0.00007 -0.00033 0.00003 -0.00031 2.69773 R27 2.68772 0.00042 0.00063 0.00313 0.00371 2.69143 R28 2.71709 -0.00071 0.00139 -0.00180 -0.00043 2.71667 R29 2.27562 0.00022 -0.00034 -0.00015 -0.00049 2.27513 R30 2.31195 0.00001 -0.00009 -0.00042 -0.00051 2.31144 R31 2.30268 -0.00014 -0.00002 -0.00039 -0.00041 2.30228 R32 2.77594 -0.00015 -0.00008 -0.00004 -0.00012 2.77582 R33 2.64514 -0.00005 0.00011 0.00129 0.00140 2.64654 R34 2.61508 -0.00015 0.00012 -0.00017 -0.00005 2.61503 R35 2.60649 -0.00036 0.00023 -0.00010 0.00013 2.60662 R36 2.67206 0.00022 -0.00009 0.00104 0.00095 2.67301 R37 1.91705 -0.00015 0.00012 0.00039 0.00051 1.91755 R38 2.85986 -0.00021 0.00007 -0.00117 -0.00110 2.85877 R39 2.06800 -0.00001 -0.00002 -0.00017 -0.00019 2.06781 R40 2.06765 -0.00011 -0.00010 -0.00062 -0.00071 2.06694 R41 2.89901 -0.00091 -0.00003 -0.00015 -0.00019 2.89882 R42 2.06504 0.00007 -0.00001 0.00026 0.00025 2.06529 R43 2.92099 0.00016 -0.00028 0.00228 0.00200 2.92299 R44 2.06763 0.00006 -0.00001 0.00015 0.00014 2.06777 R45 2.90627 -0.00011 0.00030 -0.00022 0.00007 2.90634 R46 2.07694 -0.00005 0.00001 0.00003 0.00004 2.07698 R47 2.90878 0.00001 -0.00009 -0.00006 -0.00014 2.90864 R48 2.05582 0.00086 -0.00086 0.00268 0.00182 2.05763 R49 2.92526 0.00021 0.00032 0.00140 0.00172 2.92697 R50 2.07212 0.00011 -0.00007 0.00027 0.00020 2.07232 R51 2.06055 0.00014 -0.00004 0.00034 0.00030 2.06084 R52 2.90352 0.00016 0.00110 0.00146 0.00261 2.90613 R53 2.07623 0.00011 0.00008 0.00062 0.00070 2.07693 R54 2.90930 -0.00003 -0.00023 -0.00075 -0.00097 2.90834 R55 2.06875 -0.00001 0.00015 0.00020 0.00034 2.06910 R56 2.91986 -0.00067 0.00005 -0.00280 -0.00275 2.91712 R57 2.07344 0.00016 -0.00014 0.00063 0.00049 2.07393 R58 2.75031 -0.00014 0.00028 0.00078 0.00106 2.75137 R59 2.54934 0.00010 -0.00008 0.00010 0.00002 2.54936 R60 2.04979 -0.00017 0.00012 0.00036 0.00048 2.05027 R61 2.04434 -0.00015 0.00010 0.00030 0.00040 2.04474 A1 1.73419 0.00061 0.00187 -0.00076 0.00110 1.73529 A2 1.81882 -0.00170 -0.00037 0.00135 0.00097 1.81980 A3 1.97042 0.00006 -0.00030 -0.00042 -0.00073 1.96969 A4 1.87956 0.00053 0.00145 0.00300 0.00444 1.88400 A5 2.00482 0.00067 -0.00047 0.00432 0.00385 2.00868 A6 2.02538 -0.00024 -0.00163 -0.00674 -0.00837 2.01701 A7 1.83833 -0.00102 -0.00156 -0.00422 -0.00578 1.83255 A8 1.78777 -0.00018 -0.00135 -0.00146 -0.00281 1.78496 A9 1.93005 -0.00000 -0.00018 0.00290 0.00271 1.93277 A10 1.86924 0.00020 0.00194 0.00157 0.00348 1.87272 A11 1.94783 0.00045 -0.00163 0.00033 -0.00131 1.94652 A12 2.07113 0.00033 0.00242 0.00014 0.00256 2.07369 A13 2.21213 -0.00764 0.00400 -0.02403 -0.02002 2.19211 A14 2.10767 0.00003 0.00138 0.00074 0.00212 2.10978 A15 2.26934 -0.00269 0.00311 -0.00435 -0.00123 2.26811 A16 1.98370 -0.00014 -0.00017 0.00185 0.00168 1.98538 A17 1.93449 -0.00043 -0.00024 -0.00431 -0.00455 1.92993 A18 1.88160 -0.00099 -0.00002 -0.00543 -0.00545 1.87614 A19 1.84188 -0.00034 -0.00106 -0.00095 -0.00201 1.83987 A20 1.88947 0.00026 0.00002 0.00241 0.00243 1.89189 A21 1.92607 0.00014 0.00199 0.00228 0.00427 1.93033 A22 1.90438 -0.00004 -0.00016 0.00055 0.00039 1.90476 A23 1.88571 -0.00018 0.00011 -0.00081 -0.00070 1.88501 A24 1.93804 0.00011 0.00001 0.00150 0.00150 1.93954 A25 2.00146 0.00010 -0.00551 0.00223 -0.00354 1.99792 A26 2.08017 -0.00009 -0.00018 -0.00013 -0.00031 2.07986 A27 2.08941 0.00013 0.00014 0.00037 0.00051 2.08992 A28 2.10756 -0.00005 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0.00689 0.01014 2.77338 D141 0.73635 0.00011 0.00146 0.00832 0.00978 0.74612 D142 0.78078 0.00007 0.00147 0.00564 0.00713 0.78791 D143 -1.48306 -0.00004 0.00206 0.00598 0.00806 -1.47500 D144 2.77323 0.00005 0.00030 0.00740 0.00770 2.78093 D145 2.89149 0.00007 0.00312 0.00658 0.00971 2.90119 D146 0.62764 -0.00004 0.00372 0.00691 0.01064 0.63828 D147 -1.39925 0.00005 0.00195 0.00833 0.01028 -1.38897 D148 0.25583 -0.00002 0.00759 -0.00902 -0.00139 0.25444 D149 -2.96946 0.00010 0.00458 -0.00979 -0.00516 -2.97462 D150 2.53131 -0.00015 0.00570 -0.01169 -0.00604 2.52527 D151 -0.69398 -0.00003 0.00270 -0.01246 -0.00981 -0.70379 D152 -1.69686 -0.00019 0.00783 -0.01167 -0.00384 -1.70070 D153 1.36104 -0.00007 0.00482 -0.01244 -0.00761 1.35343 D154 3.13674 0.00007 -0.00118 0.00404 0.00286 3.13960 D155 -0.01572 0.00009 -0.00146 0.00404 0.00258 -0.01314 D156 -0.00572 0.00002 -0.00110 0.00292 0.00182 -0.00390 D157 3.12501 0.00004 -0.00138 0.00292 0.00154 3.12655 D158 -0.01870 -0.00001 0.00016 -0.00171 -0.00155 -0.02025 D159 3.13411 -0.00004 0.00045 -0.00171 -0.00125 3.13286 D160 3.12916 -0.00000 0.00029 -0.00069 -0.00040 3.12877 D161 -0.00121 -0.00003 0.00059 -0.00068 -0.00010 -0.00131 Item Value Threshold Converged? Maximum Force 0.007636 0.002500 NO RMS Force 0.000600 0.001667 YES Maximum Displacement 0.373213 0.010000 NO RMS Displacement 0.094498 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.534553 -0.714399 0.349080 2 15 0 2.389219 -2.381924 -1.160264 3 8 0 1.262938 -1.188134 -1.031723 4 8 0 -0.890206 -0.308024 -0.233866 5 8 0 3.593774 -1.922151 -0.201319 6 8 0 0.358143 -2.061646 1.182331 7 8 0 2.884988 -2.216215 -2.648332 8 8 0 4.264434 0.103742 -2.233223 9 8 0 -4.816344 3.047717 -1.949127 10 8 0 -2.782072 3.650152 -0.381151 11 8 0 3.760945 2.105335 0.844296 12 8 0 6.456559 1.512700 -1.449532 13 8 0 5.598201 -0.485213 2.888004 14 8 0 -3.675667 0.251616 -0.882145 15 8 0 5.473357 -0.803797 0.246643 16 8 0 1.266804 0.377995 1.042903 17 8 0 1.825604 -3.680548 -0.737997 18 8 0 6.446632 1.587827 2.750809 19 8 0 -5.121515 0.751832 1.724272 20 8 0 -8.524933 -2.297757 1.761445 21 7 0 -5.952417 0.061771 -0.315417 22 7 0 -6.822480 -0.772515 1.684660 23 6 0 -1.708357 0.689307 0.428323 24 6 0 4.068184 -0.618073 0.107140 25 6 0 -4.953806 0.833194 -1.067311 26 6 0 -2.698510 1.244885 -0.571414 27 6 0 3.775975 0.463208 -0.940986 28 6 0 -4.844254 2.337796 -0.725695 29 6 0 -3.471544 2.453658 -0.017671 30 6 0 4.362003 1.777394 -0.394561 31 6 0 5.870736 1.618492 -0.142615 32 6 0 6.187231 0.362909 0.689217 33 6 0 6.064901 0.580841 2.212523 34 6 0 -5.902064 0.061085 1.084164 35 6 0 -7.776709 -1.621990 1.077498 36 6 0 -6.835523 -0.761462 -0.991698 37 6 0 -7.725597 -1.567263 -0.376538 38 1 0 0.641481 -2.872876 0.692710 39 1 0 3.478612 -1.417065 -2.733778 40 1 0 5.232000 0.254459 -2.234602 41 1 0 -4.103548 3.708287 -1.849864 42 1 0 -2.974333 4.328352 0.284500 43 1 0 2.843873 1.767824 0.881832 44 1 0 7.422850 1.513733 -1.365836 45 1 0 5.439769 -1.205589 2.244349 46 1 0 -6.798743 -0.779728 2.699082 47 1 0 -1.067069 1.493214 0.802275 48 1 0 -2.244910 0.215278 1.255217 49 1 0 3.623445 -0.329258 1.062774 50 1 0 -5.254414 0.756397 -2.116620 51 1 0 -2.168345 1.551038 -1.484212 52 1 0 2.699894 0.590385 -1.048125 53 1 0 -5.674823 2.673260 -0.093080 54 1 0 -3.598820 2.377594 1.062754 55 1 0 4.223910 2.569528 -1.143825 56 1 0 6.247964 2.494003 0.395929 57 1 0 7.240104 0.102027 0.522301 58 1 0 -6.763307 -0.705838 -2.072819 59 1 0 -8.407013 -2.192297 -0.938488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1879325 0.0370414 0.0353316 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5041.5286376288 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22252415 A.U. after 11 cycles Convg = 0.7681D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005517921 RMS 0.000760719 Step number 49 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.95D-01 RLast= 2.24D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00225 0.00323 0.00341 0.00524 0.00621 Eigenvalues --- 0.00731 0.00963 0.00989 0.01128 0.01220 Eigenvalues --- 0.01222 0.01315 0.01433 0.01494 0.01637 Eigenvalues --- 0.02042 0.02405 0.02539 0.02597 0.02631 Eigenvalues --- 0.02648 0.02679 0.02747 0.02819 0.02840 Eigenvalues --- 0.03257 0.03317 0.03494 0.03507 0.03667 Eigenvalues --- 0.03793 0.04185 0.04402 0.04506 0.04823 Eigenvalues --- 0.04866 0.05020 0.05121 0.05303 0.05397 Eigenvalues --- 0.05539 0.05597 0.05660 0.05769 0.05813 Eigenvalues --- 0.05891 0.06019 0.06289 0.06394 0.06590 Eigenvalues --- 0.06753 0.06912 0.07091 0.07239 0.07638 Eigenvalues --- 0.07687 0.07921 0.08288 0.08529 0.08646 Eigenvalues --- 0.10625 0.11186 0.11631 0.12173 0.12738 Eigenvalues --- 0.13764 0.14098 0.14921 0.15265 0.15439 Eigenvalues --- 0.15771 0.15788 0.15953 0.15985 0.16007 Eigenvalues --- 0.16041 0.16052 0.16198 0.16351 0.16378 Eigenvalues --- 0.16581 0.16729 0.16965 0.17189 0.17667 Eigenvalues --- 0.18237 0.18702 0.18903 0.19753 0.20499 Eigenvalues --- 0.21092 0.21390 0.21588 0.22067 0.22417 Eigenvalues --- 0.22518 0.23382 0.23702 0.24475 0.24604 Eigenvalues --- 0.24875 0.24896 0.25084 0.25530 0.25949 Eigenvalues --- 0.26052 0.26335 0.26641 0.27309 0.27890 Eigenvalues --- 0.28015 0.28304 0.29645 0.30575 0.33646 Eigenvalues --- 0.33886 0.33960 0.34100 0.34282 0.34329 Eigenvalues --- 0.34399 0.34428 0.34443 0.34452 0.34780 Eigenvalues --- 0.36617 0.37356 0.37520 0.38090 0.38770 Eigenvalues --- 0.39311 0.40784 0.41203 0.41571 0.41875 Eigenvalues --- 0.42660 0.45007 0.48077 0.48498 0.49149 Eigenvalues --- 0.51067 0.51152 0.51232 0.51427 0.51826 Eigenvalues --- 0.51935 0.53286 0.54683 0.55145 0.56883 Eigenvalues --- 0.59046 0.61032 0.61833 0.62962 0.65690 Eigenvalues --- 0.66330 0.70727 0.73783 0.78446 0.81957 Eigenvalues --- 0.86202 0.90717 0.92848 0.94269 0.94827 Eigenvalues --- 0.96253 0.97535 1.00479 1.02010 1.04989 Eigenvalues --- 1.158441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.392 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.62668 0.72403 -0.64881 0.42350 -0.12540 Cosine: 0.778 > 0.670 Length: 1.422 GDIIS step was calculated using 5 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.07463347 RMS(Int)= 0.00087291 Iteration 2 RMS(Cart)= 0.00205086 RMS(Int)= 0.00003121 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00003120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08297 0.00117 0.00410 -0.00081 0.00328 3.08625 R2 3.00871 -0.00010 0.00090 -0.00070 0.00020 3.00891 R3 3.01203 0.00087 -0.00011 0.00084 0.00073 3.01276 R4 2.80986 -0.00138 -0.00157 0.00010 -0.00148 2.80838 R5 3.11098 0.00134 -0.00041 -0.00200 -0.00242 3.10856 R6 3.03648 0.00259 0.00069 0.00085 0.00154 3.03802 R7 2.98050 0.00016 0.00005 0.00124 0.00128 2.98178 R8 2.79168 -0.00050 0.00049 0.00028 0.00078 2.79246 R9 2.74012 0.00069 -0.00029 0.00103 0.00074 2.74086 R10 2.68636 0.00092 0.00150 -0.00024 0.00126 2.68762 R11 1.86892 -0.00037 0.00093 0.00025 0.00118 1.87010 R12 1.88815 -0.00061 -0.00088 0.00077 -0.00010 1.88804 R13 2.69754 -0.00028 -0.00069 -0.00099 -0.00168 2.69585 R14 1.85049 0.00033 0.00041 0.00058 0.00098 1.85147 R15 2.67352 0.00008 0.00016 -0.00160 -0.00144 2.67207 R16 1.84602 0.00012 0.00016 0.00019 0.00034 1.84637 R17 2.69847 -0.00002 -0.00011 0.00022 0.00011 2.69857 R18 1.83217 -0.00002 0.00006 0.00002 0.00008 1.83225 R19 2.67487 -0.00055 0.00021 -0.00129 -0.00108 2.67379 R20 1.84802 -0.00045 -0.00156 -0.00111 -0.00268 1.84534 R21 2.71385 0.00024 0.00007 -0.00012 -0.00004 2.71381 R22 1.83286 0.00000 0.00007 -0.00012 -0.00005 1.83282 R23 2.54276 -0.00002 -0.00094 0.00122 0.00028 2.54304 R24 1.84994 -0.00085 -0.00071 -0.00026 -0.00097 1.84897 R25 2.67659 -0.00007 -0.00017 -0.00100 -0.00117 2.67541 R26 2.69773 0.00026 0.00038 0.00045 0.00082 2.69855 R27 2.69143 -0.00014 0.00012 0.00021 0.00039 2.69182 R28 2.71667 -0.00041 -0.00138 -0.00051 -0.00187 2.71480 R29 2.27513 0.00043 0.00033 0.00009 0.00042 2.27555 R30 2.31144 0.00040 0.00016 0.00018 0.00034 2.31178 R31 2.30228 -0.00003 0.00006 -0.00006 -0.00000 2.30228 R32 2.77582 0.00002 0.00012 0.00026 0.00038 2.77620 R33 2.64654 -0.00053 -0.00042 -0.00018 -0.00061 2.64593 R34 2.61503 -0.00013 -0.00027 -0.00024 -0.00051 2.61452 R35 2.60662 -0.00051 -0.00046 -0.00030 -0.00076 2.60586 R36 2.67301 -0.00005 -0.00004 0.00042 0.00037 2.67339 R37 1.91755 -0.00037 -0.00031 -0.00005 -0.00036 1.91719 R38 2.85877 0.00026 0.00007 0.00051 0.00058 2.85935 R39 2.06781 -0.00007 0.00007 0.00001 0.00009 2.06790 R40 2.06694 0.00004 0.00006 -0.00016 -0.00010 2.06684 R41 2.89882 0.00001 -0.00029 -0.00108 -0.00134 2.89748 R42 2.06529 -0.00056 0.00071 -0.00050 0.00022 2.06551 R43 2.92299 -0.00006 0.00007 -0.00033 -0.00025 2.92274 R44 2.06777 -0.00003 0.00002 -0.00001 0.00001 2.06778 R45 2.90634 -0.00014 -0.00035 0.00046 0.00011 2.90645 R46 2.07698 -0.00008 -0.00009 -0.00020 -0.00029 2.07670 R47 2.90864 0.00064 0.00037 0.00134 0.00170 2.91034 R48 2.05763 -0.00111 0.00148 0.00016 0.00164 2.05927 R49 2.92697 -0.00005 -0.00028 0.00082 0.00055 2.92752 R50 2.07232 0.00006 0.00022 0.00019 0.00041 2.07273 R51 2.06084 0.00004 -0.00009 0.00040 0.00030 2.06115 R52 2.90613 -0.00029 -0.00098 -0.00024 -0.00128 2.90484 R53 2.07693 0.00000 -0.00006 0.00034 0.00028 2.07721 R54 2.90834 0.00013 -0.00010 -0.00005 -0.00018 2.90816 R55 2.06910 -0.00016 -0.00019 -0.00016 -0.00035 2.06875 R56 2.91712 -0.00009 -0.00013 -0.00064 -0.00077 2.91635 R57 2.07393 -0.00001 0.00014 0.00003 0.00017 2.07410 R58 2.75137 -0.00053 -0.00060 -0.00004 -0.00065 2.75073 R59 2.54936 0.00001 0.00012 0.00011 0.00023 2.54959 R60 2.05027 -0.00034 -0.00034 -0.00004 -0.00038 2.04989 R61 2.04474 -0.00029 -0.00030 -0.00007 -0.00037 2.04436 A1 1.73529 -0.00012 -0.00304 0.00179 -0.00125 1.73404 A2 1.81980 -0.00146 0.00147 -0.00088 0.00062 1.82041 A3 1.96969 0.00244 0.00008 -0.00066 -0.00057 1.96912 A4 1.88400 0.00056 -0.00234 0.00095 -0.00139 1.88261 A5 2.00868 -0.00062 0.00031 0.00028 0.00059 2.00927 A6 2.01701 -0.00078 0.00273 -0.00116 0.00158 2.01859 A7 1.83255 0.00552 0.00316 0.00010 0.00326 1.83581 A8 1.78496 0.00085 0.00133 -0.00006 0.00126 1.78622 A9 1.93277 -0.00366 0.00118 -0.00129 -0.00011 1.93266 A10 1.87272 -0.00266 -0.00291 0.00457 0.00168 1.87441 A11 1.94652 0.00026 0.00238 -0.00513 -0.00273 1.94380 A12 2.07369 0.00047 -0.00443 0.00210 -0.00234 2.07136 A13 2.19211 -0.00212 -0.00030 -0.00560 -0.00591 2.18620 A14 2.10978 0.00008 -0.00317 -0.00044 -0.00360 2.10618 A15 2.26811 0.00379 0.00005 -0.00059 -0.00054 2.26757 A16 1.98538 -0.00017 -0.00008 0.00034 0.00026 1.98564 A17 1.92993 -0.00005 0.00119 0.00319 0.00438 1.93431 A18 1.87614 -0.00017 -0.00033 -0.00121 -0.00154 1.87460 A19 1.83987 0.00039 0.00015 -0.00161 -0.00146 1.83841 A20 1.89189 -0.00002 -0.00018 0.00048 0.00030 1.89219 A21 1.93033 -0.00139 -0.00129 -0.00246 -0.00375 1.92658 A22 1.90476 -0.00002 -0.00012 0.00062 0.00050 1.90527 A23 1.88501 -0.00021 0.00083 -0.00180 -0.00097 1.88404 A24 1.93954 -0.00000 0.00030 0.00142 0.00168 1.94121 A25 1.99792 0.00026 0.00897 -0.00035 0.00891 2.00682 A26 2.07986 0.00016 0.00017 -0.00054 -0.00036 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-1.24690 0.00015 -0.00420 0.00203 -0.00219 -1.24909 D140 2.77338 -0.00017 -0.00485 0.00005 -0.00482 2.76856 D141 0.74612 -0.00006 -0.00192 0.00034 -0.00158 0.74454 D142 0.78791 0.00013 -0.00235 0.00148 -0.00090 0.78701 D143 -1.47500 -0.00018 -0.00300 -0.00050 -0.00353 -1.47853 D144 2.78093 -0.00007 -0.00007 -0.00021 -0.00029 2.78064 D145 2.90119 0.00018 -0.00348 0.00073 -0.00277 2.89842 D146 0.63828 -0.00014 -0.00414 -0.00125 -0.00540 0.63288 D147 -1.38897 -0.00003 -0.00120 -0.00096 -0.00216 -1.39114 D148 0.25444 -0.00011 -0.00313 -0.00429 -0.00746 0.24698 D149 -2.97462 0.00010 -0.00194 -0.00176 -0.00374 -2.97836 D150 2.52527 0.00005 -0.00128 -0.00302 -0.00425 2.52102 D151 -0.70379 0.00025 -0.00009 -0.00049 -0.00053 -0.70432 D152 -1.70070 -0.00022 -0.00397 -0.00445 -0.00843 -1.70912 D153 1.35343 -0.00002 -0.00278 -0.00192 -0.00470 1.34872 D154 3.13960 0.00002 0.00046 0.00160 0.00206 -3.14153 D155 -0.01314 0.00006 0.00125 0.00199 0.00324 -0.00990 D156 -0.00390 -0.00002 0.00102 0.00049 0.00150 -0.00240 D157 3.12655 0.00002 0.00181 0.00088 0.00269 3.12924 D158 -0.02025 0.00001 0.00021 -0.00027 -0.00006 -0.02031 D159 3.13286 -0.00004 -0.00061 -0.00068 -0.00129 3.13157 D160 3.12877 0.00002 0.00028 -0.00004 0.00024 3.12901 D161 -0.00131 -0.00002 -0.00054 -0.00045 -0.00099 -0.00230 Item Value Threshold Converged? Maximum Force 0.005518 0.002500 NO RMS Force 0.000761 0.001667 YES Maximum Displacement 0.355837 0.010000 NO RMS Displacement 0.075044 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.500244 -0.665609 0.351764 2 15 0 2.347643 -2.335183 -1.156437 3 8 0 1.248938 -1.117737 -1.027473 4 8 0 -0.915031 -0.248526 -0.246802 5 8 0 3.563668 -1.908533 -0.195295 6 8 0 0.307753 -2.026452 1.159722 7 8 0 2.847191 -2.182373 -2.645343 8 8 0 4.337299 0.049750 -2.242316 9 8 0 -4.893949 3.099375 -1.883293 10 8 0 -2.857344 3.690498 -0.319639 11 8 0 3.906779 2.132656 0.790197 12 8 0 6.580139 1.362032 -1.471140 13 8 0 5.588042 -0.458314 2.917971 14 8 0 -3.706489 0.294421 -0.896193 15 8 0 5.470499 -0.859152 0.284597 16 8 0 1.223296 0.414096 1.072886 17 8 0 1.754690 -3.621704 -0.735860 18 8 0 6.549388 1.559289 2.719472 19 8 0 -5.132567 0.701345 1.731374 20 8 0 -8.493851 -2.394911 1.717570 21 7 0 -5.975711 0.057328 -0.317665 22 7 0 -6.813060 -0.844652 1.666608 23 6 0 -1.750662 0.720616 0.435951 24 6 0 4.077861 -0.617604 0.107757 25 6 0 -4.993625 0.861683 -1.057111 26 6 0 -2.741524 1.290409 -0.555514 27 6 0 3.850741 0.455103 -0.963999 28 6 0 -4.903514 2.358659 -0.678867 29 6 0 -3.528368 2.477838 0.024495 30 6 0 4.493090 1.753190 -0.440334 31 6 0 5.990169 1.529608 -0.172603 32 6 0 6.237037 0.283877 0.696607 33 6 0 6.117969 0.556664 2.210897 34 6 0 -5.910773 0.017797 1.080436 35 6 0 -7.763237 -1.688789 1.045350 36 6 0 -6.856891 -0.756013 -1.007728 37 6 0 -7.730160 -1.590465 -0.406570 38 1 0 0.589309 -2.831542 0.657830 39 1 0 3.488896 -1.421100 -2.728388 40 1 0 5.309889 0.167893 -2.236677 41 1 0 -4.189737 3.767180 -1.770323 42 1 0 -3.047335 4.350520 0.364733 43 1 0 2.968410 1.863744 0.817132 44 1 0 7.544739 1.319323 -1.379486 45 1 0 5.394659 -1.189511 2.297258 46 1 0 -6.777972 -0.880672 2.679896 47 1 0 -1.120762 1.521143 0.835749 48 1 0 -2.287070 0.218695 1.246246 49 1 0 3.619729 -0.296864 1.046871 50 1 0 -5.300994 0.807171 -2.105861 51 1 0 -2.210440 1.623540 -1.458090 52 1 0 2.781509 0.626249 -1.086243 53 1 0 -5.734355 2.666088 -0.032142 54 1 0 -3.648489 2.380350 1.104181 55 1 0 4.394836 2.535612 -1.206118 56 1 0 6.405155 2.399674 0.346259 57 1 0 7.277051 -0.032375 0.544927 58 1 0 -6.798809 -0.667765 -2.087329 59 1 0 -8.411419 -2.205738 -0.979007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1890370 0.0366333 0.0349632 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.6677680672 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22272975 A.U. after 12 cycles Convg = 0.5032D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001714305 RMS 0.000273635 Step number 50 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.89D-01 RLast= 1.68D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00218 0.00314 0.00437 0.00526 0.00627 Eigenvalues --- 0.00732 0.00966 0.00993 0.01113 0.01208 Eigenvalues --- 0.01236 0.01323 0.01424 0.01498 0.01663 Eigenvalues --- 0.02033 0.02189 0.02463 0.02592 0.02615 Eigenvalues --- 0.02654 0.02676 0.02748 0.02803 0.02842 Eigenvalues --- 0.03263 0.03335 0.03471 0.03510 0.03615 Eigenvalues --- 0.03799 0.04167 0.04406 0.04495 0.04740 Eigenvalues --- 0.04871 0.04990 0.05128 0.05307 0.05405 Eigenvalues --- 0.05534 0.05625 0.05687 0.05766 0.05814 Eigenvalues --- 0.05892 0.06026 0.06321 0.06389 0.06642 Eigenvalues --- 0.06751 0.06965 0.07087 0.07281 0.07675 Eigenvalues --- 0.07686 0.07919 0.08290 0.08630 0.10062 Eigenvalues --- 0.10649 0.11336 0.11640 0.12272 0.12755 Eigenvalues --- 0.13886 0.14234 0.14959 0.15345 0.15461 Eigenvalues --- 0.15770 0.15829 0.15957 0.16002 0.16024 Eigenvalues --- 0.16040 0.16123 0.16230 0.16343 0.16482 Eigenvalues --- 0.16666 0.16792 0.17023 0.17228 0.17523 Eigenvalues --- 0.18403 0.18834 0.19112 0.19780 0.20517 Eigenvalues --- 0.21030 0.21327 0.21463 0.22082 0.22419 Eigenvalues --- 0.22618 0.23455 0.24215 0.24449 0.24595 Eigenvalues --- 0.24879 0.25089 0.25135 0.25619 0.25932 Eigenvalues --- 0.26191 0.26506 0.26697 0.27401 0.27930 Eigenvalues --- 0.28048 0.28581 0.29674 0.30580 0.33648 Eigenvalues --- 0.33895 0.33962 0.34170 0.34282 0.34333 Eigenvalues --- 0.34425 0.34436 0.34453 0.34709 0.34984 Eigenvalues --- 0.36628 0.37391 0.37500 0.38101 0.38915 Eigenvalues --- 0.39308 0.41099 0.41231 0.41653 0.42116 Eigenvalues --- 0.42871 0.45354 0.48130 0.48499 0.49131 Eigenvalues --- 0.51074 0.51169 0.51191 0.51431 0.51732 Eigenvalues --- 0.51922 0.53543 0.54742 0.55112 0.57152 Eigenvalues --- 0.59835 0.60477 0.61032 0.61935 0.63967 Eigenvalues --- 0.67365 0.71023 0.73749 0.78479 0.81200 Eigenvalues --- 0.84919 0.91912 0.92923 0.94273 0.94782 Eigenvalues --- 0.96160 0.97885 1.00667 1.02588 1.04478 Eigenvalues --- 1.169051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.445 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.96329 0.20550 -0.11638 -0.05493 -0.05167 DIIS coeff's: 0.02369 0.03049 Cosine: 0.907 > 0.500 Length: 0.967 GDIIS step was calculated using 7 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.05063901 RMS(Int)= 0.00026652 Iteration 2 RMS(Cart)= 0.00070091 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08625 0.00060 -0.00159 -0.00029 -0.00189 3.08436 R2 3.00891 0.00064 -0.00045 0.00060 0.00015 3.00906 R3 3.01276 0.00045 0.00061 0.00108 0.00170 3.01446 R4 2.80838 -0.00058 0.00046 -0.00014 0.00032 2.80870 R5 3.10856 0.00005 0.00026 0.00011 0.00037 3.10894 R6 3.03802 0.00101 0.00060 0.00256 0.00316 3.04118 R7 2.98178 -0.00072 -0.00006 -0.00018 -0.00024 2.98154 R8 2.79246 -0.00010 -0.00030 -0.00018 -0.00048 2.79198 R9 2.74086 0.00019 0.00056 0.00124 0.00179 2.74265 R10 2.68762 -0.00042 0.00009 -0.00039 -0.00030 2.68733 R11 1.87010 -0.00000 -0.00051 0.00016 -0.00035 1.86975 R12 1.88804 -0.00054 0.00071 0.00058 0.00129 1.88934 R13 2.69585 0.00020 0.00034 0.00023 0.00057 2.69642 R14 1.85147 0.00028 0.00007 0.00030 0.00037 1.85183 R15 2.67207 0.00055 -0.00061 0.00047 -0.00014 2.67193 R16 1.84637 0.00005 -0.00002 -0.00002 -0.00003 1.84634 R17 2.69857 0.00013 -0.00038 -0.00005 -0.00043 2.69814 R18 1.83225 -0.00011 0.00007 -0.00021 -0.00014 1.83210 R19 2.67379 0.00088 -0.00056 0.00023 -0.00033 2.67345 R20 1.84534 -0.00012 -0.00004 0.00019 0.00016 1.84550 R21 2.71381 0.00022 0.00000 0.00049 0.00049 2.71430 R22 1.83282 0.00002 -0.00003 -0.00007 -0.00010 1.83271 R23 2.54304 -0.00038 0.00071 0.00134 0.00205 2.54508 R24 1.84897 -0.00040 -0.00002 -0.00010 -0.00012 1.84884 R25 2.67541 -0.00001 0.00016 -0.00062 -0.00046 2.67495 R26 2.69855 0.00021 -0.00009 0.00105 0.00096 2.69951 R27 2.69182 -0.00036 0.00095 -0.00050 0.00046 2.69228 R28 2.71480 -0.00037 -0.00027 -0.00019 -0.00045 2.71435 R29 2.27555 0.00025 -0.00006 0.00001 -0.00005 2.27550 R30 2.31178 0.00037 -0.00008 0.00036 0.00028 2.31206 R31 2.30228 0.00002 -0.00008 -0.00007 -0.00015 2.30213 R32 2.77620 0.00014 -0.00014 0.00099 0.00084 2.77704 R33 2.64593 -0.00030 0.00019 -0.00028 -0.00008 2.64585 R34 2.61452 -0.00007 -0.00006 0.00004 -0.00002 2.61449 R35 2.60586 -0.00026 -0.00008 -0.00020 -0.00027 2.60559 R36 2.67339 -0.00011 0.00017 0.00034 0.00051 2.67389 R37 1.91719 -0.00021 0.00003 -0.00001 0.00002 1.91722 R38 2.85935 0.00016 -0.00021 0.00044 0.00023 2.85958 R39 2.06790 -0.00004 -0.00005 -0.00016 -0.00020 2.06769 R40 2.06684 0.00009 -0.00017 0.00009 -0.00008 2.06676 R41 2.89748 -0.00024 -0.00025 -0.00063 -0.00088 2.89660 R42 2.06551 -0.00020 0.00010 -0.00067 -0.00057 2.06494 R43 2.92274 -0.00014 0.00035 -0.00044 -0.00009 2.92265 R44 2.06778 -0.00002 0.00006 -0.00020 -0.00014 2.06764 R45 2.90645 -0.00008 -0.00002 -0.00009 -0.00010 2.90634 R46 2.07670 -0.00008 -0.00001 -0.00026 -0.00027 2.07642 R47 2.91034 -0.00023 -0.00007 -0.00003 -0.00011 2.91023 R48 2.05927 -0.00012 0.00059 -0.00124 -0.00065 2.05862 R49 2.92752 -0.00001 0.00035 -0.00026 0.00009 2.92761 R50 2.07273 -0.00000 0.00010 0.00003 0.00013 2.07286 R51 2.06115 -0.00014 0.00008 -0.00025 -0.00017 2.06098 R52 2.90484 -0.00005 0.00062 0.00036 0.00096 2.90581 R53 2.07721 -0.00013 0.00016 -0.00007 0.00010 2.07730 R54 2.90816 0.00027 -0.00025 0.00108 0.00083 2.90899 R55 2.06875 -0.00009 0.00005 -0.00021 -0.00016 2.06859 R56 2.91635 -0.00011 -0.00071 -0.00032 -0.00103 2.91531 R57 2.07410 -0.00004 0.00012 -0.00012 0.00001 2.07411 R58 2.75073 -0.00036 0.00008 -0.00009 -0.00000 2.75072 R59 2.54959 -0.00001 0.00002 0.00006 0.00008 2.54967 R60 2.04989 -0.00019 0.00001 -0.00002 -0.00002 2.04988 R61 2.04436 -0.00016 0.00000 0.00001 0.00001 2.04438 A1 1.73404 -0.00038 0.00010 -0.00094 -0.00084 1.73320 A2 1.82041 -0.00025 0.00040 -0.00001 0.00040 1.82081 A3 1.96912 0.00024 -0.00015 0.00336 0.00321 1.97233 A4 1.88261 0.00060 0.00099 0.00203 0.00302 1.88563 A5 2.00927 0.00021 0.00077 0.00071 0.00148 2.01075 A6 2.01859 -0.00043 -0.00183 -0.00460 -0.00643 2.01216 A7 1.83581 -0.00065 -0.00049 0.00130 0.00081 1.83662 A8 1.78622 -0.00008 -0.00121 0.00113 -0.00008 1.78614 A9 1.93266 0.00028 0.00071 -0.00158 -0.00086 1.93180 A10 1.87441 0.00016 0.00047 0.00020 0.00068 1.87508 A11 1.94380 0.00044 -0.00004 -0.00062 -0.00065 1.94314 A12 2.07136 -0.00025 0.00036 -0.00010 0.00025 2.07161 A13 2.18620 -0.00089 -0.00435 -0.00198 -0.00633 2.17987 A14 2.10618 0.00022 0.00040 -0.00022 0.00018 2.10636 A15 2.26757 -0.00171 0.00057 -0.00082 -0.00025 2.26732 A16 1.98564 -0.00011 0.00040 -0.00105 -0.00065 1.98499 A17 1.93431 -0.00016 -0.00131 0.00175 0.00044 1.93475 A18 1.87460 0.00058 -0.00114 0.00180 0.00066 1.87526 A19 1.83841 0.00070 -0.00071 0.00243 0.00172 1.84013 A20 1.89219 -0.00007 0.00049 0.00046 0.00095 1.89314 A21 1.92658 -0.00016 0.00123 -0.00232 -0.00110 1.92549 A22 1.90527 0.00009 0.00000 0.00095 0.00095 1.90621 A23 1.88404 0.00012 -0.00000 -0.00041 -0.00041 1.88363 A24 1.94121 0.00003 0.00030 0.00101 0.00126 1.94247 A25 2.00682 -0.00031 -0.00005 -0.00447 -0.00443 2.00239 A26 2.07950 0.00021 -0.00004 0.00073 0.00068 2.08018 A27 2.09046 -0.00018 0.00009 -0.00042 -0.00033 2.09012 A28 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2.76856 -0.00004 0.00161 -0.00479 -0.00319 2.76537 D141 0.74454 -0.00003 0.00180 -0.00420 -0.00241 0.74213 D142 0.78701 0.00001 0.00087 -0.00384 -0.00298 0.78403 D143 -1.47853 0.00003 0.00138 -0.00541 -0.00404 -1.48257 D144 2.78064 0.00005 0.00156 -0.00482 -0.00326 2.77738 D145 2.89842 -0.00006 0.00153 -0.00373 -0.00220 2.89622 D146 0.63288 -0.00004 0.00204 -0.00530 -0.00326 0.62963 D147 -1.39114 -0.00003 0.00223 -0.00471 -0.00248 -1.39361 D148 0.24698 -0.00007 -0.00009 0.00284 0.00274 0.24972 D149 -2.97836 0.00001 -0.00150 0.00505 0.00354 -2.97482 D150 2.52102 0.00004 -0.00118 0.00406 0.00289 2.52391 D151 -0.70432 0.00012 -0.00259 0.00627 0.00369 -0.70064 D152 -1.70912 -0.00005 -0.00086 0.00248 0.00162 -1.70750 D153 1.34872 0.00003 -0.00227 0.00469 0.00242 1.35115 D154 -3.14153 -0.00001 0.00074 -0.00084 -0.00010 3.14156 D155 -0.00990 0.00001 0.00083 0.00016 0.00100 -0.00890 D156 -0.00240 -0.00002 0.00047 -0.00034 0.00012 -0.00227 D157 3.12924 0.00000 0.00056 0.00066 0.00122 3.13046 D158 -0.02031 0.00001 -0.00029 0.00036 0.00008 -0.02023 D159 3.13157 -0.00001 -0.00038 -0.00067 -0.00105 3.13052 D160 3.12901 0.00001 0.00000 0.00050 0.00051 3.12951 D161 -0.00230 -0.00001 -0.00009 -0.00053 -0.00063 -0.00292 Item Value Threshold Converged? Maximum Force 0.001714 0.002500 YES RMS Force 0.000274 0.001667 YES Maximum Displacement 0.175177 0.010000 NO RMS Displacement 0.050783 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.500848 -0.642029 0.294306 2 15 0 2.342726 -2.273095 -1.251722 3 8 0 1.250291 -1.052844 -1.096220 4 8 0 -0.918598 -0.222195 -0.292559 5 8 0 3.546287 -1.892833 -0.253340 6 8 0 0.325008 -2.024144 1.071124 7 8 0 2.868521 -2.069137 -2.725248 8 8 0 4.345009 0.154394 -2.219833 9 8 0 -4.944607 3.106859 -1.851362 10 8 0 -2.892926 3.702258 -0.306570 11 8 0 3.903677 2.091699 0.906487 12 8 0 6.583257 1.430653 -1.384486 13 8 0 5.591513 -0.617456 2.903900 14 8 0 -3.720242 0.306981 -0.913238 15 8 0 5.466997 -0.877656 0.250575 16 8 0 1.214887 0.422644 1.046439 17 8 0 1.732723 -3.568985 -0.889193 18 8 0 6.551997 1.408592 2.807704 19 8 0 -5.100297 0.674254 1.747577 20 8 0 -8.430570 -2.455039 1.767556 21 7 0 -5.975533 0.041192 -0.291629 22 7 0 -6.765455 -0.888432 1.699362 23 6 0 -1.758875 0.729363 0.410924 24 6 0 4.074513 -0.619418 0.095481 25 6 0 -5.015798 0.862392 -1.042701 26 6 0 -2.759755 1.305975 -0.566625 27 6 0 3.851857 0.501045 -0.926529 28 6 0 -4.932642 2.356748 -0.652877 29 6 0 -3.549589 2.481030 0.034013 30 6 0 4.494875 1.770658 -0.338054 31 6 0 5.991573 1.530811 -0.079506 32 6 0 6.236444 0.239753 0.722287 33 6 0 6.120413 0.433468 2.248389 34 6 0 -5.883562 -0.011207 1.104486 35 6 0 -7.719977 -1.735523 1.088256 36 6 0 -6.862701 -0.773410 -0.972447 37 6 0 -7.716274 -1.622123 -0.362934 38 1 0 0.577770 -2.816837 0.535663 39 1 0 3.502324 -1.297405 -2.773349 40 1 0 5.316814 0.279812 -2.207000 41 1 0 -4.245075 3.780380 -1.743514 42 1 0 -3.078475 4.354380 0.386432 43 1 0 2.965530 1.820556 0.916336 44 1 0 7.548046 1.388510 -1.295180 45 1 0 5.399197 -1.316377 2.246842 46 1 0 -6.710493 -0.933805 2.711402 47 1 0 -1.132338 1.527307 0.820750 48 1 0 -2.287525 0.209747 1.215083 49 1 0 3.627991 -0.334526 1.051248 50 1 0 -5.343419 0.814567 -2.085551 51 1 0 -2.237344 1.653542 -1.468642 52 1 0 2.784025 0.681716 -1.044139 53 1 0 -5.757018 2.652056 0.007736 54 1 0 -3.655440 2.371762 1.113973 55 1 0 4.400762 2.589194 -1.065734 56 1 0 6.406698 2.371725 0.485110 57 1 0 7.275668 -0.069754 0.552351 58 1 0 -6.827138 -0.673496 -2.051999 59 1 0 -8.403672 -2.237213 -0.928198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1887763 0.0366301 0.0350590 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5031.8155686734 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22288389 A.U. after 12 cycles Convg = 0.4632D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002176848 RMS 0.000279975 Step number 51 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 1.36D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00224 0.00335 0.00428 0.00580 0.00628 Eigenvalues --- 0.00693 0.00830 0.00993 0.01042 0.01202 Eigenvalues --- 0.01239 0.01282 0.01400 0.01514 0.01541 Eigenvalues --- 0.02016 0.02079 0.02461 0.02590 0.02614 Eigenvalues --- 0.02654 0.02675 0.02747 0.02800 0.02842 Eigenvalues --- 0.03259 0.03331 0.03460 0.03531 0.03599 Eigenvalues --- 0.03810 0.04110 0.04406 0.04483 0.04720 Eigenvalues --- 0.04870 0.04967 0.05131 0.05314 0.05401 Eigenvalues --- 0.05554 0.05624 0.05713 0.05787 0.05831 Eigenvalues --- 0.05894 0.06032 0.06318 0.06401 0.06667 Eigenvalues --- 0.06744 0.06963 0.07098 0.07297 0.07675 Eigenvalues --- 0.07699 0.07919 0.08295 0.08639 0.09772 Eigenvalues --- 0.10656 0.11281 0.11645 0.12230 0.12742 Eigenvalues --- 0.13990 0.14293 0.14850 0.15340 0.15518 Eigenvalues --- 0.15746 0.15826 0.15939 0.16002 0.16021 Eigenvalues --- 0.16068 0.16150 0.16216 0.16373 0.16476 Eigenvalues --- 0.16654 0.16765 0.17024 0.17093 0.17453 Eigenvalues --- 0.18307 0.18894 0.19051 0.19757 0.20495 Eigenvalues --- 0.20943 0.21305 0.21585 0.22161 0.22411 Eigenvalues --- 0.22431 0.23463 0.24142 0.24408 0.24599 Eigenvalues --- 0.24880 0.25077 0.25361 0.25551 0.25979 Eigenvalues --- 0.26153 0.26518 0.26701 0.27640 0.27936 Eigenvalues --- 0.28037 0.28638 0.29681 0.30891 0.33647 Eigenvalues --- 0.33887 0.33959 0.34148 0.34283 0.34335 Eigenvalues --- 0.34423 0.34435 0.34454 0.34700 0.35009 Eigenvalues --- 0.36565 0.37407 0.37493 0.38111 0.38818 Eigenvalues --- 0.39251 0.41062 0.41216 0.41676 0.42039 Eigenvalues --- 0.42803 0.45012 0.48050 0.48497 0.49034 Eigenvalues --- 0.51056 0.51169 0.51329 0.51460 0.51695 Eigenvalues --- 0.51927 0.53602 0.54677 0.55281 0.57142 Eigenvalues --- 0.59874 0.61032 0.61748 0.61943 0.63898 Eigenvalues --- 0.67688 0.70911 0.73813 0.78492 0.80869 Eigenvalues --- 0.84070 0.92080 0.93434 0.94267 0.94820 Eigenvalues --- 0.96246 0.97778 1.00728 1.02800 1.07746 Eigenvalues --- 1.219671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.111 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.92714 -0.93053 0.01952 -0.28591 0.33670 DIIS coeff's: -0.34530 -0.00569 0.90088 -0.61682 Cosine: 0.914 > 0.500 Length: 1.286 GDIIS step was calculated using 9 of the last 51 vectors. Iteration 1 RMS(Cart)= 0.04183801 RMS(Int)= 0.00022135 Iteration 2 RMS(Cart)= 0.00062319 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08436 0.00159 -0.00015 0.00249 0.00234 3.08670 R2 3.00906 0.00045 0.00059 0.00071 0.00130 3.01036 R3 3.01446 -0.00000 0.00109 -0.00011 0.00098 3.01543 R4 2.80870 -0.00081 -0.00022 -0.00103 -0.00125 2.80744 R5 3.10894 0.00072 -0.00007 -0.00136 -0.00143 3.10750 R6 3.04118 -0.00002 0.00306 0.00123 0.00429 3.04547 R7 2.98154 -0.00064 -0.00053 -0.00004 -0.00056 2.98097 R8 2.79198 -0.00001 -0.00015 0.00006 -0.00009 2.79189 R9 2.74265 -0.00008 0.00137 -0.00014 0.00122 2.74388 R10 2.68733 -0.00044 0.00041 -0.00002 0.00038 2.68771 R11 1.86975 0.00002 0.00022 0.00012 0.00034 1.87009 R12 1.88934 -0.00092 0.00008 -0.00053 -0.00045 1.88889 R13 2.69642 -0.00011 0.00034 -0.00102 -0.00067 2.69575 R14 1.85183 0.00011 0.00069 -0.00040 0.00029 1.85212 R15 2.67193 0.00041 0.00001 0.00018 0.00019 2.67212 R16 1.84634 0.00000 -0.00004 -0.00015 -0.00019 1.84615 R17 2.69814 0.00016 -0.00052 0.00070 0.00017 2.69832 R18 1.83210 -0.00007 -0.00010 0.00000 -0.00010 1.83201 R19 2.67345 0.00069 0.00017 0.00019 0.00037 2.67382 R20 1.84550 0.00016 -0.00058 0.00044 -0.00014 1.84535 R21 2.71430 0.00006 0.00070 -0.00023 0.00047 2.71477 R22 1.83271 0.00005 -0.00003 -0.00002 -0.00005 1.83266 R23 2.54508 -0.00106 0.00114 -0.00054 0.00060 2.54569 R24 1.84884 -0.00032 -0.00055 -0.00022 -0.00076 1.84808 R25 2.67495 0.00003 -0.00041 0.00009 -0.00032 2.67464 R26 2.69951 0.00019 0.00102 -0.00023 0.00079 2.70030 R27 2.69228 -0.00035 0.00007 0.00017 0.00029 2.69257 R28 2.71435 -0.00018 -0.00134 0.00058 -0.00074 2.71361 R29 2.27550 0.00018 0.00020 -0.00006 0.00015 2.27565 R30 2.31206 0.00028 0.00043 0.00025 0.00069 2.31275 R31 2.30213 0.00007 -0.00005 0.00008 0.00003 2.30216 R32 2.77704 0.00020 0.00030 0.00012 0.00043 2.77747 R33 2.64585 -0.00034 -0.00060 -0.00049 -0.00109 2.64476 R34 2.61449 -0.00004 -0.00016 0.00003 -0.00013 2.61437 R35 2.60559 -0.00022 -0.00050 -0.00021 -0.00071 2.60488 R36 2.67389 -0.00024 0.00025 -0.00016 0.00009 2.67398 R37 1.91722 -0.00021 -0.00025 -0.00017 -0.00042 1.91680 R38 2.85958 0.00016 0.00065 -0.00052 0.00013 2.85971 R39 2.06769 -0.00002 -0.00015 -0.00002 -0.00017 2.06752 R40 2.06676 0.00006 -0.00003 0.00018 0.00014 2.06691 R41 2.89660 0.00001 -0.00086 0.00042 -0.00045 2.89615 R42 2.06494 -0.00009 -0.00062 0.00041 -0.00021 2.06473 R43 2.92265 -0.00020 -0.00083 -0.00055 -0.00138 2.92127 R44 2.06764 -0.00002 0.00002 -0.00011 -0.00009 2.06755 R45 2.90634 -0.00000 -0.00007 0.00000 -0.00008 2.90627 R46 2.07642 -0.00007 -0.00036 -0.00001 -0.00037 2.07605 R47 2.91023 0.00018 -0.00005 0.00097 0.00091 2.91114 R48 2.05862 -0.00025 -0.00023 -0.00090 -0.00114 2.05749 R49 2.92761 -0.00011 -0.00041 -0.00025 -0.00066 2.92695 R50 2.07286 0.00000 0.00021 -0.00003 0.00017 2.07303 R51 2.06098 -0.00015 0.00016 -0.00038 -0.00021 2.06076 R52 2.90581 -0.00008 0.00057 -0.00087 -0.00034 2.90547 R53 2.07730 -0.00013 0.00003 -0.00020 -0.00017 2.07713 R54 2.90899 0.00037 0.00076 0.00109 0.00185 2.91084 R55 2.06859 -0.00008 -0.00028 -0.00010 -0.00039 2.06820 R56 2.91531 0.00007 -0.00125 0.00063 -0.00062 2.91470 R57 2.07411 -0.00003 0.00005 0.00007 0.00012 2.07423 R58 2.75072 -0.00041 -0.00047 -0.00037 -0.00084 2.74989 R59 2.54967 -0.00006 0.00007 0.00003 0.00010 2.54977 R60 2.04988 -0.00019 -0.00033 -0.00017 -0.00050 2.04938 R61 2.04438 -0.00016 -0.00026 -0.00014 -0.00040 2.04397 A1 1.73320 -0.00037 -0.00196 -0.00071 -0.00266 1.73054 A2 1.82081 0.00007 -0.00008 -0.00046 -0.00053 1.82028 A3 1.97233 0.00006 0.00293 -0.00013 0.00281 1.97513 A4 1.88563 0.00045 0.00307 0.00267 0.00575 1.89138 A5 2.01075 0.00007 0.00095 0.00065 0.00161 2.01236 A6 2.01216 -0.00028 -0.00454 -0.00189 -0.00643 2.00573 A7 1.83662 -0.00110 0.00186 -0.00238 -0.00050 1.83612 A8 1.78614 0.00027 -0.00044 0.00189 0.00144 1.78758 A9 1.93180 0.00035 -0.00046 -0.00010 -0.00052 1.93128 A10 1.87508 0.00002 -0.00028 0.00031 0.00004 1.87512 A11 1.94314 0.00059 -0.00004 0.00078 0.00077 1.94392 A12 2.07161 -0.00029 -0.00044 -0.00071 -0.00115 2.07046 A13 2.17987 0.00039 -0.00491 0.00076 -0.00416 2.17572 A14 2.10636 0.00019 -0.00005 -0.00095 -0.00100 2.10536 A15 2.26732 -0.00218 -0.00215 -0.00091 -0.00305 2.26426 A16 1.98499 0.00002 -0.00070 0.00029 -0.00041 1.98458 A17 1.93475 -0.00015 -0.00012 0.00045 0.00033 1.93509 A18 1.87526 0.00052 0.00182 -0.00203 -0.00021 1.87505 A19 1.84013 0.00035 0.00178 -0.00161 0.00017 1.84030 A20 1.89314 -0.00024 0.00057 -0.00127 -0.00070 1.89244 A21 1.92549 -0.00021 -0.00173 -0.00078 -0.00252 1.92297 A22 1.90621 -0.00004 0.00095 -0.00158 -0.00063 1.90558 A23 1.88363 0.00020 -0.00008 0.00128 0.00121 1.88484 A24 1.94247 0.00007 0.00067 -0.00025 0.00043 1.94290 A25 2.00239 -0.00022 -0.00226 0.00165 -0.00047 2.00192 A26 2.08018 0.00044 0.00071 -0.00054 0.00018 2.08036 A27 2.09012 -0.00035 -0.00063 0.00045 -0.00017 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-0.00468 -0.00810 -1.25932 D140 2.76537 0.00002 -0.00355 -0.00329 -0.00684 2.75853 D141 0.74213 -0.00007 -0.00250 -0.00352 -0.00602 0.73611 D142 0.78403 -0.00004 -0.00374 -0.00434 -0.00808 0.77595 D143 -1.48257 0.00009 -0.00386 -0.00295 -0.00681 -1.48938 D144 2.77738 0.00001 -0.00281 -0.00318 -0.00599 2.77139 D145 2.89622 -0.00006 -0.00363 -0.00301 -0.00664 2.88959 D146 0.62963 0.00007 -0.00375 -0.00161 -0.00537 0.62425 D147 -1.39361 -0.00001 -0.00270 -0.00184 -0.00455 -1.39817 D148 0.24972 -0.00009 0.00040 0.00579 0.00618 0.25590 D149 -2.97482 -0.00003 0.00155 0.00373 0.00527 -2.96955 D150 2.52391 0.00000 0.00100 0.00590 0.00691 2.53082 D151 -0.70064 0.00007 0.00215 0.00384 0.00600 -0.69463 D152 -1.70750 -0.00003 -0.00057 0.00551 0.00493 -1.70256 D153 1.35115 0.00003 0.00058 0.00345 0.00402 1.35517 D154 3.14156 -0.00001 0.00041 -0.00248 -0.00207 3.13949 D155 -0.00890 -0.00000 0.00165 -0.00163 0.00002 -0.00888 D156 -0.00227 -0.00003 -0.00045 -0.00178 -0.00223 -0.00450 D157 3.13046 -0.00002 0.00080 -0.00093 -0.00014 3.13032 D158 -0.02023 0.00002 0.00001 0.00151 0.00151 -0.01871 D159 3.13052 0.00001 -0.00128 0.00063 -0.00065 3.12987 D160 3.12951 0.00001 0.00043 0.00109 0.00152 3.13103 D161 -0.00292 0.00000 -0.00085 0.00021 -0.00065 -0.00357 Item Value Threshold Converged? Maximum Force 0.002177 0.002500 YES RMS Force 0.000280 0.001667 YES Maximum Displacement 0.159132 0.010000 NO RMS Displacement 0.041893 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.499304 -0.590273 0.269144 2 15 0 2.311703 -2.212507 -1.315400 3 8 0 1.242260 -0.976694 -1.133258 4 8 0 -0.924431 -0.166995 -0.306621 5 8 0 3.515409 -1.883487 -0.295560 6 8 0 0.340373 -1.984895 1.028108 7 8 0 2.854253 -1.978892 -2.778087 8 8 0 4.339553 0.215506 -2.208329 9 8 0 -5.009438 3.130481 -1.788462 10 8 0 -2.955587 3.739719 -0.251978 11 8 0 3.932045 2.050166 0.982923 12 8 0 6.593424 1.447928 -1.345335 13 8 0 5.622486 -0.747909 2.875531 14 8 0 -3.720653 0.341056 -0.915036 15 8 0 5.459227 -0.911054 0.217395 16 8 0 1.212092 0.462781 1.037340 17 8 0 1.673060 -3.505750 -0.995426 18 8 0 6.593998 1.274460 2.838383 19 8 0 -5.082371 0.627261 1.765079 20 8 0 -8.361352 -2.555374 1.753882 21 7 0 -5.966102 0.019441 -0.277712 22 7 0 -6.722215 -0.961190 1.701393 23 6 0 -1.763398 0.774370 0.413287 24 6 0 4.068998 -0.629272 0.083051 25 6 0 -5.028131 0.872543 -1.021123 26 6 0 -2.777362 1.350754 -0.550930 27 6 0 3.855490 0.524755 -0.902559 28 6 0 -4.971062 2.359843 -0.603512 29 6 0 -3.585380 2.500402 0.074087 30 6 0 4.514151 1.768199 -0.275513 31 6 0 6.009412 1.504011 -0.034004 32 6 0 6.247188 0.180439 0.717197 33 6 0 6.149912 0.322244 2.249973 34 6 0 -5.860125 -0.059105 1.115603 35 6 0 -7.668031 -1.812232 1.082185 36 6 0 -6.844816 -0.797367 -0.966665 37 6 0 -7.677975 -1.672515 -0.366235 38 1 0 0.549020 -2.770854 0.464141 39 1 0 3.490969 -1.208770 -2.802986 40 1 0 5.312447 0.333538 -2.196391 41 1 0 -4.327974 3.820741 -1.672020 42 1 0 -3.143122 4.374485 0.456364 43 1 0 2.984422 1.814470 0.976129 44 1 0 7.558267 1.395656 -1.262479 45 1 0 5.414678 -1.421830 2.197992 46 1 0 -6.659476 -1.022756 2.711904 47 1 0 -1.137796 1.573735 0.821527 48 1 0 -2.280423 0.246861 1.219963 49 1 0 3.637509 -0.364986 1.051431 50 1 0 -5.364218 0.838331 -2.061764 51 1 0 -2.264569 1.724039 -1.447939 52 1 0 2.790130 0.721564 -1.010742 53 1 0 -5.795319 2.626799 0.069354 54 1 0 -3.680248 2.371830 1.152827 55 1 0 4.423926 2.611848 -0.974289 56 1 0 6.436459 2.318531 0.559290 57 1 0 7.281008 -0.133645 0.523896 58 1 0 -6.820892 -0.676489 -2.044128 59 1 0 -8.359707 -2.288021 -0.937465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1889381 0.0366429 0.0351022 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5033.2808962097 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22303003 A.U. after 12 cycles Convg = 0.5896D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001551224 RMS 0.000223396 Step number 52 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.90D+00 RLast= 1.54D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00219 0.00301 0.00444 0.00550 0.00602 Eigenvalues --- 0.00632 0.00750 0.00994 0.01021 0.01193 Eigenvalues --- 0.01245 0.01256 0.01396 0.01489 0.01572 Eigenvalues --- 0.02002 0.02055 0.02453 0.02601 0.02618 Eigenvalues --- 0.02651 0.02676 0.02749 0.02798 0.02839 Eigenvalues --- 0.03268 0.03332 0.03458 0.03531 0.03598 Eigenvalues --- 0.03829 0.04059 0.04411 0.04523 0.04733 Eigenvalues --- 0.04877 0.04946 0.05125 0.05336 0.05405 Eigenvalues --- 0.05564 0.05633 0.05704 0.05773 0.05814 Eigenvalues --- 0.05896 0.06013 0.06321 0.06384 0.06652 Eigenvalues --- 0.06744 0.06971 0.07099 0.07260 0.07681 Eigenvalues --- 0.07711 0.07917 0.08334 0.08635 0.09700 Eigenvalues --- 0.10663 0.11302 0.11632 0.12271 0.12777 Eigenvalues --- 0.14008 0.14324 0.14883 0.15371 0.15542 Eigenvalues --- 0.15746 0.15836 0.15936 0.16002 0.16022 Eigenvalues --- 0.16068 0.16130 0.16226 0.16404 0.16475 Eigenvalues --- 0.16671 0.16803 0.16892 0.17206 0.17446 Eigenvalues --- 0.18288 0.18902 0.19071 0.19831 0.20547 Eigenvalues --- 0.21163 0.21363 0.21855 0.22173 0.22415 Eigenvalues --- 0.22984 0.23490 0.23807 0.24406 0.24610 Eigenvalues --- 0.24882 0.25076 0.25446 0.25554 0.26039 Eigenvalues --- 0.26110 0.26486 0.26772 0.27400 0.27912 Eigenvalues --- 0.28052 0.28340 0.29670 0.30833 0.33647 Eigenvalues --- 0.33879 0.33962 0.34155 0.34288 0.34336 Eigenvalues --- 0.34422 0.34435 0.34457 0.34658 0.34880 Eigenvalues --- 0.36564 0.37462 0.37620 0.38129 0.38865 Eigenvalues --- 0.39193 0.41046 0.41215 0.41637 0.42323 Eigenvalues --- 0.42720 0.45213 0.48330 0.48498 0.49222 Eigenvalues --- 0.51115 0.51165 0.51400 0.51513 0.51672 Eigenvalues --- 0.51964 0.53312 0.54750 0.55252 0.57216 Eigenvalues --- 0.59922 0.61033 0.61874 0.63526 0.64443 Eigenvalues --- 0.67661 0.71749 0.74157 0.78502 0.80756 Eigenvalues --- 0.84336 0.92126 0.93502 0.94325 0.94860 Eigenvalues --- 0.96409 0.97577 1.00627 1.02501 1.12766 Eigenvalues --- 1.194311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.460 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.22613 0.16970 -0.38441 -0.09263 -0.07137 DIIS coeff's: 0.26311 -0.22117 -0.00575 0.45274 -0.33635 Cosine: 0.688 > 0.500 Length: 1.431 GDIIS step was calculated using 10 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.02918755 RMS(Int)= 0.00011836 Iteration 2 RMS(Cart)= 0.00039520 RMS(Int)= 0.00002197 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002197 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08670 0.00145 0.00058 0.00097 0.00155 3.08825 R2 3.01036 0.00002 0.00067 -0.00014 0.00053 3.01089 R3 3.01543 -0.00033 0.00020 -0.00016 0.00004 3.01547 R4 2.80744 -0.00044 -0.00040 -0.00050 -0.00090 2.80654 R5 3.10750 0.00151 -0.00046 0.00049 0.00002 3.10752 R6 3.04547 -0.00065 0.00151 -0.00013 0.00139 3.04686 R7 2.98097 -0.00060 -0.00038 -0.00056 -0.00094 2.98003 R8 2.79189 -0.00005 -0.00003 -0.00020 -0.00022 2.79167 R9 2.74388 -0.00039 0.00038 -0.00061 -0.00022 2.74366 R10 2.68771 -0.00013 -0.00032 -0.00010 -0.00042 2.68729 R11 1.87009 -0.00018 0.00025 -0.00055 -0.00030 1.86979 R12 1.88889 -0.00060 -0.00051 -0.00047 -0.00097 1.88792 R13 2.69575 0.00032 -0.00007 0.00046 0.00039 2.69614 R14 1.85212 -0.00002 0.00020 -0.00039 -0.00019 1.85193 R15 2.67212 0.00044 0.00056 0.00045 0.00101 2.67313 R16 1.84615 0.00006 -0.00006 0.00000 -0.00006 1.84609 R17 2.69832 0.00017 0.00015 0.00030 0.00045 2.69877 R18 1.83201 -0.00003 -0.00013 0.00008 -0.00005 1.83196 R19 2.67382 0.00037 0.00052 0.00024 0.00076 2.67458 R20 1.84535 0.00034 0.00021 0.00051 0.00072 1.84607 R21 2.71477 0.00006 0.00044 -0.00019 0.00025 2.71502 R22 1.83266 0.00008 0.00000 0.00008 0.00008 1.83274 R23 2.54569 -0.00139 0.00026 -0.00115 -0.00089 2.54480 R24 1.84808 0.00004 -0.00022 -0.00003 -0.00026 1.84782 R25 2.67464 -0.00001 -0.00028 -0.00003 -0.00031 2.67432 R26 2.70030 -0.00000 0.00058 -0.00031 0.00027 2.70057 R27 2.69257 -0.00043 -0.00056 -0.00031 -0.00089 2.69168 R28 2.71361 0.00001 -0.00007 0.00013 0.00006 2.71367 R29 2.27565 0.00011 0.00006 0.00003 0.00008 2.27573 R30 2.31275 0.00003 0.00037 -0.00002 0.00035 2.31310 R31 2.30216 0.00009 0.00004 0.00008 0.00012 2.30227 R32 2.77747 0.00012 0.00028 0.00027 0.00055 2.77802 R33 2.64476 -0.00005 -0.00062 -0.00001 -0.00063 2.64413 R34 2.61437 0.00000 0.00002 -0.00003 -0.00001 2.61436 R35 2.60488 0.00003 -0.00020 -0.00003 -0.00023 2.60465 R36 2.67398 -0.00019 -0.00005 -0.00023 -0.00028 2.67370 R37 1.91680 -0.00003 -0.00017 -0.00002 -0.00019 1.91661 R38 2.85971 0.00006 0.00050 -0.00049 0.00002 2.85973 R39 2.06752 0.00003 -0.00007 0.00011 0.00005 2.06757 R40 2.06691 0.00003 0.00013 -0.00001 0.00012 2.06703 R41 2.89615 0.00034 -0.00020 -0.00013 -0.00036 2.89579 R42 2.06473 -0.00002 -0.00048 0.00045 -0.00002 2.06470 R43 2.92127 -0.00001 -0.00107 0.00070 -0.00037 2.92090 R44 2.06755 -0.00002 -0.00006 -0.00006 -0.00012 2.06744 R45 2.90627 0.00011 0.00007 0.00021 0.00028 2.90655 R46 2.07605 0.00001 -0.00022 0.00008 -0.00014 2.07591 R47 2.91114 0.00007 0.00016 0.00017 0.00033 2.91147 R48 2.05749 -0.00018 -0.00120 0.00022 -0.00097 2.05651 R49 2.92695 -0.00001 -0.00057 0.00026 -0.00032 2.92663 R50 2.07303 -0.00002 0.00001 0.00011 0.00011 2.07314 R51 2.06076 -0.00007 -0.00002 -0.00027 -0.00029 2.06048 R52 2.90547 -0.00014 0.00003 -0.00069 -0.00065 2.90482 R53 2.07713 -0.00008 -0.00014 -0.00006 -0.00020 2.07693 R54 2.91084 0.00007 0.00091 0.00011 0.00105 2.91189 R55 2.06820 0.00001 -0.00020 0.00016 -0.00004 2.06816 R56 2.91470 0.00024 -0.00009 0.00060 0.00051 2.91520 R57 2.07423 -0.00009 -0.00009 -0.00011 -0.00021 2.07402 R58 2.74989 -0.00013 -0.00034 -0.00016 -0.00049 2.74939 R59 2.54977 -0.00005 0.00000 -0.00001 -0.00001 2.54976 R60 2.04938 -0.00001 -0.00020 -0.00000 -0.00020 2.04918 R61 2.04397 -0.00001 -0.00015 0.00000 -0.00015 2.04382 A1 1.73054 -0.00020 -0.00090 -0.00029 -0.00118 1.72935 A2 1.82028 0.00045 -0.00078 0.00024 -0.00054 1.81974 A3 1.97513 -0.00011 0.00193 -0.00089 0.00104 1.97618 A4 1.89138 -0.00012 0.00247 0.00078 0.00325 1.89462 A5 2.01236 0.00001 -0.00002 0.00077 0.00076 2.01311 A6 2.00573 -0.00001 -0.00248 -0.00059 -0.00307 2.00266 A7 1.83612 -0.00068 0.00028 -0.00183 -0.00154 1.83458 A8 1.78758 0.00028 0.00069 0.00049 0.00118 1.78875 A9 1.93128 0.00027 -0.00099 0.00075 -0.00023 1.93105 A10 1.87512 0.00021 0.00016 0.00004 0.00020 1.87532 A11 1.94392 0.00017 -0.00033 0.00100 0.00067 1.94458 A12 2.07046 -0.00031 0.00027 -0.00069 -0.00043 2.07003 A13 2.17572 0.00155 0.00171 0.00043 0.00214 2.17786 A14 2.10536 0.00009 0.00012 -0.00020 -0.00008 2.10528 A15 2.26426 0.00025 -0.00166 0.00216 0.00050 2.26476 A16 1.98458 0.00007 -0.00076 0.00034 -0.00042 1.98416 A17 1.93509 -0.00014 0.00079 -0.00128 -0.00049 1.93460 A18 1.87505 0.00079 0.00177 0.00145 0.00322 1.87826 A19 1.84030 0.00034 0.00123 0.00068 0.00191 1.84222 A20 1.89244 -0.00012 -0.00030 -0.00042 -0.00072 1.89171 A21 1.92297 -0.00017 -0.00170 0.00026 -0.00144 1.92153 A22 1.90558 -0.00001 0.00025 -0.00075 -0.00050 1.90508 A23 1.88484 -0.00007 0.00025 -0.00030 -0.00006 1.88478 A24 1.94290 0.00009 0.00005 0.00023 0.00030 1.94320 A25 2.00192 -0.00016 -0.00335 -0.00039 -0.00388 1.99804 A26 2.08036 0.00027 0.00034 0.00023 0.00057 2.08094 A27 2.08995 -0.00023 -0.00039 -0.00006 -0.00045 2.08950 A28 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-1.25932 -0.00000 -0.00311 0.00154 -0.00156 -1.26088 D140 2.75853 0.00006 -0.00297 0.00186 -0.00110 2.75743 D141 0.73611 -0.00005 -0.00326 0.00120 -0.00206 0.73405 D142 0.77595 0.00005 -0.00352 0.00083 -0.00268 0.77327 D143 -1.48938 0.00011 -0.00338 0.00115 -0.00222 -1.49160 D144 2.77139 -0.00000 -0.00367 0.00049 -0.00318 2.76821 D145 2.88959 -0.00001 -0.00320 0.00112 -0.00208 2.88751 D146 0.62425 0.00006 -0.00305 0.00144 -0.00162 0.62264 D147 -1.39817 -0.00006 -0.00335 0.00078 -0.00258 -1.40075 D148 0.25590 -0.00028 0.00377 -0.00539 -0.00159 0.25431 D149 -2.96955 -0.00013 0.00445 -0.00267 0.00180 -2.96774 D150 2.53082 -0.00010 0.00440 -0.00512 -0.00076 2.53006 D151 -0.69463 0.00005 0.00507 -0.00240 0.00263 -0.69200 D152 -1.70256 -0.00008 0.00388 -0.00441 -0.00053 -1.70309 D153 1.35517 0.00007 0.00456 -0.00169 0.00286 1.35803 D154 3.13949 0.00001 -0.00125 0.00026 -0.00099 3.13850 D155 -0.00888 -0.00002 -0.00049 -0.00096 -0.00145 -0.01033 D156 -0.00450 0.00002 -0.00155 0.00106 -0.00049 -0.00499 D157 3.13032 -0.00002 -0.00079 -0.00016 -0.00095 3.12937 D158 -0.01871 -0.00001 0.00057 -0.00019 0.00039 -0.01833 D159 3.12987 0.00003 -0.00021 0.00108 0.00087 3.13074 D160 3.13103 -0.00003 0.00055 -0.00119 -0.00064 3.13039 D161 -0.00357 0.00001 -0.00024 0.00007 -0.00016 -0.00373 Item Value Threshold Converged? Maximum Force 0.001551 0.002500 YES RMS Force 0.000223 0.001667 YES Maximum Displacement 0.108178 0.010000 NO RMS Displacement 0.029229 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.499737 -0.550302 0.264438 2 15 0 2.288445 -2.174761 -1.348821 3 8 0 1.235058 -0.928547 -1.145156 4 8 0 -0.927880 -0.126807 -0.302264 5 8 0 3.496151 -1.876268 -0.323178 6 8 0 0.352202 -1.948822 1.018556 7 8 0 2.834047 -1.925204 -2.807197 8 8 0 4.330417 0.256098 -2.203415 9 8 0 -5.045486 3.147111 -1.744492 10 8 0 -3.000553 3.767351 -0.199160 11 8 0 3.952032 2.023085 1.029629 12 8 0 6.597162 1.462312 -1.327328 13 8 0 5.640240 -0.840154 2.839102 14 8 0 -3.715603 0.366619 -0.909519 15 8 0 5.458134 -0.932516 0.181376 16 8 0 1.214657 0.499000 1.034857 17 8 0 1.633232 -3.464612 -1.049896 18 8 0 6.622486 1.176978 2.850819 19 8 0 -5.077181 0.591824 1.776441 20 8 0 -8.318750 -2.628194 1.722754 21 7 0 -5.956817 0.003780 -0.273705 22 7 0 -6.699194 -1.013769 1.691716 23 6 0 -1.764253 0.810446 0.425743 24 6 0 4.069395 -0.635889 0.070627 25 6 0 -5.030945 0.879743 -1.006198 26 6 0 -2.786896 1.384569 -0.530639 27 6 0 3.856580 0.540482 -0.888054 28 6 0 -4.995092 2.361860 -0.568983 29 6 0 -3.611425 2.513999 0.109851 30 6 0 4.526965 1.765831 -0.237817 31 6 0 6.021474 1.486603 -0.011205 32 6 0 6.256242 0.141411 0.702751 33 6 0 6.170795 0.242755 2.239704 34 6 0 -5.849193 -0.092827 1.118014 35 6 0 -7.634616 -1.867652 1.061078 36 6 0 -6.825589 -0.814292 -0.973667 37 6 0 -7.647127 -1.708224 -0.385022 38 1 0 0.524959 -2.732589 0.439872 39 1 0 3.469687 -1.154600 -2.821925 40 1 0 5.303379 0.373296 -2.199966 41 1 0 -4.377426 3.848847 -1.619537 42 1 0 -3.196008 4.388183 0.519286 43 1 0 3.000215 1.803483 1.017258 44 1 0 7.562078 1.400787 -1.251482 45 1 0 5.420473 -1.492455 2.144587 46 1 0 -6.635774 -1.087896 2.701239 47 1 0 -1.138947 1.612364 0.829469 48 1 0 -2.272463 0.280282 1.236360 49 1 0 3.653624 -0.386790 1.049834 50 1 0 -5.367659 0.853778 -2.046810 51 1 0 -2.279717 1.776823 -1.422639 52 1 0 2.792616 0.747609 -0.984942 53 1 0 -5.823418 2.608316 0.106797 54 1 0 -3.703655 2.369564 1.186658 55 1 0 4.437807 2.625155 -0.917192 56 1 0 6.456578 2.282165 0.601598 57 1 0 7.286250 -0.173976 0.492578 58 1 0 -6.803311 -0.678694 -2.049303 59 1 0 -8.320772 -2.324694 -0.964591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1891585 0.0366719 0.0351264 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5034.2630486816 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22307712 A.U. after 12 cycles Convg = 0.2104D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001482239 RMS 0.000175415 Step number 53 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.13D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00232 0.00317 0.00416 0.00477 0.00582 Eigenvalues --- 0.00650 0.00756 0.00994 0.01033 0.01196 Eigenvalues --- 0.01241 0.01256 0.01396 0.01483 0.01563 Eigenvalues --- 0.01981 0.02050 0.02438 0.02602 0.02619 Eigenvalues --- 0.02661 0.02677 0.02752 0.02795 0.02841 Eigenvalues --- 0.03310 0.03342 0.03446 0.03540 0.03598 Eigenvalues --- 0.03789 0.04025 0.04418 0.04533 0.04762 Eigenvalues --- 0.04878 0.04932 0.05123 0.05321 0.05405 Eigenvalues --- 0.05570 0.05634 0.05700 0.05766 0.05816 Eigenvalues --- 0.05897 0.06005 0.06329 0.06383 0.06658 Eigenvalues --- 0.06746 0.06965 0.07096 0.07270 0.07680 Eigenvalues --- 0.07706 0.07917 0.08312 0.08627 0.09817 Eigenvalues --- 0.10687 0.11327 0.11622 0.12261 0.12754 Eigenvalues --- 0.13912 0.14436 0.14924 0.15347 0.15528 Eigenvalues --- 0.15740 0.15871 0.15931 0.16002 0.16021 Eigenvalues --- 0.16080 0.16109 0.16231 0.16415 0.16503 Eigenvalues --- 0.16688 0.16750 0.16854 0.17262 0.17496 Eigenvalues --- 0.18265 0.18890 0.18983 0.19810 0.20533 Eigenvalues --- 0.21207 0.21337 0.21809 0.22147 0.22424 Eigenvalues --- 0.22947 0.23297 0.23734 0.24457 0.24623 Eigenvalues --- 0.24888 0.25056 0.25246 0.25508 0.26011 Eigenvalues --- 0.26254 0.26459 0.26681 0.27289 0.27979 Eigenvalues --- 0.28055 0.28462 0.29692 0.30754 0.33647 Eigenvalues --- 0.33882 0.33966 0.34177 0.34285 0.34337 Eigenvalues --- 0.34423 0.34436 0.34456 0.34668 0.34895 Eigenvalues --- 0.36572 0.37448 0.37566 0.38128 0.38835 Eigenvalues --- 0.39257 0.40929 0.41224 0.41617 0.42155 Eigenvalues --- 0.42690 0.45238 0.48261 0.48498 0.49170 Eigenvalues --- 0.51102 0.51176 0.51338 0.51453 0.51721 Eigenvalues --- 0.51915 0.53296 0.54726 0.55259 0.57216 Eigenvalues --- 0.59781 0.61033 0.61872 0.63127 0.64141 Eigenvalues --- 0.67984 0.72284 0.73757 0.78554 0.80852 Eigenvalues --- 0.84579 0.91235 0.92629 0.94322 0.94838 Eigenvalues --- 0.96349 0.97213 1.00418 1.02014 1.06427 Eigenvalues --- 1.200531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.450 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.14131 0.02485 -0.51644 0.39644 -0.04486 DIIS coeff's: -0.01009 -0.01068 0.06238 -0.04292 Cosine: 0.918 > 0.500 Length: 1.387 GDIIS step was calculated using 9 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.02493973 RMS(Int)= 0.00009638 Iteration 2 RMS(Cart)= 0.00019269 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08825 0.00082 0.00225 0.00026 0.00252 3.09077 R2 3.01089 -0.00019 0.00046 -0.00003 0.00042 3.01131 R3 3.01547 -0.00024 -0.00064 0.00004 -0.00060 3.01487 R4 2.80654 -0.00019 -0.00067 -0.00026 -0.00093 2.80561 R5 3.10752 0.00148 -0.00132 0.00103 -0.00029 3.10723 R6 3.04686 -0.00095 0.00002 -0.00038 -0.00036 3.04650 R7 2.98003 -0.00008 0.00004 -0.00023 -0.00020 2.97984 R8 2.79167 -0.00016 0.00033 -0.00028 0.00004 2.79171 R9 2.74366 -0.00033 -0.00044 -0.00044 -0.00088 2.74278 R10 2.68729 -0.00003 0.00009 -0.00014 -0.00005 2.68724 R11 1.86979 -0.00037 0.00048 -0.00066 -0.00018 1.86961 R12 1.88792 -0.00025 -0.00040 -0.00050 -0.00090 1.88702 R13 2.69614 0.00009 -0.00034 0.00059 0.00025 2.69639 R14 1.85193 -0.00010 -0.00013 0.00001 -0.00012 1.85181 R15 2.67313 0.00002 0.00013 0.00017 0.00030 2.67343 R16 1.84609 0.00000 -0.00005 0.00001 -0.00004 1.84605 R17 2.69877 0.00004 0.00026 0.00008 0.00034 2.69911 R18 1.83196 -0.00002 0.00001 -0.00008 -0.00007 1.83189 R19 2.67458 0.00001 0.00022 0.00035 0.00057 2.67514 R20 1.84607 0.00014 -0.00018 -0.00031 -0.00049 1.84559 R21 2.71502 0.00006 -0.00020 0.00034 0.00014 2.71516 R22 1.83274 0.00006 0.00003 0.00010 0.00013 1.83287 R23 2.54480 -0.00102 -0.00064 -0.00103 -0.00167 2.54313 R24 1.84782 0.00018 -0.00007 0.00002 -0.00005 1.84778 R25 2.67432 -0.00001 -0.00003 0.00008 0.00005 2.67437 R26 2.70057 -0.00012 -0.00011 -0.00026 -0.00037 2.70019 R27 2.69168 -0.00009 -0.00027 -0.00000 -0.00027 2.69141 R28 2.71367 0.00017 -0.00007 -0.00015 -0.00023 2.71344 R29 2.27573 0.00004 0.00005 0.00015 0.00020 2.27594 R30 2.31310 -0.00011 0.00003 -0.00005 -0.00002 2.31308 R31 2.30227 0.00006 0.00006 0.00005 0.00011 2.30238 R32 2.77802 -0.00006 -0.00004 -0.00020 -0.00024 2.77778 R33 2.64413 0.00007 -0.00013 0.00003 -0.00010 2.64403 R34 2.61436 0.00005 -0.00001 0.00003 0.00002 2.61437 R35 2.60465 0.00013 -0.00001 0.00003 0.00002 2.60467 R36 2.67370 -0.00008 -0.00014 -0.00015 -0.00028 2.67342 R37 1.91661 0.00005 -0.00005 -0.00003 -0.00008 1.91653 R38 2.85973 -0.00001 -0.00006 -0.00004 -0.00010 2.85963 R39 2.06757 0.00003 0.00007 0.00008 0.00015 2.06771 R40 2.06703 0.00001 0.00008 0.00005 0.00013 2.06715 R41 2.89579 0.00039 0.00049 0.00040 0.00090 2.89669 R42 2.06470 0.00007 0.00026 0.00021 0.00047 2.06518 R43 2.92090 -0.00004 -0.00010 -0.00011 -0.00021 2.92069 R44 2.06744 0.00000 0.00000 0.00005 0.00006 2.06749 R45 2.90655 0.00002 0.00007 -0.00015 -0.00008 2.90647 R46 2.07591 0.00006 0.00004 0.00010 0.00014 2.07606 R47 2.91147 0.00009 0.00039 -0.00051 -0.00011 2.91136 R48 2.05651 -0.00007 0.00002 0.00041 0.00044 2.05695 R49 2.92663 -0.00008 -0.00006 -0.00019 -0.00026 2.92638 R50 2.07314 -0.00005 -0.00004 -0.00006 -0.00010 2.07305 R51 2.06048 0.00004 -0.00004 0.00008 0.00004 2.06052 R52 2.90482 0.00011 -0.00064 -0.00002 -0.00066 2.90416 R53 2.07693 -0.00002 -0.00010 -0.00003 -0.00013 2.07680 R54 2.91189 -0.00002 0.00008 -0.00071 -0.00064 2.91125 R55 2.06816 0.00003 -0.00001 0.00006 0.00005 2.06821 R56 2.91520 0.00025 0.00037 0.00032 0.00069 2.91589 R57 2.07402 -0.00003 0.00001 -0.00009 -0.00009 2.07393 R58 2.74939 0.00006 -0.00012 -0.00008 -0.00020 2.74919 R59 2.54976 -0.00003 -0.00000 -0.00002 -0.00003 2.54973 R60 2.04918 0.00006 -0.00004 -0.00002 -0.00006 2.04912 R61 2.04382 0.00005 -0.00004 -0.00002 -0.00006 2.04376 A1 1.72935 -0.00005 -0.00061 -0.00043 -0.00103 1.72832 A2 1.81974 0.00041 -0.00020 0.00049 0.00029 1.82003 A3 1.97618 0.00002 -0.00059 0.00026 -0.00033 1.97585 A4 1.89462 -0.00032 -0.00008 -0.00025 -0.00034 1.89429 A5 2.01311 0.00005 0.00016 0.00061 0.00076 2.01387 A6 2.00266 -0.00007 0.00105 -0.00065 0.00040 2.00307 A7 1.83458 -0.00052 -0.00114 -0.00123 -0.00237 1.83221 A8 1.78875 0.00033 0.00141 -0.00062 0.00079 1.78954 A9 1.93105 0.00017 0.00038 0.00127 0.00165 1.93270 A10 1.87532 -0.00001 -0.00027 0.00020 -0.00006 1.87525 A11 1.94458 0.00020 0.00055 0.00085 0.00141 1.94599 A12 2.07003 -0.00022 -0.00095 -0.00069 -0.00165 2.06839 A13 2.17786 0.00082 0.00102 0.00023 0.00124 2.17910 A14 2.10528 -0.00009 -0.00081 -0.00028 -0.00109 2.10420 A15 2.26476 0.00022 -0.00131 0.00107 -0.00024 2.26452 A16 1.98416 0.00002 0.00008 -0.00024 -0.00015 1.98401 A17 1.93460 0.00005 0.00043 -0.00014 0.00029 1.93489 A18 1.87826 0.00016 -0.00000 0.00123 0.00123 1.87949 A19 1.84222 -0.00014 -0.00028 -0.00004 -0.00032 1.84189 A20 1.89171 -0.00004 -0.00049 0.00012 -0.00037 1.89135 A21 1.92153 -0.00017 -0.00076 -0.00024 -0.00100 1.92053 A22 1.90508 0.00004 -0.00044 0.00039 -0.00005 1.90503 A23 1.88478 -0.00002 0.00027 -0.00015 0.00012 1.88490 A24 1.94320 -0.00002 -0.00020 -0.00030 -0.00050 1.94270 A25 1.99804 0.00006 0.00190 0.00080 0.00272 2.00076 A26 2.08094 -0.00000 -0.00019 0.00038 0.00019 2.08113 A27 2.08950 -0.00002 0.00010 -0.00043 -0.00033 2.08917 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0.00079 0.00105 -1.25983 D140 2.75743 -0.00008 0.00031 -0.00012 0.00019 2.75762 D141 0.73405 -0.00007 0.00026 0.00069 0.00095 0.73500 D142 0.77327 0.00004 0.00039 0.00173 0.00210 0.77538 D143 -1.49160 0.00001 0.00043 0.00081 0.00124 -1.49036 D144 2.76821 0.00002 0.00038 0.00162 0.00200 2.77021 D145 2.88751 0.00002 0.00016 0.00090 0.00105 2.88856 D146 0.62264 -0.00001 0.00021 -0.00002 0.00019 0.62282 D147 -1.40075 0.00001 0.00016 0.00079 0.00095 -1.39979 D148 0.25431 0.00000 -0.00102 0.00103 0.00001 0.25432 D149 -2.96774 -0.00004 -0.00056 -0.00090 -0.00146 -2.96920 D150 2.53006 0.00003 -0.00050 0.00152 0.00102 2.53108 D151 -0.69200 -0.00002 -0.00004 -0.00042 -0.00045 -0.69245 D152 -1.70309 0.00000 -0.00063 0.00086 0.00023 -1.70286 D153 1.35803 -0.00004 -0.00017 -0.00107 -0.00124 1.35680 D154 3.13850 0.00002 -0.00037 0.00053 0.00016 3.13866 D155 -0.01033 0.00001 -0.00053 0.00056 0.00003 -0.01030 D156 -0.00499 0.00000 -0.00028 -0.00009 -0.00038 -0.00536 D157 3.12937 -0.00001 -0.00044 -0.00006 -0.00050 3.12887 D158 -0.01833 0.00000 0.00022 0.00003 0.00026 -0.01807 D159 3.13074 0.00001 0.00038 0.00000 0.00038 3.13112 D160 3.13039 0.00000 -0.00008 0.00047 0.00039 3.13077 D161 -0.00373 0.00002 0.00008 0.00043 0.00051 -0.00322 Item Value Threshold Converged? Maximum Force 0.001482 0.002500 YES RMS Force 0.000175 0.001667 YES Maximum Displacement 0.085897 0.010000 NO RMS Displacement 0.024905 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.496610 -0.535335 0.285599 2 15 0 2.274856 -2.183239 -1.319004 3 8 0 1.232808 -0.926748 -1.121485 4 8 0 -0.929428 -0.113870 -0.287184 5 8 0 3.490266 -1.880033 -0.304200 6 8 0 0.344689 -1.927051 1.050681 7 8 0 2.813331 -1.954273 -2.783284 8 8 0 4.332894 0.213935 -2.216696 9 8 0 -5.048738 3.148160 -1.746502 10 8 0 -3.013885 3.775861 -0.190753 11 8 0 3.986427 2.043621 0.983952 12 8 0 6.620436 1.403742 -1.365115 13 8 0 5.640602 -0.793653 2.852506 14 8 0 -3.713904 0.371654 -0.902679 15 8 0 5.456032 -0.944981 0.197090 16 8 0 1.213240 0.518299 1.047520 17 8 0 1.613337 -3.465925 -1.003493 18 8 0 6.645673 1.211541 2.817864 19 8 0 -5.094645 0.594552 1.774229 20 8 0 -8.324451 -2.636781 1.699117 21 7 0 -5.957540 0.002217 -0.281717 22 7 0 -6.710763 -1.016456 1.678859 23 6 0 -1.766666 0.825903 0.435631 24 6 0 4.070689 -0.638182 0.074045 25 6 0 -5.030006 0.881121 -1.008306 26 6 0 -2.790337 1.393801 -0.523283 27 6 0 3.868596 0.524857 -0.903795 28 6 0 -5.001422 2.363114 -0.570536 29 6 0 -3.621500 2.519813 0.114544 30 6 0 4.555187 1.754799 -0.279806 31 6 0 6.046336 1.462986 -0.049329 32 6 0 6.265646 0.131670 0.694206 33 6 0 6.182065 0.268865 2.228843 34 6 0 -5.859134 -0.093574 1.110686 35 6 0 -7.638284 -1.874056 1.041963 36 6 0 -6.817997 -0.819623 -0.987528 37 6 0 -7.640514 -1.716147 -0.404250 38 1 0 0.511610 -2.715880 0.477349 39 1 0 3.456800 -1.191151 -2.810257 40 1 0 5.307269 0.318130 -2.220353 41 1 0 -4.385433 3.853544 -1.617004 42 1 0 -3.214146 4.394769 0.527980 43 1 0 3.028697 1.852763 0.971400 44 1 0 7.584184 1.325887 -1.288548 45 1 0 5.410764 -1.458059 2.172922 46 1 0 -6.655009 -1.089208 2.688890 47 1 0 -1.142845 1.631451 0.834611 48 1 0 -2.273428 0.299500 1.249687 49 1 0 3.650957 -0.371585 1.047215 50 1 0 -5.360044 0.853996 -2.051056 51 1 0 -2.282929 1.787435 -1.414638 52 1 0 2.806285 0.741890 -0.999720 53 1 0 -5.833972 2.606840 0.100943 54 1 0 -3.718049 2.373964 1.190802 55 1 0 4.474040 2.601295 -0.975974 56 1 0 6.491436 2.266368 0.545888 57 1 0 7.292047 -0.199662 0.491287 58 1 0 -6.788312 -0.684699 -2.063037 59 1 0 -8.307230 -2.335794 -0.988366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1895199 0.0366116 0.0350447 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5031.9142451276 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22310281 A.U. after 11 cycles Convg = 0.7725D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001326383 RMS 0.000146931 Step number 54 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 7.16D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00222 0.00279 0.00441 0.00498 0.00585 Eigenvalues --- 0.00670 0.00763 0.00982 0.01027 0.01176 Eigenvalues --- 0.01230 0.01247 0.01395 0.01502 0.01561 Eigenvalues --- 0.01896 0.02044 0.02432 0.02575 0.02608 Eigenvalues --- 0.02652 0.02676 0.02754 0.02790 0.02841 Eigenvalues --- 0.03281 0.03316 0.03439 0.03560 0.03597 Eigenvalues --- 0.03768 0.04002 0.04420 0.04554 0.04731 Eigenvalues --- 0.04889 0.04924 0.05112 0.05348 0.05404 Eigenvalues --- 0.05569 0.05624 0.05718 0.05797 0.05841 Eigenvalues --- 0.05909 0.06032 0.06308 0.06385 0.06666 Eigenvalues --- 0.06758 0.06864 0.07094 0.07246 0.07642 Eigenvalues --- 0.07680 0.07928 0.08302 0.08634 0.09856 Eigenvalues --- 0.10683 0.11342 0.11623 0.12237 0.12873 Eigenvalues --- 0.13859 0.14737 0.14950 0.15346 0.15535 Eigenvalues --- 0.15759 0.15873 0.15937 0.16004 0.16021 Eigenvalues --- 0.16064 0.16117 0.16236 0.16411 0.16544 Eigenvalues --- 0.16750 0.16826 0.16989 0.17250 0.17494 Eigenvalues --- 0.18339 0.18906 0.19081 0.19791 0.20501 Eigenvalues --- 0.21332 0.21431 0.21628 0.22173 0.22414 Eigenvalues --- 0.22661 0.23422 0.23770 0.24473 0.24595 Eigenvalues --- 0.24887 0.25073 0.25216 0.25668 0.26009 Eigenvalues --- 0.26302 0.26563 0.26701 0.27520 0.27985 Eigenvalues --- 0.28102 0.29212 0.29679 0.30996 0.33648 Eigenvalues --- 0.33885 0.33963 0.34183 0.34282 0.34338 Eigenvalues --- 0.34424 0.34438 0.34458 0.34689 0.35073 Eigenvalues --- 0.36572 0.37262 0.37552 0.38124 0.38909 Eigenvalues --- 0.39326 0.40916 0.41260 0.41668 0.42192 Eigenvalues --- 0.42703 0.45283 0.48313 0.48499 0.49215 Eigenvalues --- 0.51108 0.51180 0.51297 0.51449 0.51789 Eigenvalues --- 0.51892 0.53440 0.54813 0.55269 0.57225 Eigenvalues --- 0.59907 0.61032 0.61795 0.62564 0.64387 Eigenvalues --- 0.67303 0.71101 0.73978 0.78618 0.81901 Eigenvalues --- 0.85604 0.87804 0.92363 0.94289 0.94797 Eigenvalues --- 0.96151 0.97156 0.99784 1.01024 1.04346 Eigenvalues --- 1.222411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.482 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01112 0.35262 -0.42028 -0.02732 0.00431 DIIS coeff's: 0.02325 0.15190 -0.11061 0.01511 -0.02392 DIIS coeff's: 0.02382 Cosine: 0.604 > 0.500 Length: 1.408 GDIIS step was calculated using 11 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.00857123 RMS(Int)= 0.00001512 Iteration 2 RMS(Cart)= 0.00003258 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09077 0.00002 0.00083 -0.00006 0.00076 3.09153 R2 3.01131 -0.00004 0.00016 -0.00001 0.00014 3.01146 R3 3.01487 0.00001 -0.00026 0.00024 -0.00003 3.01484 R4 2.80561 0.00009 -0.00036 -0.00005 -0.00042 2.80519 R5 3.10723 0.00116 -0.00009 0.00121 0.00113 3.10836 R6 3.04650 -0.00063 -0.00002 -0.00070 -0.00072 3.04577 R7 2.97984 -0.00009 -0.00031 0.00011 -0.00020 2.97964 R8 2.79171 -0.00010 -0.00005 -0.00022 -0.00027 2.79144 R9 2.74278 -0.00022 -0.00039 -0.00019 -0.00058 2.74219 R10 2.68724 0.00016 -0.00018 0.00011 -0.00008 2.68716 R11 1.86961 -0.00021 -0.00014 -0.00048 -0.00062 1.86899 R12 1.88702 0.00014 -0.00036 -0.00006 -0.00042 1.88660 R13 2.69639 0.00001 0.00023 -0.00013 0.00010 2.69649 R14 1.85181 -0.00004 -0.00017 -0.00009 -0.00026 1.85156 R15 2.67343 0.00002 0.00037 -0.00009 0.00028 2.67372 R16 1.84605 0.00002 -0.00002 0.00003 0.00001 1.84606 R17 2.69911 -0.00005 0.00018 -0.00009 0.00009 2.69920 R18 1.83189 0.00001 0.00001 0.00000 0.00001 1.83190 R19 2.67514 0.00000 0.00027 -0.00002 0.00025 2.67539 R20 1.84559 -0.00000 0.00030 -0.00024 0.00006 1.84565 R21 2.71516 -0.00010 -0.00000 -0.00013 -0.00014 2.71502 R22 1.83287 -0.00001 0.00006 -0.00003 0.00002 1.83289 R23 2.54313 -0.00047 -0.00056 -0.00064 -0.00120 2.54192 R24 1.84778 0.00020 -0.00001 0.00021 0.00020 1.84797 R25 2.67437 0.00006 0.00006 0.00001 0.00006 2.67443 R26 2.70019 -0.00009 -0.00009 -0.00020 -0.00029 2.69990 R27 2.69141 -0.00009 -0.00020 -0.00022 -0.00041 2.69100 R28 2.71344 0.00007 0.00010 0.00017 0.00027 2.71371 R29 2.27594 -0.00001 -0.00000 0.00008 0.00008 2.27602 R30 2.31308 -0.00014 0.00002 -0.00011 -0.00009 2.31299 R31 2.30238 0.00002 0.00005 0.00001 0.00006 2.30244 R32 2.77778 -0.00004 0.00008 0.00006 0.00014 2.77792 R33 2.64403 0.00013 -0.00009 0.00013 0.00004 2.64407 R34 2.61437 0.00006 0.00001 0.00011 0.00012 2.61449 R35 2.60467 0.00015 0.00000 0.00016 0.00017 2.60484 R36 2.67342 -0.00001 -0.00016 -0.00000 -0.00017 2.67325 R37 1.91653 0.00009 -0.00003 0.00008 0.00005 1.91657 R38 2.85963 0.00000 -0.00005 0.00003 -0.00002 2.85961 R39 2.06771 0.00000 0.00005 0.00001 0.00006 2.06778 R40 2.06715 0.00001 0.00003 0.00004 0.00007 2.06722 R41 2.89669 -0.00005 0.00021 -0.00017 0.00005 2.89674 R42 2.06518 0.00006 0.00023 0.00002 0.00025 2.06542 R43 2.92069 0.00002 0.00003 0.00011 0.00014 2.92083 R44 2.06749 -0.00001 -0.00002 -0.00003 -0.00004 2.06745 R45 2.90647 0.00001 0.00010 -0.00014 -0.00004 2.90643 R46 2.07606 0.00004 0.00002 0.00011 0.00013 2.07618 R47 2.91136 -0.00013 0.00005 -0.00032 -0.00027 2.91109 R48 2.05695 0.00006 -0.00010 -0.00002 -0.00011 2.05684 R49 2.92638 -0.00005 -0.00000 -0.00027 -0.00028 2.92610 R50 2.07305 -0.00003 0.00000 -0.00016 -0.00015 2.07289 R51 2.06052 0.00004 -0.00013 0.00016 0.00003 2.06055 R52 2.90416 -0.00007 -0.00019 -0.00039 -0.00059 2.90356 R53 2.07680 0.00002 -0.00009 0.00005 -0.00003 2.07677 R54 2.91125 -0.00003 0.00006 -0.00001 0.00003 2.91128 R55 2.06821 0.00002 0.00005 0.00000 0.00005 2.06826 R56 2.91589 0.00013 0.00030 0.00041 0.00071 2.91660 R57 2.07393 0.00002 -0.00007 0.00006 -0.00001 2.07392 R58 2.74919 0.00014 -0.00010 0.00015 0.00005 2.74924 R59 2.54973 0.00001 -0.00002 0.00000 -0.00002 2.54971 R60 2.04912 0.00008 -0.00003 0.00010 0.00007 2.04919 R61 2.04376 0.00007 -0.00002 0.00009 0.00007 2.04382 A1 1.72832 -0.00014 -0.00047 0.00009 -0.00038 1.72795 A2 1.82003 0.00054 0.00007 0.00043 0.00050 1.82054 A3 1.97585 -0.00026 -0.00011 0.00002 -0.00009 1.97576 A4 1.89429 -0.00024 0.00039 -0.00056 -0.00017 1.89412 A5 2.01387 0.00008 0.00024 0.00042 0.00066 2.01454 A6 2.00307 0.00004 -0.00017 -0.00035 -0.00051 2.00255 A7 1.83221 -0.00015 -0.00088 -0.00071 -0.00158 1.83063 A8 1.78954 -0.00027 0.00059 -0.00081 -0.00022 1.78933 A9 1.93270 0.00045 0.00043 0.00067 0.00110 1.93380 A10 1.87525 0.00031 -0.00037 0.00074 0.00038 1.87563 A11 1.94599 -0.00015 0.00077 0.00019 0.00096 1.94695 A12 2.06839 -0.00019 -0.00064 -0.00022 -0.00087 2.06752 A13 2.17910 0.00133 0.00166 0.00095 0.00261 2.18172 A14 2.10420 0.00004 -0.00028 0.00037 0.00009 2.10428 A15 2.26452 0.00071 0.00058 0.00053 0.00111 2.26563 A16 1.98401 0.00009 -0.00010 0.00017 0.00007 1.98408 A17 1.93489 0.00005 -0.00031 0.00030 -0.00001 1.93488 A18 1.87949 -0.00020 0.00106 -0.00178 -0.00073 1.87876 A19 1.84189 -0.00009 0.00033 -0.00073 -0.00041 1.84149 A20 1.89135 0.00002 -0.00029 0.00010 -0.00019 1.89115 A21 1.92053 0.00007 0.00000 -0.00066 -0.00065 1.91988 A22 1.90503 -0.00000 -0.00030 0.00008 -0.00022 1.90481 A23 1.88490 0.00003 0.00016 0.00009 0.00025 1.88515 A24 1.94270 -0.00004 -0.00005 -0.00030 -0.00035 1.94235 A25 2.00076 0.00009 -0.00041 0.00102 0.00070 2.00145 A26 2.08113 -0.00011 0.00012 -0.00003 0.00009 2.08122 A27 2.08917 0.00009 -0.00010 0.00004 -0.00006 2.08911 A28 2.10689 0.00002 0.00000 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0.00004 0.00051 -0.00145 -0.00094 0.73406 D142 0.77538 -0.00006 0.00039 -0.00177 -0.00138 0.77399 D143 -1.49036 0.00001 0.00053 -0.00148 -0.00096 -1.49132 D144 2.77021 -0.00001 0.00018 -0.00117 -0.00099 2.76922 D145 2.88856 -0.00005 0.00061 -0.00206 -0.00145 2.88711 D146 0.62282 0.00003 0.00075 -0.00177 -0.00102 0.62180 D147 -1.39979 0.00001 0.00040 -0.00146 -0.00105 -1.40084 D148 0.25432 -0.00000 -0.00034 -0.00019 -0.00054 0.25378 D149 -2.96920 0.00000 0.00009 0.00051 0.00059 -2.96862 D150 2.53108 -0.00004 -0.00029 -0.00000 -0.00027 2.53080 D151 -0.69245 -0.00003 0.00014 0.00070 0.00086 -0.69159 D152 -1.70286 0.00003 0.00012 -0.00017 -0.00006 -1.70292 D153 1.35680 0.00003 0.00055 0.00053 0.00108 1.35787 D154 3.13866 0.00001 -0.00035 0.00057 0.00022 3.13888 D155 -0.01030 -0.00001 -0.00075 0.00031 -0.00044 -0.01074 D156 -0.00536 0.00003 -0.00001 0.00051 0.00049 -0.00487 D157 3.12887 0.00001 -0.00041 0.00024 -0.00017 3.12870 D158 -0.01807 -0.00002 0.00007 -0.00031 -0.00024 -0.01831 D159 3.13112 0.00001 0.00048 -0.00004 0.00044 3.13156 D160 3.13077 -0.00002 -0.00031 -0.00001 -0.00032 3.13045 D161 -0.00322 0.00000 0.00010 0.00026 0.00036 -0.00286 Item Value Threshold Converged? Maximum Force 0.001326 0.002500 YES RMS Force 0.000147 0.001667 YES Maximum Displacement 0.032534 0.010000 NO RMS Displacement 0.008560 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.495962 -0.527475 0.292822 2 15 0 2.270240 -2.177981 -1.318684 3 8 0 1.233082 -0.917725 -1.114571 4 8 0 -0.930081 -0.106864 -0.280787 5 8 0 3.489392 -1.878842 -0.307776 6 8 0 0.344232 -1.919341 1.057639 7 8 0 2.803589 -1.947792 -2.784533 8 8 0 4.328873 0.218268 -2.217219 9 8 0 -5.050189 3.149870 -1.741559 10 8 0 -3.021649 3.777602 -0.178690 11 8 0 4.000938 2.042723 0.988385 12 8 0 6.623406 1.401255 -1.372068 13 8 0 5.656346 -0.806128 2.843221 14 8 0 -3.714916 0.373132 -0.897194 15 8 0 5.458846 -0.949807 0.189606 16 8 0 1.211933 0.525653 1.055635 17 8 0 1.606599 -3.459663 -1.004218 18 8 0 6.666009 1.196595 2.810247 19 8 0 -5.105452 0.592246 1.775634 20 8 0 -8.330002 -2.644095 1.686459 21 7 0 -5.959927 0.000029 -0.283833 22 7 0 -6.719153 -1.020915 1.673250 23 6 0 -1.769226 0.830360 0.442506 24 6 0 4.074041 -0.639481 0.071971 25 6 0 -5.031320 0.881122 -1.006539 26 6 0 -2.793882 1.396763 -0.516223 27 6 0 3.871046 0.527097 -0.901497 28 6 0 -5.005919 2.362653 -0.566746 29 6 0 -3.628228 2.519969 0.122340 30 6 0 4.563709 1.753785 -0.278173 31 6 0 6.054629 1.457639 -0.053926 32 6 0 6.273811 0.123756 0.685068 33 6 0 6.197767 0.256377 2.220875 34 6 0 -5.866642 -0.096370 1.108902 35 6 0 -7.642644 -1.879754 1.032377 36 6 0 -6.816510 -0.822745 -0.993381 37 6 0 -7.639880 -1.720834 -0.413750 38 1 0 0.501012 -2.708086 0.481897 39 1 0 3.445744 -1.183920 -2.813331 40 1 0 5.303436 0.319229 -2.223903 41 1 0 -4.388088 3.855669 -1.608164 42 1 0 -3.227404 4.395437 0.539418 43 1 0 3.041750 1.859049 0.977495 44 1 0 7.586862 1.316339 -1.299284 45 1 0 5.421707 -1.467996 2.162651 46 1 0 -6.667087 -1.094213 2.683464 47 1 0 -1.147451 1.637472 0.841609 48 1 0 -2.274607 0.302625 1.256609 49 1 0 3.658083 -0.374405 1.047321 50 1 0 -5.358122 0.854711 -2.050303 51 1 0 -2.286567 1.792690 -1.406697 52 1 0 2.808984 0.747326 -0.992075 53 1 0 -5.841008 2.604562 0.102100 54 1 0 -3.727254 2.371427 1.198020 55 1 0 4.482308 2.601722 -0.972527 56 1 0 6.503781 2.258192 0.542107 57 1 0 7.298351 -0.209853 0.476585 58 1 0 -6.782869 -0.687175 -2.068732 59 1 0 -8.303182 -2.341458 -1.000774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1898213 0.0365551 0.0349899 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5030.4313872569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22311548 A.U. after 10 cycles Convg = 0.3906D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000658491 RMS 0.000105723 Step number 55 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 3.39D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00228 0.00281 0.00408 0.00479 0.00593 Eigenvalues --- 0.00665 0.00775 0.00876 0.01027 0.01192 Eigenvalues --- 0.01222 0.01252 0.01398 0.01508 0.01542 Eigenvalues --- 0.01821 0.02043 0.02433 0.02536 0.02607 Eigenvalues --- 0.02648 0.02676 0.02754 0.02785 0.02838 Eigenvalues --- 0.03146 0.03322 0.03447 0.03556 0.03610 Eigenvalues --- 0.03717 0.03956 0.04421 0.04577 0.04728 Eigenvalues --- 0.04880 0.04948 0.05146 0.05352 0.05403 Eigenvalues --- 0.05570 0.05580 0.05716 0.05794 0.05836 Eigenvalues --- 0.05902 0.06019 0.06307 0.06397 0.06669 Eigenvalues --- 0.06756 0.06908 0.07100 0.07357 0.07656 Eigenvalues --- 0.07687 0.07909 0.08370 0.08639 0.09850 Eigenvalues --- 0.10717 0.11526 0.11666 0.12263 0.12846 Eigenvalues --- 0.13948 0.14696 0.14937 0.15365 0.15545 Eigenvalues --- 0.15741 0.15885 0.15941 0.16004 0.16019 Eigenvalues --- 0.16111 0.16130 0.16249 0.16405 0.16540 Eigenvalues --- 0.16752 0.16888 0.17057 0.17167 0.17526 Eigenvalues --- 0.18376 0.18977 0.19115 0.19822 0.20421 Eigenvalues --- 0.21324 0.21368 0.21479 0.22196 0.22394 Eigenvalues --- 0.22616 0.23448 0.23778 0.24585 0.24608 Eigenvalues --- 0.24887 0.25080 0.25327 0.25730 0.25998 Eigenvalues --- 0.26330 0.26553 0.26705 0.27728 0.27984 Eigenvalues --- 0.28128 0.29297 0.29883 0.31165 0.33652 Eigenvalues --- 0.33888 0.33950 0.34159 0.34283 0.34339 Eigenvalues --- 0.34421 0.34434 0.34462 0.34717 0.35123 Eigenvalues --- 0.36582 0.36950 0.37508 0.38111 0.38975 Eigenvalues --- 0.39255 0.41047 0.41256 0.41761 0.42233 Eigenvalues --- 0.42741 0.44985 0.48267 0.48496 0.48926 Eigenvalues --- 0.51025 0.51195 0.51243 0.51449 0.51735 Eigenvalues --- 0.51937 0.53606 0.54618 0.55346 0.56317 Eigenvalues --- 0.57320 0.60361 0.61034 0.61912 0.64042 Eigenvalues --- 0.66313 0.70009 0.74180 0.78642 0.80900 Eigenvalues --- 0.83693 0.89922 0.93031 0.94233 0.94805 Eigenvalues --- 0.96138 0.97581 1.00348 1.01330 1.03928 Eigenvalues --- 1.229771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.252 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74903 -0.50157 -0.19897 -0.18995 0.27602 DIIS coeff's: -0.18229 0.08011 0.03326 -0.05901 -0.03263 DIIS coeff's: 0.02601 Cosine: 0.951 > 0.500 Length: 1.558 GDIIS step was calculated using 11 of the last 55 vectors. Iteration 1 RMS(Cart)= 0.01426050 RMS(Int)= 0.00003155 Iteration 2 RMS(Cart)= 0.00006569 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09153 -0.00052 -0.00050 -0.00031 -0.00081 3.09073 R2 3.01146 0.00000 -0.00020 0.00008 -0.00012 3.01133 R3 3.01484 0.00010 0.00024 0.00013 0.00037 3.01521 R4 2.80519 0.00018 -0.00009 0.00002 -0.00007 2.80512 R5 3.10836 0.00066 0.00170 0.00053 0.00223 3.11059 R6 3.04577 -0.00050 -0.00075 -0.00066 -0.00141 3.04437 R7 2.97964 0.00007 -0.00034 0.00037 0.00003 2.97967 R8 2.79144 -0.00008 -0.00050 -0.00006 -0.00056 2.79088 R9 2.74219 -0.00011 -0.00047 -0.00007 -0.00054 2.74165 R10 2.68716 0.00003 -0.00023 -0.00001 -0.00024 2.68692 R11 1.86899 -0.00015 -0.00103 -0.00014 -0.00117 1.86782 R12 1.88660 0.00021 -0.00028 0.00005 -0.00023 1.88637 R13 2.69649 0.00006 0.00051 -0.00007 0.00044 2.69693 R14 1.85156 0.00007 -0.00021 0.00024 0.00003 1.85158 R15 2.67372 -0.00004 0.00020 0.00000 0.00020 2.67392 R16 1.84606 0.00002 0.00004 0.00009 0.00013 1.84619 R17 2.69920 -0.00006 -0.00002 -0.00008 -0.00011 2.69909 R18 1.83190 0.00003 0.00001 0.00007 0.00008 1.83198 R19 2.67539 -0.00001 0.00012 -0.00005 0.00007 2.67546 R20 1.84565 -0.00010 0.00018 -0.00015 0.00003 1.84568 R21 2.71502 -0.00004 0.00004 -0.00008 -0.00004 2.71498 R22 1.83289 -0.00000 0.00005 -0.00002 0.00003 1.83292 R23 2.54192 -0.00008 -0.00100 -0.00009 -0.00109 2.54083 R24 1.84797 0.00013 0.00020 0.00010 0.00030 1.84828 R25 2.67443 0.00007 0.00015 0.00027 0.00042 2.67485 R26 2.69990 -0.00004 -0.00035 -0.00002 -0.00036 2.69954 R27 2.69100 -0.00001 -0.00004 -0.00032 -0.00036 2.69064 R28 2.71371 -0.00001 0.00028 -0.00002 0.00027 2.71397 R29 2.27602 -0.00002 0.00005 0.00003 0.00008 2.27610 R30 2.31299 -0.00013 -0.00012 -0.00009 -0.00021 2.31278 R31 2.30244 -0.00001 0.00004 -0.00002 0.00002 2.30247 R32 2.77792 -0.00010 0.00003 -0.00026 -0.00023 2.77770 R33 2.64407 0.00013 0.00011 0.00015 0.00026 2.64433 R34 2.61449 0.00002 0.00009 0.00003 0.00012 2.61461 R35 2.60484 0.00010 0.00015 0.00012 0.00027 2.60511 R36 2.67325 0.00003 -0.00016 0.00003 -0.00012 2.67313 R37 1.91657 0.00006 0.00005 0.00005 0.00010 1.91668 R38 2.85961 0.00001 -0.00009 0.00020 0.00011 2.85972 R39 2.06778 -0.00001 0.00006 -0.00004 0.00001 2.06779 R40 2.06722 0.00001 -0.00000 0.00006 0.00006 2.06728 R41 2.89674 -0.00012 -0.00008 -0.00002 -0.00010 2.89664 R42 2.06542 0.00006 0.00026 -0.00002 0.00024 2.06566 R43 2.92083 -0.00001 0.00023 -0.00003 0.00020 2.92103 R44 2.06745 0.00002 -0.00001 0.00003 0.00002 2.06747 R45 2.90643 -0.00001 -0.00005 -0.00010 -0.00014 2.90628 R46 2.07618 0.00001 0.00012 0.00000 0.00012 2.07631 R47 2.91109 -0.00014 -0.00048 -0.00024 -0.00073 2.91036 R48 2.05684 0.00011 0.00012 -0.00027 -0.00015 2.05669 R49 2.92610 0.00004 -0.00016 0.00017 0.00002 2.92612 R50 2.07289 0.00001 -0.00009 -0.00002 -0.00011 2.07278 R51 2.06055 0.00003 0.00005 0.00005 0.00010 2.06065 R52 2.90356 0.00005 -0.00014 0.00022 0.00009 2.90365 R53 2.07677 0.00003 0.00003 0.00006 0.00008 2.07685 R54 2.91128 -0.00008 -0.00027 -0.00009 -0.00035 2.91093 R55 2.06826 0.00002 0.00011 -0.00003 0.00007 2.06833 R56 2.91660 0.00004 0.00046 0.00019 0.00064 2.91724 R57 2.07392 0.00003 -0.00004 0.00011 0.00007 2.07399 R58 2.74924 0.00012 0.00006 0.00015 0.00022 2.74946 R59 2.54971 0.00000 -0.00003 0.00000 -0.00003 2.54968 R60 2.04919 0.00006 0.00007 0.00005 0.00012 2.04931 R61 2.04382 0.00005 0.00006 0.00004 0.00010 2.04392 A1 1.72795 -0.00009 -0.00013 -0.00006 -0.00019 1.72776 A2 1.82054 0.00031 0.00064 0.00019 0.00083 1.82136 A3 1.97576 -0.00020 -0.00006 0.00038 0.00031 1.97607 A4 1.89412 -0.00009 0.00011 0.00023 0.00035 1.89447 A5 2.01454 0.00008 0.00071 0.00004 0.00076 2.01530 A6 2.00255 0.00000 -0.00111 -0.00067 -0.00179 2.00076 A7 1.83063 -0.00016 -0.00154 0.00035 -0.00119 1.82944 A8 1.78933 -0.00027 -0.00108 -0.00014 -0.00122 1.78811 A9 1.93380 0.00041 0.00131 0.00025 0.00157 1.93536 A10 1.87563 0.00023 0.00054 -0.00023 0.00030 1.87593 A11 1.94695 -0.00014 0.00084 -0.00019 0.00065 1.94760 A12 2.06752 -0.00009 -0.00041 0.00002 -0.00038 2.06714 A13 2.18172 0.00065 0.00176 0.00096 0.00272 2.18444 A14 2.10428 -0.00002 0.00040 0.00015 0.00055 2.10483 A15 2.26563 0.00023 0.00216 -0.00054 0.00162 2.26725 A16 1.98408 0.00003 0.00006 0.00012 0.00018 1.98426 A17 1.93488 0.00002 -0.00068 0.00004 -0.00064 1.93423 A18 1.87876 -0.00004 -0.00021 0.00000 -0.00021 1.87855 A19 1.84149 -0.00003 -0.00031 0.00021 -0.00010 1.84139 A20 1.89115 0.00003 0.00006 0.00001 0.00007 1.89122 A21 1.91988 0.00014 0.00021 -0.00039 -0.00018 1.91969 A22 1.90481 0.00001 -0.00005 0.00011 0.00006 1.90487 A23 1.88515 -0.00001 0.00010 -0.00005 0.00004 1.88519 A24 1.94235 -0.00003 -0.00024 -0.00038 -0.00064 1.94171 A25 2.00145 0.00002 -0.00029 0.00040 0.00012 2.00157 A26 2.08122 -0.00009 0.00024 -0.00033 -0.00009 2.08113 A27 2.08911 0.00007 -0.00019 0.00022 0.00004 2.08914 A28 2.10691 0.00002 -0.00001 0.00007 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-0.00010 0.73396 D142 0.77399 -0.00004 -0.00029 -0.00016 -0.00044 0.77355 D143 -1.49132 0.00001 0.00007 0.00025 0.00032 -1.49100 D144 2.76922 0.00000 0.00005 -0.00037 -0.00031 2.76891 D145 2.88711 -0.00004 -0.00020 0.00002 -0.00018 2.88694 D146 0.62180 0.00001 0.00015 0.00044 0.00059 0.62239 D147 -1.40084 -0.00000 0.00014 -0.00018 -0.00004 -1.40089 D148 0.25378 0.00002 0.00010 -0.00065 -0.00056 0.25322 D149 -2.96862 -0.00002 0.00018 -0.00120 -0.00102 -2.96963 D150 2.53080 -0.00001 -0.00011 -0.00090 -0.00101 2.52979 D151 -0.69159 -0.00005 -0.00003 -0.00144 -0.00148 -0.69307 D152 -1.70292 0.00003 0.00034 -0.00041 -0.00007 -1.70299 D153 1.35787 -0.00001 0.00042 -0.00095 -0.00053 1.35734 D154 3.13888 0.00001 0.00048 0.00026 0.00074 3.13962 D155 -0.01074 0.00000 -0.00016 0.00019 0.00002 -0.01071 D156 -0.00487 0.00002 0.00054 0.00036 0.00089 -0.00398 D157 3.12870 0.00001 -0.00011 0.00028 0.00017 3.12887 D158 -0.01831 -0.00001 -0.00033 -0.00015 -0.00049 -0.01880 D159 3.13156 0.00000 0.00033 -0.00008 0.00026 3.13182 D160 3.13045 -0.00001 -0.00025 -0.00021 -0.00046 3.12999 D161 -0.00286 -0.00000 0.00041 -0.00013 0.00028 -0.00258 Item Value Threshold Converged? Maximum Force 0.000658 0.002500 YES RMS Force 0.000106 0.001667 YES Maximum Displacement 0.052681 0.010000 NO RMS Displacement 0.014262 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.500898 -0.519371 0.284353 2 15 0 2.273506 -2.162046 -1.341856 3 8 0 1.238507 -0.900647 -1.124745 4 8 0 -0.927029 -0.102166 -0.286875 5 8 0 3.492101 -1.874347 -0.328145 6 8 0 0.355373 -1.914476 1.044868 7 8 0 2.806634 -1.916353 -2.805283 8 8 0 4.326074 0.250937 -2.210216 9 8 0 -5.054633 3.143162 -1.740840 10 8 0 -3.026130 3.772278 -0.176661 11 8 0 4.005638 2.027680 1.022768 12 8 0 6.623549 1.420802 -1.351905 13 8 0 5.664689 -0.848292 2.831559 14 8 0 -3.720762 0.366524 -0.890440 15 8 0 5.462438 -0.952381 0.177684 16 8 0 1.213447 0.532477 1.052048 17 8 0 1.608742 -3.446275 -1.041866 18 8 0 6.675564 1.153828 2.827825 19 8 0 -5.114392 0.591773 1.780428 20 8 0 -8.337381 -2.646284 1.693188 21 7 0 -5.966277 -0.004383 -0.279094 22 7 0 -6.727896 -1.021773 1.678992 23 6 0 -1.770164 0.828151 0.440109 24 6 0 4.077574 -0.640488 0.067445 25 6 0 -5.036882 0.875333 -1.002220 26 6 0 -2.799362 1.391775 -0.515480 27 6 0 3.872104 0.540044 -0.888438 28 6 0 -5.010913 2.357648 -0.564737 29 6 0 -3.633051 2.514803 0.124069 30 6 0 4.566043 1.757165 -0.248939 31 6 0 6.057518 1.458205 -0.031931 32 6 0 6.278630 0.113932 0.686998 33 6 0 6.205328 0.223046 2.225128 34 6 0 -5.874830 -0.097862 1.114099 35 6 0 -7.649887 -1.882478 1.038603 36 6 0 -6.821797 -0.828779 -0.988164 37 6 0 -7.645717 -1.725929 -0.407895 38 1 0 0.497450 -2.700703 0.462965 39 1 0 3.444101 -1.148475 -2.826477 40 1 0 5.300621 0.352097 -2.218095 41 1 0 -4.390562 3.847543 -1.609257 42 1 0 -3.234681 4.391114 0.539836 43 1 0 3.046978 1.841198 1.011707 44 1 0 7.586708 1.329787 -1.282465 45 1 0 5.429024 -1.499762 2.141153 46 1 0 -6.676584 -1.093661 2.689400 47 1 0 -1.152203 1.637481 0.840658 48 1 0 -2.271535 0.295527 1.253548 49 1 0 3.663994 -0.388923 1.047516 50 1 0 -5.362780 0.847779 -2.046250 51 1 0 -2.295827 1.787117 -1.408437 52 1 0 2.809750 0.761208 -0.972123 53 1 0 -5.845912 2.600841 0.103658 54 1 0 -3.731519 2.365777 1.199788 55 1 0 4.483338 2.615040 -0.930889 56 1 0 6.507820 2.250169 0.574684 57 1 0 7.302716 -0.216845 0.471673 58 1 0 -6.786751 -0.695216 -2.063785 59 1 0 -8.307998 -2.348064 -0.994571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1900640 0.0364771 0.0349523 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.5720095371 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22312893 A.U. after 11 cycles Convg = 0.2028D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000710410 RMS 0.000065912 Step number 56 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.49D+00 RLast= 5.11D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00227 0.00252 0.00423 0.00467 0.00610 Eigenvalues --- 0.00674 0.00736 0.00783 0.01038 0.01206 Eigenvalues --- 0.01229 0.01250 0.01409 0.01501 0.01531 Eigenvalues --- 0.01853 0.02053 0.02438 0.02515 0.02606 Eigenvalues --- 0.02645 0.02676 0.02754 0.02775 0.02830 Eigenvalues --- 0.03008 0.03325 0.03430 0.03554 0.03605 Eigenvalues --- 0.03676 0.03945 0.04421 0.04574 0.04744 Eigenvalues --- 0.04879 0.04946 0.05145 0.05331 0.05405 Eigenvalues --- 0.05542 0.05588 0.05724 0.05767 0.05819 Eigenvalues --- 0.05894 0.06009 0.06329 0.06391 0.06666 Eigenvalues --- 0.06756 0.06969 0.07117 0.07346 0.07668 Eigenvalues --- 0.07698 0.07895 0.08380 0.08636 0.09855 Eigenvalues --- 0.10700 0.11538 0.11660 0.12280 0.12699 Eigenvalues --- 0.13955 0.14774 0.15010 0.15353 0.15577 Eigenvalues --- 0.15740 0.15874 0.15946 0.16003 0.16020 Eigenvalues --- 0.16119 0.16133 0.16251 0.16409 0.16540 Eigenvalues --- 0.16813 0.16871 0.17016 0.17333 0.17521 Eigenvalues --- 0.18345 0.18876 0.19264 0.19884 0.20558 Eigenvalues --- 0.21294 0.21386 0.22064 0.22291 0.22399 Eigenvalues --- 0.22655 0.23419 0.23723 0.24587 0.24634 Eigenvalues --- 0.24887 0.25084 0.25377 0.25615 0.26062 Eigenvalues --- 0.26430 0.26537 0.26803 0.27434 0.27997 Eigenvalues --- 0.28131 0.28714 0.29818 0.30953 0.33646 Eigenvalues --- 0.33883 0.33952 0.34163 0.34287 0.34340 Eigenvalues --- 0.34415 0.34431 0.34458 0.34707 0.35041 Eigenvalues --- 0.36573 0.37262 0.37495 0.38055 0.39007 Eigenvalues --- 0.39314 0.41036 0.41216 0.41784 0.42663 Eigenvalues --- 0.42721 0.45042 0.48439 0.48510 0.48896 Eigenvalues --- 0.50379 0.51156 0.51210 0.51436 0.51592 Eigenvalues --- 0.52022 0.52286 0.53773 0.54918 0.55446 Eigenvalues --- 0.57329 0.60555 0.61033 0.61942 0.64088 Eigenvalues --- 0.67826 0.70600 0.73919 0.78671 0.80082 Eigenvalues --- 0.84169 0.91130 0.93736 0.94217 0.94840 Eigenvalues --- 0.96283 0.97837 1.00456 1.02118 1.07624 Eigenvalues --- 1.246111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.360 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88010 0.48986 -0.22385 -0.14713 -0.09820 DIIS coeff's: 0.11731 -0.04209 0.02994 -0.01598 0.00460 DIIS coeff's: -0.00628 0.01854 -0.06321 0.05952 -0.01799 DIIS coeff's: 0.01487 Cosine: 0.603 > 0.500 Length: 1.474 GDIIS step was calculated using 16 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.00453587 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09073 -0.00071 0.00020 -0.00059 -0.00039 3.09034 R2 3.01133 0.00003 -0.00011 0.00006 -0.00006 3.01128 R3 3.01521 0.00017 -0.00010 0.00020 0.00011 3.01532 R4 2.80512 0.00013 -0.00004 0.00008 0.00004 2.80517 R5 3.11059 0.00015 0.00063 0.00045 0.00108 3.11167 R6 3.04437 -0.00016 -0.00052 -0.00054 -0.00105 3.04331 R7 2.97967 0.00020 -0.00009 0.00037 0.00028 2.97994 R8 2.79088 -0.00005 -0.00007 -0.00007 -0.00015 2.79073 R9 2.74165 0.00007 -0.00030 0.00003 -0.00028 2.74137 R10 2.68692 0.00001 0.00006 -0.00002 0.00004 2.68696 R11 1.86782 -0.00004 -0.00026 -0.00013 -0.00039 1.86743 R12 1.88637 0.00017 -0.00012 0.00016 0.00004 1.88641 R13 2.69693 -0.00012 0.00015 -0.00025 -0.00010 2.69683 R14 1.85158 0.00003 -0.00013 0.00013 0.00000 1.85158 R15 2.67392 -0.00010 0.00004 -0.00011 -0.00007 2.67385 R16 1.84619 -0.00003 0.00000 -0.00000 -0.00000 1.84619 R17 2.69909 -0.00007 0.00005 -0.00020 -0.00014 2.69895 R18 1.83198 0.00001 0.00000 0.00003 0.00003 1.83201 R19 2.67546 -0.00004 0.00013 -0.00005 0.00008 2.67554 R20 1.84568 0.00001 -0.00003 0.00002 -0.00001 1.84567 R21 2.71498 0.00002 -0.00007 0.00000 -0.00007 2.71491 R22 1.83292 -0.00000 0.00002 -0.00002 0.00001 1.83293 R23 2.54083 0.00033 -0.00058 0.00014 -0.00043 2.54040 R24 1.84828 0.00001 0.00010 0.00010 0.00020 1.84848 R25 2.67485 0.00004 0.00005 0.00019 0.00024 2.67509 R26 2.69954 0.00004 -0.00024 0.00001 -0.00023 2.69931 R27 2.69064 0.00007 -0.00013 -0.00004 -0.00017 2.69047 R28 2.71397 0.00001 0.00005 0.00008 0.00014 2.71411 R29 2.27610 -0.00005 0.00005 -0.00002 0.00003 2.27613 R30 2.31278 -0.00007 -0.00008 -0.00010 -0.00018 2.31260 R31 2.30247 -0.00004 0.00002 -0.00004 -0.00001 2.30245 R32 2.77770 -0.00011 -0.00003 -0.00028 -0.00031 2.77739 R33 2.64433 0.00008 0.00012 0.00017 0.00030 2.64462 R34 2.61461 -0.00001 0.00003 0.00001 0.00004 2.61465 R35 2.60511 0.00002 0.00008 0.00011 0.00019 2.60530 R36 2.67313 0.00004 -0.00006 0.00006 -0.00000 2.67312 R37 1.91668 0.00002 0.00004 0.00006 0.00010 1.91677 R38 2.85972 -0.00004 -0.00009 0.00003 -0.00005 2.85966 R39 2.06779 -0.00001 0.00004 -0.00002 0.00001 2.06780 R40 2.06728 -0.00000 0.00001 0.00002 0.00003 2.06731 R41 2.89664 0.00002 0.00014 -0.00007 0.00007 2.89672 R42 2.06566 0.00000 0.00013 -0.00000 0.00012 2.06579 R43 2.92103 0.00002 0.00021 0.00009 0.00031 2.92134 R44 2.06747 0.00002 -0.00000 0.00005 0.00005 2.06752 R45 2.90628 -0.00003 -0.00002 -0.00010 -0.00012 2.90616 R46 2.07631 -0.00000 0.00010 -0.00001 0.00009 2.07640 R47 2.91036 0.00002 -0.00018 -0.00013 -0.00032 2.91004 R48 2.05669 0.00001 0.00019 -0.00011 0.00007 2.05676 R49 2.92612 -0.00001 -0.00003 0.00001 -0.00002 2.92610 R50 2.07278 0.00003 -0.00008 0.00003 -0.00005 2.07273 R51 2.06065 -0.00000 0.00002 0.00003 0.00006 2.06070 R52 2.90365 0.00006 -0.00024 0.00031 0.00006 2.90371 R53 2.07685 0.00001 -0.00001 0.00005 0.00004 2.07688 R54 2.91093 -0.00004 -0.00020 0.00000 -0.00020 2.91072 R55 2.06833 0.00001 0.00006 0.00001 0.00007 2.06840 R56 2.91724 -0.00007 0.00029 -0.00005 0.00024 2.91748 R57 2.07399 -0.00000 -0.00003 0.00003 0.00001 2.07400 R58 2.74946 0.00006 0.00005 0.00016 0.00021 2.74967 R59 2.54968 -0.00001 -0.00001 -0.00002 -0.00003 2.54965 R60 2.04931 0.00001 0.00005 0.00006 0.00011 2.04942 R61 2.04392 0.00001 0.00004 0.00005 0.00009 2.04402 A1 1.72776 0.00007 0.00017 0.00003 0.00020 1.72795 A2 1.82136 -0.00006 0.00020 0.00025 0.00044 1.82180 A3 1.97607 0.00003 -0.00032 0.00026 -0.00006 1.97602 A4 1.89447 0.00003 -0.00059 0.00034 -0.00024 1.89422 A5 2.01530 0.00001 0.00019 0.00003 0.00022 2.01552 A6 2.00076 -0.00007 0.00032 -0.00077 -0.00045 2.00031 A7 1.82944 -0.00015 -0.00066 0.00001 -0.00065 1.82879 A8 1.78811 0.00007 -0.00023 -0.00011 -0.00034 1.78777 A9 1.93536 -0.00003 0.00044 0.00024 0.00068 1.93605 A10 1.87593 0.00000 0.00013 -0.00060 -0.00047 1.87546 A11 1.94760 0.00003 0.00046 0.00023 0.00069 1.94829 A12 2.06714 0.00005 -0.00026 0.00018 -0.00008 2.06706 A13 2.18444 -0.00036 -0.00006 0.00086 0.00080 2.18524 A14 2.10483 -0.00012 0.00002 -0.00016 -0.00013 2.10470 A15 2.26725 -0.00023 0.00069 -0.00090 -0.00021 2.26705 A16 1.98426 -0.00005 0.00008 -0.00004 0.00004 1.98430 A17 1.93423 -0.00003 -0.00019 -0.00021 -0.00040 1.93383 A18 1.87855 -0.00012 -0.00013 -0.00036 -0.00048 1.87807 A19 1.84139 -0.00001 -0.00025 0.00015 -0.00010 1.84129 A20 1.89122 0.00001 -0.00001 0.00002 0.00001 1.89123 A21 1.91969 0.00006 0.00002 0.00024 0.00026 1.91996 A22 1.90487 -0.00002 -0.00002 0.00003 0.00001 1.90488 A23 1.88519 -0.00003 -0.00006 -0.00004 -0.00010 1.88509 A24 1.94171 -0.00002 -0.00017 -0.00031 -0.00049 1.94122 A25 2.00157 -0.00001 0.00076 -0.00013 0.00069 2.00227 A26 2.08113 -0.00002 0.00004 -0.00028 -0.00023 2.08089 A27 2.08914 0.00001 -0.00004 0.00019 0.00015 2.08929 A28 2.10697 0.00001 0.00001 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D141 0.73396 0.00001 0.00023 -0.00028 -0.00005 0.73391 D142 0.77355 0.00001 0.00043 -0.00042 0.00001 0.77356 D143 -1.49100 -0.00003 0.00024 -0.00029 -0.00005 -1.49105 D144 2.76891 0.00000 0.00045 -0.00029 0.00016 2.76908 D145 2.88694 0.00001 0.00008 -0.00027 -0.00020 2.88674 D146 0.62239 -0.00003 -0.00011 -0.00015 -0.00026 0.62213 D147 -1.40089 0.00000 0.00010 -0.00015 -0.00004 -1.40093 D148 0.25322 0.00002 -0.00114 -0.00040 -0.00155 0.25168 D149 -2.96963 -0.00000 -0.00102 -0.00046 -0.00148 -2.97111 D150 2.52979 0.00001 -0.00092 -0.00053 -0.00144 2.52835 D151 -0.69307 -0.00000 -0.00080 -0.00059 -0.00137 -0.69444 D152 -1.70299 -0.00001 -0.00099 -0.00038 -0.00138 -1.70437 D153 1.35734 -0.00003 -0.00087 -0.00044 -0.00131 1.35603 D154 3.13962 0.00000 0.00044 0.00019 0.00063 3.14025 D155 -0.01071 0.00001 0.00007 0.00026 0.00033 -0.01039 D156 -0.00398 0.00000 0.00050 0.00021 0.00070 -0.00327 D157 3.12887 0.00001 0.00013 0.00028 0.00040 3.12928 D158 -0.01880 0.00000 -0.00019 -0.00003 -0.00022 -0.01902 D159 3.13182 -0.00000 0.00019 -0.00011 0.00009 3.13190 D160 3.12999 0.00000 -0.00018 -0.00002 -0.00020 3.12979 D161 -0.00258 -0.00000 0.00020 -0.00009 0.00011 -0.00247 Item Value Threshold Converged? Maximum Force 0.000710 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.020200 0.010000 NO RMS Displacement 0.004534 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.503809 -0.515476 0.285825 2 15 0 2.273754 -2.168623 -1.334321 3 8 0 1.240254 -0.904516 -1.121519 4 8 0 -0.924464 -0.100906 -0.286370 5 8 0 3.493137 -1.877071 -0.323550 6 8 0 0.357999 -1.906145 1.054484 7 8 0 2.806022 -1.929035 -2.799231 8 8 0 4.332424 0.236667 -2.213511 9 8 0 -5.052243 3.137552 -1.750191 10 8 0 -3.025667 3.771098 -0.185267 11 8 0 4.004791 2.031889 1.008505 12 8 0 6.628432 1.409259 -1.355664 13 8 0 5.654966 -0.830274 2.840368 14 8 0 -3.720154 0.362476 -0.887156 15 8 0 5.461071 -0.953304 0.186719 16 8 0 1.217506 0.539980 1.047523 17 8 0 1.608351 -3.451155 -1.028928 18 8 0 6.670610 1.169372 2.825542 19 8 0 -5.120252 0.599424 1.779152 20 8 0 -8.340959 -2.641194 1.696704 21 7 0 -5.966863 -0.005269 -0.280148 22 7 0 -6.732748 -1.015410 1.680125 23 6 0 -1.767802 0.831033 0.438004 24 6 0 4.076965 -0.641321 0.068626 25 6 0 -5.035817 0.871632 -1.004238 26 6 0 -2.798984 1.389933 -0.518174 27 6 0 3.875240 0.533852 -0.894693 28 6 0 -5.010195 2.355578 -0.571716 29 6 0 -3.633013 2.514529 0.118017 30 6 0 4.568207 1.753993 -0.260324 31 6 0 6.058921 1.455344 -0.037502 32 6 0 6.276879 0.115814 0.690949 33 6 0 6.199687 0.235448 2.228232 34 6 0 -5.878548 -0.093297 1.113759 35 6 0 -7.652681 -1.879163 1.040887 36 6 0 -6.820676 -0.832493 -0.988025 37 6 0 -7.645620 -1.727700 -0.406253 38 1 0 0.494246 -2.695726 0.476093 39 1 0 3.445546 -1.162922 -2.823160 40 1 0 5.307093 0.336817 -2.218884 41 1 0 -4.387897 3.841921 -1.619941 42 1 0 -3.236812 4.392450 0.528310 43 1 0 3.046327 1.844466 0.996799 44 1 0 7.591018 1.314627 -1.283111 45 1 0 5.420571 -1.486321 2.153724 46 1 0 -6.683296 -1.083904 2.690913 47 1 0 -1.150377 1.642583 0.834889 48 1 0 -2.267539 0.300811 1.254037 49 1 0 3.658978 -0.384181 1.045447 50 1 0 -5.359243 0.840711 -2.048968 51 1 0 -2.297188 1.782339 -1.413461 52 1 0 2.813216 0.755098 -0.982742 53 1 0 -5.845850 2.600972 0.095009 54 1 0 -3.732411 2.367897 1.194010 55 1 0 4.487848 2.608095 -0.947303 56 1 0 6.508193 2.250999 0.565100 57 1 0 7.301243 -0.217442 0.480811 58 1 0 -6.783308 -0.702794 -2.064101 59 1 0 -8.306480 -2.352259 -0.992044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1900434 0.0364719 0.0349487 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.5235365448 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22313363 A.U. after 10 cycles Convg = 0.4451D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000813292 RMS 0.000070192 Step number 57 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 2.69D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00195 0.00316 0.00339 0.00451 0.00602 Eigenvalues --- 0.00656 0.00681 0.00772 0.01042 0.01202 Eigenvalues --- 0.01224 0.01269 0.01404 0.01501 0.01510 Eigenvalues --- 0.01868 0.02050 0.02433 0.02493 0.02604 Eigenvalues --- 0.02644 0.02679 0.02718 0.02759 0.02813 Eigenvalues --- 0.02884 0.03335 0.03422 0.03557 0.03608 Eigenvalues --- 0.03647 0.03908 0.04422 0.04565 0.04749 Eigenvalues --- 0.04884 0.04948 0.05143 0.05327 0.05403 Eigenvalues --- 0.05516 0.05598 0.05724 0.05756 0.05816 Eigenvalues --- 0.05893 0.06095 0.06320 0.06381 0.06666 Eigenvalues --- 0.06773 0.06939 0.07108 0.07354 0.07679 Eigenvalues --- 0.07710 0.07889 0.08400 0.08632 0.09881 Eigenvalues --- 0.10706 0.11570 0.11660 0.12366 0.12641 Eigenvalues --- 0.13918 0.14659 0.15001 0.15374 0.15537 Eigenvalues --- 0.15772 0.15895 0.15946 0.16004 0.16022 Eigenvalues --- 0.16098 0.16171 0.16255 0.16440 0.16568 Eigenvalues --- 0.16791 0.16862 0.17193 0.17442 0.17561 Eigenvalues --- 0.18299 0.18872 0.19605 0.19870 0.20565 Eigenvalues --- 0.21284 0.21388 0.22150 0.22308 0.22457 Eigenvalues --- 0.23366 0.23433 0.24373 0.24601 0.24854 Eigenvalues --- 0.25017 0.25212 0.25283 0.25739 0.26048 Eigenvalues --- 0.26357 0.26579 0.26995 0.27422 0.27988 Eigenvalues --- 0.28105 0.28708 0.29877 0.30962 0.33642 Eigenvalues --- 0.33883 0.33957 0.34190 0.34287 0.34349 Eigenvalues --- 0.34431 0.34444 0.34456 0.34698 0.35019 Eigenvalues --- 0.36594 0.37333 0.37590 0.38033 0.38971 Eigenvalues --- 0.39447 0.40911 0.41244 0.41631 0.42373 Eigenvalues --- 0.42700 0.45310 0.48002 0.48499 0.49302 Eigenvalues --- 0.49739 0.51119 0.51213 0.51437 0.51713 Eigenvalues --- 0.51958 0.52663 0.53546 0.54835 0.55571 Eigenvalues --- 0.57313 0.60566 0.61034 0.62113 0.64182 Eigenvalues --- 0.68122 0.70609 0.73686 0.78932 0.79936 Eigenvalues --- 0.84716 0.91471 0.93819 0.94295 0.94888 Eigenvalues --- 0.96427 0.97855 1.00291 1.01742 1.11524 Eigenvalues --- 1.240241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.234 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.46335 -0.29342 -0.34189 0.19064 -0.08170 DIIS coeff's: 0.03714 0.04857 -0.03030 0.00318 -0.00489 DIIS coeff's: -0.00182 0.01179 -0.00065 Cosine: 0.976 > 0.500 Length: 1.035 GDIIS step was calculated using 13 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.00462745 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09034 -0.00081 -0.00047 -0.00063 -0.00110 3.08923 R2 3.01128 0.00007 -0.00009 0.00013 0.00004 3.01132 R3 3.01532 0.00021 0.00011 0.00022 0.00033 3.01565 R4 2.80517 0.00007 0.00012 -0.00000 0.00012 2.80529 R5 3.11167 -0.00003 0.00077 0.00034 0.00111 3.11278 R6 3.04331 0.00018 -0.00071 -0.00005 -0.00076 3.04255 R7 2.97994 0.00020 0.00022 0.00029 0.00051 2.98045 R8 2.79073 -0.00007 -0.00009 -0.00010 -0.00020 2.79054 R9 2.74137 0.00014 -0.00012 0.00013 0.00002 2.74139 R10 2.68696 0.00009 0.00008 0.00019 0.00027 2.68723 R11 1.86743 -0.00001 -0.00024 -0.00010 -0.00034 1.86709 R12 1.88641 0.00015 0.00009 0.00005 0.00014 1.88655 R13 2.69683 -0.00010 0.00000 -0.00030 -0.00029 2.69654 R14 1.85158 0.00005 0.00007 0.00003 0.00010 1.85168 R15 2.67385 -0.00007 -0.00009 -0.00007 -0.00016 2.67369 R16 1.84619 -0.00003 0.00003 -0.00003 -0.00001 1.84619 R17 2.69895 -0.00005 -0.00015 -0.00008 -0.00023 2.69872 R18 1.83201 0.00000 0.00003 -0.00000 0.00003 1.83204 R19 2.67554 -0.00006 -0.00001 -0.00013 -0.00014 2.67541 R20 1.84567 0.00005 -0.00011 0.00019 0.00008 1.84575 R21 2.71491 0.00004 -0.00002 0.00004 0.00002 2.71493 R22 1.83293 -0.00000 0.00000 -0.00001 -0.00000 1.83292 R23 2.54040 0.00048 -0.00018 0.00028 0.00011 2.54050 R24 1.84848 -0.00008 0.00012 -0.00005 0.00007 1.84855 R25 2.67509 0.00006 0.00019 0.00027 0.00046 2.67555 R26 2.69931 0.00006 -0.00013 0.00004 -0.00009 2.69923 R27 2.69047 0.00006 -0.00005 0.00005 -0.00000 2.69047 R28 2.71411 -0.00001 0.00000 -0.00004 -0.00004 2.71408 R29 2.27613 -0.00005 0.00003 -0.00003 -0.00001 2.27612 R30 2.31260 -0.00002 -0.00013 -0.00004 -0.00017 2.31243 R31 2.30245 -0.00005 -0.00002 -0.00003 -0.00005 2.30240 R32 2.77739 -0.00009 -0.00024 -0.00032 -0.00056 2.77683 R33 2.64462 0.00003 0.00022 0.00009 0.00031 2.64493 R34 2.61465 -0.00003 0.00002 -0.00003 -0.00001 2.61464 R35 2.60530 -0.00004 0.00012 -0.00001 0.00011 2.60541 R36 2.67312 0.00003 0.00002 0.00002 0.00005 2.67317 R37 1.91677 -0.00002 0.00007 -0.00002 0.00004 1.91682 R38 2.85966 -0.00005 -0.00001 -0.00023 -0.00024 2.85943 R39 2.06780 -0.00001 -0.00000 -0.00003 -0.00003 2.06777 R40 2.06731 0.00001 0.00001 0.00005 0.00005 2.06737 R41 2.89672 0.00002 0.00002 0.00025 0.00027 2.89699 R42 2.06579 -0.00005 0.00006 -0.00010 -0.00004 2.06574 R43 2.92134 -0.00002 0.00021 -0.00002 0.00019 2.92153 R44 2.06752 0.00002 0.00004 0.00004 0.00008 2.06760 R45 2.90616 -0.00003 -0.00011 -0.00011 -0.00022 2.90594 R46 2.07640 -0.00001 0.00005 0.00001 0.00006 2.07646 R47 2.91004 0.00007 -0.00029 0.00044 0.00016 2.91020 R48 2.05676 -0.00001 0.00015 -0.00003 0.00011 2.05687 R49 2.92610 0.00001 0.00005 -0.00006 -0.00001 2.92610 R50 2.07273 0.00003 -0.00002 0.00000 -0.00002 2.07271 R51 2.06070 -0.00001 0.00006 0.00003 0.00008 2.06079 R52 2.90371 0.00002 0.00016 -0.00005 0.00011 2.90382 R53 2.07688 0.00000 0.00005 0.00000 0.00005 2.07693 R54 2.91072 -0.00002 -0.00025 -0.00004 -0.00029 2.91043 R55 2.06840 -0.00001 0.00004 -0.00004 0.00000 2.06840 R56 2.91748 -0.00011 0.00007 -0.00016 -0.00009 2.91739 R57 2.07400 0.00000 0.00003 0.00001 0.00004 2.07404 R58 2.74967 -0.00001 0.00015 -0.00000 0.00015 2.74982 R59 2.54965 -0.00001 -0.00001 -0.00002 -0.00003 2.54962 R60 2.04942 -0.00003 0.00007 -0.00004 0.00003 2.04946 R61 2.04402 -0.00003 0.00006 -0.00003 0.00002 2.04404 A1 1.72795 -0.00000 0.00014 -0.00017 -0.00003 1.72793 A2 1.82180 -0.00012 0.00034 0.00020 0.00054 1.82234 A3 1.97602 0.00011 -0.00001 0.00025 0.00024 1.97626 A4 1.89422 0.00016 -0.00037 0.00066 0.00028 1.89450 A5 2.01552 -0.00003 0.00007 -0.00008 -0.00001 2.01551 A6 2.00031 -0.00010 -0.00012 -0.00073 -0.00085 1.99946 A7 1.82879 0.00015 -0.00001 0.00034 0.00033 1.82912 A8 1.78777 0.00001 -0.00042 -0.00029 -0.00071 1.78705 A9 1.93605 -0.00018 0.00043 -0.00036 0.00007 1.93612 A10 1.87546 -0.00007 -0.00035 -0.00044 -0.00080 1.87466 A11 1.94829 0.00004 0.00032 0.00056 0.00088 1.94917 A12 2.06706 0.00007 -0.00002 0.00015 0.00014 2.06719 A13 2.18524 -0.00031 0.00016 0.00057 0.00072 2.18596 A14 2.10470 -0.00010 -0.00001 -0.00046 -0.00046 2.10423 A15 2.26705 -0.00007 -0.00005 -0.00060 -0.00066 2.26639 A16 1.98430 -0.00007 0.00006 -0.00027 -0.00020 1.98410 A17 1.93383 0.00011 -0.00029 0.00065 0.00036 1.93419 A18 1.87807 -0.00001 -0.00027 -0.00007 -0.00034 1.87773 A19 1.84129 0.00002 -0.00003 -0.00010 -0.00013 1.84116 A20 1.89123 0.00001 0.00011 0.00004 0.00016 1.89138 A21 1.91996 0.00008 0.00026 0.00048 0.00073 1.92069 A22 1.90488 -0.00003 0.00012 -0.00024 -0.00012 1.90476 A23 1.88509 -0.00002 -0.00011 -0.00010 -0.00021 1.88489 A24 1.94122 -0.00002 -0.00030 -0.00041 -0.00073 1.94050 A25 2.00227 -0.00001 0.00066 0.00018 0.00085 2.00311 A26 2.08089 0.00004 -0.00014 0.00001 -0.00013 2.08076 A27 2.08929 -0.00003 0.00009 -0.00005 0.00004 2.08933 A28 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0.73391 0.00001 0.00022 0.00067 0.00089 0.73480 D142 0.77356 0.00002 0.00035 0.00054 0.00088 0.77444 D143 -1.49105 -0.00001 0.00029 0.00036 0.00065 -1.49040 D144 2.76908 0.00001 0.00044 0.00046 0.00090 2.76997 D145 2.88674 0.00002 0.00016 0.00062 0.00078 2.88752 D146 0.62213 -0.00002 0.00011 0.00044 0.00054 0.62267 D147 -1.40093 0.00000 0.00025 0.00054 0.00079 -1.40014 D148 0.25168 0.00002 -0.00101 -0.00035 -0.00135 0.25032 D149 -2.97111 -0.00000 -0.00134 -0.00025 -0.00158 -2.97270 D150 2.52835 0.00002 -0.00106 -0.00025 -0.00130 2.52705 D151 -0.69444 0.00000 -0.00138 -0.00015 -0.00153 -0.69597 D152 -1.70437 -0.00000 -0.00100 -0.00035 -0.00135 -1.70572 D153 1.35603 -0.00002 -0.00133 -0.00026 -0.00158 1.35445 D154 3.14025 -0.00000 0.00054 0.00012 0.00066 3.14091 D155 -0.01039 0.00001 0.00041 0.00031 0.00071 -0.00967 D156 -0.00327 -0.00000 0.00051 0.00005 0.00056 -0.00271 D157 3.12928 0.00001 0.00038 0.00023 0.00061 3.12989 D158 -0.01902 0.00000 -0.00020 0.00004 -0.00016 -0.01919 D159 3.13190 -0.00001 -0.00006 -0.00015 -0.00022 3.13169 D160 3.12979 0.00001 -0.00010 0.00005 -0.00005 3.12974 D161 -0.00247 -0.00001 0.00003 -0.00014 -0.00011 -0.00257 Item Value Threshold Converged? Maximum Force 0.000813 0.002500 YES RMS Force 0.000070 0.001667 YES Maximum Displacement 0.019010 0.010000 NO RMS Displacement 0.004614 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.507176 -0.514685 0.287461 2 15 0 2.276259 -2.176725 -1.325504 3 8 0 1.243030 -0.910830 -1.117530 4 8 0 -0.921228 -0.103046 -0.286577 5 8 0 3.497442 -1.880556 -0.318898 6 8 0 0.361734 -1.901024 1.064332 7 8 0 2.806584 -1.943241 -2.792392 8 8 0 4.337218 0.223105 -2.215797 9 8 0 -5.046597 3.129152 -1.763195 10 8 0 -3.021121 3.766867 -0.197579 11 8 0 4.003992 2.036794 0.995585 12 8 0 6.631494 1.399560 -1.360368 13 8 0 5.647478 -0.810095 2.849033 14 8 0 -3.720596 0.355259 -0.882497 15 8 0 5.461421 -0.952359 0.195439 16 8 0 1.220906 0.544608 1.043905 17 8 0 1.610762 -3.457570 -1.013804 18 8 0 6.666213 1.187905 2.822499 19 8 0 -5.128917 0.609629 1.777990 20 8 0 -8.351598 -2.629160 1.701608 21 7 0 -5.969483 -0.004781 -0.281076 22 7 0 -6.742587 -1.004175 1.681982 23 6 0 -1.765162 0.830467 0.435089 24 6 0 4.077544 -0.642019 0.070524 25 6 0 -5.034956 0.866817 -1.006479 26 6 0 -2.798086 1.384422 -0.521889 27 6 0 3.877796 0.528000 -0.899687 28 6 0 -5.007416 2.352858 -0.580971 29 6 0 -3.630752 2.512498 0.109628 30 6 0 4.569430 1.751774 -0.270681 31 6 0 6.059828 1.454560 -0.043473 32 6 0 6.275959 0.120127 0.694490 33 6 0 6.195188 0.250557 2.230664 34 6 0 -5.885640 -0.085711 1.113703 35 6 0 -7.661044 -1.870610 1.044199 36 6 0 -6.821951 -0.834696 -0.987408 37 6 0 -7.649534 -1.726183 -0.403710 38 1 0 0.495267 -2.693720 0.489889 39 1 0 3.448017 -1.178767 -2.820345 40 1 0 5.311893 0.323775 -2.219867 41 1 0 -4.380285 3.832198 -1.635900 42 1 0 -3.233633 4.391855 0.512429 43 1 0 3.045815 1.847647 0.984644 44 1 0 7.593755 1.303464 -1.285490 45 1 0 5.414922 -1.471039 2.166419 46 1 0 -6.695896 -1.068090 2.693225 47 1 0 -1.148320 1.644121 0.828512 48 1 0 -2.263618 0.302659 1.253504 49 1 0 3.655438 -0.380794 1.044461 50 1 0 -5.355165 0.831910 -2.052121 51 1 0 -2.298253 1.771915 -1.420447 52 1 0 2.815873 0.748620 -0.991188 53 1 0 -5.843284 2.602900 0.083741 54 1 0 -3.731367 2.369471 1.186039 55 1 0 4.490351 2.602111 -0.962503 56 1 0 6.508240 2.254288 0.554360 57 1 0 7.300851 -0.214642 0.489273 58 1 0 -6.781214 -0.710291 -2.064004 59 1 0 -8.309388 -2.352899 -0.988355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1900924 0.0364498 0.0349320 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.1939102911 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -2731.22313729 A.U. after 9 cycles Convg = 0.5950D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000660764 RMS 0.000065347 Step number 58 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.24D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00180 0.00264 0.00347 0.00457 0.00606 Eigenvalues --- 0.00642 0.00697 0.00772 0.01052 0.01194 Eigenvalues --- 0.01223 0.01273 0.01430 0.01471 0.01524 Eigenvalues --- 0.01853 0.02041 0.02384 0.02440 0.02603 Eigenvalues --- 0.02632 0.02669 0.02679 0.02758 0.02801 Eigenvalues --- 0.02862 0.03341 0.03417 0.03567 0.03625 Eigenvalues --- 0.03637 0.03883 0.04419 0.04572 0.04744 Eigenvalues --- 0.04888 0.04956 0.05154 0.05337 0.05406 Eigenvalues --- 0.05531 0.05598 0.05724 0.05750 0.05815 Eigenvalues --- 0.05888 0.06068 0.06322 0.06389 0.06674 Eigenvalues --- 0.06772 0.06920 0.07100 0.07355 0.07676 Eigenvalues --- 0.07724 0.07881 0.08358 0.08641 0.09974 Eigenvalues --- 0.10696 0.11599 0.11667 0.12343 0.12630 Eigenvalues --- 0.13859 0.14857 0.15153 0.15377 0.15513 Eigenvalues --- 0.15781 0.15890 0.15963 0.16005 0.16026 Eigenvalues --- 0.16073 0.16195 0.16314 0.16443 0.16583 Eigenvalues --- 0.16786 0.16929 0.17095 0.17512 0.17635 Eigenvalues --- 0.18286 0.18847 0.19554 0.19869 0.20568 Eigenvalues --- 0.21344 0.21415 0.21753 0.22215 0.22430 Eigenvalues --- 0.23173 0.23430 0.24456 0.24631 0.24856 Eigenvalues --- 0.24981 0.25163 0.25423 0.25799 0.25996 Eigenvalues --- 0.26465 0.26604 0.27011 0.27528 0.28046 Eigenvalues --- 0.28097 0.28738 0.29871 0.31136 0.33649 Eigenvalues --- 0.33892 0.33956 0.34177 0.34281 0.34349 Eigenvalues --- 0.34431 0.34451 0.34462 0.34696 0.35019 Eigenvalues --- 0.36570 0.37284 0.37564 0.37986 0.38945 Eigenvalues --- 0.39308 0.40893 0.41262 0.41691 0.42298 Eigenvalues --- 0.42714 0.45226 0.48205 0.48499 0.49149 Eigenvalues --- 0.50682 0.51118 0.51210 0.51442 0.51823 Eigenvalues --- 0.51895 0.53572 0.53983 0.54812 0.55624 Eigenvalues --- 0.57339 0.60549 0.61037 0.62318 0.64318 Eigenvalues --- 0.67088 0.70813 0.72937 0.78886 0.79938 Eigenvalues --- 0.85530 0.89826 0.92358 0.94293 0.94801 Eigenvalues --- 0.96240 0.97017 0.99824 1.01277 1.05715 Eigenvalues --- 1.265901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.240 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.81160 -0.47902 -0.48837 0.03357 0.03327 DIIS coeff's: 0.14285 -0.00345 -0.00363 -0.06802 -0.01834 DIIS coeff's: 0.07517 -0.02683 -0.02666 -0.00714 0.05687 DIIS coeff's: -0.03188 Cosine: 0.820 > 0.500 Length: 1.406 GDIIS step was calculated using 16 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.00437552 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08923 -0.00066 -0.00096 -0.00051 -0.00146 3.08777 R2 3.01132 0.00009 0.00011 0.00011 0.00022 3.01154 R3 3.01565 0.00017 0.00036 0.00005 0.00041 3.01606 R4 2.80529 0.00000 0.00009 -0.00003 0.00006 2.80534 R5 3.11278 -0.00022 0.00070 -0.00022 0.00048 3.11326 R6 3.04255 0.00036 -0.00027 0.00012 -0.00016 3.04239 R7 2.98045 0.00002 0.00044 -0.00001 0.00044 2.98089 R8 2.79054 -0.00002 -0.00013 0.00000 -0.00012 2.79041 R9 2.74139 0.00015 0.00019 0.00011 0.00030 2.74169 R10 2.68723 0.00010 0.00024 0.00020 0.00044 2.68767 R11 1.86709 0.00004 -0.00015 0.00006 -0.00010 1.86699 R12 1.88655 0.00002 0.00020 -0.00012 0.00008 1.88662 R13 2.69654 -0.00003 -0.00036 0.00004 -0.00032 2.69622 R14 1.85168 0.00002 0.00014 -0.00007 0.00007 1.85175 R15 2.67369 0.00002 -0.00015 0.00012 -0.00003 2.67366 R16 1.84619 -0.00002 -0.00003 -0.00001 -0.00004 1.84614 R17 2.69872 -0.00003 -0.00022 -0.00006 -0.00028 2.69844 R18 1.83204 -0.00001 0.00002 -0.00001 0.00000 1.83205 R19 2.67541 -0.00006 -0.00010 -0.00026 -0.00036 2.67504 R20 1.84575 0.00003 0.00015 0.00001 0.00016 1.84591 R21 2.71493 0.00004 0.00007 0.00005 0.00012 2.71505 R22 1.83292 0.00000 -0.00001 0.00001 0.00000 1.83293 R23 2.54050 0.00045 0.00040 0.00025 0.00065 2.54116 R24 1.84855 -0.00012 -0.00001 -0.00011 -0.00012 1.84842 R25 2.67555 0.00004 0.00036 0.00014 0.00050 2.67605 R26 2.69923 0.00005 0.00006 -0.00003 0.00003 2.69925 R27 2.69047 0.00006 0.00008 0.00004 0.00013 2.69061 R28 2.71408 -0.00003 -0.00008 -0.00004 -0.00012 2.71395 R29 2.27612 -0.00005 -0.00003 -0.00004 -0.00007 2.27606 R30 2.31243 0.00003 -0.00008 -0.00001 -0.00009 2.31234 R31 2.30240 -0.00002 -0.00006 0.00002 -0.00004 2.30237 R32 2.77683 -0.00004 -0.00046 -0.00015 -0.00061 2.77622 R33 2.64493 -0.00003 0.00020 -0.00001 0.00019 2.64512 R34 2.61464 -0.00002 -0.00004 0.00001 -0.00003 2.61460 R35 2.60541 -0.00007 0.00002 -0.00004 -0.00002 2.60539 R36 2.67317 0.00000 0.00008 -0.00004 0.00004 2.67321 R37 1.91682 -0.00004 0.00001 -0.00004 -0.00004 1.91678 R38 2.85943 -0.00002 -0.00016 -0.00013 -0.00028 2.85915 R39 2.06777 -0.00001 -0.00005 0.00000 -0.00005 2.06772 R40 2.06737 0.00001 0.00004 0.00002 0.00006 2.06743 R41 2.89699 -0.00002 0.00018 -0.00005 0.00013 2.89712 R42 2.06574 -0.00004 -0.00008 0.00001 -0.00007 2.06567 R43 2.92153 0.00000 0.00007 0.00008 0.00016 2.92168 R44 2.06760 -0.00000 0.00007 -0.00002 0.00006 2.06766 R45 2.90594 -0.00001 -0.00017 -0.00002 -0.00019 2.90576 R46 2.07646 -0.00001 -0.00001 0.00003 0.00003 2.07648 R47 2.91020 -0.00000 0.00025 -0.00011 0.00014 2.91033 R48 2.05687 -0.00004 -0.00001 -0.00001 -0.00002 2.05685 R49 2.92610 0.00000 -0.00000 -0.00010 -0.00010 2.92599 R50 2.07271 0.00002 0.00003 -0.00001 0.00002 2.07273 R51 2.06079 -0.00002 0.00002 0.00002 0.00004 2.06083 R52 2.90382 -0.00003 0.00024 -0.00021 0.00003 2.90385 R53 2.07693 -0.00001 0.00002 -0.00001 0.00002 2.07695 R54 2.91043 0.00002 -0.00006 0.00000 -0.00007 2.91037 R55 2.06840 -0.00001 -0.00003 -0.00002 -0.00005 2.06835 R56 2.91739 -0.00010 -0.00027 -0.00010 -0.00037 2.91702 R57 2.07404 -0.00000 0.00002 0.00002 0.00005 2.07409 R58 2.74982 -0.00006 0.00008 -0.00008 -0.00000 2.74982 R59 2.54962 -0.00000 -0.00002 0.00001 -0.00001 2.54961 R60 2.04946 -0.00004 -0.00001 -0.00005 -0.00006 2.04940 R61 2.04404 -0.00003 -0.00001 -0.00004 -0.00005 2.04400 A1 1.72793 -0.00001 -0.00013 -0.00013 -0.00026 1.72767 A2 1.82234 -0.00018 0.00039 -0.00011 0.00027 1.82262 A3 1.97626 0.00013 0.00048 -0.00001 0.00047 1.97673 A4 1.89450 0.00016 0.00065 0.00030 0.00095 1.89545 A5 2.01551 -0.00005 -0.00004 -0.00004 -0.00008 2.01544 A6 1.99946 -0.00006 -0.00115 -0.00002 -0.00116 1.99830 A7 1.82912 0.00023 0.00058 0.00037 0.00095 1.83007 A8 1.78705 0.00003 -0.00033 -0.00009 -0.00042 1.78664 A9 1.93612 -0.00024 -0.00020 -0.00042 -0.00063 1.93549 A10 1.87466 -0.00010 -0.00100 -0.00019 -0.00119 1.87348 A11 1.94917 0.00004 0.00079 0.00017 0.00096 1.95012 A12 2.06719 0.00006 0.00013 0.00017 0.00031 2.06750 A13 2.18596 -0.00024 0.00018 0.00078 0.00097 2.18693 A14 2.10423 -0.00003 -0.00060 -0.00001 -0.00061 2.10362 A15 2.26639 -0.00000 -0.00097 -0.00060 -0.00157 2.26482 A16 1.98410 -0.00006 -0.00030 -0.00006 -0.00036 1.98374 A17 1.93419 -0.00002 0.00031 -0.00056 -0.00026 1.93393 A18 1.87773 0.00006 -0.00012 0.00005 -0.00007 1.87766 A19 1.84116 0.00008 0.00004 0.00023 0.00027 1.84143 A20 1.89138 -0.00000 0.00009 -0.00001 0.00009 1.89147 A21 1.92069 -0.00001 0.00068 -0.00037 0.00031 1.92100 A22 1.90476 0.00000 -0.00012 0.00009 -0.00003 1.90473 A23 1.88489 0.00001 -0.00010 0.00009 -0.00002 1.88487 A24 1.94050 0.00000 -0.00051 -0.00015 -0.00066 1.93983 A25 2.00311 -0.00003 0.00035 0.00015 0.00053 2.00364 A26 2.08076 0.00003 -0.00014 -0.00001 -0.00015 2.08061 A27 2.08933 -0.00001 0.00006 0.00004 0.00010 2.08944 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0.00039 0.00014 0.00053 0.73533 D142 0.77444 0.00001 0.00024 0.00031 0.00055 0.77499 D143 -1.49040 -0.00000 -0.00002 0.00053 0.00050 -1.48990 D144 2.76997 0.00000 0.00033 0.00030 0.00063 2.77060 D145 2.88752 0.00000 0.00034 0.00018 0.00051 2.88803 D146 0.62267 -0.00001 0.00007 0.00039 0.00047 0.62314 D147 -1.40014 0.00000 0.00042 0.00017 0.00059 -1.39955 D148 0.25032 0.00002 -0.00058 0.00067 0.00009 0.25041 D149 -2.97270 0.00001 -0.00084 0.00062 -0.00023 -2.97292 D150 2.52705 0.00002 -0.00050 0.00041 -0.00008 2.52697 D151 -0.69597 0.00001 -0.00075 0.00035 -0.00040 -0.69637 D152 -1.70572 0.00001 -0.00072 0.00058 -0.00015 -1.70587 D153 1.35445 -0.00000 -0.00098 0.00052 -0.00046 1.35398 D154 3.14091 -0.00001 0.00032 -0.00029 0.00003 3.14094 D155 -0.00967 0.00000 0.00060 -0.00014 0.00046 -0.00921 D156 -0.00271 -0.00001 0.00031 -0.00022 0.00009 -0.00262 D157 3.12989 0.00000 0.00060 -0.00007 0.00052 3.13041 D158 -0.01919 0.00001 0.00002 0.00012 0.00013 -0.01905 D159 3.13169 -0.00000 -0.00028 -0.00003 -0.00031 3.13137 D160 3.12974 0.00001 0.00007 0.00012 0.00019 3.12993 D161 -0.00257 -0.00000 -0.00022 -0.00004 -0.00026 -0.00283 Item Value Threshold Converged? Maximum Force 0.000661 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.017182 0.010000 NO RMS Displacement 0.004375 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.510719 -0.509123 0.288696 2 15 0 2.276187 -2.180647 -1.318905 3 8 0 1.245434 -0.911887 -1.114106 4 8 0 -0.917973 -0.100289 -0.286951 5 8 0 3.500588 -1.883677 -0.316587 6 8 0 0.366850 -1.891435 1.073445 7 8 0 2.804880 -1.952743 -2.787509 8 8 0 4.343980 0.210952 -2.218180 9 8 0 -5.045089 3.122040 -1.772067 10 8 0 -3.021983 3.765272 -0.205162 11 8 0 4.004929 2.038186 0.984929 12 8 0 6.636810 1.389586 -1.363219 13 8 0 5.641646 -0.798040 2.855363 14 8 0 -3.720676 0.350430 -0.877422 15 8 0 5.461999 -0.953524 0.201587 16 8 0 1.224399 0.553824 1.040103 17 8 0 1.607808 -3.458650 -1.002056 18 8 0 6.662292 1.198989 2.820673 19 8 0 -5.138334 0.617371 1.777495 20 8 0 -8.358421 -2.623979 1.703551 21 7 0 -5.971262 -0.006336 -0.281962 22 7 0 -6.750666 -0.997755 1.682708 23 6 0 -1.763090 0.833419 0.433397 24 6 0 4.078521 -0.643342 0.071180 25 6 0 -5.034608 0.862305 -1.007520 26 6 0 -2.798428 1.382233 -0.523699 27 6 0 3.881958 0.522555 -0.904738 28 6 0 -5.007461 2.349887 -0.587102 29 6 0 -3.631602 2.511663 0.104478 30 6 0 4.572751 1.748572 -0.279011 31 6 0 6.062575 1.451586 -0.047682 32 6 0 6.276086 0.120724 0.697386 33 6 0 6.191748 0.259161 2.232472 34 6 0 -5.892101 -0.081381 1.113520 35 6 0 -7.666156 -1.867688 1.045374 36 6 0 -6.820732 -0.839794 -0.987702 37 6 0 -7.649672 -1.729406 -0.403086 38 1 0 0.494502 -2.687038 0.501778 39 1 0 3.450357 -1.191725 -2.817939 40 1 0 5.318815 0.310476 -2.220420 41 1 0 -4.379401 3.825932 -1.646370 42 1 0 -3.235927 4.392231 0.502677 43 1 0 3.046815 1.848315 0.973343 44 1 0 7.598904 1.293701 -1.285944 45 1 0 5.411092 -1.462794 2.175869 46 1 0 -6.707344 -1.057448 2.694338 47 1 0 -1.147440 1.649390 0.823802 48 1 0 -2.259523 0.306748 1.253815 49 1 0 3.653235 -0.378639 1.042751 50 1 0 -5.351460 0.824187 -2.054103 51 1 0 -2.301124 1.766677 -1.424985 52 1 0 2.820461 0.743771 -0.999547 53 1 0 -5.843964 2.602407 0.075890 54 1 0 -3.733275 2.370751 1.181088 55 1 0 4.495307 2.596328 -0.974190 56 1 0 6.510503 2.253945 0.546931 57 1 0 7.301289 -0.215721 0.496374 58 1 0 -6.776459 -0.719839 -2.064634 59 1 0 -8.307295 -2.358822 -0.987298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1901836 0.0364271 0.0349151 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5028.9613436413 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -2731.22314028 A.U. after 9 cycles Convg = 0.5702D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000391443 RMS 0.000047368 Step number 59 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 3.37D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00165 0.00288 0.00340 0.00463 0.00570 Eigenvalues --- 0.00648 0.00693 0.00774 0.01046 0.01190 Eigenvalues --- 0.01227 0.01264 0.01363 0.01467 0.01539 Eigenvalues --- 0.01873 0.02035 0.02288 0.02452 0.02584 Eigenvalues --- 0.02610 0.02658 0.02679 0.02757 0.02794 Eigenvalues --- 0.02853 0.03343 0.03417 0.03596 0.03624 Eigenvalues --- 0.03636 0.03909 0.04414 0.04610 0.04726 Eigenvalues --- 0.04898 0.04960 0.05158 0.05370 0.05408 Eigenvalues --- 0.05547 0.05597 0.05723 0.05754 0.05816 Eigenvalues --- 0.05884 0.06060 0.06315 0.06390 0.06676 Eigenvalues --- 0.06778 0.06934 0.07104 0.07371 0.07673 Eigenvalues --- 0.07729 0.07892 0.08316 0.08649 0.09987 Eigenvalues --- 0.10690 0.11616 0.11670 0.12294 0.12637 Eigenvalues --- 0.13879 0.14910 0.15251 0.15389 0.15542 Eigenvalues --- 0.15760 0.15834 0.15952 0.16004 0.16025 Eigenvalues --- 0.16071 0.16195 0.16329 0.16453 0.16579 Eigenvalues --- 0.16810 0.16875 0.17030 0.17526 0.17783 Eigenvalues --- 0.18365 0.18882 0.19838 0.19917 0.20278 Eigenvalues --- 0.21269 0.21361 0.21442 0.22213 0.22422 Eigenvalues --- 0.23097 0.23434 0.24228 0.24590 0.24831 Eigenvalues --- 0.24901 0.25110 0.25501 0.25739 0.26038 Eigenvalues --- 0.26495 0.26673 0.27142 0.27557 0.28075 Eigenvalues --- 0.28289 0.28713 0.29952 0.30978 0.33653 Eigenvalues --- 0.33886 0.33950 0.34137 0.34277 0.34347 Eigenvalues --- 0.34432 0.34435 0.34466 0.34713 0.35053 Eigenvalues --- 0.36505 0.36879 0.37487 0.37993 0.38955 Eigenvalues --- 0.39127 0.41091 0.41282 0.41904 0.42469 Eigenvalues --- 0.42789 0.45009 0.48157 0.48495 0.48789 Eigenvalues --- 0.50547 0.51111 0.51214 0.51449 0.51733 Eigenvalues --- 0.51913 0.53570 0.53927 0.54698 0.55349 Eigenvalues --- 0.57355 0.60274 0.61037 0.61709 0.64194 Eigenvalues --- 0.65000 0.71239 0.72329 0.77714 0.79830 Eigenvalues --- 0.81596 0.86004 0.91787 0.94230 0.94797 Eigenvalues --- 0.95965 0.97082 0.99603 1.00907 1.03380 Eigenvalues --- 1.284461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.333 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.63227 -0.41656 -0.68721 0.35242 0.23403 DIIS coeff's: -0.08083 0.04528 -0.10129 0.03661 -0.00870 DIIS coeff's: 0.00562 -0.00110 -0.00090 -0.01475 0.00512 Cosine: 0.938 > 0.500 Length: 1.329 GDIIS step was calculated using 15 of the last 59 vectors. Iteration 1 RMS(Cart)= 0.00362683 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08777 -0.00038 -0.00092 -0.00026 -0.00118 3.08659 R2 3.01154 0.00004 0.00017 0.00004 0.00021 3.01174 R3 3.01606 0.00008 0.00028 0.00005 0.00033 3.01639 R4 2.80534 -0.00003 -0.00001 -0.00003 -0.00003 2.80531 R5 3.11326 -0.00025 -0.00002 -0.00015 -0.00017 3.11309 R6 3.04239 0.00039 0.00037 0.00018 0.00054 3.04294 R7 2.98089 -0.00008 0.00016 -0.00004 0.00011 2.98100 R8 2.79041 0.00002 -0.00008 0.00004 -0.00004 2.79037 R9 2.74169 0.00009 0.00031 0.00006 0.00037 2.74206 R10 2.68767 0.00011 0.00024 0.00013 0.00037 2.68803 R11 1.86699 0.00002 -0.00000 -0.00001 -0.00001 1.86698 R12 1.88662 -0.00005 0.00001 -0.00012 -0.00011 1.88651 R13 2.69622 0.00000 -0.00017 -0.00002 -0.00018 2.69603 R14 1.85175 -0.00001 0.00001 -0.00005 -0.00004 1.85171 R15 2.67366 0.00005 0.00003 0.00007 0.00010 2.67377 R16 1.84614 -0.00001 -0.00004 -0.00000 -0.00004 1.84610 R17 2.69844 0.00002 -0.00011 0.00005 -0.00006 2.69838 R18 1.83205 -0.00001 -0.00002 0.00000 -0.00002 1.83203 R19 2.67504 0.00005 -0.00027 0.00021 -0.00006 2.67499 R20 1.84591 0.00001 0.00022 -0.00011 0.00011 1.84603 R21 2.71505 -0.00001 0.00013 -0.00009 0.00005 2.71510 R22 1.83293 -0.00000 0.00000 -0.00002 -0.00001 1.83291 R23 2.54116 0.00022 0.00059 0.00009 0.00068 2.54183 R24 1.84842 -0.00008 -0.00017 -0.00003 -0.00020 1.84822 R25 2.67605 0.00001 0.00025 0.00007 0.00031 2.67637 R26 2.69925 0.00002 0.00011 -0.00006 0.00004 2.69930 R27 2.69061 -0.00001 0.00015 -0.00007 0.00008 2.69069 R28 2.71395 -0.00001 -0.00010 -0.00002 -0.00012 2.71383 R29 2.27606 -0.00002 -0.00006 -0.00000 -0.00007 2.27599 R30 2.31234 0.00004 0.00002 0.00000 0.00002 2.31236 R31 2.30237 0.00001 -0.00002 0.00003 0.00001 2.30238 R32 2.77622 0.00001 -0.00029 -0.00004 -0.00033 2.77589 R33 2.64512 -0.00004 -0.00000 -0.00002 -0.00002 2.64510 R34 2.61460 -0.00000 -0.00004 0.00003 -0.00001 2.61460 R35 2.60539 -0.00005 -0.00010 -0.00001 -0.00011 2.60528 R36 2.67321 -0.00001 0.00001 -0.00001 -0.00000 2.67321 R37 1.91678 -0.00003 -0.00007 -0.00000 -0.00007 1.91670 R38 2.85915 0.00003 -0.00023 0.00021 -0.00001 2.85913 R39 2.06772 -0.00001 -0.00003 -0.00001 -0.00004 2.06767 R40 2.06743 -0.00000 0.00003 -0.00002 0.00001 2.06744 R41 2.89712 -0.00002 0.00009 -0.00015 -0.00007 2.89706 R42 2.06567 -0.00003 -0.00010 0.00001 -0.00009 2.06559 R43 2.92168 -0.00000 -0.00002 0.00002 0.00000 2.92168 R44 2.06766 -0.00001 0.00002 -0.00002 -0.00000 2.06766 R45 2.90576 0.00001 -0.00006 0.00005 -0.00001 2.90574 R46 2.07648 -0.00000 -0.00002 0.00001 -0.00000 2.07648 R47 2.91033 0.00000 0.00033 -0.00015 0.00017 2.91050 R48 2.05685 -0.00002 -0.00007 -0.00002 -0.00010 2.05676 R49 2.92599 0.00002 -0.00008 0.00005 -0.00003 2.92596 R50 2.07273 -0.00001 0.00004 -0.00006 -0.00002 2.07271 R51 2.06083 -0.00001 -0.00001 0.00001 0.00001 2.06084 R52 2.90385 -0.00006 -0.00005 -0.00007 -0.00012 2.90373 R53 2.07695 -0.00000 -0.00001 0.00002 0.00001 2.07695 R54 2.91037 0.00003 0.00005 0.00009 0.00015 2.91051 R55 2.06835 -0.00000 -0.00005 0.00003 -0.00002 2.06833 R56 2.91702 -0.00005 -0.00034 -0.00003 -0.00036 2.91666 R57 2.07409 -0.00001 0.00000 -0.00002 -0.00002 2.07408 R58 2.74982 -0.00006 -0.00010 -0.00003 -0.00014 2.74968 R59 2.54961 -0.00000 -0.00000 0.00001 0.00001 2.54962 R60 2.04940 -0.00002 -0.00009 0.00001 -0.00008 2.04932 R61 2.04400 -0.00002 -0.00008 0.00001 -0.00007 2.04393 A1 1.72767 0.00002 -0.00027 0.00018 -0.00009 1.72758 A2 1.82262 -0.00015 0.00002 -0.00011 -0.00008 1.82253 A3 1.97673 0.00008 0.00037 0.00009 0.00045 1.97718 A4 1.89545 0.00008 0.00100 -0.00024 0.00076 1.89622 A5 2.01544 -0.00002 -0.00009 0.00015 0.00006 2.01550 A6 1.99830 -0.00001 -0.00090 -0.00006 -0.00097 1.99734 A7 1.83007 0.00017 0.00069 0.00010 0.00080 1.83086 A8 1.78664 0.00001 -0.00019 0.00003 -0.00016 1.78648 A9 1.93549 -0.00015 -0.00072 0.00018 -0.00053 1.93496 A10 1.87348 -0.00004 -0.00053 -0.00026 -0.00080 1.87268 A11 1.95012 0.00002 0.00047 0.00009 0.00056 1.95068 A12 2.06750 0.00002 0.00029 -0.00013 0.00016 2.06766 A13 2.18693 -0.00012 0.00050 0.00021 0.00071 2.18764 A14 2.10362 -0.00001 -0.00042 -0.00006 -0.00047 2.10315 A15 2.26482 0.00016 -0.00084 0.00012 -0.00072 2.26411 A16 1.98374 -0.00006 -0.00033 -0.00028 -0.00061 1.98313 A17 1.93393 0.00001 0.00009 -0.00048 -0.00039 1.93354 A18 1.87766 0.00006 0.00030 -0.00027 0.00002 1.87768 A19 1.84143 0.00003 0.00024 -0.00021 0.00003 1.84145 A20 1.89147 -0.00001 0.00004 0.00002 0.00006 1.89153 A21 1.92100 0.00003 0.00020 0.00015 0.00035 1.92134 A22 1.90473 0.00001 -0.00010 0.00009 -0.00001 1.90472 A23 1.88487 -0.00001 -0.00003 -0.00003 -0.00006 1.88481 A24 1.93983 0.00002 -0.00027 -0.00001 -0.00028 1.93956 A25 2.00364 -0.00002 -0.00025 0.00008 -0.00018 2.00347 A26 2.08061 0.00003 0.00006 -0.00008 -0.00002 2.08059 A27 2.08944 -0.00002 -0.00004 0.00003 -0.00001 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0.00054 0.00033 0.00087 2.75889 D141 0.73533 -0.00000 0.00053 0.00019 0.00072 0.73605 D142 0.77499 0.00002 0.00048 0.00035 0.00083 0.77583 D143 -1.48990 0.00001 0.00040 0.00025 0.00065 -1.48925 D144 2.77060 0.00000 0.00039 0.00011 0.00050 2.77110 D145 2.88803 0.00001 0.00058 0.00037 0.00095 2.88898 D146 0.62314 0.00000 0.00050 0.00027 0.00077 0.62391 D147 -1.39955 -0.00001 0.00049 0.00013 0.00061 -1.39893 D148 0.25041 -0.00001 0.00054 0.00011 0.00065 0.25106 D149 -2.97292 -0.00001 0.00055 0.00003 0.00058 -2.97234 D150 2.52697 0.00000 0.00045 0.00017 0.00061 2.52758 D151 -0.69637 0.00001 0.00045 0.00009 0.00054 -0.69582 D152 -1.70587 0.00000 0.00038 0.00027 0.00066 -1.70521 D153 1.35398 0.00001 0.00038 0.00020 0.00059 1.35457 D154 3.14094 -0.00001 -0.00023 -0.00011 -0.00033 3.14061 D155 -0.00921 -0.00000 0.00014 -0.00016 -0.00002 -0.00924 D156 -0.00262 -0.00001 -0.00022 -0.00016 -0.00039 -0.00301 D157 3.13041 -0.00001 0.00014 -0.00022 -0.00008 3.13034 D158 -0.01905 0.00000 0.00018 -0.00002 0.00016 -0.01890 D159 3.13137 0.00000 -0.00019 0.00003 -0.00016 3.13121 D160 3.12993 0.00000 0.00017 0.00001 0.00018 3.13011 D161 -0.00283 -0.00000 -0.00021 0.00007 -0.00014 -0.00297 Item Value Threshold Converged? Maximum Force 0.000391 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.016998 0.010000 NO RMS Displacement 0.003632 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.512514 -0.502540 0.287230 2 15 0 2.274146 -2.177390 -1.320944 3 8 0 1.246552 -0.906389 -1.114887 4 8 0 -0.916585 -0.094797 -0.288488 5 8 0 3.501243 -1.884196 -0.320353 6 8 0 0.370501 -1.884107 1.073979 7 8 0 2.802160 -1.949912 -2.789921 8 8 0 4.346002 0.211891 -2.217806 9 8 0 -5.049185 3.120518 -1.771058 10 8 0 -3.026699 3.766776 -0.203963 11 8 0 4.007922 2.035682 0.987515 12 8 0 6.639631 1.387406 -1.361165 13 8 0 5.641332 -0.805076 2.854186 14 8 0 -3.721262 0.350463 -0.874509 15 8 0 5.462976 -0.955973 0.199912 16 8 0 1.225813 0.561186 1.037863 17 8 0 1.602294 -3.453576 -1.004221 18 8 0 6.662319 1.191976 2.823172 19 8 0 -5.141568 0.616579 1.778768 20 8 0 -8.357357 -2.628910 1.702525 21 7 0 -5.971853 -0.008571 -0.281294 22 7 0 -6.751868 -1.000459 1.682855 23 6 0 -1.762585 0.837517 0.433021 24 6 0 4.079647 -0.644693 0.070073 25 6 0 -5.035735 0.861042 -1.006027 26 6 0 -2.800202 1.384074 -0.522888 27 6 0 3.884267 0.522739 -0.904190 28 6 0 -5.010406 2.348720 -0.585833 29 6 0 -3.634688 2.512381 0.105552 30 6 0 4.575928 1.747441 -0.276623 31 6 0 6.065415 1.448881 -0.045568 32 6 0 6.277423 0.116853 0.698004 33 6 0 6.192131 0.253236 2.233028 34 6 0 -5.893983 -0.083157 1.114275 35 6 0 -7.665327 -1.871998 1.044802 36 6 0 -6.819041 -0.843787 -0.987689 37 6 0 -7.647182 -1.734526 -0.403643 38 1 0 0.493580 -2.680042 0.501777 39 1 0 3.449371 -1.190432 -2.820075 40 1 0 5.320996 0.309661 -2.219727 41 1 0 -4.384418 3.825303 -1.645668 42 1 0 -3.241301 4.393385 0.503971 43 1 0 3.049655 1.846289 0.975777 44 1 0 7.601906 1.293398 -1.283945 45 1 0 5.411078 -1.468656 2.173597 46 1 0 -6.709757 -1.059530 2.694534 47 1 0 -1.147773 1.654595 0.822367 48 1 0 -2.256916 0.310027 1.254189 49 1 0 3.654545 -0.381635 1.042118 50 1 0 -5.351570 0.822579 -2.052904 51 1 0 -2.304849 1.768893 -1.425084 52 1 0 2.823116 0.745430 -0.998836 53 1 0 -5.847196 2.600410 0.077094 54 1 0 -3.736100 2.371128 1.182147 55 1 0 4.499239 2.596112 -0.970774 56 1 0 6.514155 2.250151 0.549879 57 1 0 7.302473 -0.220111 0.497126 58 1 0 -6.773701 -0.724283 -2.064583 59 1 0 -8.303100 -2.365194 -0.988358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1902426 0.0364146 0.0349072 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5028.8660381020 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -2731.22314255 A.U. after 8 cycles Convg = 0.7134D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000181065 RMS 0.000021324 Step number 60 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.10D+00 RLast= 1.97D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00172 0.00265 0.00328 0.00465 0.00596 Eigenvalues --- 0.00649 0.00694 0.00765 0.00991 0.01094 Eigenvalues --- 0.01225 0.01263 0.01364 0.01475 0.01545 Eigenvalues --- 0.01847 0.02050 0.02217 0.02466 0.02565 Eigenvalues --- 0.02607 0.02649 0.02682 0.02756 0.02789 Eigenvalues --- 0.02840 0.03362 0.03434 0.03574 0.03637 Eigenvalues --- 0.03654 0.03927 0.04420 0.04611 0.04750 Eigenvalues --- 0.04896 0.04955 0.05165 0.05382 0.05419 Eigenvalues --- 0.05534 0.05606 0.05755 0.05773 0.05815 Eigenvalues --- 0.05894 0.06070 0.06340 0.06400 0.06669 Eigenvalues --- 0.06781 0.06963 0.07123 0.07368 0.07692 Eigenvalues --- 0.07738 0.07925 0.08321 0.08650 0.09788 Eigenvalues --- 0.10702 0.11625 0.11666 0.12277 0.12684 Eigenvalues --- 0.13968 0.14819 0.15070 0.15388 0.15597 Eigenvalues --- 0.15740 0.15853 0.15948 0.16004 0.16027 Eigenvalues --- 0.16092 0.16206 0.16364 0.16414 0.16556 Eigenvalues --- 0.16782 0.16916 0.17080 0.17522 0.17800 Eigenvalues --- 0.18360 0.19005 0.19679 0.19918 0.20437 Eigenvalues --- 0.21366 0.21407 0.21956 0.22366 0.22420 Eigenvalues --- 0.23301 0.23566 0.23812 0.24579 0.24835 Eigenvalues --- 0.24919 0.25085 0.25531 0.25833 0.26036 Eigenvalues --- 0.26479 0.26606 0.26726 0.27480 0.28053 Eigenvalues --- 0.28116 0.28655 0.29888 0.30949 0.33649 Eigenvalues --- 0.33906 0.33953 0.34153 0.34279 0.34353 Eigenvalues --- 0.34425 0.34434 0.34461 0.34720 0.35043 Eigenvalues --- 0.36430 0.36970 0.37493 0.38154 0.39041 Eigenvalues --- 0.39346 0.41110 0.41313 0.41831 0.42709 Eigenvalues --- 0.42981 0.44793 0.47674 0.48352 0.48505 Eigenvalues --- 0.49875 0.51113 0.51219 0.51425 0.51573 Eigenvalues --- 0.51953 0.52213 0.53823 0.54776 0.55369 Eigenvalues --- 0.57362 0.60479 0.60908 0.61040 0.64115 Eigenvalues --- 0.65425 0.71293 0.72514 0.75664 0.79503 Eigenvalues --- 0.80162 0.86308 0.91894 0.94223 0.94835 Eigenvalues --- 0.95929 0.97125 0.99204 1.00597 1.02941 Eigenvalues --- 1.255441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.494 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.26536 -0.04705 -0.48197 0.21377 -0.00838 DIIS coeff's: 0.10456 0.00102 -0.05279 -0.02289 0.02786 DIIS coeff's: 0.00176 0.00342 -0.00769 0.00509 -0.00331 DIIS coeff's: 0.00125 Cosine: 0.961 > 0.500 Length: 1.127 GDIIS step was calculated using 16 of the last 60 vectors. Iteration 1 RMS(Cart)= 0.00197071 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08659 -0.00005 -0.00023 -0.00000 -0.00024 3.08635 R2 3.01174 -0.00002 0.00008 0.00001 0.00009 3.01183 R3 3.01639 0.00003 0.00001 0.00005 0.00006 3.01645 R4 2.80531 -0.00003 -0.00003 -0.00003 -0.00006 2.80525 R5 3.11309 -0.00018 -0.00033 -0.00015 -0.00049 3.11261 R6 3.04294 0.00016 0.00027 0.00012 0.00038 3.04332 R7 2.98100 -0.00006 -0.00002 -0.00001 -0.00003 2.98097 R8 2.79037 0.00003 0.00004 0.00004 0.00008 2.79045 R9 2.74206 0.00002 0.00011 0.00004 0.00015 2.74221 R10 2.68803 0.00002 0.00011 0.00004 0.00015 2.68819 R11 1.86698 0.00002 0.00010 0.00004 0.00014 1.86713 R12 1.88651 -0.00006 -0.00007 -0.00004 -0.00011 1.88641 R13 2.69603 0.00005 -0.00002 0.00009 0.00007 2.69610 R14 1.85171 -0.00003 -0.00005 -0.00003 -0.00008 1.85163 R15 2.67377 0.00004 0.00006 0.00004 0.00011 2.67388 R16 1.84610 0.00000 -0.00002 0.00002 -0.00001 1.84609 R17 2.69838 0.00001 0.00001 -0.00000 0.00000 2.69838 R18 1.83203 -0.00000 -0.00002 0.00002 -0.00000 1.83203 R19 2.67499 0.00002 -0.00005 0.00009 0.00004 2.67502 R20 1.84603 0.00000 0.00003 -0.00005 -0.00002 1.84601 R21 2.71510 -0.00004 0.00003 -0.00015 -0.00013 2.71497 R22 1.83291 -0.00000 0.00000 -0.00002 -0.00002 1.83290 R23 2.54183 0.00001 0.00024 -0.00000 0.00024 2.54208 R24 1.84822 0.00000 -0.00009 0.00004 -0.00006 1.84817 R25 2.67637 -0.00002 0.00005 -0.00006 -0.00001 2.67636 R26 2.69930 -0.00002 0.00001 -0.00005 -0.00003 2.69926 R27 2.69069 -0.00004 0.00005 -0.00013 -0.00008 2.69061 R28 2.71383 0.00003 -0.00004 0.00007 0.00002 2.71386 R29 2.27599 -0.00002 -0.00003 -0.00001 -0.00004 2.27595 R30 2.31236 0.00001 0.00002 -0.00000 0.00002 2.31238 R31 2.30238 0.00001 0.00001 0.00000 0.00001 2.30240 R32 2.77589 0.00003 -0.00007 0.00009 0.00003 2.77592 R33 2.64510 -0.00001 -0.00004 0.00001 -0.00003 2.64508 R34 2.61460 0.00001 -0.00000 0.00001 0.00000 2.61460 R35 2.60528 -0.00000 -0.00005 0.00001 -0.00005 2.60524 R36 2.67321 -0.00001 -0.00002 0.00001 -0.00001 2.67321 R37 1.91670 0.00001 -0.00004 0.00003 -0.00001 1.91669 R38 2.85913 0.00000 -0.00002 0.00002 0.00000 2.85913 R39 2.06767 0.00000 -0.00000 -0.00000 -0.00000 2.06767 R40 2.06744 -0.00000 -0.00000 -0.00001 -0.00001 2.06742 R41 2.89706 0.00001 -0.00000 -0.00007 -0.00007 2.89698 R42 2.06559 0.00001 -0.00001 0.00003 0.00002 2.06561 R43 2.92168 0.00001 -0.00000 -0.00002 -0.00002 2.92167 R44 2.06766 -0.00000 -0.00001 0.00000 -0.00001 2.06765 R45 2.90574 -0.00000 0.00003 -0.00002 0.00000 2.90575 R46 2.07648 0.00001 0.00000 0.00001 0.00001 2.07649 R47 2.91050 -0.00001 0.00004 -0.00007 -0.00002 2.91048 R48 2.05676 -0.00002 -0.00001 -0.00001 -0.00002 2.05674 R49 2.92596 -0.00001 -0.00003 -0.00001 -0.00004 2.92592 R50 2.07271 -0.00001 -0.00001 -0.00002 -0.00002 2.07269 R51 2.06084 -0.00000 -0.00001 0.00001 -0.00000 2.06083 R52 2.90373 -0.00002 -0.00010 -0.00002 -0.00012 2.90361 R53 2.07695 -0.00000 -0.00001 0.00001 -0.00001 2.07695 R54 2.91051 0.00001 0.00004 0.00004 0.00008 2.91060 R55 2.06833 0.00000 -0.00001 0.00001 0.00000 2.06833 R56 2.91666 0.00001 -0.00013 0.00003 -0.00010 2.91656 R57 2.07408 -0.00001 -0.00002 -0.00001 -0.00002 2.07405 R58 2.74968 -0.00001 -0.00008 0.00002 -0.00005 2.74962 R59 2.54962 -0.00000 0.00001 0.00000 0.00001 2.54963 R60 2.04932 0.00001 -0.00004 0.00003 -0.00000 2.04931 R61 2.04393 0.00001 -0.00003 0.00003 -0.00000 2.04393 A1 1.72758 0.00004 -0.00003 0.00002 -0.00001 1.72757 A2 1.82253 -0.00006 -0.00013 0.00007 -0.00006 1.82247 A3 1.97718 0.00001 0.00003 -0.00013 -0.00009 1.97709 A4 1.89622 -0.00002 0.00015 -0.00011 0.00003 1.89625 A5 2.01550 -0.00001 -0.00003 0.00005 0.00001 2.01551 A6 1.99734 0.00003 0.00001 0.00009 0.00010 1.99743 A7 1.83086 0.00001 0.00025 0.00000 0.00025 1.83112 A8 1.78648 0.00005 0.00010 0.00003 0.00014 1.78661 A9 1.93496 -0.00007 -0.00028 0.00002 -0.00026 1.93470 A10 1.87268 -0.00001 -0.00021 -0.00011 -0.00033 1.87235 A11 1.95068 0.00002 0.00012 0.00012 0.00024 1.95092 A12 2.06766 0.00000 0.00005 -0.00007 -0.00002 2.06764 A13 2.18764 -0.00010 0.00026 -0.00001 0.00025 2.18789 A14 2.10315 -0.00001 -0.00016 -0.00008 -0.00024 2.10291 A15 2.26411 0.00006 -0.00032 -0.00002 -0.00034 2.26377 A16 1.98313 0.00001 -0.00018 0.00008 -0.00010 1.98303 A17 1.93354 0.00000 -0.00021 0.00015 -0.00005 1.93348 A18 1.87768 0.00006 0.00012 0.00014 0.00026 1.87795 A19 1.84145 0.00003 0.00005 0.00008 0.00014 1.84159 A20 1.89153 -0.00001 -0.00001 -0.00005 -0.00005 1.89147 A21 1.92134 -0.00004 -0.00002 -0.00002 -0.00005 1.92130 A22 1.90472 0.00001 0.00003 0.00001 0.00003 1.90475 A23 1.88481 -0.00000 0.00001 -0.00004 -0.00003 1.88478 A24 1.93956 0.00001 -0.00002 0.00002 0.00001 1.93957 A25 2.00347 -0.00001 -0.00006 0.00010 0.00004 2.00351 A26 2.08059 -0.00001 0.00002 -0.00002 0.00000 2.08059 A27 2.08942 0.00001 -0.00001 0.00000 -0.00001 2.08941 A28 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1.66147 -0.00000 0.00049 -0.00058 -0.00009 1.66138 D33 -0.50241 -0.00000 0.00058 -0.00068 -0.00010 -0.50252 D34 -0.61807 0.00000 -0.00037 0.00008 -0.00028 -0.61835 D35 -2.70649 0.00000 -0.00037 0.00014 -0.00023 -2.70671 D36 1.50585 0.00000 -0.00050 0.00016 -0.00034 1.50551 D37 3.03851 -0.00001 -0.00144 -0.00097 -0.00241 3.03610 D38 -1.13504 -0.00001 -0.00150 -0.00099 -0.00249 -1.13753 D39 0.96746 -0.00002 -0.00151 -0.00100 -0.00251 0.96495 D40 -3.04777 -0.00001 -0.00022 -0.00014 -0.00036 -3.04814 D41 0.01124 -0.00001 -0.00023 -0.00007 -0.00030 0.01094 D42 -2.31831 0.00002 -0.00037 0.00063 0.00026 -2.31805 D43 -0.09127 0.00000 -0.00037 0.00066 0.00029 -0.09098 D44 1.94859 0.00001 -0.00034 0.00062 0.00029 1.94888 D45 2.50081 -0.00001 0.00039 -0.00061 -0.00022 2.50059 D46 0.37811 -0.00000 0.00034 -0.00065 -0.00030 0.37781 D47 -1.67667 -0.00001 0.00035 -0.00069 -0.00034 -1.67701 D48 -3.05791 0.00000 -0.00006 -0.00052 -0.00058 -3.05849 D49 1.05168 0.00001 0.00020 -0.00017 0.00003 1.05171 D50 -1.06230 -0.00001 -0.00007 -0.00032 -0.00039 -1.06269 D51 -0.87251 -0.00001 -0.00052 0.00025 -0.00027 -0.87278 D52 1.40153 -0.00000 -0.00044 0.00028 -0.00015 1.40138 D53 -2.91007 -0.00000 -0.00037 0.00029 -0.00009 -2.91016 D54 1.16424 0.00000 0.00017 0.00003 0.00020 1.16444 D55 -0.97523 -0.00000 0.00022 -0.00010 0.00012 -0.97511 D56 -3.05172 -0.00000 0.00013 0.00002 0.00015 -3.05157 D57 -1.85973 0.00000 0.00031 -0.00003 0.00028 -1.85945 D58 2.28398 -0.00000 0.00036 -0.00016 0.00021 2.28419 D59 0.20749 -0.00000 0.00028 -0.00004 0.00024 0.20773 D60 0.09387 -0.00000 -0.00007 -0.00005 -0.00011 0.09376 D61 -3.06292 -0.00000 -0.00015 0.00002 -0.00013 -3.06305 D62 3.11662 -0.00000 -0.00021 0.00001 -0.00020 3.11642 D63 -0.04017 -0.00000 -0.00030 0.00008 -0.00022 -0.04039 D64 3.06475 0.00000 0.00005 0.00003 0.00008 3.06483 D65 -0.08376 0.00000 0.00005 0.00006 0.00011 -0.08365 D66 0.04260 0.00000 0.00019 -0.00003 0.00016 0.04276 D67 -3.10591 0.00000 0.00020 0.00000 0.00020 -3.10571 D68 -3.13724 -0.00000 0.00005 -0.00003 0.00002 -3.13722 D69 0.01948 0.00000 0.00014 -0.00009 0.00004 0.01952 D70 -0.00798 0.00000 0.00025 0.00011 0.00036 -0.00763 D71 -3.13445 0.00001 0.00034 0.00004 0.00038 -3.13407 D72 3.14152 0.00000 0.00012 0.00012 0.00025 -3.14142 D73 0.00179 0.00000 0.00013 0.00005 0.00018 0.00198 D74 0.01237 -0.00000 -0.00008 -0.00001 -0.00009 0.01228 D75 -3.12735 -0.00000 -0.00007 -0.00008 -0.00016 -3.12751 D76 1.20634 -0.00000 -0.00030 0.00001 -0.00029 1.20605 D77 -3.01736 -0.00001 -0.00034 0.00017 -0.00017 -3.01753 D78 -0.90316 -0.00000 -0.00029 0.00005 -0.00024 -0.90340 D79 -2.99336 -0.00000 -0.00037 -0.00006 -0.00044 -2.99380 D80 -0.93387 -0.00000 -0.00041 0.00009 -0.00032 -0.93419 D81 1.18032 -0.00000 -0.00036 -0.00003 -0.00039 1.17993 D82 -0.87305 -0.00000 -0.00023 -0.00009 -0.00032 -0.87338 D83 1.18644 -0.00000 -0.00027 0.00006 -0.00021 1.18623 D84 -2.98255 -0.00000 -0.00022 -0.00006 -0.00028 -2.98283 D85 -0.96181 0.00002 0.00052 0.00061 0.00113 -0.96068 D86 3.13400 0.00000 0.00045 0.00038 0.00084 3.13484 D87 1.09421 0.00001 0.00062 0.00034 0.00096 1.09517 D88 1.07910 0.00001 0.00024 0.00027 0.00051 1.07961 D89 -1.10827 -0.00001 0.00017 0.00005 0.00022 -1.10806 D90 3.13512 -0.00000 0.00034 0.00001 0.00034 3.13546 D91 -3.07934 0.00001 0.00042 0.00038 0.00080 -3.07854 D92 1.01646 -0.00001 0.00035 0.00016 0.00051 1.01697 D93 -1.02333 -0.00000 0.00052 0.00012 0.00064 -1.02269 D94 1.80272 -0.00001 0.00020 -0.00031 -0.00011 1.80261 D95 -0.22742 -0.00001 0.00023 -0.00039 -0.00016 -0.22757 D96 -2.34962 -0.00001 0.00011 -0.00034 -0.00023 -2.34985 D97 -2.32686 0.00001 0.00014 -0.00010 0.00003 -2.32683 D98 1.92619 0.00001 0.00017 -0.00019 -0.00002 1.92617 D99 -0.19602 0.00000 0.00004 -0.00014 -0.00010 -0.19611 D100 -0.26813 -0.00000 0.00020 -0.00024 -0.00004 -0.26817 D101 -2.29827 -0.00000 0.00023 -0.00032 -0.00009 -2.29836 D102 1.86271 -0.00001 0.00011 -0.00027 -0.00017 1.86255 D103 -2.57440 -0.00000 -0.00017 0.00040 0.00023 -2.57417 D104 -0.49806 -0.00000 -0.00018 0.00037 0.00019 -0.49787 D105 1.55767 -0.00000 -0.00025 0.00048 0.00023 1.55791 D106 1.61551 -0.00000 -0.00016 0.00029 0.00013 1.61564 D107 -2.59134 -0.00001 -0.00017 0.00026 0.00009 -2.59125 D108 -0.53560 -0.00000 -0.00024 0.00037 0.00013 -0.53547 D109 -0.50649 0.00000 -0.00018 0.00045 0.00027 -0.50622 D110 1.56985 0.00000 -0.00018 0.00041 0.00023 1.57008 D111 -2.65760 0.00000 -0.00026 0.00053 0.00027 -2.65733 D112 3.08100 -0.00001 -0.00011 0.00006 -0.00005 3.08095 D113 -1.14462 -0.00001 -0.00009 -0.00014 -0.00022 -1.14484 D114 0.92352 0.00000 -0.00003 0.00003 0.00000 0.92353 D115 -1.03143 -0.00001 -0.00019 0.00019 -0.00000 -1.03143 D116 1.02614 -0.00001 -0.00017 -0.00001 -0.00018 1.02596 D117 3.09428 -0.00000 -0.00011 0.00016 0.00005 3.09433 D118 1.02561 -0.00000 -0.00016 0.00021 0.00005 1.02566 D119 3.08317 -0.00000 -0.00013 0.00001 -0.00012 3.08305 D120 -1.13187 0.00001 -0.00008 0.00018 0.00010 -1.13176 D121 0.47150 -0.00001 0.00002 -0.00016 -0.00015 0.47135 D122 -1.56762 -0.00001 -0.00003 -0.00006 -0.00009 -1.56771 D123 2.64901 -0.00001 -0.00002 -0.00013 -0.00015 2.64886 D124 2.46872 0.00000 0.00002 -0.00011 -0.00009 2.46864 D125 0.42960 0.00000 -0.00002 -0.00001 -0.00003 0.42957 D126 -1.63695 0.00000 -0.00002 -0.00007 -0.00009 -1.63705 D127 -1.70033 -0.00000 0.00010 -0.00020 -0.00010 -1.70043 D128 2.54373 -0.00000 0.00006 -0.00011 -0.00005 2.54368 D129 0.47718 -0.00000 0.00007 -0.00017 -0.00011 0.47707 D130 -2.97698 -0.00000 -0.00021 -0.00004 -0.00025 -2.97723 D131 1.21364 0.00000 -0.00014 0.00000 -0.00013 1.21351 D132 -0.88543 0.00000 -0.00009 0.00004 -0.00004 -0.88547 D133 1.21538 0.00001 -0.00014 0.00011 -0.00003 1.21535 D134 -0.87718 0.00001 -0.00006 0.00015 0.00009 -0.87710 D135 -2.97626 0.00002 -0.00002 0.00019 0.00018 -2.97608 D136 -0.86099 -0.00001 -0.00011 -0.00008 -0.00019 -0.86118 D137 -2.95355 -0.00000 -0.00004 -0.00004 -0.00008 -2.95363 D138 1.23056 0.00000 0.00001 0.00000 0.00001 1.23057 D139 -1.25923 -0.00001 0.00043 -0.00028 0.00015 -1.25907 D140 2.75889 -0.00001 0.00034 -0.00028 0.00006 2.75895 D141 0.73605 -0.00001 0.00029 -0.00028 0.00000 0.73605 D142 0.77583 -0.00000 0.00043 -0.00029 0.00014 0.77597 D143 -1.48925 0.00000 0.00034 -0.00029 0.00005 -1.48919 D144 2.77110 -0.00000 0.00029 -0.00030 -0.00001 2.77109 D145 2.88898 -0.00000 0.00039 -0.00032 0.00007 2.88904 D146 0.62391 0.00000 0.00030 -0.00032 -0.00002 0.62388 D147 -1.39893 -0.00001 0.00025 -0.00033 -0.00009 -1.39902 D148 0.25106 -0.00000 0.00047 -0.00010 0.00037 0.25143 D149 -2.97234 0.00000 0.00045 -0.00003 0.00042 -2.97193 D150 2.52758 0.00000 0.00045 -0.00005 0.00039 2.52797 D151 -0.69582 0.00001 0.00043 0.00002 0.00045 -0.69538 D152 -1.70521 -0.00000 0.00044 -0.00009 0.00036 -1.70486 D153 1.35457 0.00000 0.00042 -0.00001 0.00041 1.35498 D154 3.14061 -0.00000 -0.00024 -0.00007 -0.00031 3.14029 D155 -0.00924 -0.00001 -0.00012 -0.00018 -0.00030 -0.00954 D156 -0.00301 -0.00000 -0.00025 0.00001 -0.00024 -0.00325 D157 3.13034 -0.00000 -0.00013 -0.00010 -0.00023 3.13011 D158 -0.01890 0.00000 0.00010 -0.00001 0.00009 -0.01881 D159 3.13121 0.00000 -0.00002 0.00010 0.00008 3.13129 D160 3.13011 -0.00000 0.00010 -0.00005 0.00005 3.13016 D161 -0.00297 0.00000 -0.00002 0.00006 0.00004 -0.00293 Item Value Threshold Converged? Maximum Force 0.000181 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.006534 0.010000 YES RMS Displacement 0.001971 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.6334 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.5937 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5962 -DE/DX = 0.0 ! ! R4 R(1,16) 1.4845 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6474 -DE/DX = -0.0002 ! ! R6 R(2,5) 1.6103 -DE/DX = 0.0002 ! ! R7 R(2,7) 1.5775 -DE/DX = -0.0001 ! ! R8 R(2,17) 1.4766 -DE/DX = 0.0 ! ! R9 R(4,23) 1.451 -DE/DX = 0.0 ! ! R10 R(5,24) 1.4224 -DE/DX = 0.0 ! ! R11 R(6,38) 0.988 -DE/DX = 0.0 ! ! R12 R(7,39) 0.9983 -DE/DX = -0.0001 ! ! R13 R(8,27) 1.4267 -DE/DX = 0.0001 ! ! R14 R(8,40) 0.9799 -DE/DX = 0.0 ! ! R15 R(9,28) 1.4149 -DE/DX = 0.0 ! ! R16 R(9,41) 0.9769 -DE/DX = 0.0 ! ! R17 R(10,29) 1.4279 -DE/DX = 0.0 ! ! R18 R(10,42) 0.9695 -DE/DX = 0.0 ! ! R19 R(11,30) 1.4155 -DE/DX = 0.0 ! ! R20 R(11,43) 0.9769 -DE/DX = 0.0 ! ! R21 R(12,31) 1.4368 -DE/DX = 0.0 ! ! R22 R(12,44) 0.9699 -DE/DX = 0.0 ! ! R23 R(13,33) 1.3451 -DE/DX = 0.0 ! ! R24 R(13,45) 0.978 -DE/DX = 0.0 ! ! R25 R(14,25) 1.4163 -DE/DX = 0.0 ! ! R26 R(14,26) 1.4284 -DE/DX = 0.0 ! ! R27 R(15,24) 1.4239 -DE/DX = 0.0 ! ! R28 R(15,32) 1.4361 -DE/DX = 0.0 ! ! R29 R(18,33) 1.2044 -DE/DX = 0.0 ! ! R30 R(19,34) 1.2236 -DE/DX = 0.0 ! ! R31 R(20,35) 1.2184 -DE/DX = 0.0 ! ! R32 R(21,25) 1.4689 -DE/DX = 0.0 ! ! R33 R(21,34) 1.3997 -DE/DX = 0.0 ! ! R34 R(21,36) 1.3836 -DE/DX = 0.0 ! ! R35 R(22,34) 1.3787 -DE/DX = 0.0 ! ! R36 R(22,35) 1.4146 -DE/DX = 0.0 ! ! R37 R(22,46) 1.0143 -DE/DX = 0.0 ! ! R38 R(23,26) 1.513 -DE/DX = 0.0 ! ! R39 R(23,47) 1.0942 -DE/DX = 0.0 ! ! R40 R(23,48) 1.094 -DE/DX = 0.0 ! ! R41 R(24,27) 1.5331 -DE/DX = 0.0 ! ! R42 R(24,49) 1.0931 -DE/DX = 0.0 ! ! R43 R(25,28) 1.5461 -DE/DX = 0.0 ! ! R44 R(25,50) 1.0942 -DE/DX = 0.0 ! ! R45 R(26,29) 1.5377 -DE/DX = 0.0 ! ! R46 R(26,51) 1.0988 -DE/DX = 0.0 ! ! R47 R(27,30) 1.5402 -DE/DX = 0.0 ! ! R48 R(27,52) 1.0884 -DE/DX = 0.0 ! ! R49 R(28,29) 1.5484 -DE/DX = 0.0 ! ! R50 R(28,53) 1.0968 -DE/DX = 0.0 ! ! R51 R(29,54) 1.0905 -DE/DX = 0.0 ! ! R52 R(30,31) 1.5366 -DE/DX = 0.0 ! ! R53 R(30,55) 1.0991 -DE/DX = 0.0 ! ! R54 R(31,32) 1.5402 -DE/DX = 0.0 ! ! R55 R(31,56) 1.0945 -DE/DX = 0.0 ! ! R56 R(32,33) 1.5434 -DE/DX = 0.0 ! ! R57 R(32,57) 1.0976 -DE/DX = 0.0 ! ! R58 R(35,37) 1.4551 -DE/DX = 0.0 ! ! R59 R(36,37) 1.3492 -DE/DX = 0.0 ! ! R60 R(36,58) 1.0845 -DE/DX = 0.0 ! ! R61 R(37,59) 1.0816 -DE/DX = 0.0 ! ! A1 A(3,1,4) 98.9829 -DE/DX = 0.0 ! ! A2 A(3,1,6) 104.4235 -DE/DX = -0.0001 ! ! A3 A(3,1,16) 113.2842 -DE/DX = 0.0 ! ! A4 A(4,1,6) 108.6453 -DE/DX = 0.0 ! ! A5 A(4,1,16) 115.4797 -DE/DX = 0.0 ! ! A6 A(6,1,16) 114.4389 -DE/DX = 0.0 ! ! A7 A(3,2,5) 104.9008 -DE/DX = 0.0 ! ! A8 A(3,2,7) 102.3576 -DE/DX = 0.0001 ! ! A9 A(3,2,17) 110.8649 -DE/DX = -0.0001 ! ! A10 A(5,2,7) 107.2965 -DE/DX = 0.0 ! ! A11 A(5,2,17) 111.7659 -DE/DX = 0.0 ! ! A12 A(7,2,17) 118.4681 -DE/DX = 0.0 ! ! A13 A(1,3,2) 125.3426 -DE/DX = -0.0001 ! ! A14 A(1,4,23) 120.5015 -DE/DX = 0.0 ! ! A15 A(2,5,24) 129.7239 -DE/DX = 0.0001 ! ! A16 A(1,6,38) 113.625 -DE/DX = 0.0 ! ! A17 A(2,7,39) 110.7834 -DE/DX = 0.0 ! ! A18 A(27,8,40) 107.5834 -DE/DX = 0.0001 ! ! A19 A(28,9,41) 105.5074 -DE/DX = 0.0 ! ! A20 A(29,10,42) 108.3766 -DE/DX = 0.0 ! ! A21 A(30,11,43) 110.0849 -DE/DX = 0.0 ! ! A22 A(31,12,44) 109.1322 -DE/DX = 0.0 ! ! A23 A(33,13,45) 107.9918 -DE/DX = 0.0 ! ! A24 A(25,14,26) 111.1284 -DE/DX = 0.0 ! ! A25 A(24,15,32) 114.7901 -DE/DX = 0.0 ! ! A26 A(25,21,34) 119.2091 -DE/DX = 0.0 ! ! A27 A(25,21,36) 119.715 -DE/DX = 0.0 ! ! A28 A(34,21,36) 120.7261 -DE/DX = 0.0 ! ! A29 A(34,22,35) 128.7355 -DE/DX = 0.0 ! ! A30 A(34,22,46) 115.1048 -DE/DX = 0.0 ! ! A31 A(35,22,46) 116.1563 -DE/DX = 0.0 ! ! A32 A(4,23,26) 108.5297 -DE/DX = 0.0 ! ! A33 A(4,23,47) 109.2163 -DE/DX = 0.0 ! ! A34 A(4,23,48) 109.0787 -DE/DX = 0.0 ! ! A35 A(26,23,47) 109.902 -DE/DX = 0.0 ! ! A36 A(26,23,48) 109.7866 -DE/DX = 0.0 ! ! A37 A(47,23,48) 110.2949 -DE/DX = 0.0 ! ! A38 A(5,24,15) 103.2725 -DE/DX = 0.0 ! ! A39 A(5,24,27) 115.9327 -DE/DX = 0.0 ! ! A40 A(5,24,49) 107.1969 -DE/DX = 0.0 ! ! A41 A(15,24,27) 110.3802 -DE/DX = 0.0 ! ! A42 A(15,24,49) 110.4483 -DE/DX = 0.0 ! ! A43 A(27,24,49) 109.4093 -DE/DX = 0.0 ! ! A44 A(14,25,21) 109.4043 -DE/DX = 0.0 ! ! A45 A(14,25,28) 107.8451 -DE/DX = 0.0 ! ! A46 A(14,25,50) 110.1259 -DE/DX = 0.0 ! ! A47 A(21,25,28) 116.4866 -DE/DX = 0.0 ! ! A48 A(21,25,50) 105.503 -DE/DX = 0.0 ! ! A49 A(28,25,50) 107.3728 -DE/DX = 0.0 ! ! A50 A(14,26,23) 109.6544 -DE/DX = 0.0 ! ! A51 A(14,26,29) 106.3581 -DE/DX = 0.0 ! ! A52 A(14,26,51) 109.9979 -DE/DX = 0.0 ! ! A53 A(23,26,29) 112.2745 -DE/DX = 0.0 ! ! A54 A(23,26,51) 109.639 -DE/DX = 0.0 ! ! A55 A(29,26,51) 108.8589 -DE/DX = 0.0 ! ! A56 A(8,27,24) 112.2083 -DE/DX = 0.0 ! ! A57 A(8,27,30) 113.7712 -DE/DX = 0.0 ! ! A58 A(8,27,52) 106.2635 -DE/DX = 0.0 ! ! A59 A(24,27,30) 106.819 -DE/DX = 0.0 ! ! A60 A(24,27,52) 109.5925 -DE/DX = 0.0 ! ! A61 A(30,27,52) 108.0941 -DE/DX = 0.0 ! ! A62 A(9,28,25) 107.2632 -DE/DX = 0.0 ! ! A63 A(9,28,29) 109.922 -DE/DX = 0.0 ! ! A64 A(9,28,53) 111.1132 -DE/DX = 0.0 ! ! A65 A(25,28,29) 103.7461 -DE/DX = 0.0 ! ! A66 A(25,28,53) 111.8739 -DE/DX = 0.0 ! ! A67 A(29,28,53) 112.564 -DE/DX = 0.0 ! ! A68 A(10,29,26) 108.9624 -DE/DX = 0.0 ! ! A69 A(10,29,28) 111.9859 -DE/DX = 0.0 ! ! A70 A(10,29,54) 111.5532 -DE/DX = 0.0 ! ! A71 A(26,29,28) 102.8344 -DE/DX = 0.0 ! ! A72 A(26,29,54) 111.0323 -DE/DX = 0.0 ! ! A73 A(28,29,54) 110.1514 -DE/DX = 0.0 ! ! A74 A(11,30,27) 110.2185 -DE/DX = 0.0 ! ! A75 A(11,30,31) 107.1122 -DE/DX = 0.0 ! ! A76 A(11,30,55) 112.2589 -DE/DX = 0.0 ! ! A77 A(27,30,31) 110.0038 -DE/DX = 0.0 ! ! A78 A(27,30,55) 108.9852 -DE/DX = 0.0 ! ! A79 A(31,30,55) 108.2184 -DE/DX = 0.0 ! ! A80 A(12,31,30) 104.9535 -DE/DX = 0.0 ! ! A81 A(12,31,32) 110.4904 -DE/DX = 0.0 ! ! A82 A(12,31,56) 111.4455 -DE/DX = 0.0 ! ! A83 A(30,31,32) 111.9668 -DE/DX = 0.0 ! ! A84 A(30,31,56) 109.6933 -DE/DX = 0.0 ! ! A85 A(32,31,56) 108.3039 -DE/DX = 0.0 ! ! A86 A(15,32,31) 113.6138 -DE/DX = 0.0 ! ! A87 A(15,32,33) 112.3101 -DE/DX = 0.0 ! ! A88 A(15,32,57) 103.6994 -DE/DX = 0.0 ! ! A89 A(31,32,33) 113.3362 -DE/DX = 0.0 ! ! A90 A(31,32,57) 107.8015 -DE/DX = 0.0 ! ! A91 A(33,32,57) 105.1156 -DE/DX = 0.0 ! ! A92 A(13,33,18) 123.1503 -DE/DX = 0.0 ! ! A93 A(13,33,32) 114.3551 -DE/DX = 0.0 ! ! A94 A(18,33,32) 122.3182 -DE/DX = 0.0 ! ! A95 A(19,34,21) 123.036 -DE/DX = 0.0 ! ! A96 A(19,34,22) 122.6258 -DE/DX = 0.0 ! ! A97 A(21,34,22) 114.3323 -DE/DX = 0.0 ! ! A98 A(20,35,22) 120.4001 -DE/DX = 0.0 ! ! A99 A(20,35,37) 127.0966 -DE/DX = 0.0 ! ! A100 A(22,35,37) 112.5032 -DE/DX = 0.0 ! ! A101 A(21,36,37) 123.5981 -DE/DX = 0.0 ! ! A102 A(21,36,58) 114.5113 -DE/DX = 0.0 ! ! A103 A(37,36,58) 121.8893 -DE/DX = 0.0 ! ! A104 A(35,37,36) 120.0623 -DE/DX = 0.0 ! ! A105 A(35,37,59) 118.3912 -DE/DX = 0.0 ! ! A106 A(36,37,59) 121.5448 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -140.4459 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -28.4297 -DE/DX = 0.0 ! ! D3 D(16,1,3,2) 96.7221 -DE/DX = 0.0 ! ! D4 D(3,1,4,23) -154.5518 -DE/DX = 0.0 ! ! D5 D(6,1,4,23) 96.8162 -DE/DX = 0.0 ! ! D6 D(16,1,4,23) -33.3101 -DE/DX = 0.0 ! ! D7 D(3,1,6,38) -16.1766 -DE/DX = 0.0 ! ! D8 D(4,1,6,38) 88.7115 -DE/DX = 0.0 ! ! D9 D(16,1,6,38) -140.5931 -DE/DX = 0.0 ! ! D10 D(5,2,3,1) -60.7878 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) -172.7044 -DE/DX = 0.0 ! ! D12 D(17,2,3,1) 60.0142 -DE/DX = 0.0 ! ! D13 D(3,2,5,24) -33.8437 -DE/DX = -0.0001 ! ! D14 D(7,2,5,24) 74.5056 -DE/DX = 0.0 ! ! D15 D(17,2,5,24) -154.0489 -DE/DX = 0.0 ! ! D16 D(3,2,7,39) 73.8049 -DE/DX = 0.0 ! ! D17 D(5,2,7,39) -36.312 -DE/DX = 0.0 ! ! D18 D(17,2,7,39) -163.9486 -DE/DX = 0.0 ! ! D19 D(1,4,23,26) 161.4058 -DE/DX = 0.0 ! ! D20 D(1,4,23,47) 41.6018 -DE/DX = 0.0 ! ! D21 D(1,4,23,48) -79.0101 -DE/DX = 0.0 ! ! D22 D(2,5,24,15) -144.6402 -DE/DX = 0.0 ! ! D23 D(2,5,24,27) -23.8049 -DE/DX = 0.0 ! ! D24 D(2,5,24,49) 98.6962 -DE/DX = 0.0 ! ! D25 D(40,8,27,24) -79.3063 -DE/DX = 0.0 ! ! D26 D(40,8,27,30) 42.115 -DE/DX = 0.0 ! ! D27 D(40,8,27,52) 160.9317 -DE/DX = 0.0 ! ! D28 D(41,9,28,25) -135.9056 -DE/DX = 0.0 ! ! D29 D(41,9,28,29) -23.7393 -DE/DX = 0.0 ! ! D30 D(41,9,28,53) 101.5325 -DE/DX = 0.0 ! ! D31 D(42,10,29,26) -151.7243 -DE/DX = 0.0 ! ! D32 D(42,10,29,28) 95.1951 -DE/DX = 0.0 ! ! D33 D(42,10,29,54) -28.7863 -DE/DX = 0.0 ! ! D34 D(43,11,30,27) -35.4125 -DE/DX = 0.0 ! ! D35 D(43,11,30,31) -155.0704 -DE/DX = 0.0 ! ! D36 D(43,11,30,55) 86.2788 -DE/DX = 0.0 ! ! D37 D(44,12,31,30) 174.094 -DE/DX = 0.0 ! ! D38 D(44,12,31,32) -65.0329 -DE/DX = 0.0 ! ! D39 D(44,12,31,56) 55.4312 -DE/DX = 0.0 ! ! D40 D(45,13,33,18) -174.6246 -DE/DX = 0.0 ! ! D41 D(45,13,33,32) 0.644 -DE/DX = 0.0 ! ! D42 D(26,14,25,21) -132.8295 -DE/DX = 0.0 ! ! D43 D(26,14,25,28) -5.2295 -DE/DX = 0.0 ! ! D44 D(26,14,25,50) 111.646 -DE/DX = 0.0 ! ! D45 D(25,14,26,23) 143.2859 -DE/DX = 0.0 ! ! D46 D(25,14,26,29) 21.6642 -DE/DX = 0.0 ! ! D47 D(25,14,26,51) -96.0661 -DE/DX = 0.0 ! ! D48 D(32,15,24,5) -175.2053 -DE/DX = 0.0 ! ! D49 D(32,15,24,27) 60.2568 -DE/DX = 0.0 ! ! D50 D(32,15,24,49) -60.8653 -DE/DX = 0.0 ! ! D51 D(24,15,32,31) -49.9913 -DE/DX = 0.0 ! ! D52 D(24,15,32,33) 80.3017 -DE/DX = 0.0 ! ! D53 D(24,15,32,57) -166.7347 -DE/DX = 0.0 ! ! D54 D(34,21,25,14) 66.7061 -DE/DX = 0.0 ! ! D55 D(34,21,25,28) -55.8767 -DE/DX = 0.0 ! ! D56 D(34,21,25,50) -174.8509 -DE/DX = 0.0 ! ! D57 D(36,21,25,14) -106.5546 -DE/DX = 0.0 ! ! D58 D(36,21,25,28) 130.8625 -DE/DX = 0.0 ! ! D59 D(36,21,25,50) 11.8884 -DE/DX = 0.0 ! ! D60 D(25,21,34,19) 5.3785 -DE/DX = 0.0 ! ! D61 D(25,21,34,22) -175.4922 -DE/DX = 0.0 ! ! D62 D(36,21,34,19) 178.5692 -DE/DX = 0.0 ! ! D63 D(36,21,34,22) -2.3015 -DE/DX = 0.0 ! ! D64 D(25,21,36,37) 175.5973 -DE/DX = 0.0 ! ! D65 D(25,21,36,58) -4.7989 -DE/DX = 0.0 ! ! D66 D(34,21,36,37) 2.4407 -DE/DX = 0.0 ! ! D67 D(34,21,36,58) -177.9554 -DE/DX = 0.0 ! ! D68 D(35,22,34,19) -179.7506 -DE/DX = 0.0 ! ! D69 D(35,22,34,21) 1.1161 -DE/DX = 0.0 ! ! D70 D(46,22,34,19) -0.4573 -DE/DX = 0.0 ! ! D71 D(46,22,34,21) -179.5906 -DE/DX = 0.0 ! ! D72 D(34,22,35,20) -180.0042 -DE/DX = 0.0 ! ! D73 D(34,22,35,37) 0.1028 -DE/DX = 0.0 ! ! D74 D(46,22,35,20) 0.7088 -DE/DX = 0.0 ! ! D75 D(46,22,35,37) -179.1842 -DE/DX = 0.0 ! ! D76 D(4,23,26,14) 69.118 -DE/DX = 0.0 ! ! D77 D(4,23,26,29) -172.8818 -DE/DX = 0.0 ! ! D78 D(4,23,26,51) -51.7474 -DE/DX = 0.0 ! ! D79 D(47,23,26,14) -171.507 -DE/DX = 0.0 ! ! D80 D(47,23,26,29) -53.5069 -DE/DX = 0.0 ! ! D81 D(47,23,26,51) 67.6276 -DE/DX = 0.0 ! ! D82 D(48,23,26,14) -50.0222 -DE/DX = 0.0 ! ! D83 D(48,23,26,29) 67.9779 -DE/DX = 0.0 ! ! D84 D(48,23,26,51) -170.8876 -DE/DX = 0.0 ! ! D85 D(5,24,27,8) -55.1075 -DE/DX = 0.0 ! ! D86 D(5,24,27,30) 179.5649 -DE/DX = 0.0 ! ! D87 D(5,24,27,52) 62.6935 -DE/DX = 0.0 ! ! D88 D(15,24,27,8) 61.8281 -DE/DX = 0.0 ! ! D89 D(15,24,27,30) -63.4995 -DE/DX = 0.0 ! ! D90 D(15,24,27,52) 179.6291 -DE/DX = 0.0 ! ! D91 D(49,24,27,8) -176.4333 -DE/DX = 0.0 ! ! D92 D(49,24,27,30) 58.2391 -DE/DX = 0.0 ! ! D93 D(49,24,27,52) -58.6324 -DE/DX = 0.0 ! ! D94 D(14,25,28,9) 103.2882 -DE/DX = 0.0 ! ! D95 D(14,25,28,29) -13.03 -DE/DX = 0.0 ! ! D96 D(14,25,28,53) -134.6233 -DE/DX = 0.0 ! ! D97 D(21,25,28,9) -133.3193 -DE/DX = 0.0 ! ! D98 D(21,25,28,29) 110.3624 -DE/DX = 0.0 ! ! D99 D(21,25,28,53) -11.2309 -DE/DX = 0.0 ! ! D100 D(50,25,28,9) -15.3627 -DE/DX = 0.0 ! ! D101 D(50,25,28,29) -131.681 -DE/DX = 0.0 ! ! D102 D(50,25,28,53) 106.7257 -DE/DX = 0.0 ! ! D103 D(14,26,29,10) -147.5023 -DE/DX = 0.0 ! ! D104 D(14,26,29,28) -28.5367 -DE/DX = 0.0 ! ! D105 D(14,26,29,54) 89.2481 -DE/DX = 0.0 ! ! D106 D(23,26,29,10) 92.5617 -DE/DX = 0.0 ! ! D107 D(23,26,29,28) -148.4727 -DE/DX = 0.0 ! ! D108 D(23,26,29,54) -30.6879 -DE/DX = 0.0 ! ! D109 D(51,26,29,10) -29.0198 -DE/DX = 0.0 ! ! D110 D(51,26,29,28) 89.9459 -DE/DX = 0.0 ! ! D111 D(51,26,29,54) -152.2694 -DE/DX = 0.0 ! ! D112 D(8,27,30,11) 176.5281 -DE/DX = 0.0 ! ! D113 D(8,27,30,31) -65.582 -DE/DX = 0.0 ! ! D114 D(8,27,30,55) 52.914 -DE/DX = 0.0 ! ! D115 D(24,27,30,11) -59.0966 -DE/DX = 0.0 ! ! D116 D(24,27,30,31) 58.7933 -DE/DX = 0.0 ! ! D117 D(24,27,30,55) 177.2893 -DE/DX = 0.0 ! ! D118 D(52,27,30,11) 58.7629 -DE/DX = 0.0 ! ! D119 D(52,27,30,31) 176.6528 -DE/DX = 0.0 ! ! D120 D(52,27,30,55) -64.8512 -DE/DX = 0.0 ! ! D121 D(9,28,29,10) 27.0151 -DE/DX = 0.0 ! ! D122 D(9,28,29,26) -89.8182 -DE/DX = 0.0 ! ! D123 D(9,28,29,54) 151.7771 -DE/DX = 0.0 ! ! D124 D(25,28,29,10) 141.4474 -DE/DX = 0.0 ! ! D125 D(25,28,29,26) 24.6142 -DE/DX = 0.0 ! ! D126 D(25,28,29,54) -93.7906 -DE/DX = 0.0 ! ! D127 D(53,28,29,10) -97.4218 -DE/DX = 0.0 ! ! D128 D(53,28,29,26) 145.7449 -DE/DX = 0.0 ! ! D129 D(53,28,29,54) 27.3402 -DE/DX = 0.0 ! ! D130 D(11,30,31,12) -170.5684 -DE/DX = 0.0 ! ! D131 D(11,30,31,32) 69.5367 -DE/DX = 0.0 ! ! D132 D(11,30,31,56) -50.7314 -DE/DX = 0.0 ! ! D133 D(27,30,31,12) 69.636 -DE/DX = 0.0 ! ! D134 D(27,30,31,32) -50.2588 -DE/DX = 0.0 ! ! D135 D(27,30,31,56) -170.527 -DE/DX = 0.0 ! ! D136 D(55,30,31,12) -49.3308 -DE/DX = 0.0 ! ! D137 D(55,30,31,32) -169.2257 -DE/DX = 0.0 ! ! D138 D(55,30,31,56) 70.5061 -DE/DX = 0.0 ! ! D139 D(12,31,32,15) -72.1483 -DE/DX = 0.0 ! ! D140 D(12,31,32,33) 158.0726 -DE/DX = 0.0 ! ! D141 D(12,31,32,57) 42.1724 -DE/DX = 0.0 ! ! D142 D(30,31,32,15) 44.4515 -DE/DX = 0.0 ! ! D143 D(30,31,32,33) -85.3275 -DE/DX = 0.0 ! ! D144 D(30,31,32,57) 158.7722 -DE/DX = 0.0 ! ! D145 D(56,31,32,15) 165.5263 -DE/DX = 0.0 ! ! D146 D(56,31,32,33) 35.7473 -DE/DX = 0.0 ! ! D147 D(56,31,32,57) -80.153 -DE/DX = 0.0 ! ! D148 D(15,32,33,13) 14.3847 -DE/DX = 0.0 ! ! D149 D(15,32,33,18) -170.3027 -DE/DX = 0.0 ! ! D150 D(31,32,33,13) 144.8195 -DE/DX = 0.0 ! ! D151 D(31,32,33,18) -39.8678 -DE/DX = 0.0 ! ! D152 D(57,32,33,13) -97.7016 -DE/DX = 0.0 ! ! D153 D(57,32,33,18) 77.611 -DE/DX = 0.0 ! ! D154 D(20,35,37,36) 179.9435 -DE/DX = 0.0 ! ! D155 D(20,35,37,59) -0.5291 -DE/DX = 0.0 ! ! D156 D(22,35,37,36) -0.1722 -DE/DX = 0.0 ! ! D157 D(22,35,37,59) 179.3551 -DE/DX = 0.0 ! ! D158 D(21,36,37,35) -1.0827 -DE/DX = 0.0 ! ! D159 D(21,36,37,59) 179.4053 -DE/DX = 0.0 ! ! D160 D(58,36,37,35) 179.3418 -DE/DX = 0.0 ! ! D161 D(58,36,37,59) -0.1702 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.512514 -0.502540 0.287230 2 15 0 2.274146 -2.177390 -1.320944 3 8 0 1.246552 -0.906389 -1.114887 4 8 0 -0.916585 -0.094797 -0.288488 5 8 0 3.501243 -1.884196 -0.320353 6 8 0 0.370501 -1.884107 1.073979 7 8 0 2.802160 -1.949912 -2.789921 8 8 0 4.346002 0.211891 -2.217806 9 8 0 -5.049185 3.120518 -1.771058 10 8 0 -3.026699 3.766776 -0.203963 11 8 0 4.007922 2.035682 0.987515 12 8 0 6.639631 1.387406 -1.361165 13 8 0 5.641332 -0.805076 2.854186 14 8 0 -3.721262 0.350463 -0.874509 15 8 0 5.462976 -0.955973 0.199912 16 8 0 1.225813 0.561186 1.037863 17 8 0 1.602294 -3.453576 -1.004221 18 8 0 6.662319 1.191976 2.823172 19 8 0 -5.141568 0.616579 1.778768 20 8 0 -8.357357 -2.628910 1.702525 21 7 0 -5.971853 -0.008571 -0.281294 22 7 0 -6.751868 -1.000459 1.682855 23 6 0 -1.762585 0.837517 0.433021 24 6 0 4.079647 -0.644693 0.070073 25 6 0 -5.035735 0.861042 -1.006027 26 6 0 -2.800202 1.384074 -0.522888 27 6 0 3.884267 0.522739 -0.904190 28 6 0 -5.010406 2.348720 -0.585833 29 6 0 -3.634688 2.512381 0.105552 30 6 0 4.575928 1.747441 -0.276623 31 6 0 6.065415 1.448881 -0.045568 32 6 0 6.277423 0.116853 0.698004 33 6 0 6.192131 0.253236 2.233028 34 6 0 -5.893983 -0.083157 1.114275 35 6 0 -7.665327 -1.871998 1.044802 36 6 0 -6.819041 -0.843787 -0.987689 37 6 0 -7.647182 -1.734526 -0.403643 38 1 0 0.493580 -2.680042 0.501777 39 1 0 3.449371 -1.190432 -2.820075 40 1 0 5.320996 0.309661 -2.219727 41 1 0 -4.384418 3.825303 -1.645668 42 1 0 -3.241301 4.393385 0.503971 43 1 0 3.049655 1.846289 0.975777 44 1 0 7.601906 1.293398 -1.283945 45 1 0 5.411078 -1.468656 2.173597 46 1 0 -6.709757 -1.059530 2.694534 47 1 0 -1.147773 1.654595 0.822367 48 1 0 -2.256916 0.310027 1.254189 49 1 0 3.654545 -0.381635 1.042118 50 1 0 -5.351570 0.822579 -2.052904 51 1 0 -2.304849 1.768893 -1.425084 52 1 0 2.823116 0.745430 -0.998836 53 1 0 -5.847196 2.600410 0.077094 54 1 0 -3.736100 2.371128 1.182147 55 1 0 4.499239 2.596112 -0.970774 56 1 0 6.514155 2.250151 0.549879 57 1 0 7.302473 -0.220111 0.497126 58 1 0 -6.773701 -0.724283 -2.064583 59 1 0 -8.303100 -2.365194 -0.988358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1902426 0.0364146 0.0349072 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.28160 -77.27882 -19.21949 -19.21440 -19.20916 Alpha occ. eigenvalues -- -19.20631 -19.20563 -19.20265 -19.20258 -19.20239 Alpha occ. eigenvalues -- -19.19624 -19.19581 -19.17802 -19.17153 -19.15939 Alpha occ. eigenvalues -- -19.14747 -19.14704 -19.14452 -19.14266 -19.13203 Alpha occ. eigenvalues -- -14.41925 -14.39819 -10.35331 -10.33364 -10.33343 Alpha occ. eigenvalues -- -10.31256 -10.30402 -10.28862 -10.27992 -10.27463 Alpha occ. eigenvalues -- -10.27449 -10.27308 -10.26942 -10.26729 -10.26405 Alpha occ. eigenvalues -- -10.26157 -10.21223 -6.72575 -6.72284 -4.89061 Alpha occ. eigenvalues -- -4.88965 -4.88796 -4.88703 -4.88621 -4.88445 Alpha occ. eigenvalues -- -1.14450 -1.12461 -1.11146 -1.09763 -1.09223 Alpha occ. eigenvalues -- -1.07958 -1.07680 -1.06454 -1.06097 -1.05752 Alpha occ. eigenvalues -- -1.05047 -1.04933 -1.04886 -1.04585 -1.03193 Alpha occ. eigenvalues -- -1.03029 -0.99832 -0.99114 -0.98869 -0.93918 Alpha occ. eigenvalues -- -0.81832 -0.81298 -0.80505 -0.80369 -0.77674 Alpha occ. eigenvalues -- -0.72985 -0.71577 -0.70705 -0.69989 -0.67219 Alpha occ. eigenvalues -- -0.65756 -0.63421 -0.63205 -0.62539 -0.61838 Alpha occ. eigenvalues -- -0.61412 -0.59814 -0.59151 -0.58868 -0.58484 Alpha occ. eigenvalues -- -0.56647 -0.56548 -0.56159 -0.54890 -0.54357 Alpha occ. eigenvalues -- -0.53220 -0.53213 -0.52384 -0.51911 -0.51543 Alpha occ. eigenvalues -- -0.50567 -0.49919 -0.49524 -0.49330 -0.48312 Alpha occ. eigenvalues -- -0.47973 -0.47651 -0.47278 -0.46465 -0.45675 Alpha occ. eigenvalues -- -0.45420 -0.45289 -0.44885 -0.44686 -0.43948 Alpha occ. eigenvalues -- -0.43509 -0.43150 -0.43063 -0.42727 -0.42298 Alpha occ. eigenvalues -- -0.41148 -0.41052 -0.40890 -0.40687 -0.40090 Alpha occ. eigenvalues -- -0.39422 -0.39214 -0.38856 -0.38639 -0.38114 Alpha occ. eigenvalues -- -0.37783 -0.37551 -0.36834 -0.36589 -0.35953 Alpha occ. eigenvalues -- -0.35726 -0.35166 -0.34645 -0.33902 -0.33307 Alpha occ. eigenvalues -- -0.32878 -0.32500 -0.32295 -0.31967 -0.31626 Alpha occ. eigenvalues -- -0.31432 -0.31375 -0.30964 -0.29591 -0.29101 Alpha occ. eigenvalues -- -0.28885 -0.28611 -0.27224 -0.26942 -0.25475 Alpha virt. eigenvalues -- -0.04683 -0.00708 -0.00501 0.01628 0.02237 Alpha virt. eigenvalues -- 0.02688 0.04446 0.05383 0.05908 0.06574 Alpha virt. eigenvalues -- 0.07771 0.08427 0.08593 0.08927 0.09019 Alpha virt. eigenvalues -- 0.09736 0.10632 0.11017 0.11177 0.11359 Alpha virt. eigenvalues -- 0.11613 0.11777 0.12507 0.12790 0.12977 Alpha virt. eigenvalues -- 0.13124 0.13716 0.14073 0.14618 0.14835 Alpha virt. eigenvalues -- 0.15358 0.15634 0.16037 0.16558 0.16945 Alpha virt. eigenvalues -- 0.17447 0.17718 0.18550 0.18676 0.19413 Alpha virt. eigenvalues -- 0.20177 0.20669 0.20931 0.21414 0.21836 Alpha virt. eigenvalues -- 0.21885 0.22297 0.22673 0.23041 0.24523 Alpha virt. eigenvalues -- 0.25005 0.25681 0.26179 0.26868 0.27375 Alpha virt. eigenvalues -- 0.27873 0.27946 0.30039 0.30122 0.30924 Alpha virt. eigenvalues -- 0.31669 0.33103 0.33489 0.34068 0.35662 Alpha virt. eigenvalues -- 0.36147 0.38033 0.38939 0.39862 0.41257 Alpha virt. eigenvalues -- 0.42142 0.43405 0.46094 0.46755 0.48856 Alpha virt. eigenvalues -- 0.49285 0.50469 0.50702 0.51551 0.51992 Alpha virt. eigenvalues -- 0.52937 0.53575 0.54324 0.54599 0.54956 Alpha virt. eigenvalues -- 0.55279 0.55951 0.56111 0.56357 0.57103 Alpha virt. eigenvalues -- 0.57396 0.57729 0.58279 0.58712 0.58802 Alpha virt. eigenvalues -- 0.59854 0.60312 0.60647 0.61368 0.62189 Alpha virt. eigenvalues -- 0.62543 0.62743 0.63403 0.64369 0.64873 Alpha virt. eigenvalues -- 0.65144 0.65677 0.66279 0.67385 0.68061 Alpha virt. eigenvalues -- 0.68543 0.69579 0.70469 0.71220 0.72311 Alpha virt. eigenvalues -- 0.73205 0.73560 0.74899 0.75268 0.75733 Alpha virt. eigenvalues -- 0.75867 0.76369 0.77168 0.77354 0.78263 Alpha virt. eigenvalues -- 0.78595 0.79337 0.79806 0.80588 0.80671 Alpha virt. eigenvalues -- 0.81370 0.82047 0.82232 0.82675 0.83151 Alpha virt. eigenvalues -- 0.83517 0.84280 0.84669 0.85147 0.85673 Alpha virt. eigenvalues -- 0.86216 0.87008 0.87252 0.87412 0.88226 Alpha virt. eigenvalues -- 0.88479 0.88733 0.89563 0.89992 0.90727 Alpha virt. eigenvalues -- 0.91107 0.92204 0.92540 0.92852 0.93900 Alpha virt. eigenvalues -- 0.94042 0.94717 0.95276 0.95654 0.96355 Alpha virt. eigenvalues -- 0.97175 0.98154 0.98562 0.98771 0.99312 Alpha virt. eigenvalues -- 1.00187 1.00244 1.00470 1.01644 1.02206 Alpha virt. eigenvalues -- 1.02439 1.02901 1.03497 1.03754 1.04226 Alpha virt. eigenvalues -- 1.04968 1.05332 1.05831 1.06596 1.06796 Alpha virt. eigenvalues -- 1.07344 1.07639 1.08859 1.09616 1.10199 Alpha virt. eigenvalues -- 1.10550 1.11537 1.11703 1.11875 1.12231 Alpha virt. eigenvalues -- 1.13368 1.13890 1.14504 1.15166 1.16054 Alpha virt. eigenvalues -- 1.16199 1.17054 1.17598 1.19795 1.20526 Alpha virt. eigenvalues -- 1.21048 1.21269 1.21952 1.22687 1.23144 Alpha virt. eigenvalues -- 1.24255 1.25212 1.25730 1.26710 1.28512 Alpha virt. eigenvalues -- 1.29178 1.29875 1.30872 1.31669 1.32373 Alpha virt. eigenvalues -- 1.33503 1.33777 1.33957 1.35670 1.36612 Alpha virt. eigenvalues -- 1.36913 1.38118 1.38274 1.38768 1.39416 Alpha virt. eigenvalues -- 1.39749 1.40130 1.40950 1.41844 1.42252 Alpha virt. eigenvalues -- 1.43805 1.45064 1.45122 1.45979 1.47745 Alpha virt. eigenvalues -- 1.49662 1.49889 1.50401 1.51678 1.53229 Alpha virt. eigenvalues -- 1.53631 1.53773 1.55438 1.56112 1.56422 Alpha virt. eigenvalues -- 1.56497 1.57724 1.59648 1.61098 1.61715 Alpha virt. eigenvalues -- 1.63295 1.63777 1.64839 1.65337 1.67249 Alpha virt. eigenvalues -- 1.67497 1.68023 1.68876 1.69588 1.70618 Alpha virt. eigenvalues -- 1.70937 1.71206 1.72072 1.72758 1.72870 Alpha virt. eigenvalues -- 1.73130 1.74436 1.74709 1.74940 1.75956 Alpha virt. eigenvalues -- 1.76492 1.76719 1.77089 1.77615 1.77886 Alpha virt. eigenvalues -- 1.78292 1.78597 1.79047 1.79727 1.79864 Alpha virt. eigenvalues -- 1.80600 1.81284 1.81525 1.81951 1.82386 Alpha virt. eigenvalues -- 1.82475 1.82908 1.83839 1.84152 1.85202 Alpha virt. eigenvalues -- 1.85970 1.86179 1.86510 1.87969 1.88176 Alpha virt. eigenvalues -- 1.88665 1.89752 1.90500 1.90766 1.91616 Alpha virt. eigenvalues -- 1.92032 1.93092 1.94237 1.94569 1.95733 Alpha virt. eigenvalues -- 1.96017 1.96653 1.97371 1.97666 1.98612 Alpha virt. eigenvalues -- 1.99730 2.00162 2.00537 2.01258 2.02152 Alpha virt. eigenvalues -- 2.02598 2.03122 2.03582 2.04677 2.04958 Alpha virt. eigenvalues -- 2.05782 2.06967 2.07756 2.08991 2.09637 Alpha virt. eigenvalues -- 2.10157 2.11486 2.12546 2.12705 2.13264 Alpha virt. eigenvalues -- 2.13989 2.15458 2.15926 2.16605 2.17529 Alpha virt. eigenvalues -- 2.18319 2.19369 2.19973 2.20267 2.21291 Alpha virt. eigenvalues -- 2.21582 2.23693 2.24557 2.25479 2.25986 Alpha virt. eigenvalues -- 2.28006 2.30290 2.30585 2.31150 2.32508 Alpha virt. eigenvalues -- 2.33168 2.35029 2.35450 2.37740 2.38546 Alpha virt. eigenvalues -- 2.39455 2.39918 2.40443 2.42385 2.43004 Alpha virt. eigenvalues -- 2.43888 2.45068 2.46177 2.46935 2.47284 Alpha virt. eigenvalues -- 2.47951 2.48724 2.48888 2.49784 2.50063 Alpha virt. eigenvalues -- 2.51789 2.52899 2.53870 2.55718 2.57597 Alpha virt. eigenvalues -- 2.58365 2.59131 2.61142 2.62333 2.62620 Alpha virt. eigenvalues -- 2.62638 2.62971 2.63720 2.64000 2.65523 Alpha virt. eigenvalues -- 2.67088 2.68200 2.68409 2.69608 2.70352 Alpha virt. eigenvalues -- 2.72933 2.73939 2.74417 2.76328 2.77613 Alpha virt. eigenvalues -- 2.77908 2.80013 2.82230 2.83052 2.83464 Alpha virt. eigenvalues -- 2.85397 2.86154 2.86997 2.88229 2.90907 Alpha virt. eigenvalues -- 2.92407 2.92984 2.94420 2.96781 2.97680 Alpha virt. eigenvalues -- 2.98614 3.00432 3.00874 3.02854 3.04156 Alpha virt. eigenvalues -- 3.05345 3.07158 3.12336 3.23182 3.38428 Alpha virt. eigenvalues -- 3.47811 3.49665 3.73025 3.75348 3.76763 Alpha virt. eigenvalues -- 3.78716 3.82431 3.83279 3.88293 3.90228 Alpha virt. eigenvalues -- 3.94029 3.94877 3.97064 3.98317 4.02660 Alpha virt. eigenvalues -- 4.04577 4.05491 4.08013 4.12749 4.15734 Alpha virt. eigenvalues -- 4.20940 4.22487 4.27378 4.29428 4.34060 Alpha virt. eigenvalues -- 4.35576 4.38809 4.42835 4.48717 4.54709 Alpha virt. eigenvalues -- 4.57871 4.63220 4.66502 4.68728 4.70317 Alpha virt. eigenvalues -- 4.70896 4.76110 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.241234 2 P 1.279602 3 O -0.637669 4 O -0.493088 5 O -0.567303 6 O -0.650057 7 O -0.640483 8 O -0.669990 9 O -0.651425 10 O -0.635140 11 O -0.643401 12 O -0.647652 13 O -0.571491 14 O -0.493771 15 O -0.519206 16 O -0.589739 17 O -0.552380 18 O -0.445140 19 O -0.531805 20 O -0.495943 21 N -0.498151 22 N -0.704964 23 C -0.067619 24 C 0.362466 25 C 0.254675 26 C 0.151731 27 C -0.006779 28 C 0.084282 29 C 0.042355 30 C 0.115947 31 C 0.088688 32 C -0.007336 33 C 0.618126 34 C 0.815258 35 C 0.625889 36 C 0.110124 37 C -0.255044 38 H 0.468240 39 H 0.473977 40 H 0.443753 41 H 0.412621 42 H 0.413725 43 H 0.437645 44 H 0.414512 45 H 0.437772 46 H 0.358133 47 H 0.182776 48 H 0.191207 49 H 0.186145 50 H 0.172316 51 H 0.165604 52 H 0.196826 53 H 0.148490 54 H 0.184643 55 H 0.160916 56 H 0.195432 57 H 0.182629 58 H 0.187577 59 H 0.170262 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.241234 2 P 1.279602 3 O -0.637669 4 O -0.493088 5 O -0.567303 6 O -0.181818 7 O -0.166506 8 O -0.226237 9 O -0.238804 10 O -0.221415 11 O -0.205756 12 O -0.233139 13 O -0.133719 14 O -0.493771 15 O -0.519206 16 O -0.589739 17 O -0.552380 18 O -0.445140 19 O -0.531805 20 O -0.495943 21 N -0.498151 22 N -0.346832 23 C 0.306364 24 C 0.548611 25 C 0.426991 26 C 0.317335 27 C 0.190047 28 C 0.232772 29 C 0.226998 30 C 0.276863 31 C 0.284121 32 C 0.175293 33 C 0.618126 34 C 0.815258 35 C 0.625889 36 C 0.297701 37 C -0.084782 38 H 0.000000 39 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 29398.2435 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4871 Y= 5.4145 Z= -3.7951 Tot= 6.7773 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C15H22N2O18P2\MILO\24-Dec-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\UDPglucuronate_3467\\0,1\P,0.02 05766233,-0.112456828,0.7646230253\P,0.698264027,1.935078909,2.7249867 545\O,0.2576631218,1.4389443683,1.2171495346\O,0.6772972273,-0.0516050 901,-0.6862539297\O,-0.4907093936,1.4354987419,3.6891829749\O,0.977775 8079,-0.95689395,1.7230409135\O,0.5821064888,3.5041756444,2.6114797268 \O,-2.1324528785,3.5943987145,2.5267052443\O,0.9522107593,0.0390903127 ,-6.1204832034\O,-1.1133490416,-0.7005722391,-4.6541116389\O,-4.150122 8583,0.5504093178,1.9121078739\O,-4.5883795354,3.636686805,3.685599525 4\O,-3.3612189641,-0.7513310302,5.3625427802\O,2.105628362,-0.45666332 79,-3.1769744524\O,-2.4784033179,1.6674554697,4.6770788721\O,-1.405302 8167,-0.5236959011,0.8034766818\O,1.9984696735,1.3516876085,3.11159998 4\O,-5.4941767402,-0.2842690518,4.8487953124\O,2.0612949312,-3.4241953 602,-3.7424391726\O,6.4623758789,-4.6044826583,-4.085535983\N,3.541775 689,-1.8082164055,-4.4641245982\N,4.2732282272,-3.9607849297,-3.933489 455\C,0.2652917041,-0.9819390555,-1.720774264\C,-1.8847148111,1.322354 8555,3.4297654246\C,2.5052692655,-0.7679381667,-4.4995565742\C,0.68211 99567,-0.4232378598,-3.0636228911\C,-2.4333448463,2.2164665192,2.31180 69786\C,1.2323259414,-1.0903929808,-5.3156621204\C,0.1347065562,-1.254 1436871,-4.2359337928\C,-3.9407639957,1.9197916038,2.2031719509\C,-4.6 311654506,2.2074121944,3.5454523366\C,-3.9070068387,1.5283080236,4.722 9736843\C,-4.3463023739,0.0661713949,4.9495762814\C,3.2061741206,-3.09 19517146,-4.0184384356\C,5.6381475344,-3.7163882306,-4.2134275884\C,4. 8571365991,-1.4752728151,-4.7348306152\C,5.8824795354,-2.3471650271,-4 .6409214054\H,1.6662360718,-0.4114861931,2.1753995614\H,-0.3747112753, 3.7888144892,2.6024196106\H,-2.7734765787,3.9384943704,3.1831059095\H, -0.0112016878,0.181782313,-6.0440980802\H,-1.6512993476,-1.4120148398, -5.0340121159\H,-3.4443603196,0.221066053,1.3224333207\H,-5.093088183, 3.8941645647,4.4728411011\H,-2.5433182413,-0.2213672234,5.444609172\H, 4.042140774,-4.896576305,-3.6178163349\H,-0.8220631461,-1.0991795688,- 1.6874149408\H,0.7561581993,-1.9449685351,-1.551805703\H,-2.0845758862 ,0.2751669575,3.1884449159\H,2.9795751102,0.1017931862,-4.9640836369\H ,0.3214938013,0.6100772915,-3.1617440933\H,-1.9666871038,1.9464243323, 1.3663457168\H,1.3572816225,-1.9912227462,-5.9287935204\H,0.0344091627 ,-2.3039937826,-3.9583567343\H,-4.381023126,2.5792305331,1.4420659364\ H,-5.66133828,1.8387912812,3.5167968536\H,-4.1903774819,2.0579291387,5 .641573643\H,5.0069039267,-0.4455051932,-5.0400946636\H,6.8979138043,- 2.0532993105,-4.8698264105\\Version=IA64L-G03RevC.02\State=1-A\HF=-273 1.2231426\RMSD=7.134e-09\RMSF=3.309e-05\Dipole=-1.6184392,1.6914077,-1 .2764957\PG=C01 [X(C15H22N2O18P2)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 6 hours 14 minutes 13.9 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 24 02:59:59 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19961.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2833. 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 24-Dec-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 ------------------------------------------------- ------------------- UDPglucuronate_3467 ------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,0.0205766233,-0.112456828,0.7646230253 P,0,0.698264027,1.935078909,2.7249867545 O,0,0.2576631218,1.4389443683,1.2171495346 O,0,0.6772972273,-0.0516050901,-0.6862539297 O,0,-0.4907093936,1.4354987419,3.6891829749 O,0,0.9777758079,-0.95689395,1.7230409135 O,0,0.5821064888,3.5041756444,2.6114797268 O,0,-2.1324528785,3.5943987145,2.5267052443 O,0,0.9522107593,0.0390903127,-6.1204832034 O,0,-1.1133490416,-0.7005722391,-4.6541116389 O,0,-4.1501228583,0.5504093178,1.9121078739 O,0,-4.5883795354,3.636686805,3.6855995254 O,0,-3.3612189641,-0.7513310302,5.3625427802 O,0,2.105628362,-0.4566633279,-3.1769744524 O,0,-2.4784033179,1.6674554697,4.6770788721 O,0,-1.4053028167,-0.5236959011,0.8034766818 O,0,1.9984696735,1.3516876085,3.111599984 O,0,-5.4941767402,-0.2842690518,4.8487953124 O,0,2.0612949312,-3.4241953602,-3.7424391726 O,0,6.4623758789,-4.6044826583,-4.085535983 N,0,3.541775689,-1.8082164055,-4.4641245982 N,0,4.2732282272,-3.9607849297,-3.933489455 C,0,0.2652917041,-0.9819390555,-1.720774264 C,0,-1.8847148111,1.3223548555,3.4297654246 C,0,2.5052692655,-0.7679381667,-4.4995565742 C,0,0.6821199567,-0.4232378598,-3.0636228911 C,0,-2.4333448463,2.2164665192,2.3118069786 C,0,1.2323259414,-1.0903929808,-5.3156621204 C,0,0.1347065562,-1.2541436871,-4.2359337928 C,0,-3.9407639957,1.9197916038,2.2031719509 C,0,-4.6311654506,2.2074121944,3.5454523366 C,0,-3.9070068387,1.5283080236,4.7229736843 C,0,-4.3463023739,0.0661713949,4.9495762814 C,0,3.2061741206,-3.0919517146,-4.0184384356 C,0,5.6381475344,-3.7163882306,-4.2134275884 C,0,4.8571365991,-1.4752728151,-4.7348306152 C,0,5.8824795354,-2.3471650271,-4.6409214054 H,0,1.6662360718,-0.4114861931,2.1753995614 H,0,-0.3747112753,3.7888144892,2.6024196106 H,0,-2.7734765787,3.9384943704,3.1831059095 H,0,-0.0112016878,0.181782313,-6.0440980802 H,0,-1.6512993476,-1.4120148398,-5.0340121159 H,0,-3.4443603196,0.221066053,1.3224333207 H,0,-5.093088183,3.8941645647,4.4728411011 H,0,-2.5433182413,-0.2213672234,5.444609172 H,0,4.042140774,-4.896576305,-3.6178163349 H,0,-0.8220631461,-1.0991795688,-1.6874149408 H,0,0.7561581993,-1.9449685351,-1.551805703 H,0,-2.0845758862,0.2751669575,3.1884449159 H,0,2.9795751102,0.1017931862,-4.9640836369 H,0,0.3214938013,0.6100772915,-3.1617440933 H,0,-1.9666871038,1.9464243323,1.3663457168 H,0,1.3572816225,-1.9912227462,-5.9287935204 H,0,0.0344091627,-2.3039937826,-3.9583567343 H,0,-4.381023126,2.5792305331,1.4420659364 H,0,-5.66133828,1.8387912812,3.5167968536 H,0,-4.1903774819,2.0579291387,5.641573643 H,0,5.0069039267,-0.4455051932,-5.0400946636 H,0,6.8979138043,-2.0532993105,-4.8698264105 Recover connectivity data from disk. Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.512514 -0.502540 0.287230 2 15 0 2.274146 -2.177390 -1.320944 3 8 0 1.246552 -0.906389 -1.114887 4 8 0 -0.916585 -0.094797 -0.288488 5 8 0 3.501243 -1.884196 -0.320353 6 8 0 0.370501 -1.884107 1.073979 7 8 0 2.802160 -1.949912 -2.789921 8 8 0 4.346002 0.211891 -2.217806 9 8 0 -5.049185 3.120518 -1.771058 10 8 0 -3.026699 3.766776 -0.203963 11 8 0 4.007922 2.035682 0.987515 12 8 0 6.639631 1.387406 -1.361165 13 8 0 5.641332 -0.805076 2.854186 14 8 0 -3.721262 0.350463 -0.874509 15 8 0 5.462976 -0.955973 0.199912 16 8 0 1.225813 0.561186 1.037863 17 8 0 1.602294 -3.453576 -1.004221 18 8 0 6.662319 1.191976 2.823172 19 8 0 -5.141568 0.616579 1.778768 20 8 0 -8.357357 -2.628910 1.702525 21 7 0 -5.971853 -0.008571 -0.281294 22 7 0 -6.751868 -1.000459 1.682855 23 6 0 -1.762585 0.837517 0.433021 24 6 0 4.079647 -0.644693 0.070073 25 6 0 -5.035735 0.861042 -1.006027 26 6 0 -2.800202 1.384074 -0.522888 27 6 0 3.884267 0.522739 -0.904190 28 6 0 -5.010406 2.348720 -0.585833 29 6 0 -3.634688 2.512381 0.105552 30 6 0 4.575928 1.747441 -0.276623 31 6 0 6.065415 1.448881 -0.045568 32 6 0 6.277423 0.116853 0.698004 33 6 0 6.192131 0.253236 2.233028 34 6 0 -5.893983 -0.083157 1.114275 35 6 0 -7.665327 -1.871998 1.044802 36 6 0 -6.819041 -0.843787 -0.987689 37 6 0 -7.647182 -1.734526 -0.403643 38 1 0 0.493580 -2.680042 0.501777 39 1 0 3.449371 -1.190432 -2.820075 40 1 0 5.320996 0.309661 -2.219727 41 1 0 -4.384418 3.825303 -1.645668 42 1 0 -3.241301 4.393385 0.503971 43 1 0 3.049655 1.846289 0.975777 44 1 0 7.601906 1.293398 -1.283945 45 1 0 5.411078 -1.468656 2.173597 46 1 0 -6.709757 -1.059530 2.694534 47 1 0 -1.147773 1.654595 0.822367 48 1 0 -2.256916 0.310027 1.254189 49 1 0 3.654545 -0.381635 1.042118 50 1 0 -5.351570 0.822579 -2.052904 51 1 0 -2.304849 1.768893 -1.425084 52 1 0 2.823116 0.745430 -0.998836 53 1 0 -5.847196 2.600410 0.077094 54 1 0 -3.736100 2.371128 1.182147 55 1 0 4.499239 2.596112 -0.970774 56 1 0 6.514155 2.250151 0.549879 57 1 0 7.302473 -0.220111 0.497126 58 1 0 -6.773701 -0.724283 -2.064583 59 1 0 -8.303100 -2.365194 -0.988358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1902426 0.0364146 0.0349072 463 basis functions, 723 primitive gaussians, 463 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5028.8660381020 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RPBE+HF-PBE) = -2714.53061311 A.U. after 13 cycles Convg = 0.2741D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 463 NOA= 150 NOB= 150 NVA= 313 NVB= 313 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. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 449.9237 Anisotropy = 215.9616 XX= 471.6319 YX= 91.2867 ZX= 66.2352 XY= 75.0654 YY= 475.2878 ZY= 45.5643 XZ= 60.7873 YZ= 66.0508 ZZ= 402.8513 Eigenvalues: 364.3293 391.5437 593.8980 2 P Isotropic = 448.9010 Anisotropy = 253.5886 XX= 414.3123 YX= 91.6124 ZX= -44.6308 XY= 117.3149 YY= 524.9074 ZY= -72.5335 XZ= -49.2819 YZ= -56.8261 ZZ= 407.4832 Eigenvalues: 349.8905 378.8523 617.9601 3 O Isotropic = 190.4491 Anisotropy = 82.6109 XX= 187.6635 YX= -21.4260 ZX= -24.7059 XY= -39.0337 YY= 196.5207 ZY= 28.5773 XZ= -34.3510 YZ= 16.3982 ZZ= 187.1630 Eigenvalues: 156.2539 169.5703 245.5230 4 O Isotropic = 258.7387 Anisotropy = 122.7803 XX= 309.7315 YX= -14.1813 ZX= 39.5835 XY= 9.4327 YY= 212.7828 ZY= -27.2627 XZ= 58.8415 YZ= -30.7012 ZZ= 253.7019 Eigenvalues: 193.0886 242.5353 340.5923 5 O Isotropic = 243.6759 Anisotropy = 131.3104 XX= 311.1447 YX= 2.4372 ZX= 55.2011 XY= -25.9306 YY= 199.7127 ZY= -11.3898 XZ= 36.6355 YZ= 10.4605 ZZ= 220.1703 Eigenvalues: 195.6779 204.1336 331.2161 6 O Isotropic = 252.9716 Anisotropy = 91.7519 XX= 238.6444 YX= 14.2252 ZX= -13.0299 XY= 12.9153 YY= 286.5154 ZY= -38.7896 XZ= -7.5992 YZ= -46.6984 ZZ= 233.7552 Eigenvalues: 209.6866 235.0888 314.1396 7 O Isotropic = 252.8095 Anisotropy = 94.4504 XX= 230.0788 YX= 0.0753 ZX= -27.3496 XY= -4.3081 YY= 224.0252 ZY= -15.3494 XZ= -28.4624 YZ= -15.4801 ZZ= 304.3246 Eigenvalues: 214.4903 228.1618 315.7764 8 O Isotropic = 325.9567 Anisotropy = 50.2093 XX= 338.3306 YX= 21.1042 ZX= -7.1535 XY= 24.7998 YY= 318.0795 ZY= 31.3725 XZ= 8.1777 YZ= 17.3861 ZZ= 321.4601 Eigenvalues: 289.2510 329.1897 359.4296 9 O Isotropic = 318.8174 Anisotropy = 66.2448 XX= 302.4619 YX= 22.2443 ZX= -1.3233 XY= 22.7258 YY= 334.2764 ZY= 28.5658 XZ= 28.3580 YZ= 18.6277 ZZ= 319.7138 Eigenvalues: 290.7398 302.7316 362.9806 10 O Isotropic = 328.1894 Anisotropy = 77.6484 XX= 294.7257 YX= -35.0653 ZX= -19.3520 XY= 0.7450 YY= 350.9206 ZY= 17.0270 XZ= -13.4946 YZ= 38.6058 ZZ= 338.9220 Eigenvalues: 288.0220 316.5913 379.9550 11 O Isotropic = 313.6680 Anisotropy = 79.6553 XX= 363.4894 YX= 11.2778 ZX= -6.1480 XY= 4.4283 YY= 301.6796 ZY= 30.4752 XZ= 27.9173 YZ= 18.2188 ZZ= 275.8350 Eigenvalues: 260.9142 313.3183 366.7715 12 O Isotropic = 307.2433 Anisotropy = 102.8927 XX= 368.6527 YX= -22.3401 ZX= -30.2771 XY= -29.7464 YY= 272.7456 ZY= -11.5244 XZ= 5.9127 YZ= -25.7308 ZZ= 280.3315 Eigenvalues: 250.8685 295.0229 375.8384 13 O Isotropic = 171.2657 Anisotropy = 191.2508 XX= 260.3103 YX= -87.0597 ZX= -70.4670 XY= -66.6250 YY= 137.2526 ZY= -175.8673 XZ= -32.6302 YZ= -90.2682 ZZ= 116.2343 Eigenvalues: -34.3784 249.4094 298.7662 14 O Isotropic = 268.2123 Anisotropy = 77.0052 XX= 301.1041 YX= -14.6796 ZX= 5.0792 XY= -14.2565 YY= 308.1575 ZY= 14.0816 XZ= -3.8310 YZ= -17.7319 ZZ= 195.3754 Eigenvalues: 195.3444 289.7434 319.5491 15 O Isotropic = 299.4253 Anisotropy = 61.6158 XX= 294.2353 YX= 4.2226 ZX= 4.2371 XY= -0.9853 YY= 329.3030 ZY= 18.8197 XZ= -1.6928 YZ= 35.2177 ZZ= 274.7376 Eigenvalues: 263.6127 294.1607 340.5025 16 O Isotropic = 221.8206 Anisotropy = 54.9243 XX= 215.0306 YX= 24.4035 ZX= 2.6789 XY= 38.6147 YY= 228.8664 ZY= 17.7313 XZ= 0.7348 YZ= 11.1915 ZZ= 221.5648 Eigenvalues: 187.7894 219.2355 258.4368 17 O Isotropic = 217.0525 Anisotropy = 71.8480 XX= 207.9869 YX= 19.1813 ZX= -2.9985 XY= 22.2405 YY= 257.4194 ZY= -6.4962 XZ= 9.9396 YZ= 3.2230 ZZ= 185.7513 Eigenvalues: 184.8163 201.3901 264.9512 18 O Isotropic = -60.8882 Anisotropy = 621.3118 XX= 212.3715 YX= -278.1704 ZX= 18.7400 XY= -288.9286 YY= -220.8851 ZY= -20.6929 XZ= -7.9651 YZ= -46.9167 ZZ= -174.1511 Eigenvalues: -365.1784 -170.8059 353.3196 19 O Isotropic = 39.4570 Anisotropy = 423.3845 XX= 81.3569 YX= -232.4752 ZX= -72.8880 XY= -216.8700 YY= 106.2475 ZY= -16.2689 XZ= -42.8662 YZ= -1.2443 ZZ= -69.2335 Eigenvalues: -157.9547 -45.3877 321.7133 20 O Isotropic = -71.5508 Anisotropy = 612.9957 XX= 3.7057 YX= -343.1880 ZX= 58.4932 XY= -338.4813 YY= -15.0952 ZY= 103.4362 XZ= 30.5735 YZ= 77.5151 ZZ= -203.2628 Eigenvalues: -394.9716 -156.7937 337.1130 21 N Isotropic = 136.1973 Anisotropy = 104.9693 XX= 148.9415 YX= -60.7350 ZX= 11.4449 XY= -65.9244 YY= 136.1033 ZY= 8.7267 XZ= -9.7466 YZ= -6.3578 ZZ= 123.5472 Eigenvalues: 78.8214 123.5938 206.1769 22 N Isotropic = 127.6661 Anisotropy = 53.6885 XX= 159.3786 YX= -5.6092 ZX= 7.3437 XY= -4.0184 YY= 157.0595 ZY= 14.8801 XZ= 0.6112 YZ= 10.8646 ZZ= 66.5603 Eigenvalues: 64.5410 154.9989 163.4585 23 C Isotropic = 141.7074 Anisotropy = 58.7450 XX= 151.2739 YX= -28.6146 ZX= -6.9071 XY= -32.0008 YY= 139.6730 ZY= 13.9600 XZ= -10.1653 YZ= 10.9609 ZZ= 134.1753 Eigenvalues: 113.6079 130.6435 180.8708 24 C Isotropic = 118.0328 Anisotropy = 35.6760 XX= 129.9770 YX= 11.2874 ZX= 8.8281 XY= 10.2093 YY= 120.2637 ZY= 1.0234 XZ= 16.2412 YZ= 10.3484 ZZ= 103.8578 Eigenvalues: 98.7245 113.5573 141.8168 25 C Isotropic = 112.2057 Anisotropy = 21.6019 XX= 122.5063 YX= -7.0972 ZX= 3.0489 XY= -4.3204 YY= 118.5266 ZY= 0.0296 XZ= -1.5408 YZ= -1.9792 ZZ= 95.5842 Eigenvalues: 95.5326 114.4775 126.6070 26 C Isotropic = 129.4576 Anisotropy = 49.7364 XX= 139.6153 YX= 4.9906 ZX= 10.0607 XY= 22.6460 YY= 146.0608 ZY= 20.0702 XZ= -0.9645 YZ= 18.6030 ZZ= 102.6966 Eigenvalues: 95.3156 130.4419 162.6152 27 C Isotropic = 145.2272 Anisotropy = 48.1889 XX= 132.7818 YX= 2.7551 ZX= -17.4328 XY= -1.4293 YY= 137.7624 ZY= 14.2177 XZ= -23.0170 YZ= 8.3169 ZZ= 165.1374 Eigenvalues: 121.0468 137.2817 177.3532 28 C Isotropic = 138.7462 Anisotropy = 24.1714 XX= 130.3687 YX= -1.6140 ZX= 1.3182 XY= -6.4680 YY= 150.3668 ZY= -10.0972 XZ= 5.6261 YZ= -5.7507 ZZ= 135.5031 Eigenvalues: 128.6177 132.7605 154.8605 29 C Isotropic = 138.5965 Anisotropy = 44.8674 XX= 146.6345 YX= 9.3305 ZX= 4.1002 XY= 8.7259 YY= 164.7685 ZY= -3.6225 XZ= 5.6335 YZ= 1.4343 ZZ= 104.3866 Eigenvalues: 103.7582 143.5232 168.5081 30 C Isotropic = 143.7382 Anisotropy = 46.3318 XX= 136.9840 YX= -4.9970 ZX= -15.2635 XY= -3.6002 YY= 128.7792 ZY= 1.0545 XZ= -19.7346 YZ= 8.6827 ZZ= 165.4514 Eigenvalues: 126.4828 130.1057 174.6261 31 C Isotropic = 142.0158 Anisotropy = 53.2978 XX= 135.4079 YX= -4.2681 ZX= -25.6931 XY= -3.9353 YY= 125.1125 ZY= 5.2079 XZ= -17.5977 YZ= 4.2840 ZZ= 165.5269 Eigenvalues: 122.8138 125.6859 177.5476 32 C Isotropic = 132.2720 Anisotropy = 27.9701 XX= 122.8491 YX= 14.6426 ZX= 4.5840 XY= 14.6478 YY= 141.4446 ZY= -2.1364 XZ= 14.2678 YZ= 2.8681 ZZ= 132.5221 Eigenvalues: 111.5827 134.3145 150.9187 33 C Isotropic = 59.1487 Anisotropy = 77.8324 XX= 99.8064 YX= -19.7216 ZX= 34.3020 XY= -19.1108 YY= 73.6005 ZY= 50.6522 XZ= 27.4825 YZ= 37.7036 ZZ= 4.0393 Eigenvalues: -27.7313 94.1405 111.0370 34 C Isotropic = 73.6580 Anisotropy = 70.5141 XX= 100.9750 YX= -22.5433 ZX= 24.9820 XY= -20.7050 YY= 95.8954 ZY= 34.5606 XZ= 30.1855 YZ= 41.4416 ZZ= 24.1036 Eigenvalues: -3.3567 103.6632 120.6674 35 C Isotropic = 65.6367 Anisotropy = 86.6096 XX= 80.6973 YX= -38.8851 ZX= -53.0291 XY= -40.0927 YY= 86.3874 ZY= -45.2343 XZ= -41.0100 YZ= -33.0895 ZZ= 29.8254 Eigenvalues: -24.6611 98.1948 123.3764 36 C Isotropic = 78.0929 Anisotropy = 111.3576 XX= 119.5113 YX= -32.6065 ZX= -21.0658 XY= -34.8129 YY= 117.0995 ZY= -13.2950 XZ= -28.8027 YZ= -19.7527 ZZ= -2.3321 Eigenvalues: -11.4685 93.4158 152.3313 37 C Isotropic = 113.2327 Anisotropy = 93.7516 XX= 130.0696 YX= -45.0490 ZX= -30.2350 XY= -45.5167 YY= 130.4515 ZY= -24.9651 XZ= -27.1481 YZ= -21.0478 ZZ= 79.1770 Eigenvalues: 45.3334 118.6308 175.7337 38 H Isotropic = 25.6380 Anisotropy = 18.1351 XX= 20.2911 YX= -1.5391 ZX= -5.7344 XY= -1.9323 YY= 34.4010 ZY= 5.5889 XZ= -5.8960 YZ= 6.3368 ZZ= 22.2219 Eigenvalues: 14.9798 24.2062 37.7281 39 H Isotropic = 23.9335 Anisotropy = 24.1960 XX= 23.9828 YX= 14.2322 ZX= -1.8727 XY= 14.2604 YY= 27.4340 ZY= 0.9057 XZ= -2.0621 YZ= 1.7221 ZZ= 20.3837 Eigenvalues: 10.7854 20.9509 40.0642 40 H Isotropic = 27.7537 Anisotropy = 24.2211 XX= 42.2894 YX= 6.3329 ZX= -1.2847 XY= 6.7984 YY= 16.7738 ZY= 0.9425 XZ= -1.0417 YZ= 3.1836 ZZ= 24.1978 Eigenvalues: 14.6393 24.7206 43.9011 41 H Isotropic = 29.4806 Anisotropy = 17.6550 XX= 29.7247 YX= 8.4696 ZX= 5.9796 XY= 9.1287 YY= 34.4636 ZY= -4.8215 XZ= 5.3740 YZ= -1.8578 ZZ= 24.2536 Eigenvalues: 17.0374 30.1538 41.2506 42 H Isotropic = 31.9393 Anisotropy = 22.6774 XX= 24.2385 YX= -1.4637 ZX= -2.5292 XY= 0.1239 YY= 39.3197 ZY= 10.0720 XZ= -1.0255 YZ= 11.0975 ZZ= 32.2596 Eigenvalues: 23.3026 25.4576 47.0576 43 H Isotropic = 30.5989 Anisotropy = 23.4436 XX= 45.3266 YX= 3.6078 ZX= -3.4045 XY= 3.9304 YY= 23.6050 ZY= 2.2604 XZ= -2.5382 YZ= 3.2895 ZZ= 22.8651 Eigenvalues: 19.5673 26.0015 46.2280 44 H Isotropic = 31.9784 Anisotropy = 21.6796 XX= 45.9218 YX= 0.4022 ZX= -2.6608 XY= -0.7239 YY= 22.6060 ZY= -1.1969 XZ= -3.5666 YZ= -0.2151 ZZ= 27.4074 Eigenvalues: 22.4875 27.0162 46.4315 45 H Isotropic = 23.5927 Anisotropy = 8.2535 XX= 18.3923 YX= 2.2306 ZX= 1.4511 XY= 2.7018 YY= 24.0684 ZY= -2.5540 XZ= 4.1480 YZ= 0.3656 ZZ= 28.3176 Eigenvalues: 16.6934 24.9898 29.0951 46 H Isotropic = 25.9010 Anisotropy = 8.2199 XX= 23.6304 YX= 1.4940 ZX= -0.0082 XY= 1.5921 YY= 22.8349 ZY= -0.8172 XZ= -0.5958 YZ= -1.1452 ZZ= 31.2375 Eigenvalues: 21.6021 24.7198 31.3809 47 H Isotropic = 27.5273 Anisotropy = 9.2759 XX= 31.8227 YX= -4.1380 ZX= 1.9247 XY= -2.3147 YY= 28.1955 ZY= 3.6439 XZ= 2.4574 YZ= 3.4614 ZZ= 22.5639 Eigenvalues: 19.8619 29.0088 33.7113 48 H Isotropic = 27.4753 Anisotropy = 8.9854 XX= 31.2808 YX= -2.2999 ZX= -2.8932 XY= -4.5360 YY= 23.4007 ZY= -0.7110 XZ= -2.9840 YZ= -2.7067 ZZ= 27.7443 Eigenvalues: 21.0299 27.9303 33.4655 49 H Isotropic = 26.3309 Anisotropy = 5.1029 XX= 29.5500 YX= 1.6888 ZX= -0.1685 XY= 0.3404 YY= 23.9936 ZY= 1.8303 XZ= -0.5759 YZ= 1.0589 ZZ= 25.4492 Eigenvalues: 22.9339 26.3260 29.7328 50 H Isotropic = 27.0396 Anisotropy = 6.8494 XX= 27.0977 YX= 2.0541 ZX= 3.4334 XY= 2.3514 YY= 25.0696 ZY= -0.4939 XZ= 3.0671 YZ= -0.0756 ZZ= 28.9514 Eigenvalues: 22.8515 26.6613 31.6059 51 H Isotropic = 27.5780 Anisotropy = 5.5024 XX= 30.3146 YX= 0.1620 ZX= -2.1238 XY= -0.2940 YY= 26.1719 ZY= -2.5983 XZ= -1.9112 YZ= -1.2630 ZZ= 26.2477 Eigenvalues: 23.9197 27.5681 31.2463 52 H Isotropic = 27.4664 Anisotropy = 11.3082 XX= 34.5582 YX= 1.3355 ZX= -1.1784 XY= 1.0241 YY= 24.5056 ZY= 0.2571 XZ= -2.8750 YZ= 1.8820 ZZ= 23.3355 Eigenvalues: 22.2545 25.1396 35.0052 53 H Isotropic = 28.1240 Anisotropy = 7.0392 XX= 28.9555 YX= -2.4001 ZX= -3.7958 XY= -0.3607 YY= 27.8816 ZY= -1.3571 XZ= -5.1666 YZ= -0.6454 ZZ= 27.5349 Eigenvalues: 23.1279 28.4273 32.8168 54 H Isotropic = 27.2596 Anisotropy = 4.6457 XX= 25.0649 YX= 1.6937 ZX= -2.0405 XY= 1.2198 YY= 26.9485 ZY= -1.5983 XZ= -0.5376 YZ= 0.4817 ZZ= 29.7655 Eigenvalues: 24.1306 27.2915 30.3568 55 H Isotropic = 27.7708 Anisotropy = 7.8241 XX= 25.5915 YX= -0.6390 ZX= -0.6633 XY= -0.8212 YY= 30.6772 ZY= -3.1909 XZ= -0.4447 YZ= -4.1863 ZZ= 27.0436 Eigenvalues: 24.2125 26.1130 32.9868 56 H Isotropic = 27.3960 Anisotropy = 8.2347 XX= 25.8129 YX= 3.1665 ZX= 0.9714 XY= 4.3933 YY= 27.4822 ZY= 1.9796 XZ= 1.2630 YZ= 4.0133 ZZ= 28.8927 Eigenvalues: 22.5803 26.7218 32.8858 57 H Isotropic = 27.8870 Anisotropy = 8.9425 XX= 33.6921 YX= -0.6849 ZX= 0.6547 XY= 0.2086 YY= 25.0272 ZY= 0.2475 XZ= 1.6564 YZ= -0.3054 ZZ= 24.9417 Eigenvalues: 24.7916 25.0206 33.8486 58 H Isotropic = 24.8261 Anisotropy = 6.4297 XX= 25.4048 YX= 3.5663 ZX= 1.0074 XY= 3.5924 YY= 24.6956 ZY= 0.6302 XZ= 1.5371 YZ= 0.9796 ZZ= 24.3780 Eigenvalues: 21.4283 23.9376 29.1126 59 H Isotropic = 26.2938 Anisotropy = 4.2707 XX= 26.5978 YX= 2.6899 ZX= 0.3300 XY= 2.5912 YY= 26.0284 ZY= 0.1237 XZ= 0.8434 YZ= 0.6778 ZZ= 26.2552 Eigenvalues: 23.6537 26.0867 29.1409 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.96308 -76.96205 -19.19025 -19.18860 -19.18712 Alpha occ. eigenvalues -- -19.17714 -19.17059 -19.16897 -19.16583 -19.16304 Alpha occ. eigenvalues -- -19.16064 -19.16032 -19.15048 -19.13482 -19.11938 Alpha occ. eigenvalues -- -19.11758 -19.11750 -19.10622 -19.10321 -19.10002 Alpha occ. eigenvalues -- -14.41273 -14.38584 -10.34666 -10.32948 -10.32268 Alpha occ. eigenvalues -- -10.30403 -10.29711 -10.28187 -10.27307 -10.26791 Alpha occ. eigenvalues -- -10.26725 -10.26567 -10.26243 -10.25859 -10.25527 Alpha occ. eigenvalues -- -10.25086 -10.20295 -6.75307 -6.75299 -4.88686 Alpha occ. eigenvalues -- -4.88623 -4.88568 -4.88538 -4.88434 -4.88404 Alpha occ. eigenvalues -- -1.17747 -1.16056 -1.14660 -1.13931 -1.12484 Alpha occ. eigenvalues -- -1.11790 -1.10725 -1.09743 -1.09548 -1.09097 Alpha occ. eigenvalues -- -1.08679 -1.08073 -1.07613 -1.07226 -1.07111 Alpha occ. eigenvalues -- -1.05688 -1.02958 -1.02285 -1.01330 -0.97149 Alpha occ. eigenvalues -- -0.84838 -0.84328 -0.83472 -0.83247 -0.80448 Alpha occ. eigenvalues -- -0.75370 -0.74250 -0.72962 -0.72462 -0.69389 Alpha occ. eigenvalues -- -0.67642 -0.65347 -0.65189 -0.64019 -0.63341 Alpha occ. eigenvalues -- -0.62870 -0.61473 -0.61225 -0.60421 -0.59535 Alpha occ. eigenvalues -- -0.58967 -0.58477 -0.57691 -0.56690 -0.55611 Alpha occ. eigenvalues -- -0.55058 -0.54879 -0.53668 -0.53590 -0.53086 Alpha occ. eigenvalues -- -0.51768 -0.51257 -0.50838 -0.50525 -0.49156 Alpha occ. eigenvalues -- -0.49133 -0.48865 -0.48352 -0.47130 -0.46716 Alpha occ. eigenvalues -- -0.46377 -0.45937 -0.45711 -0.45429 -0.44420 Alpha occ. eigenvalues -- -0.44260 -0.43941 -0.43126 -0.42969 -0.42504 Alpha occ. eigenvalues -- -0.42487 -0.41839 -0.41081 -0.40951 -0.40335 Alpha occ. eigenvalues -- -0.39515 -0.39311 -0.38818 -0.38750 -0.38558 Alpha occ. eigenvalues -- -0.37961 -0.37679 -0.37029 -0.36805 -0.35825 Alpha occ. eigenvalues -- -0.35612 -0.35486 -0.34912 -0.34049 -0.33325 Alpha occ. eigenvalues -- -0.32932 -0.32636 -0.32273 -0.32018 -0.31926 Alpha occ. eigenvalues -- -0.31664 -0.31399 -0.31309 -0.29916 -0.29239 Alpha occ. eigenvalues -- -0.29112 -0.28271 -0.27518 -0.27361 -0.26029 Alpha virt. eigenvalues -- -0.03502 0.00716 0.01005 0.03731 0.04792 Alpha virt. eigenvalues -- 0.05703 0.07145 0.07693 0.07996 0.09178 Alpha virt. eigenvalues -- 0.10412 0.10719 0.10814 0.11624 0.12156 Alpha virt. eigenvalues -- 0.12519 0.13096 0.13537 0.14105 0.14131 Alpha virt. eigenvalues -- 0.14591 0.14745 0.15419 0.15533 0.15983 Alpha virt. eigenvalues -- 0.16114 0.16251 0.16972 0.17872 0.18061 Alpha virt. eigenvalues -- 0.18184 0.18871 0.19263 0.19484 0.19998 Alpha virt. eigenvalues -- 0.20595 0.20811 0.21457 0.22068 0.22395 Alpha virt. eigenvalues -- 0.22906 0.23600 0.23761 0.24153 0.24584 Alpha virt. eigenvalues -- 0.25075 0.25311 0.25819 0.26588 0.27879 Alpha virt. eigenvalues -- 0.28588 0.29381 0.29955 0.30535 0.30779 Alpha virt. eigenvalues -- 0.31503 0.32324 0.34735 0.35209 0.37281 Alpha virt. eigenvalues -- 0.37516 0.41945 0.43334 0.44591 0.45727 Alpha virt. eigenvalues -- 0.46698 0.47563 0.49821 0.51291 0.52567 Alpha virt. eigenvalues -- 0.53881 0.55353 0.57271 0.63989 0.64628 Alpha virt. eigenvalues -- 0.65169 0.65758 0.66521 0.66656 0.67260 Alpha virt. eigenvalues -- 0.69021 0.69841 0.70295 0.70513 0.70906 Alpha virt. eigenvalues -- 0.71565 0.72129 0.72226 0.72624 0.73133 Alpha virt. eigenvalues -- 0.74221 0.75153 0.75343 0.75788 0.76216 Alpha virt. eigenvalues -- 0.77108 0.77640 0.78566 0.78863 0.79623 Alpha virt. eigenvalues -- 0.79957 0.80431 0.80962 0.82331 0.82962 Alpha virt. eigenvalues -- 0.83404 0.83676 0.86346 0.86551 0.88340 Alpha virt. eigenvalues -- 0.88948 0.89035 0.91928 0.92890 0.93349 Alpha virt. eigenvalues -- 0.93743 0.94058 0.95573 0.96480 0.96985 Alpha virt. eigenvalues -- 0.97729 0.98220 0.98878 0.99662 1.01213 Alpha virt. eigenvalues -- 1.01722 1.02134 1.02683 1.03683 1.04413 Alpha virt. eigenvalues -- 1.04873 1.05709 1.06003 1.07227 1.08072 Alpha virt. eigenvalues -- 1.08574 1.08735 1.09647 1.10476 1.10770 Alpha virt. eigenvalues -- 1.11468 1.11830 1.12251 1.12935 1.14275 Alpha virt. eigenvalues -- 1.16255 1.18657 1.20562 1.22110 1.22890 Alpha virt. eigenvalues -- 1.23829 1.26557 1.31831 1.35222 1.38033 Alpha virt. eigenvalues -- 1.43102 1.43424 1.44860 1.45188 1.46877 Alpha virt. eigenvalues -- 1.48548 1.49267 1.49591 1.50936 1.52121 Alpha virt. eigenvalues -- 1.52282 1.53912 1.54490 1.54946 1.56037 Alpha virt. eigenvalues -- 1.56383 1.56429 1.56851 1.57394 1.57543 Alpha virt. eigenvalues -- 1.58261 1.58504 1.58756 1.59388 1.59951 Alpha virt. eigenvalues -- 1.60114 1.60404 1.62101 1.63373 1.64151 Alpha virt. eigenvalues -- 1.64427 1.64667 1.65260 1.65693 1.66580 Alpha virt. eigenvalues -- 1.66844 1.67948 1.68935 1.69672 1.70417 Alpha virt. eigenvalues -- 1.71004 1.71685 1.72232 1.73059 1.73476 Alpha virt. eigenvalues -- 1.74548 1.75363 1.76499 1.77828 1.78742 Alpha virt. eigenvalues -- 1.80285 1.81609 1.82232 1.84420 1.86434 Alpha virt. eigenvalues -- 1.88502 1.90185 1.91271 1.93727 1.96049 Alpha virt. eigenvalues -- 1.97034 1.98471 2.00542 2.01122 2.01752 Alpha virt. eigenvalues -- 2.02512 2.03080 2.05527 2.06306 2.06747 Alpha virt. eigenvalues -- 2.07275 2.07348 2.08642 2.09583 2.11320 Alpha virt. eigenvalues -- 2.12422 2.12806 2.13244 2.14071 2.15003 Alpha virt. eigenvalues -- 2.15701 2.17572 2.17910 2.18709 2.20450 Alpha virt. eigenvalues -- 2.20877 2.22117 2.22296 2.24256 2.27172 Alpha virt. eigenvalues -- 2.27553 2.29172 2.31259 2.31405 2.32955 Alpha virt. eigenvalues -- 2.34018 2.34732 2.37933 2.39209 2.40009 Alpha virt. eigenvalues -- 2.40771 2.42661 2.42854 2.44338 2.45481 Alpha virt. eigenvalues -- 2.46073 2.49193 2.50272 2.51567 2.54387 Alpha virt. eigenvalues -- 2.55999 2.59483 2.60507 2.61621 2.62165 Alpha virt. eigenvalues -- 2.63267 2.63536 2.64081 2.64933 2.65653 Alpha virt. eigenvalues -- 2.69097 2.70133 2.70751 2.71054 2.75254 Alpha virt. eigenvalues -- 2.76637 2.77006 2.78167 2.78886 2.80283 Alpha virt. eigenvalues -- 2.80332 2.80983 2.81115 2.81177 2.82203 Alpha virt. eigenvalues -- 2.84365 2.89167 2.89807 2.94350 3.03006 Alpha virt. eigenvalues -- 3.08048 3.11661 3.13949 3.15927 3.22590 Alpha virt. eigenvalues -- 3.25768 3.27783 3.30751 3.31440 3.33567 Alpha virt. eigenvalues -- 3.36269 3.41521 3.46245 3.46788 3.50462 Alpha virt. eigenvalues -- 3.57331 3.60662 3.63749 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.265400 2 P 1.284538 3 O -0.650920 4 O -0.546071 5 O -0.601371 6 O -0.508304 7 O -0.504706 8 O -0.494712 9 O -0.486194 10 O -0.468134 11 O -0.477837 12 O -0.477060 13 O -0.467854 14 O -0.511615 15 O -0.531441 16 O -0.532578 17 O -0.506097 18 O -0.480661 19 O -0.529905 20 O -0.498516 21 N -0.838559 22 N -0.762481 23 C -0.025465 24 C 0.377645 25 C 0.342022 26 C 0.065491 27 C -0.064742 28 C 0.034632 29 C -0.009535 30 C 0.066925 31 C 0.043283 32 C -0.081607 33 C 0.712884 34 C 0.999571 35 C 0.679587 36 C 0.239538 37 C -0.280877 38 H 0.307917 39 H 0.305253 40 H 0.288730 41 H 0.261373 42 H 0.275778 43 H 0.280573 44 H 0.280052 45 H 0.294424 46 H 0.291440 47 H 0.182858 48 H 0.203752 49 H 0.197100 50 H 0.205136 51 H 0.205422 52 H 0.223193 53 H 0.170206 54 H 0.206383 55 H 0.198001 56 H 0.222279 57 H 0.232811 58 H 0.207857 59 H 0.185186 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.265400 2 P 1.284538 3 O -0.650920 4 O -0.546071 5 O -0.601371 6 O -0.200387 7 O -0.199453 8 O -0.205983 9 O -0.224822 10 O -0.192356 11 O -0.197264 12 O -0.197008 13 O -0.173429 14 O -0.511615 15 O -0.531441 16 O -0.532578 17 O -0.506097 18 O -0.480661 19 O -0.529905 20 O -0.498516 21 N -0.838559 22 N -0.471041 23 C 0.361146 24 C 0.574746 25 C 0.547158 26 C 0.270912 27 C 0.158451 28 C 0.204838 29 C 0.196848 30 C 0.264926 31 C 0.265562 32 C 0.151204 33 C 0.712884 34 C 0.999571 35 C 0.679587 36 C 0.447395 37 C -0.095692 38 H 0.000000 39 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 29395.8243 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7000 Y= 5.8343 Z= -3.4289 Tot= 6.9776 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C15H22N2O18P2\MILO\24-Dec-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\UDPglucuronate_3 467\\0,1\P,0,0.0205766233,-0.112456828,0.7646230253\P,0,0.698264027,1. 935078909,2.7249867545\O,0,0.2576631218,1.4389443683,1.2171495346\O,0, 0.6772972273,-0.0516050901,-0.6862539297\O,0,-0.4907093936,1.435498741 9,3.6891829749\O,0,0.9777758079,-0.95689395,1.7230409135\O,0,0.5821064 888,3.5041756444,2.6114797268\O,0,-2.1324528785,3.5943987145,2.5267052 443\O,0,0.9522107593,0.0390903127,-6.1204832034\O,0,-1.1133490416,-0.7 005722391,-4.6541116389\O,0,-4.1501228583,0.5504093178,1.9121078739\O, 0,-4.5883795354,3.636686805,3.6855995254\O,0,-3.3612189641,-0.75133103 02,5.3625427802\O,0,2.105628362,-0.4566633279,-3.1769744524\O,0,-2.478 4033179,1.6674554697,4.6770788721\O,0,-1.4053028167,-0.5236959011,0.80 34766818\O,0,1.9984696735,1.3516876085,3.111599984\O,0,-5.4941767402,- 0.2842690518,4.8487953124\O,0,2.0612949312,-3.4241953602,-3.7424391726 \O,0,6.4623758789,-4.6044826583,-4.085535983\N,0,3.541775689,-1.808216 4055,-4.4641245982\N,0,4.2732282272,-3.9607849297,-3.933489455\C,0,0.2 652917041,-0.9819390555,-1.720774264\C,0,-1.8847148111,1.3223548555,3. 4297654246\C,0,2.5052692655,-0.7679381667,-4.4995565742\C,0,0.68211995 67,-0.4232378598,-3.0636228911\C,0,-2.4333448463,2.2164665192,2.311806 9786\C,0,1.2323259414,-1.0903929808,-5.3156621204\C,0,0.1347065562,-1. 2541436871,-4.2359337928\C,0,-3.9407639957,1.9197916038,2.2031719509\C ,0,-4.6311654506,2.2074121944,3.5454523366\C,0,-3.9070068387,1.5283080 236,4.7229736843\C,0,-4.3463023739,0.0661713949,4.9495762814\C,0,3.206 1741206,-3.0919517146,-4.0184384356\C,0,5.6381475344,-3.7163882306,-4. 2134275884\C,0,4.8571365991,-1.4752728151,-4.7348306152\C,0,5.88247953 54,-2.3471650271,-4.6409214054\H,0,1.6662360718,-0.4114861931,2.175399 5614\H,0,-0.3747112753,3.7888144892,2.6024196106\H,0,-2.7734765787,3.9 384943704,3.1831059095\H,0,-0.0112016878,0.181782313,-6.0440980802\H,0 ,-1.6512993476,-1.4120148398,-5.0340121159\H,0,-3.4443603196,0.2210660 53,1.3224333207\H,0,-5.093088183,3.8941645647,4.4728411011\H,0,-2.5433 182413,-0.2213672234,5.444609172\H,0,4.042140774,-4.896576305,-3.61781 63349\H,0,-0.8220631461,-1.0991795688,-1.6874149408\H,0,0.7561581993,- 1.9449685351,-1.551805703\H,0,-2.0845758862,0.2751669575,3.1884449159\ H,0,2.9795751102,0.1017931862,-4.9640836369\H,0,0.3214938013,0.6100772 915,-3.1617440933\H,0,-1.9666871038,1.9464243323,1.3663457168\H,0,1.35 72816225,-1.9912227462,-5.9287935204\H,0,0.0344091627,-2.3039937826,-3 .9583567343\H,0,-4.381023126,2.5792305331,1.4420659364\H,0,-5.66133828 ,1.8387912812,3.5167968536\H,0,-4.1903774819,2.0579291387,5.641573643\ H,0,5.0069039267,-0.4455051932,-5.0400946636\H,0,6.8979138043,-2.05329 93105,-4.8698264105\\Version=IA64L-G03RevC.02\State=1-A\HF=-2714.53061 31\RMSD=2.741e-09\Dipole=-1.8310485,1.5923807,-1.2835914\PG=C01 [X(C15 H22N2O18P2)]\\@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 5 minutes 29.2 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 24 03:05:39 2006.