-nodelist "dl08" Entering Gaussian System, Link 0=/share/public/g03/g03 Initial command: /share/public/g03/l1.exe /tmp/Gau-13670.inp -scrdir=/tmp/ Entering Link 1 = /share/public/g03/l1.exe PID= 13671. 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 D.01, 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, V. Bakken, 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: IA32L-G03RevD.01 13-Oct-2005 9-Nov-2015 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. %mem=1024mb --------------------- #T B3LYP/6-31G(d) opt --------------------- ----------------------- T-Bu-DFF_OAF geometry-1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -4.36354 -6.7939 -3.45588 6 -5.6879 -6.45751 -3.12841 6 -3.48234 -5.75501 -3.80016 6 -6.11568 -5.13102 -3.14454 6 -3.90952 -4.42833 -3.81646 6 -5.2284 -4.10999 -3.48869 1 -6.3862 -7.2439 -2.85928 1 -2.45441 -5.99156 -4.05678 8 -5.67003 -2.73948 -3.50545 1 -6.60242 -2.7064 -3.25451 6 -2.91835 -3.31328 -4.19835 1 -1.89638 -3.64595 -4.42852 7 -3.24578 -2.08066 -4.23245 6 -2.35415 -1.14666 -4.62631 6 -2.70353 0.21369 -4.6678 6 -1.05037 -1.50726 -5.00639 6 -1.78316 1.17826 -5.07441 6 -0.12955 -0.54315 -5.41309 6 -0.49162 0.80438 -5.44904 1 -0.75837 -2.55254 -4.98211 1 -2.07585 2.22409 -5.09853 1 0.87286 -0.84553 -5.70247 1 0.22565 1.55574 -5.76587 8 -4.03252 0.61384 -4.28406 1 -4.53684 -0.17079 -4.03221 6 -7.57406 -4.7962 -2.78038 1 -8.21122 -5.6577 -2.53561 7 -8.02804 -3.60389 -2.77593 6 -9.3 -3.35762 -2.3965 6 -10.15072 -4.40299 -1.99923 6 -9.81077 -2.04867 -2.38764 6 -11.46404 -4.14904 -1.60742 6 -11.124 -1.79409 -1.99594 6 -11.95699 -2.84321 -1.60392 1 -9.77741 -5.42235 -1.99827 1 -12.10343 -4.97323 -1.30427 1 -11.49707 -0.77388 -1.99708 1 -12.98022 -2.6451 -1.29869 6 -3.89124 -8.25958 -3.43796 6 -2.40355 -8.37397 -3.81915 1 -1.9673 -7.38968 -4.02398 1 -1.81931 -8.83273 -3.01335 1 -2.26765 -8.98842 -4.71641 6 -4.06181 -8.8866 -2.04177 1 -3.28283 -9.63083 -1.84071 1 -4.00415 -8.12727 -1.2536 1 -5.03103 -9.38908 -1.94572 6 -4.69248 -9.11906 -4.43339 1 -4.07662 -9.92304 -4.85225 1 -5.55943 -9.5846 -3.95092 1 -5.06421 -8.51764 -5.27078 8 -8.96264 -0.95656 -2.78963 1 -8.09335 -1.30455 -3.02763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 estimate D2E/DX2 ! ! R2 R(1,3) 1.4051 estimate D2E/DX2 ! ! R3 R(1,39) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.3939 estimate D2E/DX2 ! ! R5 R(2,7) 1.0856 estimate D2E/DX2 ! ! R6 R(3,5) 1.3939 estimate D2E/DX2 ! ! R7 R(3,8) 1.0856 estimate D2E/DX2 ! ! R8 R(4,6) 1.3958 estimate D2E/DX2 ! ! R9 R(4,26) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3958 estimate D2E/DX2 ! ! R11 R(5,11) 1.54 estimate D2E/DX2 ! ! R12 R(6,9) 1.44 estimate D2E/DX2 ! ! R13 R(9,10) 0.9661 estimate D2E/DX2 ! ! R14 R(10,28) 1.7513 estimate D2E/DX2 ! ! R15 R(11,12) 1.0991 estimate D2E/DX2 ! ! R16 R(11,13) 1.2758 estimate D2E/DX2 ! ! R17 R(13,14) 1.35 estimate D2E/DX2 ! ! R18 R(14,15) 1.4051 estimate D2E/DX2 ! ! R19 R(14,16) 1.4051 estimate D2E/DX2 ! ! R20 R(15,17) 1.3939 estimate D2E/DX2 ! ! R21 R(15,24) 1.44 estimate D2E/DX2 ! ! R22 R(16,18) 1.3939 estimate D2E/DX2 ! ! R23 R(16,20) 1.0856 estimate D2E/DX2 ! ! R24 R(17,19) 1.3958 estimate D2E/DX2 ! ! R25 R(17,21) 1.0863 estimate D2E/DX2 ! ! R26 R(18,19) 1.3958 estimate D2E/DX2 ! ! R27 R(18,22) 1.0863 estimate D2E/DX2 ! ! R28 R(19,23) 1.086 estimate D2E/DX2 ! ! R29 R(24,25) 0.9661 estimate D2E/DX2 ! ! R30 R(26,27) 1.0991 estimate D2E/DX2 ! ! R31 R(26,28) 1.2758 estimate D2E/DX2 ! ! R32 R(28,29) 1.35 estimate D2E/DX2 ! ! R33 R(29,30) 1.4051 estimate D2E/DX2 ! ! R34 R(29,31) 1.4051 estimate D2E/DX2 ! ! R35 R(30,32) 1.3939 estimate D2E/DX2 ! ! R36 R(30,35) 1.0856 estimate D2E/DX2 ! ! R37 R(31,33) 1.3939 estimate D2E/DX2 ! ! R38 R(31,52) 1.44 estimate D2E/DX2 ! ! R39 R(32,34) 1.3958 estimate D2E/DX2 ! ! R40 R(32,36) 1.0863 estimate D2E/DX2 ! ! R41 R(33,34) 1.3958 estimate D2E/DX2 ! ! R42 R(33,37) 1.0863 estimate D2E/DX2 ! ! R43 R(34,38) 1.086 estimate D2E/DX2 ! ! R44 R(39,40) 1.54 estimate D2E/DX2 ! ! R45 R(39,44) 1.54 estimate D2E/DX2 ! ! R46 R(39,48) 1.54 estimate D2E/DX2 ! ! R47 R(40,41) 1.096 estimate D2E/DX2 ! ! R48 R(40,42) 1.096 estimate D2E/DX2 ! ! R49 R(40,43) 1.096 estimate D2E/DX2 ! ! R50 R(44,45) 1.096 estimate D2E/DX2 ! ! R51 R(44,46) 1.096 estimate D2E/DX2 ! ! R52 R(44,47) 1.096 estimate D2E/DX2 ! ! R53 R(48,49) 1.096 estimate D2E/DX2 ! ! R54 R(48,50) 1.096 estimate D2E/DX2 ! ! R55 R(48,51) 1.096 estimate D2E/DX2 ! ! R56 R(52,53) 0.9661 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1119 estimate D2E/DX2 ! ! A2 A(2,1,39) 120.9441 estimate D2E/DX2 ! ! A3 A(3,1,39) 120.9441 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.9574 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.3831 estimate D2E/DX2 ! ! A6 A(4,2,7) 119.6595 estimate D2E/DX2 ! ! A7 A(1,3,5) 120.9574 estimate D2E/DX2 ! ! A8 A(1,3,8) 119.3831 estimate D2E/DX2 ! ! A9 A(5,3,8) 119.6595 estimate D2E/DX2 ! ! A10 A(2,4,6) 120.2599 estimate D2E/DX2 ! ! A11 A(2,4,26) 119.6574 estimate D2E/DX2 ! ! A12 A(6,4,26) 120.0828 estimate D2E/DX2 ! ! A13 A(3,5,6) 120.2599 estimate D2E/DX2 ! ! A14 A(3,5,11) 119.6574 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.0828 estimate D2E/DX2 ! ! A16 A(4,6,5) 119.4536 estimate D2E/DX2 ! ! A17 A(4,6,9) 120.2732 estimate D2E/DX2 ! ! A18 A(5,6,9) 120.2732 estimate D2E/DX2 ! ! A19 A(6,9,10) 108.9987 estimate D2E/DX2 ! ! A20 A(5,11,12) 115.5449 estimate D2E/DX2 ! ! A21 A(5,11,13) 122.7509 estimate D2E/DX2 ! ! A22 A(12,11,13) 121.6987 estimate D2E/DX2 ! ! A23 A(11,13,14) 120.4455 estimate D2E/DX2 ! ! A24 A(13,14,15) 120.9441 estimate D2E/DX2 ! ! A25 A(13,14,16) 120.9441 estimate D2E/DX2 ! ! A26 A(15,14,16) 118.1119 estimate D2E/DX2 ! ! A27 A(14,15,17) 120.9574 estimate D2E/DX2 ! ! A28 A(14,15,24) 119.3831 estimate D2E/DX2 ! ! A29 A(17,15,24) 119.6595 estimate D2E/DX2 ! ! A30 A(14,16,18) 120.9574 estimate D2E/DX2 ! ! A31 A(14,16,20) 119.3831 estimate D2E/DX2 ! ! A32 A(18,16,20) 119.6595 estimate D2E/DX2 ! ! A33 A(15,17,19) 120.2599 estimate D2E/DX2 ! ! A34 A(15,17,21) 119.6574 estimate D2E/DX2 ! ! A35 A(19,17,21) 120.0828 estimate D2E/DX2 ! ! A36 A(16,18,19) 120.2599 estimate D2E/DX2 ! ! A37 A(16,18,22) 119.6574 estimate D2E/DX2 ! ! A38 A(19,18,22) 120.0828 estimate D2E/DX2 ! ! A39 A(17,19,18) 119.4536 estimate D2E/DX2 ! ! A40 A(17,19,23) 120.2732 estimate D2E/DX2 ! ! A41 A(18,19,23) 120.2732 estimate D2E/DX2 ! ! A42 A(15,24,25) 108.9987 estimate D2E/DX2 ! ! A43 A(4,26,27) 115.5449 estimate D2E/DX2 ! ! A44 A(4,26,28) 122.7509 estimate D2E/DX2 ! ! A45 A(27,26,28) 121.6987 estimate D2E/DX2 ! ! A46 A(26,28,29) 120.4455 estimate D2E/DX2 ! ! A47 A(28,29,30) 120.9441 estimate D2E/DX2 ! ! A48 A(28,29,31) 120.9441 estimate D2E/DX2 ! ! A49 A(30,29,31) 118.1119 estimate D2E/DX2 ! ! A50 A(29,30,32) 120.9574 estimate D2E/DX2 ! ! A51 A(29,30,35) 119.3831 estimate D2E/DX2 ! ! A52 A(32,30,35) 119.6595 estimate D2E/DX2 ! ! A53 A(29,31,33) 120.9574 estimate D2E/DX2 ! ! A54 A(29,31,52) 119.3831 estimate D2E/DX2 ! ! A55 A(33,31,52) 119.6595 estimate D2E/DX2 ! ! A56 A(30,32,34) 120.2599 estimate D2E/DX2 ! ! A57 A(30,32,36) 119.6574 estimate D2E/DX2 ! ! A58 A(34,32,36) 120.0828 estimate D2E/DX2 ! ! A59 A(31,33,34) 120.2599 estimate D2E/DX2 ! ! A60 A(31,33,37) 119.6574 estimate D2E/DX2 ! ! A61 A(34,33,37) 120.0828 estimate D2E/DX2 ! ! A62 A(32,34,33) 119.4536 estimate D2E/DX2 ! ! A63 A(32,34,38) 120.2732 estimate D2E/DX2 ! ! A64 A(33,34,38) 120.2732 estimate D2E/DX2 ! ! A65 A(1,39,40) 111.3513 estimate D2E/DX2 ! ! A66 A(1,39,44) 111.3513 estimate D2E/DX2 ! ! A67 A(1,39,48) 111.3513 estimate D2E/DX2 ! ! A68 A(40,39,44) 107.5275 estimate D2E/DX2 ! ! A69 A(40,39,48) 107.5274 estimate D2E/DX2 ! ! A70 A(44,39,48) 107.5274 estimate D2E/DX2 ! ! A71 A(39,40,41) 111.3513 estimate D2E/DX2 ! ! A72 A(39,40,42) 111.3513 estimate D2E/DX2 ! ! A73 A(39,40,43) 111.3513 estimate D2E/DX2 ! ! A74 A(41,40,42) 107.5275 estimate D2E/DX2 ! ! A75 A(41,40,43) 107.5274 estimate D2E/DX2 ! ! A76 A(42,40,43) 107.5274 estimate D2E/DX2 ! ! A77 A(39,44,45) 111.3513 estimate D2E/DX2 ! ! A78 A(39,44,46) 111.3513 estimate D2E/DX2 ! ! A79 A(39,44,47) 111.3513 estimate D2E/DX2 ! ! A80 A(45,44,46) 107.5275 estimate D2E/DX2 ! ! A81 A(45,44,47) 107.5274 estimate D2E/DX2 ! ! A82 A(46,44,47) 107.5274 estimate D2E/DX2 ! ! A83 A(39,48,49) 111.3513 estimate D2E/DX2 ! ! A84 A(39,48,50) 111.3513 estimate D2E/DX2 ! ! A85 A(39,48,51) 111.3513 estimate D2E/DX2 ! ! A86 A(49,48,50) 107.5275 estimate D2E/DX2 ! ! A87 A(49,48,51) 107.5274 estimate D2E/DX2 ! ! A88 A(50,48,51) 107.5274 estimate D2E/DX2 ! ! A89 A(31,52,53) 108.9987 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(39,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(39,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,3,8) 180.0 estimate D2E/DX2 ! ! D7 D(39,1,3,5) -180.0 estimate D2E/DX2 ! ! D8 D(39,1,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,39,40) -179.5 estimate D2E/DX2 ! ! D10 D(2,1,39,44) -59.5 estimate D2E/DX2 ! ! D11 D(2,1,39,48) 60.5 estimate D2E/DX2 ! ! D12 D(3,1,39,40) 0.5 estimate D2E/DX2 ! ! D13 D(3,1,39,44) 120.5 estimate D2E/DX2 ! ! D14 D(3,1,39,48) -119.5 estimate D2E/DX2 ! ! D15 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D16 D(1,2,4,26) 180.0 estimate D2E/DX2 ! ! D17 D(7,2,4,6) 180.0 estimate D2E/DX2 ! ! D18 D(7,2,4,26) 0.0 estimate D2E/DX2 ! ! D19 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(1,3,5,11) 180.0 estimate D2E/DX2 ! ! D21 D(8,3,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(8,3,5,11) 0.0 estimate D2E/DX2 ! ! D23 D(2,4,6,5) 0.0 estimate D2E/DX2 ! ! D24 D(2,4,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(26,4,6,5) -180.0 estimate D2E/DX2 ! ! D26 D(26,4,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(2,4,26,27) -0.8437 estimate D2E/DX2 ! ! D28 D(2,4,26,28) 180.0 estimate D2E/DX2 ! ! D29 D(6,4,26,27) 179.1563 estimate D2E/DX2 ! ! D30 D(6,4,26,28) 0.0 estimate D2E/DX2 ! ! D31 D(3,5,6,4) 0.0 estimate D2E/DX2 ! ! D32 D(3,5,6,9) 180.0 estimate D2E/DX2 ! ! D33 D(11,5,6,4) 180.0 estimate D2E/DX2 ! ! D34 D(11,5,6,9) 0.0 estimate D2E/DX2 ! ! D35 D(3,5,11,12) -0.8437 estimate D2E/DX2 ! ! D36 D(3,5,11,13) 180.0 estimate D2E/DX2 ! ! D37 D(6,5,11,12) 179.1563 estimate D2E/DX2 ! ! D38 D(6,5,11,13) 0.0 estimate D2E/DX2 ! ! D39 D(4,6,9,10) 0.0 estimate D2E/DX2 ! ! D40 D(5,6,9,10) 180.0 estimate D2E/DX2 ! ! D41 D(5,11,13,14) -177.2933 estimate D2E/DX2 ! ! D42 D(12,11,13,14) 3.6014 estimate D2E/DX2 ! ! D43 D(11,13,14,15) -180.0 estimate D2E/DX2 ! ! D44 D(11,13,14,16) 0.0 estimate D2E/DX2 ! ! D45 D(13,14,15,17) 180.0 estimate D2E/DX2 ! ! D46 D(13,14,15,24) 0.0 estimate D2E/DX2 ! ! D47 D(16,14,15,17) 0.0 estimate D2E/DX2 ! ! D48 D(16,14,15,24) 180.0 estimate D2E/DX2 ! ! D49 D(13,14,16,18) 180.0 estimate D2E/DX2 ! ! D50 D(13,14,16,20) 0.0 estimate D2E/DX2 ! ! D51 D(15,14,16,18) 0.0 estimate D2E/DX2 ! ! D52 D(15,14,16,20) 180.0 estimate D2E/DX2 ! ! D53 D(14,15,17,19) 0.0 estimate D2E/DX2 ! ! D54 D(14,15,17,21) 180.0 estimate D2E/DX2 ! ! D55 D(24,15,17,19) 180.0 estimate D2E/DX2 ! ! D56 D(24,15,17,21) 0.0 estimate D2E/DX2 ! ! D57 D(14,15,24,25) 0.0 estimate D2E/DX2 ! ! D58 D(17,15,24,25) 180.0 estimate D2E/DX2 ! ! D59 D(14,16,18,19) 0.0 estimate D2E/DX2 ! ! D60 D(14,16,18,22) 180.0 estimate D2E/DX2 ! ! D61 D(20,16,18,19) 180.0 estimate D2E/DX2 ! ! D62 D(20,16,18,22) 0.0 estimate D2E/DX2 ! ! D63 D(15,17,19,18) 0.0 estimate D2E/DX2 ! ! D64 D(15,17,19,23) 180.0 estimate D2E/DX2 ! ! D65 D(21,17,19,18) 180.0 estimate D2E/DX2 ! ! D66 D(21,17,19,23) 0.0 estimate D2E/DX2 ! ! D67 D(16,18,19,17) 0.0 estimate D2E/DX2 ! ! D68 D(16,18,19,23) 180.0 estimate D2E/DX2 ! ! D69 D(22,18,19,17) 180.0 estimate D2E/DX2 ! ! D70 D(22,18,19,23) 0.0 estimate D2E/DX2 ! ! D71 D(4,26,28,29) -177.2933 estimate D2E/DX2 ! ! D72 D(27,26,28,29) 3.6014 estimate D2E/DX2 ! ! D73 D(26,28,29,30) 0.0 estimate D2E/DX2 ! ! D74 D(26,28,29,31) -180.0 estimate D2E/DX2 ! ! D75 D(28,29,30,32) 180.0 estimate D2E/DX2 ! ! D76 D(28,29,30,35) 0.0 estimate D2E/DX2 ! ! D77 D(31,29,30,32) 0.0 estimate D2E/DX2 ! ! D78 D(31,29,30,35) 180.0 estimate D2E/DX2 ! ! D79 D(28,29,31,33) 180.0 estimate D2E/DX2 ! ! D80 D(28,29,31,52) 0.0 estimate D2E/DX2 ! ! D81 D(30,29,31,33) 0.0 estimate D2E/DX2 ! ! D82 D(30,29,31,52) 180.0 estimate D2E/DX2 ! ! D83 D(29,30,32,34) 0.0 estimate D2E/DX2 ! ! D84 D(29,30,32,36) 180.0 estimate D2E/DX2 ! ! D85 D(35,30,32,34) 180.0 estimate D2E/DX2 ! ! D86 D(35,30,32,36) 0.0 estimate D2E/DX2 ! ! D87 D(29,31,33,34) 0.0 estimate D2E/DX2 ! ! D88 D(29,31,33,37) 180.0 estimate D2E/DX2 ! ! D89 D(52,31,33,34) 180.0 estimate D2E/DX2 ! ! D90 D(52,31,33,37) 0.0 estimate D2E/DX2 ! ! D91 D(29,31,52,53) 0.0 estimate D2E/DX2 ! ! D92 D(33,31,52,53) 180.0 estimate D2E/DX2 ! ! D93 D(30,32,34,33) 0.0 estimate D2E/DX2 ! ! D94 D(30,32,34,38) 180.0 estimate D2E/DX2 ! ! D95 D(36,32,34,33) 180.0 estimate D2E/DX2 ! ! D96 D(36,32,34,38) 0.0 estimate D2E/DX2 ! ! D97 D(31,33,34,32) 0.0 estimate D2E/DX2 ! ! D98 D(31,33,34,38) 180.0 estimate D2E/DX2 ! ! D99 D(37,33,34,32) -180.0 estimate D2E/DX2 ! ! D100 D(37,33,34,38) 0.0 estimate D2E/DX2 ! ! D101 D(1,39,40,41) 0.3179 estimate D2E/DX2 ! ! D102 D(1,39,40,42) 120.318 estimate D2E/DX2 ! ! D103 D(1,39,40,43) -119.682 estimate D2E/DX2 ! ! D104 D(44,39,40,41) -121.9182 estimate D2E/DX2 ! ! D105 D(44,39,40,42) -1.9182 estimate D2E/DX2 ! ! D106 D(44,39,40,43) 118.0818 estimate D2E/DX2 ! ! D107 D(48,39,40,41) 122.5541 estimate D2E/DX2 ! ! D108 D(48,39,40,42) -117.4459 estimate D2E/DX2 ! ! D109 D(48,39,40,43) 2.5541 estimate D2E/DX2 ! ! D110 D(1,39,44,45) -147.78 estimate D2E/DX2 ! ! D111 D(1,39,44,46) -27.78 estimate D2E/DX2 ! ! D112 D(1,39,44,47) 92.22 estimate D2E/DX2 ! ! D113 D(40,39,44,45) -25.5439 estimate D2E/DX2 ! ! D114 D(40,39,44,46) 94.4562 estimate D2E/DX2 ! ! D115 D(40,39,44,47) -145.5438 estimate D2E/DX2 ! ! D116 D(48,39,44,45) 89.9838 estimate D2E/DX2 ! ! D117 D(48,39,44,46) -150.0161 estimate D2E/DX2 ! ! D118 D(48,39,44,47) -30.0161 estimate D2E/DX2 ! ! D119 D(1,39,48,49) 147.7379 estimate D2E/DX2 ! ! D120 D(1,39,48,50) -92.262 estimate D2E/DX2 ! ! D121 D(1,39,48,51) 27.7379 estimate D2E/DX2 ! ! D122 D(40,39,48,49) 25.5018 estimate D2E/DX2 ! ! D123 D(40,39,48,50) 145.5018 estimate D2E/DX2 ! ! D124 D(40,39,48,51) -94.4982 estimate D2E/DX2 ! ! D125 D(44,39,48,49) -90.0259 estimate D2E/DX2 ! ! D126 D(44,39,48,50) 29.9741 estimate D2E/DX2 ! ! D127 D(44,39,48,51) 149.9741 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 282 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009335 3.288291 -0.000047 2 6 0 -1.196613 2.567579 0.024310 3 6 0 1.213130 2.563987 -0.024422 4 6 0 -1.199015 1.173729 0.024298 5 6 0 1.211376 1.170136 -0.024447 6 6 0 0.005132 0.468286 -0.000084 7 1 0 -2.138835 3.106392 0.043388 8 1 0 2.156954 3.099989 -0.043486 9 8 0 0.002985 -0.971713 -0.000102 10 1 0 -0.910797 -1.284871 0.018363 11 6 0 2.548403 0.406443 -0.051519 12 1 0 3.451225 1.032463 -0.084355 13 7 0 2.615636 -0.867605 -0.052934 14 6 0 3.813494 -1.489450 -0.022212 15 6 0 3.899742 -2.891909 -0.023439 16 6 0 5.009414 -0.752603 0.011899 17 6 0 5.136362 -3.534240 0.008275 18 6 0 6.246332 -1.394359 0.043623 19 6 0 6.315695 -2.788418 0.041962 20 1 0 4.966827 0.332131 0.013499 21 1 0 5.178433 -4.619705 0.006660 22 1 0 7.157732 -0.803869 0.069692 23 1 0 7.279307 -3.288658 0.066676 24 8 0 2.691177 -3.674070 -0.058006 25 1 0 1.931149 -3.077912 -0.076988 26 6 0 -2.538312 0.414025 0.051350 27 1 0 -3.439265 1.042732 0.084202 28 7 0 -2.609344 -0.859818 0.052731 29 6 0 -3.809051 -1.478088 0.021994 30 6 0 -5.002769 -0.737678 -0.012098 31 6 0 -3.899479 -2.880283 0.023184 32 6 0 -6.241594 -1.375743 -0.043839 33 6 0 -5.138009 -3.518924 -0.008547 34 6 0 -6.315113 -2.769589 -0.042214 35 1 0 -4.956948 0.346925 -0.013669 36 1 0 -7.151229 -0.782538 -0.069893 37 1 0 -5.183315 -4.604259 -0.006960 38 1 0 -7.280212 -3.266953 -0.066941 39 6 0 0.011631 4.828289 -0.000026 40 6 0 1.446167 5.386844 -0.041531 41 1 0 2.187752 4.580357 -0.068715 42 1 0 1.605553 6.011794 -0.927613 43 1 0 1.660278 6.002552 0.839473 44 6 0 -0.740335 5.390119 -1.220885 45 1 0 -0.305718 6.339031 -1.555224 46 1 0 -0.704053 4.694251 -2.066792 47 1 0 -1.795745 5.573793 -0.989625 48 6 0 -0.668432 5.389979 1.262360 49 1 0 -0.214706 6.338481 1.571528 50 1 0 -1.735299 5.574372 1.092350 51 1 0 -0.583913 4.693691 2.104469 52 8 0 -2.693252 -3.666045 0.057731 53 1 0 -1.931449 -3.072156 0.076728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1505130 0.1020133 0.0616175 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2524.2481611960 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) 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) 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) = -1264.10203824 A.U. after 15 cycles Convg = 0.4596D-08 -V/T = 2.0094 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17425 -19.15695 -19.15219 -14.36274 -14.32673 Alpha occ. eigenvalues -- -10.26390 -10.26151 -10.26140 -10.24296 -10.23606 Alpha occ. eigenvalues -- -10.23071 -10.21781 -10.21101 -10.21089 -10.20951 Alpha occ. eigenvalues -- -10.20937 -10.20619 -10.20519 -10.20350 -10.20219 Alpha occ. eigenvalues -- -10.19890 -10.19779 -10.18877 -10.18459 -10.18319 Alpha occ. eigenvalues -- -10.18214 -10.18014 -10.18013 -10.17779 -1.03648 Alpha occ. eigenvalues -- -1.02561 -1.01334 -0.97094 -0.94206 -0.87642 Alpha occ. eigenvalues -- -0.85542 -0.83812 -0.82532 -0.78768 -0.75760 Alpha occ. eigenvalues -- -0.75255 -0.74230 -0.73579 -0.72934 -0.69748 Alpha occ. eigenvalues -- -0.69104 -0.67516 -0.65877 -0.63260 -0.62179 Alpha occ. eigenvalues -- -0.61041 -0.59753 -0.58877 -0.57261 -0.55999 Alpha occ. eigenvalues -- -0.54476 -0.53521 -0.53139 -0.51576 -0.50014 Alpha occ. eigenvalues -- -0.49472 -0.48031 -0.47945 -0.46425 -0.46180 Alpha occ. eigenvalues -- -0.45775 -0.44704 -0.44351 -0.44280 -0.44014 Alpha occ. eigenvalues -- -0.43505 -0.42900 -0.42469 -0.41856 -0.41057 Alpha occ. eigenvalues -- -0.40864 -0.39692 -0.39260 -0.38482 -0.37860 Alpha occ. eigenvalues -- -0.37763 -0.37535 -0.36918 -0.36766 -0.36415 Alpha occ. eigenvalues -- -0.35886 -0.35193 -0.34568 -0.33755 -0.33735 Alpha occ. eigenvalues -- -0.33295 -0.33163 -0.32433 -0.32174 -0.31586 Alpha occ. eigenvalues -- -0.28849 -0.28325 -0.25165 -0.24365 -0.24078 Alpha occ. eigenvalues -- -0.22870 -0.22067 -0.20495 Alpha virt. eigenvalues -- -0.07863 -0.05871 -0.00476 0.00445 0.00765 Alpha virt. eigenvalues -- 0.01923 0.04334 0.05124 0.06489 0.07238 Alpha virt. eigenvalues -- 0.08005 0.08648 0.10333 0.10452 0.11548 Alpha virt. eigenvalues -- 0.12186 0.12288 0.12472 0.13196 0.13963 Alpha virt. eigenvalues -- 0.14609 0.15989 0.16086 0.16483 0.16645 Alpha virt. eigenvalues -- 0.17081 0.17472 0.18105 0.18190 0.19014 Alpha virt. eigenvalues -- 0.19040 0.19559 0.20552 0.20962 0.22020 Alpha virt. eigenvalues -- 0.22737 0.22783 0.23890 0.24740 0.26312 Alpha virt. eigenvalues -- 0.26491 0.27362 0.28033 0.28567 0.29562 Alpha virt. eigenvalues -- 0.30788 0.30949 0.31675 0.32465 0.33940 Alpha virt. eigenvalues -- 0.34871 0.35304 0.36161 0.36944 0.37955 Alpha virt. eigenvalues -- 0.38997 0.40697 0.41939 0.45376 0.46508 Alpha virt. eigenvalues -- 0.48300 0.48539 0.49134 0.49299 0.50612 Alpha virt. eigenvalues -- 0.50877 0.51347 0.51623 0.51679 0.52854 Alpha virt. eigenvalues -- 0.53555 0.53971 0.54369 0.54580 0.54912 Alpha virt. eigenvalues -- 0.55300 0.55711 0.55893 0.56488 0.56970 Alpha virt. eigenvalues -- 0.57940 0.58829 0.59149 0.59339 0.59638 Alpha virt. eigenvalues -- 0.60004 0.60277 0.60646 0.60986 0.61075 Alpha virt. eigenvalues -- 0.61364 0.61677 0.61784 0.61921 0.62560 Alpha virt. eigenvalues -- 0.62627 0.63211 0.64039 0.64527 0.65067 Alpha virt. eigenvalues -- 0.65897 0.66041 0.66823 0.67091 0.67417 Alpha virt. eigenvalues -- 0.69058 0.69873 0.70195 0.71303 0.72462 Alpha virt. eigenvalues -- 0.74489 0.75102 0.75604 0.76312 0.76732 Alpha virt. eigenvalues -- 0.77352 0.78014 0.78964 0.79320 0.79616 Alpha virt. eigenvalues -- 0.79863 0.80666 0.81187 0.82240 0.82891 Alpha virt. eigenvalues -- 0.83032 0.84041 0.84286 0.84354 0.84461 Alpha virt. eigenvalues -- 0.85605 0.85671 0.86685 0.87031 0.88285 Alpha virt. eigenvalues -- 0.89074 0.89983 0.90786 0.91357 0.91578 Alpha virt. eigenvalues -- 0.91914 0.92272 0.92557 0.92648 0.93229 Alpha virt. eigenvalues -- 0.94825 0.95299 0.96293 0.96680 0.96729 Alpha virt. eigenvalues -- 0.97496 0.98501 0.98612 0.99148 0.99785 Alpha virt. eigenvalues -- 1.00418 1.00974 1.02052 1.02265 1.02393 Alpha virt. eigenvalues -- 1.04035 1.05061 1.05959 1.07977 1.08952 Alpha virt. eigenvalues -- 1.09781 1.11552 1.11921 1.12863 1.13259 Alpha virt. eigenvalues -- 1.15059 1.16017 1.17027 1.17565 1.19781 Alpha virt. eigenvalues -- 1.20705 1.21442 1.22692 1.23021 1.23791 Alpha virt. eigenvalues -- 1.24627 1.26274 1.27805 1.28549 1.29384 Alpha virt. eigenvalues -- 1.29498 1.29820 1.30618 1.31080 1.32059 Alpha virt. eigenvalues -- 1.33253 1.34431 1.35373 1.37257 1.38573 Alpha virt. eigenvalues -- 1.39858 1.40458 1.40882 1.42079 1.43393 Alpha virt. eigenvalues -- 1.43679 1.44719 1.45071 1.45358 1.46115 Alpha virt. eigenvalues -- 1.46414 1.47715 1.48330 1.48849 1.49606 Alpha virt. eigenvalues -- 1.50074 1.50234 1.50464 1.53839 1.56479 Alpha virt. eigenvalues -- 1.58909 1.62058 1.64011 1.64511 1.64969 Alpha virt. eigenvalues -- 1.69273 1.70197 1.71637 1.72600 1.73116 Alpha virt. eigenvalues -- 1.73402 1.75239 1.75506 1.76049 1.76443 Alpha virt. eigenvalues -- 1.76940 1.77597 1.78853 1.78940 1.80447 Alpha virt. eigenvalues -- 1.80800 1.81076 1.81534 1.82544 1.83694 Alpha virt. eigenvalues -- 1.84493 1.85769 1.87829 1.88566 1.88744 Alpha virt. eigenvalues -- 1.89835 1.91314 1.91583 1.92092 1.92757 Alpha virt. eigenvalues -- 1.93433 1.94034 1.94792 1.95922 1.98421 Alpha virt. eigenvalues -- 1.98903 1.99079 1.99835 2.00352 2.01013 Alpha virt. eigenvalues -- 2.02168 2.02377 2.04965 2.05172 2.06823 Alpha virt. eigenvalues -- 2.07964 2.09216 2.09895 2.10454 2.10956 Alpha virt. eigenvalues -- 2.12003 2.13682 2.15362 2.15951 2.19511 Alpha virt. eigenvalues -- 2.20911 2.22109 2.22398 2.23179 2.23714 Alpha virt. eigenvalues -- 2.23812 2.24881 2.25178 2.25767 2.26339 Alpha virt. eigenvalues -- 2.27375 2.28797 2.29053 2.29363 2.30329 Alpha virt. eigenvalues -- 2.30614 2.32308 2.32425 2.34285 2.34718 Alpha virt. eigenvalues -- 2.34766 2.36241 2.39603 2.41445 2.42373 Alpha virt. eigenvalues -- 2.44733 2.45297 2.46587 2.46767 2.47934 Alpha virt. eigenvalues -- 2.48552 2.51012 2.52046 2.53585 2.54585 Alpha virt. eigenvalues -- 2.55451 2.56418 2.57599 2.57754 2.58370 Alpha virt. eigenvalues -- 2.59949 2.64237 2.64776 2.66254 2.66890 Alpha virt. eigenvalues -- 2.67068 2.67796 2.69039 2.69112 2.70376 Alpha virt. eigenvalues -- 2.72407 2.73452 2.74154 2.76115 2.76288 Alpha virt. eigenvalues -- 2.78685 2.79482 2.82586 2.83646 2.84195 Alpha virt. eigenvalues -- 2.86921 2.90542 2.91134 2.94619 2.95800 Alpha virt. eigenvalues -- 2.97242 2.97901 3.03650 3.05649 3.13930 Alpha virt. eigenvalues -- 3.24290 3.28049 3.31439 3.43346 3.44854 Alpha virt. eigenvalues -- 3.46686 3.96752 3.99795 4.05979 4.06923 Alpha virt. eigenvalues -- 4.08009 4.09529 4.11215 4.12425 4.13842 Alpha virt. eigenvalues -- 4.14776 4.16690 4.18994 4.21109 4.23555 Alpha virt. eigenvalues -- 4.28909 4.30177 4.30998 4.32701 4.35359 Alpha virt. eigenvalues -- 4.37016 4.40111 4.44374 4.45971 4.47962 Alpha virt. eigenvalues -- 4.50386 4.71764 4.79927 4.83178 4.86535 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.130964 2 C -0.254589 3 C -0.273039 4 C 0.105363 5 C 0.124425 6 C 0.231682 7 H 0.132618 8 H 0.145790 9 O -0.685088 10 H 0.447644 11 C 0.032721 12 H 0.125802 13 N -0.487895 14 C 0.282693 15 C 0.316541 16 C -0.163188 17 C -0.172751 18 C -0.156869 19 C -0.125199 20 H 0.135632 21 H 0.143791 22 H 0.123439 23 H 0.132998 24 O -0.679756 25 H 0.429466 26 C 0.098232 27 H 0.150104 28 N -0.619122 29 C 0.306822 30 C -0.172948 31 C 0.309191 32 C -0.154065 33 C -0.170199 34 C -0.123752 35 H 0.141374 36 H 0.132083 37 H 0.152711 38 H 0.140933 39 C 0.083653 40 C -0.486359 41 H 0.151138 42 H 0.152287 43 H 0.152349 44 C -0.467485 45 H 0.150146 46 H 0.154931 47 H 0.138665 48 C -0.467115 49 H 0.150108 50 H 0.138698 51 H 0.154989 52 O -0.671628 53 H 0.431064 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.130964 2 C -0.121971 3 C -0.127249 4 C 0.105363 5 C 0.124425 6 C 0.231682 7 H 0.000000 8 H 0.000000 9 O -0.237444 10 H 0.000000 11 C 0.158523 12 H 0.000000 13 N -0.487895 14 C 0.282693 15 C 0.316541 16 C -0.027556 17 C -0.028960 18 C -0.033430 19 C 0.007799 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 O -0.250290 25 H 0.000000 26 C 0.248336 27 H 0.000000 28 N -0.619122 29 C 0.306822 30 C -0.031574 31 C 0.309191 32 C -0.021982 33 C -0.017488 34 C 0.017181 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 C 0.083653 40 C -0.030585 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 C -0.023744 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 C -0.023320 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 O -0.240564 53 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 16479.0022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3104 Y= 5.5309 Z= 0.0241 Tot= 5.9941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.068873063 RMS 0.013931670 Step number 1 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01163 0.01163 0.01163 0.01289 Eigenvalues --- 0.01352 0.01352 0.01549 0.01588 0.01930 Eigenvalues --- 0.01930 0.01963 0.02036 0.02036 0.02046 Eigenvalues --- 0.02088 0.02091 0.02091 0.02101 0.02101 Eigenvalues --- 0.02103 0.02131 0.02131 0.02145 0.02145 Eigenvalues --- 0.02146 0.02150 0.02152 0.02152 0.02158 Eigenvalues --- 0.02158 0.02159 0.02159 0.02353 0.02353 Eigenvalues --- 0.03334 0.03334 0.04905 0.04905 0.05372 Eigenvalues --- 0.05372 0.05372 0.05372 0.05372 0.05372 Eigenvalues --- 0.05463 0.07396 0.14869 0.14869 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22000 Eigenvalues --- 0.22000 0.22490 0.22490 0.22506 0.23481 Eigenvalues --- 0.23574 0.24480 0.24480 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28423 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.33780 Eigenvalues --- 0.33780 0.34134 0.34134 0.34134 0.34134 Eigenvalues --- 0.34134 0.34134 0.34134 0.34134 0.34134 Eigenvalues --- 0.35246 0.35246 0.35246 0.35246 0.35279 Eigenvalues --- 0.35279 0.35330 0.35330 0.35330 0.35330 Eigenvalues --- 0.39514 0.39585 0.39585 0.40857 0.41558 Eigenvalues --- 0.41558 0.41941 0.41941 0.41986 0.45047 Eigenvalues --- 0.45215 0.45215 0.45398 0.45673 0.45673 Eigenvalues --- 0.46242 0.46400 0.46400 0.46655 0.46655 Eigenvalues --- 0.46655 0.53475 0.54175 0.54175 0.55021 Eigenvalues --- 0.55021 0.74318 0.743811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.15299512 RMS(Int)= 0.00450153 Iteration 2 RMS(Cart)= 0.01288044 RMS(Int)= 0.00007359 Iteration 3 RMS(Cart)= 0.00006742 RMS(Int)= 0.00007051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65527 -0.00484 0.00000 -0.00510 -0.00507 2.65020 R2 2.65527 0.00492 0.00000 0.00406 0.00412 2.65939 R3 2.91018 0.01797 0.00000 0.02314 0.02314 2.93332 R4 2.63400 0.00419 0.00000 0.00358 0.00355 2.63755 R5 2.05143 0.00121 0.00000 0.00134 0.00134 2.05277 R6 2.63400 0.00728 0.00000 0.00666 0.00669 2.64069 R7 2.05143 -0.00809 0.00000 -0.00893 -0.00893 2.04250 R8 2.63765 0.01306 0.00000 0.01219 0.01199 2.64964 R9 2.91018 -0.03557 0.00000 -0.04580 -0.04592 2.86426 R10 2.63765 0.01371 0.00000 0.01293 0.01291 2.65056 R11 2.91018 -0.03195 0.00000 -0.04114 -0.04114 2.86904 R12 2.72121 -0.06685 0.00000 -0.06778 -0.06781 2.65340 R13 1.82572 0.01751 0.00000 0.01387 0.01401 1.83973 R14 3.30940 0.00287 0.00000 0.00790 0.00805 3.31745 R15 2.07704 -0.00500 0.00000 -0.00570 -0.00570 2.07134 R16 2.41095 0.00708 0.00000 0.00431 0.00431 2.41526 R17 2.55113 0.06170 0.00000 0.04826 0.04826 2.59939 R18 2.65527 0.00137 0.00000 0.00140 0.00141 2.65668 R19 2.65527 0.01515 0.00000 0.01430 0.01430 2.66957 R20 2.63400 -0.00415 0.00000 -0.00389 -0.00388 2.63012 R21 2.72121 -0.05526 0.00000 -0.05603 -0.05603 2.66518 R22 2.63400 -0.00300 0.00000 -0.00250 -0.00251 2.63149 R23 2.05143 -0.00448 0.00000 -0.00495 -0.00495 2.04648 R24 2.63765 -0.00412 0.00000 -0.00402 -0.00402 2.63363 R25 2.05277 -0.00056 0.00000 -0.00061 -0.00061 2.05216 R26 2.63765 0.00413 0.00000 0.00357 0.00356 2.64121 R27 2.05277 0.00063 0.00000 0.00070 0.00070 2.05347 R28 2.05224 -0.00007 0.00000 -0.00007 -0.00007 2.05217 R29 1.82572 0.00921 0.00000 0.00730 0.00730 1.83302 R30 2.07704 -0.00766 0.00000 -0.00874 -0.00874 2.06830 R31 2.41095 0.02418 0.00000 0.01470 0.01472 2.42567 R32 2.55113 0.06887 0.00000 0.05387 0.05387 2.60500 R33 2.65527 0.01468 0.00000 0.01394 0.01395 2.66923 R34 2.65527 0.00798 0.00000 0.00768 0.00770 2.66297 R35 2.63400 -0.00434 0.00000 -0.00380 -0.00380 2.63020 R36 2.05143 -0.00481 0.00000 -0.00531 -0.00531 2.04612 R37 2.63400 -0.00414 0.00000 -0.00378 -0.00377 2.63023 R38 2.72121 -0.05179 0.00000 -0.05251 -0.05251 2.66870 R39 2.63765 0.00213 0.00000 0.00159 0.00158 2.63923 R40 2.05277 0.00024 0.00000 0.00027 0.00027 2.05304 R41 2.63765 -0.00562 0.00000 -0.00545 -0.00546 2.63219 R42 2.05277 -0.00070 0.00000 -0.00078 -0.00078 2.05200 R43 2.05224 -0.00028 0.00000 -0.00031 -0.00031 2.05193 R44 2.91018 0.02542 0.00000 0.03273 0.03273 2.94291 R45 2.91018 0.01574 0.00000 0.02026 0.02026 2.93044 R46 2.91018 0.01576 0.00000 0.02029 0.02029 2.93047 R47 2.07105 -0.01266 0.00000 -0.01433 -0.01433 2.05671 R48 2.07105 -0.00198 0.00000 -0.00224 -0.00224 2.06881 R49 2.07105 -0.00194 0.00000 -0.00219 -0.00219 2.06885 R50 2.07105 -0.00157 0.00000 -0.00178 -0.00178 2.06927 R51 2.07105 0.00019 0.00000 0.00021 0.00021 2.07126 R52 2.07105 -0.00033 0.00000 -0.00037 -0.00037 2.07067 R53 2.07105 -0.00157 0.00000 -0.00178 -0.00178 2.06927 R54 2.07105 -0.00038 0.00000 -0.00043 -0.00043 2.07062 R55 2.07105 0.00019 0.00000 0.00022 0.00022 2.07126 R56 1.82572 0.00299 0.00000 0.00237 0.00237 1.82809 A1 2.06144 -0.01316 0.00000 -0.02082 -0.02080 2.04064 A2 2.11087 -0.03460 0.00000 -0.04758 -0.04759 2.06328 A3 2.11087 0.04776 0.00000 0.06840 0.06839 2.17926 A4 2.11110 0.01341 0.00000 0.01861 0.01854 2.12965 A5 2.08363 -0.00541 0.00000 -0.00691 -0.00687 2.07676 A6 2.08845 -0.00800 0.00000 -0.01170 -0.01167 2.07678 A7 2.11110 0.01383 0.00000 0.02009 0.02009 2.13120 A8 2.08363 0.00437 0.00000 0.01087 0.01086 2.09449 A9 2.08845 -0.01820 0.00000 -0.03095 -0.03096 2.05749 A10 2.09893 -0.00349 0.00000 -0.00493 -0.00485 2.09408 A11 2.08841 -0.01437 0.00000 -0.02021 -0.01992 2.06850 A12 2.09584 0.01786 0.00000 0.02514 0.02477 2.12061 A13 2.09893 -0.00762 0.00000 -0.01000 -0.01007 2.08886 A14 2.08841 -0.02159 0.00000 -0.03077 -0.03073 2.05768 A15 2.09584 0.02921 0.00000 0.04077 0.04080 2.13664 A16 2.08486 -0.00297 0.00000 -0.00295 -0.00291 2.08195 A17 2.09916 -0.00568 0.00000 -0.00862 -0.00891 2.09025 A18 2.09916 0.00864 0.00000 0.01157 0.01182 2.11099 A19 1.90239 -0.02881 0.00000 -0.05340 -0.05353 1.84886 A20 2.01664 -0.01467 0.00000 -0.02578 -0.02578 1.99085 A21 2.14241 0.00868 0.00000 0.01329 0.01329 2.15570 A22 2.12404 0.00599 0.00000 0.01249 0.01249 2.13653 A23 2.10217 0.06501 0.00000 0.09154 0.09154 2.19372 A24 2.11087 -0.04794 0.00000 -0.06788 -0.06789 2.04299 A25 2.11087 0.05823 0.00000 0.08163 0.08162 2.19249 A26 2.06144 -0.01029 0.00000 -0.01375 -0.01374 2.04771 A27 2.11110 0.01030 0.00000 0.01444 0.01446 2.12556 A28 2.08363 -0.00575 0.00000 -0.00806 -0.00807 2.07556 A29 2.08845 -0.00455 0.00000 -0.00638 -0.00639 2.08206 A30 2.11110 0.00133 0.00000 0.00290 0.00290 2.11400 A31 2.08363 0.00584 0.00000 0.01060 0.01060 2.09423 A32 2.08845 -0.00717 0.00000 -0.01350 -0.01350 2.07495 A33 2.09893 -0.00379 0.00000 -0.00666 -0.00666 2.09227 A34 2.08841 -0.00082 0.00000 -0.00170 -0.00170 2.08671 A35 2.09584 0.00461 0.00000 0.00836 0.00836 2.10420 A36 2.09893 -0.00027 0.00000 -0.00032 -0.00034 2.09859 A37 2.08841 0.00041 0.00000 0.00067 0.00068 2.08910 A38 2.09584 -0.00014 0.00000 -0.00035 -0.00034 2.09550 A39 2.08486 0.00273 0.00000 0.00339 0.00338 2.08824 A40 2.09916 -0.00248 0.00000 -0.00377 -0.00376 2.09540 A41 2.09916 -0.00024 0.00000 0.00038 0.00039 2.09955 A42 1.90239 -0.01893 0.00000 -0.03507 -0.03507 1.86732 A43 2.01664 -0.01282 0.00000 -0.02221 -0.02209 1.99455 A44 2.14241 0.00953 0.00000 0.01457 0.01432 2.15673 A45 2.12404 0.00329 0.00000 0.00764 0.00776 2.13181 A46 2.10217 0.05630 0.00000 0.07929 0.07929 2.18146 A47 2.11087 0.04381 0.00000 0.06114 0.06113 2.17200 A48 2.11087 -0.03143 0.00000 -0.04482 -0.04483 2.06604 A49 2.06144 -0.01238 0.00000 -0.01632 -0.01630 2.04514 A50 2.11110 0.00328 0.00000 0.00579 0.00579 2.11690 A51 2.08363 0.00534 0.00000 0.01004 0.01004 2.09367 A52 2.08845 -0.00862 0.00000 -0.01583 -0.01583 2.07262 A53 2.11110 0.00819 0.00000 0.01186 0.01188 2.12298 A54 2.08363 0.00702 0.00000 0.00973 0.00972 2.09335 A55 2.08845 -0.01522 0.00000 -0.02159 -0.02160 2.06685 A56 2.09893 0.00015 0.00000 -0.00027 -0.00028 2.09865 A57 2.08841 -0.00008 0.00000 0.00011 0.00012 2.08854 A58 2.09584 -0.00006 0.00000 0.00015 0.00016 2.09600 A59 2.09893 -0.00162 0.00000 -0.00338 -0.00339 2.09554 A60 2.08841 -0.00199 0.00000 -0.00350 -0.00350 2.08492 A61 2.09584 0.00361 0.00000 0.00688 0.00689 2.10273 A62 2.08486 0.00238 0.00000 0.00232 0.00229 2.08715 A63 2.09916 -0.00003 0.00000 0.00098 0.00100 2.10016 A64 2.09916 -0.00235 0.00000 -0.00330 -0.00329 2.09587 A65 1.94345 0.02040 0.00000 0.04576 0.04588 1.98932 A66 1.94345 -0.01058 0.00000 -0.02409 -0.02417 1.91928 A67 1.94345 -0.01069 0.00000 -0.02424 -0.02433 1.91911 A68 1.87671 -0.00474 0.00000 -0.00571 -0.00555 1.87116 A69 1.87671 -0.00451 0.00000 -0.00522 -0.00506 1.87165 A70 1.87671 0.01019 0.00000 0.01368 0.01338 1.89009 A71 1.94345 0.01867 0.00000 0.03554 0.03545 1.97890 A72 1.94345 -0.00054 0.00000 -0.00153 -0.00157 1.94188 A73 1.94345 -0.00037 0.00000 -0.00109 -0.00114 1.94231 A74 1.87671 -0.00877 0.00000 -0.01548 -0.01555 1.86116 A75 1.87671 -0.00862 0.00000 -0.01498 -0.01507 1.86164 A76 1.87671 -0.00157 0.00000 -0.00466 -0.00466 1.87204 A77 1.94345 0.00084 0.00000 0.00150 0.00150 1.94495 A78 1.94345 0.00092 0.00000 0.00172 0.00171 1.94516 A79 1.94345 0.00280 0.00000 0.00521 0.00520 1.94865 A80 1.87671 -0.00099 0.00000 -0.00189 -0.00189 1.87482 A81 1.87671 -0.00197 0.00000 -0.00369 -0.00369 1.87301 A82 1.87671 -0.00189 0.00000 -0.00341 -0.00342 1.87329 A83 1.94345 0.00073 0.00000 0.00130 0.00130 1.94475 A84 1.94345 0.00279 0.00000 0.00519 0.00518 1.94863 A85 1.94345 0.00097 0.00000 0.00182 0.00182 1.94526 A86 1.87671 -0.00191 0.00000 -0.00358 -0.00358 1.87313 A87 1.87671 -0.00096 0.00000 -0.00183 -0.00183 1.87488 A88 1.87671 -0.00191 0.00000 -0.00346 -0.00346 1.87324 A89 1.90239 -0.01057 0.00000 -0.01958 -0.01958 1.88280 D1 0.00000 -0.00009 0.00000 -0.00034 -0.00034 -0.00034 D2 3.14159 -0.00005 0.00000 -0.00020 -0.00019 3.14140 D3 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D4 0.00000 0.00004 0.00000 0.00016 0.00015 0.00015 D5 0.00000 0.00008 0.00000 0.00030 0.00029 0.00029 D6 3.14159 0.00016 0.00000 0.00060 0.00061 -3.14099 D7 -3.14159 -0.00001 0.00000 -0.00006 -0.00007 3.14152 D8 0.00000 0.00007 0.00000 0.00025 0.00024 0.00024 D9 -3.13287 0.00025 0.00000 0.00092 0.00092 -3.13195 D10 -1.03847 0.00088 0.00000 0.00834 0.00800 -1.03047 D11 1.05592 -0.00060 0.00000 -0.00702 -0.00668 1.04924 D12 0.00873 0.00034 0.00000 0.00129 0.00129 0.01001 D13 2.10312 0.00097 0.00000 0.00871 0.00837 2.11149 D14 -2.08567 -0.00050 0.00000 -0.00665 -0.00631 -2.09198 D15 0.00000 0.00002 0.00000 0.00006 0.00006 0.00006 D16 3.14159 0.00006 0.00000 0.00023 0.00023 -3.14136 D17 3.14159 -0.00002 0.00000 -0.00009 -0.00009 3.14150 D18 0.00000 0.00002 0.00000 0.00009 0.00008 0.00008 D19 0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 D20 3.14159 0.00006 0.00000 0.00023 0.00022 -3.14137 D21 3.14159 -0.00007 0.00000 -0.00027 -0.00027 3.14132 D22 0.00000 -0.00002 0.00000 -0.00008 -0.00009 -0.00009 D23 0.00000 0.00008 0.00000 0.00028 0.00028 0.00028 D24 3.14159 0.00016 0.00000 0.00057 0.00057 -3.14103 D25 3.14159 0.00003 0.00000 0.00010 0.00010 -3.14149 D26 0.00000 0.00011 0.00000 0.00039 0.00038 0.00038 D27 -0.01473 0.00021 0.00000 0.00083 0.00083 -0.01390 D28 3.14159 0.00027 0.00000 0.00116 0.00116 -3.14043 D29 3.12687 0.00025 0.00000 0.00100 0.00100 3.12787 D30 0.00000 0.00032 0.00000 0.00134 0.00134 0.00134 D31 0.00000 -0.00009 0.00000 -0.00033 -0.00032 -0.00032 D32 3.14159 -0.00017 0.00000 -0.00061 -0.00061 3.14098 D33 3.14159 -0.00014 0.00000 -0.00052 -0.00052 3.14107 D34 0.00000 -0.00022 0.00000 -0.00080 -0.00081 -0.00081 D35 -0.01473 0.00002 0.00000 0.00005 0.00005 -0.01468 D36 3.14159 -0.00001 0.00000 0.00003 0.00003 -3.14157 D37 3.12687 0.00008 0.00000 0.00024 0.00024 3.12711 D38 0.00000 0.00004 0.00000 0.00022 0.00022 0.00022 D39 0.00000 0.00020 0.00000 0.00078 0.00078 0.00078 D40 3.14159 0.00028 0.00000 0.00107 0.00107 -3.14052 D41 -3.09435 -0.00149 0.00000 -0.00489 -0.00489 -3.09924 D42 0.06286 -0.00136 0.00000 -0.00459 -0.00460 0.05826 D43 -3.14159 0.00084 0.00000 0.00298 0.00297 -3.13862 D44 0.00000 0.00101 0.00000 0.00360 0.00360 0.00360 D45 -3.14159 0.00005 0.00000 0.00016 0.00014 -3.14146 D46 0.00000 0.00004 0.00000 0.00016 0.00014 0.00014 D47 0.00000 -0.00012 0.00000 -0.00045 -0.00044 -0.00044 D48 3.14159 -0.00012 0.00000 -0.00045 -0.00044 3.14115 D49 3.14159 -0.00005 0.00000 -0.00017 -0.00020 3.14139 D50 0.00000 0.00015 0.00000 0.00055 0.00053 0.00053 D51 0.00000 0.00012 0.00000 0.00044 0.00043 0.00043 D52 3.14159 0.00032 0.00000 0.00115 0.00116 -3.14043 D53 0.00000 0.00004 0.00000 0.00014 0.00013 0.00013 D54 3.14159 0.00001 0.00000 0.00005 0.00005 -3.14154 D55 3.14159 0.00004 0.00000 0.00014 0.00013 -3.14146 D56 0.00000 0.00001 0.00000 0.00005 0.00005 0.00005 D57 0.00000 -0.00015 0.00000 -0.00058 -0.00058 -0.00058 D58 3.14159 -0.00015 0.00000 -0.00058 -0.00057 3.14102 D59 0.00000 -0.00003 0.00000 -0.00011 -0.00012 -0.00012 D60 3.14159 0.00005 0.00000 0.00018 0.00018 -3.14141 D61 3.14159 -0.00023 0.00000 -0.00083 -0.00084 3.14075 D62 0.00000 -0.00015 0.00000 -0.00054 -0.00054 -0.00054 D63 0.00000 0.00005 0.00000 0.00020 0.00020 0.00020 D64 3.14159 -0.00005 0.00000 -0.00018 -0.00018 3.14141 D65 3.14159 0.00008 0.00000 0.00029 0.00028 -3.14131 D66 0.00000 -0.00003 0.00000 -0.00009 -0.00009 -0.00009 D67 0.00000 -0.00006 0.00000 -0.00021 -0.00021 -0.00021 D68 3.14159 0.00005 0.00000 0.00017 0.00017 -3.14142 D69 3.14159 -0.00014 0.00000 -0.00051 -0.00051 3.14108 D70 0.00000 -0.00004 0.00000 -0.00013 -0.00013 -0.00013 D71 -3.09435 -0.00113 0.00000 -0.00373 -0.00373 -3.09808 D72 0.06286 -0.00093 0.00000 -0.00314 -0.00313 0.05972 D73 0.00000 0.00152 0.00000 0.00541 0.00541 0.00541 D74 -3.14159 0.00132 0.00000 0.00469 0.00469 -3.13690 D75 -3.14159 -0.00015 0.00000 -0.00055 -0.00057 3.14102 D76 0.00000 0.00011 0.00000 0.00038 0.00037 0.00037 D77 0.00000 0.00004 0.00000 0.00015 0.00015 0.00015 D78 3.14159 0.00030 0.00000 0.00108 0.00109 -3.14050 D79 3.14159 0.00018 0.00000 0.00066 0.00064 -3.14095 D80 0.00000 0.00031 0.00000 0.00111 0.00110 0.00110 D81 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 D82 3.14159 0.00011 0.00000 0.00041 0.00043 -3.14117 D83 0.00000 -0.00003 0.00000 -0.00012 -0.00012 -0.00012 D84 3.14159 0.00008 0.00000 0.00029 0.00029 -3.14130 D85 3.14159 -0.00029 0.00000 -0.00105 -0.00106 3.14054 D86 0.00000 -0.00018 0.00000 -0.00064 -0.00064 -0.00064 D87 0.00000 -0.00003 0.00000 -0.00010 -0.00011 -0.00011 D88 3.14159 0.00001 0.00000 0.00004 0.00004 -3.14155 D89 3.14159 -0.00015 0.00000 -0.00055 -0.00056 3.14104 D90 0.00000 -0.00011 0.00000 -0.00041 -0.00041 -0.00041 D91 0.00000 0.00016 0.00000 0.00065 0.00065 0.00065 D92 3.14159 0.00029 0.00000 0.00109 0.00109 -3.14050 D93 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 D94 3.14159 0.00006 0.00000 0.00020 0.00020 -3.14139 D95 3.14159 -0.00012 0.00000 -0.00043 -0.00043 3.14116 D96 0.00000 -0.00006 0.00000 -0.00021 -0.00021 -0.00021 D97 0.00000 0.00004 0.00000 0.00013 0.00013 0.00013 D98 3.14159 -0.00002 0.00000 -0.00009 -0.00009 3.14151 D99 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D100 0.00000 -0.00007 0.00000 -0.00024 -0.00024 -0.00024 D101 0.00555 0.00020 0.00000 0.00069 0.00069 0.00624 D102 2.09994 0.00135 0.00000 0.00407 0.00408 2.10403 D103 -2.08885 -0.00126 0.00000 -0.00362 -0.00364 -2.09249 D104 -2.12787 0.00381 0.00000 0.00597 0.00588 -2.12200 D105 -0.03348 0.00496 0.00000 0.00935 0.00928 -0.02420 D106 2.06092 0.00235 0.00000 0.00166 0.00155 2.06246 D107 2.13897 -0.00339 0.00000 -0.00445 -0.00435 2.13462 D108 -2.04982 -0.00225 0.00000 -0.00107 -0.00096 -2.05078 D109 0.04458 -0.00485 0.00000 -0.00876 -0.00869 0.03589 D110 -2.57925 -0.01120 0.00000 -0.03148 -0.03152 -2.61077 D111 -0.48485 -0.01128 0.00000 -0.03170 -0.03174 -0.51659 D112 1.60954 -0.01116 0.00000 -0.03134 -0.03138 1.57816 D113 -0.44582 0.00439 0.00000 0.00654 0.00653 -0.43930 D114 1.64857 0.00432 0.00000 0.00632 0.00631 1.65488 D115 -2.54022 0.00444 0.00000 0.00668 0.00666 -2.53356 D116 1.57051 0.00188 0.00000 0.00446 0.00452 1.57503 D117 -2.61828 0.00180 0.00000 0.00424 0.00430 -2.61398 D118 -0.52388 0.00192 0.00000 0.00460 0.00465 -0.51923 D119 2.57851 0.01121 0.00000 0.03151 0.03155 2.61006 D120 -1.61028 0.01116 0.00000 0.03137 0.03140 -1.57887 D121 0.48412 0.01128 0.00000 0.03172 0.03176 0.51588 D122 0.44509 -0.00447 0.00000 -0.00674 -0.00672 0.43837 D123 2.53949 -0.00452 0.00000 -0.00688 -0.00686 2.53262 D124 -1.64930 -0.00440 0.00000 -0.00653 -0.00651 -1.65581 D125 -1.57125 -0.00181 0.00000 -0.00433 -0.00439 -1.57564 D126 0.52315 -0.00186 0.00000 -0.00448 -0.00454 0.51861 D127 2.61754 -0.00174 0.00000 -0.00413 -0.00418 2.61336 Item Value Threshold Converged? Maximum Force 0.068873 0.000450 NO RMS Force 0.013932 0.000300 NO Maximum Displacement 0.822228 0.001800 NO RMS Displacement 0.161347 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060299 3.331954 -0.000690 2 6 0 -1.236339 2.568217 0.020009 3 6 0 1.157247 2.626528 -0.020953 4 6 0 -1.212545 1.172687 0.020290 5 6 0 1.206625 1.230009 -0.021056 6 6 0 0.013545 0.492809 -0.000489 7 1 0 -2.195201 3.078436 0.036183 8 1 0 2.093993 3.165487 -0.036819 9 8 0 0.032102 -0.911185 -0.000802 10 1 0 -0.900313 -1.190764 0.014266 11 6 0 2.572505 0.567521 -0.043560 12 1 0 3.411004 1.272869 -0.072644 13 7 0 2.742431 -0.699231 -0.045775 14 6 0 3.956031 -1.346174 -0.018431 15 6 0 3.931759 -2.751772 -0.029991 16 6 0 5.221622 -0.719764 0.020911 17 6 0 5.101560 -3.505440 -0.004482 18 6 0 6.395104 -1.469036 0.046559 19 6 0 6.339022 -2.865521 0.033815 20 1 0 5.290613 0.360929 0.032261 21 1 0 5.040668 -4.589641 -0.014575 22 1 0 7.356307 -0.963093 0.076857 23 1 0 7.253598 -3.450720 0.053958 24 8 0 2.686145 -3.412117 -0.068510 25 1 0 2.001442 -2.725159 -0.080998 26 6 0 -2.531644 0.426492 0.043144 27 1 0 -3.414136 1.073264 0.071737 28 7 0 -2.622900 -0.853868 0.046571 29 6 0 -3.805195 -1.562134 0.017983 30 6 0 -5.088393 -0.973372 -0.025591 31 6 0 -3.743064 -2.969876 0.031942 32 6 0 -6.240943 -1.753166 -0.053313 33 6 0 -4.894187 -3.751801 0.004145 34 6 0 -6.148015 -3.146611 -0.038521 35 1 0 -5.188489 0.104672 -0.038879 36 1 0 -7.214670 -1.272500 -0.086947 37 1 0 -4.805082 -4.833943 0.016155 38 1 0 -7.046242 -3.756322 -0.060296 39 6 0 -0.189608 4.878804 0.000778 40 6 0 1.175113 5.628047 -0.036899 41 1 0 2.033935 4.960098 -0.065363 42 1 0 1.249946 6.272550 -0.918676 43 1 0 1.302665 6.266072 0.843567 44 6 0 -1.002366 5.343406 -1.235471 45 1 0 -0.686361 6.336321 -1.572084 46 1 0 -0.876673 4.655435 -2.079423 47 1 0 -2.074604 5.399158 -1.016675 48 6 0 -0.935456 5.346384 1.277440 49 1 0 -0.601468 6.339818 1.594589 50 1 0 -2.017733 5.402274 1.115683 51 1 0 -0.765551 4.660132 2.115025 52 8 0 -2.489995 -3.619686 0.075657 53 1 0 -1.802852 -2.938935 0.091337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1472263 0.1019340 0.0610493 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2516.4361998219 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.14255844 A.U. after 13 cycles Convg = 0.3876D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.043398103 RMS 0.006039626 Step number 2 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 7.47D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01163 0.01163 0.01163 0.01276 Eigenvalues --- 0.01374 0.01381 0.01540 0.01587 0.01931 Eigenvalues --- 0.01933 0.01963 0.02037 0.02037 0.02047 Eigenvalues --- 0.02087 0.02090 0.02090 0.02102 0.02103 Eigenvalues --- 0.02103 0.02131 0.02131 0.02145 0.02145 Eigenvalues --- 0.02146 0.02150 0.02152 0.02152 0.02158 Eigenvalues --- 0.02158 0.02159 0.02159 0.02353 0.02354 Eigenvalues --- 0.03333 0.03334 0.04690 0.05149 0.05264 Eigenvalues --- 0.05333 0.05333 0.05352 0.05352 0.05375 Eigenvalues --- 0.05411 0.07437 0.14827 0.15146 0.15859 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16171 0.16645 0.21861 0.22000 Eigenvalues --- 0.22005 0.22329 0.22488 0.22527 0.23138 Eigenvalues --- 0.23568 0.23758 0.24479 0.24532 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26940 0.28348 0.28463 Eigenvalues --- 0.28519 0.28519 0.28519 0.33629 0.33775 Eigenvalues --- 0.34018 0.34122 0.34134 0.34134 0.34134 Eigenvalues --- 0.34134 0.34134 0.34134 0.34134 0.35168 Eigenvalues --- 0.35232 0.35246 0.35246 0.35246 0.35279 Eigenvalues --- 0.35279 0.35293 0.35330 0.35330 0.35418 Eigenvalues --- 0.39457 0.39585 0.40380 0.41022 0.41584 Eigenvalues --- 0.41838 0.41915 0.41965 0.44566 0.45116 Eigenvalues --- 0.45222 0.45372 0.45638 0.45670 0.46196 Eigenvalues --- 0.46380 0.46400 0.46594 0.46626 0.46655 Eigenvalues --- 0.48412 0.53139 0.54102 0.54176 0.54997 Eigenvalues --- 0.69585 0.74305 0.772811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.75680. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.14427441 RMS(Int)= 0.00254577 Iteration 2 RMS(Cart)= 0.00594843 RMS(Int)= 0.00021964 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00021959 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65020 -0.00296 -0.00384 -0.00516 -0.00899 2.64121 R2 2.65939 -0.00587 0.00311 -0.01633 -0.01311 2.64627 R3 2.93332 -0.00407 0.01751 -0.02421 -0.00670 2.92662 R4 2.63755 0.00441 0.00269 0.00773 0.01034 2.64789 R5 2.05277 0.00065 0.00101 0.00111 0.00212 2.05489 R6 2.64069 0.00514 0.00506 0.00729 0.01244 2.65313 R7 2.04250 0.00139 -0.00676 0.00810 0.00134 2.04384 R8 2.64964 0.00985 0.00907 0.01639 0.02500 2.67464 R9 2.86426 -0.02870 -0.03475 -0.07238 -0.10744 2.75683 R10 2.65056 0.00744 0.00977 0.01053 0.02028 2.67084 R11 2.86904 -0.02612 -0.03113 -0.06630 -0.09744 2.77160 R12 2.65340 -0.04340 -0.05132 -0.07308 -0.12446 2.52894 R13 1.83973 0.01405 0.01060 0.01872 0.02967 1.86941 R14 3.31745 0.00209 0.00609 0.01731 0.02377 3.34123 R15 2.07134 0.00249 -0.00432 0.00979 0.00548 2.07681 R16 2.41526 -0.00318 0.00326 -0.00658 -0.00332 2.41194 R17 2.59939 0.01477 0.03652 0.00231 0.03884 2.63823 R18 2.65668 0.00309 0.00107 0.00610 0.00718 2.66386 R19 2.66957 -0.00129 0.01082 -0.01001 0.00081 2.67038 R20 2.63012 -0.00005 -0.00294 0.00192 -0.00102 2.62910 R21 2.66518 -0.03969 -0.04240 -0.06980 -0.11220 2.55298 R22 2.63149 -0.00212 -0.00190 -0.00331 -0.00522 2.62628 R23 2.04648 0.00220 -0.00374 0.00838 0.00464 2.05112 R24 2.63363 -0.00024 -0.00304 0.00156 -0.00148 2.63214 R25 2.05216 -0.00050 -0.00046 -0.00106 -0.00152 2.05064 R26 2.64121 0.00486 0.00269 0.00852 0.01121 2.65242 R27 2.05347 0.00004 0.00053 -0.00022 0.00030 2.05377 R28 2.05217 0.00015 -0.00006 0.00043 0.00038 2.05255 R29 1.83302 0.00894 0.00552 0.01275 0.01827 1.85129 R30 2.06830 0.00060 -0.00661 0.00590 -0.00072 2.06758 R31 2.42567 0.00745 0.01114 0.00255 0.01370 2.43937 R32 2.60500 0.02185 0.04077 0.01230 0.05307 2.65807 R33 2.66923 -0.00048 0.01056 -0.00792 0.00265 2.67187 R34 2.66297 0.00591 0.00582 0.00945 0.01528 2.67825 R35 2.63020 -0.00304 -0.00288 -0.00474 -0.00762 2.62258 R36 2.04612 0.00175 -0.00402 0.00731 0.00329 2.04942 R37 2.63023 0.00006 -0.00285 0.00224 -0.00062 2.62961 R38 2.66870 -0.03724 -0.03974 -0.06552 -0.10526 2.56344 R39 2.63923 0.00317 0.00119 0.00563 0.00681 2.64604 R40 2.05304 -0.00009 0.00020 -0.00039 -0.00018 2.05286 R41 2.63219 -0.00146 -0.00413 -0.00047 -0.00461 2.62758 R42 2.05200 -0.00057 -0.00059 -0.00118 -0.00177 2.05023 R43 2.05193 0.00001 -0.00024 0.00019 -0.00005 2.05188 R44 2.94291 0.00920 0.02477 0.01477 0.03954 2.98245 R45 2.93044 0.00872 0.01534 0.01906 0.03439 2.96484 R46 2.93047 0.00869 0.01536 0.01895 0.03430 2.96477 R47 2.05671 0.00133 -0.01085 0.01064 -0.00021 2.05651 R48 2.06881 -0.00123 -0.00169 -0.00237 -0.00407 2.06474 R49 2.06885 -0.00118 -0.00166 -0.00225 -0.00391 2.06494 R50 2.06927 -0.00085 -0.00135 -0.00151 -0.00286 2.06641 R51 2.07126 -0.00020 0.00016 -0.00065 -0.00049 2.07077 R52 2.07067 -0.00002 -0.00028 0.00013 -0.00016 2.07052 R53 2.06927 -0.00081 -0.00135 -0.00140 -0.00275 2.06652 R54 2.07062 -0.00004 -0.00032 0.00009 -0.00023 2.07039 R55 2.07126 -0.00020 0.00016 -0.00067 -0.00051 2.07075 R56 1.82809 0.00203 0.00179 0.00253 0.00433 1.83242 A1 2.04064 -0.00163 -0.01574 -0.00163 -0.01740 2.02324 A2 2.06328 -0.00328 -0.03601 0.01246 -0.02355 2.03974 A3 2.17926 0.00491 0.05176 -0.01082 0.04095 2.22021 A4 2.12965 0.00370 0.01403 0.00424 0.01806 2.14770 A5 2.07676 -0.00034 -0.00520 0.00489 -0.00020 2.07656 A6 2.07678 -0.00336 -0.00883 -0.00913 -0.01786 2.05893 A7 2.13120 0.00647 0.01521 0.01367 0.02891 2.16011 A8 2.09449 -0.00069 0.00822 -0.00210 0.00610 2.10059 A9 2.05749 -0.00578 -0.02343 -0.01156 -0.03501 2.02248 A10 2.09408 -0.00257 -0.00367 -0.00523 -0.00874 2.08534 A11 2.06850 -0.00564 -0.01507 -0.01295 -0.02735 2.04115 A12 2.12061 0.00822 0.01875 0.01819 0.03609 2.15670 A13 2.08886 -0.00443 -0.00762 -0.01049 -0.01819 2.07067 A14 2.05768 -0.00803 -0.02326 -0.01591 -0.03913 2.01855 A15 2.13664 0.01245 0.03088 0.02640 0.05732 2.19396 A16 2.08195 -0.00154 -0.00220 -0.00055 -0.00263 2.07931 A17 2.09025 -0.00106 -0.00674 -0.00134 -0.00874 2.08151 A18 2.11099 0.00260 0.00895 0.00189 0.01137 2.12236 A19 1.84886 -0.01072 -0.04051 -0.03416 -0.07492 1.77394 A20 1.99085 -0.00373 -0.01951 -0.00679 -0.02631 1.96455 A21 2.15570 0.00324 0.01006 0.00730 0.01735 2.17305 A22 2.13653 0.00049 0.00945 -0.00043 0.00902 2.14555 A23 2.19372 0.00108 0.06928 -0.03813 0.03115 2.22487 A24 2.04299 -0.01716 -0.05138 -0.03184 -0.08321 1.95977 A25 2.19249 0.01362 0.06177 0.01242 0.07418 2.26668 A26 2.04771 0.00354 -0.01040 0.01942 0.00903 2.05673 A27 2.12556 -0.00062 0.01094 -0.00855 0.00240 2.12797 A28 2.07556 -0.00036 -0.00611 0.00220 -0.00391 2.07165 A29 2.08206 0.00098 -0.00484 0.00635 0.00151 2.08357 A30 2.11400 -0.00210 0.00219 -0.00996 -0.00777 2.10623 A31 2.09423 0.00063 0.00803 -0.00226 0.00577 2.10000 A32 2.07495 0.00146 -0.01022 0.01222 0.00201 2.07696 A33 2.09227 -0.00328 -0.00504 -0.00992 -0.01495 2.07732 A34 2.08671 -0.00060 -0.00129 -0.00483 -0.00612 2.08060 A35 2.10420 0.00388 0.00633 0.01474 0.02107 2.12527 A36 2.09859 -0.00101 -0.00026 -0.00398 -0.00425 2.09434 A37 2.08910 0.00035 0.00052 0.00098 0.00150 2.09060 A38 2.09550 0.00066 -0.00026 0.00301 0.00275 2.09825 A39 2.08824 0.00347 0.00256 0.01299 0.01554 2.10378 A40 2.09540 -0.00225 -0.00285 -0.00835 -0.01119 2.08421 A41 2.09955 -0.00122 0.00029 -0.00465 -0.00435 2.09520 A42 1.86732 -0.01115 -0.02654 -0.04441 -0.07096 1.79636 A43 1.99455 -0.00373 -0.01672 -0.00683 -0.02324 1.97131 A44 2.15673 0.00602 0.01084 0.01857 0.02879 2.18552 A45 2.13181 -0.00229 0.00587 -0.01171 -0.00553 2.12628 A46 2.18146 -0.00826 0.06000 -0.06681 -0.00681 2.17465 A47 2.17200 0.00318 0.04626 -0.01676 0.02949 2.20149 A48 2.06604 -0.00382 -0.03393 0.00624 -0.02769 2.03835 A49 2.04514 0.00064 -0.01233 0.01052 -0.00180 2.04335 A50 2.11690 0.00041 0.00439 -0.00125 0.00314 2.12004 A51 2.09367 -0.00012 0.00760 -0.00433 0.00326 2.09693 A52 2.07262 -0.00029 -0.01198 0.00558 -0.00641 2.06621 A53 2.12298 -0.00133 0.00899 -0.00941 -0.00042 2.12256 A54 2.09335 0.00959 0.00736 0.03028 0.03763 2.13098 A55 2.06685 -0.00826 -0.01635 -0.02086 -0.03721 2.02964 A56 2.09865 -0.00107 -0.00021 -0.00532 -0.00554 2.09310 A57 2.08854 0.00019 0.00009 0.00087 0.00096 2.08950 A58 2.09600 0.00087 0.00012 0.00446 0.00458 2.10058 A59 2.09554 -0.00114 -0.00256 -0.00289 -0.00547 2.09008 A60 2.08492 -0.00194 -0.00265 -0.00969 -0.01234 2.07258 A61 2.10273 0.00308 0.00521 0.01259 0.01780 2.12053 A62 2.08715 0.00249 0.00174 0.00836 0.01009 2.09724 A63 2.10016 -0.00066 0.00075 -0.00195 -0.00119 2.09897 A64 2.09587 -0.00184 -0.00249 -0.00641 -0.00889 2.08698 A65 1.98932 0.00025 0.03472 -0.01653 0.01900 2.00833 A66 1.91928 -0.00308 -0.01829 -0.02389 -0.04259 1.87668 A67 1.91911 -0.00306 -0.01841 -0.02398 -0.04280 1.87632 A68 1.87116 0.00247 -0.00420 0.03309 0.02872 1.89988 A69 1.87165 0.00238 -0.00383 0.03221 0.02821 1.89986 A70 1.89009 0.00136 0.01013 0.00232 0.01037 1.90046 A71 1.97890 0.00365 0.02683 0.00494 0.03160 2.01050 A72 1.94188 0.00066 -0.00119 0.00392 0.00266 1.94453 A73 1.94231 0.00064 -0.00086 0.00373 0.00278 1.94509 A74 1.86116 -0.00235 -0.01177 -0.00563 -0.01754 1.84362 A75 1.86164 -0.00232 -0.01140 -0.00548 -0.01704 1.84460 A76 1.87204 -0.00071 -0.00353 -0.00255 -0.00607 1.86597 A77 1.94495 0.00049 0.00114 0.00177 0.00290 1.94785 A78 1.94516 0.00018 0.00130 0.00044 0.00172 1.94688 A79 1.94865 0.00142 0.00394 0.00529 0.00921 1.95786 A80 1.87482 -0.00033 -0.00143 -0.00086 -0.00229 1.87253 A81 1.87301 -0.00111 -0.00280 -0.00474 -0.00755 1.86546 A82 1.87329 -0.00079 -0.00259 -0.00243 -0.00504 1.86825 A83 1.94475 0.00049 0.00098 0.00191 0.00288 1.94763 A84 1.94863 0.00138 0.00392 0.00508 0.00899 1.95762 A85 1.94526 0.00016 0.00137 0.00028 0.00164 1.94691 A86 1.87313 -0.00108 -0.00271 -0.00457 -0.00729 1.86583 A87 1.87488 -0.00032 -0.00138 -0.00081 -0.00220 1.87268 A88 1.87324 -0.00078 -0.00262 -0.00241 -0.00505 1.86819 A89 1.88280 -0.00496 -0.01482 -0.01809 -0.03291 1.84989 D1 -0.00034 -0.00002 -0.00026 -0.00039 -0.00062 -0.00096 D2 3.14140 -0.00007 -0.00014 -0.00122 -0.00135 3.14005 D3 -3.14159 0.00004 0.00000 0.00079 0.00075 -3.14084 D4 0.00015 -0.00001 0.00011 -0.00005 0.00002 0.00017 D5 0.00029 0.00006 0.00022 0.00110 0.00132 0.00162 D6 -3.14099 0.00006 0.00046 0.00100 0.00147 -3.13952 D7 3.14152 0.00000 -0.00005 -0.00015 -0.00023 3.14129 D8 0.00024 -0.00001 0.00018 -0.00025 -0.00008 0.00016 D9 -3.13195 -0.00001 0.00070 0.00036 0.00105 -3.13090 D10 -1.03047 0.00110 0.00606 0.01434 0.01941 -1.01106 D11 1.04924 -0.00102 -0.00506 -0.01242 -0.01650 1.03275 D12 0.01001 0.00006 0.00097 0.00163 0.00261 0.01262 D13 2.11149 0.00117 0.00634 0.01561 0.02097 2.13246 D14 -2.09198 -0.00096 -0.00478 -0.01115 -0.01493 -2.10692 D15 0.00006 -0.00007 0.00004 -0.00117 -0.00113 -0.00108 D16 -3.14136 -0.00007 0.00018 -0.00114 -0.00098 3.14085 D17 3.14150 -0.00002 -0.00007 -0.00033 -0.00041 3.14109 D18 0.00008 -0.00002 0.00006 -0.00030 -0.00025 -0.00017 D19 0.00003 -0.00001 0.00002 -0.00025 -0.00024 -0.00021 D20 -3.14137 -0.00001 0.00017 -0.00020 -0.00005 -3.14142 D21 3.14132 -0.00001 -0.00021 -0.00016 -0.00037 3.14095 D22 -0.00009 -0.00001 -0.00006 -0.00010 -0.00018 -0.00027 D23 0.00028 0.00012 0.00021 0.00203 0.00224 0.00252 D24 -3.14103 0.00028 0.00043 0.00461 0.00501 -3.13602 D25 -3.14149 0.00012 0.00008 0.00199 0.00206 -3.13943 D26 0.00038 0.00027 0.00029 0.00457 0.00484 0.00522 D27 -0.01390 0.00048 0.00063 0.01109 0.01171 -0.00219 D28 -3.14043 0.00037 0.00088 0.00918 0.01005 -3.13038 D29 3.12787 0.00048 0.00076 0.01112 0.01188 3.13975 D30 0.00134 0.00037 0.00101 0.00921 0.01022 0.01156 D31 -0.00032 -0.00008 -0.00024 -0.00133 -0.00157 -0.00190 D32 3.14098 -0.00024 -0.00046 -0.00394 -0.00442 3.13656 D33 3.14107 -0.00009 -0.00039 -0.00139 -0.00179 3.13928 D34 -0.00081 -0.00024 -0.00061 -0.00400 -0.00464 -0.00544 D35 -0.01468 0.00015 0.00003 0.00276 0.00277 -0.01191 D36 -3.14157 -0.00014 0.00002 -0.00247 -0.00244 3.13918 D37 3.12711 0.00015 0.00018 0.00282 0.00298 3.13009 D38 0.00022 -0.00013 0.00017 -0.00241 -0.00222 -0.00200 D39 0.00078 0.00033 0.00059 0.00671 0.00729 0.00808 D40 -3.14052 0.00049 0.00081 0.00933 0.01014 -3.13038 D41 -3.09924 -0.00164 -0.00370 -0.02145 -0.02512 -3.12435 D42 0.05826 -0.00192 -0.00348 -0.02706 -0.03057 0.02769 D43 -3.13862 0.00011 0.00225 0.00141 0.00366 -3.13496 D44 0.00360 0.00016 0.00273 0.00218 0.00490 0.00851 D45 -3.14146 -0.00001 0.00010 -0.00018 -0.00016 3.14157 D46 0.00014 -0.00005 0.00011 -0.00081 -0.00077 -0.00063 D47 -0.00044 -0.00006 -0.00033 -0.00088 -0.00121 -0.00165 D48 3.14115 -0.00009 -0.00033 -0.00151 -0.00181 3.13934 D49 3.14139 -0.00002 -0.00015 -0.00030 -0.00052 3.14087 D50 0.00053 0.00006 0.00040 0.00095 0.00130 0.00183 D51 0.00043 0.00003 0.00033 0.00048 0.00081 0.00124 D52 -3.14043 0.00011 0.00088 0.00173 0.00262 -3.13781 D53 0.00013 0.00003 0.00010 0.00044 0.00053 0.00066 D54 -3.14154 0.00000 0.00004 -0.00005 -0.00001 -3.14156 D55 -3.14146 0.00006 0.00010 0.00107 0.00114 -3.14033 D56 0.00005 0.00003 0.00003 0.00057 0.00060 0.00064 D57 -0.00058 -0.00019 -0.00044 -0.00378 -0.00422 -0.00480 D58 3.14102 -0.00023 -0.00044 -0.00439 -0.00481 3.13620 D59 -0.00012 0.00002 -0.00009 0.00035 0.00024 0.00012 D60 -3.14141 0.00004 0.00014 0.00062 0.00076 -3.14065 D61 3.14075 -0.00006 -0.00064 -0.00089 -0.00155 3.13920 D62 -0.00054 -0.00004 -0.00041 -0.00061 -0.00103 -0.00157 D63 0.00020 0.00003 0.00015 0.00041 0.00057 0.00077 D64 3.14141 -0.00003 -0.00013 -0.00046 -0.00059 3.14083 D65 -3.14131 0.00006 0.00022 0.00091 0.00113 -3.14018 D66 -0.00009 0.00000 -0.00007 0.00004 -0.00003 -0.00013 D67 -0.00021 -0.00005 -0.00016 -0.00080 -0.00095 -0.00116 D68 -3.14142 0.00001 0.00013 0.00007 0.00022 -3.14120 D69 3.14108 -0.00007 -0.00038 -0.00108 -0.00147 3.13961 D70 -0.00013 -0.00001 -0.00010 -0.00020 -0.00031 -0.00043 D71 -3.09808 -0.00108 -0.00282 -0.01434 -0.01716 -3.11524 D72 0.05972 -0.00119 -0.00237 -0.01647 -0.01885 0.04087 D73 0.00541 0.00108 0.00410 0.01674 0.02084 0.02626 D74 -3.13690 0.00100 0.00355 0.01542 0.01897 -3.11794 D75 3.14102 -0.00016 -0.00043 -0.00267 -0.00313 3.13789 D76 0.00037 0.00002 0.00028 0.00021 0.00048 0.00085 D77 0.00015 -0.00008 0.00011 -0.00136 -0.00124 -0.00109 D78 -3.14050 0.00010 0.00082 0.00152 0.00237 -3.13814 D79 -3.14095 0.00017 0.00048 0.00285 0.00328 -3.13767 D80 0.00110 0.00032 0.00083 0.00535 0.00618 0.00728 D81 -0.00003 0.00010 -0.00002 0.00162 0.00160 0.00156 D82 -3.14117 0.00025 0.00032 0.00411 0.00450 -3.13667 D83 -0.00012 0.00002 -0.00009 0.00042 0.00031 0.00019 D84 -3.14130 0.00008 0.00022 0.00140 0.00161 -3.13970 D85 3.14054 -0.00015 -0.00080 -0.00243 -0.00323 3.13731 D86 -0.00064 -0.00009 -0.00049 -0.00145 -0.00193 -0.00257 D87 -0.00011 -0.00006 -0.00008 -0.00092 -0.00101 -0.00112 D88 -3.14155 0.00000 0.00003 -0.00001 -0.00001 -3.14156 D89 3.14104 -0.00020 -0.00042 -0.00336 -0.00374 3.13730 D90 -0.00041 -0.00015 -0.00031 -0.00246 -0.00273 -0.00314 D91 0.00065 0.00024 0.00049 0.00498 0.00547 0.00612 D92 -3.14050 0.00039 0.00083 0.00739 0.00822 -3.13229 D93 -0.00002 0.00002 -0.00001 0.00034 0.00033 0.00031 D94 -3.14139 0.00002 0.00015 0.00026 0.00042 -3.14097 D95 3.14116 -0.00004 -0.00033 -0.00065 -0.00098 3.14018 D96 -0.00021 -0.00004 -0.00016 -0.00072 -0.00088 -0.00110 D97 0.00013 0.00000 0.00010 -0.00009 0.00002 0.00015 D98 3.14151 0.00000 -0.00007 -0.00002 -0.00007 3.14144 D99 3.14157 -0.00006 -0.00001 -0.00101 -0.00102 3.14055 D100 -0.00024 -0.00006 -0.00018 -0.00093 -0.00111 -0.00135 D101 0.00624 0.00007 0.00052 0.00138 0.00191 0.00814 D102 2.10403 0.00007 0.00309 0.00040 0.00353 2.10756 D103 -2.09249 0.00004 -0.00276 0.00229 -0.00051 -2.09300 D104 -2.12200 0.00204 0.00445 0.01858 0.02294 -2.09906 D105 -0.02420 0.00204 0.00702 0.01760 0.02456 0.00036 D106 2.06246 0.00201 0.00117 0.01949 0.02052 2.08299 D107 2.13462 -0.00195 -0.00330 -0.01657 -0.01976 2.11485 D108 -2.05078 -0.00195 -0.00072 -0.01755 -0.01814 -2.06891 D109 0.03589 -0.00197 -0.00657 -0.01566 -0.02218 0.01371 D110 -2.61077 -0.00316 -0.02386 -0.04691 -0.07073 -2.68150 D111 -0.51659 -0.00313 -0.02402 -0.04650 -0.07049 -0.58709 D112 1.57816 -0.00305 -0.02375 -0.04569 -0.06940 1.50875 D113 -0.43930 -0.00316 0.00494 -0.06063 -0.05590 -0.49520 D114 1.65488 -0.00313 0.00477 -0.06022 -0.05566 1.59921 D115 -2.53356 -0.00305 0.00504 -0.05940 -0.05458 -2.58813 D116 1.57503 0.00156 0.00342 -0.00494 -0.00133 1.57370 D117 -2.61398 0.00159 0.00325 -0.00453 -0.00110 -2.61508 D118 -0.51923 0.00168 0.00352 -0.00371 -0.00001 -0.51924 D119 2.61006 0.00316 0.02388 0.04689 0.07073 2.68079 D120 -1.57887 0.00306 0.02377 0.04584 0.06957 -1.50930 D121 0.51588 0.00312 0.02403 0.04643 0.07043 0.58631 D122 0.43837 0.00321 -0.00509 0.06125 0.05637 0.49474 D123 2.53262 0.00311 -0.00520 0.06020 0.05521 2.58783 D124 -1.65581 0.00317 -0.00493 0.06078 0.05607 -1.59974 D125 -1.57564 -0.00158 -0.00332 0.00497 0.00147 -1.57417 D126 0.51861 -0.00168 -0.00343 0.00392 0.00031 0.51892 D127 2.61336 -0.00161 -0.00316 0.00451 0.00118 2.61454 Item Value Threshold Converged? Maximum Force 0.043398 0.000450 NO RMS Force 0.006040 0.000300 NO Maximum Displacement 0.539630 0.001800 NO RMS Displacement 0.143030 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062910 3.253192 0.002504 2 6 0 -1.220786 2.470407 0.009393 3 6 0 1.149589 2.552663 -0.006403 4 6 0 -1.196202 1.069423 0.006542 5 6 0 1.241348 1.151695 -0.010465 6 6 0 0.047882 0.394619 -0.005079 7 1 0 -2.189958 2.963428 0.017902 8 1 0 2.089726 3.087345 -0.010175 9 8 0 0.066195 -0.943480 -0.014267 10 1 0 -0.899886 -1.156275 -0.018071 11 6 0 2.602084 0.604494 -0.019637 12 1 0 3.371830 1.388767 -0.034150 13 7 0 2.880503 -0.641110 -0.021842 14 6 0 4.147007 -1.228414 -0.011303 15 6 0 4.083446 -2.636553 -0.026308 16 6 0 5.424882 -0.625675 0.013399 17 6 0 5.229811 -3.424843 -0.019379 18 6 0 6.576073 -1.404232 0.020957 19 6 0 6.476546 -2.804196 0.003841 20 1 0 5.520622 0.455386 0.029152 21 1 0 5.129609 -4.505288 -0.031591 22 1 0 7.551497 -0.925373 0.040909 23 1 0 7.375724 -3.413446 0.010099 24 8 0 2.870450 -3.230978 -0.047308 25 1 0 2.253446 -2.470044 -0.042669 26 6 0 -2.484792 0.385540 0.015534 27 1 0 -3.333857 1.075523 0.025827 28 7 0 -2.648002 -0.894916 0.026232 29 6 0 -3.897212 -1.541051 0.004303 30 6 0 -5.160981 -0.910550 -0.062429 31 6 0 -3.884625 -2.957509 0.050596 32 6 0 -6.337524 -1.646305 -0.083054 33 6 0 -5.062259 -3.698511 0.029541 34 6 0 -6.287700 -3.044886 -0.037091 35 1 0 -5.228522 0.171084 -0.103146 36 1 0 -7.293161 -1.132489 -0.136469 37 1 0 -4.998470 -4.780920 0.067022 38 1 0 -7.204808 -3.625937 -0.053511 39 6 0 -0.256765 4.789704 0.007876 40 6 0 1.077621 5.632151 -0.015503 41 1 0 1.994656 5.046746 -0.040976 42 1 0 1.121331 6.285973 -0.889810 43 1 0 1.160774 6.273344 0.865404 44 6 0 -1.113714 5.162203 -1.252442 45 1 0 -0.918371 6.185775 -1.583925 46 1 0 -0.896174 4.499176 -2.097344 47 1 0 -2.189440 5.090869 -1.056944 48 6 0 -1.066703 5.158647 1.299887 49 1 0 -0.858716 6.181224 1.626907 50 1 0 -2.148796 5.088036 1.143590 51 1 0 -0.818663 4.492961 2.134217 52 8 0 -2.730078 -3.666113 0.121516 53 1 0 -2.015139 -3.011191 0.135802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1540796 0.0964878 0.0601503 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2513.7937874152 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.15645578 A.U. after 13 cycles Convg = 0.5274D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.028612488 RMS 0.003459725 Step number 3 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 8.23D-01 RLast= 4.29D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.01163 0.01163 0.01164 0.01265 Eigenvalues --- 0.01384 0.01405 0.01525 0.01583 0.01928 Eigenvalues --- 0.01934 0.01962 0.02037 0.02037 0.02048 Eigenvalues --- 0.02086 0.02089 0.02089 0.02101 0.02103 Eigenvalues --- 0.02103 0.02131 0.02131 0.02145 0.02145 Eigenvalues --- 0.02146 0.02151 0.02152 0.02152 0.02157 Eigenvalues --- 0.02157 0.02159 0.02159 0.02351 0.02353 Eigenvalues --- 0.03334 0.03335 0.04604 0.04936 0.05066 Eigenvalues --- 0.05267 0.05269 0.05318 0.05320 0.05321 Eigenvalues --- 0.05854 0.07509 0.14770 0.15337 0.15501 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16213 0.17234 0.21712 0.22000 Eigenvalues --- 0.22014 0.22089 0.22486 0.22545 0.23046 Eigenvalues --- 0.23562 0.23778 0.24479 0.24676 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26027 0.27975 0.28371 0.28476 Eigenvalues --- 0.28519 0.28519 0.30354 0.33482 0.33780 Eigenvalues --- 0.33967 0.34132 0.34134 0.34134 0.34134 Eigenvalues --- 0.34134 0.34134 0.34134 0.34148 0.35050 Eigenvalues --- 0.35245 0.35246 0.35246 0.35247 0.35279 Eigenvalues --- 0.35279 0.35329 0.35330 0.35332 0.37390 Eigenvalues --- 0.39585 0.39938 0.40850 0.40993 0.41663 Eigenvalues --- 0.41918 0.41974 0.43724 0.44255 0.45107 Eigenvalues --- 0.45308 0.45536 0.45645 0.45811 0.46213 Eigenvalues --- 0.46395 0.46410 0.46608 0.46654 0.47294 Eigenvalues --- 0.48475 0.52668 0.54100 0.54281 0.55044 Eigenvalues --- 0.62153 0.74409 0.750871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.19182. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.07408701 RMS(Int)= 0.00110034 Iteration 2 RMS(Cart)= 0.00439031 RMS(Int)= 0.00019634 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00019633 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64121 0.00198 0.00172 0.00057 0.00237 2.64358 R2 2.64627 -0.00388 0.00252 -0.00655 -0.00385 2.64243 R3 2.92662 -0.00295 0.00128 -0.00342 -0.00213 2.92449 R4 2.64789 0.00362 -0.00198 0.00660 0.00452 2.65241 R5 2.05489 -0.00059 -0.00041 -0.00047 -0.00088 2.05401 R6 2.65313 0.00468 -0.00239 0.00833 0.00605 2.65918 R7 2.04384 0.00269 -0.00026 0.00332 0.00306 2.04690 R8 2.67464 0.00556 -0.00480 0.01209 0.00650 2.68114 R9 2.75683 -0.00451 0.02061 -0.03199 -0.01187 2.74496 R10 2.67084 -0.00002 -0.00389 0.00464 0.00066 2.67151 R11 2.77160 -0.00152 0.01869 -0.02338 -0.00469 2.76692 R12 2.52894 0.01398 0.02387 -0.00645 0.01727 2.54621 R13 1.86941 0.00432 -0.00569 0.01082 0.00569 1.87509 R14 3.34123 -0.00004 -0.00456 0.00837 0.00446 3.34568 R15 2.07681 0.00129 -0.00105 0.00216 0.00111 2.07792 R16 2.41194 0.00392 0.00064 0.00322 0.00386 2.41580 R17 2.63823 -0.00410 -0.00745 0.00740 -0.00005 2.63818 R18 2.66386 0.00929 -0.00138 0.01372 0.01236 2.67621 R19 2.67038 -0.00602 -0.00016 -0.00580 -0.00596 2.66442 R20 2.62910 0.00649 0.00020 0.00790 0.00810 2.63720 R21 2.55298 0.00315 0.02152 -0.01896 0.00257 2.55554 R22 2.62628 0.00029 0.00100 -0.00112 -0.00013 2.62614 R23 2.05112 0.00147 -0.00089 0.00235 0.00146 2.05259 R24 2.63214 -0.00062 0.00028 -0.00151 -0.00122 2.63092 R25 2.05064 -0.00016 0.00029 -0.00057 -0.00028 2.05036 R26 2.65242 -0.00032 -0.00215 0.00125 -0.00091 2.65151 R27 2.05377 -0.00046 -0.00006 -0.00062 -0.00068 2.05309 R28 2.05255 0.00045 -0.00007 0.00079 0.00072 2.05326 R29 1.85129 0.00739 -0.00351 0.01147 0.00796 1.85926 R30 2.06758 0.00151 0.00014 0.00122 0.00135 2.06894 R31 2.43937 -0.00098 -0.00263 0.00296 0.00041 2.43978 R32 2.65807 -0.00384 -0.01018 0.01036 0.00018 2.65825 R33 2.67187 -0.00501 -0.00051 -0.00450 -0.00500 2.66687 R34 2.67825 -0.00283 -0.00293 -0.00060 -0.00352 2.67473 R35 2.62258 0.00079 0.00146 -0.00074 0.00072 2.62330 R36 2.04942 0.00123 -0.00063 0.00171 0.00108 2.05050 R37 2.62961 0.00665 0.00012 0.00789 0.00801 2.63762 R38 2.56344 0.00265 0.02019 -0.01822 0.00197 2.56541 R39 2.64604 0.00099 -0.00131 0.00250 0.00118 2.64722 R40 2.05286 -0.00030 0.00004 -0.00049 -0.00045 2.05240 R41 2.62758 -0.00018 0.00088 -0.00135 -0.00048 2.62711 R42 2.05023 -0.00011 0.00034 -0.00055 -0.00021 2.05002 R43 2.05188 0.00043 0.00001 0.00066 0.00067 2.05255 R44 2.98245 -0.00931 -0.00758 -0.00819 -0.01577 2.96667 R45 2.96484 -0.00300 -0.00660 0.00195 -0.00464 2.96019 R46 2.96477 -0.00306 -0.00658 0.00184 -0.00474 2.96003 R47 2.05651 0.00344 0.00004 0.00373 0.00377 2.06027 R48 2.06474 0.00090 0.00078 0.00063 0.00141 2.06616 R49 2.06494 0.00086 0.00075 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0.01274 0.00880 2.09179 D107 2.11485 -0.00008 0.00379 -0.00695 -0.00315 2.11171 D108 -2.06891 -0.00022 0.00348 -0.00690 -0.00341 -2.07232 D109 0.01371 0.00007 0.00425 -0.00733 -0.00307 0.01064 D110 -2.68150 0.00056 0.01357 -0.09144 -0.07787 -2.75937 D111 -0.58709 0.00049 0.01352 -0.09213 -0.07860 -0.66569 D112 1.50875 0.00084 0.01331 -0.08852 -0.07521 1.43355 D113 -0.49520 -0.00272 0.01072 -0.10479 -0.09404 -0.58924 D114 1.59921 -0.00279 0.01068 -0.10548 -0.09477 1.50444 D115 -2.58813 -0.00245 0.01047 -0.10187 -0.09138 -2.67951 D116 1.57370 -0.00190 0.00026 -0.08788 -0.08766 1.48604 D117 -2.61508 -0.00197 0.00021 -0.08857 -0.08839 -2.70347 D118 -0.51924 -0.00163 0.00000 -0.08497 -0.08500 -0.60423 D119 2.68079 -0.00061 -0.01357 0.09165 0.07809 2.75888 D120 -1.50930 -0.00086 -0.01335 0.08902 0.07567 -1.43363 D121 0.58631 -0.00056 -0.01351 0.09214 0.07863 0.66494 D122 0.49474 0.00273 -0.01081 0.10566 0.09482 0.58956 D123 2.58783 0.00248 -0.01059 0.10302 0.09241 2.68024 D124 -1.59974 0.00278 -0.01076 0.10615 0.09536 -1.50437 D125 -1.57417 0.00197 -0.00028 0.08877 0.08852 -1.48565 D126 0.51892 0.00172 -0.00006 0.08614 0.08610 0.60503 D127 2.61454 0.00202 -0.00023 0.08926 0.08906 2.70359 Item Value Threshold Converged? Maximum Force 0.028612 0.000450 NO RMS Force 0.003460 0.000300 NO Maximum Displacement 0.303236 0.001800 NO RMS Displacement 0.077579 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062627 3.290208 0.004547 2 6 0 -1.229722 2.518934 0.004526 3 6 0 1.138638 2.574523 -0.001370 4 6 0 -1.219451 1.115391 -0.002357 5 6 0 1.217557 1.169588 -0.010158 6 6 0 0.018030 0.421471 -0.012281 7 1 0 -2.195923 3.016765 0.011285 8 1 0 2.084701 3.101988 0.001198 9 8 0 0.044681 -0.925580 -0.027198 10 1 0 -0.898571 -1.233287 -0.039996 11 6 0 2.562940 0.591861 -0.015175 12 1 0 3.359702 1.349656 -0.018962 13 7 0 2.806774 -0.663053 -0.016974 14 6 0 4.065019 -1.267866 -0.013460 15 6 0 3.984129 -2.681688 -0.026044 16 6 0 5.341918 -0.670192 0.003332 17 6 0 5.135452 -3.470359 -0.024181 18 6 0 6.489482 -1.453992 0.005740 19 6 0 6.383221 -2.853005 -0.008842 20 1 0 5.438386 0.411607 0.017294 21 1 0 5.032875 -4.550456 -0.034189 22 1 0 7.467138 -0.980321 0.019793 23 1 0 7.281411 -3.464412 -0.006687 24 8 0 2.768936 -3.274929 -0.039583 25 1 0 2.130393 -2.526445 -0.032680 26 6 0 -2.500714 0.431057 -0.000079 27 1 0 -3.365970 1.101813 -0.009004 28 7 0 -2.626865 -0.853704 0.018649 29 6 0 -3.858930 -1.532152 -0.003459 30 6 0 -5.137912 -0.943365 -0.099143 31 6 0 -3.789275 -2.943665 0.074963 32 6 0 -6.289016 -1.719043 -0.117975 33 6 0 -4.946239 -3.724182 0.055056 34 6 0 -6.191879 -3.114394 -0.040920 35 1 0 -5.236815 0.135117 -0.166101 36 1 0 -7.260511 -1.239617 -0.194980 37 1 0 -4.843522 -4.802324 0.117510 38 1 0 -7.089260 -3.726131 -0.056179 39 6 0 -0.213924 4.830327 0.015814 40 6 0 1.148111 5.610816 -0.000609 41 1 0 2.035452 4.978009 -0.029363 42 1 0 1.217121 6.267063 -0.872400 43 1 0 1.254120 6.240963 0.886673 44 6 0 -1.046484 5.237037 -1.247216 45 1 0 -0.873745 6.283097 -1.518635 46 1 0 -0.781374 4.624288 -2.115662 47 1 0 -2.123562 5.122853 -1.083872 48 6 0 -1.006136 5.220188 1.309629 49 1 0 -0.825151 6.262755 1.589186 50 1 0 -2.087653 5.106987 1.178495 51 1 0 -0.713731 4.596140 2.161091 52 8 0 -2.602719 -3.595157 0.177924 53 1 0 -1.905181 -2.918465 0.193301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1516170 0.0994959 0.0609223 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.2120435694 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.16181049 A.U. after 12 cycles Convg = 0.9099D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.013426517 RMS 0.001791769 Step number 4 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 8.82D-01 RLast= 3.93D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00216 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00243 0.01160 0.01163 0.01165 0.01263 Eigenvalues --- 0.01378 0.01393 0.01528 0.01584 0.01927 Eigenvalues --- 0.01930 0.01961 0.02035 0.02036 0.02048 Eigenvalues --- 0.02086 0.02089 0.02089 0.02100 0.02102 Eigenvalues --- 0.02102 0.02131 0.02131 0.02145 0.02145 Eigenvalues --- 0.02146 0.02151 0.02152 0.02152 0.02157 Eigenvalues --- 0.02157 0.02159 0.02159 0.02319 0.02353 Eigenvalues --- 0.03330 0.03353 0.04736 0.05006 0.05118 Eigenvalues --- 0.05290 0.05295 0.05355 0.05356 0.05363 Eigenvalues --- 0.05715 0.07446 0.14783 0.15346 0.15510 Eigenvalues --- 0.15905 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16211 0.19671 0.21829 0.21999 Eigenvalues --- 0.22016 0.22270 0.22476 0.22557 0.23124 Eigenvalues --- 0.23484 0.23804 0.24455 0.24479 0.24852 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25941 0.28076 0.28325 0.28399 Eigenvalues --- 0.28501 0.28519 0.31835 0.33132 0.33782 Eigenvalues --- 0.33922 0.34108 0.34133 0.34134 0.34134 Eigenvalues --- 0.34134 0.34134 0.34134 0.34136 0.34931 Eigenvalues --- 0.35245 0.35246 0.35246 0.35246 0.35277 Eigenvalues --- 0.35279 0.35329 0.35329 0.35331 0.36615 Eigenvalues --- 0.39584 0.39999 0.40763 0.41266 0.41674 Eigenvalues --- 0.41926 0.41980 0.42939 0.44856 0.45098 Eigenvalues --- 0.45236 0.45457 0.45638 0.45677 0.46102 Eigenvalues --- 0.46319 0.46401 0.46480 0.46650 0.46655 Eigenvalues --- 0.51922 0.53814 0.54067 0.54890 0.58026 Eigenvalues --- 0.64443 0.75073 0.758811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.23257. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.12042793 RMS(Int)= 0.00486880 Iteration 2 RMS(Cart)= 0.00921457 RMS(Int)= 0.00021927 Iteration 3 RMS(Cart)= 0.00004126 RMS(Int)= 0.00021842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64358 0.00097 0.00055 0.00304 0.00367 2.64725 R2 2.64243 -0.00126 -0.00089 -0.00098 -0.00167 2.64076 R3 2.92449 -0.00089 -0.00050 0.00196 0.00146 2.92595 R4 2.65241 0.00109 0.00105 0.00227 0.00320 2.65561 R5 2.05401 -0.00008 -0.00020 -0.00050 -0.00071 2.05330 R6 2.65918 0.00089 0.00141 0.00223 0.00377 2.66295 R7 2.04690 0.00100 0.00071 0.00157 0.00228 2.04918 R8 2.68114 0.00102 0.00151 0.00174 0.00235 2.68349 R9 2.74496 0.00346 -0.00276 0.01691 0.01360 2.75856 R10 2.67151 0.00079 0.00015 0.00084 0.00091 2.67241 R11 2.76692 0.00040 -0.00109 0.00777 0.00668 2.77360 R12 2.54621 -0.00716 0.00402 -0.00570 -0.00184 2.54437 R13 1.87509 -0.00078 0.00132 -0.00241 -0.00045 1.87464 R14 3.34568 -0.00004 0.00104 -0.00056 0.00121 3.34689 R15 2.07792 0.00092 0.00026 0.00096 0.00122 2.07914 R16 2.41580 0.00188 0.00090 0.00441 0.00531 2.42111 R17 2.63818 -0.00284 -0.00001 -0.00327 -0.00328 2.63489 R18 2.67621 0.00214 0.00287 0.00647 0.00936 2.68557 R19 2.66442 -0.00395 -0.00139 -0.00756 -0.00895 2.65548 R20 2.63720 0.00249 0.00188 0.00658 0.00848 2.64568 R21 2.55554 -0.00136 0.00060 0.00509 0.00568 2.56123 R22 2.62614 0.00067 -0.00003 0.00151 0.00146 2.62761 R23 2.05259 0.00078 0.00034 0.00082 0.00116 2.05374 R24 2.63092 -0.00021 -0.00028 -0.00102 -0.00130 2.62962 R25 2.05036 0.00009 -0.00006 0.00031 0.00024 2.05060 R26 2.65151 -0.00020 -0.00021 -0.00186 -0.00209 2.64942 R27 2.05309 -0.00017 -0.00016 -0.00054 -0.00070 2.05239 R28 2.05326 0.00019 0.00017 0.00061 0.00077 2.05403 R29 1.85926 0.00215 0.00185 0.00388 0.00574 1.86499 R30 2.06894 0.00086 0.00031 0.00127 0.00158 2.07052 R31 2.43978 0.00438 0.00009 0.00581 0.00597 2.44575 R32 2.65825 -0.00065 0.00004 -0.00073 -0.00069 2.65756 R33 2.66687 -0.00324 -0.00116 -0.00617 -0.00733 2.65954 R34 2.67473 0.00178 -0.00082 0.00205 0.00124 2.67597 R35 2.62330 0.00038 0.00017 0.00127 0.00143 2.62473 R36 2.05050 0.00085 0.00025 0.00108 0.00133 2.05183 R37 2.63762 0.00268 0.00186 0.00690 0.00877 2.64639 R38 2.56541 -0.00049 0.00046 0.00654 0.00700 2.57241 R39 2.64722 -0.00008 0.00027 -0.00081 -0.00055 2.64667 R40 2.05240 -0.00014 -0.00011 -0.00040 -0.00051 2.05190 R41 2.62711 -0.00060 -0.00011 -0.00143 -0.00154 2.62557 R42 2.05002 0.00014 -0.00005 0.00046 0.00041 2.05043 R43 2.05255 0.00014 0.00016 0.00047 0.00062 2.05317 R44 2.96667 -0.00466 -0.00367 -0.01882 -0.02249 2.94419 R45 2.96019 -0.00407 -0.00108 -0.01597 -0.01705 2.94314 R46 2.96003 -0.00406 -0.00110 -0.01594 -0.01704 2.94299 R47 2.06027 0.00093 0.00088 0.00089 0.00176 2.06204 R48 2.06616 0.00049 0.00033 0.00188 0.00221 2.06837 R49 2.06629 0.00048 0.00031 0.00183 0.00215 2.06843 R50 2.06815 0.00074 0.00040 0.00256 0.00296 2.07111 R51 2.07004 -0.00017 -0.00017 -0.00052 -0.00069 2.06935 R52 2.06993 0.00002 -0.00014 -0.00012 -0.00025 2.06968 R53 2.06824 0.00076 0.00040 0.00258 0.00298 2.07122 R54 2.06982 0.00002 -0.00013 -0.00010 -0.00023 2.06960 R55 2.07003 -0.00019 -0.00017 -0.00056 -0.00073 2.06930 R56 1.83674 -0.00077 0.00101 -0.00069 0.00032 1.83706 A1 2.02032 0.00050 -0.00068 -0.00070 -0.00139 2.01893 A2 2.05682 0.00407 0.00397 0.01360 0.01757 2.07439 A3 2.20604 -0.00456 -0.00330 -0.01290 -0.01619 2.18985 A4 2.14744 0.00031 -0.00006 0.00204 0.00164 2.14907 A5 2.08185 0.00081 0.00123 0.00478 0.00618 2.08802 A6 2.05390 -0.00112 -0.00117 -0.00682 -0.00782 2.04608 A7 2.16423 0.00051 0.00096 0.00200 0.00297 2.16720 A8 2.09565 -0.00045 -0.00115 -0.00110 -0.00226 2.09340 A9 2.02330 -0.00006 0.00019 -0.00090 -0.00072 2.02258 A10 2.08919 -0.00178 0.00090 -0.00503 -0.00376 2.08544 A11 2.05402 0.00144 0.00299 0.00848 0.01281 2.06683 A12 2.13997 0.00034 -0.00389 -0.00345 -0.00905 2.13092 A13 2.07233 -0.00132 0.00039 -0.00382 -0.00371 2.06862 A14 2.03253 0.00204 0.00325 0.01081 0.01419 2.04672 A15 2.17833 -0.00072 -0.00364 -0.00698 -0.01048 2.16785 A16 2.07286 0.00178 -0.00150 0.00551 0.00420 2.07706 A17 2.10168 -0.00291 0.00469 -0.00725 -0.00390 2.09778 A18 2.10864 0.00113 -0.00319 0.00171 -0.00036 2.10828 A19 1.86645 -0.00832 0.02152 -0.02915 -0.00829 1.85816 A20 1.97566 0.00168 0.00258 0.01078 0.01336 1.98902 A21 2.16831 0.00050 -0.00110 0.00110 -0.00001 2.16830 A22 2.13921 -0.00218 -0.00147 -0.01187 -0.01335 2.12586 A23 2.21077 -0.00857 -0.00328 -0.02216 -0.02544 2.18533 A24 1.96168 0.00131 0.00044 0.00506 0.00550 1.96717 A25 2.25572 -0.00422 -0.00255 -0.01381 -0.01636 2.23936 A26 2.06578 0.00291 0.00210 0.00875 0.01087 2.07665 A27 2.11420 -0.00311 -0.00320 -0.01156 -0.01474 2.09947 A28 2.08215 0.00026 0.00244 0.00198 0.00441 2.08656 A29 2.08683 0.00284 0.00076 0.00958 0.01032 2.09715 A30 2.10456 -0.00060 -0.00039 -0.00179 -0.00219 2.10237 A31 2.09760 -0.00079 -0.00056 -0.00353 -0.00408 2.09352 A32 2.08102 0.00138 0.00094 0.00532 0.00627 2.08729 A33 2.08153 0.00030 0.00098 0.00387 0.00486 2.08638 A34 2.07667 -0.00027 -0.00091 -0.00201 -0.00294 2.07373 A35 2.12499 -0.00003 -0.00007 -0.00185 -0.00192 2.12307 A36 2.09417 -0.00006 -0.00004 -0.00036 -0.00043 2.09374 A37 2.09117 0.00019 0.00013 0.00144 0.00158 2.09275 A38 2.09785 -0.00013 -0.00009 -0.00107 -0.00115 2.09670 A39 2.10612 0.00055 0.00054 0.00110 0.00164 2.10776 A40 2.08447 -0.00006 0.00006 0.00104 0.00111 2.08558 A41 2.09259 -0.00049 -0.00061 -0.00214 -0.00274 2.08985 A42 1.82285 0.00090 0.00616 0.01391 0.02007 1.84292 A43 1.99156 -0.00048 0.00471 0.00475 0.01003 2.00159 A44 2.15919 0.00585 -0.00612 0.01748 0.01018 2.16937 A45 2.13241 -0.00537 0.00143 -0.02231 -0.02031 2.11210 A46 2.17159 -0.01343 -0.00071 -0.03445 -0.03516 2.13643 A47 2.20634 -0.00651 0.00113 -0.01602 -0.01490 2.19145 A48 2.02306 0.00448 -0.00356 0.00908 0.00552 2.02858 A49 2.05378 0.00203 0.00243 0.00692 0.00936 2.06314 A50 2.11682 0.00001 -0.00075 -0.00070 -0.00146 2.11536 A51 2.09609 -0.00103 -0.00020 -0.00388 -0.00408 2.09201 A52 2.07026 0.00103 0.00094 0.00455 0.00549 2.07575 A53 2.11307 -0.00278 -0.00221 -0.00950 -0.01171 2.10136 A54 2.12445 0.00229 -0.00152 0.00291 0.00137 2.12582 A55 2.04566 0.00048 0.00373 0.00656 0.01027 2.05593 A56 2.09247 -0.00008 -0.00015 -0.00043 -0.00059 2.09188 A57 2.08982 0.00010 0.00007 0.00084 0.00092 2.09074 A58 2.10090 -0.00002 0.00007 -0.00042 -0.00034 2.10056 A59 2.09256 0.00068 0.00058 0.00419 0.00477 2.09733 A60 2.06741 -0.00070 -0.00120 -0.00380 -0.00501 2.06240 A61 2.12321 0.00002 0.00062 -0.00040 0.00022 2.12343 A62 2.09768 0.00014 0.00010 -0.00050 -0.00041 2.09727 A63 2.09779 -0.00021 -0.00027 -0.00085 -0.00111 2.09668 A64 2.08772 0.00006 0.00017 0.00134 0.00152 2.08924 A65 1.99311 -0.00097 -0.00354 0.00082 -0.00268 1.99042 A66 1.88018 0.00075 0.00081 0.00848 0.00926 1.88944 A67 1.87880 0.00068 0.00058 0.00772 0.00826 1.88706 A68 1.90033 0.00006 0.00011 -0.00737 -0.00728 1.89305 A69 1.90043 0.00011 0.00013 -0.00698 -0.00686 1.89357 A70 1.90982 -0.00063 0.00218 -0.00255 -0.00048 1.90934 A71 2.00186 -0.00145 -0.00201 -0.00641 -0.00844 1.99342 A72 1.94067 -0.00054 -0.00090 -0.00508 -0.00601 1.93467 A73 1.94136 -0.00049 -0.00087 -0.00453 -0.00542 1.93594 A74 1.85040 0.00110 0.00158 0.00726 0.00882 1.85922 A75 1.85146 0.00110 0.00160 0.00759 0.00916 1.86062 A76 1.87025 0.00052 0.00100 0.00268 0.00365 1.87390 A77 1.94361 -0.00096 -0.00098 -0.00710 -0.00812 1.93550 A78 1.94482 -0.00092 -0.00048 -0.00515 -0.00565 1.93917 A79 1.95553 -0.00067 -0.00054 -0.00451 -0.00507 1.95046 A80 1.87532 0.00098 0.00065 0.00600 0.00662 1.88195 A81 1.86693 0.00077 0.00034 0.00428 0.00459 1.87151 A82 1.87328 0.00098 0.00117 0.00774 0.00891 1.88219 A83 1.94383 -0.00092 -0.00089 -0.00675 -0.00766 1.93616 A84 1.95496 -0.00069 -0.00062 -0.00466 -0.00530 1.94966 A85 1.94469 -0.00094 -0.00052 -0.00533 -0.00586 1.93883 A86 1.86744 0.00077 0.00037 0.00438 0.00472 1.87216 A87 1.87548 0.00097 0.00065 0.00598 0.00660 1.88208 A88 1.87314 0.00099 0.00115 0.00764 0.00878 1.88193 A89 1.86957 0.00149 0.00458 0.01341 0.01799 1.88756 D1 -0.00113 0.00005 -0.00004 0.00129 0.00126 0.00012 D2 3.13916 -0.00007 -0.00021 -0.00240 -0.00261 3.13655 D3 -3.13921 0.00009 0.00038 0.00302 0.00343 -3.13578 D4 0.00109 -0.00003 0.00021 -0.00067 -0.00044 0.00065 D5 0.00262 0.00008 0.00023 0.00276 0.00298 0.00560 D6 -3.13846 -0.00001 0.00025 0.00026 0.00048 -3.13798 D7 3.14035 0.00005 -0.00022 0.00092 0.00072 3.14107 D8 -0.00074 -0.00003 -0.00021 -0.00158 -0.00177 -0.00250 D9 -3.13068 0.00003 0.00005 0.00542 0.00547 -3.12521 D10 -1.01760 0.00003 -0.00152 0.00265 0.00111 -1.01650 D11 1.04030 0.00003 0.00176 0.00823 0.01002 1.05031 D12 0.01485 0.00007 0.00052 0.00731 0.00783 0.02268 D13 2.12793 0.00006 -0.00105 0.00455 0.00347 2.13139 D14 -2.09736 0.00007 0.00222 0.01013 0.01237 -2.08498 D15 -0.00209 -0.00017 -0.00023 -0.00564 -0.00584 -0.00792 D16 3.14042 -0.00018 -0.00010 -0.00551 -0.00557 3.13485 D17 3.14079 -0.00006 -0.00007 -0.00201 -0.00207 3.13872 D18 0.00011 -0.00006 0.00006 -0.00188 -0.00180 -0.00169 D19 -0.00082 -0.00007 -0.00014 -0.00231 -0.00245 -0.00327 D20 -3.14142 -0.00015 0.00000 -0.00530 -0.00532 3.13645 D21 3.14028 0.00001 -0.00016 0.00010 -0.00005 3.14023 D22 -0.00032 -0.00007 -0.00001 -0.00290 -0.00292 -0.00324 D23 0.00390 0.00018 0.00032 0.00594 0.00622 0.01012 D24 -3.13452 0.00043 0.00035 0.01485 0.01513 -3.11939 D25 -3.13865 0.00018 0.00018 0.00581 0.00595 -3.13270 D26 0.00612 0.00043 0.00021 0.01472 0.01486 0.02098 D27 0.01599 0.00054 0.00423 0.06443 0.06860 0.08459 D28 -3.11884 0.00080 0.00268 0.07607 0.07869 -3.04015 D29 -3.12466 0.00054 0.00437 0.06456 0.06887 -3.05579 D30 0.02369 0.00079 0.00282 0.07621 0.07896 0.10266 D31 -0.00251 -0.00006 -0.00014 -0.00216 -0.00229 -0.00480 D32 3.13590 -0.00032 -0.00016 -0.01113 -0.01126 3.12464 D33 3.13801 0.00002 -0.00030 0.00111 0.00080 3.13881 D34 -0.00678 -0.00024 -0.00031 -0.00785 -0.00817 -0.01494 D35 -0.00755 0.00009 0.00101 0.00561 0.00664 -0.00091 D36 3.13569 0.00005 -0.00081 0.00413 0.00331 3.13900 D37 3.13510 0.00001 0.00117 0.00241 0.00359 3.13869 D38 -0.00484 -0.00003 -0.00066 0.00093 0.00026 -0.00458 D39 0.01172 0.00032 0.00085 0.01872 0.01950 0.03122 D40 -3.12663 0.00058 0.00087 0.02781 0.02856 -3.09806 D41 -3.13422 -0.00022 -0.00229 -0.00497 -0.00729 -3.14151 D42 0.00917 -0.00026 -0.00431 -0.00661 -0.01090 -0.00172 D43 -3.13457 0.00003 0.00009 0.00248 0.00257 -3.13200 D44 0.00969 0.00002 0.00028 0.00264 0.00292 0.01261 D45 -3.14105 0.00004 0.00013 0.00127 0.00141 -3.13964 D46 0.00011 0.00006 0.00017 0.00253 0.00270 0.00281 D47 -0.00181 0.00003 -0.00004 0.00109 0.00105 -0.00076 D48 3.13935 0.00006 0.00000 0.00234 0.00234 -3.14149 D49 3.14014 -0.00001 -0.00017 -0.00078 -0.00095 3.13919 D50 0.00147 -0.00004 -0.00008 -0.00151 -0.00160 -0.00013 D51 0.00136 -0.00002 0.00003 -0.00059 -0.00057 0.00079 D52 -3.13732 -0.00005 0.00011 -0.00133 -0.00122 -3.13854 D53 0.00069 -0.00002 0.00001 -0.00062 -0.00061 0.00008 D54 -3.14150 0.00000 0.00001 0.00010 0.00011 -3.14138 D55 -3.14046 -0.00005 -0.00003 -0.00188 -0.00191 3.14081 D56 0.00053 -0.00003 -0.00003 -0.00116 -0.00119 -0.00065 D57 -0.00525 0.00012 -0.00010 0.00706 0.00695 0.00170 D58 3.13591 0.00015 -0.00007 0.00829 0.00823 -3.13904 D59 0.00019 0.00000 0.00002 -0.00034 -0.00033 -0.00014 D60 -3.14049 -0.00001 0.00004 -0.00041 -0.00037 -3.14086 D61 3.13889 0.00002 -0.00007 0.00038 0.00030 3.13919 D62 -0.00178 0.00002 -0.00005 0.00031 0.00026 -0.00153 D63 0.00091 -0.00001 0.00003 -0.00036 -0.00032 0.00059 D64 3.14089 0.00002 0.00001 0.00064 0.00066 3.14155 D65 -3.14007 -0.00003 0.00003 -0.00109 -0.00107 -3.14114 D66 -0.00009 0.00000 0.00001 -0.00010 -0.00008 -0.00018 D67 -0.00135 0.00002 -0.00005 0.00083 0.00079 -0.00056 D68 -3.14133 -0.00001 -0.00003 -0.00017 -0.00020 -3.14153 D69 3.13932 0.00003 -0.00007 0.00091 0.00084 3.14016 D70 -0.00065 0.00000 -0.00005 -0.00010 -0.00015 -0.00081 D71 -3.12039 0.00051 -0.00120 0.00902 0.00792 -3.11247 D72 0.02850 0.00076 -0.00288 0.02147 0.01849 0.04699 D73 0.04437 0.00178 0.00421 0.05964 0.06383 0.10820 D74 -3.10066 0.00170 0.00402 0.05640 0.06044 -3.04022 D75 3.13642 -0.00023 -0.00034 -0.00842 -0.00876 3.12766 D76 0.00155 -0.00008 0.00016 -0.00268 -0.00253 -0.00099 D77 -0.00169 -0.00015 -0.00014 -0.00514 -0.00530 -0.00699 D78 -3.13656 -0.00001 0.00037 0.00060 0.00093 -3.13563 D79 -3.13594 0.00028 0.00040 0.00960 0.01002 -3.12592 D80 0.01055 0.00052 0.00076 0.01845 0.01919 0.02975 D81 0.00254 0.00020 0.00023 0.00661 0.00684 0.00937 D82 -3.13416 0.00044 0.00058 0.01546 0.01601 -3.11815 D83 0.00015 0.00001 -0.00001 0.00048 0.00045 0.00060 D84 -3.13877 0.00008 0.00021 0.00270 0.00291 -3.13586 D85 3.13512 -0.00014 -0.00051 -0.00521 -0.00575 3.12937 D86 -0.00380 -0.00008 -0.00029 -0.00299 -0.00330 -0.00710 D87 -0.00185 -0.00010 -0.00017 -0.00343 -0.00359 -0.00544 D88 3.14152 -0.00001 -0.00002 -0.00003 -0.00004 3.14148 D89 3.13506 -0.00033 -0.00052 -0.01191 -0.01243 3.12264 D90 -0.00475 -0.00023 -0.00038 -0.00850 -0.00888 -0.01363 D91 0.01148 0.00059 0.00125 0.03345 0.03465 0.04614 D92 -3.12539 0.00083 0.00160 0.04202 0.04366 -3.08173 D93 0.00061 0.00008 0.00007 0.00290 0.00297 0.00357 D94 -3.14059 0.00002 0.00009 0.00056 0.00066 -3.13993 D95 3.13951 0.00002 -0.00016 0.00067 0.00050 3.14001 D96 -0.00169 -0.00004 -0.00014 -0.00167 -0.00181 -0.00350 D97 0.00024 -0.00004 0.00002 -0.00142 -0.00138 -0.00114 D98 3.14144 0.00003 0.00000 0.00091 0.00092 -3.14083 D99 3.13999 -0.00014 -0.00013 -0.00494 -0.00506 3.13493 D100 -0.00199 -0.00007 -0.00015 -0.00261 -0.00276 -0.00475 D101 0.01154 0.00009 0.00079 0.00722 0.00801 0.01954 D102 2.11069 0.00009 0.00073 0.00830 0.00903 2.11972 D103 -2.08953 0.00006 0.00081 0.00530 0.00611 -2.08341 D104 -2.09034 -0.00027 0.00203 0.00115 0.00318 -2.08716 D105 0.00882 -0.00027 0.00197 0.00224 0.00421 0.01302 D106 2.09179 -0.00030 0.00205 -0.00076 0.00129 2.09307 D107 2.11171 0.00039 -0.00073 0.01260 0.01187 2.12357 D108 -2.07232 0.00039 -0.00079 0.01369 0.01289 -2.05943 D109 0.01064 0.00036 -0.00071 0.01069 0.00997 0.02062 D110 -2.75937 -0.00074 -0.01811 -0.12908 -0.14718 -2.90655 D111 -0.66569 -0.00077 -0.01828 -0.12977 -0.14804 -0.81372 D112 1.43355 -0.00061 -0.01749 -0.12657 -0.14405 1.28949 D113 -0.58924 -0.00142 -0.02187 -0.12729 -0.14917 -0.73841 D114 1.50444 -0.00145 -0.02204 -0.12798 -0.15003 1.35441 D115 -2.67951 -0.00128 -0.02125 -0.12478 -0.14604 -2.82555 D116 1.48604 -0.00162 -0.02039 -0.14160 -0.16199 1.32405 D117 -2.70347 -0.00165 -0.02056 -0.14229 -0.16284 -2.86631 D118 -0.60423 -0.00149 -0.01977 -0.13908 -0.15886 -0.76309 D119 2.75888 0.00073 0.01816 0.12981 0.14796 2.90684 D120 -1.43363 0.00061 0.01760 0.12756 0.14516 -1.28847 D121 0.66494 0.00075 0.01829 0.13041 0.14869 0.81363 D122 0.58956 0.00142 0.02205 0.12825 0.15031 0.73987 D123 2.68024 0.00130 0.02149 0.12600 0.14751 2.82775 D124 -1.50437 0.00144 0.02218 0.12886 0.15104 -1.35334 D125 -1.48565 0.00165 0.02059 0.14280 0.16339 -1.32227 D126 0.60503 0.00153 0.02003 0.14055 0.16058 0.76561 D127 2.70359 0.00167 0.02071 0.14341 0.16411 2.86771 Item Value Threshold Converged? Maximum Force 0.013427 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.677404 0.001800 NO RMS Displacement 0.120070 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042275 3.274138 0.018333 2 6 0 -1.213365 2.505826 -0.007389 3 6 0 1.154887 2.553298 0.020156 4 6 0 -1.209838 1.100722 -0.030031 5 6 0 1.231773 1.146516 -0.008356 6 6 0 0.028006 0.404873 -0.036983 7 1 0 -2.180720 3.000634 -0.005524 8 1 0 2.103112 3.078878 0.042812 9 8 0 0.048230 -0.940563 -0.084450 10 1 0 -0.897790 -1.234262 -0.138161 11 6 0 2.571083 0.546127 -0.008694 12 1 0 3.390012 1.280566 0.013054 13 7 0 2.795599 -0.715060 -0.030097 14 6 0 4.058035 -1.307004 -0.030795 15 6 0 3.998485 -2.726358 -0.069976 16 6 0 5.314582 -0.678943 0.004826 17 6 0 5.176610 -3.482728 -0.073794 18 6 0 6.481124 -1.435627 0.000803 19 6 0 6.407790 -2.835160 -0.038841 20 1 0 5.378385 0.405472 0.037914 21 1 0 5.103263 -4.564950 -0.104262 22 1 0 7.447566 -0.940901 0.029213 23 1 0 7.321982 -3.423123 -0.041792 24 8 0 2.792610 -3.344108 -0.104683 25 1 0 2.122904 -2.619244 -0.096762 26 6 0 -2.491907 0.402924 -0.047221 27 1 0 -3.367686 1.056744 -0.124860 28 7 0 -2.624276 -0.881583 0.039745 29 6 0 -3.878409 -1.515502 -0.015348 30 6 0 -5.104662 -0.881462 -0.289175 31 6 0 -3.884715 -2.911871 0.219896 32 6 0 -6.291748 -1.600969 -0.337315 33 6 0 -5.083492 -3.633908 0.167504 34 6 0 -6.279150 -2.982894 -0.109959 35 1 0 -5.130153 0.187276 -0.479084 36 1 0 -7.224198 -1.089330 -0.555857 37 1 0 -5.046479 -4.702252 0.353467 38 1 0 -7.204900 -3.550347 -0.148059 39 6 0 -0.161743 4.817549 0.049775 40 6 0 1.207818 5.560279 0.053267 41 1 0 2.075349 4.899594 0.013696 42 1 0 1.288735 6.232240 -0.806922 43 1 0 1.319642 6.169709 0.955579 44 6 0 -0.965247 5.270398 -1.205192 45 1 0 -0.875189 6.351976 -1.357692 46 1 0 -0.598436 4.772697 -2.109011 47 1 0 -2.032404 5.044332 -1.107246 48 6 0 -0.943465 5.216746 1.336214 49 1 0 -0.852327 6.291260 1.532241 50 1 0 -2.011639 4.991985 1.247246 51 1 0 -0.560257 4.682392 2.211826 52 8 0 -2.745161 -3.594264 0.517871 53 1 0 -2.014513 -2.955191 0.570520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1524988 0.0982824 0.0607169 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2517.2220817278 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.16616937 A.U. after 13 cycles Convg = 0.3960D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.006711627 RMS 0.001178371 Step number 5 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 9.23D-01 RLast= 6.84D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00174 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00304 0.01145 0.01163 0.01222 0.01263 Eigenvalues --- 0.01372 0.01380 0.01527 0.01588 0.01917 Eigenvalues --- 0.01927 0.01966 0.01995 0.02036 0.02050 Eigenvalues --- 0.02076 0.02087 0.02089 0.02098 0.02102 Eigenvalues --- 0.02103 0.02117 0.02131 0.02143 0.02145 Eigenvalues --- 0.02145 0.02149 0.02152 0.02152 0.02157 Eigenvalues --- 0.02158 0.02159 0.02160 0.02211 0.02353 Eigenvalues --- 0.03311 0.03355 0.04753 0.05077 0.05185 Eigenvalues --- 0.05344 0.05352 0.05427 0.05430 0.05434 Eigenvalues --- 0.05661 0.07464 0.14743 0.15260 0.15335 Eigenvalues --- 0.15938 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16194 0.16847 0.19597 0.21847 0.22003 Eigenvalues --- 0.22007 0.22212 0.22470 0.22567 0.23164 Eigenvalues --- 0.23565 0.24012 0.24325 0.24476 0.24783 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25382 0.27409 0.27947 0.28344 0.28417 Eigenvalues --- 0.28519 0.29784 0.32955 0.33781 0.33806 Eigenvalues --- 0.34051 0.34128 0.34134 0.34134 0.34134 Eigenvalues --- 0.34134 0.34134 0.34135 0.34532 0.35122 Eigenvalues --- 0.35245 0.35246 0.35246 0.35254 0.35279 Eigenvalues --- 0.35292 0.35329 0.35331 0.35349 0.37850 Eigenvalues --- 0.39549 0.39863 0.40956 0.41460 0.41879 Eigenvalues --- 0.41976 0.42407 0.43719 0.45052 0.45094 Eigenvalues --- 0.45406 0.45465 0.45636 0.45822 0.46296 Eigenvalues --- 0.46394 0.46434 0.46648 0.46655 0.48945 Eigenvalues --- 0.52118 0.53869 0.54381 0.54964 0.58733 Eigenvalues --- 0.66576 0.75068 0.765991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.35772. Iteration 1 RMS(Cart)= 0.10985827 RMS(Int)= 0.00506414 Iteration 2 RMS(Cart)= 0.00723882 RMS(Int)= 0.00017420 Iteration 3 RMS(Cart)= 0.00002909 RMS(Int)= 0.00017292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64725 -0.00164 0.00131 -0.00325 -0.00187 2.64538 R2 2.64076 0.00035 -0.00060 -0.00124 -0.00168 2.63908 R3 2.92595 -0.00031 0.00052 -0.00221 -0.00169 2.92426 R4 2.65561 -0.00137 0.00115 -0.00131 -0.00025 2.65536 R5 2.05330 0.00035 -0.00025 0.00082 0.00057 2.05387 R6 2.66295 -0.00145 0.00135 -0.00156 -0.00012 2.66282 R7 2.04918 -0.00023 0.00082 0.00052 0.00134 2.05052 R8 2.68349 0.00184 0.00084 0.00706 0.00720 2.69069 R9 2.75856 -0.00432 0.00487 -0.01486 -0.01043 2.74813 R10 2.67241 0.00108 0.00032 0.00349 0.00375 2.67617 R11 2.77360 -0.00290 0.00239 -0.01203 -0.00964 2.76396 R12 2.54437 -0.00274 -0.00066 -0.01033 -0.01112 2.53326 R13 1.87464 -0.00016 -0.00016 0.00041 0.00075 1.87539 R14 3.34689 -0.00058 0.00043 -0.01339 -0.01238 3.33451 R15 2.07914 0.00006 0.00044 0.00108 0.00152 2.08066 R16 2.42111 -0.00039 0.00190 0.00054 0.00244 2.42354 R17 2.63489 0.00130 -0.00117 0.00190 0.00073 2.63562 R18 2.68557 -0.00260 0.00335 -0.00279 0.00057 2.68614 R19 2.65548 -0.00028 -0.00320 -0.00360 -0.00680 2.64867 R20 2.64568 -0.00192 0.00303 -0.00173 0.00130 2.64698 R21 2.56123 -0.00633 0.00203 -0.01823 -0.01620 2.54503 R22 2.62761 0.00028 0.00052 0.00091 0.00142 2.62903 R23 2.05374 0.00003 0.00041 0.00090 0.00131 2.05506 R24 2.62962 0.00027 -0.00047 0.00034 -0.00012 2.62950 R25 2.05060 0.00018 0.00009 0.00048 0.00057 2.05117 R26 2.64942 0.00025 -0.00075 0.00076 0.00001 2.64943 R27 2.05239 0.00013 -0.00025 0.00014 -0.00011 2.05228 R28 2.05403 -0.00012 0.00028 -0.00009 0.00019 2.05422 R29 1.86499 -0.00194 0.00205 -0.00098 0.00107 1.86607 R30 2.07052 -0.00049 0.00057 -0.00065 -0.00009 2.07044 R31 2.44575 -0.00074 0.00214 0.00064 0.00284 2.44859 R32 2.65756 0.00223 -0.00025 0.00479 0.00454 2.66210 R33 2.65954 0.00010 -0.00262 -0.00215 -0.00476 2.65478 R34 2.67597 -0.00158 0.00044 -0.00294 -0.00249 2.67347 R35 2.62473 0.00003 0.00051 0.00032 0.00083 2.62556 R36 2.05183 -0.00027 0.00048 0.00004 0.00051 2.05234 R37 2.64639 -0.00186 0.00314 -0.00151 0.00163 2.64802 R38 2.57241 -0.00507 0.00250 -0.01461 -0.01210 2.56031 R39 2.64667 0.00053 -0.00020 0.00154 0.00134 2.64801 R40 2.05190 0.00007 -0.00018 0.00003 -0.00015 2.05175 R41 2.62557 0.00003 -0.00055 -0.00037 -0.00093 2.62463 R42 2.05043 0.00016 0.00015 0.00045 0.00060 2.05103 R43 2.05317 -0.00014 0.00022 -0.00020 0.00003 2.05320 R44 2.94419 0.00222 -0.00804 0.00227 -0.00577 2.93842 R45 2.94314 -0.00205 -0.00610 -0.01018 -0.01628 2.92687 R46 2.94299 -0.00203 -0.00610 -0.01013 -0.01623 2.92676 R47 2.06204 -0.00066 0.00063 -0.00066 -0.00003 2.06200 R48 2.06837 -0.00020 0.00079 -0.00012 0.00067 2.06904 R49 2.06843 -0.00016 0.00077 -0.00001 0.00076 2.06919 R50 2.07111 0.00000 0.00106 0.00068 0.00174 2.07285 R51 2.06935 0.00023 -0.00025 0.00042 0.00018 2.06953 R52 2.06968 0.00018 -0.00009 0.00044 0.00035 2.07003 R53 2.07122 0.00004 0.00107 0.00080 0.00187 2.07310 R54 2.06960 0.00027 -0.00008 0.00069 0.00061 2.07021 R55 2.06930 0.00023 -0.00026 0.00041 0.00015 2.06944 R56 1.83706 0.00045 0.00011 0.00127 0.00138 1.83844 A1 2.01893 0.00019 -0.00050 -0.00052 -0.00102 2.01791 A2 2.07439 -0.00121 0.00629 0.00156 0.00784 2.08223 A3 2.18985 0.00103 -0.00579 -0.00103 -0.00682 2.18303 A4 2.14907 0.00001 0.00059 0.00082 0.00114 2.15021 A5 2.08802 0.00009 0.00221 0.00228 0.00462 2.09264 A6 2.04608 -0.00010 -0.00280 -0.00309 -0.00576 2.04032 A7 2.16720 0.00040 0.00106 0.00268 0.00376 2.17096 A8 2.09340 0.00045 -0.00081 0.00211 0.00130 2.09469 A9 2.02258 -0.00086 -0.00026 -0.00479 -0.00505 2.01753 A10 2.08544 0.00069 -0.00134 0.00130 0.00024 2.08567 A11 2.06683 -0.00154 0.00458 -0.00607 -0.00047 2.06637 A12 2.13092 0.00085 -0.00324 0.00475 0.00013 2.13104 A13 2.06862 0.00005 -0.00133 -0.00003 -0.00158 2.06703 A14 2.04672 -0.00217 0.00508 -0.00557 -0.00039 2.04633 A15 2.16785 0.00211 -0.00375 0.00562 0.00197 2.16982 A16 2.07706 -0.00134 0.00150 -0.00425 -0.00257 2.07449 A17 2.09778 0.00146 -0.00140 0.00842 0.00596 2.10374 A18 2.10828 -0.00012 -0.00013 -0.00409 -0.00334 2.10494 A19 1.85816 0.00039 -0.00296 0.00713 0.00363 1.86180 A20 1.98902 -0.00080 0.00478 -0.00059 0.00419 1.99320 A21 2.16830 0.00071 0.00000 0.00313 0.00312 2.17143 A22 2.12586 0.00009 -0.00477 -0.00254 -0.00731 2.11855 A23 2.18533 -0.00173 -0.00910 -0.01579 -0.02489 2.16045 A24 1.96717 -0.00145 0.00197 -0.00526 -0.00330 1.96387 A25 2.23936 0.00123 -0.00585 0.00087 -0.00499 2.23437 A26 2.07665 0.00022 0.00389 0.00440 0.00830 2.08495 A27 2.09947 0.00126 -0.00527 -0.00049 -0.00575 2.09371 A28 2.08656 -0.00211 0.00158 -0.00608 -0.00451 2.08205 A29 2.09715 0.00085 0.00369 0.00658 0.01026 2.10742 A30 2.10237 -0.00038 -0.00078 -0.00239 -0.00318 2.09920 A31 2.09352 0.00008 -0.00146 -0.00133 -0.00279 2.09072 A32 2.08729 0.00030 0.00224 0.00373 0.00597 2.09326 A33 2.08638 -0.00073 0.00174 -0.00251 -0.00077 2.08562 A34 2.07373 0.00040 -0.00105 0.00089 -0.00016 2.07357 A35 2.12307 0.00033 -0.00069 0.00162 0.00093 2.12400 A36 2.09374 -0.00055 -0.00015 -0.00169 -0.00186 2.09188 A37 2.09275 0.00035 0.00057 0.00159 0.00216 2.09491 A38 2.09670 0.00020 -0.00041 0.00010 -0.00030 2.09640 A39 2.10776 0.00019 0.00058 0.00269 0.00326 2.11102 A40 2.08558 -0.00025 0.00040 -0.00180 -0.00140 2.08418 A41 2.08985 0.00006 -0.00098 -0.00089 -0.00186 2.08798 A42 1.84292 -0.00457 0.00718 -0.02287 -0.01569 1.82723 A43 2.00159 0.00081 0.00359 0.00442 0.00844 2.01003 A44 2.16937 -0.00287 0.00364 -0.00790 -0.00522 2.16415 A45 2.11210 0.00207 -0.00727 0.00372 -0.00311 2.10899 A46 2.13643 0.00671 -0.01258 0.01389 0.00131 2.13775 A47 2.19145 0.00412 -0.00533 0.01165 0.00629 2.19774 A48 2.02858 -0.00453 0.00197 -0.01645 -0.01450 2.01408 A49 2.06314 0.00041 0.00335 0.00475 0.00811 2.07125 A50 2.11536 -0.00088 -0.00052 -0.00398 -0.00452 2.11084 A51 2.09201 0.00078 -0.00146 0.00234 0.00083 2.09284 A52 2.07575 0.00010 0.00196 0.00151 0.00342 2.07917 A53 2.10136 0.00113 -0.00419 0.00012 -0.00407 2.09729 A54 2.12582 -0.00163 0.00049 -0.00460 -0.00413 2.12168 A55 2.05593 0.00050 0.00367 0.00442 0.00807 2.06400 A56 2.09188 -0.00020 -0.00021 -0.00045 -0.00067 2.09121 A57 2.09074 0.00014 0.00033 0.00052 0.00084 2.09158 A58 2.10056 0.00006 -0.00012 -0.00010 -0.00023 2.10033 A59 2.09733 -0.00091 0.00171 -0.00317 -0.00146 2.09587 A60 2.06240 0.00044 -0.00179 0.00027 -0.00152 2.06089 A61 2.12343 0.00047 0.00008 0.00288 0.00296 2.12639 A62 2.09727 0.00044 -0.00015 0.00270 0.00255 2.09982 A63 2.09668 -0.00010 -0.00040 -0.00093 -0.00133 2.09535 A64 2.08924 -0.00034 0.00054 -0.00177 -0.00122 2.08802 A65 1.99042 0.00074 -0.00096 0.00846 0.00752 1.99794 A66 1.88944 -0.00017 0.00331 0.00066 0.00398 1.89342 A67 1.88706 -0.00024 0.00296 -0.00003 0.00293 1.88999 A68 1.89305 0.00005 -0.00260 -0.00015 -0.00281 1.89024 A69 1.89357 0.00012 -0.00246 0.00035 -0.00216 1.89141 A70 1.90934 -0.00055 -0.00017 -0.01013 -0.01035 1.89900 A71 1.99342 0.00110 -0.00302 0.00428 0.00125 1.99467 A72 1.93467 0.00031 -0.00215 0.00013 -0.00203 1.93264 A73 1.93594 0.00035 -0.00194 0.00083 -0.00112 1.93482 A74 1.85922 -0.00075 0.00315 -0.00211 0.00104 1.86026 A75 1.86062 -0.00070 0.00328 -0.00108 0.00219 1.86281 A76 1.87390 -0.00047 0.00131 -0.00256 -0.00127 1.87263 A77 1.93550 -0.00074 -0.00290 -0.00650 -0.00944 1.92606 A78 1.93917 -0.00038 -0.00202 -0.00391 -0.00595 1.93322 A79 1.95046 0.00045 -0.00181 0.00190 0.00008 1.95054 A80 1.88195 0.00052 0.00237 0.00412 0.00644 1.88839 A81 1.87151 0.00020 0.00164 0.00263 0.00425 1.87577 A82 1.88219 -0.00001 0.00319 0.00229 0.00548 1.88767 A83 1.93616 -0.00078 -0.00274 -0.00660 -0.00938 1.92679 A84 1.94966 0.00039 -0.00189 0.00150 -0.00041 1.94925 A85 1.93883 -0.00036 -0.00210 -0.00396 -0.00608 1.93275 A86 1.87216 0.00028 0.00169 0.00330 0.00497 1.87713 A87 1.88208 0.00052 0.00236 0.00403 0.00634 1.88843 A88 1.88193 0.00001 0.00314 0.00230 0.00545 1.88737 A89 1.88756 -0.00309 0.00643 -0.01392 -0.00748 1.88007 D1 0.00012 0.00005 0.00045 0.00318 0.00364 0.00376 D2 3.13655 0.00013 -0.00093 0.00501 0.00408 3.14063 D3 -3.13578 0.00002 0.00123 0.00205 0.00328 -3.13250 D4 0.00065 0.00010 -0.00016 0.00388 0.00373 0.00438 D5 0.00560 -0.00001 0.00106 0.00035 0.00141 0.00701 D6 -3.13798 0.00004 0.00017 0.00133 0.00150 -3.13648 D7 3.14107 0.00001 0.00026 0.00158 0.00185 -3.14027 D8 -0.00250 0.00006 -0.00063 0.00256 0.00193 -0.00057 D9 -3.12521 0.00012 0.00196 0.01252 0.01448 -3.11073 D10 -1.01650 0.00054 0.00040 0.01830 0.01870 -0.99779 D11 1.05031 -0.00034 0.00358 0.00662 0.01021 1.06052 D12 0.02268 0.00009 0.00280 0.01126 0.01406 0.03674 D13 2.13139 0.00051 0.00124 0.01705 0.01828 2.14968 D14 -2.08498 -0.00037 0.00443 0.00536 0.00979 -2.07519 D15 -0.00792 0.00001 -0.00209 -0.00283 -0.00492 -0.01284 D16 3.13485 0.00030 -0.00199 0.01086 0.00887 -3.13946 D17 3.13872 -0.00008 -0.00074 -0.00464 -0.00537 3.13334 D18 -0.00169 0.00021 -0.00064 0.00906 0.00841 0.00672 D19 -0.00327 -0.00007 -0.00088 -0.00408 -0.00496 -0.00823 D20 3.13645 0.00009 -0.00190 0.00247 0.00055 3.13700 D21 3.14023 -0.00012 -0.00002 -0.00504 -0.00505 3.13518 D22 -0.00324 0.00003 -0.00104 0.00152 0.00046 -0.00278 D23 0.01012 -0.00010 0.00223 -0.00111 0.00110 0.01122 D24 -3.11939 -0.00033 0.00541 -0.00888 -0.00352 -3.12290 D25 -3.13270 -0.00040 0.00213 -0.01534 -0.01322 3.13726 D26 0.02098 -0.00063 0.00532 -0.02311 -0.01784 0.00314 D27 0.08459 -0.00036 0.02454 -0.05680 -0.03227 0.05232 D28 -3.04015 -0.00072 0.02815 -0.07317 -0.04506 -3.08521 D29 -3.05579 -0.00006 0.02464 -0.04272 -0.01810 -3.07388 D30 0.10266 -0.00042 0.02825 -0.05909 -0.03089 0.07177 D31 -0.00480 0.00013 -0.00082 0.00435 0.00353 -0.00127 D32 3.12464 0.00037 -0.00403 0.01225 0.00821 3.13285 D33 3.13881 -0.00003 0.00029 -0.00268 -0.00240 3.13641 D34 -0.01494 0.00021 -0.00292 0.00523 0.00228 -0.01266 D35 -0.00091 -0.00011 0.00237 -0.00608 -0.00370 -0.00461 D36 3.13900 -0.00007 0.00118 -0.00411 -0.00293 3.13607 D37 3.13869 0.00005 0.00128 0.00088 0.00216 3.14085 D38 -0.00458 0.00009 0.00009 0.00284 0.00293 -0.00165 D39 0.03122 -0.00088 0.00698 -0.05196 -0.04499 -0.01376 D40 -3.09806 -0.00110 0.01022 -0.05987 -0.04969 3.13544 D41 -3.14151 0.00005 -0.00261 -0.00053 -0.00314 3.13853 D42 -0.00172 0.00010 -0.00390 0.00158 -0.00231 -0.00403 D43 -3.13200 0.00008 0.00092 0.00283 0.00374 -3.12826 D44 0.01261 0.00003 0.00104 0.00062 0.00167 0.01428 D45 -3.13964 -0.00004 0.00050 -0.00122 -0.00072 -3.14036 D46 0.00281 -0.00005 0.00097 -0.00136 -0.00040 0.00242 D47 -0.00076 0.00001 0.00038 0.00076 0.00114 0.00038 D48 -3.14149 0.00000 0.00084 0.00062 0.00146 -3.14003 D49 3.13919 0.00004 -0.00034 0.00153 0.00119 3.14038 D50 -0.00013 0.00001 -0.00057 0.00000 -0.00057 -0.00070 D51 0.00079 -0.00002 -0.00020 -0.00079 -0.00100 -0.00021 D52 -3.13854 -0.00005 -0.00044 -0.00232 -0.00275 -3.14129 D53 0.00008 0.00000 -0.00022 -0.00009 -0.00031 -0.00023 D54 -3.14138 0.00000 0.00004 -0.00015 -0.00011 -3.14150 D55 3.14081 0.00001 -0.00068 0.00004 -0.00064 3.14016 D56 -0.00065 0.00000 -0.00042 -0.00002 -0.00044 -0.00110 D57 0.00170 -0.00004 0.00249 -0.00108 0.00140 0.00309 D58 -3.13904 -0.00005 0.00295 -0.00122 0.00173 -3.13731 D59 -0.00014 0.00001 -0.00012 0.00016 0.00004 -0.00010 D60 -3.14086 -0.00001 -0.00013 -0.00041 -0.00055 -3.14141 D61 3.13919 0.00004 0.00011 0.00167 0.00178 3.14097 D62 -0.00153 0.00002 0.00009 0.00110 0.00120 -0.00033 D63 0.00059 -0.00001 -0.00011 -0.00056 -0.00067 -0.00009 D64 3.14155 0.00000 0.00024 0.00017 0.00041 -3.14123 D65 -3.14114 -0.00001 -0.00038 -0.00050 -0.00088 3.14117 D66 -0.00018 0.00001 -0.00003 0.00023 0.00020 0.00003 D67 -0.00056 0.00001 0.00028 0.00053 0.00082 0.00026 D68 -3.14153 0.00000 -0.00007 -0.00020 -0.00026 3.14140 D69 3.14016 0.00002 0.00030 0.00110 0.00140 3.14156 D70 -0.00081 0.00001 -0.00005 0.00037 0.00032 -0.00048 D71 -3.11247 0.00131 0.00283 0.04075 0.04359 -3.06888 D72 0.04699 0.00095 0.00662 0.02340 0.03001 0.07700 D73 0.10820 0.00302 0.02283 0.11636 0.13916 0.24736 D74 -3.04022 0.00279 0.02162 0.10732 0.12897 -2.91124 D75 3.12766 -0.00025 -0.00313 -0.01030 -0.01349 3.11416 D76 -0.00099 0.00006 -0.00091 0.00232 0.00135 0.00036 D77 -0.00699 0.00000 -0.00190 -0.00102 -0.00292 -0.00991 D78 -3.13563 0.00031 0.00033 0.01160 0.01192 -3.12371 D79 -3.12592 0.00025 0.00358 0.01155 0.01509 -3.11083 D80 0.02975 0.00034 0.00687 0.01664 0.02343 0.05318 D81 0.00937 0.00006 0.00245 0.00323 0.00569 0.01506 D82 -3.11815 0.00015 0.00573 0.00832 0.01403 -3.10411 D83 0.00060 -0.00005 0.00016 -0.00188 -0.00174 -0.00114 D84 -3.13586 0.00010 0.00104 0.00429 0.00534 -3.13053 D85 3.12937 -0.00036 -0.00206 -0.01438 -0.01649 3.11288 D86 -0.00710 -0.00020 -0.00118 -0.00821 -0.00941 -0.01651 D87 -0.00544 -0.00005 -0.00128 -0.00252 -0.00380 -0.00924 D88 3.14148 -0.00001 -0.00001 -0.00049 -0.00049 3.14099 D89 3.12264 -0.00016 -0.00444 -0.00748 -0.01196 3.11067 D90 -0.01363 -0.00011 -0.00318 -0.00545 -0.00865 -0.02228 D91 0.04614 0.00048 0.01240 0.03314 0.04550 0.09164 D92 -3.08173 0.00056 0.01562 0.03813 0.05378 -3.02795 D93 0.00357 0.00006 0.00106 0.00261 0.00368 0.00725 D94 -3.13993 0.00008 0.00024 0.00331 0.00356 -3.13638 D95 3.14001 -0.00010 0.00018 -0.00360 -0.00343 3.13658 D96 -0.00350 -0.00007 -0.00065 -0.00290 -0.00355 -0.00705 D97 -0.00114 -0.00001 -0.00049 -0.00041 -0.00089 -0.00203 D98 -3.14083 -0.00003 0.00033 -0.00111 -0.00077 3.14159 D99 3.13493 -0.00005 -0.00181 -0.00253 -0.00434 3.13059 D100 -0.00475 -0.00008 -0.00099 -0.00323 -0.00422 -0.00898 D101 0.01954 0.00015 0.00286 0.01502 0.01788 0.03743 D102 2.11972 0.00018 0.00323 0.01538 0.01860 2.13833 D103 -2.08341 0.00002 0.00219 0.01279 0.01498 -2.06844 D104 -2.08716 -0.00015 0.00114 0.00876 0.00990 -2.07726 D105 0.01302 -0.00012 0.00150 0.00911 0.01062 0.02364 D106 2.09307 -0.00027 0.00046 0.00652 0.00699 2.10006 D107 2.12357 0.00041 0.00425 0.02075 0.02500 2.14857 D108 -2.05943 0.00044 0.00461 0.02111 0.02572 -2.03371 D109 0.02062 0.00028 0.00357 0.01852 0.02209 0.04271 D110 -2.90655 -0.00145 -0.05265 -0.12998 -0.18263 -3.08918 D111 -0.81372 -0.00154 -0.05296 -0.13170 -0.18464 -0.99837 D112 1.28949 -0.00151 -0.05153 -0.13017 -0.18171 1.10778 D113 -0.73841 -0.00062 -0.05336 -0.11928 -0.17266 -0.91107 D114 1.35441 -0.00071 -0.05367 -0.12100 -0.17467 1.17974 D115 -2.82555 -0.00068 -0.05224 -0.11948 -0.17174 -2.99730 D116 1.32405 -0.00076 -0.05795 -0.12469 -0.18263 1.14143 D117 -2.86631 -0.00085 -0.05825 -0.12641 -0.18464 -3.05094 D118 -0.76309 -0.00081 -0.05683 -0.12489 -0.18170 -0.94480 D119 2.90684 0.00144 0.05293 0.13171 0.18464 3.09148 D120 -1.28847 0.00152 0.05193 0.13242 0.18435 -1.10412 D121 0.81363 0.00154 0.05319 0.13365 0.18682 1.00045 D122 0.73987 0.00061 0.05377 0.12115 0.17493 0.91481 D123 2.82775 0.00069 0.05277 0.12186 0.17464 3.00239 D124 -1.35334 0.00071 0.05403 0.12309 0.17711 -1.17622 D125 -1.32227 0.00079 0.05845 0.12687 0.18532 -1.13695 D126 0.76561 0.00087 0.05744 0.12758 0.18502 0.95063 D127 2.86771 0.00089 0.05871 0.12881 0.18750 3.05520 Item Value Threshold Converged? Maximum Force 0.006712 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.584747 0.001800 NO RMS Displacement 0.109566 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000435 3.257264 0.032986 2 6 0 -1.184907 2.512571 0.026589 3 6 0 1.181629 2.512285 0.021965 4 6 0 -1.210854 1.107704 0.014629 5 6 0 1.234358 1.104382 -0.002758 6 6 0 0.015138 0.383959 -0.007383 7 1 0 -2.144898 3.022091 0.035327 8 1 0 2.142002 3.017279 0.030803 9 8 0 0.014419 -0.956170 -0.040683 10 1 0 -0.936284 -1.240709 -0.031545 11 6 0 2.558848 0.484067 -0.017302 12 1 0 3.393605 1.202003 -0.011742 13 7 0 2.766398 -0.781399 -0.034129 14 6 0 4.035783 -1.358963 -0.051402 15 6 0 3.987341 -2.779172 -0.085495 16 6 0 5.278968 -0.711780 -0.038049 17 6 0 5.176332 -3.519403 -0.104975 18 6 0 6.455962 -1.453265 -0.057745 19 6 0 6.398144 -2.853696 -0.090963 20 1 0 5.322309 0.374526 -0.011696 21 1 0 5.117495 -4.602927 -0.131048 22 1 0 7.417067 -0.947689 -0.047124 23 1 0 7.320049 -3.429476 -0.106458 24 8 0 2.791006 -3.397528 -0.100071 25 1 0 2.129838 -2.664211 -0.085267 26 6 0 -2.502700 0.439953 0.006152 27 1 0 -3.371209 1.106117 -0.041964 28 7 0 -2.653911 -0.845985 0.055468 29 6 0 -3.916390 -1.463556 -0.040718 30 6 0 -5.103903 -0.848889 -0.471525 31 6 0 -3.951592 -2.831601 0.318043 32 6 0 -6.289927 -1.567506 -0.557178 33 6 0 -5.148825 -3.553643 0.223977 34 6 0 -6.308364 -2.925390 -0.211686 35 1 0 -5.096309 0.195973 -0.767685 36 1 0 -7.195030 -1.077046 -0.902239 37 1 0 -5.137220 -4.601282 0.507377 38 1 0 -7.232626 -3.492232 -0.281864 39 6 0 -0.076123 4.802613 0.058413 40 6 0 1.304613 5.516701 0.019704 41 1 0 2.157533 4.840570 -0.057864 42 1 0 1.365634 6.196273 -0.836589 43 1 0 1.458834 6.116361 0.922797 44 6 0 -0.901734 5.273563 -1.164473 45 1 0 -0.930607 6.369293 -1.206240 46 1 0 -0.458463 4.907352 -2.096539 47 1 0 -1.937011 4.918847 -1.116407 48 6 0 -0.811369 5.231561 1.352289 49 1 0 -0.840254 6.325395 1.430904 50 1 0 -1.845985 4.871762 1.368167 51 1 0 -0.300087 4.838434 2.237326 52 8 0 -2.851244 -3.471656 0.781942 53 1 0 -2.144429 -2.810726 0.882129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1533352 0.0977542 0.0608140 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2518.8593701507 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.16951767 A.U. after 13 cycles Convg = 0.4333D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.005742404 RMS 0.000856486 Step number 6 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 8.48D-01 RLast= 8.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00185 0.00237 0.00237 0.00237 0.00243 Eigenvalues --- 0.00383 0.01145 0.01163 0.01261 0.01309 Eigenvalues --- 0.01363 0.01491 0.01527 0.01668 0.01694 Eigenvalues --- 0.01927 0.01932 0.01977 0.02036 0.02050 Eigenvalues --- 0.02062 0.02087 0.02089 0.02095 0.02101 Eigenvalues --- 0.02104 0.02109 0.02131 0.02136 0.02145 Eigenvalues --- 0.02145 0.02147 0.02152 0.02152 0.02157 Eigenvalues --- 0.02158 0.02159 0.02160 0.02353 0.02435 Eigenvalues --- 0.03310 0.03344 0.04663 0.05069 0.05250 Eigenvalues --- 0.05373 0.05384 0.05448 0.05510 0.05513 Eigenvalues --- 0.05696 0.07432 0.14793 0.15259 0.15506 Eigenvalues --- 0.15925 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16101 Eigenvalues --- 0.16232 0.16607 0.19682 0.21821 0.22001 Eigenvalues --- 0.22004 0.22327 0.22462 0.22555 0.23284 Eigenvalues --- 0.23690 0.23953 0.24450 0.24667 0.24777 Eigenvalues --- 0.24997 0.24999 0.24999 0.24999 0.25104 Eigenvalues --- 0.26157 0.27440 0.27975 0.28354 0.28466 Eigenvalues --- 0.28519 0.28936 0.33015 0.33702 0.33867 Eigenvalues --- 0.34071 0.34128 0.34134 0.34134 0.34134 Eigenvalues --- 0.34134 0.34135 0.34140 0.34324 0.35024 Eigenvalues --- 0.35245 0.35246 0.35246 0.35247 0.35279 Eigenvalues --- 0.35280 0.35329 0.35332 0.35366 0.37368 Eigenvalues --- 0.39611 0.39975 0.40941 0.41446 0.41916 Eigenvalues --- 0.41990 0.42552 0.42927 0.45001 0.45099 Eigenvalues --- 0.45337 0.45493 0.45650 0.45766 0.46302 Eigenvalues --- 0.46368 0.46412 0.46652 0.46658 0.46818 Eigenvalues --- 0.52161 0.53864 0.54088 0.55355 0.58229 Eigenvalues --- 0.65483 0.75125 0.763051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.26338. Iteration 1 RMS(Cart)= 0.19523797 RMS(Int)= 0.01687761 Iteration 2 RMS(Cart)= 0.06418451 RMS(Int)= 0.00172370 Iteration 3 RMS(Cart)= 0.00275801 RMS(Int)= 0.00125326 Iteration 4 RMS(Cart)= 0.00000823 RMS(Int)= 0.00125326 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00125326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64538 -0.00130 -0.00049 -0.00408 -0.00410 2.64127 R2 2.63908 0.00122 -0.00044 0.00173 0.00246 2.64155 R3 2.92426 0.00070 -0.00044 -0.00059 -0.00103 2.92323 R4 2.65536 -0.00083 -0.00007 -0.00221 -0.00293 2.65243 R5 2.05387 0.00005 0.00015 0.00046 0.00061 2.05448 R6 2.66282 -0.00110 -0.00003 -0.00218 -0.00150 2.66132 R7 2.05052 -0.00062 0.00035 -0.00066 -0.00030 2.05021 R8 2.69069 -0.00031 0.00190 0.00112 -0.00213 2.68855 R9 2.74813 -0.00154 -0.00275 -0.01578 -0.02161 2.72652 R10 2.67617 0.00018 0.00099 0.00186 0.00235 2.67852 R11 2.76396 -0.00044 -0.00254 -0.00834 -0.01088 2.75309 R12 2.53326 0.00069 -0.00293 -0.00321 -0.00714 2.52612 R13 1.87539 0.00045 0.00020 0.00303 0.00665 1.88204 R14 3.33451 -0.00102 -0.00326 -0.01112 -0.01011 3.32439 R15 2.08066 -0.00106 0.00040 -0.00199 -0.00159 2.07907 R16 2.42354 0.00045 0.00064 0.00077 0.00141 2.42495 R17 2.63562 0.00401 0.00019 0.00696 0.00715 2.64277 R18 2.68614 -0.00147 0.00015 -0.00355 -0.00340 2.68274 R19 2.64867 0.00251 -0.00179 0.00283 0.00104 2.64972 R20 2.64698 -0.00191 0.00034 -0.00433 -0.00398 2.64300 R21 2.54503 0.00124 -0.00427 -0.00588 -0.01015 2.53488 R22 2.62903 -0.00013 0.00038 0.00026 0.00063 2.62967 R23 2.05506 -0.00070 0.00035 -0.00096 -0.00062 2.05444 R24 2.62950 0.00025 -0.00003 0.00071 0.00067 2.63017 R25 2.05117 0.00002 0.00015 0.00023 0.00038 2.05155 R26 2.64943 -0.00012 0.00000 0.00034 0.00034 2.64977 R27 2.05228 0.00013 -0.00003 0.00035 0.00032 2.05261 R28 2.05422 -0.00014 0.00005 -0.00035 -0.00030 2.05392 R29 1.86607 -0.00117 0.00028 -0.00172 -0.00143 1.86463 R30 2.07044 0.00005 -0.00002 0.00055 0.00053 2.07097 R31 2.44859 -0.00196 0.00075 -0.00244 -0.00130 2.44729 R32 2.66210 -0.00037 0.00120 0.00044 0.00164 2.66374 R33 2.65478 0.00068 -0.00125 -0.00052 -0.00177 2.65301 R34 2.67347 0.00034 -0.00066 -0.00058 -0.00123 2.67224 R35 2.62556 0.00026 0.00022 0.00080 0.00103 2.62659 R36 2.05234 -0.00004 0.00013 0.00049 0.00063 2.05296 R37 2.64802 -0.00231 0.00043 -0.00503 -0.00461 2.64341 R38 2.56031 0.00045 -0.00319 -0.00624 -0.00943 2.55088 R39 2.64801 -0.00028 0.00035 0.00038 0.00073 2.64874 R40 2.05175 0.00008 -0.00004 0.00018 0.00014 2.05189 R41 2.62463 0.00096 -0.00025 0.00197 0.00171 2.62634 R42 2.05103 0.00000 0.00016 0.00017 0.00033 2.05135 R43 2.05320 -0.00011 0.00001 -0.00033 -0.00033 2.05287 R44 2.93842 0.00293 -0.00152 0.00950 0.00798 2.94640 R45 2.92687 0.00100 -0.00429 -0.00145 -0.00574 2.92112 R46 2.92676 0.00093 -0.00427 -0.00168 -0.00596 2.92080 R47 2.06200 -0.00065 -0.00001 -0.00099 -0.00100 2.06100 R48 2.06904 -0.00021 0.00018 -0.00059 -0.00041 2.06863 R49 2.06919 -0.00015 0.00020 -0.00036 -0.00017 2.06902 R50 2.07285 -0.00034 0.00046 -0.00056 -0.00010 2.07275 R51 2.06953 0.00036 0.00005 0.00118 0.00123 2.07076 R52 2.07003 -0.00015 0.00009 -0.00027 -0.00018 2.06985 R53 2.07310 -0.00025 0.00049 -0.00025 0.00024 2.07334 R54 2.07021 -0.00009 0.00016 0.00003 0.00019 2.07041 R55 2.06944 0.00036 0.00004 0.00117 0.00121 2.07065 R56 1.83844 0.00016 0.00036 0.00117 0.00154 1.83997 A1 2.01791 -0.00030 -0.00027 -0.00052 -0.00078 2.01713 A2 2.08223 -0.00118 0.00207 -0.00034 0.00170 2.08394 A3 2.18303 0.00148 -0.00180 0.00080 -0.00102 2.18201 A4 2.15021 0.00003 0.00030 -0.00177 -0.00335 2.14686 A5 2.09264 -0.00031 0.00122 0.00076 0.00292 2.09556 A6 2.04032 0.00028 -0.00152 0.00099 0.00041 2.04073 A7 2.17096 -0.00006 0.00099 0.00147 0.00256 2.17352 A8 2.09469 0.00018 0.00034 0.00048 0.00078 2.09547 A9 2.01753 -0.00012 -0.00133 -0.00195 -0.00333 2.01420 A10 2.08567 0.00089 0.00006 0.00543 0.00762 2.09330 A11 2.06637 -0.00104 -0.00012 -0.00029 0.00715 2.07352 A12 2.13104 0.00016 0.00003 -0.00493 -0.01468 2.11637 A13 2.06703 0.00040 -0.00042 0.00080 -0.00121 2.06582 A14 2.04633 -0.00162 -0.00010 -0.00691 -0.00623 2.04010 A15 2.16982 0.00122 0.00052 0.00614 0.00744 2.17726 A16 2.07449 -0.00096 -0.00068 -0.00550 -0.00498 2.06951 A17 2.10374 0.00076 0.00157 0.00332 -0.00284 2.10090 A18 2.10494 0.00020 -0.00088 0.00210 0.00769 2.11263 A19 1.86180 0.00113 0.00096 0.01360 0.01057 1.87236 A20 1.99320 -0.00152 0.00110 -0.00738 -0.00628 1.98693 A21 2.17143 0.00053 0.00082 0.00322 0.00405 2.17548 A22 2.11855 0.00099 -0.00193 0.00416 0.00223 2.12078 A23 2.16045 0.00574 -0.00655 0.00946 0.00291 2.16335 A24 1.96387 -0.00178 -0.00087 -0.00785 -0.00872 1.95515 A25 2.23437 0.00344 -0.00131 0.01039 0.00908 2.24345 A26 2.08495 -0.00165 0.00219 -0.00254 -0.00036 2.08459 A27 2.09371 0.00182 -0.00152 0.00459 0.00308 2.09679 A28 2.08205 -0.00072 -0.00119 -0.00419 -0.00538 2.07667 A29 2.10742 -0.00110 0.00270 -0.00040 0.00231 2.10972 A30 2.09920 0.00032 -0.00084 0.00035 -0.00049 2.09871 A31 2.09072 0.00068 -0.00074 0.00273 0.00199 2.09272 A32 2.09326 -0.00100 0.00157 -0.00307 -0.00150 2.09176 A33 2.08562 -0.00015 -0.00020 -0.00221 -0.00241 2.08321 A34 2.07357 0.00030 -0.00004 0.00210 0.00206 2.07563 A35 2.12400 -0.00015 0.00025 0.00010 0.00035 2.12435 A36 2.09188 -0.00020 -0.00049 -0.00124 -0.00174 2.09014 A37 2.09491 0.00011 0.00057 0.00100 0.00157 2.09648 A38 2.09640 0.00009 -0.00008 0.00024 0.00017 2.09656 A39 2.11102 -0.00014 0.00086 0.00106 0.00191 2.11293 A40 2.08418 -0.00010 -0.00037 -0.00164 -0.00201 2.08217 A41 2.08798 0.00024 -0.00049 0.00059 0.00010 2.08808 A42 1.82723 -0.00017 -0.00413 -0.00892 -0.01305 1.81418 A43 2.01003 0.00057 0.00222 0.00875 0.01377 2.02381 A44 2.16415 -0.00176 -0.00137 -0.01791 -0.02603 2.13812 A45 2.10899 0.00118 -0.00082 0.00897 0.01099 2.11999 A46 2.13775 0.00239 0.00035 0.00865 0.00900 2.14675 A47 2.19774 -0.00039 0.00166 0.00005 0.00165 2.19939 A48 2.01408 0.00069 -0.00382 -0.00319 -0.00706 2.00701 A49 2.07125 -0.00030 0.00214 0.00294 0.00506 2.07631 A50 2.11084 -0.00043 -0.00119 -0.00377 -0.00498 2.10586 A51 2.09284 0.00001 0.00022 -0.00054 -0.00039 2.09245 A52 2.07917 0.00041 0.00090 0.00399 0.00483 2.08400 A53 2.09729 0.00096 -0.00107 0.00208 0.00101 2.09830 A54 2.12168 -0.00055 -0.00109 -0.00355 -0.00465 2.11704 A55 2.06400 -0.00041 0.00213 0.00160 0.00372 2.06772 A56 2.09121 -0.00006 -0.00018 -0.00032 -0.00049 2.09072 A57 2.09158 0.00005 0.00022 0.00031 0.00051 2.09209 A58 2.10033 0.00001 -0.00006 -0.00007 -0.00015 2.10019 A59 2.09587 -0.00053 -0.00039 -0.00394 -0.00434 2.09153 A60 2.06089 0.00063 -0.00040 0.00323 0.00284 2.06372 A61 2.12639 -0.00010 0.00078 0.00074 0.00152 2.12791 A62 2.09982 0.00037 0.00067 0.00313 0.00379 2.10361 A63 2.09535 -0.00012 -0.00035 -0.00111 -0.00147 2.09388 A64 2.08802 -0.00024 -0.00032 -0.00201 -0.00234 2.08568 A65 1.99794 0.00049 0.00198 0.00350 0.00548 2.00342 A66 1.89342 0.00008 0.00105 0.00348 0.00454 1.89795 A67 1.88999 -0.00021 0.00077 0.00078 0.00156 1.89155 A68 1.89024 -0.00036 -0.00074 -0.00228 -0.00307 1.88717 A69 1.89141 -0.00009 -0.00057 -0.00075 -0.00136 1.89005 A70 1.89900 0.00008 -0.00272 -0.00522 -0.00796 1.89103 A71 1.99467 0.00091 0.00033 0.00522 0.00554 2.00021 A72 1.93264 0.00034 -0.00053 0.00162 0.00109 1.93372 A73 1.93482 0.00053 -0.00029 0.00397 0.00367 1.93849 A74 1.86026 -0.00073 0.00027 -0.00495 -0.00468 1.85558 A75 1.86281 -0.00069 0.00058 -0.00272 -0.00217 1.86065 A76 1.87263 -0.00052 -0.00033 -0.00413 -0.00447 1.86816 A77 1.92606 -0.00034 -0.00249 -0.00548 -0.00797 1.91809 A78 1.93322 0.00058 -0.00157 0.00125 -0.00033 1.93289 A79 1.95054 0.00097 0.00002 0.00715 0.00717 1.95771 A80 1.88839 -0.00023 0.00170 -0.00030 0.00137 1.88976 A81 1.87577 -0.00024 0.00112 0.00049 0.00162 1.87739 A82 1.88767 -0.00080 0.00144 -0.00330 -0.00186 1.88581 A83 1.92679 -0.00022 -0.00247 -0.00445 -0.00693 1.91986 A84 1.94925 0.00073 -0.00011 0.00521 0.00511 1.95436 A85 1.93275 0.00055 -0.00160 0.00094 -0.00067 1.93208 A86 1.87713 -0.00016 0.00131 0.00145 0.00277 1.87990 A87 1.88843 -0.00025 0.00167 -0.00011 0.00154 1.88997 A88 1.88737 -0.00071 0.00143 -0.00315 -0.00172 1.88565 A89 1.88007 -0.00140 -0.00197 -0.01298 -0.01495 1.86512 D1 0.00376 -0.00012 0.00096 -0.00652 -0.00560 -0.00183 D2 3.14063 -0.00028 0.00107 -0.01169 -0.01045 3.13018 D3 -3.13250 0.00004 0.00086 0.00327 0.00406 -3.12843 D4 0.00438 -0.00012 0.00098 -0.00190 -0.00080 0.00358 D5 0.00701 0.00017 0.00037 0.00792 0.00815 0.01516 D6 -3.13648 0.00013 0.00039 0.00703 0.00741 -3.12906 D7 -3.14027 0.00000 0.00049 -0.00252 -0.00211 3.14080 D8 -0.00057 -0.00004 0.00051 -0.00341 -0.00285 -0.00342 D9 -3.11073 0.00005 0.00381 0.01115 0.01498 -3.09575 D10 -0.99779 -0.00002 0.00493 0.01310 0.01806 -0.97974 D11 1.06052 0.00000 0.00269 0.00923 0.01194 1.07247 D12 0.03674 0.00023 0.00370 0.02195 0.02562 0.06236 D13 2.14968 0.00015 0.00482 0.02389 0.02869 2.17837 D14 -2.07519 0.00017 0.00258 0.02003 0.02258 -2.05261 D15 -0.01284 -0.00013 -0.00129 -0.00235 -0.00338 -0.01622 D16 -3.13946 -0.00050 0.00234 -0.01808 -0.01532 3.12841 D17 3.13334 0.00003 -0.00142 0.00268 0.00133 3.13467 D18 0.00672 -0.00034 0.00222 -0.01305 -0.01061 -0.00388 D19 -0.00823 0.00001 -0.00131 -0.00032 -0.00158 -0.00982 D20 3.13700 -0.00021 0.00014 -0.00922 -0.00885 3.12814 D21 3.13518 0.00005 -0.00133 0.00052 -0.00088 3.13430 D22 -0.00278 -0.00017 0.00012 -0.00838 -0.00815 -0.01093 D23 0.01122 0.00031 0.00029 0.01019 0.01012 0.02134 D24 -3.12290 0.00066 -0.00093 0.02270 0.02105 -3.10185 D25 3.13726 0.00068 -0.00348 0.02657 0.02256 -3.12336 D26 0.00314 0.00104 -0.00470 0.03908 0.03349 0.03663 D27 0.05232 0.00065 -0.00850 0.14837 0.13942 0.19174 D28 -3.08521 0.00165 -0.01187 0.20206 0.18871 -2.89649 D29 -3.07388 0.00026 -0.00477 0.13212 0.12711 -2.94677 D30 0.07177 0.00126 -0.00814 0.18581 0.17641 0.24818 D31 -0.00127 -0.00025 0.00093 -0.00885 -0.00767 -0.00894 D32 3.13285 -0.00060 0.00216 -0.02136 -0.01873 3.11412 D33 3.13641 -0.00002 -0.00063 0.00070 0.00018 3.13659 D34 -0.01266 -0.00037 0.00060 -0.01181 -0.01087 -0.02353 D35 -0.00461 0.00015 -0.00097 0.01381 0.01276 0.00815 D36 3.13607 0.00019 -0.00077 0.01537 0.01452 -3.13260 D37 3.14085 -0.00008 0.00057 0.00435 0.00500 -3.13733 D38 -0.00165 -0.00004 0.00077 0.00591 0.00676 0.00511 D39 -0.01376 0.00179 -0.01185 0.11256 0.09959 0.08583 D40 3.13544 0.00215 -0.01309 0.12532 0.11085 -3.03690 D41 3.13853 0.00019 -0.00083 0.00393 0.00310 -3.14155 D42 -0.00403 0.00022 -0.00061 0.00559 0.00499 0.00095 D43 -3.12826 0.00003 0.00099 0.00160 0.00259 -3.12567 D44 0.01428 0.00004 0.00044 0.00107 0.00151 0.01579 D45 -3.14036 -0.00001 -0.00019 -0.00076 -0.00094 -3.14130 D46 0.00242 -0.00003 -0.00010 -0.00171 -0.00181 0.00060 D47 0.00038 -0.00002 0.00030 -0.00027 0.00003 0.00041 D48 -3.14003 -0.00004 0.00038 -0.00123 -0.00084 -3.14087 D49 3.14038 0.00000 0.00031 0.00063 0.00094 3.14132 D50 -0.00070 0.00001 -0.00015 0.00044 0.00030 -0.00040 D51 -0.00021 0.00001 -0.00026 0.00007 -0.00020 -0.00041 D52 -3.14129 0.00002 -0.00073 -0.00012 -0.00084 3.14105 D53 -0.00023 0.00001 -0.00008 0.00021 0.00013 -0.00010 D54 -3.14150 0.00000 -0.00003 -0.00013 -0.00016 3.14153 D55 3.14016 0.00003 -0.00017 0.00118 0.00102 3.14118 D56 -0.00110 0.00002 -0.00012 0.00084 0.00072 -0.00038 D57 0.00309 -0.00004 0.00037 -0.00277 -0.00241 0.00069 D58 -3.13731 -0.00006 0.00046 -0.00374 -0.00329 -3.14060 D59 -0.00010 0.00000 0.00001 0.00019 0.00020 0.00010 D60 -3.14141 0.00001 -0.00014 0.00008 -0.00007 -3.14148 D61 3.14097 -0.00001 0.00047 0.00037 0.00085 -3.14137 D62 -0.00033 -0.00001 0.00032 0.00026 0.00058 0.00025 D63 -0.00009 0.00001 -0.00018 0.00004 -0.00013 -0.00022 D64 -3.14123 -0.00001 0.00011 -0.00036 -0.00025 -3.14148 D65 3.14117 0.00001 -0.00023 0.00040 0.00017 3.14134 D66 0.00003 0.00000 0.00005 -0.00001 0.00005 0.00008 D67 0.00026 -0.00001 0.00022 -0.00025 -0.00003 0.00022 D68 3.14140 0.00001 -0.00007 0.00016 0.00009 3.14148 D69 3.14156 -0.00001 0.00037 -0.00013 0.00024 -3.14139 D70 -0.00048 0.00000 0.00008 0.00027 0.00036 -0.00013 D71 -3.06888 0.00006 0.01148 0.00012 0.01213 -3.05675 D72 0.07700 0.00112 0.00790 0.05672 0.06410 0.14109 D73 0.24736 0.00282 0.03665 0.15123 0.18785 0.43521 D74 -2.91124 0.00255 0.03397 0.13749 0.17150 -2.73974 D75 3.11416 -0.00002 -0.00355 -0.00489 -0.00850 3.10567 D76 0.00036 0.00019 0.00036 0.00860 0.00889 0.00925 D77 -0.00991 0.00024 -0.00077 0.00931 0.00855 -0.00136 D78 -3.12371 0.00045 0.00314 0.02281 0.02594 -3.09777 D79 -3.11083 -0.00001 0.00397 0.00336 0.00728 -3.10355 D80 0.05318 -0.00022 0.00617 -0.00388 0.00225 0.05543 D81 0.01506 -0.00026 0.00150 -0.00934 -0.00786 0.00720 D82 -3.10411 -0.00046 0.00370 -0.01659 -0.01289 -3.11700 D83 -0.00114 -0.00005 -0.00046 -0.00310 -0.00356 -0.00470 D84 -3.13053 0.00005 0.00141 0.00357 0.00499 -3.12554 D85 3.11288 -0.00027 -0.00434 -0.01656 -0.02095 3.09193 D86 -0.01651 -0.00016 -0.00248 -0.00989 -0.01239 -0.02891 D87 -0.00924 0.00011 -0.00100 0.00330 0.00229 -0.00695 D88 3.14099 0.00001 -0.00013 -0.00010 -0.00023 3.14077 D89 3.11067 0.00030 -0.00315 0.01024 0.00707 3.11774 D90 -0.02228 0.00020 -0.00228 0.00684 0.00455 -0.01773 D91 0.09164 -0.00043 0.01198 -0.02201 -0.01004 0.08160 D92 -3.02795 -0.00064 0.01417 -0.02913 -0.01495 -3.04290 D93 0.00725 -0.00010 0.00097 -0.00321 -0.00224 0.00502 D94 -3.13638 0.00006 0.00094 0.00404 0.00498 -3.13139 D95 3.13658 -0.00020 -0.00090 -0.00991 -0.01082 3.12575 D96 -0.00705 -0.00004 -0.00094 -0.00266 -0.00360 -0.01065 D97 -0.00203 0.00007 -0.00023 0.00307 0.00285 0.00082 D98 3.14159 -0.00010 -0.00020 -0.00415 -0.00434 3.13725 D99 3.13059 0.00018 -0.00114 0.00662 0.00547 3.13606 D100 -0.00898 0.00001 -0.00111 -0.00060 -0.00172 -0.01070 D101 0.03743 0.00032 0.00471 0.03608 0.04079 0.07822 D102 2.13833 0.00026 0.00490 0.03451 0.03940 2.17773 D103 -2.06844 0.00017 0.00394 0.03295 0.03689 -2.03155 D104 -2.07726 0.00015 0.00261 0.03097 0.03358 -2.04368 D105 0.02364 0.00009 0.00280 0.02939 0.03219 0.05583 D106 2.10006 0.00000 0.00184 0.02784 0.02968 2.12974 D107 2.14857 0.00030 0.00658 0.03884 0.04544 2.19401 D108 -2.03371 0.00024 0.00677 0.03727 0.04405 -1.98966 D109 0.04271 0.00015 0.00582 0.03572 0.04153 0.08424 D110 -3.08918 -0.00050 -0.04810 -0.07909 -0.12721 3.06679 D111 -0.99837 -0.00064 -0.04863 -0.08222 -0.13085 -1.12922 D112 1.10778 -0.00061 -0.04786 -0.08071 -0.12856 0.97922 D113 -0.91107 -0.00007 -0.04548 -0.07403 -0.11953 -1.03060 D114 1.17974 -0.00021 -0.04601 -0.07715 -0.12317 1.05657 D115 -2.99730 -0.00017 -0.04523 -0.07564 -0.12088 -3.11818 D116 1.14143 -0.00034 -0.04810 -0.07907 -0.12717 1.01426 D117 -3.05094 -0.00047 -0.04863 -0.08220 -0.13081 3.10143 D118 -0.94480 -0.00044 -0.04786 -0.08068 -0.12852 -1.07332 D119 3.09148 0.00042 0.04863 0.07488 0.12352 -3.06819 D120 -1.10412 0.00055 0.04855 0.07714 0.12569 -0.97843 D121 1.00045 0.00052 0.04921 0.07730 0.12650 1.12695 D122 0.91481 0.00001 0.04607 0.07055 0.11664 1.03145 D123 3.00239 0.00013 0.04600 0.07281 0.11881 3.12121 D124 -1.17622 0.00010 0.04665 0.07297 0.11962 -1.05660 D125 -1.13695 0.00044 0.04881 0.07658 0.12539 -1.01156 D126 0.95063 0.00057 0.04873 0.07884 0.12756 1.07820 D127 3.05520 0.00053 0.04938 0.07900 0.12837 -3.09961 Item Value Threshold Converged? Maximum Force 0.005742 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 1.221817 0.001800 NO RMS Displacement 0.245619 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032364 3.260026 0.034007 2 6 0 -1.165575 2.543273 -0.035082 3 6 0 1.197567 2.487948 0.047212 4 6 0 -1.215847 1.141664 -0.090546 5 6 0 1.224193 1.081549 -0.021136 6 6 0 -0.009386 0.387648 -0.097554 7 1 0 -2.116342 3.070529 -0.038879 8 1 0 2.167761 2.969281 0.111302 9 8 0 -0.045780 -0.944991 -0.195946 10 1 0 -0.997007 -1.205514 -0.334423 11 6 0 2.535171 0.446151 -0.012259 12 1 0 3.372947 1.155960 0.056502 13 7 0 2.732596 -0.820094 -0.077999 14 6 0 3.998318 -1.414766 -0.068300 15 6 0 3.923033 -2.828546 -0.172928 16 6 0 5.253242 -0.796707 0.027885 17 6 0 5.092600 -3.595484 -0.179220 18 6 0 6.414549 -1.563360 0.021266 19 6 0 6.326539 -2.958962 -0.082201 20 1 0 5.319728 0.285472 0.107829 21 1 0 5.012114 -4.675113 -0.260016 22 1 0 7.385597 -1.082429 0.095993 23 1 0 7.234817 -3.555893 -0.087291 24 8 0 2.717851 -3.410232 -0.265294 25 1 0 2.085675 -2.653108 -0.238168 26 6 0 -2.503941 0.493806 -0.143437 27 1 0 -3.363410 1.149204 -0.324494 28 7 0 -2.654162 -0.774774 0.069384 29 6 0 -3.890092 -1.436653 -0.076705 30 6 0 -4.955783 -1.024696 -0.892525 31 6 0 -4.012271 -2.641931 0.652700 32 6 0 -6.113558 -1.788156 -0.985282 33 6 0 -5.176116 -3.411315 0.551521 34 6 0 -6.218554 -2.984509 -0.262548 35 1 0 -4.862227 -0.122813 -1.490923 36 1 0 -6.923955 -1.465119 -1.631730 37 1 0 -5.235290 -4.331139 1.124926 38 1 0 -7.118284 -3.588302 -0.340260 39 6 0 -0.010053 4.804506 0.109486 40 6 0 1.386780 5.497171 0.117972 41 1 0 2.231048 4.818250 -0.007588 42 1 0 1.460789 6.232588 -0.689485 43 1 0 1.554081 6.034187 1.057325 44 6 0 -0.804793 5.339489 -1.103631 45 1 0 -0.912219 6.428495 -1.028704 46 1 0 -0.284988 5.109116 -2.040382 47 1 0 -1.811300 4.911104 -1.159806 48 6 0 -0.759925 5.208959 1.399080 49 1 0 -0.871317 6.299610 1.442001 50 1 0 -1.762453 4.769462 1.445381 51 1 0 -0.205936 4.884719 2.287119 52 8 0 -3.028437 -3.068042 1.472851 53 1 0 -2.348726 -2.370983 1.484530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1517461 0.0984929 0.0616783 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2522.2665780098 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.16796369 A.U. after 15 cycles Convg = 0.4746D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.009177321 RMS 0.001659051 Step number 7 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test=-6.39D-01 RLast= 7.08D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.62523. Iteration 1 RMS(Cart)= 0.14204366 RMS(Int)= 0.00765337 Iteration 2 RMS(Cart)= 0.02055298 RMS(Int)= 0.00030767 Iteration 3 RMS(Cart)= 0.00033678 RMS(Int)= 0.00028634 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00028634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64127 0.00060 0.00257 0.00000 0.00246 2.64373 R2 2.64155 0.00035 -0.00154 0.00000 -0.00181 2.63974 R3 2.92323 0.00069 0.00065 0.00000 0.00065 2.92387 R4 2.65243 0.00059 0.00183 0.00000 0.00198 2.65441 R5 2.05448 -0.00022 -0.00038 0.00000 -0.00038 2.05410 R6 2.66132 0.00016 0.00094 0.00000 0.00078 2.66210 R7 2.05021 -0.00025 0.00019 0.00000 0.00019 2.05040 R8 2.68855 0.00106 0.00133 0.00000 0.00251 2.69107 R9 2.72652 0.00715 0.01351 0.00000 0.01423 2.74075 R10 2.67852 -0.00091 -0.00147 0.00000 -0.00136 2.67716 R11 2.75309 0.00297 0.00680 0.00000 0.00680 2.75989 R12 2.52612 0.00218 0.00447 0.00000 0.00469 2.53080 R13 1.88204 -0.00033 -0.00416 0.00000 -0.00497 1.87706 R14 3.32439 0.00378 0.00632 0.00000 0.00537 3.32976 R15 2.07907 -0.00043 0.00100 0.00000 0.00100 2.08006 R16 2.42495 -0.00028 -0.00088 0.00000 -0.00088 2.42407 R17 2.64277 0.00063 -0.00447 0.00000 -0.00447 2.63830 R18 2.68274 0.00167 0.00213 0.00000 0.00213 2.68487 R19 2.64972 0.00142 -0.00065 0.00000 -0.00065 2.64907 R20 2.64300 0.00032 0.00249 0.00000 0.00249 2.64549 R21 2.53488 0.00686 0.00635 0.00000 0.00635 2.54123 R22 2.62967 -0.00030 -0.00040 0.00000 -0.00040 2.62927 R23 2.05444 -0.00030 0.00039 0.00000 0.00039 2.05483 R24 2.63017 0.00002 -0.00042 0.00000 -0.00042 2.62975 R25 2.05155 -0.00017 -0.00024 0.00000 -0.00024 2.05131 R26 2.64977 -0.00028 -0.00021 0.00000 -0.00021 2.64956 R27 2.05261 -0.00006 -0.00020 0.00000 -0.00020 2.05240 R28 2.05392 0.00004 0.00019 0.00000 0.00019 2.05411 R29 1.86463 0.00082 0.00090 0.00000 0.00090 1.86553 R30 2.07097 0.00109 -0.00033 0.00000 -0.00033 2.07063 R31 2.44729 -0.00140 0.00081 0.00000 0.00071 2.44800 R32 2.66374 -0.00331 -0.00103 0.00000 -0.00103 2.66272 R33 2.65301 -0.00038 0.00110 0.00000 0.00110 2.65411 R34 2.67224 -0.00064 0.00077 0.00000 0.00077 2.67301 R35 2.62659 0.00123 -0.00064 0.00000 -0.00065 2.62595 R36 2.05296 0.00028 -0.00039 0.00000 -0.00039 2.05257 R37 2.64341 -0.00037 0.00288 0.00000 0.00289 2.64629 R38 2.55088 0.00567 0.00589 0.00000 0.00589 2.55678 R39 2.64874 -0.00079 -0.00045 0.00000 -0.00045 2.64829 R40 2.05189 0.00002 -0.00009 0.00000 -0.00009 2.05180 R41 2.62634 0.00175 -0.00107 0.00000 -0.00107 2.62528 R42 2.05135 -0.00015 -0.00020 0.00000 -0.00020 2.05115 R43 2.05287 0.00010 0.00020 0.00000 0.00020 2.05308 R44 2.94640 -0.00018 -0.00499 0.00000 -0.00499 2.94141 R45 2.92112 0.00258 0.00359 0.00000 0.00359 2.92471 R46 2.92080 0.00271 0.00372 0.00000 0.00372 2.92452 R47 2.06100 0.00015 0.00062 0.00000 0.00062 2.06163 R48 2.06863 0.00010 0.00026 0.00000 0.00026 2.06888 R49 2.06902 0.00006 0.00010 0.00000 0.00010 2.06913 R50 2.07275 -0.00025 0.00006 0.00000 0.00006 2.07281 R51 2.07076 0.00008 -0.00077 0.00000 -0.00077 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-0.02597 0.00000 -0.02597 0.05827 D110 3.06679 0.00058 0.07953 0.00000 0.07954 -3.13685 D111 -1.12922 0.00050 0.08181 0.00000 0.08181 -1.04741 D112 0.97922 0.00043 0.08038 0.00000 0.08038 1.05960 D113 -1.03060 0.00010 0.07473 0.00000 0.07473 -0.95587 D114 1.05657 0.00002 0.07701 0.00000 0.07701 1.13358 D115 -3.11818 -0.00005 0.07558 0.00000 0.07558 -3.04260 D116 1.01426 0.00004 0.07951 0.00000 0.07951 1.09377 D117 3.10143 -0.00004 0.08178 0.00000 0.08178 -3.09997 D118 -1.07332 -0.00011 0.08035 0.00000 0.08035 -0.99297 D119 -3.06819 -0.00071 -0.07723 0.00000 -0.07723 3.13777 D120 -0.97843 -0.00054 -0.07858 0.00000 -0.07858 -1.05701 D121 1.12695 -0.00070 -0.07909 0.00000 -0.07909 1.04786 D122 1.03145 -0.00023 -0.07293 0.00000 -0.07293 0.95852 D123 3.12121 -0.00006 -0.07429 0.00000 -0.07429 3.04692 D124 -1.05660 -0.00023 -0.07479 0.00000 -0.07479 -1.13139 D125 -1.01156 0.00018 -0.07840 0.00000 -0.07840 -1.08996 D126 1.07820 0.00036 -0.07976 0.00000 -0.07975 0.99844 D127 -3.09961 0.00019 -0.08026 0.00000 -0.08026 3.10332 Item Value Threshold Converged? Maximum Force 0.009177 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.728113 0.001800 NO RMS Displacement 0.154956 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012178 3.257369 0.037315 2 6 0 -1.177670 2.522127 0.007522 3 6 0 1.187984 2.503204 0.033847 4 6 0 -1.212569 1.118218 -0.022108 5 6 0 1.231647 1.095800 -0.008651 6 6 0 0.007316 0.383725 -0.040023 7 1 0 -2.134522 3.037819 0.012771 8 1 0 2.152042 3.000207 0.063208 9 8 0 -0.003853 -0.954169 -0.099053 10 1 0 -0.955779 -1.234091 -0.145142 11 6 0 2.551702 0.471004 -0.016060 12 1 0 3.387326 1.186866 0.013291 13 7 0 2.756232 -0.794817 -0.052748 14 6 0 4.024880 -1.377593 -0.061530 15 6 0 3.967113 -2.795838 -0.123421 16 6 0 5.272462 -0.739862 -0.017362 17 6 0 5.149557 -3.545089 -0.139420 18 6 0 6.444304 -1.489778 -0.033665 19 6 0 6.375901 -2.888872 -0.094491 20 1 0 5.323906 0.345251 0.030077 21 1 0 5.083170 -4.627521 -0.186999 22 1 0 7.409142 -0.992303 0.000825 23 1 0 7.293273 -3.471800 -0.107231 24 8 0 2.767423 -3.401822 -0.167043 25 1 0 2.116501 -2.659904 -0.146722 26 6 0 -2.504510 0.459613 -0.046906 27 1 0 -3.369829 1.124796 -0.143780 28 7 0 -2.656422 -0.822245 0.062127 29 6 0 -3.911318 -1.452286 -0.054928 30 6 0 -5.061685 -0.896934 -0.638750 31 6 0 -3.972726 -2.772770 0.448414 32 6 0 -6.238785 -1.629787 -0.730012 33 6 0 -5.159123 -3.509974 0.348457 34 6 0 -6.282964 -2.941035 -0.237434 35 1 0 -5.027742 0.106064 -1.054224 36 1 0 -7.115155 -1.188938 -1.195327 37 1 0 -5.169012 -4.520280 0.745095 38 1 0 -7.199503 -3.519492 -0.312920 39 6 0 -0.052399 4.802594 0.083011 40 6 0 1.334052 5.509751 0.061626 41 1 0 2.183972 4.832667 -0.035334 42 1 0 1.398763 6.211512 -0.776195 43 1 0 1.493818 6.085433 0.979201 44 6 0 -0.867844 5.298388 -1.135426 45 1 0 -0.926126 6.393717 -1.131457 46 1 0 -0.395809 4.983804 -2.072497 47 1 0 -1.893424 4.913774 -1.124786 48 6 0 -0.792345 5.220546 1.376392 49 1 0 -0.852748 6.313950 1.442815 50 1 0 -1.815454 4.829769 1.404029 51 1 0 -0.263289 4.852129 2.261910 52 8 0 -2.908591 -3.347567 1.054882 53 1 0 -2.212957 -2.670652 1.125064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1528778 0.0979239 0.0610704 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2519.8332298717 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.17023996 A.U. after 14 cycles Convg = 0.8593D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.005020897 RMS 0.000737256 Step number 8 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Eigenvalues --- 0.00213 0.00237 0.00237 0.00237 0.00322 Eigenvalues --- 0.00519 0.01163 0.01189 0.01259 0.01313 Eigenvalues --- 0.01365 0.01477 0.01528 0.01549 0.01832 Eigenvalues --- 0.01927 0.01927 0.01994 0.02036 0.02041 Eigenvalues --- 0.02060 0.02088 0.02089 0.02092 0.02102 Eigenvalues --- 0.02104 0.02110 0.02131 0.02133 0.02145 Eigenvalues --- 0.02145 0.02147 0.02152 0.02152 0.02157 Eigenvalues --- 0.02158 0.02159 0.02160 0.02353 0.03279 Eigenvalues --- 0.03338 0.04638 0.05048 0.05266 0.05358 Eigenvalues --- 0.05373 0.05439 0.05523 0.05527 0.05698 Eigenvalues --- 0.05980 0.07630 0.14758 0.15244 0.15343 Eigenvalues --- 0.15747 0.15944 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16231 0.16760 0.19849 0.21846 0.21992 Eigenvalues --- 0.22003 0.22301 0.22411 0.22534 0.23087 Eigenvalues --- 0.23511 0.23868 0.24317 0.24492 0.24772 Eigenvalues --- 0.24823 0.24998 0.24999 0.24999 0.25340 Eigenvalues --- 0.25446 0.27360 0.28118 0.28337 0.28483 Eigenvalues --- 0.28520 0.29437 0.32996 0.33702 0.33830 Eigenvalues --- 0.34059 0.34125 0.34128 0.34134 0.34134 Eigenvalues --- 0.34134 0.34134 0.34136 0.34344 0.35032 Eigenvalues --- 0.35245 0.35246 0.35246 0.35247 0.35278 Eigenvalues --- 0.35279 0.35328 0.35332 0.35355 0.37543 Eigenvalues --- 0.39556 0.39931 0.40894 0.41492 0.41895 Eigenvalues --- 0.41996 0.42332 0.42844 0.44928 0.45092 Eigenvalues --- 0.45243 0.45446 0.45638 0.45773 0.46149 Eigenvalues --- 0.46305 0.46417 0.46651 0.46655 0.46911 Eigenvalues --- 0.52047 0.53893 0.54004 0.55112 0.58222 Eigenvalues --- 0.65022 0.75065 0.760891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.01536. Iteration 1 RMS(Cart)= 0.06179639 RMS(Int)= 0.00185051 Iteration 2 RMS(Cart)= 0.00263156 RMS(Int)= 0.00010074 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00010070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64373 -0.00062 -0.00003 -0.00326 -0.00324 2.64049 R2 2.63974 0.00102 0.00001 0.00282 0.00293 2.64267 R3 2.92387 0.00071 -0.00001 0.00116 0.00116 2.92503 R4 2.65441 -0.00032 -0.00001 -0.00166 -0.00173 2.65269 R5 2.05410 -0.00006 0.00000 0.00000 0.00000 2.05410 R6 2.66210 -0.00055 -0.00001 -0.00240 -0.00236 2.65974 R7 2.05040 -0.00050 0.00000 -0.00124 -0.00125 2.04916 R8 2.69107 -0.00012 0.00001 -0.00059 -0.00100 2.69007 R9 2.74075 0.00103 -0.00011 -0.00040 -0.00077 2.73998 R10 2.67716 -0.00019 0.00002 0.00054 0.00051 2.67767 R11 2.75989 0.00087 -0.00006 -0.00008 -0.00014 2.75975 R12 2.53080 0.00151 -0.00004 -0.00094 -0.00106 2.52974 R13 1.87706 0.00063 0.00003 0.00250 0.00281 1.87988 R14 3.32976 -0.00030 -0.00007 -0.02369 -0.02343 3.30633 R15 2.08006 -0.00082 -0.00001 -0.00316 -0.00317 2.07689 R16 2.42407 0.00018 0.00001 0.00082 0.00082 2.42489 R17 2.63830 0.00273 0.00004 0.00727 0.00731 2.64561 R18 2.68487 -0.00031 -0.00002 -0.00233 -0.00235 2.68251 R19 2.64907 0.00209 0.00001 0.00533 0.00533 2.65440 R20 2.64549 -0.00108 -0.00002 -0.00421 -0.00423 2.64126 R21 2.54123 0.00331 -0.00006 0.00650 0.00644 2.54767 R22 2.62927 -0.00019 0.00000 -0.00002 -0.00001 2.62926 R23 2.05483 -0.00055 0.00000 -0.00175 -0.00176 2.05307 R24 2.62975 0.00017 0.00000 0.00075 0.00076 2.63051 R25 2.05131 -0.00005 0.00000 0.00001 0.00001 2.05133 R26 2.64956 -0.00018 0.00000 -0.00031 -0.00031 2.64925 R27 2.05240 0.00006 0.00000 0.00030 0.00030 2.05271 R28 2.05411 -0.00007 0.00000 -0.00034 -0.00034 2.05376 R29 1.86553 -0.00043 -0.00001 -0.00144 -0.00145 1.86408 R30 2.07063 0.00046 0.00000 0.00238 0.00238 2.07302 R31 2.44800 -0.00198 -0.00001 -0.00326 -0.00322 2.44478 R32 2.66272 -0.00197 0.00001 -0.00488 -0.00487 2.65784 R33 2.65411 0.00016 -0.00001 -0.00104 -0.00106 2.65305 R34 2.67301 -0.00033 -0.00001 0.00045 0.00044 2.67345 R35 2.62595 0.00060 0.00001 0.00187 0.00187 2.62782 R36 2.05257 0.00008 0.00000 0.00113 0.00113 2.05371 R37 2.64629 -0.00162 -0.00003 -0.00573 -0.00575 2.64054 R38 2.55678 0.00250 -0.00005 0.00413 0.00407 2.56085 R39 2.64829 -0.00032 0.00000 -0.00070 -0.00069 2.64760 R40 2.05180 0.00005 0.00000 0.00020 0.00020 2.05200 R41 2.62528 0.00131 0.00001 0.00388 0.00389 2.62917 R42 2.05115 -0.00006 0.00000 -0.00004 -0.00004 2.05111 R43 2.05308 -0.00003 0.00000 -0.00023 -0.00023 2.05285 R44 2.94141 0.00173 0.00005 0.00905 0.00909 2.95050 R45 2.92471 0.00142 -0.00003 0.00281 0.00277 2.92749 R46 2.92452 0.00144 -0.00003 0.00271 0.00267 2.92720 R47 2.06163 -0.00036 -0.00001 -0.00088 -0.00089 2.06074 R48 2.06888 -0.00009 0.00000 -0.00042 -0.00042 2.06847 R49 2.06913 -0.00006 0.00000 -0.00019 -0.00019 2.06894 R50 2.07281 -0.00031 0.00000 -0.00100 -0.00100 2.07181 R51 2.06999 0.00027 0.00001 0.00139 0.00140 2.07139 R52 2.06997 -0.00022 0.00000 -0.00081 -0.00081 2.06915 R53 2.07319 -0.00023 0.00000 -0.00059 -0.00059 2.07260 R54 2.07028 -0.00017 0.00000 -0.00051 -0.00051 2.06977 R55 2.06990 0.00025 0.00001 0.00133 0.00133 2.07123 R56 1.83901 0.00112 0.00001 0.00187 0.00188 1.84089 A1 2.01762 -0.00028 0.00000 -0.00076 -0.00077 2.01684 A2 2.08288 -0.00063 0.00001 0.00048 0.00048 2.08335 A3 2.18265 0.00091 -0.00001 0.00020 0.00017 2.18283 A4 2.14939 0.00005 -0.00001 -0.00001 -0.00017 2.14922 A5 2.09352 -0.00028 0.00001 -0.00114 -0.00105 2.09247 A6 2.04026 0.00023 0.00000 0.00116 0.00124 2.04149 A7 2.17189 -0.00014 0.00001 -0.00050 -0.00048 2.17141 A8 2.09500 -0.00004 0.00000 -0.00061 -0.00061 2.09439 A9 2.01629 0.00018 -0.00002 0.00112 0.00109 2.01738 A10 2.08804 0.00053 0.00004 0.00289 0.00310 2.09114 A11 2.06730 -0.00038 0.00001 -0.00405 -0.00342 2.06388 A12 2.12779 -0.00015 -0.00005 0.00120 0.00036 2.12815 A13 2.06695 0.00045 0.00000 0.00200 0.00187 2.06882 A14 2.04381 -0.00059 -0.00004 -0.00523 -0.00521 2.03860 A15 2.17243 0.00013 0.00004 0.00323 0.00334 2.17576 A16 2.07235 -0.00060 -0.00003 -0.00358 -0.00352 2.06883 A17 2.10443 0.00109 0.00001 0.00504 0.00442 2.10886 A18 2.10634 -0.00048 0.00002 -0.00138 -0.00085 2.10549 A19 1.86666 0.00079 0.00007 0.00121 0.00097 1.86763 A20 1.99085 -0.00084 -0.00004 -0.00795 -0.00798 1.98287 A21 2.17295 -0.00001 0.00002 0.00222 0.00224 2.17519 A22 2.11939 0.00085 0.00001 0.00573 0.00574 2.12513 A23 2.16154 0.00502 0.00002 0.02005 0.02006 2.18160 A24 1.96060 -0.00069 -0.00005 -0.00529 -0.00534 1.95526 A25 2.23777 0.00214 0.00005 0.01082 0.01087 2.24864 A26 2.08481 -0.00145 0.00000 -0.00553 -0.00553 2.07928 A27 2.09487 0.00112 0.00002 0.00542 0.00544 2.10031 A28 2.08003 0.00029 -0.00003 -0.00099 -0.00102 2.07901 A29 2.10828 -0.00141 0.00001 -0.00443 -0.00442 2.10386 A30 2.09901 0.00038 0.00000 0.00188 0.00188 2.10089 A31 2.09147 0.00052 0.00001 0.00413 0.00414 2.09561 A32 2.09270 -0.00090 -0.00001 -0.00601 -0.00602 2.08668 A33 2.08471 0.00011 -0.00001 -0.00083 -0.00084 2.08387 A34 2.07434 0.00015 0.00001 0.00231 0.00233 2.07667 A35 2.12413 -0.00027 0.00000 -0.00149 -0.00148 2.12265 A36 2.09123 0.00003 -0.00001 -0.00052 -0.00053 2.09069 A37 2.09550 -0.00005 0.00001 0.00034 0.00035 2.09585 A38 2.09646 0.00002 0.00000 0.00018 0.00018 2.09664 A39 2.11174 -0.00020 0.00001 -0.00043 -0.00042 2.11131 A40 2.08343 -0.00001 -0.00001 -0.00091 -0.00092 2.08251 A41 2.08802 0.00021 0.00000 0.00134 0.00134 2.08936 A42 1.82234 0.00133 -0.00008 0.00532 0.00524 1.82758 A43 2.01452 0.00108 0.00007 0.00736 0.00769 2.02221 A44 2.15600 -0.00145 -0.00013 -0.00547 -0.00614 2.14987 A45 2.11244 0.00039 0.00005 -0.00194 -0.00162 2.11082 A46 2.14112 0.00111 0.00005 -0.00529 -0.00524 2.13588 A47 2.19837 -0.00029 0.00001 -0.01015 -0.01015 2.18822 A48 2.01144 -0.00020 -0.00004 0.00579 0.00573 2.01718 A49 2.07315 0.00048 0.00003 0.00411 0.00410 2.07725 A50 2.10898 -0.00065 -0.00003 -0.00427 -0.00434 2.10464 A51 2.09271 -0.00031 0.00000 -0.00471 -0.00472 2.08798 A52 2.08099 0.00096 0.00003 0.00865 0.00866 2.08966 A53 2.09767 0.00046 0.00001 0.00108 0.00104 2.09870 A54 2.11994 -0.00172 -0.00003 -0.00525 -0.00530 2.11464 A55 2.06540 0.00127 0.00002 0.00443 0.00443 2.06983 A56 2.09102 -0.00011 0.00000 -0.00036 -0.00037 2.09065 A57 2.09178 0.00010 0.00000 0.00049 0.00049 2.09227 A58 2.10028 0.00001 0.00000 -0.00020 -0.00020 2.10008 A59 2.09425 -0.00049 -0.00002 -0.00368 -0.00373 2.09052 A60 2.06195 0.00064 0.00002 0.00497 0.00498 2.06693 A61 2.12696 -0.00014 0.00001 -0.00123 -0.00123 2.12573 A62 2.10124 0.00032 0.00002 0.00332 0.00332 2.10456 A63 2.09480 -0.00016 -0.00001 -0.00155 -0.00158 2.09322 A64 2.08714 -0.00016 -0.00001 -0.00178 -0.00181 2.08533 A65 1.99999 0.00025 0.00003 -0.00015 -0.00011 1.99989 A66 1.89512 0.00020 0.00003 0.00664 0.00667 1.90178 A67 1.89057 -0.00016 0.00001 0.00230 0.00231 1.89288 A68 1.88910 -0.00045 -0.00002 -0.00534 -0.00537 1.88373 A69 1.89091 -0.00012 -0.00001 -0.00282 -0.00284 1.88807 A70 1.89601 0.00030 -0.00005 -0.00069 -0.00077 1.89525 A71 1.99675 0.00039 0.00003 0.00321 0.00324 1.99999 A72 1.93304 0.00013 0.00001 0.00097 0.00098 1.93402 A73 1.93620 0.00035 0.00002 0.00477 0.00478 1.94098 A74 1.85851 -0.00037 -0.00003 -0.00480 -0.00482 1.85368 A75 1.86201 -0.00030 -0.00001 -0.00126 -0.00129 1.86071 A76 1.87096 -0.00028 -0.00003 -0.00374 -0.00377 1.86719 A77 1.92307 -0.00006 -0.00005 -0.00395 -0.00399 1.91909 A78 1.93310 0.00061 0.00000 0.00379 0.00377 1.93688 A79 1.95323 0.00079 0.00004 0.00871 0.00875 1.96197 A80 1.88891 -0.00037 0.00001 -0.00280 -0.00279 1.88612 A81 1.87637 -0.00029 0.00001 -0.00044 -0.00042 1.87595 A82 1.88698 -0.00074 -0.00001 -0.00581 -0.00584 1.88114 A83 1.92419 0.00007 -0.00004 -0.00213 -0.00217 1.92203 A84 1.95117 0.00054 0.00003 0.00588 0.00590 1.95707 A85 1.93250 0.00060 0.00000 0.00338 0.00337 1.93587 A86 1.87817 -0.00020 0.00002 0.00081 0.00082 1.87899 A87 1.88901 -0.00040 0.00001 -0.00252 -0.00250 1.88650 A88 1.88673 -0.00067 -0.00001 -0.00580 -0.00582 1.88091 A89 1.87447 -0.00027 -0.00009 -0.00712 -0.00721 1.86726 D1 0.00167 -0.00005 -0.00003 -0.00639 -0.00642 -0.00474 D2 3.13670 0.00016 -0.00006 -0.00441 -0.00446 3.13224 D3 -3.13096 -0.00003 0.00002 0.00296 0.00298 -3.12798 D4 0.00407 0.00018 0.00000 0.00494 0.00494 0.00900 D5 0.01008 -0.00012 0.00005 0.00319 0.00323 0.01331 D6 -3.13370 0.00009 0.00004 0.00870 0.00873 -3.12497 D7 -3.14105 -0.00015 -0.00001 -0.00677 -0.00677 3.13536 D8 -0.00165 0.00006 -0.00002 -0.00126 -0.00127 -0.00292 D9 -3.10512 0.00016 0.00009 0.02794 0.02803 -3.07709 D10 -0.99103 -0.00010 0.00010 0.02586 0.02596 -0.96507 D11 1.06500 0.00027 0.00007 0.02997 0.03005 1.09505 D12 0.04634 0.00020 0.00015 0.03825 0.03839 0.08473 D13 2.16043 -0.00007 0.00017 0.03616 0.03633 2.19676 D14 -2.06673 0.00031 0.00013 0.04028 0.04041 -2.02632 D15 -0.01413 0.00030 -0.00002 0.00642 0.00641 -0.00772 D16 3.13795 0.00051 -0.00009 0.00185 0.00178 3.13973 D17 3.13383 0.00009 0.00001 0.00451 0.00452 3.13835 D18 0.00273 0.00030 -0.00006 -0.00007 -0.00012 0.00262 D19 -0.00883 0.00003 -0.00001 -0.00009 -0.00010 -0.00893 D20 3.13365 0.00024 -0.00005 0.00117 0.00111 3.13476 D21 3.13486 -0.00017 0.00000 -0.00537 -0.00538 3.12948 D22 -0.00585 0.00004 -0.00005 -0.00412 -0.00417 -0.01001 D23 0.01505 -0.00038 0.00006 -0.00291 -0.00286 0.01219 D24 -3.11493 -0.00088 0.00012 -0.01003 -0.00993 -3.12486 D25 -3.13741 -0.00059 0.00013 0.00180 0.00193 -3.13549 D26 0.01580 -0.00110 0.00019 -0.00532 -0.00515 0.01065 D27 0.10463 -0.00084 0.00080 -0.08284 -0.08205 0.02258 D28 -3.01431 -0.00166 0.00109 -0.08004 -0.07898 -3.09329 D29 -3.02622 -0.00063 0.00073 -0.08753 -0.08680 -3.11302 D30 0.13803 -0.00145 0.00102 -0.08473 -0.08373 0.05429 D31 -0.00417 0.00022 -0.00004 -0.00009 -0.00012 -0.00430 D32 3.12578 0.00073 -0.00011 0.00708 0.00697 3.13276 D33 3.13646 0.00000 0.00000 -0.00145 -0.00145 3.13501 D34 -0.01677 0.00051 -0.00006 0.00572 0.00565 -0.01112 D35 0.00018 -0.00013 0.00007 0.00260 0.00268 0.00286 D36 3.14152 -0.00011 0.00008 0.00419 0.00427 -3.13740 D37 -3.14047 0.00009 0.00003 0.00394 0.00398 -3.13649 D38 0.00088 0.00011 0.00004 0.00553 0.00557 0.00644 D39 0.02367 -0.00104 0.00057 0.02486 0.02541 0.04909 D40 -3.10607 -0.00155 0.00064 0.01762 0.01821 -3.08787 D41 3.13970 0.00008 0.00002 0.00373 0.00375 -3.13974 D42 -0.00217 0.00010 0.00003 0.00543 0.00546 0.00329 D43 -3.12729 0.00001 0.00001 0.00096 0.00098 -3.12631 D44 0.01484 0.00003 0.00001 0.00153 0.00154 0.01639 D45 -3.14071 -0.00001 -0.00001 -0.00056 -0.00056 -3.14128 D46 0.00173 -0.00002 -0.00001 -0.00142 -0.00144 0.00030 D47 0.00039 -0.00002 0.00000 -0.00106 -0.00106 -0.00067 D48 -3.14035 -0.00004 0.00000 -0.00193 -0.00194 3.14090 D49 3.14073 0.00000 0.00001 0.00010 0.00010 3.14084 D50 -0.00059 0.00002 0.00000 0.00078 0.00078 0.00020 D51 -0.00029 0.00002 0.00000 0.00070 0.00070 0.00042 D52 3.14158 0.00003 0.00000 0.00138 0.00138 -3.14022 D53 -0.00018 0.00001 0.00000 0.00046 0.00046 0.00028 D54 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D55 3.14054 0.00002 0.00001 0.00134 0.00135 -3.14129 D56 -0.00083 0.00001 0.00000 0.00087 0.00088 0.00005 D57 0.00219 -0.00005 -0.00001 -0.00381 -0.00382 -0.00163 D58 -3.13854 -0.00006 -0.00002 -0.00469 -0.00470 3.13994 D59 -0.00003 0.00001 0.00000 0.00025 0.00025 0.00022 D60 -3.14143 0.00001 0.00000 0.00046 0.00046 -3.14098 D61 3.14129 -0.00001 0.00000 -0.00043 -0.00042 3.14087 D62 -0.00012 -0.00001 0.00000 -0.00022 -0.00022 -0.00033 D63 -0.00014 0.00001 0.00000 0.00051 0.00051 0.00037 D64 -3.14132 -0.00001 0.00000 -0.00066 -0.00066 3.14120 D65 3.14123 0.00002 0.00000 0.00099 0.00099 -3.14096 D66 0.00005 0.00000 0.00000 -0.00018 -0.00018 -0.00014 D67 0.00024 -0.00002 0.00000 -0.00087 -0.00087 -0.00063 D68 3.14143 0.00001 0.00000 0.00030 0.00031 -3.14145 D69 -3.14154 -0.00002 0.00000 -0.00108 -0.00108 3.14057 D70 -0.00035 0.00000 0.00000 0.00010 0.00010 -0.00025 D71 -3.06439 -0.00021 0.00007 -0.00153 -0.00144 -3.06584 D72 0.10108 -0.00108 0.00037 0.00131 0.00167 0.10275 D73 0.31777 0.00176 0.00108 0.15209 0.15315 0.47092 D74 -2.84698 0.00164 0.00099 0.13952 0.14053 -2.70644 D75 3.11099 0.00016 -0.00005 0.00385 0.00385 3.11484 D76 0.00371 0.00025 0.00005 0.01523 0.01528 0.01899 D77 -0.00671 0.00029 0.00005 0.01681 0.01686 0.01015 D78 -3.11399 0.00038 0.00015 0.02819 0.02829 -3.08570 D79 -3.10809 -0.00025 0.00004 -0.00823 -0.00816 -3.11625 D80 0.05403 -0.00052 0.00001 -0.02294 -0.02287 0.03116 D81 0.01212 -0.00037 -0.00005 -0.02004 -0.02013 -0.00801 D82 -3.10895 -0.00064 -0.00007 -0.03475 -0.03484 3.13940 D83 -0.00247 -0.00002 -0.00002 -0.00253 -0.00254 -0.00501 D84 -3.12866 0.00003 0.00003 0.00276 0.00280 -3.12585 D85 3.10504 -0.00013 -0.00012 -0.01409 -0.01424 3.09080 D86 -0.02115 -0.00009 -0.00007 -0.00880 -0.00890 -0.03005 D87 -0.00837 0.00019 0.00001 0.00912 0.00913 0.00075 D88 3.14091 0.00004 0.00000 0.00127 0.00124 -3.14103 D89 3.11333 0.00042 0.00004 0.02327 0.02335 3.13667 D90 -0.02057 0.00027 0.00003 0.01542 0.01546 -0.00511 D91 0.08788 -0.00081 -0.00006 -0.07108 -0.07114 0.01674 D92 -3.03355 -0.00106 -0.00009 -0.08549 -0.08557 -3.11913 D93 0.00641 -0.00017 -0.00001 -0.00883 -0.00885 -0.00244 D94 -3.13451 0.00001 0.00003 0.00289 0.00292 -3.13160 D95 3.13252 -0.00021 -0.00006 -0.01414 -0.01421 3.11831 D96 -0.00840 -0.00003 -0.00002 -0.00242 -0.00245 -0.01085 D97 -0.00097 0.00008 0.00002 0.00548 0.00550 0.00453 D98 3.13996 -0.00010 -0.00002 -0.00619 -0.00621 3.13375 D99 3.13264 0.00024 0.00003 0.01366 0.01369 -3.13686 D100 -0.00962 0.00005 -0.00001 0.00199 0.00198 -0.00764 D101 0.05272 0.00042 0.00023 0.07162 0.07186 0.12458 D102 2.15310 0.00030 0.00023 0.06835 0.06858 2.22168 D103 -2.05461 0.00026 0.00021 0.06738 0.06759 -1.98702 D104 -2.06468 0.00032 0.00019 0.06713 0.06733 -1.99735 D105 0.03570 0.00021 0.00019 0.06386 0.06405 0.09975 D106 2.11118 0.00017 0.00017 0.06288 0.06305 2.17424 D107 2.16560 0.00029 0.00026 0.07241 0.07267 2.23827 D108 -2.01721 0.00017 0.00025 0.06914 0.06939 -1.94781 D109 0.05827 0.00013 0.00024 0.06817 0.06840 0.12667 D110 -3.13685 -0.00013 -0.00073 -0.07060 -0.07133 3.07500 D111 -1.04741 -0.00024 -0.00075 -0.07422 -0.07498 -1.12238 D112 1.05960 -0.00024 -0.00074 -0.07307 -0.07380 0.98580 D113 -0.95587 0.00001 -0.00069 -0.06998 -0.07067 -1.02654 D114 1.13358 -0.00010 -0.00071 -0.07360 -0.07432 1.05926 D115 -3.04260 -0.00010 -0.00070 -0.07245 -0.07314 -3.11574 D116 1.09377 -0.00022 -0.00073 -0.07665 -0.07738 1.01638 D117 -3.09997 -0.00033 -0.00075 -0.08027 -0.08103 3.10218 D118 -0.99297 -0.00033 -0.00074 -0.07912 -0.07986 -1.07282 D119 3.13777 0.00003 0.00071 0.06305 0.06376 -3.08165 D120 -1.05701 0.00017 0.00072 0.06647 0.06720 -0.98982 D121 1.04786 0.00010 0.00073 0.06540 0.06613 1.11399 D122 0.95852 -0.00009 0.00067 0.06356 0.06423 1.02275 D123 3.04692 0.00005 0.00068 0.06698 0.06767 3.11459 D124 -1.13139 -0.00003 0.00069 0.06591 0.06660 -1.06479 D125 -1.08996 0.00035 0.00072 0.07185 0.07257 -1.01739 D126 0.99844 0.00049 0.00073 0.07527 0.07601 1.07445 D127 3.10332 0.00042 0.00074 0.07420 0.07494 -3.10493 Item Value Threshold Converged? Maximum Force 0.005021 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.298634 0.001800 NO RMS Displacement 0.061850 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023916 3.255763 0.036781 2 6 0 -1.203198 2.506439 0.022177 3 6 0 1.161938 2.514604 0.028745 4 6 0 -1.220447 1.103063 -0.004781 5 6 0 1.221125 1.108851 -0.007920 6 6 0 0.005846 0.380509 -0.027982 7 1 0 -2.165837 3.011088 0.036040 8 1 0 2.119316 3.023136 0.054699 9 8 0 0.013051 -0.957393 -0.073098 10 1 0 -0.935461 -1.251699 -0.130629 11 6 0 2.551150 0.505819 -0.019791 12 1 0 3.367923 1.240783 0.004762 13 7 0 2.779191 -0.756416 -0.056625 14 6 0 4.050463 -1.342733 -0.066145 15 6 0 3.983007 -2.759229 -0.129704 16 6 0 5.308389 -0.719335 -0.021091 17 6 0 5.154271 -3.521697 -0.147929 18 6 0 6.472277 -1.481487 -0.039097 19 6 0 6.388433 -2.879446 -0.102841 20 1 0 5.377708 0.363729 0.029042 21 1 0 5.077067 -4.603359 -0.196830 22 1 0 7.442605 -0.994531 -0.003494 23 1 0 7.298358 -3.473574 -0.116707 24 8 0 2.775487 -3.357268 -0.172122 25 1 0 2.126974 -2.614436 -0.146275 26 6 0 -2.505997 0.432573 -0.015507 27 1 0 -3.386737 1.086504 -0.023735 28 7 0 -2.633427 -0.854557 0.012250 29 6 0 -3.884163 -1.489901 -0.088531 30 6 0 -5.013369 -0.963574 -0.735763 31 6 0 -3.961353 -2.780910 0.484877 32 6 0 -6.194989 -1.693644 -0.802788 33 6 0 -5.149471 -3.512872 0.413543 34 6 0 -6.259190 -2.968413 -0.225049 35 1 0 -4.949691 0.004778 -1.224967 36 1 0 -7.056905 -1.281579 -1.318951 37 1 0 -5.175982 -4.500075 0.863894 38 1 0 -7.178184 -3.544652 -0.284111 39 6 0 -0.106742 4.800660 0.084802 40 6 0 1.272622 5.527900 0.005742 41 1 0 2.120309 4.872364 -0.196450 42 1 0 1.270966 6.279463 -0.790038 43 1 0 1.498185 6.052035 0.940121 44 6 0 -0.975197 5.295295 -1.098844 45 1 0 -1.101074 6.382902 -1.041708 46 1 0 -0.502153 5.057800 -2.058702 47 1 0 -1.974624 4.848014 -1.098866 48 6 0 -0.795671 5.213818 1.409225 49 1 0 -0.923881 6.302509 1.444246 50 1 0 -1.786015 4.758967 1.518572 51 1 0 -0.192649 4.914179 2.274037 52 8 0 -2.897139 -3.331939 1.117511 53 1 0 -2.176670 -2.677045 1.085572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1527485 0.0979022 0.0611444 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2519.7551295742 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.17129494 A.U. after 12 cycles Convg = 0.8441D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.002417555 RMS 0.000540479 Step number 9 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 8.76D-01 RLast= 4.85D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00156 0.00237 0.00237 0.00237 0.00436 Eigenvalues --- 0.00600 0.01163 0.01172 0.01270 0.01315 Eigenvalues --- 0.01345 0.01375 0.01529 0.01554 0.01849 Eigenvalues --- 0.01928 0.01951 0.01995 0.02036 0.02058 Eigenvalues --- 0.02088 0.02089 0.02090 0.02102 0.02102 Eigenvalues --- 0.02107 0.02115 0.02131 0.02144 0.02145 Eigenvalues --- 0.02146 0.02151 0.02152 0.02157 0.02157 Eigenvalues --- 0.02159 0.02160 0.02190 0.02353 0.03272 Eigenvalues --- 0.03343 0.04636 0.05000 0.05286 0.05314 Eigenvalues --- 0.05331 0.05412 0.05516 0.05527 0.05621 Eigenvalues --- 0.06256 0.08790 0.14751 0.15130 0.15282 Eigenvalues --- 0.15794 0.15942 0.15989 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16137 Eigenvalues --- 0.16378 0.16711 0.19684 0.21711 0.22001 Eigenvalues --- 0.22003 0.22185 0.22520 0.22544 0.23298 Eigenvalues --- 0.23598 0.24102 0.24434 0.24574 0.24773 Eigenvalues --- 0.24897 0.24996 0.24999 0.25148 0.25257 Eigenvalues --- 0.25922 0.27436 0.27910 0.28370 0.28506 Eigenvalues --- 0.28527 0.29088 0.32941 0.33742 0.33874 Eigenvalues --- 0.34028 0.34128 0.34130 0.34134 0.34134 Eigenvalues --- 0.34134 0.34135 0.34142 0.34306 0.35039 Eigenvalues --- 0.35244 0.35246 0.35246 0.35250 0.35279 Eigenvalues --- 0.35284 0.35330 0.35332 0.35367 0.37308 Eigenvalues --- 0.39650 0.40231 0.40908 0.41483 0.41917 Eigenvalues --- 0.42026 0.42454 0.42872 0.45009 0.45075 Eigenvalues --- 0.45263 0.45487 0.45644 0.45802 0.46123 Eigenvalues --- 0.46305 0.46429 0.46654 0.46657 0.47051 Eigenvalues --- 0.52002 0.53908 0.54042 0.55536 0.58201 Eigenvalues --- 0.65959 0.75405 0.770881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.06020. Iteration 1 RMS(Cart)= 0.10286384 RMS(Int)= 0.00533049 Iteration 2 RMS(Cart)= 0.00702924 RMS(Int)= 0.00011159 Iteration 3 RMS(Cart)= 0.00005298 RMS(Int)= 0.00010416 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64049 0.00052 -0.00020 -0.00035 -0.00051 2.63998 R2 2.64267 -0.00004 0.00018 0.00171 0.00198 2.64465 R3 2.92503 -0.00049 0.00007 -0.00016 -0.00009 2.92494 R4 2.65269 0.00081 -0.00010 0.00072 0.00056 2.65324 R5 2.05410 -0.00007 0.00000 -0.00020 -0.00020 2.05390 R6 2.65974 0.00023 -0.00014 -0.00095 -0.00103 2.65871 R7 2.04916 0.00016 -0.00008 -0.00043 -0.00050 2.04866 R8 2.69007 -0.00026 -0.00006 -0.00039 -0.00085 2.68922 R9 2.73998 0.00181 -0.00005 0.00749 0.00720 2.74718 R10 2.67767 -0.00015 0.00003 -0.00023 -0.00023 2.67744 R11 2.75975 0.00141 -0.00001 0.00601 0.00600 2.76575 R12 2.52974 0.00105 -0.00006 0.00413 0.00399 2.53374 R13 1.87988 0.00043 0.00017 0.00132 0.00177 1.88165 R14 3.30633 -0.00020 -0.00141 -0.01255 -0.01364 3.29270 R15 2.07689 0.00071 -0.00019 0.00019 0.00000 2.07689 R16 2.42489 -0.00209 0.00005 -0.00196 -0.00192 2.42298 R17 2.64561 -0.00242 0.00044 -0.00058 -0.00014 2.64547 R18 2.68251 0.00091 -0.00014 0.00086 0.00072 2.68323 R19 2.65440 -0.00073 0.00032 0.00106 0.00139 2.65579 R20 2.64126 0.00049 -0.00025 -0.00094 -0.00119 2.64007 R21 2.54767 0.00034 0.00039 0.00547 0.00586 2.55353 R22 2.62926 -0.00013 0.00000 -0.00021 -0.00021 2.62904 R23 2.05307 0.00039 -0.00011 -0.00002 -0.00013 2.05294 R24 2.63051 0.00000 0.00005 0.00033 0.00038 2.63088 R25 2.05133 -0.00012 0.00000 -0.00027 -0.00027 2.05106 R26 2.64925 0.00012 -0.00002 -0.00023 -0.00024 2.64900 R27 2.05271 -0.00009 0.00002 -0.00011 -0.00009 2.05262 R28 2.05376 0.00007 -0.00002 0.00001 -0.00001 2.05376 R29 1.86408 -0.00001 -0.00009 -0.00100 -0.00108 1.86299 R30 2.07302 -0.00017 0.00014 0.00056 0.00070 2.07372 R31 2.44478 0.00070 -0.00019 -0.00084 -0.00099 2.44378 R32 2.65784 -0.00013 -0.00029 -0.00295 -0.00324 2.65461 R33 2.65305 -0.00008 -0.00006 -0.00068 -0.00074 2.65231 R34 2.67345 -0.00008 0.00003 -0.00079 -0.00077 2.67268 R35 2.62782 0.00064 0.00011 0.00251 0.00262 2.63044 R36 2.05371 -0.00018 0.00007 -0.00016 -0.00009 2.05362 R37 2.64054 0.00009 -0.00035 -0.00263 -0.00297 2.63757 R38 2.56085 0.00177 0.00025 0.00782 0.00807 2.56891 R39 2.64760 -0.00110 -0.00004 -0.00266 -0.00270 2.64490 R40 2.05200 -0.00003 0.00001 0.00003 0.00005 2.05205 R41 2.62917 0.00058 0.00023 0.00320 0.00343 2.63260 R42 2.05111 -0.00011 0.00000 -0.00028 -0.00028 2.05082 R43 2.05285 0.00008 -0.00001 0.00012 0.00011 2.05295 R44 2.95050 -0.00139 0.00055 -0.00073 -0.00019 2.95031 R45 2.92749 0.00029 0.00017 0.00131 0.00148 2.92897 R46 2.92720 0.00021 0.00016 0.00104 0.00120 2.92839 R47 2.06074 0.00041 -0.00005 0.00029 0.00024 2.06098 R48 2.06847 0.00010 -0.00003 0.00019 0.00017 2.06864 R49 2.06894 0.00015 -0.00001 0.00044 0.00042 2.06936 R50 2.07181 0.00003 -0.00006 -0.00030 -0.00036 2.07145 R51 2.07139 -0.00010 0.00008 0.00043 0.00052 2.07191 R52 2.06915 -0.00008 -0.00005 -0.00063 -0.00068 2.06848 R53 2.07260 0.00004 -0.00004 -0.00005 -0.00009 2.07251 R54 2.06977 0.00009 -0.00003 -0.00001 -0.00004 2.06973 R55 2.07123 -0.00015 0.00008 0.00025 0.00033 2.07156 R56 1.84089 0.00007 0.00011 0.00140 0.00151 1.84240 A1 2.01684 0.00018 -0.00005 0.00018 0.00012 2.01696 A2 2.08335 0.00070 0.00003 0.00227 0.00227 2.08562 A3 2.18283 -0.00089 0.00001 -0.00267 -0.00270 2.18013 A4 2.14922 -0.00016 -0.00001 -0.00028 -0.00044 2.14878 A5 2.09247 0.00003 -0.00006 -0.00063 -0.00063 2.09184 A6 2.04149 0.00013 0.00007 0.00093 0.00107 2.04257 A7 2.17141 -0.00014 -0.00003 -0.00084 -0.00086 2.17055 A8 2.09439 -0.00032 -0.00004 -0.00196 -0.00201 2.09238 A9 2.01738 0.00046 0.00007 0.00279 0.00284 2.02022 A10 2.09114 -0.00036 0.00019 0.00029 0.00064 2.09178 A11 2.06388 0.00065 -0.00021 0.00066 0.00104 2.06492 A12 2.12815 -0.00029 0.00002 -0.00098 -0.00173 2.12642 A13 2.06882 -0.00003 0.00011 0.00100 0.00100 2.06982 A14 2.03860 0.00077 -0.00031 0.00080 0.00054 2.03914 A15 2.17576 -0.00075 0.00020 -0.00182 -0.00156 2.17420 A16 2.06883 0.00051 -0.00021 -0.00036 -0.00050 2.06833 A17 2.10886 -0.00067 0.00027 0.00126 0.00090 2.10976 A18 2.10549 0.00016 -0.00005 -0.00085 -0.00042 2.10507 A19 1.86763 -0.00078 0.00006 -0.00225 -0.00250 1.86513 A20 1.98287 0.00085 -0.00048 0.00066 0.00018 1.98305 A21 2.17519 -0.00076 0.00013 -0.00234 -0.00221 2.17298 A22 2.12513 -0.00009 0.00035 0.00168 0.00203 2.12716 A23 2.18160 -0.00228 0.00121 0.00209 0.00329 2.18489 A24 1.95526 0.00202 -0.00032 0.00539 0.00507 1.96033 A25 2.24864 -0.00214 0.00065 -0.00281 -0.00216 2.24648 A26 2.07928 0.00012 -0.00033 -0.00258 -0.00291 2.07637 A27 2.10031 -0.00029 0.00033 0.00185 0.00217 2.10249 A28 2.07901 0.00115 -0.00006 0.00370 0.00364 2.08265 A29 2.10386 -0.00086 -0.00027 -0.00555 -0.00581 2.09805 A30 2.10089 -0.00001 0.00011 0.00081 0.00093 2.10182 A31 2.09561 -0.00029 0.00025 0.00052 0.00077 2.09638 A32 2.08668 0.00030 -0.00036 -0.00133 -0.00169 2.08499 A33 2.08387 0.00003 -0.00005 0.00021 0.00016 2.08403 A34 2.07667 -0.00004 0.00014 0.00084 0.00098 2.07764 A35 2.12265 0.00001 -0.00009 -0.00105 -0.00114 2.12151 A36 2.09069 0.00035 -0.00003 0.00101 0.00098 2.09168 A37 2.09585 -0.00032 0.00002 -0.00127 -0.00124 2.09461 A38 2.09664 -0.00003 0.00001 0.00025 0.00026 2.09690 A39 2.11131 -0.00020 -0.00003 -0.00130 -0.00133 2.10998 A40 2.08251 0.00012 -0.00006 0.00022 0.00016 2.08267 A41 2.08936 0.00008 0.00008 0.00109 0.00117 2.09053 A42 1.82758 -0.00038 0.00032 0.00057 0.00088 1.82847 A43 2.02221 -0.00008 0.00046 0.00560 0.00599 2.02820 A44 2.14987 0.00131 -0.00037 0.00133 0.00011 2.14998 A45 2.11082 -0.00122 -0.00010 -0.00585 -0.00601 2.10480 A46 2.13588 -0.00163 -0.00032 -0.00458 -0.00489 2.13098 A47 2.18822 -0.00168 -0.00061 -0.00880 -0.00944 2.17878 A48 2.01718 0.00173 0.00035 0.00623 0.00654 2.02371 A49 2.07725 -0.00006 0.00025 0.00212 0.00233 2.07958 A50 2.10464 0.00027 -0.00026 -0.00144 -0.00172 2.10293 A51 2.08798 -0.00066 -0.00028 -0.00569 -0.00598 2.08201 A52 2.08966 0.00039 0.00052 0.00689 0.00740 2.09706 A53 2.09870 -0.00038 0.00006 -0.00077 -0.00074 2.09796 A54 2.11464 0.00004 -0.00032 -0.00470 -0.00506 2.10959 A55 2.06983 0.00034 0.00027 0.00537 0.00560 2.07543 A56 2.09065 -0.00010 -0.00002 -0.00061 -0.00064 2.09000 A57 2.09227 0.00012 0.00003 0.00096 0.00099 2.09326 A58 2.10008 -0.00002 -0.00001 -0.00038 -0.00039 2.09969 A59 2.09052 0.00042 -0.00022 -0.00028 -0.00051 2.09001 A60 2.06693 -0.00001 0.00030 0.00296 0.00326 2.07019 A61 2.12573 -0.00041 -0.00007 -0.00268 -0.00275 2.12299 A62 2.10456 -0.00015 0.00020 0.00088 0.00107 2.10563 A63 2.09322 0.00007 -0.00009 -0.00050 -0.00059 2.09263 A64 2.08533 0.00009 -0.00011 -0.00042 -0.00052 2.08481 A65 1.99989 -0.00033 -0.00001 -0.00320 -0.00320 1.99669 A66 1.90178 0.00050 0.00040 0.00747 0.00786 1.90964 A67 1.89288 -0.00023 0.00014 -0.00038 -0.00028 1.89260 A68 1.88373 -0.00039 -0.00032 -0.00588 -0.00619 1.87754 A69 1.88807 0.00025 -0.00017 -0.00151 -0.00167 1.88640 A70 1.89525 0.00024 -0.00005 0.00383 0.00377 1.89901 A71 1.99999 -0.00094 0.00019 -0.00367 -0.00349 1.99650 A72 1.93402 -0.00054 0.00006 -0.00413 -0.00408 1.92994 A73 1.94098 0.00010 0.00029 0.00403 0.00432 1.94530 A74 1.85368 0.00056 -0.00029 -0.00148 -0.00179 1.85189 A75 1.86071 0.00065 -0.00008 0.00519 0.00512 1.86583 A76 1.86719 0.00030 -0.00023 0.00034 0.00012 1.86731 A77 1.91909 0.00017 -0.00024 -0.00104 -0.00128 1.91780 A78 1.93688 -0.00013 0.00023 0.00049 0.00071 1.93759 A79 1.96197 0.00006 0.00053 0.00474 0.00527 1.96724 A80 1.88612 -0.00005 -0.00017 -0.00166 -0.00183 1.88429 A81 1.87595 -0.00005 -0.00003 0.00036 0.00034 1.87628 A82 1.88114 -0.00001 -0.00035 -0.00316 -0.00351 1.87763 A83 1.92203 0.00036 -0.00013 0.00124 0.00111 1.92313 A84 1.95707 -0.00035 0.00036 0.00060 0.00095 1.95802 A85 1.93587 -0.00005 0.00020 0.00078 0.00099 1.93686 A86 1.87899 0.00007 0.00005 0.00179 0.00184 1.88083 A87 1.88650 -0.00013 -0.00015 -0.00154 -0.00169 1.88481 A88 1.88091 0.00011 -0.00035 -0.00300 -0.00336 1.87755 A89 1.86726 0.00144 -0.00043 0.00497 0.00454 1.87180 D1 -0.00474 -0.00010 -0.00039 -0.00763 -0.00802 -0.01276 D2 3.13224 -0.00010 -0.00027 -0.00385 -0.00412 3.12812 D3 -3.12798 0.00005 0.00018 0.00493 0.00513 -3.12285 D4 0.00900 0.00006 0.00030 0.00871 0.00903 0.01803 D5 0.01331 0.00008 0.00019 0.00494 0.00514 0.01845 D6 -3.12497 0.00012 0.00053 0.01059 0.01110 -3.11386 D7 3.13536 -0.00007 -0.00041 -0.00837 -0.00876 3.12660 D8 -0.00292 -0.00003 -0.00008 -0.00273 -0.00279 -0.00571 D9 -3.07709 0.00024 0.00169 0.06108 0.06277 -3.01432 D10 -0.96507 -0.00013 0.00156 0.05686 0.05842 -0.90665 D11 1.09505 0.00031 0.00181 0.06542 0.06723 1.16228 D12 0.08473 0.00039 0.00231 0.07489 0.07720 0.16194 D13 2.19676 0.00003 0.00219 0.07067 0.07285 2.26960 D14 -2.02632 0.00047 0.00243 0.07923 0.08166 -1.94466 D15 -0.00772 0.00005 0.00039 0.00665 0.00704 -0.00068 D16 3.13973 0.00010 0.00011 0.01334 0.01346 -3.13000 D17 3.13835 0.00004 0.00027 0.00298 0.00326 -3.14158 D18 0.00262 0.00009 -0.00001 0.00967 0.00967 0.01229 D19 -0.00893 0.00000 -0.00001 -0.00126 -0.00127 -0.01020 D20 3.13476 0.00001 0.00007 0.00359 0.00367 3.13843 D21 3.12948 -0.00004 -0.00032 -0.00669 -0.00701 3.12246 D22 -0.01001 -0.00004 -0.00025 -0.00183 -0.00208 -0.01210 D23 0.01219 0.00004 -0.00017 -0.00247 -0.00264 0.00955 D24 -3.12486 0.00002 -0.00060 -0.01344 -0.01405 -3.13891 D25 -3.13549 0.00000 0.00012 -0.00940 -0.00928 3.13842 D26 0.01065 -0.00002 -0.00031 -0.02037 -0.02069 -0.01004 D27 0.02258 0.00066 -0.00494 0.03095 0.02607 0.04864 D28 -3.09329 0.00018 -0.00475 -0.01636 -0.02118 -3.11447 D29 -3.11302 0.00071 -0.00523 0.03779 0.03261 -3.08042 D30 0.05429 0.00024 -0.00504 -0.00953 -0.01464 0.03966 D31 -0.00430 -0.00007 -0.00001 -0.00010 -0.00010 -0.00440 D32 3.13276 -0.00005 0.00042 0.01086 0.01128 -3.13915 D33 3.13501 -0.00007 -0.00009 -0.00536 -0.00544 3.12957 D34 -0.01112 -0.00005 0.00034 0.00559 0.00593 -0.00518 D35 0.00286 -0.00005 0.00016 -0.01759 -0.01743 -0.01457 D36 -3.13740 -0.00006 0.00026 -0.01707 -0.01681 3.12898 D37 -3.13649 -0.00005 0.00024 -0.01241 -0.01217 3.13452 D38 0.00644 -0.00006 0.00034 -0.01188 -0.01155 -0.00511 D39 0.04909 -0.00033 0.00153 -0.04974 -0.04820 0.00088 D40 -3.08787 -0.00035 0.00110 -0.06094 -0.05985 3.13547 D41 -3.13974 -0.00008 0.00023 -0.00114 -0.00091 -3.14065 D42 0.00329 -0.00009 0.00033 -0.00057 -0.00024 0.00305 D43 -3.12631 -0.00002 0.00006 0.00007 0.00013 -3.12618 D44 0.01639 0.00001 0.00009 0.00155 0.00165 0.01804 D45 -3.14128 0.00002 -0.00003 0.00036 0.00033 -3.14094 D46 0.00030 0.00004 -0.00009 0.00061 0.00053 0.00082 D47 -0.00067 -0.00001 -0.00006 -0.00096 -0.00102 -0.00169 D48 3.14090 0.00001 -0.00012 -0.00071 -0.00083 3.14007 D49 3.14084 -0.00002 0.00001 -0.00088 -0.00088 3.13996 D50 0.00020 -0.00001 0.00005 0.00012 0.00017 0.00036 D51 0.00042 0.00001 0.00004 0.00068 0.00073 0.00114 D52 -3.14022 0.00002 0.00008 0.00169 0.00177 -3.13845 D53 0.00028 0.00000 0.00003 0.00046 0.00048 0.00076 D54 -3.14157 0.00000 0.00000 0.00020 0.00020 -3.14137 D55 -3.14129 -0.00001 0.00008 0.00020 0.00029 -3.14101 D56 0.00005 -0.00001 0.00005 -0.00005 0.00000 0.00005 D57 -0.00163 0.00002 -0.00023 -0.00077 -0.00100 -0.00263 D58 3.13994 0.00004 -0.00028 -0.00052 -0.00081 3.13914 D59 0.00022 0.00000 0.00002 0.00008 0.00010 0.00032 D60 -3.14098 0.00001 0.00003 0.00047 0.00050 -3.14048 D61 3.14087 -0.00002 -0.00003 -0.00091 -0.00094 3.13993 D62 -0.00033 -0.00001 -0.00001 -0.00052 -0.00054 -0.00087 D63 0.00037 0.00000 0.00003 0.00033 0.00036 0.00074 D64 3.14120 0.00000 -0.00004 -0.00036 -0.00040 3.14080 D65 -3.14096 0.00000 0.00006 0.00059 0.00065 -3.14031 D66 -0.00014 0.00000 -0.00001 -0.00009 -0.00010 -0.00024 D67 -0.00063 0.00000 -0.00005 -0.00061 -0.00066 -0.00129 D68 -3.14145 0.00000 0.00002 0.00008 0.00010 -3.14135 D69 3.14057 -0.00001 -0.00006 -0.00099 -0.00106 3.13951 D70 -0.00025 -0.00001 0.00001 -0.00030 -0.00030 -0.00055 D71 -3.06584 -0.00001 -0.00009 0.01546 0.01527 -3.05056 D72 0.10275 -0.00053 0.00010 -0.03435 -0.03415 0.06860 D73 0.47092 0.00114 0.00922 0.12207 0.13127 0.60219 D74 -2.70644 0.00094 0.00846 0.10732 0.11580 -2.59065 D75 3.11484 -0.00012 0.00023 -0.00440 -0.00412 3.11073 D76 0.01899 -0.00014 0.00092 0.00155 0.00250 0.02149 D77 0.01015 0.00006 0.00101 0.01074 0.01175 0.02190 D78 -3.08570 0.00003 0.00170 0.01670 0.01836 -3.06734 D79 -3.11625 0.00011 -0.00049 -0.00127 -0.00169 -3.11794 D80 0.03116 0.00063 -0.00138 0.01632 0.01496 0.04613 D81 -0.00801 -0.00012 -0.00121 -0.01526 -0.01650 -0.02451 D82 3.13940 0.00041 -0.00210 0.00233 0.00015 3.13956 D83 -0.00501 0.00003 -0.00015 0.00003 -0.00009 -0.00511 D84 -3.12585 0.00000 0.00017 0.00165 0.00184 -3.12402 D85 3.09080 0.00002 -0.00086 -0.00625 -0.00712 3.08368 D86 -0.03005 0.00000 -0.00054 -0.00463 -0.00518 -0.03523 D87 0.00075 0.00009 0.00055 0.00897 0.00954 0.01029 D88 -3.14103 0.00018 0.00007 0.00898 0.00906 -3.13197 D89 3.13667 -0.00042 0.00141 -0.00820 -0.00683 3.12985 D90 -0.00511 -0.00033 0.00093 -0.00820 -0.00730 -0.01241 D91 0.01674 0.00008 -0.00428 -0.01883 -0.02311 -0.00637 D92 -3.11913 0.00060 -0.00515 -0.00150 -0.00665 -3.12578 D93 -0.00244 -0.00006 -0.00053 -0.00654 -0.00707 -0.00951 D94 -3.13160 -0.00011 0.00018 -0.00327 -0.00311 -3.13470 D95 3.11831 -0.00003 -0.00086 -0.00815 -0.00900 3.10931 D96 -0.01085 -0.00008 -0.00015 -0.00488 -0.00503 -0.01588 D97 0.00453 -0.00001 0.00033 0.00200 0.00231 0.00685 D98 3.13375 0.00005 -0.00037 -0.00125 -0.00163 3.13211 D99 -3.13686 -0.00010 0.00082 0.00199 0.00280 -3.13406 D100 -0.00764 -0.00004 0.00012 -0.00126 -0.00115 -0.00879 D101 0.12458 0.00090 0.00433 0.16864 0.17297 0.29755 D102 2.22168 0.00056 0.00413 0.16103 0.16517 2.38685 D103 -1.98702 0.00065 0.00407 0.16137 0.16544 -1.82158 D104 -1.99735 0.00077 0.00405 0.16550 0.16955 -1.82780 D105 0.09975 0.00043 0.00386 0.15788 0.16175 0.26150 D106 2.17424 0.00052 0.00380 0.15823 0.16202 2.33626 D107 2.23827 0.00057 0.00438 0.16494 0.16930 2.40757 D108 -1.94781 0.00023 0.00418 0.15732 0.16150 -1.78631 D109 0.12667 0.00032 0.00412 0.15767 0.16178 0.28845 D110 3.07500 0.00033 -0.00429 -0.00095 -0.00523 3.06977 D111 -1.12238 0.00030 -0.00451 -0.00338 -0.00788 -1.13026 D112 0.98580 0.00024 -0.00444 -0.00380 -0.00823 0.97757 D113 -1.02654 -0.00001 -0.00425 -0.00395 -0.00821 -1.03474 D114 1.05926 -0.00005 -0.00447 -0.00638 -0.01086 1.04841 D115 -3.11574 -0.00011 -0.00440 -0.00680 -0.01121 -3.12695 D116 1.01638 0.00019 -0.00466 -0.00687 -0.01154 1.00484 D117 3.10218 0.00016 -0.00488 -0.00930 -0.01419 3.08799 D118 -1.07282 0.00010 -0.00481 -0.00972 -0.01454 -1.08736 D119 -3.08165 -0.00052 0.00384 -0.01198 -0.00814 -3.08979 D120 -0.98982 -0.00042 0.00405 -0.00849 -0.00444 -0.99425 D121 1.11399 -0.00056 0.00398 -0.01137 -0.00738 1.10661 D122 1.02275 -0.00012 0.00387 -0.00685 -0.00299 1.01977 D123 3.11459 -0.00002 0.00407 -0.00335 0.00072 3.11531 D124 -1.06479 -0.00016 0.00401 -0.00623 -0.00223 -1.06702 D125 -1.01739 0.00008 0.00437 -0.00113 0.00324 -1.01415 D126 1.07445 0.00018 0.00458 0.00237 0.00694 1.08139 D127 -3.10493 0.00005 0.00451 -0.00052 0.00399 -3.10094 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.635652 0.001800 NO RMS Displacement 0.103527 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023788 3.252605 0.035880 2 6 0 -1.201498 2.501180 0.038769 3 6 0 1.164274 2.513208 0.016637 4 6 0 -1.215911 1.097541 0.008590 5 6 0 1.224622 1.108070 -0.020683 6 6 0 0.010852 0.377214 -0.027827 7 1 0 -2.164392 3.004567 0.066021 8 1 0 2.119578 3.025221 0.039294 9 8 0 0.021142 -0.963153 -0.060142 10 1 0 -0.929413 -1.259570 -0.053264 11 6 0 2.557722 0.504334 -0.040404 12 1 0 3.374333 1.239886 -0.037940 13 7 0 2.783232 -0.757694 -0.061073 14 6 0 4.051392 -1.350343 -0.079032 15 6 0 3.983520 -2.768028 -0.120215 16 6 0 5.312080 -0.729575 -0.058827 17 6 0 5.152487 -3.532760 -0.142340 18 6 0 6.474253 -1.494042 -0.080289 19 6 0 6.388613 -2.892572 -0.122730 20 1 0 5.385698 0.353750 -0.024368 21 1 0 5.073692 -4.614805 -0.173990 22 1 0 7.445133 -1.007281 -0.063419 23 1 0 7.297164 -3.488726 -0.139231 24 8 0 2.775144 -3.372538 -0.138068 25 1 0 2.123826 -2.632859 -0.114245 26 6 0 -2.502765 0.421293 0.000043 27 1 0 -3.389440 1.067147 -0.029776 28 7 0 -2.625900 -0.866024 0.002242 29 6 0 -3.875810 -1.496486 -0.114309 30 6 0 -4.948072 -1.015227 -0.881497 31 6 0 -4.009077 -2.735068 0.555368 32 6 0 -6.137514 -1.733797 -0.961877 33 6 0 -5.204194 -3.451570 0.475308 34 6 0 -6.262841 -2.948207 -0.277456 35 1 0 -4.824050 -0.099180 -1.452858 36 1 0 -6.955531 -1.361289 -1.571190 37 1 0 -5.281342 -4.394673 1.006691 38 1 0 -7.187768 -3.514191 -0.343674 39 6 0 -0.105071 4.797114 0.095930 40 6 0 1.264139 5.522925 -0.093627 41 1 0 2.047202 4.900864 -0.528726 42 1 0 1.154179 6.383676 -0.760957 43 1 0 1.651143 5.902970 0.857659 44 6 0 -1.061938 5.306131 -1.012055 45 1 0 -1.182569 6.392565 -0.930252 46 1 0 -0.662651 5.084372 -2.008798 47 1 0 -2.058757 4.858478 -0.948111 48 6 0 -0.678252 5.204425 1.476851 49 1 0 -0.797763 6.293286 1.530789 50 1 0 -1.656613 4.750980 1.668634 51 1 0 -0.006441 4.896996 2.286700 52 8 0 -2.991921 -3.235208 1.305867 53 1 0 -2.254822 -2.599149 1.254323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1525816 0.0975071 0.0612261 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2518.3060033754 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.17268223 A.U. after 13 cycles Convg = 0.4145D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.004483164 RMS 0.000829170 Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.45D+00 RLast= 5.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00237 0.00237 0.00249 0.00403 Eigenvalues --- 0.00633 0.01163 0.01223 0.01258 0.01315 Eigenvalues --- 0.01377 0.01529 0.01554 0.01844 0.01875 Eigenvalues --- 0.01928 0.01984 0.02034 0.02043 0.02063 Eigenvalues --- 0.02087 0.02089 0.02089 0.02102 0.02103 Eigenvalues --- 0.02112 0.02129 0.02132 0.02144 0.02145 Eigenvalues --- 0.02146 0.02150 0.02152 0.02157 0.02158 Eigenvalues --- 0.02159 0.02160 0.02349 0.02723 0.03340 Eigenvalues --- 0.03453 0.04674 0.04991 0.05251 0.05305 Eigenvalues --- 0.05389 0.05427 0.05506 0.05526 0.05552 Eigenvalues --- 0.07336 0.10300 0.14784 0.15120 0.15434 Eigenvalues --- 0.15802 0.15927 0.15975 0.15987 0.15996 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 0.16000 0.16001 0.16024 0.16139 Eigenvalues --- 0.16634 0.17037 0.20192 0.21812 0.21998 Eigenvalues --- 0.22006 0.22266 0.22497 0.22542 0.23215 Eigenvalues --- 0.23580 0.24032 0.24394 0.24443 0.24785 Eigenvalues --- 0.24882 0.24951 0.24999 0.25210 0.25558 Eigenvalues --- 0.27136 0.27594 0.28160 0.28482 0.28518 Eigenvalues --- 0.28727 0.31259 0.33597 0.33815 0.33860 Eigenvalues --- 0.34111 0.34128 0.34130 0.34133 0.34134 Eigenvalues --- 0.34134 0.34135 0.34156 0.34786 0.35195 Eigenvalues --- 0.35245 0.35246 0.35246 0.35251 0.35279 Eigenvalues --- 0.35279 0.35329 0.35355 0.36031 0.37561 Eigenvalues --- 0.39667 0.40706 0.41283 0.41525 0.41909 Eigenvalues --- 0.41995 0.42507 0.44652 0.45042 0.45217 Eigenvalues --- 0.45415 0.45636 0.45741 0.46070 0.46291 Eigenvalues --- 0.46379 0.46624 0.46638 0.46663 0.51917 Eigenvalues --- 0.53325 0.54006 0.54650 0.57415 0.60265 Eigenvalues --- 0.74712 0.76111 0.861711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.78507. Iteration 1 RMS(Cart)= 0.12955317 RMS(Int)= 0.01936062 Iteration 2 RMS(Cart)= 0.02359026 RMS(Int)= 0.00114879 Iteration 3 RMS(Cart)= 0.00116665 RMS(Int)= 0.00022813 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00022812 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63998 0.00026 -0.00040 0.00063 0.00032 2.64029 R2 2.64465 -0.00104 0.00156 0.00109 0.00286 2.64751 R3 2.92494 -0.00246 -0.00007 -0.00337 -0.00345 2.92149 R4 2.65324 0.00054 0.00044 0.00147 0.00179 2.65503 R5 2.05390 -0.00006 -0.00016 -0.00032 -0.00048 2.05342 R6 2.65871 0.00002 -0.00081 -0.00083 -0.00152 2.65719 R7 2.04866 0.00103 -0.00039 0.00062 0.00023 2.04889 R8 2.68922 0.00020 -0.00066 -0.00077 -0.00231 2.68691 R9 2.74718 -0.00095 0.00565 0.00875 0.01387 2.76105 R10 2.67744 0.00041 -0.00018 -0.00021 -0.00048 2.67696 R11 2.76575 -0.00026 0.00471 0.00814 0.01285 2.77860 R12 2.53374 -0.00084 0.00314 0.00534 0.00832 2.54206 R13 1.88165 0.00028 0.00139 0.00127 0.00326 1.88491 R14 3.29270 -0.00021 -0.01071 -0.00666 -0.01667 3.27603 R15 2.07689 0.00078 0.00000 0.00155 0.00155 2.07844 R16 2.42298 -0.00149 -0.00150 -0.00354 -0.00505 2.41793 R17 2.64547 -0.00290 -0.00011 -0.00399 -0.00410 2.64137 R18 2.68323 -0.00049 0.00056 0.00043 0.00099 2.68423 R19 2.65579 -0.00114 0.00109 -0.00006 0.00103 2.65681 R20 2.64007 0.00081 -0.00093 0.00023 -0.00070 2.63937 R21 2.55353 -0.00188 0.00460 0.00426 0.00886 2.56239 R22 2.62904 -0.00005 -0.00017 -0.00036 -0.00053 2.62851 R23 2.05294 0.00044 -0.00010 0.00049 0.00039 2.05333 R24 2.63088 -0.00003 0.00030 0.00016 0.00045 2.63134 R25 2.05106 -0.00005 -0.00021 -0.00041 -0.00062 2.05043 R26 2.64900 0.00024 -0.00019 -0.00007 -0.00026 2.64874 R27 2.05262 -0.00003 -0.00007 -0.00019 -0.00026 2.05236 R28 2.05376 0.00005 -0.00001 0.00011 0.00010 2.05386 R29 1.86299 0.00008 -0.00085 -0.00132 -0.00217 1.86082 R30 2.07372 -0.00014 0.00055 -0.00041 0.00014 2.07386 R31 2.44378 0.00079 -0.00078 0.00003 -0.00066 2.44313 R32 2.65461 0.00137 -0.00254 -0.00082 -0.00337 2.65124 R33 2.65231 -0.00046 -0.00058 -0.00026 -0.00084 2.65148 R34 2.67268 0.00015 -0.00060 -0.00152 -0.00211 2.67058 R35 2.63044 0.00021 0.00206 0.00297 0.00501 2.63545 R36 2.05362 -0.00004 -0.00007 -0.00094 -0.00101 2.05260 R37 2.63757 0.00027 -0.00233 -0.00217 -0.00449 2.63307 R38 2.56891 -0.00121 0.00633 0.00822 0.01455 2.58347 R39 2.64490 -0.00072 -0.00212 -0.00395 -0.00609 2.63880 R40 2.05205 -0.00004 0.00004 -0.00001 0.00002 2.05208 R41 2.63260 -0.00007 0.00269 0.00306 0.00575 2.63835 R42 2.05082 0.00000 -0.00022 -0.00035 -0.00057 2.05025 R43 2.05295 0.00003 0.00008 0.00021 0.00030 2.05325 R44 2.95031 -0.00275 -0.00015 -0.00652 -0.00667 2.94365 R45 2.92897 -0.00031 0.00116 0.00139 0.00255 2.93152 R46 2.92839 -0.00057 0.00094 0.00068 0.00162 2.93002 R47 2.06098 0.00149 0.00019 0.00199 0.00218 2.06316 R48 2.06864 -0.00001 0.00013 0.00024 0.00038 2.06901 R49 2.06936 0.00024 0.00033 0.00086 0.00120 2.07056 R50 2.07145 -0.00002 -0.00028 -0.00034 -0.00062 2.07084 R51 2.07191 -0.00015 0.00041 0.00004 0.00045 2.07236 R52 2.06848 -0.00008 -0.00053 -0.00074 -0.00127 2.06721 R53 2.07251 0.00019 -0.00007 0.00019 0.00012 2.07263 R54 2.06973 0.00025 -0.00003 0.00045 0.00042 2.07015 R55 2.07156 -0.00025 0.00026 -0.00032 -0.00006 2.07149 R56 1.84240 -0.00110 0.00119 0.00053 0.00172 1.84413 A1 2.01696 0.00110 0.00009 0.00206 0.00204 2.01900 A2 2.08562 0.00338 0.00178 0.00678 0.00837 2.09398 A3 2.18013 -0.00448 -0.00212 -0.00940 -0.01168 2.16845 A4 2.14878 -0.00088 -0.00034 -0.00216 -0.00281 2.14597 A5 2.09184 0.00062 -0.00049 0.00046 0.00011 2.09195 A6 2.04257 0.00026 0.00084 0.00170 0.00269 2.04526 A7 2.17055 -0.00013 -0.00068 -0.00135 -0.00198 2.16857 A8 2.09238 -0.00086 -0.00158 -0.00438 -0.00600 2.08638 A9 2.02022 0.00099 0.00223 0.00569 0.00788 2.02810 A10 2.09178 -0.00015 0.00050 0.00009 0.00094 2.09272 A11 2.06492 0.00024 0.00081 0.00243 0.00452 2.06944 A12 2.12642 -0.00008 -0.00136 -0.00254 -0.00558 2.12084 A13 2.06982 -0.00039 0.00078 0.00004 0.00057 2.07038 A14 2.03914 0.00047 0.00042 0.00241 0.00295 2.04210 A15 2.17420 -0.00008 -0.00123 -0.00246 -0.00357 2.17063 A16 2.06833 0.00045 -0.00039 0.00122 0.00099 2.06932 A17 2.10976 -0.00054 0.00071 -0.00128 -0.00190 2.10786 A18 2.10507 0.00010 -0.00033 0.00005 0.00077 2.10584 A19 1.86513 0.00040 -0.00196 -0.00298 -0.00560 1.85953 A20 1.98305 0.00058 0.00014 0.00303 0.00317 1.98622 A21 2.17298 -0.00034 -0.00173 -0.00418 -0.00591 2.16707 A22 2.12716 -0.00024 0.00159 0.00115 0.00274 2.12990 A23 2.18489 -0.00304 0.00259 -0.00230 0.00028 2.18518 A24 1.96033 0.00051 0.00398 0.00774 0.01171 1.97204 A25 2.24648 -0.00129 -0.00170 -0.00558 -0.00728 2.23920 A26 2.07637 0.00078 -0.00228 -0.00216 -0.00445 2.07193 A27 2.10249 -0.00044 0.00171 0.00156 0.00327 2.10575 A28 2.08265 -0.00019 0.00286 0.00397 0.00683 2.08948 A29 2.09805 0.00063 -0.00456 -0.00553 -0.01009 2.08795 A30 2.10182 -0.00019 0.00073 0.00059 0.00132 2.10313 A31 2.09638 -0.00038 0.00060 -0.00078 -0.00018 2.09619 A32 2.08499 0.00058 -0.00133 0.00019 -0.00114 2.08385 A33 2.08403 -0.00011 0.00012 0.00036 0.00048 2.08451 A34 2.07764 -0.00015 0.00077 0.00006 0.00083 2.07847 A35 2.12151 0.00027 -0.00089 -0.00042 -0.00131 2.12021 A36 2.09168 0.00009 0.00077 0.00175 0.00252 2.09420 A37 2.09461 -0.00012 -0.00098 -0.00207 -0.00305 2.09156 A38 2.09690 0.00003 0.00021 0.00032 0.00052 2.09742 A39 2.10998 -0.00012 -0.00105 -0.00209 -0.00314 2.10684 A40 2.08267 0.00014 0.00013 0.00095 0.00107 2.08374 A41 2.09053 -0.00002 0.00092 0.00115 0.00207 2.09260 A42 1.82847 -0.00047 0.00069 -0.00181 -0.00111 1.82735 A43 2.02820 -0.00037 0.00470 0.00372 0.00841 2.03661 A44 2.14998 0.00101 0.00009 0.00249 0.00087 2.15085 A45 2.10480 -0.00060 -0.00472 -0.00639 -0.01110 2.09370 A46 2.13098 -0.00305 -0.00384 -0.00349 -0.00733 2.12365 A47 2.17878 -0.00223 -0.00741 -0.00866 -0.01618 2.16261 A48 2.02371 0.00248 0.00513 0.00794 0.01295 2.03667 A49 2.07958 -0.00025 0.00183 0.00025 0.00199 2.08157 A50 2.10293 0.00044 -0.00135 0.00017 -0.00119 2.10173 A51 2.08201 -0.00042 -0.00469 -0.00610 -0.01080 2.07121 A52 2.09706 -0.00001 0.00581 0.00598 0.01179 2.10885 A53 2.09796 -0.00033 -0.00058 -0.00059 -0.00131 2.09665 A54 2.10959 0.00118 -0.00397 -0.00423 -0.00839 2.10120 A55 2.07543 -0.00085 0.00440 0.00446 0.00865 2.08408 A56 2.09000 -0.00006 -0.00051 -0.00069 -0.00123 2.08877 A57 2.09326 -0.00002 0.00078 0.00096 0.00176 2.09503 A58 2.09969 0.00008 -0.00030 -0.00026 -0.00054 2.09915 A59 2.09001 0.00042 -0.00040 0.00104 0.00065 2.09066 A60 2.07019 -0.00024 0.00256 0.00246 0.00501 2.07520 A61 2.12299 -0.00018 -0.00216 -0.00350 -0.00566 2.11732 A62 2.10563 -0.00022 0.00084 -0.00036 0.00045 2.10608 A63 2.09263 0.00020 -0.00046 0.00045 0.00000 2.09263 A64 2.08481 0.00002 -0.00041 -0.00006 -0.00047 2.08434 A65 1.99669 -0.00208 -0.00251 -0.01241 -0.01487 1.98182 A66 1.90964 0.00131 0.00617 0.01181 0.01790 1.92754 A67 1.89260 0.00001 -0.00022 -0.00251 -0.00294 1.88966 A68 1.87754 0.00019 -0.00486 -0.00504 -0.00983 1.86771 A69 1.88640 0.00117 -0.00131 0.00173 0.00041 1.88681 A70 1.89901 -0.00058 0.00296 0.00723 0.01013 1.90914 A71 1.99650 -0.00245 -0.00274 -0.01199 -0.01482 1.98168 A72 1.92994 -0.00066 -0.00321 -0.00767 -0.01099 1.91895 A73 1.94530 0.00046 0.00340 0.00623 0.00968 1.95498 A74 1.85189 0.00128 -0.00141 0.00094 -0.00070 1.85119 A75 1.86583 0.00125 0.00402 0.01049 0.01455 1.88038 A76 1.86731 0.00036 0.00009 0.00309 0.00323 1.87054 A77 1.91780 0.00011 -0.00101 0.00041 -0.00060 1.91720 A78 1.93759 -0.00039 0.00056 -0.00086 -0.00030 1.93729 A79 1.96724 0.00000 0.00414 0.00398 0.00810 1.97535 A80 1.88429 0.00015 -0.00144 -0.00134 -0.00277 1.88152 A81 1.87628 -0.00013 0.00026 -0.00061 -0.00035 1.87593 A82 1.87763 0.00029 -0.00276 -0.00182 -0.00458 1.87305 A83 1.92313 0.00052 0.00087 0.00441 0.00528 1.92841 A84 1.95802 -0.00097 0.00075 -0.00377 -0.00303 1.95500 A85 1.93686 -0.00035 0.00077 -0.00036 0.00041 1.93727 A86 1.88083 0.00020 0.00144 0.00212 0.00356 1.88438 A87 1.88481 0.00004 -0.00133 -0.00106 -0.00239 1.88243 A88 1.87755 0.00061 -0.00263 -0.00133 -0.00397 1.87358 A89 1.87180 0.00008 0.00356 0.00684 0.01040 1.88220 D1 -0.01276 -0.00014 -0.00629 -0.01019 -0.01651 -0.02927 D2 3.12812 -0.00045 -0.00324 -0.00910 -0.01241 3.11571 D3 -3.12285 0.00027 0.00403 0.00860 0.01284 -3.11000 D4 0.01803 -0.00005 0.00709 0.00969 0.01695 0.03498 D5 0.01845 0.00024 0.00404 0.00730 0.01136 0.02981 D6 -3.11386 0.00010 0.00872 0.01189 0.02055 -3.09331 D7 3.12660 -0.00002 -0.00688 -0.01230 -0.01898 3.10762 D8 -0.00571 -0.00016 -0.00219 -0.00771 -0.00979 -0.01550 D9 -3.01432 0.00013 0.04928 0.01697 0.06634 -2.94798 D10 -0.90665 -0.00007 0.04586 0.01072 0.05656 -0.85009 D11 1.16228 -0.00002 0.05278 0.02472 0.07750 1.23977 D12 0.16194 0.00044 0.06061 0.03738 0.09804 0.25997 D13 2.26960 0.00025 0.05719 0.03114 0.08826 2.35786 D14 -1.94466 0.00030 0.06411 0.04513 0.10919 -1.83546 D15 -0.00068 -0.00016 0.00553 0.00771 0.01326 0.01257 D16 -3.13000 -0.00058 0.01057 0.01077 0.02135 -3.10865 D17 -3.14158 0.00015 0.00256 0.00665 0.00926 -3.13232 D18 0.01229 -0.00027 0.00759 0.00971 0.01735 0.02964 D19 -0.01020 -0.00003 -0.00099 -0.00185 -0.00281 -0.01301 D20 3.13843 -0.00033 0.00288 -0.00018 0.00272 3.14115 D21 3.12246 0.00010 -0.00551 -0.00632 -0.01179 3.11067 D22 -0.01210 -0.00020 -0.00164 -0.00465 -0.00626 -0.01835 D23 0.00955 0.00036 -0.00207 -0.00164 -0.00371 0.00583 D24 -3.13891 0.00102 -0.01103 -0.00524 -0.01626 3.12801 D25 3.13842 0.00079 -0.00728 -0.00477 -0.01198 3.12644 D26 -0.01004 0.00145 -0.01624 -0.00837 -0.02453 -0.03456 D27 0.04864 0.00041 0.02046 0.00799 0.02861 0.07725 D28 -3.11447 0.00215 -0.01663 -0.00169 -0.01840 -3.13287 D29 -3.08042 -0.00001 0.02560 0.01109 0.03679 -3.04362 D30 0.03966 0.00173 -0.01149 0.00141 -0.01022 0.02944 D31 -0.00440 -0.00027 -0.00008 -0.00114 -0.00125 -0.00565 D32 -3.13915 -0.00093 0.00885 0.00245 0.01129 -3.12786 D33 3.12957 0.00006 -0.00427 -0.00293 -0.00720 3.12237 D34 -0.00518 -0.00060 0.00466 0.00067 0.00535 0.00016 D35 -0.01457 0.00029 -0.01368 0.01298 -0.00069 -0.01526 D36 3.12898 0.00028 -0.01319 0.01345 0.00027 3.12925 D37 3.13452 -0.00003 -0.00956 0.01475 0.00518 3.13970 D38 -0.00511 -0.00005 -0.00907 0.01522 0.00613 0.00102 D39 0.00088 0.00180 -0.03784 -0.02522 -0.06299 -0.06211 D40 3.13547 0.00248 -0.04699 -0.02889 -0.07580 3.05967 D41 -3.14065 0.00003 -0.00072 -0.00097 -0.00169 3.14085 D42 0.00305 0.00002 -0.00019 -0.00047 -0.00066 0.00240 D43 -3.12618 0.00007 0.00010 0.00170 0.00180 -3.12438 D44 0.01804 0.00007 0.00129 0.00314 0.00444 0.02248 D45 -3.14094 0.00004 0.00026 0.00110 0.00138 -3.13957 D46 0.00082 0.00006 0.00041 0.00218 0.00261 0.00343 D47 -0.00169 0.00003 -0.00080 -0.00019 -0.00099 -0.00268 D48 3.14007 0.00006 -0.00065 0.00088 0.00024 3.14031 D49 3.13996 -0.00002 -0.00069 -0.00125 -0.00193 3.13803 D50 0.00036 -0.00002 0.00013 -0.00031 -0.00017 0.00020 D51 0.00114 -0.00002 0.00057 0.00026 0.00083 0.00197 D52 -3.13845 -0.00002 0.00139 0.00120 0.00258 -3.13587 D53 0.00076 -0.00002 0.00038 0.00004 0.00042 0.00118 D54 -3.14137 0.00000 0.00016 0.00028 0.00043 -3.14093 D55 -3.14101 -0.00004 0.00023 -0.00104 -0.00081 3.14137 D56 0.00005 -0.00002 0.00000 -0.00080 -0.00080 -0.00074 D57 -0.00263 0.00011 -0.00079 0.00366 0.00288 0.00025 D58 3.13914 0.00014 -0.00063 0.00473 0.00409 -3.13995 D59 0.00032 -0.00001 0.00008 -0.00017 -0.00009 0.00023 D60 -3.14048 -0.00001 0.00039 0.00027 0.00066 -3.13982 D61 3.13993 -0.00001 -0.00073 -0.00111 -0.00184 3.13809 D62 -0.00087 -0.00001 -0.00042 -0.00067 -0.00109 -0.00196 D63 0.00074 -0.00001 0.00028 0.00005 0.00033 0.00107 D64 3.14080 0.00002 -0.00031 0.00013 -0.00018 3.14062 D65 -3.14031 -0.00003 0.00051 -0.00020 0.00032 -3.13999 D66 -0.00024 0.00000 -0.00008 -0.00011 -0.00019 -0.00044 D67 -0.00129 0.00002 -0.00052 0.00002 -0.00050 -0.00179 D68 -3.14135 -0.00001 0.00008 -0.00006 0.00002 -3.14133 D69 3.13951 0.00002 -0.00083 -0.00042 -0.00126 3.13826 D70 -0.00055 -0.00001 -0.00023 -0.00051 -0.00074 -0.00129 D71 -3.05056 -0.00119 0.01199 -0.01615 -0.00442 -3.05498 D72 0.06860 0.00063 -0.02681 -0.02612 -0.05267 0.01593 D73 0.60219 -0.00038 0.10306 0.08178 0.18482 0.78701 D74 -2.59065 -0.00035 0.09091 0.07091 0.16184 -2.42881 D75 3.11073 -0.00001 -0.00323 -0.00516 -0.00823 3.10250 D76 0.02149 -0.00023 0.00196 -0.00653 -0.00446 0.01703 D77 0.02190 -0.00011 0.00923 0.00584 0.01503 0.03693 D78 -3.06734 -0.00033 0.01442 0.00447 0.01880 -3.04854 D79 -3.11794 0.00018 -0.00132 0.00106 0.00001 -3.11792 D80 0.04613 0.00022 0.01175 0.02003 0.03182 0.07795 D81 -0.02451 0.00014 -0.01295 -0.00946 -0.02244 -0.04694 D82 3.13956 0.00018 0.00012 0.00951 0.00937 -3.13426 D83 -0.00511 -0.00001 -0.00007 0.00028 0.00028 -0.00483 D84 -3.12402 -0.00006 0.00144 -0.00050 0.00099 -3.12303 D85 3.08368 0.00020 -0.00559 0.00129 -0.00426 3.07942 D86 -0.03523 0.00014 -0.00407 0.00052 -0.00355 -0.03878 D87 0.01029 -0.00003 0.00749 0.00696 0.01449 0.02478 D88 -3.13197 -0.00001 0.00712 0.00849 0.01565 -3.11632 D89 3.12985 -0.00005 -0.00536 -0.01175 -0.01722 3.11263 D90 -0.01241 -0.00002 -0.00573 -0.01022 -0.01606 -0.02847 D91 -0.00637 0.00011 -0.01814 -0.00876 -0.02690 -0.03327 D92 -3.12578 0.00014 -0.00522 0.01003 0.00480 -3.12098 D93 -0.00951 0.00011 -0.00555 -0.00287 -0.00843 -0.01794 D94 -3.13470 -0.00006 -0.00244 -0.00520 -0.00768 3.14080 D95 3.10931 0.00017 -0.00706 -0.00208 -0.00911 3.10020 D96 -0.01588 0.00000 -0.00395 -0.00441 -0.00836 -0.02424 D97 0.00685 -0.00009 0.00182 -0.00075 0.00101 0.00786 D98 3.13211 0.00008 -0.00128 0.00157 0.00027 3.13238 D99 -3.13406 -0.00011 0.00220 -0.00233 -0.00018 -3.13424 D100 -0.00879 0.00005 -0.00090 -0.00001 -0.00092 -0.00972 D101 0.29755 0.00161 0.13579 0.16952 0.30529 0.60284 D102 2.38685 0.00109 0.12967 0.15680 0.28659 2.67344 D103 -1.82158 0.00141 0.12989 0.15967 0.28961 -1.53197 D104 -1.82780 0.00115 0.13311 0.16621 0.29920 -1.52860 D105 0.26150 0.00063 0.12698 0.15350 0.28051 0.54200 D106 2.33626 0.00095 0.12720 0.15637 0.28352 2.61978 D107 2.40757 0.00112 0.13292 0.15948 0.29231 2.69989 D108 -1.78631 0.00060 0.12679 0.14676 0.27362 -1.51270 D109 0.28845 0.00092 0.12701 0.14963 0.27663 0.56508 D110 3.06977 0.00077 -0.00410 0.02442 0.02041 3.09019 D111 -1.13026 0.00078 -0.00618 0.02248 0.01639 -1.11387 D112 0.97757 0.00086 -0.00646 0.02229 0.01592 0.99349 D113 -1.03474 -0.00084 -0.00644 0.01328 0.00684 -1.02791 D114 1.04841 -0.00084 -0.00852 0.01135 0.00281 1.05122 D115 -3.12695 -0.00075 -0.00880 0.01115 0.00235 -3.12460 D116 1.00484 0.00034 -0.00906 0.01641 0.00727 1.01211 D117 3.08799 0.00034 -0.01114 0.01447 0.00325 3.09124 D118 -1.08736 0.00043 -0.01142 0.01428 0.00278 -1.08458 D119 -3.08979 -0.00116 -0.00639 -0.04057 -0.04694 -3.13673 D120 -0.99425 -0.00120 -0.00348 -0.03736 -0.04082 -1.03507 D121 1.10661 -0.00132 -0.00580 -0.04189 -0.04766 1.05895 D122 1.01977 0.00065 -0.00234 -0.02488 -0.02722 0.99255 D123 3.11531 0.00061 0.00056 -0.02167 -0.02110 3.09421 D124 -1.06702 0.00048 -0.00175 -0.02620 -0.02794 -1.09496 D125 -1.01415 0.00009 0.00254 -0.02372 -0.02121 -1.03536 D126 1.08139 0.00005 0.00545 -0.02051 -0.01509 1.06630 D127 -3.10094 -0.00007 0.00314 -0.02504 -0.02193 -3.12287 Item Value Threshold Converged? Maximum Force 0.004483 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.881478 0.001800 NO RMS Displacement 0.139728 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012104 3.250327 0.020432 2 6 0 -1.192164 2.502575 0.041521 3 6 0 1.176326 2.508671 0.000662 4 6 0 -1.207684 1.098062 0.008659 5 6 0 1.232120 1.104071 -0.033566 6 6 0 0.016705 0.376413 -0.033293 7 1 0 -2.152794 3.008844 0.081984 8 1 0 2.129248 3.025067 0.029248 9 8 0 0.022575 -0.968675 -0.049485 10 1 0 -0.928525 -1.257848 0.032346 11 6 0 2.567646 0.489209 -0.051046 12 1 0 3.391713 1.217642 -0.050279 13 7 0 2.777441 -0.772860 -0.069031 14 6 0 4.036207 -1.380234 -0.086723 15 6 0 3.967364 -2.798422 -0.127063 16 6 0 5.300531 -0.765757 -0.063832 17 6 0 5.133002 -3.567607 -0.146895 18 6 0 6.459557 -1.534547 -0.082813 19 6 0 6.372151 -2.932827 -0.125348 20 1 0 5.379492 0.317336 -0.027528 21 1 0 5.050870 -4.649079 -0.178333 22 1 0 7.430666 -1.048654 -0.063143 23 1 0 7.278748 -3.532099 -0.139882 24 8 0 2.758560 -3.412400 -0.148187 25 1 0 2.104283 -2.676722 -0.129640 26 6 0 -2.498499 0.413728 -0.007401 27 1 0 -3.391972 1.048058 -0.068288 28 7 0 -2.617885 -0.873430 -0.028083 29 6 0 -3.869895 -1.495390 -0.146297 30 6 0 -4.857459 -1.099238 -1.060885 31 6 0 -4.088570 -2.639309 0.654198 32 6 0 -6.060382 -1.799416 -1.148597 33 6 0 -5.296250 -3.329481 0.572761 34 6 0 -6.278607 -2.904919 -0.323883 35 1 0 -4.644374 -0.272491 -1.732372 36 1 0 -6.813368 -1.497960 -1.870636 37 1 0 -5.452064 -4.191018 1.213531 38 1 0 -7.214771 -3.452595 -0.388697 39 6 0 -0.073591 4.792966 0.101442 40 6 0 1.286430 5.487086 -0.206781 41 1 0 1.879989 4.967542 -0.961588 42 1 0 1.111360 6.494070 -0.599315 43 1 0 1.906168 5.592873 0.690590 44 6 0 -1.106808 5.348022 -0.913883 45 1 0 -1.180763 6.436603 -0.811982 46 1 0 -0.802748 5.127598 -1.944218 47 1 0 -2.110677 4.936033 -0.775412 48 6 0 -0.501186 5.187574 1.538623 49 1 0 -0.561350 6.278426 1.635396 50 1 0 -1.478268 4.770247 1.805483 51 1 0 0.222366 4.823999 2.277482 52 8 0 -3.145536 -3.040926 1.558844 53 1 0 -2.383936 -2.435173 1.485704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1523655 0.0970338 0.0614104 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2516.7341584054 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.17459622 A.U. after 13 cycles Convg = 0.5184D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.007049695 RMS 0.001550383 Step number 11 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 7.83D-01 RLast= 9.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00118 0.00177 0.00237 0.00248 0.00299 Eigenvalues --- 0.00629 0.01165 0.01195 0.01283 0.01320 Eigenvalues --- 0.01378 0.01529 0.01554 0.01782 0.01851 Eigenvalues --- 0.01928 0.01954 0.01998 0.02037 0.02064 Eigenvalues --- 0.02077 0.02089 0.02094 0.02102 0.02105 Eigenvalues --- 0.02126 0.02127 0.02133 0.02143 0.02145 Eigenvalues --- 0.02147 0.02150 0.02152 0.02157 0.02158 Eigenvalues --- 0.02159 0.02160 0.02347 0.02594 0.03326 Eigenvalues --- 0.03414 0.04742 0.04835 0.05167 0.05244 Eigenvalues --- 0.05361 0.05435 0.05470 0.05483 0.05531 Eigenvalues --- 0.07305 0.08673 0.12893 0.14895 0.15406 Eigenvalues --- 0.15515 0.15811 0.15954 0.15983 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16048 0.16139 Eigenvalues --- 0.16599 0.16763 0.19955 0.21140 0.21994 Eigenvalues --- 0.22007 0.22183 0.22360 0.22536 0.22728 Eigenvalues --- 0.23481 0.23692 0.24284 0.24425 0.24751 Eigenvalues --- 0.24805 0.24921 0.24996 0.25189 0.25404 Eigenvalues --- 0.26926 0.27576 0.27978 0.28455 0.28491 Eigenvalues --- 0.28540 0.31599 0.33105 0.33815 0.33872 Eigenvalues --- 0.34086 0.34123 0.34129 0.34133 0.34134 Eigenvalues --- 0.34134 0.34143 0.34150 0.34546 0.35216 Eigenvalues --- 0.35244 0.35245 0.35246 0.35252 0.35273 Eigenvalues --- 0.35279 0.35325 0.35349 0.35906 0.37504 Eigenvalues --- 0.39339 0.40670 0.41105 0.41455 0.41665 Eigenvalues --- 0.41955 0.42212 0.44458 0.45012 0.45176 Eigenvalues --- 0.45391 0.45561 0.45649 0.45937 0.46263 Eigenvalues --- 0.46300 0.46444 0.46637 0.46656 0.51853 Eigenvalues --- 0.53545 0.53965 0.54630 0.57170 0.61115 Eigenvalues --- 0.72450 0.75807 0.804251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.18547. Iteration 1 RMS(Cart)= 0.08188328 RMS(Int)= 0.00258846 Iteration 2 RMS(Cart)= 0.00368162 RMS(Int)= 0.00012091 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00012068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64029 -0.00107 0.00006 0.00223 0.00232 2.64262 R2 2.64751 -0.00209 0.00053 -0.00135 -0.00072 2.64679 R3 2.92149 -0.00463 -0.00064 -0.01244 -0.01308 2.90842 R4 2.65503 -0.00047 0.00033 0.00372 0.00399 2.65903 R5 2.05342 0.00009 -0.00009 -0.00041 -0.00049 2.05293 R6 2.65719 -0.00052 -0.00028 -0.00012 -0.00034 2.65685 R7 2.04889 0.00172 0.00004 0.00309 0.00313 2.05202 R8 2.68691 0.00117 -0.00043 0.00019 -0.00068 2.68623 R9 2.76105 -0.00607 0.00257 0.01086 0.01316 2.77422 R10 2.67696 0.00121 -0.00009 0.00014 0.00001 2.67698 R11 2.77860 -0.00386 0.00238 0.01075 0.01313 2.79173 R12 2.54206 -0.00401 0.00154 0.00792 0.00938 2.55144 R13 1.88491 -0.00038 0.00061 0.00027 0.00118 1.88609 R14 3.27603 0.00038 -0.00309 0.01126 0.00853 3.28455 R15 2.07844 0.00029 0.00029 0.00544 0.00572 2.08417 R16 2.41793 0.00115 -0.00094 -0.00671 -0.00765 2.41028 R17 2.64137 -0.00165 -0.00076 -0.01389 -0.01465 2.62672 R18 2.68423 -0.00288 0.00018 0.00031 0.00049 2.68471 R19 2.65681 -0.00096 0.00019 -0.00428 -0.00409 2.65273 R20 2.63937 0.00090 -0.00013 0.00464 0.00451 2.64388 R21 2.56239 -0.00480 0.00164 -0.00053 0.00112 2.56351 R22 2.62851 0.00006 -0.00010 -0.00084 -0.00094 2.62758 R23 2.05333 0.00022 0.00007 0.00226 0.00233 2.05566 R24 2.63134 -0.00007 0.00008 -0.00049 -0.00041 2.63093 R25 2.05043 0.00013 -0.00012 -0.00068 -0.00080 2.04963 R26 2.64874 0.00038 -0.00005 0.00053 0.00048 2.64923 R27 2.05236 0.00014 -0.00005 -0.00040 -0.00045 2.05191 R28 2.05386 -0.00005 0.00002 0.00039 0.00041 2.05427 R29 1.86082 0.00048 -0.00040 -0.00080 -0.00120 1.85962 R30 2.07386 0.00013 0.00003 -0.00276 -0.00273 2.07113 R31 2.44313 0.00016 -0.00012 0.00285 0.00277 2.44589 R32 2.65124 0.00365 -0.00062 0.00636 0.00573 2.65697 R33 2.65148 -0.00104 -0.00016 0.00004 -0.00011 2.65136 R34 2.67058 0.00077 -0.00039 -0.00278 -0.00316 2.66742 R35 2.63545 -0.00096 0.00093 0.00329 0.00421 2.63966 R36 2.05260 0.00040 -0.00019 -0.00254 -0.00272 2.04988 R37 2.63307 0.00045 -0.00083 0.00079 -0.00004 2.63304 R38 2.58347 -0.00645 0.00270 0.00688 0.00958 2.59305 R39 2.63880 0.00080 -0.00113 -0.00636 -0.00750 2.63130 R40 2.05208 -0.00003 0.00000 -0.00018 -0.00018 2.05190 R41 2.63835 -0.00136 0.00107 0.00162 0.00269 2.64104 R42 2.05025 0.00023 -0.00011 -0.00041 -0.00051 2.04974 R43 2.05325 -0.00010 0.00006 0.00048 0.00053 2.05378 R44 2.94365 -0.00451 -0.00124 -0.02806 -0.02929 2.91435 R45 2.93152 -0.00215 0.00047 -0.00316 -0.00268 2.92884 R46 2.93002 -0.00171 0.00030 -0.00188 -0.00158 2.92844 R47 2.06316 0.00232 0.00040 0.00613 0.00653 2.06968 R48 2.06901 0.00016 0.00007 0.00172 0.00179 2.07080 R49 2.07056 0.00024 0.00022 0.00207 0.00229 2.07284 R50 2.07084 -0.00005 -0.00011 0.00009 -0.00002 2.07081 R51 2.07236 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1.88302 A88 1.87358 0.00111 -0.00074 0.00494 0.00412 1.87770 A89 1.88220 -0.00258 0.00193 0.01349 0.01542 1.89762 D1 -0.02927 0.00026 -0.00306 0.00933 0.00628 -0.02300 D2 3.11571 -0.00050 -0.00230 0.00211 -0.00019 3.11552 D3 -3.11000 0.00049 0.00238 0.00575 0.00819 -3.10182 D4 0.03498 -0.00027 0.00314 -0.00147 0.00172 0.03670 D5 0.02981 0.00008 0.00211 -0.00891 -0.00681 0.02299 D6 -3.09331 -0.00058 0.00381 -0.01804 -0.01422 -3.10753 D7 3.10762 0.00032 -0.00352 -0.00364 -0.00713 3.10050 D8 -0.01550 -0.00034 -0.00182 -0.01277 -0.01453 -0.03003 D9 -2.94798 -0.00026 0.01230 -0.05469 -0.04222 -2.99020 D10 -0.85009 0.00044 0.01049 -0.06308 -0.05264 -0.90273 D11 1.23977 -0.00036 0.01437 -0.04123 -0.02695 1.21283 D12 0.25997 -0.00040 0.01818 -0.05982 -0.04149 0.21848 D13 2.35786 0.00031 0.01637 -0.06822 -0.05191 2.30595 D14 -1.83546 -0.00049 0.02025 -0.04637 -0.02621 -1.86167 D15 0.01257 -0.00067 0.00246 -0.00387 -0.00141 0.01117 D16 -3.10865 -0.00168 0.00396 -0.00523 -0.00127 -3.10991 D17 -3.13232 0.00008 0.00172 0.00317 0.00491 -3.12742 D18 0.02964 -0.00094 0.00322 0.00181 0.00505 0.03469 D19 -0.01301 0.00003 -0.00052 0.00290 0.00237 -0.01064 D20 3.14115 -0.00064 0.00051 -0.00109 -0.00061 3.14054 D21 3.11067 0.00065 -0.00219 0.01157 0.00942 3.12009 D22 -0.01835 -0.00002 -0.00116 0.00758 0.00644 -0.01191 D23 0.00583 0.00068 -0.00069 -0.00281 -0.00350 0.00233 D24 3.12801 0.00223 -0.00302 0.01538 0.01235 3.14036 D25 3.12644 0.00170 -0.00222 -0.00136 -0.00355 3.12289 D26 -0.03456 0.00325 -0.00455 0.01683 0.01230 -0.02226 D27 0.07725 0.00034 0.00531 0.05496 0.06029 0.13754 D28 -3.13287 0.00432 -0.00341 0.07064 0.06720 -3.06566 D29 -3.04362 -0.00068 0.00682 0.05359 0.06041 -2.98321 D30 0.02944 0.00330 -0.00189 0.06926 0.06733 0.09677 D31 -0.00565 -0.00038 -0.00023 0.00324 0.00302 -0.00264 D32 -3.12786 -0.00193 0.00209 -0.01489 -0.01280 -3.14067 D33 3.12237 0.00032 -0.00134 0.00765 0.00632 3.12869 D34 0.00016 -0.00123 0.00099 -0.01047 -0.00950 -0.00934 D35 -0.01526 0.00055 -0.00013 0.00201 0.00189 -0.01336 D36 3.12925 0.00049 0.00005 -0.00059 -0.00054 3.12871 D37 3.13970 -0.00014 0.00096 -0.00227 -0.00131 3.13839 D38 0.00102 -0.00020 0.00114 -0.00487 -0.00374 -0.00272 D39 -0.06211 0.00433 -0.01168 -0.00268 -0.01430 -0.07641 D40 3.05967 0.00591 -0.01406 0.01596 0.00189 3.06156 D41 3.14085 0.00016 -0.00031 -0.00258 -0.00290 3.13795 D42 0.00240 0.00010 -0.00012 -0.00541 -0.00553 -0.00313 D43 -3.12438 0.00008 0.00033 0.00093 0.00127 -3.12311 D44 0.02248 0.00001 0.00082 0.00127 0.00209 0.02457 D45 -3.13957 -0.00003 0.00026 0.00007 0.00034 -3.13923 D46 0.00343 -0.00005 0.00048 0.00054 0.00103 0.00446 D47 -0.00268 0.00004 -0.00018 -0.00028 -0.00047 -0.00316 D48 3.14031 0.00001 0.00004 0.00018 0.00023 3.14054 D49 3.13803 0.00004 -0.00036 0.00009 -0.00026 3.13778 D50 0.00020 -0.00001 -0.00003 -0.00010 -0.00012 0.00008 D51 0.00197 -0.00002 0.00015 0.00041 0.00057 0.00253 D52 -3.13587 -0.00007 0.00048 0.00023 0.00070 -3.13517 D53 0.00118 -0.00002 0.00008 0.00033 0.00042 0.00160 D54 -3.14093 -0.00001 0.00008 0.00010 0.00018 -3.14075 D55 3.14137 0.00000 -0.00015 -0.00012 -0.00027 3.14111 D56 -0.00074 0.00001 -0.00015 -0.00036 -0.00050 -0.00124 D57 0.00025 0.00000 0.00053 -0.00196 -0.00142 -0.00117 D58 -3.13995 -0.00002 0.00076 -0.00150 -0.00074 -3.14069 D59 0.00023 -0.00001 -0.00002 -0.00059 -0.00061 -0.00038 D60 -3.13982 -0.00003 0.00012 -0.00041 -0.00029 -3.14011 D61 3.13809 0.00003 -0.00034 -0.00043 -0.00077 3.13733 D62 -0.00196 0.00002 -0.00020 -0.00025 -0.00045 -0.00241 D63 0.00107 -0.00002 0.00006 -0.00052 -0.00046 0.00061 D64 3.14062 0.00002 -0.00003 0.00045 0.00041 3.14103 D65 -3.13999 -0.00003 0.00006 -0.00028 -0.00022 -3.14020 D66 -0.00044 0.00001 -0.00004 0.00069 0.00066 0.00022 D67 -0.00179 0.00004 -0.00009 0.00065 0.00055 -0.00123 D68 -3.14133 -0.00001 0.00000 -0.00033 -0.00032 3.14153 D69 3.13826 0.00005 -0.00023 0.00046 0.00023 3.13849 D70 -0.00129 0.00001 -0.00014 -0.00051 -0.00065 -0.00193 D71 -3.05498 -0.00180 -0.00082 -0.04710 -0.04793 -3.10291 D72 0.01593 0.00223 -0.00977 -0.03075 -0.04051 -0.02458 D73 0.78701 -0.00252 0.03428 -0.02561 0.00867 0.79568 D74 -2.42881 -0.00201 0.03002 -0.02135 0.00866 -2.42015 D75 3.10250 0.00022 -0.00153 -0.00614 -0.00767 3.09483 D76 0.01703 -0.00020 -0.00083 -0.02565 -0.02642 -0.00939 D77 0.03693 -0.00040 0.00279 -0.01108 -0.00831 0.02862 D78 -3.04854 -0.00083 0.00349 -0.03059 -0.02706 -3.07560 D79 -3.11792 0.00017 0.00000 0.00671 0.00678 -3.11114 D80 0.07795 -0.00066 0.00590 0.02894 0.03483 0.11278 D81 -0.04694 0.00057 -0.00416 0.01053 0.00639 -0.04056 D82 -3.13426 -0.00026 0.00174 0.03276 0.03444 -3.09982 D83 -0.00483 -0.00006 0.00005 0.00225 0.00230 -0.00253 D84 -3.12303 -0.00016 0.00018 -0.00584 -0.00568 -3.12870 D85 3.07942 0.00042 -0.00079 0.02194 0.02120 3.10062 D86 -0.03878 0.00032 -0.00066 0.01384 0.01322 -0.02556 D87 0.02478 -0.00028 0.00269 -0.00088 0.00180 0.02658 D88 -3.11632 -0.00041 0.00290 0.00527 0.00818 -3.10813 D89 3.11263 0.00073 -0.00319 -0.02287 -0.02610 3.08653 D90 -0.02847 0.00061 -0.00298 -0.01672 -0.01972 -0.04819 D91 -0.03327 0.00015 -0.00499 0.02626 0.02127 -0.01201 D92 -3.12098 -0.00076 0.00089 0.04837 0.04927 -3.07171 D93 -0.01794 0.00034 -0.00156 0.00747 0.00592 -0.01202 D94 3.14080 0.00009 -0.00142 -0.00929 -0.01074 3.13007 D95 3.10020 0.00044 -0.00169 0.01559 0.01392 3.11412 D96 -0.02424 0.00018 -0.00155 -0.00118 -0.00273 -0.02697 D97 0.00786 -0.00018 0.00019 -0.00810 -0.00794 -0.00008 D98 3.13238 0.00008 0.00005 0.00861 0.00864 3.14102 D99 -3.13424 -0.00006 -0.00003 -0.01440 -0.01445 3.13450 D100 -0.00972 0.00020 -0.00017 0.00231 0.00213 -0.00759 D101 0.60284 0.00078 0.05662 0.06038 0.11692 0.71976 D102 2.67344 0.00120 0.05316 0.05340 0.10674 2.78017 D103 -1.53197 0.00150 0.05371 0.05898 0.11274 -1.41923 D104 -1.52860 0.00062 0.05549 0.06234 0.11764 -1.41095 D105 0.54200 0.00103 0.05203 0.05536 0.10746 0.64946 D106 2.61978 0.00134 0.05259 0.06094 0.11346 2.73324 D107 2.69989 0.00097 0.05422 0.04283 0.09693 2.79681 D108 -1.51270 0.00139 0.05075 0.03585 0.08674 -1.42595 D109 0.56508 0.00169 0.05131 0.04143 0.09275 0.65783 D110 3.09019 0.00102 0.00379 0.07498 0.07886 -3.11414 D111 -1.11387 0.00126 0.00304 0.07798 0.08111 -1.03276 D112 0.99349 0.00144 0.00295 0.07625 0.07930 1.07279 D113 -1.02791 -0.00156 0.00127 0.04729 0.04855 -0.97936 D114 1.05122 -0.00131 0.00052 0.05029 0.05080 1.10202 D115 -3.12460 -0.00113 0.00044 0.04855 0.04899 -3.07562 D116 1.01211 -0.00001 0.00135 0.06194 0.06321 1.07531 D117 3.09124 0.00024 0.00060 0.06494 0.06546 -3.12649 D118 -1.08458 0.00042 0.00052 0.06321 0.06364 -1.02094 D119 -3.13673 -0.00112 -0.00871 -0.07861 -0.08730 3.05915 D120 -1.03507 -0.00143 -0.00757 -0.07776 -0.08537 -1.12044 D121 1.05895 -0.00138 -0.00884 -0.08444 -0.09326 0.96569 D122 0.99255 0.00170 -0.00505 -0.04439 -0.04936 0.94319 D123 3.09421 0.00139 -0.00391 -0.04354 -0.04743 3.04678 D124 -1.09496 0.00144 -0.00518 -0.05022 -0.05532 -1.15027 D125 -1.03536 -0.00037 -0.00393 -0.05755 -0.06153 -1.09689 D126 1.06630 -0.00068 -0.00280 -0.05670 -0.05959 1.00670 D127 -3.12287 -0.00063 -0.00407 -0.06338 -0.06748 3.09284 Item Value Threshold Converged? Maximum Force 0.007050 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.411509 0.001800 NO RMS Displacement 0.081500 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030384 3.243875 0.013081 2 6 0 -1.162592 2.514311 0.002924 3 6 0 1.212567 2.492813 0.003729 4 6 0 -1.191340 1.108252 -0.042865 5 6 0 1.252561 1.088165 -0.041539 6 6 0 0.027542 0.377238 -0.067130 7 1 0 -2.116237 3.033723 0.033873 8 1 0 2.166017 3.010986 0.043336 9 8 0 0.015948 -0.972206 -0.109649 10 1 0 -0.940336 -1.250452 -0.044388 11 6 0 2.582072 0.444082 -0.046900 12 1 0 3.430223 1.148803 -0.027421 13 7 0 2.754503 -0.819420 -0.072321 14 6 0 3.999885 -1.436698 -0.081828 15 6 0 3.938692 -2.855073 -0.135010 16 6 0 5.258424 -0.816412 -0.038566 17 6 0 5.111333 -3.618073 -0.147844 18 6 0 6.421253 -1.578672 -0.050766 19 6 0 6.346739 -2.977508 -0.106083 20 1 0 5.325413 0.268313 0.008502 21 1 0 5.033406 -4.699084 -0.189584 22 1 0 7.387185 -1.083961 -0.015435 23 1 0 7.258410 -3.569536 -0.115488 24 8 0 2.736729 -3.482609 -0.176380 25 1 0 2.077449 -2.752253 -0.158366 26 6 0 -2.491134 0.427515 -0.090940 27 1 0 -3.373828 1.063668 -0.222722 28 7 0 -2.633626 -0.858387 -0.053571 29 6 0 -3.902252 -1.456950 -0.149341 30 6 0 -4.864158 -1.075884 -1.096994 31 6 0 -4.171612 -2.551754 0.699948 32 6 0 -6.087239 -1.745515 -1.179742 33 6 0 -5.398522 -3.207743 0.623945 34 6 0 -6.352188 -2.803749 -0.314421 35 1 0 -4.617748 -0.273229 -1.783805 36 1 0 -6.820046 -1.450467 -1.924686 37 1 0 -5.598843 -4.026758 1.306299 38 1 0 -7.305522 -3.323140 -0.364981 39 6 0 0.017796 4.779438 0.116124 40 6 0 1.422069 5.376967 -0.106107 41 1 0 1.949415 4.871289 -0.922026 42 1 0 1.322541 6.430220 -0.391718 43 1 0 2.040311 5.332304 0.798866 44 6 0 -0.917347 5.407742 -0.948231 45 1 0 -0.890893 6.500911 -0.876673 46 1 0 -0.597653 5.129148 -1.958900 47 1 0 -1.960528 5.097534 -0.835727 48 6 0 -0.457395 5.162779 1.540447 49 1 0 -0.405640 6.247611 1.697058 50 1 0 -1.491501 4.841880 1.711600 51 1 0 0.168067 4.682917 2.300671 52 8 0 -3.269985 -2.915421 1.668296 53 1 0 -2.500568 -2.318767 1.619462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1533084 0.0963161 0.0614359 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2516.3944990605 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1264.17487925 A.U. after 12 cycles Convg = 0.8537D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.011187679 RMS 0.002082782 Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.83D-01 RLast= 4.86D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00090 0.00237 0.00245 0.00262 0.00364 Eigenvalues --- 0.00648 0.01165 0.01225 0.01289 0.01317 Eigenvalues --- 0.01370 0.01532 0.01553 0.01848 0.01867 Eigenvalues --- 0.01928 0.01991 0.02031 0.02036 0.02066 Eigenvalues --- 0.02089 0.02090 0.02099 0.02102 0.02110 Eigenvalues --- 0.02123 0.02127 0.02132 0.02145 0.02145 Eigenvalues --- 0.02146 0.02150 0.02152 0.02157 0.02158 Eigenvalues --- 0.02159 0.02160 0.02351 0.02954 0.03343 Eigenvalues --- 0.03397 0.05016 0.05190 0.05229 0.05251 Eigenvalues --- 0.05400 0.05467 0.05512 0.05634 0.05650 Eigenvalues --- 0.07013 0.08590 0.14864 0.15287 0.15407 Eigenvalues --- 0.15638 0.15847 0.15952 0.15991 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16128 0.16423 Eigenvalues --- 0.16496 0.16776 0.19724 0.21986 0.21999 Eigenvalues --- 0.22046 0.22285 0.22472 0.22532 0.23377 Eigenvalues --- 0.23640 0.24207 0.24420 0.24636 0.24773 Eigenvalues --- 0.24909 0.24988 0.25102 0.25332 0.26678 Eigenvalues --- 0.27089 0.27576 0.28304 0.28370 0.28523 Eigenvalues --- 0.29592 0.31730 0.32901 0.33828 0.33950 Eigenvalues --- 0.34090 0.34121 0.34129 0.34134 0.34134 Eigenvalues --- 0.34137 0.34141 0.34184 0.34761 0.35209 Eigenvalues --- 0.35245 0.35246 0.35246 0.35268 0.35279 Eigenvalues --- 0.35307 0.35345 0.35452 0.36622 0.37038 Eigenvalues --- 0.39232 0.40294 0.40957 0.41543 0.41748 Eigenvalues --- 0.42025 0.42112 0.44002 0.45079 0.45331 Eigenvalues --- 0.45377 0.45476 0.45643 0.45880 0.46204 Eigenvalues --- 0.46307 0.46418 0.46637 0.46657 0.51178 Eigenvalues --- 0.52946 0.53886 0.54246 0.55555 0.58409 Eigenvalues --- 0.63345 0.75417 0.772081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.43793. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.08316956 RMS(Int)= 0.00280001 Iteration 2 RMS(Cart)= 0.00407837 RMS(Int)= 0.00003243 Iteration 3 RMS(Cart)= 0.00001424 RMS(Int)= 0.00003070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64262 -0.00285 -0.00102 -0.00295 -0.00397 2.63865 R2 2.64679 -0.00002 0.00032 -0.00028 0.00003 2.64682 R3 2.90842 0.00064 0.00573 -0.00507 0.00066 2.90907 R4 2.65903 -0.00268 -0.00175 0.00009 -0.00165 2.65738 R5 2.05293 0.00073 0.00022 0.00081 0.00102 2.05395 R6 2.65685 -0.00111 0.00015 -0.00048 -0.00034 2.65652 R7 2.05202 -0.00053 -0.00137 0.00031 -0.00106 2.05096 R8 2.68623 0.00137 0.00030 0.00211 0.00246 2.68869 R9 2.77422 -0.01119 -0.00576 -0.01149 -0.01722 2.75700 R10 2.67698 0.00104 -0.00001 0.00166 0.00166 2.67863 R11 2.79173 -0.00766 -0.00575 -0.00765 -0.01340 2.77833 R12 2.55144 -0.00689 -0.00411 -0.00546 -0.00955 2.54188 R13 1.88609 -0.00131 -0.00052 0.00127 0.00071 1.88680 R14 3.28455 -0.00017 -0.00373 0.00680 0.00302 3.28757 R15 2.08417 -0.00207 -0.00251 0.00033 -0.00218 2.08198 R16 2.41028 0.00751 0.00335 0.00106 0.00441 2.41470 R17 2.62672 0.00648 0.00642 -0.00106 0.00536 2.63207 R18 2.68471 -0.00467 -0.00021 -0.00208 -0.00229 2.68242 R19 2.65273 0.00224 0.00179 -0.00040 0.00139 2.65412 R20 2.64388 -0.00089 -0.00198 0.00191 -0.00007 2.64381 R21 2.56351 -0.00442 -0.00049 -0.00520 -0.00569 2.55781 R22 2.62758 0.00010 0.00041 -0.00048 -0.00007 2.62750 R23 2.05566 -0.00103 -0.00102 0.00032 -0.00070 2.05496 R24 2.63093 -0.00005 0.00018 -0.00027 -0.00009 2.63084 R25 2.04963 0.00045 0.00035 0.00009 0.00044 2.05008 R26 2.64923 0.00014 -0.00021 0.00072 0.00051 2.64974 R27 2.05191 0.00043 0.00020 0.00025 0.00044 2.05235 R28 2.05427 -0.00029 -0.00018 -0.00010 -0.00028 2.05399 R29 1.85962 0.00064 0.00053 0.00161 0.00214 1.86176 R30 2.07113 0.00111 0.00120 0.00105 0.00224 2.07337 R31 2.44589 -0.00322 -0.00121 -0.00018 -0.00140 2.44449 R32 2.65697 0.00177 -0.00251 0.00463 0.00212 2.65909 R33 2.65136 -0.00088 0.00005 -0.00246 -0.00241 2.64895 R34 2.66742 0.00095 0.00138 0.00028 0.00168 2.66910 R35 2.63966 -0.00278 -0.00184 -0.00022 -0.00208 2.63758 R36 2.04988 0.00138 0.00119 0.00121 0.00241 2.05228 R37 2.63304 -0.00050 0.00002 -0.00012 -0.00008 2.63295 R38 2.59305 -0.01060 -0.00420 -0.00769 -0.01189 2.58116 R39 2.63130 0.00416 0.00329 0.00035 0.00362 2.63492 R40 2.05190 0.00008 0.00008 -0.00003 0.00004 2.05194 R41 2.64104 -0.00210 -0.00118 0.00005 -0.00113 2.63991 R42 2.04974 0.00048 0.00022 0.00026 0.00048 2.05022 R43 2.05378 -0.00036 -0.00023 -0.00010 -0.00033 2.05345 R44 2.91435 0.00448 0.01283 -0.01065 0.00217 2.91653 R45 2.92884 -0.00234 0.00117 -0.00750 -0.00633 2.92251 R46 2.92844 -0.00103 0.00069 -0.00256 -0.00187 2.92657 R47 2.06968 -0.00033 -0.00286 0.00236 -0.00050 2.06918 R48 2.07080 -0.00047 -0.00078 0.00136 0.00058 2.07138 R49 2.07284 -0.00082 -0.00100 0.00016 -0.00084 2.07200 R50 2.07081 -0.00004 0.00001 0.00029 0.00030 2.07111 R51 2.07119 0.00018 0.00051 -0.00027 0.00024 2.07143 R52 2.06760 0.00098 -0.00017 0.00239 0.00222 2.06982 R53 2.07359 -0.00013 -0.00042 0.00035 -0.00007 2.07352 R54 2.07151 -0.00006 -0.00060 0.00010 -0.00049 2.07102 R55 2.06958 0.00025 0.00084 -0.00045 0.00039 2.06997 R56 1.84225 -0.00219 0.00082 -0.00187 -0.00105 1.84120 A1 2.02666 0.00001 -0.00335 0.00276 -0.00070 2.02596 A2 2.11067 -0.00272 -0.00731 0.00127 -0.00617 2.10450 A3 2.14404 0.00272 0.01069 -0.00246 0.00811 2.15216 A4 2.14003 0.00013 0.00260 -0.00174 0.00090 2.14093 A5 2.09350 -0.00013 -0.00068 -0.00064 -0.00133 2.09217 A6 2.04965 0.00000 -0.00192 0.00237 0.00044 2.05008 A7 2.16514 0.00061 0.00150 -0.00004 0.00146 2.16660 A8 2.07713 0.00094 0.00405 -0.00027 0.00377 2.08090 A9 2.04086 -0.00154 -0.00559 0.00040 -0.00520 2.03567 A10 2.09084 0.00144 0.00083 0.00092 0.00169 2.09253 A11 2.07432 -0.00288 -0.00214 -0.00196 -0.00419 2.07012 A12 2.11784 0.00145 0.00131 0.00119 0.00262 2.12047 A13 2.06846 -0.00027 0.00084 -0.00100 -0.00015 2.06831 A14 2.05025 -0.00309 -0.00357 -0.00052 -0.00410 2.04616 A15 2.16443 0.00336 0.00272 0.00154 0.00425 2.16868 A16 2.07500 -0.00191 -0.00249 -0.00048 -0.00298 2.07202 A17 2.10268 0.00222 0.00227 0.00179 0.00418 2.10686 A18 2.10550 -0.00030 0.00015 -0.00128 -0.00119 2.10431 A19 1.85960 0.00416 -0.00003 0.01224 0.01226 1.87186 A20 1.99702 -0.00348 -0.00473 -0.00212 -0.00685 1.99017 A21 2.15751 0.00339 0.00419 0.00204 0.00623 2.16374 A22 2.12865 0.00009 0.00055 0.00008 0.00062 2.12927 A23 2.16661 0.00613 0.00813 -0.00088 0.00725 2.17386 A24 1.98780 -0.00820 -0.00690 -0.00609 -0.01299 1.97481 A25 2.22286 0.00759 0.00716 0.00343 0.01058 2.23345 A26 2.07251 0.00060 -0.00025 0.00266 0.00241 2.07492 A27 2.10448 0.00053 0.00056 -0.00219 -0.00163 2.10285 A28 2.09572 -0.00504 -0.00274 -0.00288 -0.00561 2.09011 A29 2.08298 0.00451 0.00218 0.00507 0.00725 2.09023 A30 2.10281 -0.00019 0.00014 -0.00045 -0.00031 2.10250 A31 2.09112 0.00076 0.00222 -0.00078 0.00144 2.09257 A32 2.08925 -0.00057 -0.00236 0.00123 -0.00113 2.08812 A33 2.08581 -0.00026 -0.00057 0.00020 -0.00037 2.08544 A34 2.07565 -0.00024 0.00124 -0.00229 -0.00106 2.07459 A35 2.12173 0.00050 -0.00067 0.00210 0.00143 2.12316 A36 2.09775 -0.00155 -0.00155 -0.00110 -0.00266 2.09509 A37 2.08737 0.00128 0.00184 0.00074 0.00258 2.08995 A38 2.09807 0.00027 -0.00028 0.00036 0.00008 2.09814 A39 2.10301 0.00086 0.00168 0.00088 0.00256 2.10557 A40 2.08673 -0.00035 -0.00131 0.00033 -0.00098 2.08575 A41 2.09345 -0.00051 -0.00037 -0.00121 -0.00158 2.09186 A42 1.82319 0.00202 0.00182 0.00832 0.01014 1.83333 A43 2.03517 0.00009 0.00063 -0.00065 -0.00012 2.03505 A44 2.16183 -0.00413 -0.00481 -0.00096 -0.00574 2.15608 A45 2.08457 0.00416 0.00400 0.00066 0.00455 2.08912 A46 2.11802 -0.00196 0.00247 -0.01608 -0.01361 2.10441 A47 2.15194 0.00142 0.00467 -0.00768 -0.00303 2.14891 A48 2.05036 -0.00214 -0.00600 0.00542 -0.00059 2.04977 A49 2.07855 0.00075 0.00132 0.00266 0.00400 2.08255 A50 2.10611 -0.00071 -0.00192 -0.00049 -0.00239 2.10372 A51 2.06335 0.00189 0.00344 -0.00094 0.00253 2.06588 A52 2.11310 -0.00118 -0.00186 0.00159 -0.00025 2.11285 A53 2.09483 0.00055 0.00080 -0.00215 -0.00139 2.09344 A54 2.09991 0.00293 0.00056 0.00676 0.00722 2.10714 A55 2.08553 -0.00334 -0.00064 -0.00338 -0.00412 2.08142 A56 2.08763 0.00004 0.00050 -0.00088 -0.00040 2.08723 A57 2.09591 -0.00057 -0.00039 -0.00091 -0.00128 2.09463 A58 2.09954 0.00053 -0.00017 0.00179 0.00163 2.10117 A59 2.09601 -0.00126 -0.00234 0.00023 -0.00209 2.09391 A60 2.07579 -0.00026 -0.00026 -0.00090 -0.00117 2.07462 A61 2.11137 0.00152 0.00261 0.00069 0.00328 2.11466 A62 2.10262 0.00064 0.00152 0.00080 0.00233 2.10495 A63 2.09578 0.00004 -0.00138 0.00127 -0.00009 2.09569 A64 2.08478 -0.00068 -0.00019 -0.00208 -0.00226 2.08253 A65 1.94924 0.00096 0.01427 -0.00064 0.01363 1.96287 A66 1.94274 -0.00225 -0.00666 -0.00892 -0.01557 1.92717 A67 1.88689 0.00107 0.00122 0.00600 0.00720 1.89409 A68 1.86855 0.00200 -0.00037 0.00773 0.00740 1.87595 A69 1.89211 -0.00053 -0.00232 -0.00097 -0.00326 1.88886 A70 1.92399 -0.00127 -0.00650 -0.00321 -0.00968 1.91431 A71 1.94646 0.00181 0.01542 -0.00967 0.00579 1.95225 A72 1.90419 0.00220 0.00646 0.00225 0.00876 1.91296 A73 1.95903 -0.00013 -0.00177 -0.00610 -0.00788 1.95115 A74 1.86851 -0.00132 -0.00758 0.01403 0.00653 1.87504 A75 1.90122 -0.00141 -0.00913 0.00078 -0.00836 1.89286 A76 1.88111 -0.00130 -0.00463 0.00000 -0.00462 1.87649 A77 1.92303 -0.00026 -0.00255 0.00195 -0.00061 1.92242 A78 1.93287 0.00023 0.00193 -0.00028 0.00165 1.93453 A79 1.97113 -0.00130 0.00185 -0.00936 -0.00752 1.96361 A80 1.88256 0.00032 -0.00046 0.00329 0.00283 1.88539 A81 1.87458 0.00048 0.00059 0.00132 0.00189 1.87648 A82 1.87638 0.00063 -0.00146 0.00367 0.00222 1.87860 A83 1.94043 -0.00115 -0.00527 -0.00026 -0.00554 1.93489 A84 1.93945 0.00107 0.00681 -0.00245 0.00437 1.94382 A85 1.93318 -0.00040 0.00179 -0.00230 -0.00049 1.93268 A86 1.88770 -0.00031 -0.00145 -0.00010 -0.00157 1.88613 A87 1.88302 0.00075 -0.00026 0.00194 0.00168 1.88470 A88 1.87770 0.00007 -0.00180 0.00345 0.00168 1.87938 A89 1.89762 -0.00605 -0.00675 -0.00456 -0.01131 1.88631 D1 -0.02300 0.00024 -0.00275 0.02094 0.01816 -0.00483 D2 3.11552 0.00007 0.00008 0.01817 0.01822 3.13373 D3 -3.10182 -0.00011 -0.00359 -0.00621 -0.00969 -3.11150 D4 0.03670 -0.00027 -0.00075 -0.00897 -0.00963 0.02706 D5 0.02299 -0.00007 0.00298 -0.01929 -0.01631 0.00669 D6 -3.10753 -0.00019 0.00623 -0.02814 -0.02196 -3.12949 D7 3.10050 0.00007 0.00312 0.00858 0.01180 3.11230 D8 -0.03003 -0.00006 0.00636 -0.00027 0.00615 -0.02388 D9 -2.99020 0.00027 0.01849 0.08200 0.10051 -2.88969 D10 -0.90273 0.00193 0.02305 0.08533 0.10839 -0.79434 D11 1.21283 -0.00034 0.01180 0.07975 0.09155 1.30438 D12 0.21848 0.00002 0.01817 0.05278 0.07096 0.28944 D13 2.30595 0.00168 0.02273 0.05611 0.07884 2.38479 D14 -1.86167 -0.00059 0.01148 0.05054 0.06199 -1.79968 D15 0.01117 -0.00035 0.00062 -0.01051 -0.00988 0.00129 D16 -3.10991 -0.00109 0.00055 -0.01890 -0.01832 -3.12824 D17 -3.12742 -0.00019 -0.00215 -0.00780 -0.00993 -3.13734 D18 0.03469 -0.00093 -0.00221 -0.01619 -0.01837 0.01631 D19 -0.01064 0.00003 -0.00104 0.00687 0.00585 -0.00479 D20 3.14054 -0.00028 0.00027 0.00458 0.00487 -3.13777 D21 3.12009 0.00017 -0.00413 0.01555 0.01143 3.13152 D22 -0.01191 -0.00014 -0.00282 0.01326 0.01044 -0.00147 D23 0.00233 0.00030 0.00153 -0.00301 -0.00149 0.00084 D24 3.14036 0.00087 -0.00541 0.00759 0.00218 -3.14065 D25 3.12289 0.00100 0.00156 0.00555 0.00712 3.13001 D26 -0.02226 0.00157 -0.00539 0.01615 0.01079 -0.01148 D27 0.13754 -0.00091 -0.02640 0.02874 0.00232 0.13987 D28 -3.06566 0.00172 -0.02943 0.01066 -0.01875 -3.08442 D29 -2.98321 -0.00166 -0.02646 0.02022 -0.00625 -2.98946 D30 0.09677 0.00097 -0.02949 0.00215 -0.02733 0.06944 D31 -0.00264 -0.00014 -0.00132 0.00477 0.00343 0.00079 D32 -3.14067 -0.00071 0.00561 -0.00586 -0.00024 -3.14091 D33 3.12869 0.00016 -0.00277 0.00721 0.00444 3.13313 D34 -0.00934 -0.00042 0.00416 -0.00342 0.00077 -0.00857 D35 -0.01336 0.00031 -0.00083 -0.02603 -0.02686 -0.04022 D36 3.12871 0.00033 0.00024 -0.02855 -0.02831 3.10040 D37 3.13839 0.00001 0.00057 -0.02844 -0.02788 3.11052 D38 -0.00272 0.00003 0.00164 -0.03096 -0.02932 -0.03204 D39 -0.07641 0.00289 0.00626 0.01888 0.02512 -0.05129 D40 3.06156 0.00346 -0.00083 0.02967 0.02885 3.09041 D41 3.13795 0.00030 0.00127 0.00038 0.00165 3.13960 D42 -0.00313 0.00033 0.00242 -0.00232 0.00009 -0.00304 D43 -3.12311 0.00018 -0.00055 -0.00080 -0.00136 -3.12447 D44 0.02457 0.00009 -0.00092 -0.00183 -0.00275 0.02182 D45 -3.13923 -0.00005 -0.00015 -0.00216 -0.00230 -3.14153 D46 0.00446 -0.00008 -0.00045 -0.00410 -0.00455 -0.00008 D47 -0.00316 0.00006 0.00021 -0.00122 -0.00101 -0.00417 D48 3.14054 0.00003 -0.00010 -0.00316 -0.00326 3.13728 D49 3.13778 0.00003 0.00011 0.00188 0.00200 3.13978 D50 0.00008 -0.00001 0.00005 0.00084 0.00090 0.00098 D51 0.00253 -0.00004 -0.00025 0.00084 0.00059 0.00312 D52 -3.13517 -0.00007 -0.00031 -0.00021 -0.00051 -3.13568 D53 0.00160 -0.00003 -0.00018 0.00082 0.00064 0.00224 D54 -3.14075 -0.00001 -0.00008 -0.00034 -0.00042 -3.14117 D55 3.14111 -0.00002 0.00012 0.00274 0.00287 -3.13921 D56 -0.00124 0.00000 0.00022 0.00158 0.00181 0.00057 D57 -0.00117 0.00005 0.00062 -0.00939 -0.00876 -0.00994 D58 -3.14069 0.00004 0.00032 -0.01130 -0.01098 3.13151 D59 -0.00038 -0.00001 0.00027 -0.00006 0.00021 -0.00018 D60 -3.14011 -0.00002 0.00013 -0.00036 -0.00023 -3.14034 D61 3.13733 0.00004 0.00034 0.00097 0.00131 3.13864 D62 -0.00241 0.00002 0.00020 0.00068 0.00087 -0.00153 D63 0.00061 -0.00001 0.00020 -0.00003 0.00017 0.00078 D64 3.14103 0.00002 -0.00018 -0.00041 -0.00059 3.14045 D65 -3.14020 -0.00003 0.00009 0.00116 0.00126 -3.13894 D66 0.00022 0.00000 -0.00029 0.00079 0.00050 0.00072 D67 -0.00123 0.00003 -0.00024 -0.00035 -0.00059 -0.00183 D68 3.14153 0.00000 0.00014 0.00003 0.00017 -3.14149 D69 3.13849 0.00004 -0.00010 -0.00005 -0.00015 3.13833 D70 -0.00193 0.00002 0.00028 0.00032 0.00061 -0.00132 D71 -3.10291 0.00033 0.02099 0.01583 0.03684 -3.06608 D72 -0.02458 0.00288 0.01774 -0.00276 0.01497 -0.00961 D73 0.79568 -0.00255 -0.00380 0.02522 0.02143 0.81711 D74 -2.42015 -0.00194 -0.00379 0.03164 0.02784 -2.39231 D75 3.09483 0.00038 0.00336 0.00381 0.00714 3.10198 D76 -0.00939 0.00032 0.01157 -0.00097 0.01057 0.00118 D77 0.02862 -0.00012 0.00364 -0.00282 0.00081 0.02943 D78 -3.07560 -0.00018 0.01185 -0.00759 0.00424 -3.07136 D79 -3.11114 -0.00026 -0.00297 -0.00088 -0.00385 -3.11499 D80 0.11278 -0.00199 -0.01525 -0.01810 -0.03342 0.07935 D81 -0.04056 0.00035 -0.00280 0.00480 0.00201 -0.03855 D82 -3.09982 -0.00137 -0.01508 -0.01243 -0.02757 -3.12739 D83 -0.00253 -0.00021 -0.00101 -0.00135 -0.00234 -0.00487 D84 -3.12870 -0.00003 0.00249 -0.00104 0.00147 -3.12724 D85 3.10062 -0.00009 -0.00928 0.00351 -0.00580 3.09482 D86 -0.02556 0.00009 -0.00579 0.00382 -0.00199 -0.02755 D87 0.02658 -0.00034 -0.00079 -0.00261 -0.00338 0.02321 D88 -3.10813 -0.00071 -0.00358 -0.00640 -0.00995 -3.11808 D89 3.08653 0.00167 0.01143 0.01495 0.02630 3.11282 D90 -0.04819 0.00130 0.00864 0.01116 0.01973 -0.02846 D91 -0.01201 -0.00019 -0.00931 -0.01543 -0.02472 -0.03672 D92 -3.07171 -0.00209 -0.02158 -0.03261 -0.05422 -3.12592 D93 -0.01202 0.00027 -0.00259 0.00367 0.00108 -0.01094 D94 3.13007 0.00045 0.00470 0.00302 0.00773 3.13780 D95 3.11412 0.00008 -0.00610 0.00333 -0.00277 3.11136 D96 -0.02697 0.00026 0.00120 0.00268 0.00388 -0.02310 D97 -0.00008 0.00000 0.00348 -0.00172 0.00174 0.00167 D98 3.14102 -0.00019 -0.00378 -0.00107 -0.00485 3.13617 D99 3.13450 0.00037 0.00633 0.00215 0.00845 -3.14024 D100 -0.00759 0.00018 -0.00093 0.00279 0.00186 -0.00573 D101 0.71976 0.00002 -0.05120 0.13798 0.08683 0.80659 D102 2.78017 0.00087 -0.04674 0.15087 0.10413 2.88431 D103 -1.41923 0.00062 -0.04937 0.14854 0.09919 -1.32004 D104 -1.41095 0.00089 -0.05152 0.14430 0.09280 -1.31816 D105 0.64946 0.00173 -0.04706 0.15719 0.11010 0.75956 D106 2.73324 0.00149 -0.04969 0.15486 0.10516 2.83840 D107 2.79681 0.00157 -0.04245 0.14437 0.10193 2.89875 D108 -1.42595 0.00242 -0.03799 0.15725 0.11923 -1.30672 D109 0.65783 0.00218 -0.04062 0.15493 0.11429 0.77212 D110 -3.11414 -0.00122 -0.03454 -0.01453 -0.04904 3.12001 D111 -1.03276 -0.00084 -0.03552 -0.00938 -0.04486 -1.07762 D112 1.07279 -0.00077 -0.03473 -0.01132 -0.04602 1.02677 D113 -0.97936 -0.00009 -0.02126 -0.01570 -0.03695 -1.01631 D114 1.10202 0.00029 -0.02225 -0.01054 -0.03278 1.06924 D115 -3.07562 0.00035 -0.02145 -0.01248 -0.03393 -3.10955 D116 1.07531 -0.00026 -0.02768 -0.01413 -0.04184 1.03347 D117 -3.12649 0.00013 -0.02866 -0.00897 -0.03767 3.11903 D118 -1.02094 0.00019 -0.02787 -0.01091 -0.03882 -1.05977 D119 3.05915 0.00172 0.03823 0.01046 0.04871 3.10786 D120 -1.12044 0.00127 0.03739 0.00850 0.04592 -1.07452 D121 0.96569 0.00180 0.04084 0.00972 0.05057 1.01626 D122 0.94319 0.00024 0.02162 0.00828 0.02988 0.97307 D123 3.04678 -0.00021 0.02077 0.00632 0.02709 3.07387 D124 -1.15027 0.00032 0.02422 0.00754 0.03174 -1.11853 D125 -1.09689 -0.00114 0.02694 0.00134 0.02826 -1.06863 D126 1.00670 -0.00159 0.02610 -0.00063 0.02547 1.03217 D127 3.09284 -0.00107 0.02955 0.00059 0.03012 3.12296 Item Value Threshold Converged? Maximum Force 0.011188 0.000450 NO RMS Force 0.002083 0.000300 NO Maximum Displacement 0.460724 0.001800 NO RMS Displacement 0.083444 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000130 3.229839 0.031457 2 6 0 -1.183489 2.488769 0.018832 3 6 0 1.189423 2.490976 0.002732 4 6 0 -1.198456 1.083339 -0.026020 5 6 0 1.245172 1.087112 -0.044615 6 6 0 0.027389 0.361839 -0.059020 7 1 0 -2.142463 2.999588 0.047032 8 1 0 2.139508 3.015260 0.022361 9 8 0 0.032335 -0.982535 -0.103173 10 1 0 -0.918462 -1.283790 -0.056917 11 6 0 2.578048 0.466949 -0.064828 12 1 0 3.409115 1.190075 -0.080465 13 7 0 2.778513 -0.795030 -0.063646 14 6 0 4.035175 -1.395308 -0.084935 15 6 0 3.975974 -2.813464 -0.100605 16 6 0 5.292146 -0.768699 -0.086883 17 6 0 5.150897 -3.572670 -0.122717 18 6 0 6.457629 -1.526638 -0.107629 19 6 0 6.384169 -2.926765 -0.126589 20 1 0 5.356714 0.316680 -0.069457 21 1 0 5.075040 -4.654801 -0.134723 22 1 0 7.423460 -1.029958 -0.107732 23 1 0 7.297171 -3.516320 -0.142680 24 8 0 2.773972 -3.435725 -0.093935 25 1 0 2.109746 -2.708556 -0.068445 26 6 0 -2.486620 0.398928 -0.052965 27 1 0 -3.375905 1.030210 -0.173229 28 7 0 -2.612459 -0.888348 -0.032844 29 6 0 -3.881014 -1.485438 -0.152270 30 6 0 -4.818138 -1.105451 -1.123017 31 6 0 -4.173033 -2.570271 0.703773 32 6 0 -6.043286 -1.766597 -1.223059 33 6 0 -5.401562 -3.220543 0.608152 34 6 0 -6.331925 -2.816932 -0.352619 35 1 0 -4.550821 -0.313143 -1.816006 36 1 0 -6.757539 -1.474089 -1.986821 37 1 0 -5.616208 -4.037425 1.289113 38 1 0 -7.284747 -3.334819 -0.421213 39 6 0 -0.039116 4.766159 0.120901 40 6 0 1.317292 5.412066 -0.232539 41 1 0 1.749598 4.980849 -1.141445 42 1 0 1.178376 6.484472 -0.411812 43 1 0 2.043634 5.305007 0.581823 44 6 0 -1.093971 5.336871 -0.855474 45 1 0 -1.133480 6.428985 -0.772340 46 1 0 -0.842695 5.084490 -1.892159 47 1 0 -2.100670 4.954438 -0.655500 48 6 0 -0.402047 5.165425 1.572542 49 1 0 -0.406960 6.256577 1.688058 50 1 0 -1.392037 4.789322 1.854568 51 1 0 0.324589 4.753558 2.281223 52 8 0 -3.287875 -2.954421 1.670512 53 1 0 -2.497975 -2.388479 1.599324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1542120 0.0959821 0.0614685 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2517.7092607154 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.17733196 A.U. after 12 cycles Convg = 0.6941D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.005374160 RMS 0.001196146 Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.07D+00 RLast= 4.39D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00116 0.00236 0.00246 0.00289 0.00393 Eigenvalues --- 0.00636 0.01165 0.01224 0.01299 0.01361 Eigenvalues --- 0.01375 0.01533 0.01561 0.01847 0.01881 Eigenvalues --- 0.01929 0.01982 0.02031 0.02034 0.02071 Eigenvalues --- 0.02074 0.02089 0.02099 0.02102 0.02111 Eigenvalues --- 0.02123 0.02129 0.02141 0.02145 0.02145 Eigenvalues --- 0.02147 0.02150 0.02152 0.02157 0.02158 Eigenvalues --- 0.02159 0.02161 0.02351 0.02468 0.03334 Eigenvalues --- 0.03408 0.04938 0.05192 0.05291 0.05327 Eigenvalues --- 0.05398 0.05469 0.05510 0.05551 0.05852 Eigenvalues --- 0.06987 0.08575 0.14698 0.15071 0.15478 Eigenvalues --- 0.15591 0.15797 0.15954 0.15974 0.15987 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16011 0.16130 0.16299 Eigenvalues --- 0.16561 0.17107 0.19759 0.20982 0.21997 Eigenvalues --- 0.22002 0.22199 0.22425 0.22533 0.23360 Eigenvalues --- 0.23606 0.24207 0.24271 0.24428 0.24787 Eigenvalues --- 0.24895 0.24952 0.25028 0.25340 0.25796 Eigenvalues --- 0.27035 0.27773 0.27912 0.28334 0.28531 Eigenvalues --- 0.29183 0.31160 0.33046 0.33589 0.33838 Eigenvalues --- 0.34089 0.34093 0.34129 0.34134 0.34134 Eigenvalues --- 0.34138 0.34141 0.34221 0.34514 0.34950 Eigenvalues --- 0.35241 0.35245 0.35246 0.35247 0.35276 Eigenvalues --- 0.35279 0.35347 0.35362 0.35792 0.37390 Eigenvalues --- 0.39513 0.39803 0.41087 0.41496 0.41724 Eigenvalues --- 0.42074 0.42105 0.43051 0.45108 0.45160 Eigenvalues --- 0.45398 0.45612 0.45655 0.45782 0.46107 Eigenvalues --- 0.46281 0.46413 0.46626 0.46691 0.46776 Eigenvalues --- 0.52016 0.53893 0.53996 0.54989 0.57231 Eigenvalues --- 0.63114 0.74326 0.762641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.33012. Iteration 1 RMS(Cart)= 0.06808315 RMS(Int)= 0.00115965 Iteration 2 RMS(Cart)= 0.00231882 RMS(Int)= 0.00012074 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00012074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63865 -0.00062 -0.00131 -0.00100 -0.00232 2.63633 R2 2.64682 -0.00088 0.00001 -0.00056 -0.00056 2.64626 R3 2.90907 0.00000 0.00022 0.00788 0.00810 2.91717 R4 2.65738 -0.00110 -0.00054 -0.00100 -0.00154 2.65584 R5 2.05395 -0.00038 0.00034 -0.00128 -0.00095 2.05301 R6 2.65652 -0.00072 -0.00011 -0.00015 -0.00027 2.65625 R7 2.05096 0.00060 -0.00035 -0.00070 -0.00105 2.04991 R8 2.68869 0.00051 0.00081 0.00034 0.00118 2.68988 R9 2.75700 -0.00481 -0.00568 -0.01363 -0.01929 2.73771 R10 2.67863 0.00085 0.00055 0.00129 0.00184 2.68047 R11 2.77833 -0.00368 -0.00442 -0.01232 -0.01675 2.76158 R12 2.54188 -0.00455 -0.00315 -0.01204 -0.01519 2.52670 R13 1.88680 -0.00161 0.00023 -0.00204 -0.00183 1.88498 R14 3.28757 -0.00029 0.00100 -0.00653 -0.00556 3.28201 R15 2.08198 -0.00110 -0.00072 -0.00306 -0.00378 2.07820 R16 2.41470 0.00442 0.00146 0.00609 0.00754 2.42224 R17 2.63207 0.00359 0.00177 0.00774 0.00951 2.64158 R18 2.68242 -0.00211 -0.00076 -0.00028 -0.00104 2.68138 R19 2.65412 0.00085 0.00046 0.00207 0.00253 2.65665 R20 2.64381 -0.00073 -0.00002 -0.00148 -0.00150 2.64231 R21 2.55781 -0.00335 -0.00188 -0.00815 -0.01003 2.54778 R22 2.62750 0.00023 -0.00002 0.00014 0.00011 2.62762 R23 2.05496 -0.00055 -0.00023 -0.00113 -0.00136 2.05360 R24 2.63084 -0.00019 -0.00003 -0.00071 -0.00074 2.63010 R25 2.05008 0.00031 0.00015 0.00078 0.00093 2.05100 R26 2.64974 0.00008 0.00017 0.00061 0.00078 2.65052 R27 2.05235 0.00018 0.00015 0.00034 0.00049 2.05284 R28 2.05399 -0.00014 -0.00009 -0.00033 -0.00042 2.05357 R29 1.86176 -0.00027 0.00071 0.00077 0.00147 1.86323 R30 2.07337 0.00027 0.00074 0.00106 0.00180 2.07517 R31 2.44449 -0.00041 -0.00046 0.00016 -0.00031 2.44419 R32 2.65909 0.00240 0.00070 0.00421 0.00491 2.66400 R33 2.64895 -0.00003 -0.00080 0.00024 -0.00056 2.64839 R34 2.66910 -0.00029 0.00055 -0.00043 0.00014 2.66924 R35 2.63758 -0.00153 -0.00069 -0.00357 -0.00427 2.63331 R36 2.05228 0.00047 0.00079 0.00179 0.00258 2.05487 R37 2.63295 0.00045 -0.00003 0.00221 0.00219 2.63515 R38 2.58116 -0.00537 -0.00392 -0.01152 -0.01544 2.56572 R39 2.63492 0.00233 0.00120 0.00551 0.00669 2.64161 R40 2.05194 0.00004 0.00001 0.00010 0.00012 2.05206 R41 2.63991 -0.00166 -0.00037 -0.00322 -0.00359 2.63632 R42 2.05022 0.00028 0.00016 0.00052 0.00068 2.05091 R43 2.05345 -0.00018 -0.00011 -0.00039 -0.00050 2.05295 R44 2.91653 0.00117 0.00072 0.00838 0.00909 2.92562 R45 2.92251 0.00019 -0.00209 0.00297 0.00088 2.92338 R46 2.92657 -0.00045 -0.00062 0.00213 0.00151 2.92808 R47 2.06918 0.00057 -0.00017 -0.00098 -0.00114 2.06804 R48 2.07138 -0.00058 0.00019 -0.00140 -0.00121 2.07016 R49 2.07200 -0.00021 -0.00028 -0.00123 -0.00151 2.07049 R50 2.07111 -0.00010 0.00010 0.00012 0.00022 2.07133 R51 2.07143 0.00007 0.00008 0.00005 0.00013 2.07156 R52 2.06982 -0.00057 0.00073 -0.00147 -0.00074 2.06909 R53 2.07352 -0.00012 -0.00002 -0.00094 -0.00096 2.07256 R54 2.07102 0.00007 -0.00016 -0.00033 -0.00049 2.07053 R55 2.06997 0.00025 0.00013 0.00087 0.00100 2.07097 R56 1.84120 -0.00103 -0.00035 -0.00034 -0.00068 1.84051 A1 2.02596 0.00018 -0.00023 -0.00434 -0.00461 2.02135 A2 2.10450 0.00423 -0.00204 0.00766 0.00558 2.11008 A3 2.15216 -0.00442 0.00268 -0.00374 -0.00110 2.15105 A4 2.14093 -0.00034 0.00030 0.00229 0.00260 2.14353 A5 2.09217 0.00086 -0.00044 0.00239 0.00194 2.09411 A6 2.05008 -0.00052 0.00014 -0.00467 -0.00454 2.04555 A7 2.16660 0.00067 0.00048 0.00436 0.00484 2.17145 A8 2.08090 -0.00039 0.00124 0.00185 0.00308 2.08399 A9 2.03567 -0.00027 -0.00172 -0.00619 -0.00791 2.02775 A10 2.09253 0.00063 0.00056 0.00110 0.00164 2.09417 A11 2.07012 -0.00144 -0.00138 -0.00392 -0.00537 2.06476 A12 2.12047 0.00082 0.00087 0.00286 0.00378 2.12425 A13 2.06831 -0.00051 -0.00005 -0.00155 -0.00159 2.06673 A14 2.04616 -0.00164 -0.00135 -0.00539 -0.00675 2.03941 A15 2.16868 0.00216 0.00140 0.00695 0.00835 2.17703 A16 2.07202 -0.00063 -0.00098 -0.00190 -0.00290 2.06912 A17 2.10686 0.00064 0.00138 0.00081 0.00223 2.10908 A18 2.10431 -0.00001 -0.00039 0.00109 0.00064 2.10495 A19 1.87186 0.00042 0.00405 -0.00374 0.00034 1.87220 A20 1.99017 -0.00170 -0.00226 -0.00752 -0.00979 1.98039 A21 2.16374 0.00203 0.00206 0.00912 0.01118 2.17492 A22 2.12927 -0.00032 0.00021 -0.00161 -0.00140 2.12787 A23 2.17386 0.00240 0.00239 0.00830 0.01069 2.18455 A24 1.97481 -0.00388 -0.00429 -0.01091 -0.01520 1.95961 A25 2.23345 0.00351 0.00349 0.00948 0.01297 2.24642 A26 2.07492 0.00037 0.00080 0.00142 0.00221 2.07713 A27 2.10285 0.00038 -0.00054 -0.00033 -0.00087 2.10198 A28 2.09011 -0.00289 -0.00185 -0.00586 -0.00771 2.08240 A29 2.09023 0.00251 0.00239 0.00619 0.00858 2.09880 A30 2.10250 -0.00026 -0.00010 -0.00061 -0.00071 2.10179 A31 2.09257 0.00037 0.00048 0.00178 0.00225 2.09482 A32 2.08812 -0.00011 -0.00037 -0.00118 -0.00155 2.08657 A33 2.08544 -0.00030 -0.00012 -0.00143 -0.00155 2.08388 A34 2.07459 0.00006 -0.00035 0.00045 0.00010 2.07469 A35 2.12316 0.00024 0.00047 0.00098 0.00146 2.12461 A36 2.09509 -0.00079 -0.00088 -0.00267 -0.00355 2.09155 A37 2.08995 0.00074 0.00085 0.00335 0.00420 2.09414 A38 2.09814 0.00005 0.00003 -0.00068 -0.00065 2.09749 A39 2.10557 0.00060 0.00084 0.00364 0.00448 2.11005 A40 2.08575 -0.00029 -0.00032 -0.00193 -0.00225 2.08351 A41 2.09186 -0.00031 -0.00052 -0.00171 -0.00223 2.08963 A42 1.83333 -0.00096 0.00335 -0.00598 -0.00263 1.83070 A43 2.03505 -0.00033 -0.00004 -0.00095 -0.00211 2.03294 A44 2.15608 -0.00145 -0.00190 -0.00200 -0.00495 2.15114 A45 2.08912 0.00203 0.00150 0.00960 0.00998 2.09910 A46 2.10441 0.00071 -0.00449 0.00001 -0.00448 2.09993 A47 2.14891 0.00209 -0.00100 0.00846 0.00743 2.15634 A48 2.04977 -0.00204 -0.00020 -0.00945 -0.00968 2.04009 A49 2.08255 -0.00003 0.00132 0.00114 0.00250 2.08505 A50 2.10372 -0.00012 -0.00079 -0.00067 -0.00145 2.10227 A51 2.06588 0.00130 0.00083 0.00718 0.00801 2.07389 A52 2.11285 -0.00117 -0.00008 -0.00664 -0.00673 2.10612 A53 2.09344 0.00055 -0.00046 0.00031 -0.00023 2.09321 A54 2.10714 0.00095 0.00238 0.00446 0.00668 2.11382 A55 2.08142 -0.00145 -0.00136 -0.00403 -0.00556 2.07586 A56 2.08723 0.00007 -0.00013 -0.00020 -0.00034 2.08689 A57 2.09463 -0.00026 -0.00042 -0.00114 -0.00156 2.09306 A58 2.10117 0.00019 0.00054 0.00129 0.00183 2.10300 A59 2.09391 -0.00055 -0.00069 -0.00160 -0.00225 2.09166 A60 2.07462 -0.00034 -0.00039 -0.00321 -0.00363 2.07099 A61 2.11466 0.00089 0.00108 0.00482 0.00588 2.12053 A62 2.10495 0.00009 0.00077 0.00105 0.00181 2.10676 A63 2.09569 0.00005 -0.00003 -0.00033 -0.00038 2.09531 A64 2.08253 -0.00014 -0.00075 -0.00077 -0.00154 2.08099 A65 1.96287 -0.00217 0.00450 -0.00175 0.00274 1.96561 A66 1.92717 0.00139 -0.00514 0.00463 -0.00051 1.92666 A67 1.89409 0.00040 0.00238 0.00400 0.00633 1.90042 A68 1.87595 0.00068 0.00244 0.00125 0.00368 1.87962 A69 1.88886 0.00124 -0.00107 -0.00056 -0.00166 1.88720 A70 1.91431 -0.00156 -0.00320 -0.00800 -0.01119 1.90311 A71 1.95225 0.00004 0.00191 0.01142 0.01324 1.96548 A72 1.91296 0.00056 0.00289 0.00684 0.00963 1.92259 A73 1.95115 0.00074 -0.00260 -0.00138 -0.00395 1.94720 A74 1.87504 -0.00011 0.00215 0.00039 0.00234 1.87738 A75 1.89286 -0.00063 -0.00276 -0.01094 -0.01367 1.87919 A76 1.87649 -0.00068 -0.00153 -0.00709 -0.00859 1.86790 A77 1.92242 -0.00033 -0.00020 -0.00259 -0.00280 1.91962 A78 1.93453 0.00024 0.00055 0.00503 0.00557 1.94009 A79 1.96361 0.00064 -0.00248 0.00244 -0.00006 1.96355 A80 1.88539 0.00001 0.00093 -0.00148 -0.00055 1.88484 A81 1.87648 -0.00054 0.00063 -0.00579 -0.00517 1.87130 A82 1.87860 -0.00007 0.00073 0.00204 0.00275 1.88136 A83 1.93489 -0.00052 -0.00183 -0.00628 -0.00810 1.92680 A84 1.94382 0.00018 0.00144 0.00610 0.00753 1.95135 A85 1.93268 0.00011 -0.00016 0.00318 0.00300 1.93568 A86 1.88613 -0.00004 -0.00052 -0.00308 -0.00358 1.88255 A87 1.88470 0.00027 0.00055 0.00065 0.00121 1.88590 A88 1.87938 0.00002 0.00055 -0.00070 -0.00018 1.87920 A89 1.88631 -0.00308 -0.00373 -0.00905 -0.01278 1.87353 D1 -0.00483 -0.00014 0.00600 -0.00852 -0.00253 -0.00736 D2 3.13373 -0.00041 0.00601 -0.00684 -0.00082 3.13291 D3 -3.11150 0.00028 -0.00320 0.00454 0.00138 -3.11012 D4 0.02706 0.00001 -0.00318 0.00622 0.00308 0.03015 D5 0.00669 0.00020 -0.00538 0.00693 0.00154 0.00823 D6 -3.12949 -0.00001 -0.00725 0.00207 -0.00521 -3.13470 D7 3.11230 -0.00003 0.00390 -0.00627 -0.00232 3.10998 D8 -0.02388 -0.00025 0.00203 -0.01113 -0.00908 -0.03295 D9 -2.88969 -0.00048 0.03318 -0.08486 -0.05164 -2.94133 D10 -0.79434 -0.00011 0.03578 -0.08124 -0.04547 -0.83980 D11 1.30438 -0.00093 0.03022 -0.08574 -0.05555 1.24883 D12 0.28944 -0.00014 0.02342 -0.07084 -0.04738 0.24206 D13 2.38479 0.00023 0.02603 -0.06722 -0.04120 2.34359 D14 -1.79968 -0.00060 0.02046 -0.07172 -0.05128 -1.85096 D15 0.00129 -0.00005 -0.00326 0.00465 0.00140 0.00269 D16 -3.12824 -0.00050 -0.00605 0.00011 -0.00591 -3.13415 D17 -3.13734 0.00021 -0.00328 0.00299 -0.00027 -3.13762 D18 0.01631 -0.00024 -0.00607 -0.00154 -0.00758 0.00873 D19 -0.00479 -0.00007 0.00193 -0.00134 0.00060 -0.00419 D20 -3.13777 -0.00035 0.00161 -0.00331 -0.00169 -3.13946 D21 3.13152 0.00015 0.00377 0.00342 0.00718 3.13870 D22 -0.00147 -0.00014 0.00345 0.00145 0.00490 0.00343 D23 0.00084 0.00019 -0.00049 0.00138 0.00089 0.00173 D24 -3.14065 0.00060 0.00072 -0.00867 -0.00795 3.13458 D25 3.13001 0.00064 0.00235 0.00601 0.00839 3.13840 D26 -0.01148 0.00105 0.00356 -0.00404 -0.00046 -0.01193 D27 0.13987 -0.00156 0.00077 -0.08510 -0.08423 0.05563 D28 -3.08442 0.00191 -0.00619 0.00876 0.00246 -3.08195 D29 -2.98946 -0.00202 -0.00206 -0.08970 -0.09166 -3.08112 D30 0.06944 0.00146 -0.00902 0.00416 -0.00496 0.06448 D31 0.00079 -0.00014 0.00113 -0.00296 -0.00183 -0.00103 D32 -3.14091 -0.00055 -0.00008 0.00708 0.00700 -3.13391 D33 3.13313 0.00015 0.00147 -0.00090 0.00057 3.13370 D34 -0.00857 -0.00026 0.00025 0.00914 0.00940 0.00083 D35 -0.04022 0.00047 -0.00887 0.03478 0.02591 -0.01431 D36 3.10040 0.00042 -0.00934 0.03057 0.02123 3.12163 D37 3.11052 0.00018 -0.00920 0.03273 0.02353 3.13404 D38 -0.03204 0.00013 -0.00968 0.02852 0.01884 -0.01320 D39 -0.05129 0.00218 0.00829 0.02776 0.03606 -0.01522 D40 3.09041 0.00259 0.00952 0.01753 0.02704 3.11745 D41 3.13960 0.00046 0.00054 0.01242 0.01297 -3.13062 D42 -0.00304 0.00041 0.00003 0.00788 0.00790 0.00487 D43 -3.12447 0.00022 -0.00045 0.00435 0.00390 -3.12057 D44 0.02182 0.00025 -0.00091 0.00853 0.00763 0.02945 D45 -3.14153 0.00015 -0.00076 0.00845 0.00767 -3.13386 D46 -0.00008 0.00024 -0.00150 0.01331 0.01178 0.01169 D47 -0.00417 0.00013 -0.00033 0.00471 0.00438 0.00021 D48 3.13728 0.00022 -0.00108 0.00958 0.00849 -3.13741 D49 3.13978 -0.00012 0.00066 -0.00745 -0.00682 3.13297 D50 0.00098 -0.00010 0.00030 -0.00547 -0.00519 -0.00421 D51 0.00312 -0.00008 0.00019 -0.00303 -0.00284 0.00029 D52 -3.13568 -0.00006 -0.00017 -0.00105 -0.00121 -3.13689 D53 0.00224 -0.00008 0.00021 -0.00321 -0.00300 -0.00077 D54 -3.14117 0.00000 -0.00014 0.00013 -0.00001 -3.14118 D55 -3.13921 -0.00017 0.00095 -0.00807 -0.00715 3.13682 D56 0.00057 -0.00009 0.00060 -0.00473 -0.00415 -0.00359 D57 -0.00994 0.00044 -0.00289 0.03747 0.03457 0.02463 D58 3.13151 0.00053 -0.00363 0.04230 0.03867 -3.11300 D59 -0.00018 -0.00001 0.00007 -0.00012 -0.00005 -0.00023 D60 -3.14034 0.00000 -0.00008 0.00076 0.00069 -3.13966 D61 3.13864 -0.00003 0.00043 -0.00209 -0.00167 3.13697 D62 -0.00153 -0.00002 0.00029 -0.00121 -0.00093 -0.00246 D63 0.00078 -0.00001 0.00006 -0.00001 0.00005 0.00083 D64 3.14045 0.00005 -0.00019 0.00144 0.00125 -3.14149 D65 -3.13894 -0.00009 0.00042 -0.00344 -0.00303 3.14121 D66 0.00072 -0.00004 0.00017 -0.00200 -0.00184 -0.00112 D67 -0.00183 0.00006 -0.00020 0.00168 0.00149 -0.00034 D68 -3.14149 0.00000 0.00006 0.00023 0.00029 -3.14120 D69 3.13833 0.00005 -0.00005 0.00080 0.00075 3.13909 D70 -0.00132 -0.00001 0.00020 -0.00065 -0.00045 -0.00177 D71 -3.06608 -0.00135 0.01216 -0.02431 -0.01234 -3.07842 D72 -0.00961 0.00211 0.00494 0.07181 0.07694 0.06733 D73 0.81711 -0.00266 0.00708 -0.05840 -0.05131 0.76580 D74 -2.39231 -0.00235 0.00919 -0.05585 -0.04667 -2.43898 D75 3.10198 0.00012 0.00236 0.00355 0.00589 3.10787 D76 0.00118 0.00003 0.00349 0.00724 0.01075 0.01193 D77 0.02943 -0.00012 0.00027 0.00133 0.00157 0.03100 D78 -3.07136 -0.00021 0.00140 0.00502 0.00643 -3.06493 D79 -3.11499 -0.00012 -0.00127 -0.00089 -0.00211 -3.11710 D80 0.07935 -0.00102 -0.01103 -0.01719 -0.02829 0.05106 D81 -0.03855 0.00026 0.00066 0.00188 0.00256 -0.03599 D82 -3.12739 -0.00064 -0.00910 -0.01442 -0.02362 3.13217 D83 -0.00487 -0.00010 -0.00077 -0.00182 -0.00258 -0.00745 D84 -3.12724 -0.00006 0.00048 0.00104 0.00153 -3.12571 D85 3.09482 0.00005 -0.00192 -0.00528 -0.00718 3.08764 D86 -0.02755 0.00009 -0.00066 -0.00242 -0.00307 -0.03062 D87 0.02321 -0.00021 -0.00112 -0.00463 -0.00573 0.01748 D88 -3.11808 -0.00034 -0.00328 -0.00616 -0.00940 -3.12748 D89 3.11282 0.00074 0.00868 0.01168 0.02026 3.13308 D90 -0.02846 0.00062 0.00651 0.01015 0.01658 -0.01188 D91 -0.03672 -0.00003 -0.00816 0.00878 0.00064 -0.03609 D92 -3.12592 -0.00098 -0.01790 -0.00753 -0.02545 3.13182 D93 -0.01094 0.00016 0.00036 -0.00091 -0.00054 -0.01148 D94 3.13780 0.00021 0.00255 0.00720 0.00975 -3.13564 D95 3.11136 0.00011 -0.00091 -0.00381 -0.00471 3.10665 D96 -0.02310 0.00016 0.00128 0.00430 0.00558 -0.01752 D97 0.00167 0.00000 0.00058 0.00414 0.00469 0.00636 D98 3.13617 -0.00004 -0.00160 -0.00390 -0.00551 3.13067 D99 -3.14024 0.00013 0.00279 0.00571 0.00847 -3.13177 D100 -0.00573 0.00008 0.00061 -0.00234 -0.00173 -0.00746 D101 0.80659 0.00090 0.02866 0.02284 0.05147 0.85805 D102 2.88431 0.00116 0.03438 0.03502 0.06948 2.95379 D103 -1.32004 0.00115 0.03274 0.02979 0.06255 -1.25748 D104 -1.31816 0.00007 0.03063 0.01730 0.04785 -1.27031 D105 0.75956 0.00032 0.03635 0.02948 0.06587 0.82543 D106 2.83840 0.00032 0.03471 0.02424 0.05894 2.89734 D107 2.89875 0.00088 0.03365 0.02637 0.05996 2.95870 D108 -1.30672 0.00114 0.03936 0.03855 0.07797 -1.22875 D109 0.77212 0.00113 0.03773 0.03332 0.07104 0.84316 D110 3.12001 0.00052 -0.01619 0.03595 0.01979 3.13980 D111 -1.07762 0.00048 -0.01481 0.03563 0.02085 -1.05677 D112 1.02677 0.00100 -0.01519 0.04347 0.02830 1.05508 D113 -1.01631 -0.00086 -0.01220 0.03745 0.02526 -0.99105 D114 1.06924 -0.00090 -0.01082 0.03714 0.02631 1.09556 D115 -3.10955 -0.00038 -0.01120 0.04497 0.03377 -3.07578 D116 1.03347 0.00015 -0.01381 0.03317 0.01933 1.05280 D117 3.11903 0.00011 -0.01244 0.03285 0.02038 3.13941 D118 -1.05977 0.00063 -0.01282 0.04068 0.02784 -1.03193 D119 3.10786 -0.00074 0.01608 0.01125 0.02735 3.13522 D120 -1.07452 -0.00102 0.01516 0.00719 0.02235 -1.05217 D121 1.01626 -0.00080 0.01670 0.01245 0.02917 1.04544 D122 0.97307 0.00091 0.00986 0.01131 0.02119 0.99427 D123 3.07387 0.00063 0.00894 0.00725 0.01620 3.09007 D124 -1.11853 0.00085 0.01048 0.01252 0.02302 -1.09551 D125 -1.06863 0.00026 0.00933 0.01455 0.02386 -1.04477 D126 1.03217 -0.00002 0.00841 0.01049 0.01886 1.05103 D127 3.12296 0.00020 0.00994 0.01576 0.02568 -3.13455 Item Value Threshold Converged? Maximum Force 0.005374 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.246784 0.001800 NO RMS Displacement 0.068259 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022080 3.220322 0.024791 2 6 0 -1.200475 2.473768 0.007369 3 6 0 1.167764 2.482288 0.001815 4 6 0 -1.211616 1.069181 -0.039494 5 6 0 1.231331 1.078917 -0.046046 6 6 0 0.015577 0.348550 -0.068096 7 1 0 -2.162734 2.977499 0.031593 8 1 0 2.118591 3.004118 0.020195 9 8 0 0.024959 -0.987986 -0.104712 10 1 0 -0.925220 -1.291247 -0.091613 11 6 0 2.563656 0.478699 -0.061263 12 1 0 3.377391 1.218329 -0.047071 13 7 0 2.794074 -0.782036 -0.082494 14 6 0 4.062900 -1.368641 -0.084687 15 6 0 4.000524 -2.785184 -0.138275 16 6 0 5.320807 -0.743058 -0.032766 17 6 0 5.173483 -3.546279 -0.139103 18 6 0 6.485520 -1.502571 -0.034328 19 6 0 6.406046 -2.901892 -0.087744 20 1 0 5.387679 0.340632 0.013097 21 1 0 5.096224 -4.628055 -0.181108 22 1 0 7.453753 -1.011824 0.007801 23 1 0 7.317435 -3.493745 -0.088501 24 8 0 2.797474 -3.391304 -0.193137 25 1 0 2.142790 -2.654187 -0.207398 26 6 0 -2.492573 0.392868 -0.063413 27 1 0 -3.383876 1.033416 -0.097680 28 7 0 -2.615337 -0.894521 -0.041979 29 6 0 -3.889177 -1.489687 -0.144145 30 6 0 -4.867129 -1.074257 -1.058008 31 6 0 -4.138745 -2.609972 0.679165 32 6 0 -6.091673 -1.735281 -1.131114 33 6 0 -5.367349 -3.265727 0.608186 34 6 0 -6.338428 -2.825254 -0.291390 35 1 0 -4.636886 -0.256391 -1.736608 36 1 0 -6.837636 -1.415540 -1.852566 37 1 0 -5.541900 -4.116046 1.259607 38 1 0 -7.288243 -3.349767 -0.345653 39 6 0 -0.060849 4.760706 0.118218 40 6 0 1.317283 5.409019 -0.159774 41 1 0 1.785530 5.027265 -1.072261 42 1 0 1.208522 6.493229 -0.272668 43 1 0 2.015596 5.241134 0.667656 44 6 0 -1.066962 5.337612 -0.905544 45 1 0 -1.090550 6.431011 -0.832328 46 1 0 -0.783770 5.072913 -1.930941 47 1 0 -2.087862 4.979424 -0.737323 48 6 0 -0.504789 5.165532 1.546470 49 1 0 -0.534573 6.257679 1.642348 50 1 0 -1.501551 4.779700 1.787523 51 1 0 0.192675 4.777547 2.297489 52 8 0 -3.210747 -3.047872 1.568248 53 1 0 -2.424313 -2.481848 1.469594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1548982 0.0957729 0.0613146 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2518.1728071242 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.17868800 A.U. after 12 cycles Convg = 0.8667D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.003315662 RMS 0.000690172 Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 9.50D-01 RLast= 3.22D-01 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00102 0.00239 0.00245 0.00298 0.00394 Eigenvalues --- 0.00637 0.01194 0.01195 0.01300 0.01379 Eigenvalues --- 0.01385 0.01531 0.01543 0.01701 0.01898 Eigenvalues --- 0.01936 0.01974 0.02013 0.02052 0.02071 Eigenvalues --- 0.02087 0.02092 0.02100 0.02108 0.02117 Eigenvalues --- 0.02122 0.02125 0.02145 0.02145 0.02146 Eigenvalues --- 0.02149 0.02151 0.02157 0.02157 0.02159 Eigenvalues --- 0.02161 0.02176 0.02300 0.02423 0.03374 Eigenvalues --- 0.03416 0.04880 0.05235 0.05265 0.05358 Eigenvalues --- 0.05438 0.05489 0.05510 0.05596 0.05839 Eigenvalues --- 0.06780 0.08399 0.14839 0.15066 0.15517 Eigenvalues --- 0.15736 0.15828 0.15946 0.15973 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16007 0.16107 0.16129 0.16295 Eigenvalues --- 0.16637 0.16957 0.19796 0.21580 0.22000 Eigenvalues --- 0.22019 0.22205 0.22466 0.22533 0.23396 Eigenvalues --- 0.23682 0.24148 0.24431 0.24677 0.24748 Eigenvalues --- 0.24945 0.25005 0.25177 0.25326 0.26983 Eigenvalues --- 0.27106 0.27800 0.28230 0.28384 0.28710 Eigenvalues --- 0.29316 0.31972 0.33082 0.33579 0.33867 Eigenvalues --- 0.34053 0.34101 0.34129 0.34134 0.34137 Eigenvalues --- 0.34138 0.34188 0.34239 0.34340 0.34840 Eigenvalues --- 0.35242 0.35246 0.35246 0.35250 0.35279 Eigenvalues --- 0.35284 0.35343 0.35426 0.35625 0.37219 Eigenvalues --- 0.39110 0.39957 0.41056 0.41573 0.41848 Eigenvalues --- 0.42067 0.42107 0.42881 0.45132 0.45216 Eigenvalues --- 0.45387 0.45602 0.45658 0.45876 0.45944 Eigenvalues --- 0.46276 0.46352 0.46622 0.46664 0.47207 Eigenvalues --- 0.51935 0.53921 0.54020 0.55185 0.57311 Eigenvalues --- 0.63732 0.74494 0.763411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.02912. Iteration 1 RMS(Cart)= 0.06990109 RMS(Int)= 0.00237949 Iteration 2 RMS(Cart)= 0.00333257 RMS(Int)= 0.00004071 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00004019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 -0.00001 -0.00007 -0.00104 -0.00110 2.63523 R2 2.64626 -0.00079 -0.00002 -0.00005 -0.00003 2.64622 R3 2.91717 -0.00332 0.00024 -0.00550 -0.00527 2.91191 R4 2.65584 0.00027 -0.00004 0.00044 0.00038 2.65622 R5 2.05301 0.00040 -0.00003 0.00066 0.00063 2.05364 R6 2.65625 0.00037 -0.00001 -0.00012 -0.00011 2.65614 R7 2.04991 0.00088 -0.00003 0.00055 0.00052 2.05043 R8 2.68988 0.00041 0.00003 -0.00033 -0.00045 2.68943 R9 2.73771 0.00188 -0.00056 0.00342 0.00277 2.74047 R10 2.68047 0.00030 0.00005 0.00057 0.00061 2.68108 R11 2.76158 0.00098 -0.00049 0.00067 0.00019 2.76177 R12 2.52670 0.00162 -0.00044 0.00052 0.00005 2.52675 R13 1.88498 -0.00018 -0.00005 -0.00172 -0.00167 1.88331 R14 3.28201 -0.00008 -0.00016 -0.00545 -0.00549 3.27652 R15 2.07820 0.00037 -0.00011 -0.00018 -0.00029 2.07791 R16 2.42224 -0.00067 0.00022 0.00094 0.00116 2.42340 R17 2.64158 -0.00135 0.00028 -0.00085 -0.00057 2.64102 R18 2.68138 0.00060 -0.00003 0.00074 0.00072 2.68210 R19 2.65665 -0.00118 0.00007 -0.00022 -0.00014 2.65651 R20 2.64231 0.00030 -0.00004 -0.00004 -0.00008 2.64223 R21 2.54778 0.00047 -0.00029 0.00053 0.00024 2.54803 R22 2.62762 0.00031 0.00000 0.00009 0.00009 2.62771 R23 2.05360 0.00019 -0.00004 -0.00005 -0.00009 2.05351 R24 2.63010 -0.00005 -0.00002 -0.00049 -0.00051 2.62959 R25 2.05100 -0.00002 0.00003 0.00021 0.00024 2.05124 R26 2.65052 -0.00018 0.00002 0.00013 0.00015 2.65067 R27 2.05284 -0.00012 0.00001 -0.00010 -0.00008 2.05275 R28 2.05357 0.00012 -0.00001 0.00006 0.00005 2.05362 R29 1.86323 -0.00002 0.00004 -0.00041 -0.00037 1.86286 R30 2.07517 -0.00062 0.00005 -0.00108 -0.00103 2.07414 R31 2.44419 0.00130 -0.00001 0.00106 0.00107 2.44526 R32 2.66400 0.00082 0.00014 0.00316 0.00331 2.66730 R33 2.64839 0.00023 -0.00002 0.00086 0.00085 2.64924 R34 2.66924 -0.00035 0.00000 -0.00166 -0.00165 2.66759 R35 2.63331 0.00014 -0.00012 -0.00082 -0.00095 2.63236 R36 2.05487 -0.00049 0.00008 -0.00042 -0.00035 2.05452 R37 2.63515 0.00106 0.00006 0.00212 0.00218 2.63733 R38 2.56572 0.00141 -0.00045 0.00160 0.00115 2.56687 R39 2.64161 -0.00021 0.00019 0.00105 0.00124 2.64285 R40 2.05206 -0.00005 0.00000 -0.00003 -0.00003 2.05203 R41 2.63632 -0.00078 -0.00010 -0.00184 -0.00195 2.63437 R42 2.05091 0.00001 0.00002 0.00015 0.00017 2.05108 R43 2.05295 0.00006 -0.00001 -0.00002 -0.00003 2.05291 R44 2.92562 -0.00302 0.00026 -0.00795 -0.00769 2.91793 R45 2.92338 -0.00016 0.00003 0.00099 0.00101 2.92440 R46 2.92808 -0.00102 0.00004 0.00003 0.00007 2.92815 R47 2.06804 0.00102 -0.00003 0.00216 0.00213 2.07017 R48 2.07016 -0.00021 -0.00004 -0.00084 -0.00087 2.06929 R49 2.07049 0.00066 -0.00004 0.00105 0.00101 2.07150 R50 2.07133 -0.00003 0.00001 -0.00015 -0.00014 2.07119 R51 2.07156 -0.00007 0.00000 -0.00031 -0.00031 2.07125 R52 2.06909 0.00006 -0.00002 0.00031 0.00029 2.06938 R53 2.07256 0.00021 -0.00003 -0.00028 -0.00031 2.07225 R54 2.07053 0.00012 -0.00001 0.00020 0.00019 2.07072 R55 2.07097 -0.00002 0.00003 0.00013 0.00016 2.07113 R56 1.84051 -0.00008 -0.00002 -0.00068 -0.00070 1.83981 A1 2.02135 0.00152 -0.00013 0.00380 0.00366 2.02501 A2 2.11008 0.00121 0.00016 0.00329 0.00346 2.11354 A3 2.15105 -0.00273 -0.00003 -0.00699 -0.00703 2.14403 A4 2.14353 -0.00083 0.00008 -0.00218 -0.00216 2.14137 A5 2.09411 0.00044 0.00006 0.00052 0.00060 2.09471 A6 2.04555 0.00039 -0.00013 0.00166 0.00156 2.04711 A7 2.17145 -0.00075 0.00014 -0.00211 -0.00197 2.16948 A8 2.08399 -0.00041 0.00009 -0.00135 -0.00126 2.08273 A9 2.02775 0.00116 -0.00023 0.00346 0.00322 2.03098 A10 2.09417 -0.00026 0.00005 -0.00065 -0.00054 2.09363 A11 2.06476 0.00086 -0.00016 0.00074 0.00080 2.06556 A12 2.12425 -0.00061 0.00011 -0.00007 -0.00025 2.12400 A13 2.06673 -0.00018 -0.00005 -0.00090 -0.00100 2.06573 A14 2.03941 0.00109 -0.00020 0.00166 0.00148 2.04089 A15 2.17703 -0.00091 0.00024 -0.00072 -0.00046 2.17656 A16 2.06912 0.00050 -0.00008 0.00207 0.00201 2.07113 A17 2.10908 -0.00007 0.00006 -0.00142 -0.00159 2.10749 A18 2.10495 -0.00042 0.00002 -0.00058 -0.00039 2.10456 A19 1.87220 0.00040 0.00001 -0.00450 -0.00460 1.86760 A20 1.98039 0.00110 -0.00028 0.00143 0.00113 1.98151 A21 2.17492 -0.00086 0.00033 0.00009 0.00040 2.17532 A22 2.12787 -0.00024 -0.00004 -0.00147 -0.00153 2.12634 A23 2.18455 -0.00251 0.00031 -0.00287 -0.00256 2.18199 A24 1.95961 0.00098 -0.00044 0.00197 0.00151 1.96113 A25 2.24642 -0.00143 0.00038 -0.00247 -0.00211 2.24431 A26 2.07713 0.00045 0.00006 0.00056 0.00062 2.07775 A27 2.10198 -0.00045 -0.00003 -0.00048 -0.00051 2.10146 A28 2.08240 0.00021 -0.00022 -0.00046 -0.00070 2.08170 A29 2.09880 0.00024 0.00025 0.00097 0.00121 2.10002 A30 2.10179 -0.00015 -0.00002 -0.00037 -0.00039 2.10140 A31 2.09482 -0.00023 0.00007 -0.00061 -0.00055 2.09427 A32 2.08657 0.00038 -0.00005 0.00099 0.00094 2.08751 A33 2.08388 0.00004 -0.00005 -0.00010 -0.00014 2.08374 A34 2.07469 0.00011 0.00000 0.00036 0.00036 2.07505 A35 2.12461 -0.00015 0.00004 -0.00025 -0.00022 2.12440 A36 2.09155 0.00016 -0.00010 -0.00019 -0.00029 2.09125 A37 2.09414 -0.00004 0.00012 0.00082 0.00094 2.09509 A38 2.09749 -0.00013 -0.00002 -0.00063 -0.00065 2.09685 A39 2.11005 -0.00006 0.00013 0.00058 0.00071 2.11076 A40 2.08351 0.00004 -0.00007 -0.00020 -0.00026 2.08324 A41 2.08963 0.00002 -0.00007 -0.00039 -0.00045 2.08918 A42 1.83070 -0.00066 -0.00008 -0.00473 -0.00481 1.82589 A43 2.03294 -0.00003 -0.00006 -0.00262 -0.00273 2.03021 A44 2.15114 0.00004 -0.00014 0.00106 0.00057 2.15171 A45 2.09910 -0.00001 0.00029 0.00167 0.00190 2.10101 A46 2.09993 0.00194 -0.00013 0.00294 0.00281 2.10274 A47 2.15634 0.00111 0.00022 0.00380 0.00401 2.16035 A48 2.04009 -0.00051 -0.00028 -0.00179 -0.00208 2.03801 A49 2.08505 -0.00059 0.00007 -0.00162 -0.00155 2.08350 A50 2.10227 0.00031 -0.00004 0.00137 0.00133 2.10360 A51 2.07389 0.00017 0.00023 0.00274 0.00297 2.07685 A52 2.10612 -0.00047 -0.00020 -0.00387 -0.00408 2.10204 A53 2.09321 0.00013 -0.00001 0.00053 0.00052 2.09373 A54 2.11382 -0.00041 0.00019 0.00094 0.00112 2.11494 A55 2.07586 0.00028 -0.00016 -0.00131 -0.00149 2.07437 A56 2.08689 0.00025 -0.00001 0.00020 0.00019 2.08708 A57 2.09306 0.00003 -0.00005 -0.00014 -0.00019 2.09288 A58 2.10300 -0.00027 0.00005 -0.00001 0.00005 2.10304 A59 2.09166 0.00027 -0.00007 0.00094 0.00088 2.09254 A60 2.07099 -0.00025 -0.00011 -0.00180 -0.00191 2.06908 A61 2.12053 -0.00002 0.00017 0.00085 0.00102 2.12155 A62 2.10676 -0.00036 0.00005 -0.00131 -0.00126 2.10550 A63 2.09531 0.00000 -0.00001 0.00041 0.00040 2.09571 A64 2.08099 0.00036 -0.00004 0.00092 0.00088 2.08187 A65 1.96561 -0.00173 0.00008 -0.01272 -0.01263 1.95298 A66 1.92666 0.00061 -0.00001 -0.00055 -0.00054 1.92612 A67 1.90042 0.00010 0.00018 0.00013 0.00032 1.90074 A68 1.87962 0.00056 0.00011 0.00731 0.00740 1.88702 A69 1.88720 0.00090 -0.00005 0.00587 0.00580 1.89300 A70 1.90311 -0.00042 -0.00033 0.00042 0.00005 1.90317 A71 1.96548 -0.00186 0.00039 -0.00852 -0.00814 1.95734 A72 1.92259 -0.00099 0.00028 -0.00405 -0.00379 1.91880 A73 1.94720 0.00069 -0.00012 0.00443 0.00432 1.95152 A74 1.87738 0.00097 0.00007 0.00439 0.00443 1.88180 A75 1.87919 0.00089 -0.00040 0.00327 0.00288 1.88207 A76 1.86790 0.00047 -0.00025 0.00109 0.00085 1.86875 A77 1.91962 0.00009 -0.00008 0.00269 0.00260 1.92222 A78 1.94009 -0.00007 0.00016 0.00311 0.00327 1.94337 A79 1.96355 -0.00019 0.00000 -0.00355 -0.00355 1.96000 A80 1.88484 0.00004 -0.00002 -0.00053 -0.00055 1.88429 A81 1.87130 0.00001 -0.00015 -0.00279 -0.00294 1.86836 A82 1.88136 0.00013 0.00008 0.00093 0.00101 1.88236 A83 1.92680 0.00040 -0.00024 0.00157 0.00133 1.92813 A84 1.95135 -0.00110 0.00022 -0.00399 -0.00377 1.94758 A85 1.93568 0.00009 0.00009 0.00268 0.00277 1.93845 A86 1.88255 0.00027 -0.00010 -0.00112 -0.00123 1.88132 A87 1.88590 -0.00007 0.00004 0.00048 0.00051 1.88641 A88 1.87920 0.00044 -0.00001 0.00039 0.00039 1.87958 A89 1.87353 0.00052 -0.00037 0.00174 0.00137 1.87489 D1 -0.00736 -0.00001 -0.00007 0.00211 0.00204 -0.00532 D2 3.13291 -0.00023 -0.00002 0.00144 0.00143 3.13433 D3 -3.11012 0.00011 0.00004 -0.00042 -0.00038 -3.11050 D4 0.03015 -0.00010 0.00009 -0.00108 -0.00100 0.02915 D5 0.00823 0.00011 0.00004 -0.00265 -0.00261 0.00561 D6 -3.13470 0.00004 -0.00015 -0.00526 -0.00541 -3.14012 D7 3.10998 0.00008 -0.00007 0.00020 0.00012 3.11010 D8 -0.03295 0.00001 -0.00026 -0.00241 -0.00268 -0.03563 D9 -2.94133 -0.00018 -0.00150 -0.01665 -0.01815 -2.95949 D10 -0.83980 -0.00020 -0.00132 -0.01629 -0.01760 -0.85740 D11 1.24883 -0.00028 -0.00162 -0.01603 -0.01766 1.23117 D12 0.24206 -0.00015 -0.00138 -0.01963 -0.02101 0.22105 D13 2.34359 -0.00017 -0.00120 -0.01927 -0.02046 2.32313 D14 -1.85096 -0.00025 -0.00149 -0.01902 -0.02052 -1.87148 D15 0.00269 -0.00015 0.00004 -0.00088 -0.00084 0.00185 D16 -3.13415 -0.00034 -0.00017 -0.00482 -0.00499 -3.13914 D17 -3.13762 0.00006 -0.00001 -0.00023 -0.00024 -3.13786 D18 0.00873 -0.00013 -0.00022 -0.00417 -0.00439 0.00434 D19 -0.00419 -0.00004 0.00002 0.00189 0.00190 -0.00229 D20 -3.13946 -0.00026 -0.00005 -0.00332 -0.00338 3.14034 D21 3.13870 0.00002 0.00021 0.00442 0.00463 -3.13985 D22 0.00343 -0.00019 0.00014 -0.00079 -0.00065 0.00278 D23 0.00173 0.00020 0.00003 -0.00002 0.00000 0.00173 D24 3.13458 0.00082 -0.00023 0.00940 0.00917 -3.13944 D25 3.13840 0.00040 0.00024 0.00406 0.00430 -3.14049 D26 -0.01193 0.00102 -0.00001 0.01348 0.01346 0.00153 D27 0.05563 0.00042 -0.00245 0.01206 0.00960 0.06523 D28 -3.08195 0.00046 0.00007 -0.01902 -0.01895 -3.10090 D29 -3.08112 0.00022 -0.00267 0.00805 0.00537 -3.07574 D30 0.06448 0.00026 -0.00014 -0.02303 -0.02317 0.04131 D31 -0.00103 -0.00011 -0.00005 -0.00044 -0.00049 -0.00152 D32 -3.13391 -0.00073 0.00020 -0.00984 -0.00963 3.13965 D33 3.13370 0.00013 0.00002 0.00523 0.00524 3.13895 D34 0.00083 -0.00048 0.00027 -0.00417 -0.00390 -0.00307 D35 -0.01431 0.00005 0.00075 -0.01391 -0.01315 -0.02746 D36 3.12163 0.00026 0.00062 -0.00258 -0.00196 3.11968 D37 3.13404 -0.00019 0.00069 -0.01948 -0.01880 3.11524 D38 -0.01320 0.00002 0.00055 -0.00815 -0.00760 -0.02080 D39 -0.01522 0.00138 0.00105 0.04179 0.04284 0.02762 D40 3.11745 0.00201 0.00079 0.05142 0.05219 -3.11354 D41 -3.13062 -0.00055 0.00038 -0.01351 -0.01313 3.13944 D42 0.00487 -0.00032 0.00023 -0.00126 -0.00103 0.00383 D43 -3.12057 -0.00005 0.00011 -0.00023 -0.00012 -3.12069 D44 0.02945 -0.00035 0.00022 -0.01003 -0.00981 0.01964 D45 -3.13386 -0.00039 0.00022 -0.01268 -0.01247 3.13685 D46 0.01169 -0.00059 0.00034 -0.01966 -0.01933 -0.00763 D47 0.00021 -0.00013 0.00013 -0.00396 -0.00383 -0.00361 D48 -3.13741 -0.00033 0.00025 -0.01094 -0.01069 3.13509 D49 3.13297 0.00037 -0.00020 0.01212 0.01191 -3.13831 D50 -0.00421 0.00025 -0.00015 0.00805 0.00790 0.00368 D51 0.00029 0.00006 -0.00008 0.00175 0.00167 0.00195 D52 -3.13689 -0.00007 -0.00004 -0.00232 -0.00235 -3.13924 D53 -0.00077 0.00012 -0.00009 0.00353 0.00344 0.00267 D54 -3.14118 0.00000 0.00000 -0.00032 -0.00032 -3.14150 D55 3.13682 0.00032 -0.00021 0.01057 0.01036 -3.13600 D56 -0.00359 0.00020 -0.00012 0.00672 0.00660 0.00301 D57 0.02463 -0.00099 0.00101 -0.05917 -0.05816 -0.03353 D58 -3.11300 -0.00119 0.00113 -0.06613 -0.06501 3.10517 D59 -0.00023 0.00003 0.00000 0.00085 0.00085 0.00062 D60 -3.13966 -0.00005 0.00002 -0.00142 -0.00141 -3.14106 D61 3.13697 0.00015 -0.00005 0.00489 0.00484 -3.14137 D62 -0.00246 0.00008 -0.00003 0.00262 0.00259 0.00013 D63 0.00083 -0.00003 0.00000 -0.00088 -0.00088 -0.00005 D64 -3.14149 -0.00005 0.00004 -0.00153 -0.00150 3.14020 D65 3.14121 0.00009 -0.00009 0.00308 0.00299 -3.13899 D66 -0.00112 0.00008 -0.00005 0.00243 0.00237 0.00126 D67 -0.00034 -0.00004 0.00004 -0.00131 -0.00127 -0.00160 D68 -3.14120 -0.00002 0.00001 -0.00066 -0.00065 3.14134 D69 3.13909 0.00004 0.00002 0.00097 0.00099 3.14008 D70 -0.00177 0.00005 -0.00001 0.00162 0.00161 -0.00017 D71 -3.07842 -0.00051 -0.00036 0.01263 0.01230 -3.06612 D72 0.06733 -0.00047 0.00224 -0.01958 -0.01736 0.04997 D73 0.76580 -0.00226 -0.00149 -0.08084 -0.08233 0.68347 D74 -2.43898 -0.00206 -0.00136 -0.07372 -0.07507 -2.51405 D75 3.10787 0.00004 0.00017 0.00432 0.00450 3.11237 D76 0.01193 -0.00014 0.00031 -0.00156 -0.00124 0.01068 D77 0.03100 -0.00017 0.00005 -0.00297 -0.00293 0.02808 D78 -3.06493 -0.00035 0.00019 -0.00885 -0.00867 -3.07361 D79 -3.11710 -0.00005 -0.00006 -0.00299 -0.00304 -3.12014 D80 0.05106 -0.00019 -0.00082 -0.01020 -0.01102 0.04004 D81 -0.03599 0.00020 0.00007 0.00403 0.00410 -0.03189 D82 3.13217 0.00006 -0.00069 -0.00318 -0.00388 3.12829 D83 -0.00745 0.00001 -0.00008 0.00004 -0.00003 -0.00748 D84 -3.12571 -0.00008 0.00004 -0.00241 -0.00236 -3.12807 D85 3.08764 0.00021 -0.00021 0.00620 0.00599 3.09362 D86 -0.03062 0.00011 -0.00009 0.00375 0.00365 -0.02697 D87 0.01748 -0.00006 -0.00017 -0.00211 -0.00227 0.01520 D88 -3.12748 -0.00004 -0.00027 -0.00212 -0.00239 -3.12987 D89 3.13308 0.00006 0.00059 0.00498 0.00556 3.13864 D90 -0.01188 0.00008 0.00048 0.00497 0.00544 -0.00644 D91 -0.03609 -0.00001 0.00002 -0.00085 -0.00083 -0.03692 D92 3.13182 -0.00015 -0.00074 -0.00802 -0.00876 3.12306 D93 -0.01148 0.00011 -0.00002 0.00188 0.00186 -0.00962 D94 -3.13564 -0.00007 0.00028 0.00018 0.00046 -3.13518 D95 3.10665 0.00021 -0.00014 0.00434 0.00420 3.11085 D96 -0.01752 0.00003 0.00016 0.00265 0.00281 -0.01471 D97 0.00636 -0.00008 0.00014 -0.00082 -0.00069 0.00567 D98 3.13067 0.00009 -0.00016 0.00085 0.00069 3.13136 D99 -3.13177 -0.00010 0.00025 -0.00081 -0.00056 -3.13233 D100 -0.00746 0.00007 -0.00005 0.00087 0.00082 -0.00664 D101 0.85805 0.00106 0.00150 0.15559 0.15707 1.01513 D102 2.95379 0.00036 0.00202 0.15268 0.15471 3.10850 D103 -1.25748 0.00074 0.00182 0.15422 0.15604 -1.10145 D104 -1.27031 0.00100 0.00139 0.15932 0.16072 -1.10959 D105 0.82543 0.00030 0.00192 0.15641 0.15836 0.98378 D106 2.89734 0.00068 0.00172 0.15795 0.15968 3.05702 D107 2.95870 0.00071 0.00175 0.15177 0.15349 3.11219 D108 -1.22875 0.00001 0.00227 0.14886 0.15113 -1.07762 D109 0.84316 0.00039 0.00207 0.15040 0.15245 0.99562 D110 3.13980 0.00049 0.00058 0.01147 0.01204 -3.13134 D111 -1.05677 0.00055 0.00061 0.01455 0.01516 -1.04162 D112 1.05508 0.00054 0.00082 0.01548 0.01631 1.07138 D113 -0.99105 -0.00090 0.00074 0.00017 0.00090 -0.99015 D114 1.09556 -0.00084 0.00077 0.00325 0.00402 1.09958 D115 -3.07578 -0.00085 0.00098 0.00419 0.00517 -3.07061 D116 1.05280 0.00025 0.00056 0.01138 0.01194 1.06474 D117 3.13941 0.00031 0.00059 0.01446 0.01506 -3.12872 D118 -1.03193 0.00030 0.00081 0.01540 0.01621 -1.01572 D119 3.13522 -0.00059 0.00080 -0.00162 -0.00083 3.13439 D120 -1.05217 -0.00070 0.00065 -0.00462 -0.00397 -1.05614 D121 1.04544 -0.00083 0.00085 -0.00498 -0.00414 1.04130 D122 0.99427 0.00091 0.00062 0.01019 0.01081 1.00508 D123 3.09007 0.00080 0.00047 0.00720 0.00767 3.09774 D124 -1.09551 0.00067 0.00067 0.00684 0.00751 -1.08800 D125 -1.04477 -0.00003 0.00069 -0.00196 -0.00127 -1.04604 D126 1.05103 -0.00014 0.00055 -0.00496 -0.00441 1.04662 D127 -3.13455 -0.00027 0.00075 -0.00532 -0.00457 -3.13912 Item Value Threshold Converged? Maximum Force 0.003316 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.324910 0.001800 NO RMS Displacement 0.069867 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015508 3.227522 0.030883 2 6 0 -1.197639 2.487912 0.017238 3 6 0 1.172822 2.486994 0.011082 4 6 0 -1.213731 1.082906 -0.020748 5 6 0 1.230771 1.083145 -0.027296 6 6 0 0.011104 0.358571 -0.044725 7 1 0 -2.157623 2.996832 0.038049 8 1 0 2.124290 3.008444 0.021793 9 8 0 0.014321 -0.977964 -0.083405 10 1 0 -0.937703 -1.270909 -0.115865 11 6 0 2.559889 0.475686 -0.045032 12 1 0 3.378186 1.210126 -0.053383 13 7 0 2.784135 -0.786911 -0.056568 14 6 0 4.051207 -1.376265 -0.076017 15 6 0 3.987035 -2.793648 -0.112579 16 6 0 5.309757 -0.750080 -0.065287 17 6 0 5.159678 -3.554590 -0.141887 18 6 0 6.474019 -1.509888 -0.092512 19 6 0 6.392675 -2.909653 -0.131668 20 1 0 5.376835 0.334101 -0.035187 21 1 0 5.081974 -4.636918 -0.169662 22 1 0 7.443462 -1.019903 -0.083536 23 1 0 7.303803 -3.501567 -0.153135 24 8 0 2.782323 -3.399229 -0.115356 25 1 0 2.132370 -2.660374 -0.056852 26 6 0 -2.497817 0.409122 -0.035190 27 1 0 -3.385156 1.053627 -0.079274 28 7 0 -2.624194 -0.878630 -0.025656 29 6 0 -3.899679 -1.473617 -0.132403 30 6 0 -4.915244 -0.994974 -0.971991 31 6 0 -4.114548 -2.654560 0.610496 32 6 0 -6.138843 -1.656094 -1.050294 33 6 0 -5.343020 -3.312384 0.533896 34 6 0 -6.349233 -2.811324 -0.290633 35 1 0 -4.720588 -0.121592 -1.589510 36 1 0 -6.914017 -1.283841 -1.713382 37 1 0 -5.487166 -4.212341 1.123267 38 1 0 -7.298273 -3.336640 -0.350069 39 6 0 -0.040192 4.766010 0.113738 40 6 0 1.353393 5.379025 -0.143925 41 1 0 1.754919 5.095037 -1.122811 42 1 0 1.292534 6.471856 -0.110924 43 1 0 2.079816 5.074016 0.618252 44 6 0 -1.021932 5.345830 -0.932602 45 1 0 -1.028813 6.440450 -0.877580 46 1 0 -0.734086 5.060382 -1.950939 47 1 0 -2.051012 5.009607 -0.767922 48 6 0 -0.506150 5.185036 1.530879 49 1 0 -0.526059 6.277765 1.620616 50 1 0 -1.512967 4.812630 1.750779 51 1 0 0.169349 4.792805 2.299682 52 8 0 -3.150305 -3.159265 1.423251 53 1 0 -2.367266 -2.587226 1.336700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1548295 0.0961764 0.0612381 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2518.9937252948 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.17953935 A.U. after 12 cycles Convg = 0.6852D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.003113125 RMS 0.000498626 Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 7.44D-01 RLast= 5.03D-01 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00173 0.00239 0.00244 0.00293 0.00387 Eigenvalues --- 0.00639 0.00880 0.01243 0.01302 0.01370 Eigenvalues --- 0.01405 0.01531 0.01537 0.01737 0.01899 Eigenvalues --- 0.01945 0.01976 0.02010 0.02065 0.02075 Eigenvalues --- 0.02087 0.02092 0.02100 0.02110 0.02118 Eigenvalues --- 0.02122 0.02123 0.02145 0.02145 0.02146 Eigenvalues --- 0.02150 0.02151 0.02157 0.02157 0.02159 Eigenvalues --- 0.02160 0.02252 0.02329 0.02834 0.03341 Eigenvalues --- 0.03564 0.04945 0.05215 0.05269 0.05375 Eigenvalues --- 0.05467 0.05469 0.05492 0.05556 0.05836 Eigenvalues --- 0.06597 0.08325 0.14947 0.15063 0.15519 Eigenvalues --- 0.15624 0.15844 0.15903 0.15973 0.15994 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16014 0.16053 0.16134 0.16300 Eigenvalues --- 0.16535 0.16918 0.19791 0.21579 0.21998 Eigenvalues --- 0.22009 0.22221 0.22479 0.22534 0.23391 Eigenvalues --- 0.23562 0.24099 0.24436 0.24580 0.24720 Eigenvalues --- 0.24934 0.25011 0.25114 0.25328 0.26787 Eigenvalues --- 0.27079 0.27801 0.28240 0.28422 0.28649 Eigenvalues --- 0.28938 0.30837 0.33268 0.33569 0.33847 Eigenvalues --- 0.33990 0.34099 0.34128 0.34134 0.34137 Eigenvalues --- 0.34141 0.34170 0.34246 0.34268 0.34866 Eigenvalues --- 0.35242 0.35246 0.35246 0.35249 0.35279 Eigenvalues --- 0.35282 0.35341 0.35362 0.35554 0.37310 Eigenvalues --- 0.39290 0.39946 0.41155 0.41536 0.41831 Eigenvalues --- 0.42072 0.42143 0.42853 0.45144 0.45214 Eigenvalues --- 0.45371 0.45484 0.45643 0.45864 0.45939 Eigenvalues --- 0.46284 0.46347 0.46621 0.46677 0.47012 Eigenvalues --- 0.51908 0.53888 0.54012 0.55058 0.57281 Eigenvalues --- 0.63437 0.74450 0.763581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.07808. Iteration 1 RMS(Cart)= 0.10308804 RMS(Int)= 0.00300071 Iteration 2 RMS(Cart)= 0.00599393 RMS(Int)= 0.00003922 Iteration 3 RMS(Cart)= 0.00002099 RMS(Int)= 0.00003847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63523 0.00051 0.00009 0.00073 0.00083 2.63606 R2 2.64622 0.00002 0.00000 -0.00046 -0.00043 2.64580 R3 2.91191 -0.00016 0.00041 -0.00326 -0.00285 2.90906 R4 2.65622 0.00005 -0.00003 -0.00009 -0.00014 2.65608 R5 2.05364 0.00026 -0.00005 0.00193 0.00189 2.05553 R6 2.65614 0.00052 0.00001 0.00178 0.00180 2.65795 R7 2.05043 0.00001 -0.00004 -0.00015 -0.00020 2.05024 R8 2.68943 0.00026 0.00003 -0.00002 -0.00012 2.68931 R9 2.74047 0.00084 -0.00022 0.00407 0.00377 2.74425 R10 2.68108 -0.00013 -0.00005 -0.00061 -0.00067 2.68041 R11 2.76177 0.00070 -0.00001 0.00129 0.00127 2.76304 R12 2.52675 0.00216 0.00000 0.00460 0.00457 2.53132 R13 1.88331 0.00061 0.00013 -0.00111 -0.00088 1.88243 R14 3.27652 0.00016 0.00043 0.00476 0.00530 3.28182 R15 2.07791 0.00037 0.00002 0.00106 0.00108 2.07899 R16 2.42340 -0.00121 -0.00009 -0.00053 -0.00062 2.42278 R17 2.64102 -0.00094 0.00004 -0.00291 -0.00287 2.63815 R18 2.68210 0.00018 -0.00006 0.00092 0.00087 2.68297 R19 2.65651 -0.00103 0.00001 -0.00296 -0.00295 2.65355 R20 2.64223 0.00031 0.00001 0.00096 0.00096 2.64319 R21 2.54803 0.00064 -0.00002 0.00166 0.00164 2.54967 R22 2.62771 0.00027 -0.00001 0.00059 0.00058 2.62829 R23 2.05351 0.00017 0.00001 0.00066 0.00067 2.05418 R24 2.62959 0.00018 0.00004 0.00020 0.00023 2.62983 R25 2.05124 -0.00010 -0.00002 -0.00008 -0.00010 2.05114 R26 2.65067 -0.00026 -0.00001 -0.00038 -0.00039 2.65028 R27 2.05275 -0.00009 0.00001 -0.00031 -0.00030 2.05245 R28 2.05362 0.00011 0.00000 0.00035 0.00035 2.05397 R29 1.86286 0.00037 0.00003 0.00095 0.00098 1.86384 R30 2.07414 -0.00042 0.00008 -0.00171 -0.00163 2.07251 R31 2.44526 0.00053 -0.00008 0.00114 0.00107 2.44632 R32 2.66730 -0.00073 -0.00026 -0.00090 -0.00115 2.66615 R33 2.64924 0.00045 -0.00007 0.00189 0.00183 2.65107 R34 2.66759 0.00021 0.00013 0.00067 0.00080 2.66839 R35 2.63236 -0.00001 0.00007 -0.00204 -0.00197 2.63039 R36 2.05452 -0.00043 0.00003 -0.00100 -0.00097 2.05355 R37 2.63733 0.00042 -0.00017 0.00357 0.00340 2.64073 R38 2.56687 0.00025 -0.00009 -0.00031 -0.00040 2.56648 R39 2.64285 -0.00014 -0.00010 0.00180 0.00170 2.64455 R40 2.05203 -0.00004 0.00000 -0.00016 -0.00016 2.05187 R41 2.63437 -0.00045 0.00015 -0.00355 -0.00340 2.63097 R42 2.05108 -0.00006 -0.00001 -0.00001 -0.00002 2.05106 R43 2.05291 0.00006 0.00000 0.00010 0.00010 2.05301 R44 2.91793 -0.00173 0.00060 -0.00591 -0.00531 2.91262 R45 2.92440 -0.00096 -0.00008 -0.00208 -0.00216 2.92224 R46 2.92815 -0.00110 -0.00001 -0.00289 -0.00290 2.92525 R47 2.07017 0.00041 -0.00017 0.00154 0.00138 2.07155 R48 2.06929 0.00030 0.00007 -0.00014 -0.00007 2.06922 R49 2.07150 -0.00019 -0.00008 -0.00034 -0.00042 2.07108 R50 2.07119 0.00026 0.00001 0.00072 0.00073 2.07191 R51 2.07125 -0.00009 0.00002 -0.00067 -0.00064 2.07061 R52 2.06938 0.00003 -0.00002 0.00116 0.00114 2.07052 R53 2.07225 0.00026 0.00002 0.00041 0.00044 2.07269 R54 2.07072 0.00004 -0.00001 0.00013 0.00012 2.07083 R55 2.07113 -0.00009 -0.00001 -0.00032 -0.00034 2.07079 R56 1.83981 0.00033 0.00005 -0.00044 -0.00038 1.83943 A1 2.02501 0.00004 -0.00029 0.00259 0.00227 2.02729 A2 2.11354 -0.00152 -0.00027 -0.01249 -0.01281 2.10073 A3 2.14403 0.00148 0.00055 0.01046 0.01096 2.15499 A4 2.14137 0.00013 0.00017 -0.00006 0.00007 2.14144 A5 2.09471 -0.00007 -0.00005 -0.00132 -0.00134 2.09337 A6 2.04711 -0.00006 -0.00012 0.00137 0.00127 2.04837 A7 2.16948 -0.00032 0.00015 -0.00317 -0.00300 2.16648 A8 2.08273 0.00017 0.00010 0.00253 0.00262 2.08535 A9 2.03098 0.00015 -0.00025 0.00062 0.00037 2.03134 A10 2.09363 -0.00014 0.00004 -0.00196 -0.00186 2.09177 A11 2.06556 0.00064 -0.00006 0.00310 0.00324 2.06880 A12 2.12400 -0.00051 0.00002 -0.00114 -0.00138 2.12262 A13 2.06573 0.00029 0.00008 0.00064 0.00068 2.06641 A14 2.04089 0.00068 -0.00012 0.00381 0.00371 2.04460 A15 2.17656 -0.00097 0.00004 -0.00444 -0.00439 2.17217 A16 2.07113 0.00000 -0.00016 0.00199 0.00184 2.07297 A17 2.10749 0.00026 0.00012 -0.00150 -0.00160 2.10588 A18 2.10456 -0.00027 0.00003 -0.00049 -0.00031 2.10425 A19 1.86760 0.00127 0.00036 0.00060 0.00086 1.86846 A20 1.98151 0.00090 -0.00009 0.00593 0.00584 1.98735 A21 2.17532 -0.00089 -0.00003 -0.00339 -0.00342 2.17190 A22 2.12634 -0.00001 0.00012 -0.00252 -0.00240 2.12394 A23 2.18199 -0.00166 0.00020 -0.01106 -0.01086 2.17113 A24 1.96113 0.00029 -0.00012 0.00215 0.00203 1.96315 A25 2.24431 -0.00065 0.00016 -0.00498 -0.00482 2.23949 A26 2.07775 0.00035 -0.00005 0.00284 0.00279 2.08053 A27 2.10146 -0.00033 0.00004 -0.00254 -0.00250 2.09896 A28 2.08170 0.00016 0.00005 -0.00024 -0.00018 2.08152 A29 2.10002 0.00017 -0.00009 0.00278 0.00269 2.10270 A30 2.10140 -0.00006 0.00003 -0.00111 -0.00108 2.10032 A31 2.09427 -0.00014 0.00004 -0.00154 -0.00150 2.09278 A32 2.08751 0.00021 -0.00007 0.00265 0.00257 2.09008 A33 2.08374 0.00007 0.00001 0.00053 0.00054 2.08428 A34 2.07505 0.00007 -0.00003 0.00035 0.00032 2.07537 A35 2.12440 -0.00014 0.00002 -0.00088 -0.00086 2.12353 A36 2.09125 0.00019 0.00002 0.00022 0.00025 2.09150 A37 2.09509 -0.00012 -0.00007 0.00038 0.00031 2.09539 A38 2.09685 -0.00006 0.00005 -0.00061 -0.00055 2.09629 A39 2.11076 -0.00022 -0.00006 0.00006 0.00001 2.11077 A40 2.08324 0.00011 0.00002 0.00018 0.00021 2.08345 A41 2.08918 0.00010 0.00004 -0.00025 -0.00021 2.08897 A42 1.82589 0.00038 0.00038 0.00083 0.00120 1.82710 A43 2.03021 0.00013 0.00021 -0.00372 -0.00347 2.02673 A44 2.15171 -0.00030 -0.00004 0.00062 0.00034 2.15205 A45 2.10101 0.00019 -0.00015 0.00351 0.00339 2.10440 A46 2.10274 0.00311 -0.00022 0.01150 0.01128 2.11402 A47 2.16035 0.00190 -0.00031 0.01123 0.01091 2.17126 A48 2.03801 -0.00137 0.00016 -0.00697 -0.00682 2.03119 A49 2.08350 -0.00053 0.00012 -0.00376 -0.00366 2.07984 A50 2.10360 0.00007 -0.00010 0.00198 0.00187 2.10546 A51 2.07685 0.00024 -0.00023 0.00527 0.00504 2.08189 A52 2.10204 -0.00032 0.00032 -0.00713 -0.00681 2.09523 A53 2.09373 0.00026 -0.00004 0.00160 0.00155 2.09528 A54 2.11494 -0.00058 -0.00009 0.00132 0.00124 2.11618 A55 2.07437 0.00032 0.00012 -0.00288 -0.00276 2.07161 A56 2.08708 0.00029 -0.00001 0.00151 0.00150 2.08857 A57 2.09288 0.00002 0.00001 -0.00008 -0.00007 2.09281 A58 2.10304 -0.00030 0.00000 -0.00140 -0.00140 2.10164 A59 2.09254 0.00003 -0.00007 0.00089 0.00082 2.09336 A60 2.06908 -0.00004 0.00015 -0.00265 -0.00250 2.06658 A61 2.12155 0.00001 -0.00008 0.00177 0.00169 2.12324 A62 2.10550 -0.00012 0.00010 -0.00192 -0.00183 2.10367 A63 2.09571 -0.00012 -0.00003 -0.00051 -0.00054 2.09516 A64 2.08187 0.00024 -0.00007 0.00251 0.00244 2.08431 A65 1.95298 0.00077 0.00099 0.00916 0.01016 1.96314 A66 1.92612 -0.00021 0.00004 -0.01418 -0.01416 1.91196 A67 1.90074 -0.00035 -0.00003 -0.00309 -0.00320 1.89754 A68 1.88702 -0.00063 -0.00058 0.00357 0.00302 1.89004 A69 1.89300 -0.00009 -0.00045 0.00607 0.00561 1.89861 A70 1.90317 0.00051 0.00000 -0.00138 -0.00144 1.90173 A71 1.95734 -0.00109 0.00064 -0.00610 -0.00548 1.95186 A72 1.91880 -0.00063 0.00030 -0.00525 -0.00497 1.91383 A73 1.95152 0.00056 -0.00034 0.00669 0.00636 1.95788 A74 1.88180 0.00047 -0.00035 -0.00299 -0.00338 1.87842 A75 1.88207 0.00066 -0.00022 0.00661 0.00638 1.88845 A76 1.86875 0.00009 -0.00007 0.00121 0.00115 1.86990 A77 1.92222 -0.00016 -0.00020 0.00318 0.00298 1.92520 A78 1.94337 -0.00045 -0.00026 -0.00156 -0.00182 1.94155 A79 1.96000 -0.00015 0.00028 -0.00681 -0.00654 1.95346 A80 1.88429 0.00027 0.00004 0.00161 0.00166 1.88595 A81 1.86836 0.00029 0.00023 0.00256 0.00279 1.87115 A82 1.88236 0.00025 -0.00008 0.00142 0.00133 1.88369 A83 1.92813 0.00020 -0.00010 0.00223 0.00212 1.93025 A84 1.94758 -0.00067 0.00029 -0.00556 -0.00526 1.94232 A85 1.93845 -0.00011 -0.00022 0.00078 0.00056 1.93900 A86 1.88132 0.00027 0.00010 -0.00045 -0.00035 1.88097 A87 1.88641 0.00004 -0.00004 0.00143 0.00139 1.88780 A88 1.87958 0.00031 -0.00003 0.00172 0.00169 1.88127 A89 1.87489 -0.00002 -0.00011 0.00012 0.00001 1.87490 D1 -0.00532 0.00007 -0.00016 0.00708 0.00692 0.00160 D2 3.13433 -0.00003 -0.00011 0.00460 0.00447 3.13880 D3 -3.11050 -0.00008 0.00003 -0.00971 -0.00957 -3.12007 D4 0.02915 -0.00018 0.00008 -0.01219 -0.01202 0.01713 D5 0.00561 0.00003 0.00020 -0.00320 -0.00301 0.00261 D6 -3.14012 -0.00007 0.00042 -0.00534 -0.00495 3.13812 D7 3.11010 0.00011 -0.00001 0.01338 0.01350 3.12360 D8 -0.03563 0.00001 0.00021 0.01125 0.01155 -0.02408 D9 -2.95949 -0.00009 0.00142 -0.05713 -0.05570 -3.01519 D10 -0.85740 -0.00052 0.00137 -0.05620 -0.05487 -0.91228 D11 1.23117 -0.00024 0.00138 -0.06839 -0.06699 1.16417 D12 0.22105 -0.00022 0.00164 -0.07487 -0.07321 0.14784 D13 2.32313 -0.00064 0.00160 -0.07395 -0.07238 2.25075 D14 -1.87148 -0.00036 0.00160 -0.08614 -0.08451 -1.95599 D15 0.00185 -0.00009 0.00007 -0.00592 -0.00584 -0.00399 D16 -3.13914 -0.00003 0.00039 -0.00489 -0.00449 3.13955 D17 -3.13786 0.00001 0.00002 -0.00350 -0.00344 -3.14130 D18 0.00434 0.00007 0.00034 -0.00247 -0.00210 0.00225 D19 -0.00229 -0.00011 -0.00015 -0.00184 -0.00197 -0.00426 D20 3.14034 -0.00013 0.00026 -0.00626 -0.00600 3.13434 D21 -3.13985 -0.00001 -0.00036 0.00023 -0.00009 -3.13994 D22 0.00278 -0.00003 0.00005 -0.00419 -0.00412 -0.00134 D23 0.00173 0.00000 0.00000 0.00049 0.00048 0.00221 D24 -3.13944 0.00018 -0.00072 0.01398 0.01325 -3.12618 D25 -3.14049 -0.00005 -0.00034 -0.00058 -0.00091 -3.14140 D26 0.00153 0.00012 -0.00105 0.01292 0.01187 0.01340 D27 0.06523 -0.00051 -0.00075 -0.00908 -0.00981 0.05542 D28 -3.10090 0.00062 0.00148 0.01025 0.01171 -3.08919 D29 -3.07574 -0.00045 -0.00042 -0.00803 -0.00844 -3.08419 D30 0.04131 0.00068 0.00181 0.01130 0.01308 0.05438 D31 -0.00152 0.00009 0.00004 0.00318 0.00321 0.00169 D32 3.13965 -0.00009 0.00075 -0.01030 -0.00955 3.13010 D33 3.13895 0.00012 -0.00041 0.00798 0.00757 -3.13667 D34 -0.00307 -0.00006 0.00030 -0.00549 -0.00519 -0.00827 D35 -0.02746 0.00032 0.00103 0.04825 0.04928 0.02182 D36 3.11968 0.00010 0.00015 0.04490 0.04506 -3.11845 D37 3.11524 0.00029 0.00147 0.04351 0.04498 -3.12297 D38 -0.02080 0.00007 0.00059 0.04016 0.04075 0.01995 D39 0.02762 0.00009 -0.00334 0.03109 0.02774 0.05536 D40 -3.11354 0.00027 -0.00407 0.04484 0.04074 -3.07280 D41 3.13944 0.00048 0.00102 0.00275 0.00377 -3.13997 D42 0.00383 0.00023 0.00008 -0.00088 -0.00080 0.00304 D43 -3.12069 0.00011 0.00001 0.00129 0.00131 -3.11938 D44 0.01964 0.00044 0.00077 0.00628 0.00703 0.02668 D45 3.13685 0.00046 0.00097 0.00737 0.00836 -3.13797 D46 -0.00763 0.00068 0.00151 0.01104 0.01255 0.00492 D47 -0.00361 0.00016 0.00030 0.00293 0.00322 -0.00039 D48 3.13509 0.00039 0.00083 0.00659 0.00741 -3.14068 D49 -3.13831 -0.00041 -0.00093 -0.00642 -0.00734 3.13754 D50 0.00368 -0.00028 -0.00062 -0.00454 -0.00515 -0.00147 D51 0.00195 -0.00006 -0.00013 -0.00115 -0.00128 0.00067 D52 -3.13924 0.00007 0.00018 0.00073 0.00091 -3.13834 D53 0.00267 -0.00015 -0.00027 -0.00282 -0.00308 -0.00041 D54 -3.14150 0.00000 0.00003 -0.00007 -0.00004 -3.14154 D55 -3.13600 -0.00038 -0.00081 -0.00651 -0.00732 3.13986 D56 0.00301 -0.00023 -0.00052 -0.00377 -0.00428 -0.00127 D57 -0.03353 0.00122 0.00454 0.03992 0.04445 0.01093 D58 3.10517 0.00144 0.00508 0.04357 0.04865 -3.12936 D59 0.00062 -0.00004 -0.00007 -0.00070 -0.00076 -0.00015 D60 -3.14106 0.00004 0.00011 0.00050 0.00061 -3.14045 D61 -3.14137 -0.00018 -0.00038 -0.00257 -0.00295 3.13886 D62 0.00013 -0.00009 -0.00020 -0.00137 -0.00157 -0.00144 D63 -0.00005 0.00005 0.00007 0.00093 0.00100 0.00095 D64 3.14020 0.00006 0.00012 0.00114 0.00126 3.14146 D65 -3.13899 -0.00011 -0.00023 -0.00190 -0.00212 -3.14111 D66 0.00126 -0.00009 -0.00019 -0.00169 -0.00187 -0.00061 D67 -0.00160 0.00005 0.00010 0.00083 0.00092 -0.00068 D68 3.14134 0.00003 0.00005 0.00062 0.00067 -3.14118 D69 3.14008 -0.00003 -0.00008 -0.00037 -0.00045 3.13963 D70 -0.00017 -0.00005 -0.00013 -0.00058 -0.00071 -0.00087 D71 -3.06612 -0.00071 -0.00096 -0.00934 -0.01033 -3.07645 D72 0.04997 0.00046 0.00136 0.01064 0.01202 0.06200 D73 0.68347 -0.00094 0.00643 -0.15082 -0.14440 0.53907 D74 -2.51405 -0.00095 0.00586 -0.14033 -0.13446 -2.64851 D75 3.11237 -0.00013 -0.00035 0.00182 0.00151 3.11388 D76 0.01068 -0.00008 0.00010 -0.00127 -0.00114 0.00954 D77 0.02808 -0.00009 0.00023 -0.00885 -0.00861 0.01946 D78 -3.07361 -0.00004 0.00068 -0.01193 -0.01127 -3.08487 D79 -3.12014 0.00004 0.00024 0.00059 0.00088 -3.11927 D80 0.04004 0.00020 0.00086 -0.00180 -0.00090 0.03913 D81 -0.03189 0.00011 -0.00032 0.01111 0.01077 -0.02112 D82 3.12829 0.00027 0.00030 0.00872 0.00899 3.13728 D83 -0.00748 0.00000 0.00000 0.00078 0.00080 -0.00668 D84 -3.12807 0.00001 0.00018 -0.00095 -0.00076 -3.12883 D85 3.09362 -0.00003 -0.00047 0.00420 0.00375 3.09737 D86 -0.02697 -0.00003 -0.00029 0.00247 0.00218 -0.02478 D87 0.01520 -0.00004 0.00018 -0.00530 -0.00512 0.01008 D88 -3.12987 0.00003 0.00019 -0.00295 -0.00277 -3.13265 D89 3.13864 -0.00021 -0.00043 -0.00292 -0.00335 3.13529 D90 -0.00644 -0.00014 -0.00043 -0.00057 -0.00100 -0.00743 D91 -0.03692 0.00018 0.00007 0.02362 0.02369 -0.01323 D92 3.12306 0.00034 0.00068 0.02121 0.02189 -3.13824 D93 -0.00962 0.00006 -0.00014 0.00507 0.00493 -0.00470 D94 -3.13518 -0.00005 -0.00004 -0.00066 -0.00070 -3.13588 D95 3.11085 0.00005 -0.00033 0.00684 0.00651 3.11736 D96 -0.01471 -0.00005 -0.00022 0.00111 0.00089 -0.01382 D97 0.00567 -0.00004 0.00005 -0.00279 -0.00274 0.00293 D98 3.13136 0.00006 -0.00005 0.00287 0.00282 3.13418 D99 -3.13233 -0.00010 0.00004 -0.00520 -0.00516 -3.13749 D100 -0.00664 0.00000 -0.00006 0.00046 0.00040 -0.00624 D101 1.01513 0.00021 -0.01226 -0.00233 -0.01462 1.00051 D102 3.10850 -0.00033 -0.01208 -0.01364 -0.02572 3.08278 D103 -1.10145 -0.00027 -0.01218 -0.01134 -0.02353 -1.12498 D104 -1.10959 0.00041 -0.01255 0.00718 -0.00539 -1.11498 D105 0.98378 -0.00013 -0.01236 -0.00413 -0.01649 0.96729 D106 3.05702 -0.00007 -0.01247 -0.00183 -0.01430 3.04272 D107 3.11219 0.00019 -0.01198 0.00351 -0.00847 3.10372 D108 -1.07762 -0.00035 -0.01180 -0.00780 -0.01957 -1.09719 D109 0.99562 -0.00029 -0.01190 -0.00550 -0.01738 0.97823 D110 -3.13134 -0.00013 -0.00094 -0.00327 -0.00420 -3.13554 D111 -1.04162 -0.00019 -0.00118 -0.00015 -0.00133 -1.04294 D112 1.07138 -0.00029 -0.00127 -0.00421 -0.00547 1.06591 D113 -0.99015 0.00028 -0.00007 0.00151 0.00144 -0.98871 D114 1.09958 0.00023 -0.00031 0.00462 0.00430 1.10388 D115 -3.07061 0.00012 -0.00040 0.00056 0.00016 -3.07045 D116 1.06474 0.00011 -0.00093 0.00999 0.00905 1.07379 D117 -3.12872 0.00005 -0.00118 0.01311 0.01192 -3.11680 D118 -1.01572 -0.00005 -0.00127 0.00904 0.00777 -1.00795 D119 3.13439 0.00035 0.00006 0.01873 0.01880 -3.13000 D120 -1.05614 0.00038 0.00031 0.01600 0.01631 -1.03983 D121 1.04130 0.00024 0.00032 0.01496 0.01529 1.05659 D122 1.00508 -0.00033 -0.00084 0.00572 0.00488 1.00996 D123 3.09774 -0.00030 -0.00060 0.00299 0.00240 3.10014 D124 -1.08800 -0.00044 -0.00059 0.00195 0.00137 -1.08663 D125 -1.04604 0.00019 0.00010 -0.00120 -0.00111 -1.04714 D126 1.04662 0.00022 0.00034 -0.00393 -0.00359 1.04303 D127 -3.13912 0.00008 0.00036 -0.00497 -0.00462 3.13945 Item Value Threshold Converged? Maximum Force 0.003113 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.416489 0.001800 NO RMS Displacement 0.105784 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008300 3.243793 0.035081 2 6 0 -1.193097 2.507837 0.012844 3 6 0 1.179168 2.502064 0.029804 4 6 0 -1.213692 1.102661 -0.011589 5 6 0 1.231751 1.096819 0.000964 6 6 0 0.010109 0.376352 -0.019216 7 1 0 -2.151693 3.021878 0.018154 8 1 0 2.132357 3.020086 0.043030 9 8 0 0.009529 -0.962539 -0.060177 10 1 0 -0.940777 -1.252184 -0.133083 11 6 0 2.556848 0.478882 -0.009990 12 1 0 3.385390 1.201668 0.027934 13 7 0 2.767190 -0.784828 -0.060180 14 6 0 4.032820 -1.373943 -0.068731 15 6 0 3.972083 -2.789603 -0.157887 16 6 0 5.286282 -0.745073 0.002929 17 6 0 5.148538 -3.545968 -0.174400 18 6 0 6.453580 -1.501075 -0.014135 19 6 0 6.378431 -2.898692 -0.103191 20 1 0 5.345995 0.337943 0.074557 21 1 0 5.076540 -4.626806 -0.243176 22 1 0 7.420650 -1.009959 0.042596 23 1 0 7.292137 -3.487216 -0.115952 24 8 0 2.768321 -3.394972 -0.227865 25 1 0 2.115396 -2.655941 -0.210286 26 6 0 -2.499505 0.427997 -0.030978 27 1 0 -3.383665 1.075068 -0.079642 28 7 0 -2.627080 -0.859801 0.002653 29 6 0 -3.895348 -1.469845 -0.096780 30 6 0 -4.976255 -0.938623 -0.816177 31 6 0 -4.039646 -2.723928 0.535947 32 6 0 -6.185429 -1.624281 -0.888820 33 6 0 -5.255536 -3.408791 0.462915 34 6 0 -6.321253 -2.859143 -0.244546 35 1 0 -4.850546 0.000661 -1.348005 36 1 0 -7.010528 -1.207922 -1.458757 37 1 0 -5.339583 -4.366784 0.966123 38 1 0 -7.260544 -3.402054 -0.301677 39 6 0 -0.048480 4.781700 0.089908 40 6 0 1.347867 5.413848 -0.071910 41 1 0 1.827915 5.107702 -1.008668 42 1 0 1.258698 6.505101 -0.086248 43 1 0 2.017509 5.155403 0.756303 44 6 0 -0.957263 5.316190 -1.041342 45 1 0 -0.989890 6.411856 -1.017575 46 1 0 -0.587906 5.008685 -2.026033 47 1 0 -1.988200 4.958934 -0.941186 48 6 0 -0.636629 5.215002 1.454666 49 1 0 -0.690264 6.308437 1.522011 50 1 0 -1.649677 4.821200 1.594349 51 1 0 -0.018920 4.851599 2.283633 52 8 0 -3.019280 -3.279894 1.238976 53 1 0 -2.261984 -2.670777 1.184617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1540731 0.0972402 0.0612579 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.8005868873 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.17980562 A.U. after 13 cycles Convg = 0.4107D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.003812649 RMS 0.000526773 Step number 16 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 5.12D-01 RLast= 3.04D-01 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00129 0.00235 0.00250 0.00286 0.00393 Eigenvalues --- 0.00640 0.00981 0.01299 0.01354 0.01388 Eigenvalues --- 0.01520 0.01532 0.01585 0.01735 0.01914 Eigenvalues --- 0.01951 0.01979 0.02023 0.02066 0.02081 Eigenvalues --- 0.02087 0.02092 0.02100 0.02108 0.02117 Eigenvalues --- 0.02123 0.02123 0.02144 0.02145 0.02149 Eigenvalues --- 0.02150 0.02151 0.02157 0.02158 0.02159 Eigenvalues --- 0.02161 0.02319 0.02332 0.02873 0.03494 Eigenvalues --- 0.03752 0.04898 0.05166 0.05338 0.05401 Eigenvalues --- 0.05453 0.05474 0.05492 0.05546 0.06469 Eigenvalues --- 0.06510 0.08590 0.14952 0.15026 0.15489 Eigenvalues --- 0.15546 0.15834 0.15865 0.15972 0.15986 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16045 0.16127 0.16146 0.16307 Eigenvalues --- 0.16510 0.16915 0.19813 0.21603 0.21996 Eigenvalues --- 0.22010 0.22193 0.22500 0.22531 0.23254 Eigenvalues --- 0.23437 0.24097 0.24424 0.24587 0.24726 Eigenvalues --- 0.24919 0.25014 0.25130 0.25355 0.26359 Eigenvalues --- 0.27110 0.27777 0.28254 0.28426 0.28494 Eigenvalues --- 0.29358 0.31872 0.33286 0.33784 0.33828 Eigenvalues --- 0.33995 0.34103 0.34128 0.34134 0.34137 Eigenvalues --- 0.34150 0.34171 0.34246 0.34632 0.34953 Eigenvalues --- 0.35242 0.35246 0.35246 0.35250 0.35279 Eigenvalues --- 0.35282 0.35331 0.35353 0.36264 0.37305 Eigenvalues --- 0.39308 0.39931 0.41123 0.41468 0.41973 Eigenvalues --- 0.42124 0.42184 0.42956 0.45160 0.45198 Eigenvalues --- 0.45376 0.45505 0.45685 0.45857 0.45977 Eigenvalues --- 0.46286 0.46367 0.46625 0.46683 0.47325 Eigenvalues --- 0.51889 0.53927 0.54155 0.55377 0.57273 Eigenvalues --- 0.62705 0.74445 0.764221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.30717. Iteration 1 RMS(Cart)= 0.07554120 RMS(Int)= 0.00189935 Iteration 2 RMS(Cart)= 0.00330842 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00001581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63606 0.00076 -0.00026 0.00095 0.00070 2.63676 R2 2.64580 -0.00087 0.00013 -0.00115 -0.00101 2.64479 R3 2.90906 0.00072 0.00087 -0.00181 -0.00093 2.90813 R4 2.65608 -0.00034 0.00004 -0.00043 -0.00040 2.65569 R5 2.05553 -0.00048 -0.00058 0.00068 0.00010 2.05563 R6 2.65795 -0.00008 -0.00055 0.00084 0.00029 2.65823 R7 2.05024 0.00047 0.00006 0.00073 0.00079 2.05103 R8 2.68931 0.00048 0.00004 0.00103 0.00101 2.69032 R9 2.74425 -0.00030 -0.00116 0.00324 0.00205 2.74629 R10 2.68041 0.00004 0.00021 -0.00006 0.00014 2.68055 R11 2.76304 0.00031 -0.00039 0.00215 0.00175 2.76479 R12 2.53132 0.00025 -0.00140 0.00323 0.00182 2.53314 R13 1.88243 0.00028 0.00027 0.00059 0.00090 1.88333 R14 3.28182 0.00034 -0.00163 0.00179 0.00020 3.28203 R15 2.07899 -0.00022 -0.00033 0.00027 -0.00006 2.07893 R16 2.42278 0.00006 0.00019 -0.00069 -0.00050 2.42228 R17 2.63815 0.00150 0.00088 0.00022 0.00110 2.63925 R18 2.68297 -0.00031 -0.00027 0.00011 -0.00015 2.68281 R19 2.65355 0.00036 0.00091 -0.00139 -0.00048 2.65307 R20 2.64319 -0.00032 -0.00030 -0.00004 -0.00034 2.64285 R21 2.54967 -0.00025 -0.00050 0.00213 0.00163 2.55129 R22 2.62829 0.00011 -0.00018 0.00061 0.00043 2.62872 R23 2.05418 -0.00021 -0.00020 0.00006 -0.00015 2.05403 R24 2.62983 0.00013 -0.00007 0.00055 0.00048 2.63031 R25 2.05114 -0.00003 0.00003 -0.00021 -0.00018 2.05096 R26 2.65028 -0.00024 0.00012 -0.00070 -0.00058 2.64970 R27 2.05245 0.00004 0.00009 -0.00016 -0.00006 2.05239 R28 2.05397 -0.00003 -0.00011 0.00021 0.00010 2.05407 R29 1.86384 -0.00022 -0.00030 0.00056 0.00026 1.86409 R30 2.07251 -0.00016 0.00050 -0.00098 -0.00048 2.07203 R31 2.44632 -0.00014 -0.00033 0.00046 0.00014 2.44646 R32 2.66615 -0.00113 0.00035 -0.00301 -0.00265 2.66350 R33 2.65107 0.00070 -0.00056 0.00162 0.00106 2.65213 R34 2.66839 0.00036 -0.00025 0.00157 0.00132 2.66971 R35 2.63039 -0.00013 0.00060 -0.00085 -0.00025 2.63014 R36 2.05355 -0.00024 0.00030 -0.00091 -0.00061 2.05294 R37 2.64073 -0.00047 -0.00104 0.00084 -0.00020 2.64052 R38 2.56648 -0.00048 0.00012 0.00015 0.00027 2.56675 R39 2.64455 0.00000 -0.00052 0.00051 -0.00001 2.64454 R40 2.05187 0.00003 0.00005 -0.00007 -0.00002 2.05185 R41 2.63097 0.00015 0.00104 -0.00132 -0.00028 2.63070 R42 2.05106 -0.00005 0.00001 -0.00015 -0.00014 2.05091 R43 2.05301 0.00000 -0.00003 0.00009 0.00006 2.05307 R44 2.91262 -0.00106 0.00163 -0.00806 -0.00643 2.90619 R45 2.92224 0.00054 0.00066 -0.00139 -0.00073 2.92151 R46 2.92525 0.00002 0.00089 -0.00277 -0.00188 2.92337 R47 2.07155 -0.00006 -0.00042 0.00147 0.00105 2.07260 R48 2.06922 0.00038 0.00002 0.00094 0.00096 2.07018 R49 2.07108 0.00008 0.00013 0.00001 0.00014 2.07122 R50 2.07191 0.00012 -0.00022 0.00073 0.00051 2.07242 R51 2.07061 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0.09555 -3.08391 D108 -1.09719 0.00008 0.00601 0.08346 0.08947 -1.00773 D109 0.97823 0.00017 0.00534 0.08629 0.09163 1.06986 D110 -3.13554 0.00069 0.00129 -0.00876 -0.00747 3.14018 D111 -1.04294 0.00050 0.00041 -0.00934 -0.00892 -1.05187 D112 1.06591 0.00049 0.00168 -0.01279 -0.01111 1.05480 D113 -0.98871 -0.00004 -0.00044 -0.01422 -0.01467 -1.00338 D114 1.10388 -0.00023 -0.00132 -0.01480 -0.01612 1.08776 D115 -3.07045 -0.00024 -0.00005 -0.01826 -0.01831 -3.08876 D116 1.07379 -0.00038 -0.00278 -0.01539 -0.01817 1.05562 D117 -3.11680 -0.00057 -0.00366 -0.01597 -0.01963 -3.13643 D118 -1.00795 -0.00058 -0.00239 -0.01942 -0.02182 -1.02977 D119 -3.13000 -0.00086 -0.00577 0.00656 0.00078 -3.12922 D120 -1.03983 -0.00073 -0.00501 0.00706 0.00205 -1.03778 D121 1.05659 -0.00069 -0.00470 0.00590 0.00120 1.05779 D122 1.00996 0.00003 -0.00150 0.00772 0.00621 1.01617 D123 3.10014 0.00016 -0.00074 0.00822 0.00748 3.10762 D124 -1.08663 0.00020 -0.00042 0.00706 0.00663 -1.08000 D125 -1.04714 0.00056 0.00034 0.01053 0.01088 -1.03627 D126 1.04303 0.00068 0.00110 0.01103 0.01214 1.05517 D127 3.13945 0.00073 0.00142 0.00987 0.01130 -3.13244 Item Value Threshold Converged? Maximum Force 0.003813 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.431327 0.001800 NO RMS Displacement 0.075751 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005157 3.249284 0.043567 2 6 0 -1.183764 2.519522 0.014984 3 6 0 1.189107 2.503004 0.033364 4 6 0 -1.211539 1.114855 -0.018059 5 6 0 1.234621 1.097702 -0.008990 6 6 0 0.009545 0.383058 -0.032967 7 1 0 -2.139855 3.038267 0.024025 8 1 0 2.143862 3.018874 0.051388 9 8 0 0.002528 -0.956634 -0.078374 10 1 0 -0.951899 -1.241221 -0.114660 11 6 0 2.557427 0.472822 -0.025538 12 1 0 3.390259 1.191521 -0.013948 13 7 0 2.759772 -0.792638 -0.052404 14 6 0 4.021586 -1.391004 -0.071436 15 6 0 3.948123 -2.807666 -0.127753 16 6 0 5.281123 -0.771712 -0.038140 17 6 0 5.117656 -3.574158 -0.151948 18 6 0 6.441897 -1.537919 -0.062204 19 6 0 6.354306 -2.936155 -0.119792 20 1 0 5.351653 0.311924 0.008873 21 1 0 5.036265 -4.655548 -0.195437 22 1 0 7.413644 -1.053614 -0.035331 23 1 0 7.262769 -3.532689 -0.138189 24 8 0 2.737770 -3.404999 -0.158975 25 1 0 2.089003 -2.662188 -0.139299 26 6 0 -2.501666 0.446517 -0.048191 27 1 0 -3.381838 1.098718 -0.094897 28 7 0 -2.637937 -0.840069 -0.001815 29 6 0 -3.902172 -1.454510 -0.105521 30 6 0 -4.980353 -0.944948 -0.845475 31 6 0 -4.043879 -2.699546 0.546913 32 6 0 -6.182656 -1.642307 -0.918260 33 6 0 -5.253000 -3.396013 0.473296 34 6 0 -6.315432 -2.867007 -0.254268 35 1 0 -4.856122 -0.017299 -1.397041 36 1 0 -7.004978 -1.244527 -1.505208 37 1 0 -5.335098 -4.345372 0.992764 38 1 0 -7.250300 -3.417489 -0.312036 39 6 0 -0.024705 4.786802 0.101901 40 6 0 1.386984 5.396301 0.074431 41 1 0 1.907746 5.160800 -0.861652 42 1 0 1.315161 6.486900 0.148867 43 1 0 2.004519 5.052705 0.912228 44 6 0 -0.808425 5.340772 -1.110122 45 1 0 -0.836128 6.436570 -1.076056 46 1 0 -0.338896 5.041792 -2.053993 47 1 0 -1.845356 4.987943 -1.124154 48 6 0 -0.727452 5.227291 1.407760 49 1 0 -0.774734 6.321580 1.470821 50 1 0 -1.752737 4.844146 1.456656 51 1 0 -0.190224 4.857647 2.288440 52 8 0 -3.028195 -3.230081 1.276161 53 1 0 -2.281337 -2.606688 1.231565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535394 0.0974871 0.0613198 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.9052306349 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.18008013 A.U. after 12 cycles Convg = 0.4836D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.001391111 RMS 0.000317663 Step number 17 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 7.42D-01 RLast= 3.80D-01 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00162 0.00232 0.00246 0.00313 0.00392 Eigenvalues --- 0.00653 0.01019 0.01301 0.01356 0.01408 Eigenvalues --- 0.01515 0.01534 0.01575 0.01793 0.01919 Eigenvalues --- 0.01959 0.01980 0.02020 0.02069 0.02079 Eigenvalues --- 0.02087 0.02092 0.02099 0.02111 0.02119 Eigenvalues --- 0.02123 0.02129 0.02144 0.02145 0.02149 Eigenvalues --- 0.02151 0.02153 0.02157 0.02158 0.02159 Eigenvalues --- 0.02162 0.02301 0.02345 0.02958 0.03487 Eigenvalues --- 0.03721 0.04929 0.05195 0.05325 0.05419 Eigenvalues --- 0.05443 0.05472 0.05488 0.05596 0.06234 Eigenvalues --- 0.06504 0.08522 0.14990 0.15124 0.15504 Eigenvalues --- 0.15725 0.15828 0.15879 0.15964 0.15980 Eigenvalues --- 0.15994 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16016 0.16048 0.16132 0.16255 0.16423 Eigenvalues --- 0.16909 0.17313 0.19810 0.21613 0.21997 Eigenvalues --- 0.22016 0.22256 0.22487 0.22541 0.23395 Eigenvalues --- 0.23677 0.24150 0.24418 0.24721 0.24777 Eigenvalues --- 0.24937 0.25014 0.25222 0.25387 0.26453 Eigenvalues --- 0.27097 0.27803 0.28254 0.28491 0.28586 Eigenvalues --- 0.30283 0.31177 0.33241 0.33743 0.33865 Eigenvalues --- 0.33921 0.34111 0.34131 0.34135 0.34144 Eigenvalues --- 0.34157 0.34173 0.34320 0.34378 0.34858 Eigenvalues --- 0.35242 0.35246 0.35246 0.35252 0.35279 Eigenvalues --- 0.35288 0.35342 0.35367 0.35700 0.37366 Eigenvalues --- 0.39205 0.39970 0.41164 0.41324 0.41897 Eigenvalues --- 0.42060 0.42132 0.42955 0.45159 0.45218 Eigenvalues --- 0.45354 0.45505 0.45664 0.45856 0.45952 Eigenvalues --- 0.46283 0.46341 0.46628 0.46685 0.47374 Eigenvalues --- 0.51851 0.53920 0.54191 0.55406 0.57251 Eigenvalues --- 0.62050 0.74448 0.764451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.15143. Iteration 1 RMS(Cart)= 0.05275158 RMS(Int)= 0.00123404 Iteration 2 RMS(Cart)= 0.00177759 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63676 0.00034 -0.00011 0.00110 0.00099 2.63776 R2 2.64479 -0.00025 0.00015 -0.00143 -0.00127 2.64352 R3 2.90813 0.00112 0.00014 0.00279 0.00293 2.91106 R4 2.65569 -0.00036 0.00006 -0.00104 -0.00098 2.65471 R5 2.05563 -0.00024 -0.00002 -0.00019 -0.00021 2.05542 R6 2.65823 -0.00015 -0.00004 0.00035 0.00030 2.65854 R7 2.05103 -0.00010 -0.00012 0.00017 0.00005 2.05108 R8 2.69032 0.00019 -0.00015 0.00104 0.00089 2.69121 R9 2.74629 -0.00117 -0.00031 -0.00288 -0.00318 2.74311 R10 2.68055 -0.00023 -0.00002 -0.00035 -0.00038 2.68017 R11 2.76479 -0.00025 -0.00027 -0.00112 -0.00139 2.76341 R12 2.53314 -0.00041 -0.00028 -0.00096 -0.00123 2.53191 R13 1.88333 -0.00003 -0.00014 -0.00002 -0.00016 1.88316 R14 3.28203 0.00012 -0.00003 0.00305 0.00301 3.28504 R15 2.07893 -0.00017 0.00001 -0.00058 -0.00057 2.07836 R16 2.42228 0.00024 0.00008 0.00056 0.00064 2.42292 R17 2.63925 0.00101 -0.00017 0.00266 0.00249 2.64174 R18 2.68281 -0.00015 0.00002 -0.00016 -0.00014 2.68267 R19 2.65307 0.00043 0.00007 0.00012 0.00020 2.65327 R20 2.64285 -0.00031 0.00005 -0.00072 -0.00067 2.64218 R21 2.55129 -0.00116 -0.00025 -0.00229 -0.00253 2.54876 R22 2.62872 -0.00003 -0.00006 0.00035 0.00029 2.62901 R23 2.05403 -0.00012 0.00002 -0.00034 -0.00032 2.05371 R24 2.63031 0.00004 -0.00007 0.00030 0.00022 2.63053 R25 2.05096 0.00003 0.00003 0.00004 0.00007 2.05103 R26 2.64970 -0.00006 0.00009 -0.00042 -0.00033 2.64937 R27 2.05239 0.00007 0.00001 0.00011 0.00012 2.05251 R28 2.05407 -0.00008 -0.00002 -0.00010 -0.00011 2.05396 R29 1.86409 -0.00048 -0.00004 -0.00019 -0.00023 1.86386 R30 2.07203 0.00018 0.00007 0.00005 0.00012 2.07215 R31 2.44646 -0.00079 -0.00002 -0.00052 -0.00054 2.44592 R32 2.66350 -0.00127 0.00040 -0.00316 -0.00276 2.66074 R33 2.65213 0.00000 -0.00016 0.00078 0.00062 2.65275 R34 2.66971 0.00032 -0.00020 0.00175 0.00155 2.67126 R35 2.63014 -0.00003 0.00004 -0.00091 -0.00088 2.62927 R36 2.05294 0.00010 0.00009 -0.00004 0.00006 2.05299 R37 2.64052 -0.00051 0.00003 -0.00014 -0.00011 2.64041 R38 2.56675 -0.00062 -0.00004 -0.00264 -0.00268 2.56407 R39 2.64454 0.00001 0.00000 0.00092 0.00092 2.64546 R40 2.05185 0.00004 0.00000 0.00005 0.00005 2.05191 R41 2.63070 0.00034 0.00004 -0.00055 -0.00051 2.63019 R42 2.05091 0.00000 0.00002 -0.00002 0.00000 2.05092 R43 2.05307 -0.00002 -0.00001 -0.00004 -0.00005 2.05302 R44 2.90619 0.00138 0.00097 0.00360 0.00458 2.91077 R45 2.92151 0.00046 0.00011 0.00118 0.00129 2.92280 R46 2.92337 0.00043 0.00028 -0.00004 0.00025 2.92362 R47 2.07260 -0.00035 -0.00016 -0.00089 -0.00105 2.07155 R48 2.07018 0.00007 -0.00015 0.00024 0.00010 2.07028 R49 2.07122 -0.00020 -0.00002 -0.00051 -0.00053 2.07069 R50 2.07242 0.00006 -0.00008 0.00040 0.00032 2.07274 R51 2.07073 0.00003 -0.00002 0.00010 0.00008 2.07080 R52 2.07001 -0.00005 0.00008 -0.00028 -0.00020 2.06981 R53 2.07326 -0.00025 -0.00009 -0.00025 -0.00034 2.07292 R54 2.07044 -0.00021 0.00006 -0.00068 -0.00062 2.06981 R55 2.07082 0.00000 0.00000 0.00006 0.00006 2.07088 R56 1.84033 0.00014 -0.00014 0.00055 0.00041 1.84074 A1 2.02838 -0.00046 -0.00017 -0.00122 -0.00139 2.02699 A2 2.10224 0.00043 -0.00023 -0.00080 -0.00105 2.10119 A3 2.15248 0.00003 0.00038 0.00217 0.00252 2.15500 A4 2.14133 0.00011 0.00002 0.00091 0.00093 2.14227 A5 2.09363 0.00001 -0.00004 0.00021 0.00016 2.09379 A6 2.04821 -0.00012 0.00003 -0.00111 -0.00109 2.04711 A7 2.16554 0.00042 0.00014 0.00093 0.00107 2.16661 A8 2.08356 -0.00012 0.00027 0.00005 0.00032 2.08388 A9 2.03406 -0.00029 -0.00041 -0.00096 -0.00137 2.03269 A10 2.09102 0.00018 0.00011 -0.00012 -0.00001 2.09101 A11 2.06883 -0.00043 -0.00001 -0.00143 -0.00145 2.06738 A12 2.12329 0.00025 -0.00010 0.00156 0.00147 2.12476 A13 2.06676 0.00002 -0.00005 0.00016 0.00011 2.06687 A14 2.04461 -0.00071 0.00000 -0.00221 -0.00221 2.04240 A15 2.17182 0.00069 0.00005 0.00204 0.00209 2.17391 A16 2.07329 -0.00026 -0.00005 -0.00067 -0.00072 2.07257 A17 2.10550 0.00014 0.00006 0.00022 0.00029 2.10580 A18 2.10436 0.00013 -0.00002 0.00047 0.00044 2.10480 A19 1.86673 0.00041 0.00026 0.00035 0.00062 1.86735 A20 1.98812 -0.00060 -0.00012 -0.00191 -0.00203 1.98609 A21 2.17076 0.00044 0.00017 0.00130 0.00147 2.17223 A22 2.12430 0.00017 -0.00005 0.00061 0.00056 2.12486 A23 2.17229 0.00139 -0.00018 0.00378 0.00360 2.17589 A24 1.96201 -0.00025 0.00017 -0.00252 -0.00235 1.95966 A25 2.24111 0.00067 -0.00025 0.00329 0.00304 2.24415 A26 2.08006 -0.00042 0.00007 -0.00075 -0.00068 2.07938 A27 2.09938 0.00042 -0.00006 0.00090 0.00083 2.10022 A28 2.08152 -0.00005 0.00000 -0.00083 -0.00084 2.08068 A29 2.10228 -0.00036 0.00006 -0.00006 0.00000 2.10229 A30 2.10046 0.00011 -0.00002 0.00023 0.00021 2.10067 A31 2.09325 0.00014 -0.00007 0.00096 0.00089 2.09413 A32 2.08947 -0.00025 0.00009 -0.00119 -0.00110 2.08838 A33 2.08445 -0.00009 -0.00003 -0.00035 -0.00037 2.08408 A34 2.07609 0.00002 -0.00011 0.00057 0.00046 2.07655 A35 2.12264 0.00007 0.00013 -0.00023 -0.00009 2.12255 A36 2.09191 0.00000 -0.00006 -0.00005 -0.00011 2.09180 A37 2.09505 -0.00007 0.00005 -0.00010 -0.00004 2.09501 A38 2.09622 0.00007 0.00001 0.00015 0.00016 2.09638 A39 2.11010 -0.00002 0.00010 0.00002 0.00013 2.11022 A40 2.08359 -0.00002 -0.00002 -0.00026 -0.00028 2.08331 A41 2.08950 0.00004 -0.00008 0.00023 0.00015 2.08965 A42 1.82967 -0.00075 -0.00039 -0.00251 -0.00290 1.82677 A43 2.02634 0.00009 0.00006 -0.00105 -0.00103 2.02531 A44 2.15284 -0.00043 -0.00012 -0.00092 -0.00105 2.15179 A45 2.10384 0.00035 0.00008 0.00218 0.00224 2.10608 A46 2.12353 0.00046 -0.00144 0.00767 0.00623 2.12976 A47 2.17681 0.00025 -0.00084 0.00613 0.00529 2.18210 A48 2.02659 -0.00028 0.00070 -0.00502 -0.00433 2.02226 A49 2.07877 0.00002 0.00016 -0.00098 -0.00082 2.07795 A50 2.10515 -0.00010 0.00005 -0.00025 -0.00020 2.10496 A51 2.08274 -0.00002 -0.00013 0.00180 0.00168 2.08441 A52 2.09448 0.00012 0.00011 -0.00166 -0.00154 2.09294 A53 2.09639 0.00012 -0.00017 0.00120 0.00103 2.09742 A54 2.11434 -0.00017 0.00028 -0.00058 -0.00030 2.11404 A55 2.07222 0.00005 -0.00009 -0.00060 -0.00069 2.07153 A56 2.08936 0.00001 -0.00012 0.00076 0.00064 2.09000 A57 2.09317 -0.00004 -0.00005 -0.00015 -0.00021 2.09296 A58 2.10045 0.00004 0.00018 -0.00062 -0.00044 2.10001 A59 2.09270 -0.00014 0.00010 -0.00092 -0.00082 2.09188 A60 2.06718 0.00013 -0.00009 0.00005 -0.00004 2.06714 A61 2.12331 0.00002 -0.00001 0.00086 0.00085 2.12417 A62 2.10380 0.00009 -0.00002 0.00025 0.00023 2.10403 A63 2.09420 -0.00002 0.00015 -0.00074 -0.00060 2.09361 A64 2.08513 -0.00008 -0.00013 0.00050 0.00037 2.08551 A65 1.95786 0.00019 0.00080 0.00189 0.00269 1.96056 A66 1.91572 -0.00050 -0.00057 -0.00243 -0.00300 1.91272 A67 1.90212 0.00061 -0.00069 0.00570 0.00501 1.90713 A68 1.88527 0.00031 0.00072 -0.00149 -0.00077 1.88450 A69 1.89570 -0.00078 0.00044 -0.00534 -0.00490 1.89080 A70 1.90653 0.00016 -0.00073 0.00159 0.00086 1.90740 A71 1.94550 0.00104 0.00096 0.00551 0.00647 1.95197 A72 1.91044 0.00031 0.00051 0.00152 0.00204 1.91248 A73 1.95983 -0.00056 -0.00029 -0.00231 -0.00260 1.95723 A74 1.87851 -0.00051 -0.00001 -0.00430 -0.00432 1.87419 A75 1.89395 -0.00040 -0.00083 -0.00181 -0.00264 1.89132 A76 1.87244 0.00008 -0.00038 0.00109 0.00071 1.87315 A77 1.92463 0.00007 0.00009 0.00020 0.00029 1.92491 A78 1.93939 -0.00008 0.00033 -0.00208 -0.00175 1.93764 A79 1.95466 -0.00001 -0.00018 0.00030 0.00012 1.95477 A80 1.88621 -0.00001 -0.00004 0.00023 0.00019 1.88640 A81 1.87373 0.00009 -0.00039 0.00295 0.00256 1.87629 A82 1.88252 -0.00006 0.00018 -0.00146 -0.00129 1.88123 A83 1.93061 -0.00028 -0.00005 -0.00252 -0.00258 1.92803 A84 1.94250 0.00119 -0.00003 0.00666 0.00663 1.94913 A85 1.93868 -0.00022 0.00005 -0.00111 -0.00107 1.93762 A86 1.88169 -0.00045 -0.00011 -0.00204 -0.00215 1.87954 A87 1.88744 0.00007 0.00005 -0.00083 -0.00078 1.88666 A88 1.88068 -0.00034 0.00009 -0.00032 -0.00023 1.88044 A89 1.87429 -0.00020 0.00009 -0.00241 -0.00231 1.87198 D1 0.00342 0.00008 -0.00028 0.00295 0.00267 0.00609 D2 3.13841 0.00013 0.00006 0.00323 0.00328 -3.14150 D3 -3.12445 -0.00012 0.00066 -0.00904 -0.00836 -3.13281 D4 0.01054 -0.00007 0.00100 -0.00876 -0.00775 0.00279 D5 0.00500 -0.00011 -0.00036 -0.00183 -0.00219 0.00281 D6 3.13833 -0.00004 -0.00003 0.00132 0.00129 3.13962 D7 3.13243 0.00009 -0.00134 0.01052 0.00919 -3.14156 D8 -0.01742 0.00016 -0.00101 0.01367 0.01267 -0.00476 D9 -3.10534 -0.00022 0.01365 -0.07245 -0.05879 3.11905 D10 -1.00934 -0.00005 0.01470 -0.07475 -0.06005 -1.06939 D11 1.07793 0.00022 0.01306 -0.07080 -0.05775 1.02018 D12 0.05099 -0.00043 0.01467 -0.08529 -0.07063 -0.01964 D13 2.14699 -0.00025 0.01571 -0.08759 -0.07188 2.07510 D14 -2.04893 0.00001 0.01407 -0.08364 -0.06958 -2.11851 D15 -0.00785 -0.00001 0.00058 -0.00292 -0.00233 -0.01018 D16 -3.14003 -0.00008 -0.00055 -0.00366 -0.00421 3.13895 D17 3.14019 -0.00007 0.00026 -0.00319 -0.00293 3.13726 D18 0.00801 -0.00013 -0.00087 -0.00394 -0.00481 0.00320 D19 -0.00864 0.00008 0.00066 0.00066 0.00132 -0.00732 D20 3.13275 0.00009 0.00024 0.00081 0.00105 3.13380 D21 3.14100 0.00001 0.00034 -0.00242 -0.00207 3.13893 D22 -0.00079 0.00002 -0.00008 -0.00227 -0.00234 -0.00314 D23 0.00394 -0.00002 -0.00026 0.00157 0.00131 0.00525 D24 -3.12952 -0.00010 0.00051 -0.00050 0.00000 -3.12952 D25 3.13582 0.00004 0.00090 0.00233 0.00323 3.13905 D26 0.00235 -0.00003 0.00167 0.00025 0.00192 0.00428 D27 0.05279 0.00023 0.00040 0.00584 0.00624 0.05902 D28 -3.06953 -0.00026 -0.00298 -0.00655 -0.00952 -3.07905 D29 -3.07921 0.00016 -0.00075 0.00509 0.00433 -3.07488 D30 0.08166 -0.00033 -0.00413 -0.00730 -0.01142 0.07024 D31 0.00385 -0.00001 -0.00033 -0.00049 -0.00082 0.00303 D32 3.13732 0.00007 -0.00109 0.00158 0.00049 3.13781 D33 -3.13753 -0.00002 0.00013 -0.00066 -0.00052 -3.13805 D34 -0.00406 0.00006 -0.00064 0.00142 0.00078 -0.00327 D35 -0.01150 0.00005 0.00505 0.00757 0.01262 0.00112 D36 3.13121 0.00003 0.00508 0.00867 0.01375 -3.13823 D37 3.12988 0.00006 0.00459 0.00773 0.01233 -3.14098 D38 -0.01059 0.00004 0.00462 0.00883 0.01345 0.00286 D39 0.01986 0.00008 0.00537 0.00441 0.00979 0.02965 D40 -3.11346 0.00000 0.00616 0.00230 0.00846 -3.10500 D41 3.13881 0.00009 0.00067 -0.00212 -0.00146 3.13736 D42 -0.00157 0.00007 0.00070 -0.00094 -0.00024 -0.00182 D43 -3.12036 0.00004 0.00015 0.00039 0.00054 -3.11982 D44 0.02501 -0.00003 0.00025 -0.00386 -0.00361 0.02141 D45 -3.14008 -0.00007 0.00032 -0.00500 -0.00468 3.13843 D46 0.00266 -0.00009 0.00034 -0.00681 -0.00646 -0.00380 D47 -0.00188 -0.00001 0.00023 -0.00118 -0.00096 -0.00284 D48 3.14086 -0.00003 0.00025 -0.00299 -0.00274 3.13812 D49 3.13933 0.00006 -0.00027 0.00469 0.00442 -3.13943 D50 0.00006 0.00004 -0.00023 0.00317 0.00294 0.00301 D51 0.00174 -0.00001 -0.00016 0.00020 0.00004 0.00178 D52 -3.13753 -0.00003 -0.00012 -0.00132 -0.00145 -3.13897 D53 0.00045 0.00003 -0.00013 0.00155 0.00142 0.00187 D54 -3.14121 0.00000 -0.00005 0.00021 0.00016 -3.14105 D55 3.14088 0.00005 -0.00015 0.00337 0.00322 -3.13908 D56 -0.00077 0.00003 -0.00007 0.00203 0.00196 0.00118 D57 0.00576 -0.00020 0.00078 -0.02212 -0.02134 -0.01558 D58 -3.13468 -0.00023 0.00081 -0.02393 -0.02312 3.12538 D59 -0.00018 0.00001 0.00001 0.00041 0.00041 0.00023 D60 -3.14062 -0.00001 0.00002 -0.00058 -0.00056 -3.14117 D61 3.13909 0.00003 -0.00003 0.00193 0.00189 3.14098 D62 -0.00134 0.00001 -0.00001 0.00094 0.00092 -0.00042 D63 0.00114 -0.00003 -0.00003 -0.00094 -0.00097 0.00017 D64 3.14113 0.00000 0.00005 -0.00039 -0.00034 3.14079 D65 -3.14039 -0.00001 -0.00011 0.00044 0.00033 -3.14006 D66 -0.00040 0.00002 -0.00003 0.00099 0.00096 0.00056 D67 -0.00129 0.00001 0.00009 -0.00004 0.00005 -0.00123 D68 -3.14127 -0.00001 0.00001 -0.00059 -0.00058 3.14134 D69 3.13915 0.00003 0.00007 0.00095 0.00103 3.14017 D70 -0.00083 0.00000 -0.00001 0.00040 0.00039 -0.00044 D71 -3.08120 0.00035 0.00072 0.01483 0.01556 -3.06564 D72 0.08049 -0.00015 -0.00280 0.00195 -0.00086 0.07963 D73 0.54581 0.00032 -0.00102 -0.02197 -0.02299 0.52282 D74 -2.64479 0.00036 -0.00056 -0.01894 -0.01950 -2.66429 D75 3.11113 0.00001 0.00042 0.00040 0.00083 3.11195 D76 0.01280 0.00001 -0.00049 0.00311 0.00263 0.01542 D77 0.01990 -0.00003 -0.00007 -0.00262 -0.00268 0.01722 D78 -3.07843 -0.00002 -0.00098 0.00009 -0.00088 -3.07931 D79 -3.11691 -0.00001 -0.00036 0.00092 0.00057 -3.11634 D80 0.04844 -0.00004 -0.00141 -0.00043 -0.00183 0.04661 D81 -0.02142 0.00004 0.00005 0.00398 0.00403 -0.01739 D82 -3.13926 0.00001 -0.00101 0.00264 0.00163 -3.13763 D83 -0.00684 0.00000 0.00002 0.00017 0.00020 -0.00664 D84 -3.12679 0.00001 -0.00031 0.00110 0.00079 -3.12600 D85 3.09120 0.00000 0.00093 -0.00247 -0.00153 3.08968 D86 -0.02875 0.00000 0.00060 -0.00154 -0.00094 -0.02969 D87 0.00994 -0.00004 0.00002 -0.00295 -0.00292 0.00702 D88 -3.13132 -0.00003 -0.00020 -0.00224 -0.00245 -3.13376 D89 3.12834 -0.00001 0.00105 -0.00163 -0.00058 3.12777 D90 -0.01291 -0.00001 0.00083 -0.00093 -0.00010 -0.01301 D91 -0.00119 0.00005 -0.00182 0.01219 0.01037 0.00918 D92 -3.11934 0.00002 -0.00286 0.01084 0.00798 -3.11136 D93 -0.00500 0.00000 0.00005 0.00090 0.00095 -0.00405 D94 -3.13639 0.00001 0.00008 0.00083 0.00090 -3.13549 D95 3.11486 0.00000 0.00038 -0.00002 0.00036 3.11522 D96 -0.01653 0.00001 0.00041 -0.00009 0.00032 -0.01621 D97 0.00339 0.00001 -0.00007 0.00049 0.00042 0.00381 D98 3.13483 0.00000 -0.00010 0.00056 0.00046 3.13529 D99 -3.13855 0.00001 0.00016 -0.00023 -0.00007 -3.13862 D100 -0.00710 0.00000 0.00013 -0.00017 -0.00004 -0.00714 D101 1.09563 -0.00054 -0.01440 -0.03686 -0.05126 1.04437 D102 -3.11137 -0.00033 -0.01348 -0.03779 -0.05127 3.12055 D103 -1.03378 -0.00038 -0.01381 -0.03687 -0.05068 -1.08445 D104 -1.01799 -0.00025 -0.01469 -0.03400 -0.04869 -1.06667 D105 1.05820 -0.00003 -0.01377 -0.03494 -0.04870 1.00950 D106 3.13579 -0.00009 -0.01409 -0.03401 -0.04810 3.08769 D107 -3.08391 -0.00018 -0.01447 -0.03212 -0.04659 -3.13051 D108 -1.00773 0.00003 -0.01355 -0.03306 -0.04661 -1.05433 D109 1.06986 -0.00002 -0.01388 -0.03213 -0.04601 1.02385 D110 3.14018 0.00019 0.00113 -0.01008 -0.00895 3.13123 D111 -1.05187 0.00017 0.00135 -0.01101 -0.00966 -1.06153 D112 1.05480 0.00003 0.00168 -0.01413 -0.01245 1.04235 D113 -1.00338 0.00031 0.00222 -0.01020 -0.00797 -1.01135 D114 1.08776 0.00029 0.00244 -0.01113 -0.00869 1.07907 D115 -3.08876 0.00015 0.00277 -0.01425 -0.01147 -3.10023 D116 1.05562 -0.00035 0.00275 -0.01654 -0.01379 1.04182 D117 -3.13643 -0.00037 0.00297 -0.01747 -0.01450 3.13225 D118 -1.02977 -0.00051 0.00330 -0.02059 -0.01729 -1.04706 D119 -3.12922 0.00001 -0.00012 0.00254 0.00242 -3.12680 D120 -1.03778 0.00003 -0.00031 0.00267 0.00235 -1.03543 D121 1.05779 0.00025 -0.00018 0.00599 0.00581 1.06359 D122 1.01617 -0.00012 -0.00094 0.00002 -0.00091 1.01526 D123 3.10762 -0.00010 -0.00113 0.00015 -0.00098 3.10664 D124 -1.08000 0.00012 -0.00100 0.00347 0.00247 -1.07753 D125 -1.03627 -0.00014 -0.00165 0.00396 0.00231 -1.03396 D126 1.05517 -0.00011 -0.00184 0.00409 0.00225 1.05742 D127 -3.13244 0.00010 -0.00171 0.00741 0.00570 -3.12675 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.300453 0.001800 NO RMS Displacement 0.052995 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005473 3.252113 0.050132 2 6 0 -1.184555 2.523072 0.023666 3 6 0 1.187146 2.503480 0.040814 4 6 0 -1.214920 1.118848 -0.003303 5 6 0 1.230928 1.097809 0.003882 6 6 0 0.005222 0.384541 -0.016873 7 1 0 -2.140150 3.042551 0.029034 8 1 0 2.143262 3.016891 0.058464 9 8 0 -0.003883 -0.954670 -0.056505 10 1 0 -0.958239 -1.238253 -0.099506 11 6 0 2.553677 0.474490 -0.011003 12 1 0 3.384127 1.195267 0.010033 13 7 0 2.759171 -0.790560 -0.047606 14 6 0 4.021494 -1.390917 -0.066843 15 6 0 3.943170 -2.806680 -0.135921 16 6 0 5.283664 -0.777109 -0.027761 17 6 0 5.109131 -3.577667 -0.167983 18 6 0 6.441560 -1.547695 -0.058566 19 6 0 6.348358 -2.944791 -0.129295 20 1 0 5.359616 0.305593 0.027655 21 1 0 5.023623 -4.658336 -0.221345 22 1 0 7.415232 -1.067368 -0.027682 23 1 0 7.254275 -3.544871 -0.153494 24 8 0 2.731467 -3.398090 -0.169452 25 1 0 2.088064 -2.652110 -0.120887 26 6 0 -2.505788 0.455335 -0.026222 27 1 0 -3.383180 1.110925 -0.078867 28 7 0 -2.644259 -0.830876 0.015836 29 6 0 -3.903471 -1.450434 -0.098235 30 6 0 -4.991299 -0.937214 -0.821987 31 6 0 -4.030912 -2.709094 0.532416 32 6 0 -6.186248 -1.645407 -0.902038 33 6 0 -5.232526 -3.417370 0.450149 34 6 0 -6.303318 -2.884906 -0.261953 35 1 0 -4.880975 0.001646 -1.357365 36 1 0 -7.015725 -1.244813 -1.476932 37 1 0 -5.301778 -4.377649 0.951093 38 1 0 -7.232926 -3.443370 -0.327008 39 6 0 -0.024593 4.791750 0.090707 40 6 0 1.387923 5.403418 0.147527 41 1 0 1.990385 5.120000 -0.723336 42 1 0 1.314659 6.496496 0.153112 43 1 0 1.929728 5.108089 1.053024 44 6 0 -0.727269 5.330332 -1.177516 45 1 0 -0.764415 6.426327 -1.155346 46 1 0 -0.190546 5.026451 -2.083282 47 1 0 -1.757296 4.967429 -1.261328 48 6 0 -0.806006 5.254349 1.343285 49 1 0 -0.852441 6.349568 1.383617 50 1 0 -1.834430 4.877500 1.340593 51 1 0 -0.322945 4.900085 2.260927 52 8 0 -3.007831 -3.242697 1.246287 53 1 0 -2.271384 -2.605857 1.216100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1531733 0.0976985 0.0613032 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.8820855707 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.18011710 A.U. after 11 cycles Convg = 0.7305D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000801977 RMS 0.000212651 Step number 18 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 2.72D-01 RLast= 2.30D-01 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00175 0.00236 0.00265 0.00382 0.00582 Eigenvalues --- 0.00664 0.01001 0.01249 0.01358 0.01379 Eigenvalues --- 0.01469 0.01534 0.01555 0.01794 0.01918 Eigenvalues --- 0.01958 0.01977 0.02006 0.02070 0.02086 Eigenvalues --- 0.02086 0.02088 0.02100 0.02118 0.02119 Eigenvalues --- 0.02123 0.02128 0.02145 0.02145 0.02148 Eigenvalues --- 0.02152 0.02155 0.02157 0.02157 0.02159 Eigenvalues --- 0.02162 0.02250 0.02344 0.03083 0.03434 Eigenvalues --- 0.04096 0.04794 0.05105 0.05205 0.05369 Eigenvalues --- 0.05448 0.05478 0.05499 0.05569 0.05870 Eigenvalues --- 0.06503 0.08396 0.14842 0.15077 0.15342 Eigenvalues --- 0.15662 0.15770 0.15850 0.15923 0.15977 Eigenvalues --- 0.15994 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16015 0.16041 0.16082 0.16151 0.16390 Eigenvalues --- 0.16940 0.16981 0.19817 0.21691 0.21997 Eigenvalues --- 0.22012 0.22251 0.22521 0.22548 0.23394 Eigenvalues --- 0.23684 0.24080 0.24432 0.24631 0.24762 Eigenvalues --- 0.24937 0.25021 0.25171 0.25314 0.26540 Eigenvalues --- 0.27164 0.27845 0.28297 0.28489 0.28584 Eigenvalues --- 0.29341 0.30511 0.33272 0.33633 0.33841 Eigenvalues --- 0.33961 0.34099 0.34118 0.34132 0.34136 Eigenvalues --- 0.34149 0.34174 0.34316 0.34414 0.34885 Eigenvalues --- 0.35242 0.35246 0.35246 0.35251 0.35279 Eigenvalues --- 0.35285 0.35341 0.35362 0.35475 0.37648 Eigenvalues --- 0.39213 0.39972 0.41153 0.41382 0.41741 Eigenvalues --- 0.42044 0.42195 0.43071 0.45162 0.45220 Eigenvalues --- 0.45321 0.45476 0.45623 0.45902 0.45929 Eigenvalues --- 0.46298 0.46370 0.46630 0.46679 0.47265 Eigenvalues --- 0.51803 0.53863 0.53939 0.55022 0.57534 Eigenvalues --- 0.62384 0.74555 0.762941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.41515. Iteration 1 RMS(Cart)= 0.03525288 RMS(Int)= 0.00042264 Iteration 2 RMS(Cart)= 0.00075551 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63776 -0.00003 -0.00041 0.00065 0.00024 2.63800 R2 2.64352 -0.00007 0.00053 -0.00062 -0.00009 2.64343 R3 2.91106 -0.00026 -0.00122 0.00174 0.00052 2.91158 R4 2.65471 0.00010 0.00041 -0.00037 0.00004 2.65475 R5 2.05542 -0.00016 0.00009 -0.00085 -0.00076 2.05465 R6 2.65854 -0.00004 -0.00013 -0.00042 -0.00055 2.65799 R7 2.05108 0.00001 -0.00002 0.00012 0.00010 2.05118 R8 2.69121 -0.00001 -0.00037 0.00064 0.00025 2.69146 R9 2.74311 0.00009 0.00132 -0.00139 -0.00008 2.74302 R10 2.68017 -0.00028 0.00016 -0.00057 -0.00042 2.67976 R11 2.76341 0.00017 0.00058 0.00080 0.00138 2.76478 R12 2.53191 -0.00004 0.00051 -0.00040 0.00011 2.53202 R13 1.88316 -0.00002 0.00007 0.00054 0.00062 1.88378 R14 3.28504 0.00011 -0.00125 0.00153 0.00029 3.28533 R15 2.07836 0.00008 0.00024 -0.00011 0.00013 2.07849 R16 2.42292 -0.00041 -0.00026 -0.00062 -0.00088 2.42204 R17 2.64174 -0.00038 -0.00103 0.00113 0.00010 2.64184 R18 2.68267 0.00027 0.00006 0.00004 0.00010 2.68278 R19 2.65327 0.00011 -0.00008 0.00076 0.00068 2.65395 R20 2.64218 0.00007 0.00028 -0.00053 -0.00025 2.64193 R21 2.54876 0.00012 0.00105 -0.00134 -0.00029 2.54847 R22 2.62901 -0.00011 -0.00012 -0.00009 -0.00021 2.62880 R23 2.05371 0.00007 0.00013 -0.00015 -0.00001 2.05370 R24 2.63053 0.00001 -0.00009 0.00022 0.00013 2.63066 R25 2.05103 -0.00001 -0.00003 -0.00004 -0.00007 2.05096 R26 2.64937 0.00007 0.00014 -0.00017 -0.00003 2.64934 R27 2.05251 0.00002 -0.00005 0.00015 0.00010 2.05261 R28 2.05396 -0.00003 0.00005 -0.00019 -0.00014 2.05382 R29 1.86386 -0.00007 0.00010 -0.00077 -0.00067 1.86319 R30 2.07215 0.00019 -0.00005 0.00066 0.00062 2.07276 R31 2.44592 -0.00023 0.00023 -0.00088 -0.00065 2.44527 R32 2.66074 -0.00080 0.00114 -0.00304 -0.00189 2.65885 R33 2.65275 -0.00020 -0.00026 -0.00033 -0.00058 2.65217 R34 2.67126 0.00017 -0.00064 0.00097 0.00033 2.67159 R35 2.62927 0.00022 0.00036 0.00078 0.00115 2.63041 R36 2.05299 0.00010 -0.00002 0.00015 0.00012 2.05312 R37 2.64041 -0.00027 0.00005 -0.00175 -0.00171 2.63871 R38 2.56407 0.00046 0.00111 0.00042 0.00153 2.56560 R39 2.64546 -0.00029 -0.00038 -0.00102 -0.00140 2.64406 R40 2.05191 0.00002 -0.00002 0.00010 0.00007 2.05198 R41 2.63019 0.00044 0.00021 0.00164 0.00185 2.63204 R42 2.05092 -0.00002 0.00000 -0.00010 -0.00010 2.05082 R43 2.05302 0.00000 0.00002 0.00000 0.00002 2.05304 R44 2.91077 -0.00005 -0.00190 0.00227 0.00037 2.91114 R45 2.92280 0.00024 -0.00054 0.00130 0.00076 2.92356 R46 2.92362 0.00014 -0.00010 0.00074 0.00064 2.92426 R47 2.07155 -0.00012 0.00044 -0.00082 -0.00038 2.07116 R48 2.07028 0.00003 -0.00004 0.00048 0.00043 2.07071 R49 2.07069 0.00028 0.00022 0.00020 0.00042 2.07111 R50 2.07274 -0.00007 -0.00013 0.00001 -0.00012 2.07262 R51 2.07080 0.00004 -0.00003 0.00026 0.00023 2.07103 R52 2.06981 0.00011 0.00008 -0.00018 -0.00010 2.06972 R53 2.07292 -0.00020 0.00014 -0.00063 -0.00049 2.07244 R54 2.06981 -0.00006 0.00026 -0.00057 -0.00031 2.06950 R55 2.07088 -0.00001 -0.00002 0.00002 -0.00001 2.07087 R56 1.84074 0.00005 -0.00017 0.00060 0.00043 1.84117 A1 2.02699 0.00004 0.00058 -0.00107 -0.00049 2.02650 A2 2.10119 0.00074 0.00043 0.00430 0.00473 2.10592 A3 2.15500 -0.00078 -0.00105 -0.00320 -0.00425 2.15075 A4 2.14227 -0.00014 -0.00039 0.00005 -0.00034 2.14192 A5 2.09379 0.00000 -0.00007 0.00023 0.00016 2.09396 A6 2.04711 0.00013 0.00045 -0.00026 0.00019 2.04730 A7 2.16661 0.00006 -0.00045 0.00124 0.00079 2.16740 A8 2.08388 -0.00015 -0.00013 -0.00149 -0.00163 2.08225 A9 2.03269 0.00010 0.00057 0.00028 0.00084 2.03353 A10 2.09101 0.00001 0.00001 0.00052 0.00054 2.09155 A11 2.06738 -0.00002 0.00060 -0.00142 -0.00079 2.06659 A12 2.12476 0.00000 -0.00061 0.00091 0.00026 2.12503 A13 2.06687 -0.00005 -0.00005 -0.00003 -0.00009 2.06679 A14 2.04240 0.00002 0.00092 -0.00190 -0.00098 2.04142 A15 2.17391 0.00003 -0.00087 0.00193 0.00106 2.17497 A16 2.07257 0.00008 0.00030 -0.00070 -0.00040 2.07217 A17 2.10580 -0.00006 -0.00012 0.00058 0.00043 2.10622 A18 2.10480 -0.00002 -0.00018 0.00015 -0.00001 2.10479 A19 1.86735 -0.00006 -0.00026 0.00100 0.00073 1.86808 A20 1.98609 -0.00007 0.00084 -0.00231 -0.00147 1.98462 A21 2.17223 -0.00001 -0.00061 0.00069 0.00008 2.17231 A22 2.12486 0.00008 -0.00023 0.00163 0.00139 2.12625 A23 2.17589 0.00000 -0.00150 0.00435 0.00286 2.17875 A24 1.95966 0.00049 0.00098 0.00051 0.00148 1.96115 A25 2.24415 -0.00041 -0.00126 0.00121 -0.00005 2.24410 A26 2.07938 -0.00008 0.00028 -0.00172 -0.00144 2.07793 A27 2.10022 -0.00003 -0.00035 0.00148 0.00114 2.10135 A28 2.08068 0.00039 0.00035 0.00112 0.00146 2.08215 A29 2.10229 -0.00036 0.00000 -0.00260 -0.00260 2.09968 A30 2.10067 0.00005 -0.00009 0.00063 0.00054 2.10121 A31 2.09413 -0.00001 -0.00037 0.00081 0.00044 2.09457 A32 2.08838 -0.00004 0.00045 -0.00144 -0.00098 2.08740 A33 2.08408 0.00002 0.00015 -0.00024 -0.00008 2.08400 A34 2.07655 -0.00007 -0.00019 0.00002 -0.00018 2.07637 A35 2.12255 0.00005 0.00004 0.00022 0.00026 2.12281 A36 2.09180 0.00005 0.00005 0.00036 0.00041 2.09221 A37 2.09501 -0.00011 0.00002 -0.00099 -0.00097 2.09403 A38 2.09638 0.00006 -0.00007 0.00063 0.00056 2.09694 A39 2.11022 -0.00001 -0.00005 -0.00051 -0.00056 2.10966 A40 2.08331 0.00000 0.00012 0.00002 0.00014 2.08345 A41 2.08965 0.00001 -0.00006 0.00049 0.00043 2.09008 A42 1.82677 0.00003 0.00120 -0.00273 -0.00152 1.82524 A43 2.02531 0.00005 0.00043 0.00117 0.00162 2.02693 A44 2.15179 0.00012 0.00044 -0.00030 0.00012 2.15191 A45 2.10608 -0.00017 -0.00093 -0.00083 -0.00173 2.10435 A46 2.12976 -0.00079 -0.00259 0.00042 -0.00217 2.12759 A47 2.18210 -0.00077 -0.00220 -0.00172 -0.00391 2.17819 A48 2.02226 0.00066 0.00180 0.00115 0.00295 2.02521 A49 2.07795 0.00011 0.00034 0.00053 0.00087 2.07882 A50 2.10496 0.00001 0.00008 -0.00064 -0.00055 2.10440 A51 2.08441 -0.00023 -0.00070 -0.00204 -0.00274 2.08168 A52 2.09294 0.00023 0.00064 0.00265 0.00329 2.09623 A53 2.09742 -0.00011 -0.00043 0.00013 -0.00030 2.09713 A54 2.11404 -0.00010 0.00012 -0.00187 -0.00175 2.11229 A55 2.07153 0.00020 0.00029 0.00169 0.00197 2.07350 A56 2.09000 -0.00006 -0.00027 -0.00006 -0.00032 2.08967 A57 2.09296 0.00000 0.00009 0.00003 0.00011 2.09307 A58 2.10001 0.00007 0.00018 0.00004 0.00022 2.10023 A59 2.09188 0.00003 0.00034 -0.00058 -0.00024 2.09164 A60 2.06714 0.00009 0.00001 0.00153 0.00154 2.06868 A61 2.12417 -0.00012 -0.00035 -0.00094 -0.00130 2.12287 A62 2.10403 0.00002 -0.00009 0.00061 0.00052 2.10455 A63 2.09361 0.00004 0.00025 -0.00012 0.00013 2.09373 A64 2.08551 -0.00006 -0.00015 -0.00049 -0.00065 2.08486 A65 1.96056 -0.00030 -0.00112 -0.00327 -0.00439 1.95617 A66 1.91272 -0.00038 0.00124 0.00049 0.00171 1.91443 A67 1.90713 0.00063 -0.00208 0.00780 0.00570 1.91283 A68 1.88450 0.00055 0.00032 -0.00077 -0.00045 1.88406 A69 1.89080 -0.00047 0.00204 -0.00749 -0.00545 1.88535 A70 1.90740 -0.00002 -0.00036 0.00323 0.00286 1.91025 A71 1.95197 0.00036 -0.00269 0.00426 0.00157 1.95355 A72 1.91248 -0.00008 -0.00085 0.00097 0.00013 1.91261 A73 1.95723 -0.00057 0.00108 -0.00481 -0.00373 1.95350 A74 1.87419 -0.00007 0.00179 -0.00108 0.00072 1.87491 A75 1.89132 -0.00001 0.00109 -0.00191 -0.00082 1.89050 A76 1.87315 0.00040 -0.00029 0.00263 0.00234 1.87549 A77 1.92491 0.00019 -0.00012 0.00081 0.00069 1.92561 A78 1.93764 0.00005 0.00073 -0.00167 -0.00094 1.93670 A79 1.95477 -0.00031 -0.00005 0.00041 0.00037 1.95514 A80 1.88640 -0.00008 -0.00008 -0.00021 -0.00029 1.88610 A81 1.87629 0.00015 -0.00106 0.00283 0.00177 1.87806 A82 1.88123 0.00002 0.00053 -0.00212 -0.00158 1.87965 A83 1.92803 -0.00015 0.00107 -0.00250 -0.00143 1.92660 A84 1.94913 0.00066 -0.00275 0.00818 0.00543 1.95456 A85 1.93762 -0.00009 0.00044 -0.00152 -0.00108 1.93654 A86 1.87954 -0.00031 0.00089 -0.00241 -0.00152 1.87802 A87 1.88666 0.00003 0.00032 -0.00145 -0.00113 1.88553 A88 1.88044 -0.00017 0.00010 -0.00055 -0.00045 1.87999 A89 1.87198 0.00029 0.00096 0.00040 0.00136 1.87334 D1 0.00609 -0.00002 -0.00111 0.00384 0.00273 0.00883 D2 -3.14150 0.00009 -0.00136 0.00712 0.00576 -3.13573 D3 -3.13281 -0.00012 0.00347 -0.00947 -0.00603 -3.13883 D4 0.00279 -0.00001 0.00322 -0.00619 -0.00300 -0.00021 D5 0.00281 -0.00003 0.00091 -0.00564 -0.00474 -0.00192 D6 3.13962 0.00007 -0.00054 -0.00033 -0.00086 3.13876 D7 -3.14156 0.00008 -0.00381 0.00813 0.00429 -3.13728 D8 -0.00476 0.00018 -0.00526 0.01344 0.00816 0.00341 D9 3.11905 0.00004 0.02441 -0.00679 0.01761 3.13666 D10 -1.06939 0.00027 0.02493 -0.00956 0.01537 -1.05402 D11 1.02018 0.00040 0.02397 -0.00055 0.02343 1.04361 D12 -0.01964 -0.00007 0.02932 -0.02112 0.00820 -0.01144 D13 2.07510 0.00016 0.02984 -0.02388 0.00596 2.08106 D14 -2.11851 0.00029 0.02889 -0.01488 0.01402 -2.10450 D15 -0.01018 0.00005 0.00097 0.00006 0.00103 -0.00916 D16 3.13895 0.00003 0.00175 -0.00187 -0.00012 3.13883 D17 3.13726 -0.00005 0.00122 -0.00313 -0.00193 3.13533 D18 0.00320 -0.00008 0.00200 -0.00506 -0.00307 0.00013 D19 -0.00732 0.00003 -0.00055 0.00337 0.00282 -0.00450 D20 3.13380 0.00008 -0.00044 0.00588 0.00544 3.13924 D21 3.13893 -0.00006 0.00086 -0.00180 -0.00095 3.13798 D22 -0.00314 -0.00002 0.00097 0.00071 0.00167 -0.00146 D23 0.00525 -0.00005 -0.00054 -0.00249 -0.00303 0.00222 D24 -3.12952 -0.00012 0.00000 -0.00692 -0.00692 -3.13644 D25 3.13905 -0.00002 -0.00134 -0.00051 -0.00185 3.13720 D26 0.00428 -0.00009 -0.00080 -0.00494 -0.00574 -0.00146 D27 0.05902 -0.00008 -0.00259 0.00726 0.00467 0.06369 D28 -3.07905 0.00017 0.00395 -0.00279 0.00116 -3.07789 D29 -3.07488 -0.00011 -0.00180 0.00529 0.00350 -3.07138 D30 0.07024 0.00014 0.00474 -0.00475 -0.00001 0.07023 D31 0.00303 0.00000 0.00034 0.00086 0.00121 0.00424 D32 3.13781 0.00008 -0.00020 0.00529 0.00509 -3.14028 D33 -3.13805 -0.00005 0.00022 -0.00185 -0.00163 -3.13968 D34 -0.00327 0.00003 -0.00033 0.00258 0.00225 -0.00102 D35 0.00112 -0.00001 -0.00524 0.00993 0.00469 0.00580 D36 -3.13823 -0.00003 -0.00571 0.00804 0.00233 -3.13590 D37 -3.14098 0.00004 -0.00512 0.01261 0.00749 -3.13349 D38 0.00286 0.00002 -0.00559 0.01072 0.00514 0.00800 D39 0.02965 -0.00007 -0.00406 -0.00760 -0.01167 0.01798 D40 -3.10500 -0.00015 -0.00351 -0.01211 -0.01562 -3.12062 D41 3.13736 0.00023 0.00060 0.00551 0.00612 -3.13971 D42 -0.00182 0.00021 0.00010 0.00349 0.00359 0.00177 D43 -3.11982 0.00000 -0.00022 0.00079 0.00057 -3.11926 D44 0.02141 0.00017 0.00150 0.00319 0.00469 0.02610 D45 3.13843 0.00022 0.00194 0.00346 0.00540 -3.13936 D46 -0.00380 0.00031 0.00268 0.00526 0.00794 0.00414 D47 -0.00284 0.00007 0.00040 0.00132 0.00172 -0.00112 D48 3.13812 0.00016 0.00114 0.00311 0.00425 -3.14081 D49 -3.13943 -0.00021 -0.00184 -0.00344 -0.00528 3.13848 D50 0.00301 -0.00014 -0.00122 -0.00230 -0.00352 -0.00052 D51 0.00178 -0.00003 -0.00001 -0.00090 -0.00092 0.00086 D52 -3.13897 0.00004 0.00060 0.00024 0.00084 -3.13814 D53 0.00187 -0.00007 -0.00059 -0.00071 -0.00130 0.00057 D54 -3.14105 0.00000 -0.00006 0.00013 0.00007 -3.14098 D55 -3.13908 -0.00016 -0.00134 -0.00253 -0.00387 3.14023 D56 0.00118 -0.00010 -0.00081 -0.00169 -0.00250 -0.00132 D57 -0.01558 0.00054 0.00886 0.01326 0.02212 0.00654 D58 3.12538 0.00063 0.00960 0.01506 0.02466 -3.13315 D59 0.00023 -0.00002 -0.00017 -0.00011 -0.00028 -0.00005 D60 -3.14117 0.00002 0.00023 0.00043 0.00066 -3.14052 D61 3.14098 -0.00008 -0.00079 -0.00124 -0.00202 3.13896 D62 -0.00042 -0.00004 -0.00038 -0.00071 -0.00109 -0.00151 D63 0.00017 0.00002 0.00040 -0.00031 0.00009 0.00026 D64 3.14079 0.00003 0.00014 0.00049 0.00063 3.14142 D65 -3.14006 -0.00004 -0.00014 -0.00118 -0.00132 -3.14137 D66 0.00056 -0.00004 -0.00040 -0.00038 -0.00078 -0.00022 D67 -0.00123 0.00002 -0.00002 0.00073 0.00070 -0.00053 D68 3.14134 0.00002 0.00024 -0.00008 0.00016 3.14150 D69 3.14017 -0.00002 -0.00043 0.00019 -0.00023 3.13994 D70 -0.00044 -0.00002 -0.00016 -0.00061 -0.00077 -0.00121 D71 -3.06564 -0.00034 -0.00646 0.00200 -0.00446 -3.07010 D72 0.07963 -0.00008 0.00036 -0.00849 -0.00813 0.07150 D73 0.52282 0.00047 0.00954 0.04450 0.05404 0.57687 D74 -2.66429 0.00048 0.00810 0.04364 0.05174 -2.61255 D75 3.11195 0.00000 -0.00034 -0.00123 -0.00157 3.11038 D76 0.01542 -0.00004 -0.00109 -0.00058 -0.00167 0.01375 D77 0.01722 -0.00002 0.00111 -0.00036 0.00075 0.01798 D78 -3.07931 -0.00006 0.00037 0.00029 0.00065 -3.07866 D79 -3.11634 0.00002 -0.00024 0.00079 0.00056 -3.11578 D80 0.04661 0.00004 0.00076 0.00361 0.00436 0.05098 D81 -0.01739 0.00001 -0.00167 -0.00007 -0.00175 -0.01914 D82 -3.13763 0.00003 -0.00068 0.00274 0.00206 -3.13557 D83 -0.00664 0.00002 -0.00008 0.00082 0.00074 -0.00590 D84 -3.12600 0.00000 -0.00033 0.00047 0.00015 -3.12586 D85 3.08968 0.00005 0.00063 0.00005 0.00069 3.09036 D86 -0.02969 0.00002 0.00039 -0.00030 0.00009 -0.02960 D87 0.00702 0.00000 0.00121 0.00002 0.00123 0.00825 D88 -3.13376 0.00000 0.00102 0.00027 0.00129 -3.13247 D89 3.12777 -0.00002 0.00024 -0.00277 -0.00254 3.12523 D90 -0.01301 -0.00002 0.00004 -0.00252 -0.00248 -0.01549 D91 0.00918 -0.00001 -0.00430 0.00013 -0.00417 0.00501 D92 -3.11136 0.00001 -0.00331 0.00292 -0.00039 -3.11175 D93 -0.00405 -0.00001 -0.00039 -0.00087 -0.00126 -0.00532 D94 -3.13549 -0.00002 -0.00038 -0.00084 -0.00121 -3.13670 D95 3.11522 0.00001 -0.00015 -0.00052 -0.00067 3.11456 D96 -0.01621 0.00001 -0.00013 -0.00048 -0.00062 -0.01683 D97 0.00381 0.00000 -0.00018 0.00045 0.00027 0.00409 D98 3.13529 0.00000 -0.00019 0.00042 0.00023 3.13552 D99 -3.13862 0.00000 0.00003 0.00019 0.00022 -3.13840 D100 -0.00714 0.00000 0.00001 0.00016 0.00017 -0.00697 D101 1.04437 -0.00013 0.02128 0.00481 0.02609 1.07046 D102 3.12055 -0.00005 0.02129 0.00679 0.02806 -3.13457 D103 -1.08445 0.00003 0.02104 0.00768 0.02871 -1.05574 D104 -1.06667 0.00016 0.02021 0.00677 0.02698 -1.03969 D105 1.00950 0.00025 0.02022 0.00874 0.02896 1.03846 D106 3.08769 0.00033 0.01997 0.00964 0.02960 3.11729 D107 -3.13051 0.00014 0.01934 0.00745 0.02681 -3.10370 D108 -1.05433 0.00023 0.01935 0.00942 0.02878 -1.02555 D109 1.02385 0.00031 0.01910 0.01032 0.02943 1.05328 D110 3.13123 0.00026 0.00372 -0.00500 -0.00129 3.12994 D111 -1.06153 0.00031 0.00401 -0.00582 -0.00181 -1.06334 D112 1.04235 0.00016 0.00517 -0.00940 -0.00423 1.03812 D113 -1.01135 0.00000 0.00331 -0.00920 -0.00589 -1.01725 D114 1.07907 0.00005 0.00361 -0.01002 -0.00641 1.07266 D115 -3.10023 -0.00010 0.00476 -0.01360 -0.00884 -3.10907 D116 1.04182 -0.00026 0.00573 -0.01681 -0.01108 1.03074 D117 3.13225 -0.00021 0.00602 -0.01762 -0.01160 3.12065 D118 -1.04706 -0.00037 0.00718 -0.02121 -0.01403 -1.06108 D119 -3.12680 -0.00013 -0.00101 -0.01250 -0.01352 -3.14032 D120 -1.03543 -0.00018 -0.00098 -0.01184 -0.01283 -1.04826 D121 1.06359 -0.00001 -0.00241 -0.00805 -0.01046 1.05313 D122 1.01526 0.00015 0.00038 -0.00861 -0.00823 1.00704 D123 3.10664 0.00010 0.00041 -0.00795 -0.00754 3.09910 D124 -1.07753 0.00027 -0.00103 -0.00415 -0.00517 -1.08270 D125 -1.03396 -0.00023 -0.00096 -0.00523 -0.00619 -1.04014 D126 1.05742 -0.00028 -0.00093 -0.00457 -0.00550 1.05192 D127 -3.12675 -0.00011 -0.00237 -0.00077 -0.00313 -3.12988 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.134501 0.001800 NO RMS Displacement 0.035309 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005100 3.246957 0.054745 2 6 0 -1.184943 2.517825 0.024946 3 6 0 1.186487 2.498075 0.038509 4 6 0 -1.214644 1.113706 -0.008478 5 6 0 1.230845 1.092832 -0.002705 6 6 0 0.005564 0.379294 -0.024188 7 1 0 -2.140310 3.036880 0.029863 8 1 0 2.142002 3.012666 0.057547 9 8 0 -0.003089 -0.960032 -0.061982 10 1 0 -0.957850 -1.245164 -0.091075 11 6 0 2.555118 0.471038 -0.017554 12 1 0 3.383528 1.193976 0.011707 13 7 0 2.762414 -0.793055 -0.060217 14 6 0 4.023934 -1.395403 -0.072544 15 6 0 3.946026 -2.810711 -0.151785 16 6 0 5.286922 -0.784023 -0.013864 17 6 0 5.111029 -3.583298 -0.172383 18 6 0 6.444062 -1.555888 -0.034253 19 6 0 6.350597 -2.952477 -0.113767 20 1 0 5.364542 0.298068 0.050339 21 1 0 5.024435 -4.663407 -0.233945 22 1 0 7.417424 -1.076098 0.012465 23 1 0 7.255924 -3.553589 -0.129647 24 8 0 2.735746 -3.402842 -0.209282 25 1 0 2.092683 -2.655766 -0.187851 26 6 0 -2.505685 0.450731 -0.034259 27 1 0 -3.384036 1.105464 -0.088356 28 7 0 -2.644720 -0.835214 0.003133 29 6 0 -3.905178 -1.450388 -0.108524 30 6 0 -4.971418 -0.958232 -0.877048 31 6 0 -4.057441 -2.680961 0.570579 32 6 0 -6.171457 -1.659314 -0.954044 33 6 0 -5.263178 -3.380853 0.492306 34 6 0 -6.313915 -2.868748 -0.265082 35 1 0 -4.837288 -0.043224 -1.447285 36 1 0 -6.984438 -1.276291 -1.563512 37 1 0 -5.354047 -4.318566 1.031010 38 1 0 -7.247304 -3.421340 -0.326211 39 6 0 -0.017821 4.787016 0.094477 40 6 0 1.400790 5.386555 0.130047 41 1 0 1.980315 5.119948 -0.761196 42 1 0 1.336702 6.479901 0.164830 43 1 0 1.960343 5.061689 1.014664 44 6 0 -0.733575 5.330319 -1.164880 45 1 0 -0.766325 6.426365 -1.141508 46 1 0 -0.207908 5.025383 -2.076900 47 1 0 -1.765070 4.969586 -1.238739 48 6 0 -0.770384 5.262416 1.360274 49 1 0 -0.795535 6.358063 1.400852 50 1 0 -1.805864 4.906432 1.379606 51 1 0 -0.276337 4.900540 2.269049 52 8 0 -3.053890 -3.189774 1.330332 53 1 0 -2.310605 -2.561263 1.288195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1533426 0.0973434 0.0613111 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.1714614895 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.18016954 A.U. after 11 cycles Convg = 0.8951D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.001142364 RMS 0.000208514 Step number 19 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 4.94D-01 RLast= 1.35D-01 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00156 0.00234 0.00271 0.00383 0.00567 Eigenvalues --- 0.00661 0.01034 0.01228 0.01373 0.01448 Eigenvalues --- 0.01531 0.01543 0.01657 0.01797 0.01921 Eigenvalues --- 0.01949 0.01969 0.02018 0.02066 0.02087 Eigenvalues --- 0.02088 0.02095 0.02106 0.02118 0.02122 Eigenvalues --- 0.02124 0.02144 0.02145 0.02146 0.02150 Eigenvalues --- 0.02152 0.02157 0.02157 0.02159 0.02161 Eigenvalues --- 0.02203 0.02339 0.02394 0.03119 0.03615 Eigenvalues --- 0.04485 0.05057 0.05208 0.05280 0.05340 Eigenvalues --- 0.05481 0.05498 0.05547 0.05649 0.06182 Eigenvalues --- 0.06670 0.08541 0.14680 0.15107 0.15272 Eigenvalues --- 0.15641 0.15773 0.15848 0.15908 0.15977 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16021 0.16053 0.16106 0.16143 0.16380 Eigenvalues --- 0.16696 0.17127 0.19847 0.21671 0.21997 Eigenvalues --- 0.22015 0.22244 0.22518 0.22542 0.23391 Eigenvalues --- 0.23620 0.24148 0.24430 0.24687 0.24755 Eigenvalues --- 0.24940 0.25019 0.25231 0.25375 0.26695 Eigenvalues --- 0.27186 0.27823 0.28285 0.28501 0.28574 Eigenvalues --- 0.30077 0.32266 0.33415 0.33732 0.33843 Eigenvalues --- 0.34028 0.34108 0.34125 0.34133 0.34139 Eigenvalues --- 0.34153 0.34198 0.34357 0.34661 0.34963 Eigenvalues --- 0.35242 0.35246 0.35246 0.35251 0.35279 Eigenvalues --- 0.35285 0.35337 0.35362 0.36253 0.37673 Eigenvalues --- 0.39216 0.40199 0.41211 0.41381 0.41842 Eigenvalues --- 0.42069 0.42206 0.43202 0.45154 0.45221 Eigenvalues --- 0.45455 0.45496 0.45638 0.45860 0.45994 Eigenvalues --- 0.46273 0.46403 0.46633 0.46729 0.47460 Eigenvalues --- 0.51735 0.53931 0.54152 0.55066 0.57692 Eigenvalues --- 0.62535 0.74573 0.762811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.33337. Iteration 1 RMS(Cart)= 0.01792014 RMS(Int)= 0.00006308 Iteration 2 RMS(Cart)= 0.00013958 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 -0.00032 -0.00008 -0.00032 -0.00040 2.63760 R2 2.64343 0.00032 0.00003 0.00047 0.00050 2.64393 R3 2.91158 -0.00054 -0.00017 -0.00067 -0.00084 2.91074 R4 2.65475 0.00012 -0.00001 0.00023 0.00022 2.65497 R5 2.05465 0.00023 0.00025 0.00003 0.00029 2.05494 R6 2.65799 0.00010 0.00018 -0.00007 0.00011 2.65810 R7 2.05118 -0.00018 -0.00003 -0.00026 -0.00029 2.05089 R8 2.69146 -0.00010 -0.00008 -0.00028 -0.00036 2.69110 R9 2.74302 0.00007 0.00003 0.00027 0.00030 2.74332 R10 2.67976 -0.00018 0.00014 -0.00027 -0.00013 2.67962 R11 2.76478 -0.00018 -0.00046 0.00009 -0.00037 2.76441 R12 2.53202 -0.00016 -0.00004 -0.00006 -0.00009 2.53192 R13 1.88378 -0.00020 -0.00021 -0.00019 -0.00040 1.88338 R14 3.28533 -0.00003 -0.00010 0.00005 -0.00005 3.28529 R15 2.07849 0.00011 -0.00004 0.00021 0.00017 2.07866 R16 2.42204 -0.00014 0.00029 -0.00025 0.00004 2.42208 R17 2.64184 -0.00082 -0.00003 -0.00099 -0.00102 2.64082 R18 2.68278 -0.00008 -0.00003 0.00001 -0.00002 2.68275 R19 2.65395 -0.00014 -0.00023 0.00004 -0.00018 2.65377 R20 2.64193 0.00025 0.00008 0.00028 0.00037 2.64230 R21 2.54847 0.00051 0.00010 0.00057 0.00067 2.54914 R22 2.62880 -0.00004 0.00007 -0.00016 -0.00009 2.62871 R23 2.05370 0.00009 0.00000 0.00014 0.00015 2.05384 R24 2.63066 -0.00004 -0.00004 -0.00009 -0.00013 2.63053 R25 2.05096 0.00000 0.00002 0.00001 0.00003 2.05099 R26 2.64934 0.00012 0.00001 0.00018 0.00019 2.64953 R27 2.05261 -0.00001 -0.00003 0.00000 -0.00003 2.05258 R28 2.05382 0.00002 0.00005 -0.00001 0.00003 2.05385 R29 1.86319 0.00027 0.00022 0.00003 0.00025 1.86344 R30 2.07276 0.00010 -0.00021 0.00023 0.00003 2.07279 R31 2.44527 0.00003 0.00022 -0.00006 0.00016 2.44543 R32 2.65885 0.00000 0.00063 0.00015 0.00078 2.65963 R33 2.65217 -0.00028 0.00019 -0.00045 -0.00025 2.65191 R34 2.67159 -0.00001 -0.00011 -0.00031 -0.00042 2.67117 R35 2.63041 0.00009 -0.00038 0.00037 -0.00001 2.63040 R36 2.05312 0.00011 -0.00004 0.00017 0.00013 2.05324 R37 2.63871 0.00005 0.00057 -0.00022 0.00035 2.63906 R38 2.56560 0.00008 -0.00051 0.00065 0.00014 2.56574 R39 2.64406 -0.00007 0.00047 -0.00039 0.00007 2.64414 R40 2.05198 -0.00001 -0.00002 0.00001 -0.00002 2.05197 R41 2.63204 0.00004 -0.00062 0.00045 -0.00017 2.63187 R42 2.05082 0.00002 0.00003 0.00002 0.00005 2.05087 R43 2.05304 0.00000 -0.00001 0.00000 -0.00001 2.05303 R44 2.91114 0.00029 -0.00012 0.00047 0.00035 2.91149 R45 2.92356 -0.00018 -0.00025 -0.00007 -0.00032 2.92324 R46 2.92426 -0.00031 -0.00021 -0.00014 -0.00035 2.92391 R47 2.07116 0.00005 0.00013 -0.00008 0.00004 2.07121 R48 2.07071 -0.00017 -0.00015 -0.00020 -0.00034 2.07037 R49 2.07111 0.00004 -0.00014 0.00022 0.00008 2.07119 R50 2.07262 -0.00007 0.00004 -0.00017 -0.00013 2.07249 R51 2.07103 -0.00003 -0.00008 -0.00001 -0.00009 2.07094 R52 2.06972 0.00014 0.00003 0.00016 0.00020 2.06991 R53 2.07244 -0.00003 0.00016 -0.00017 -0.00001 2.07243 R54 2.06950 0.00021 0.00010 0.00028 0.00038 2.06988 R55 2.07087 0.00001 0.00000 0.00000 0.00000 2.07087 R56 1.84117 -0.00024 -0.00014 -0.00020 -0.00034 1.84083 A1 2.02650 0.00012 0.00016 0.00010 0.00026 2.02676 A2 2.10592 -0.00105 -0.00158 -0.00036 -0.00194 2.10398 A3 2.15075 0.00093 0.00142 0.00028 0.00170 2.15245 A4 2.14192 -0.00004 0.00011 -0.00023 -0.00011 2.14181 A5 2.09396 -0.00012 -0.00005 -0.00026 -0.00031 2.09364 A6 2.04730 0.00016 -0.00006 0.00049 0.00043 2.04773 A7 2.16740 -0.00018 -0.00026 -0.00007 -0.00034 2.16706 A8 2.08225 0.00026 0.00054 0.00032 0.00086 2.08311 A9 2.03353 -0.00008 -0.00028 -0.00025 -0.00053 2.03301 A10 2.09155 0.00000 -0.00018 0.00015 -0.00003 2.09152 A11 2.06659 0.00017 0.00026 0.00031 0.00057 2.06716 A12 2.12503 -0.00017 -0.00009 -0.00045 -0.00053 2.12450 A13 2.06679 0.00001 0.00003 -0.00006 -0.00003 2.06676 A14 2.04142 0.00031 0.00033 0.00051 0.00083 2.04225 A15 2.17497 -0.00032 -0.00035 -0.00045 -0.00080 2.17417 A16 2.07217 0.00009 0.00013 0.00013 0.00026 2.07243 A17 2.10622 0.00010 -0.00014 0.00014 0.00001 2.10623 A18 2.10479 -0.00019 0.00000 -0.00027 -0.00027 2.10452 A19 1.86808 0.00020 -0.00024 0.00054 0.00030 1.86838 A20 1.98462 0.00016 0.00049 0.00017 0.00066 1.98528 A21 2.17231 -0.00012 -0.00003 -0.00017 -0.00020 2.17211 A22 2.12625 -0.00005 -0.00046 0.00001 -0.00046 2.12579 A23 2.17875 -0.00076 -0.00095 -0.00107 -0.00202 2.17673 A24 1.96115 0.00006 -0.00049 0.00085 0.00036 1.96150 A25 2.24410 -0.00036 0.00002 -0.00112 -0.00111 2.24299 A26 2.07793 0.00031 0.00048 0.00027 0.00075 2.07869 A27 2.10135 -0.00028 -0.00038 -0.00034 -0.00072 2.10064 A28 2.08215 -0.00003 -0.00049 0.00036 -0.00012 2.08202 A29 2.09968 0.00031 0.00087 -0.00003 0.00084 2.10053 A30 2.10121 -0.00007 -0.00018 -0.00005 -0.00023 2.10099 A31 2.09457 -0.00008 -0.00015 -0.00026 -0.00040 2.09417 A32 2.08740 0.00014 0.00033 0.00030 0.00063 2.08802 A33 2.08400 0.00005 0.00003 0.00013 0.00015 2.08415 A34 2.07637 -0.00010 0.00006 -0.00041 -0.00035 2.07603 A35 2.12281 0.00004 -0.00009 0.00028 0.00019 2.12301 A36 2.09221 -0.00006 -0.00014 -0.00004 -0.00018 2.09203 A37 2.09403 0.00002 0.00032 -0.00013 0.00020 2.09423 A38 2.09694 0.00003 -0.00019 0.00017 -0.00002 2.09692 A39 2.10966 0.00004 0.00019 0.00003 0.00021 2.10987 A40 2.08345 0.00000 -0.00005 0.00007 0.00002 2.08347 A41 2.09008 -0.00005 -0.00014 -0.00009 -0.00024 2.08984 A42 1.82524 0.00061 0.00051 0.00112 0.00162 1.82687 A43 2.02693 0.00009 -0.00054 0.00051 -0.00005 2.02688 A44 2.15191 -0.00002 -0.00004 -0.00005 -0.00011 2.15180 A45 2.10435 -0.00006 0.00058 -0.00046 0.00009 2.10444 A46 2.12759 -0.00114 0.00072 -0.00301 -0.00228 2.12531 A47 2.17819 -0.00076 0.00131 -0.00245 -0.00115 2.17704 A48 2.02521 0.00066 -0.00098 0.00203 0.00105 2.02626 A49 2.07882 0.00010 -0.00029 0.00040 0.00011 2.07893 A50 2.10440 0.00005 0.00018 0.00007 0.00026 2.10466 A51 2.08168 -0.00010 0.00091 -0.00083 0.00008 2.08176 A52 2.09623 0.00005 -0.00110 0.00082 -0.00028 2.09595 A53 2.09713 -0.00014 0.00010 -0.00042 -0.00032 2.09681 A54 2.11229 0.00018 0.00058 0.00004 0.00063 2.11292 A55 2.07350 -0.00004 -0.00066 0.00040 -0.00026 2.07325 A56 2.08967 -0.00006 0.00011 -0.00030 -0.00019 2.08948 A57 2.09307 -0.00001 -0.00004 -0.00006 -0.00010 2.09298 A58 2.10023 0.00007 -0.00007 0.00037 0.00030 2.10053 A59 2.09164 0.00007 0.00008 0.00024 0.00032 2.09196 A60 2.06868 -0.00004 -0.00051 0.00015 -0.00036 2.06832 A61 2.12287 -0.00003 0.00043 -0.00039 0.00004 2.12291 A62 2.10455 -0.00003 -0.00017 0.00000 -0.00018 2.10437 A63 2.09373 0.00006 -0.00004 0.00034 0.00029 2.09403 A64 2.08486 -0.00003 0.00022 -0.00033 -0.00012 2.08474 A65 1.95617 0.00037 0.00146 0.00111 0.00257 1.95874 A66 1.91443 -0.00039 -0.00057 -0.00144 -0.00201 1.91243 A67 1.91283 -0.00016 -0.00190 -0.00092 -0.00283 1.91001 A68 1.88406 0.00022 0.00015 0.00185 0.00200 1.88605 A69 1.88535 -0.00002 0.00182 0.00028 0.00210 1.88745 A70 1.91025 -0.00001 -0.00095 -0.00086 -0.00181 1.90844 A71 1.95355 0.00010 -0.00052 0.00076 0.00024 1.95378 A72 1.91261 -0.00008 -0.00004 -0.00004 -0.00008 1.91253 A73 1.95350 0.00003 0.00124 -0.00094 0.00031 1.95380 A74 1.87491 -0.00001 -0.00024 0.00064 0.00040 1.87531 A75 1.89050 -0.00006 0.00027 -0.00064 -0.00036 1.89013 A76 1.87549 0.00000 -0.00078 0.00025 -0.00053 1.87496 A77 1.92561 0.00011 -0.00023 0.00055 0.00032 1.92593 A78 1.93670 0.00002 0.00031 0.00031 0.00062 1.93732 A79 1.95514 -0.00029 -0.00012 -0.00089 -0.00101 1.95412 A80 1.88610 -0.00002 0.00010 -0.00001 0.00009 1.88619 A81 1.87806 0.00005 -0.00059 -0.00016 -0.00075 1.87731 A82 1.87965 0.00013 0.00053 0.00020 0.00073 1.88038 A83 1.92660 -0.00002 0.00048 -0.00019 0.00028 1.92688 A84 1.95456 -0.00017 -0.00181 0.00008 -0.00173 1.95283 A85 1.93654 0.00005 0.00036 0.00016 0.00052 1.93706 A86 1.87802 0.00004 0.00051 -0.00041 0.00009 1.87811 A87 1.88553 0.00005 0.00038 0.00022 0.00059 1.88613 A88 1.87999 0.00006 0.00015 0.00015 0.00030 1.88029 A89 1.87334 -0.00001 -0.00045 0.00067 0.00022 1.87355 D1 0.00883 -0.00007 -0.00091 -0.00231 -0.00322 0.00561 D2 -3.13573 -0.00011 -0.00192 -0.00148 -0.00341 -3.13914 D3 -3.13883 0.00003 0.00201 0.00080 0.00281 -3.13602 D4 -0.00021 -0.00001 0.00100 0.00162 0.00262 0.00241 D5 -0.00192 0.00009 0.00158 0.00156 0.00314 0.00122 D6 3.13876 0.00005 0.00029 0.00180 0.00209 3.14085 D7 -3.13728 0.00000 -0.00143 -0.00163 -0.00306 -3.14034 D8 0.00341 -0.00004 -0.00272 -0.00139 -0.00411 -0.00070 D9 3.13666 -0.00010 -0.00587 0.01632 0.01045 -3.13607 D10 -1.05402 0.00015 -0.00512 0.01839 0.01327 -1.04075 D11 1.04361 -0.00020 -0.00781 0.01587 0.00806 1.05167 D12 -0.01144 0.00000 -0.00273 0.01965 0.01692 0.00548 D13 2.08106 0.00025 -0.00199 0.02173 0.01974 2.10080 D14 -2.10450 -0.00010 -0.00467 0.01921 0.01453 -2.08996 D15 -0.00916 -0.00001 -0.00034 0.00161 0.00127 -0.00789 D16 3.13883 -0.00008 0.00004 0.00020 0.00024 3.13907 D17 3.13533 0.00003 0.00064 0.00081 0.00145 3.13678 D18 0.00013 -0.00004 0.00102 -0.00060 0.00043 0.00056 D19 -0.00450 -0.00003 -0.00094 -0.00011 -0.00105 -0.00555 D20 3.13924 -0.00007 -0.00181 0.00026 -0.00155 3.13769 D21 3.13798 0.00001 0.00032 -0.00035 -0.00003 3.13795 D22 -0.00146 -0.00003 -0.00056 0.00003 -0.00053 -0.00199 D23 0.00222 0.00007 0.00101 -0.00004 0.00097 0.00319 D24 -3.13644 0.00017 0.00231 -0.00027 0.00204 -3.13440 D25 3.13720 0.00015 0.00062 0.00142 0.00204 3.13924 D26 -0.00146 0.00025 0.00191 0.00119 0.00311 0.00164 D27 0.06369 -0.00006 -0.00156 -0.00791 -0.00946 0.05423 D28 -3.07789 0.00030 -0.00039 0.00364 0.00326 -3.07463 D29 -3.07138 -0.00013 -0.00117 -0.00935 -0.01051 -3.08189 D30 0.07023 0.00022 0.00000 0.00220 0.00221 0.07244 D31 0.00424 -0.00005 -0.00040 -0.00067 -0.00107 0.00317 D32 -3.14028 -0.00016 -0.00170 -0.00044 -0.00214 3.14076 D33 -3.13968 -0.00001 0.00054 -0.00108 -0.00053 -3.14022 D34 -0.00102 -0.00011 -0.00075 -0.00085 -0.00160 -0.00262 D35 0.00580 -0.00009 -0.00156 -0.01382 -0.01539 -0.00958 D36 -3.13590 -0.00002 -0.00078 -0.01229 -0.01307 3.13422 D37 -3.13349 -0.00013 -0.00250 -0.01342 -0.01592 3.13378 D38 0.00800 -0.00006 -0.00171 -0.01189 -0.01360 -0.00560 D39 0.01798 0.00033 0.00389 0.00230 0.00619 0.02417 D40 -3.12062 0.00043 0.00521 0.00206 0.00727 -3.11335 D41 -3.13971 -0.00019 -0.00204 -0.00093 -0.00297 3.14051 D42 0.00177 -0.00012 -0.00120 0.00072 -0.00047 0.00130 D43 -3.11926 -0.00007 -0.00019 -0.00100 -0.00118 -3.12044 D44 0.02610 -0.00015 -0.00156 -0.00065 -0.00221 0.02388 D45 -3.13936 -0.00012 -0.00180 0.00009 -0.00172 -3.14107 D46 0.00414 -0.00020 -0.00265 -0.00035 -0.00300 0.00114 D47 -0.00112 -0.00005 -0.00057 -0.00023 -0.00080 -0.00193 D48 -3.14081 -0.00013 -0.00142 -0.00067 -0.00208 3.14029 D49 3.13848 0.00011 0.00176 -0.00014 0.00162 3.14010 D50 -0.00052 0.00007 0.00118 -0.00017 0.00101 0.00049 D51 0.00086 0.00003 0.00031 0.00023 0.00054 0.00139 D52 -3.13814 -0.00001 -0.00028 0.00020 -0.00008 -3.13821 D53 0.00057 0.00004 0.00044 0.00001 0.00045 0.00101 D54 -3.14098 0.00000 -0.00002 -0.00015 -0.00018 -3.14116 D55 3.14023 0.00012 0.00129 0.00045 0.00174 -3.14121 D56 -0.00132 0.00007 0.00083 0.00029 0.00112 -0.00020 D57 0.00654 -0.00033 -0.00737 -0.00133 -0.00870 -0.00216 D58 -3.13315 -0.00041 -0.00822 -0.00177 -0.00999 3.14005 D59 -0.00005 0.00001 0.00009 -0.00001 0.00008 0.00003 D60 -3.14052 -0.00001 -0.00022 0.00004 -0.00018 -3.14070 D61 3.13896 0.00005 0.00067 0.00002 0.00069 3.13965 D62 -0.00151 0.00003 0.00036 0.00006 0.00043 -0.00108 D63 0.00026 0.00000 -0.00003 0.00021 0.00018 0.00045 D64 3.14142 -0.00002 -0.00021 -0.00011 -0.00032 3.14110 D65 -3.14137 0.00005 0.00044 0.00038 0.00082 -3.14055 D66 -0.00022 0.00002 0.00026 0.00006 0.00032 0.00010 D67 -0.00053 -0.00002 -0.00023 -0.00021 -0.00045 -0.00098 D68 3.14150 0.00000 -0.00005 0.00011 0.00006 3.14156 D69 3.13994 0.00000 0.00008 -0.00026 -0.00019 3.13975 D70 -0.00121 0.00002 0.00026 0.00006 0.00032 -0.00089 D71 -3.07010 -0.00037 0.00149 -0.01046 -0.00897 -3.07907 D72 0.07150 0.00001 0.00271 0.00158 0.00429 0.07580 D73 0.57687 -0.00022 -0.01802 0.00865 -0.00936 0.56751 D74 -2.61255 -0.00021 -0.01725 0.00801 -0.00924 -2.62179 D75 3.11038 0.00003 0.00052 -0.00016 0.00036 3.11074 D76 0.01375 -0.00003 0.00056 -0.00175 -0.00120 0.01255 D77 0.01798 0.00001 -0.00025 0.00046 0.00021 0.01819 D78 -3.07866 -0.00005 -0.00022 -0.00113 -0.00135 -3.08000 D79 -3.11578 0.00000 -0.00019 -0.00008 -0.00027 -3.11605 D80 0.05098 -0.00012 -0.00146 -0.00132 -0.00277 0.04820 D81 -0.01914 -0.00001 0.00058 -0.00077 -0.00019 -0.01933 D82 -3.13557 -0.00013 -0.00069 -0.00201 -0.00270 -3.13826 D83 -0.00590 0.00000 -0.00025 0.00003 -0.00022 -0.00611 D84 -3.12586 -0.00002 -0.00005 -0.00051 -0.00056 -3.12642 D85 3.09036 0.00005 -0.00023 0.00159 0.00136 3.09172 D86 -0.02960 0.00004 -0.00003 0.00105 0.00102 -0.02858 D87 0.00825 0.00001 -0.00041 0.00060 0.00019 0.00844 D88 -3.13247 -0.00002 -0.00043 0.00007 -0.00036 -3.13284 D89 3.12523 0.00014 0.00085 0.00181 0.00265 3.12788 D90 -0.01549 0.00010 0.00083 0.00127 0.00210 -0.01339 D91 0.00501 -0.00010 0.00139 -0.00492 -0.00353 0.00148 D92 -3.11175 -0.00022 0.00013 -0.00613 -0.00600 -3.11775 D93 -0.00532 0.00001 0.00042 -0.00020 0.00022 -0.00510 D94 -3.13670 0.00001 0.00040 0.00005 0.00045 -3.13625 D95 3.11456 0.00002 0.00022 0.00033 0.00055 3.11511 D96 -0.01683 0.00003 0.00021 0.00058 0.00079 -0.01604 D97 0.00409 -0.00001 -0.00009 -0.00011 -0.00021 0.00388 D98 3.13552 -0.00002 -0.00008 -0.00036 -0.00044 3.13509 D99 -3.13840 0.00002 -0.00007 0.00044 0.00037 -3.13804 D100 -0.00697 0.00002 -0.00006 0.00019 0.00014 -0.00683 D101 1.07046 -0.00006 -0.00870 -0.00288 -0.01158 1.05888 D102 -3.13457 -0.00006 -0.00936 -0.00163 -0.01098 3.13763 D103 -1.05574 -0.00008 -0.00957 -0.00193 -0.01150 -1.06724 D104 -1.03969 0.00005 -0.00899 -0.00302 -0.01201 -1.05170 D105 1.03846 0.00005 -0.00965 -0.00176 -0.01142 1.02704 D106 3.11729 0.00003 -0.00987 -0.00206 -0.01193 3.10536 D107 -3.10370 -0.00005 -0.00894 -0.00316 -0.01210 -3.11580 D108 -1.02555 -0.00004 -0.00959 -0.00190 -0.01150 -1.03705 D109 1.05328 -0.00007 -0.00981 -0.00220 -0.01202 1.04127 D110 3.12994 -0.00028 0.00043 0.00209 0.00252 3.13247 D111 -1.06334 -0.00022 0.00060 0.00264 0.00325 -1.06009 D112 1.03812 -0.00024 0.00141 0.00251 0.00392 1.04204 D113 -1.01725 0.00007 0.00196 0.00374 0.00570 -1.01155 D114 1.07266 0.00013 0.00214 0.00429 0.00642 1.07908 D115 -3.10907 0.00011 0.00295 0.00415 0.00710 -3.10197 D116 1.03074 0.00016 0.00369 0.00465 0.00834 1.03908 D117 3.12065 0.00022 0.00387 0.00520 0.00906 3.12971 D118 -1.06108 0.00020 0.00468 0.00506 0.00974 -1.05134 D119 -3.14032 0.00037 0.00451 -0.00024 0.00427 -3.13605 D120 -1.04826 0.00029 0.00428 -0.00083 0.00344 -1.04481 D121 1.05313 0.00028 0.00349 -0.00048 0.00301 1.05614 D122 1.00704 0.00003 0.00274 -0.00121 0.00153 1.00857 D123 3.09910 -0.00005 0.00251 -0.00181 0.00071 3.09981 D124 -1.08270 -0.00005 0.00172 -0.00145 0.00027 -1.08243 D125 -1.04014 -0.00021 0.00206 -0.00310 -0.00104 -1.04118 D126 1.05192 -0.00029 0.00183 -0.00370 -0.00187 1.05006 D127 -3.12988 -0.00030 0.00104 -0.00335 -0.00230 -3.13218 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.087326 0.001800 NO RMS Displacement 0.017918 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001190 3.246712 0.052248 2 6 0 -1.187504 2.515849 0.020882 3 6 0 1.184177 2.499839 0.037118 4 6 0 -1.214787 1.111671 -0.016819 5 6 0 1.230689 1.094733 -0.008143 6 6 0 0.006543 0.379529 -0.033869 7 1 0 -2.143684 3.033700 0.028100 8 1 0 2.139029 3.015203 0.059355 9 8 0 0.000265 -0.959564 -0.078073 10 1 0 -0.953504 -1.246221 -0.116111 11 6 0 2.555213 0.473942 -0.023173 12 1 0 3.383697 1.197326 -0.006278 13 7 0 2.763103 -0.790384 -0.055471 14 6 0 4.025657 -1.389218 -0.071225 15 6 0 3.951548 -2.805496 -0.135057 16 6 0 5.286610 -0.772475 -0.029754 17 6 0 5.119492 -3.573900 -0.158569 18 6 0 6.446340 -1.540288 -0.052680 19 6 0 6.357101 -2.938011 -0.117596 20 1 0 5.360111 0.310627 0.022434 21 1 0 5.036187 -4.654908 -0.207948 22 1 0 7.418374 -1.056727 -0.019497 23 1 0 7.264523 -3.535932 -0.135435 24 8 0 2.742280 -3.402028 -0.173519 25 1 0 2.095742 -2.658030 -0.144658 26 6 0 -2.504448 0.445741 -0.044247 27 1 0 -3.384615 1.098910 -0.086785 28 7 0 -2.640514 -0.840619 -0.007205 29 6 0 -3.902270 -1.455606 -0.110090 30 6 0 -4.976681 -0.955425 -0.861623 31 6 0 -4.047396 -2.692632 0.558307 32 6 0 -6.178078 -1.654845 -0.932198 33 6 0 -5.254639 -3.390994 0.486549 34 6 0 -6.313532 -2.871089 -0.253810 35 1 0 -4.848939 -0.034101 -1.423218 36 1 0 -6.997581 -1.264871 -1.528361 37 1 0 -5.339691 -4.334177 1.016634 38 1 0 -7.247652 -3.422956 -0.310050 39 6 0 -0.027227 4.785995 0.100386 40 6 0 1.387980 5.394664 0.121642 41 1 0 1.962434 5.126983 -0.772586 42 1 0 1.317193 6.487558 0.151646 43 1 0 1.956751 5.078228 1.003483 44 6 0 -0.764626 5.329950 -1.145925 45 1 0 -0.800385 6.425769 -1.119813 46 1 0 -0.253684 5.028362 -2.067323 47 1 0 -1.796498 4.966841 -1.202362 48 6 0 -0.769435 5.247547 1.377150 49 1 0 -0.803888 6.342661 1.424548 50 1 0 -1.801655 4.882091 1.404079 51 1 0 -0.263068 4.884122 2.278494 52 8 0 -3.034929 -3.211491 1.299341 53 1 0 -2.289753 -2.585927 1.251366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535108 0.0973790 0.0613075 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.5125937548 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.18020416 A.U. after 11 cycles Convg = 0.3696D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000254638 RMS 0.000048553 Step number 20 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 9.64D-01 RLast= 6.95D-02 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00202 0.00239 0.00297 0.00382 0.00595 Eigenvalues --- 0.00660 0.01009 0.01310 0.01374 0.01495 Eigenvalues --- 0.01537 0.01543 0.01685 0.01810 0.01939 Eigenvalues --- 0.01963 0.02006 0.02045 0.02086 0.02088 Eigenvalues --- 0.02093 0.02104 0.02110 0.02116 0.02123 Eigenvalues --- 0.02124 0.02144 0.02145 0.02147 0.02151 Eigenvalues --- 0.02152 0.02157 0.02158 0.02159 0.02161 Eigenvalues --- 0.02273 0.02339 0.02835 0.03134 0.03755 Eigenvalues --- 0.04506 0.05065 0.05205 0.05285 0.05342 Eigenvalues --- 0.05473 0.05494 0.05522 0.05595 0.06155 Eigenvalues --- 0.06479 0.08508 0.14421 0.15111 0.15227 Eigenvalues --- 0.15656 0.15748 0.15845 0.15865 0.15963 Eigenvalues --- 0.15982 0.15995 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16016 0.16055 0.16091 0.16130 0.16325 Eigenvalues --- 0.16590 0.17133 0.19757 0.21664 0.21997 Eigenvalues --- 0.22014 0.22224 0.22472 0.22539 0.23395 Eigenvalues --- 0.23627 0.24153 0.24405 0.24688 0.24730 Eigenvalues --- 0.24952 0.24998 0.25226 0.25361 0.26208 Eigenvalues --- 0.27184 0.27898 0.28284 0.28473 0.28708 Eigenvalues --- 0.30089 0.30824 0.33349 0.33673 0.33838 Eigenvalues --- 0.33970 0.34108 0.34130 0.34134 0.34139 Eigenvalues --- 0.34141 0.34177 0.34337 0.34385 0.34886 Eigenvalues --- 0.35242 0.35246 0.35246 0.35251 0.35279 Eigenvalues --- 0.35286 0.35351 0.35359 0.35561 0.37665 Eigenvalues --- 0.39237 0.40104 0.41220 0.41450 0.41802 Eigenvalues --- 0.42050 0.42210 0.43103 0.45089 0.45198 Eigenvalues --- 0.45396 0.45514 0.45636 0.45817 0.45959 Eigenvalues --- 0.46239 0.46324 0.46629 0.46699 0.47369 Eigenvalues --- 0.51671 0.53931 0.54070 0.55093 0.57123 Eigenvalues --- 0.62127 0.74519 0.763081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.03839. Iteration 1 RMS(Cart)= 0.00754236 RMS(Int)= 0.00001352 Iteration 2 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63760 -0.00006 0.00002 -0.00020 -0.00018 2.63742 R2 2.64393 -0.00003 -0.00002 0.00007 0.00005 2.64398 R3 2.91074 -0.00024 0.00003 -0.00083 -0.00080 2.90994 R4 2.65497 0.00001 -0.00001 0.00004 0.00003 2.65500 R5 2.05494 0.00007 -0.00001 0.00019 0.00018 2.05512 R6 2.65810 0.00005 0.00000 0.00009 0.00008 2.65818 R7 2.05089 0.00001 0.00001 -0.00008 -0.00007 2.05082 R8 2.69110 0.00002 0.00001 0.00004 0.00005 2.69115 R9 2.74332 -0.00001 -0.00001 -0.00006 -0.00008 2.74324 R10 2.67962 -0.00002 0.00001 -0.00012 -0.00012 2.67951 R11 2.76441 -0.00006 0.00001 -0.00024 -0.00023 2.76418 R12 2.53192 -0.00006 0.00000 -0.00017 -0.00016 2.53176 R13 1.88338 -0.00010 0.00002 -0.00024 -0.00022 1.88316 R14 3.28529 0.00003 0.00000 0.00034 0.00034 3.28563 R15 2.07866 0.00001 -0.00001 0.00007 0.00006 2.07872 R16 2.42208 0.00000 0.00000 -0.00004 -0.00004 2.42204 R17 2.64082 -0.00016 0.00004 -0.00045 -0.00041 2.64041 R18 2.68275 -0.00010 0.00000 -0.00026 -0.00026 2.68250 R19 2.65377 0.00001 0.00001 0.00004 0.00004 2.65381 R20 2.64230 0.00006 -0.00001 0.00018 0.00017 2.64247 R21 2.54914 0.00005 -0.00003 0.00025 0.00023 2.54937 R22 2.62871 -0.00001 0.00000 -0.00005 -0.00004 2.62867 R23 2.05384 0.00001 -0.00001 0.00004 0.00003 2.05388 R24 2.63053 -0.00002 0.00000 -0.00006 -0.00006 2.63047 R25 2.05099 0.00000 0.00000 0.00001 0.00001 2.05100 R26 2.64953 0.00003 -0.00001 0.00011 0.00010 2.64963 R27 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R28 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R29 1.86344 0.00004 -0.00001 0.00008 0.00007 1.86352 R30 2.07279 0.00002 0.00000 0.00009 0.00009 2.07288 R31 2.44543 0.00001 -0.00001 -0.00001 -0.00001 2.44542 R32 2.65963 -0.00006 -0.00003 -0.00013 -0.00016 2.65947 R33 2.65191 -0.00007 0.00001 -0.00021 -0.00020 2.65171 R34 2.67117 0.00002 0.00002 -0.00004 -0.00002 2.67115 R35 2.63040 0.00005 0.00000 0.00016 0.00016 2.63057 R36 2.05324 0.00003 0.00000 0.00011 0.00010 2.05334 R37 2.63906 -0.00005 -0.00001 -0.00017 -0.00018 2.63888 R38 2.56574 -0.00002 -0.00001 -0.00002 -0.00003 2.56571 R39 2.64414 -0.00005 0.00000 -0.00017 -0.00017 2.64397 R40 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 R41 2.63187 0.00005 0.00001 0.00020 0.00020 2.63207 R42 2.05087 0.00000 0.00000 0.00002 0.00002 2.05089 R43 2.05303 0.00000 0.00000 -0.00001 -0.00001 2.05302 R44 2.91149 -0.00007 -0.00001 -0.00013 -0.00014 2.91135 R45 2.92324 0.00001 0.00001 -0.00002 -0.00001 2.92323 R46 2.92391 -0.00009 0.00001 -0.00047 -0.00045 2.92345 R47 2.07121 0.00005 0.00000 0.00009 0.00009 2.07130 R48 2.07037 -0.00006 0.00001 -0.00020 -0.00019 2.07019 R49 2.07119 0.00004 0.00000 0.00015 0.00015 2.07134 R50 2.07249 -0.00001 0.00001 -0.00006 -0.00005 2.07244 R51 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R52 2.06991 0.00001 -0.00001 0.00002 0.00001 2.06993 R53 2.07243 0.00001 0.00000 -0.00002 -0.00002 2.07241 R54 2.06988 0.00004 -0.00001 0.00020 0.00019 2.07007 R55 2.07087 0.00000 0.00000 0.00001 0.00001 2.07088 R56 1.84083 -0.00007 0.00001 -0.00014 -0.00013 1.84070 A1 2.02676 0.00009 -0.00001 0.00028 0.00027 2.02702 A2 2.10398 -0.00018 0.00007 -0.00083 -0.00076 2.10322 A3 2.15245 0.00009 -0.00007 0.00055 0.00049 2.15294 A4 2.14181 -0.00004 0.00000 -0.00016 -0.00016 2.14165 A5 2.09364 -0.00001 0.00001 -0.00018 -0.00017 2.09347 A6 2.04773 0.00005 -0.00002 0.00034 0.00033 2.04806 A7 2.16706 -0.00005 0.00001 -0.00018 -0.00017 2.16690 A8 2.08311 0.00002 -0.00003 0.00021 0.00018 2.08329 A9 2.03301 0.00003 0.00002 -0.00003 -0.00001 2.03299 A10 2.09152 -0.00001 0.00000 -0.00001 -0.00001 2.09151 A11 2.06716 0.00003 -0.00002 0.00011 0.00009 2.06725 A12 2.12450 -0.00002 0.00002 -0.00010 -0.00008 2.12442 A13 2.06676 -0.00002 0.00000 -0.00004 -0.00004 2.06672 A14 2.04225 0.00002 -0.00003 0.00015 0.00012 2.04238 A15 2.17417 -0.00001 0.00003 -0.00011 -0.00008 2.17409 A16 2.07243 0.00003 -0.00001 0.00012 0.00011 2.07254 A17 2.10623 -0.00002 0.00000 0.00009 0.00009 2.10632 A18 2.10452 -0.00001 0.00001 -0.00021 -0.00020 2.10432 A19 1.86838 0.00002 -0.00001 0.00044 0.00042 1.86880 A20 1.98528 -0.00001 -0.00003 -0.00003 -0.00006 1.98522 A21 2.17211 0.00002 0.00001 0.00009 0.00010 2.17221 A22 2.12579 -0.00002 0.00002 -0.00005 -0.00004 2.12575 A23 2.17673 -0.00007 0.00008 -0.00041 -0.00033 2.17639 A24 1.96150 -0.00006 -0.00001 -0.00018 -0.00020 1.96131 A25 2.24299 0.00001 0.00004 -0.00007 -0.00003 2.24296 A26 2.07869 0.00005 -0.00003 0.00026 0.00023 2.07891 A27 2.10064 -0.00003 0.00003 -0.00021 -0.00018 2.10046 A28 2.08202 -0.00008 0.00000 -0.00028 -0.00028 2.08175 A29 2.10053 0.00011 -0.00003 0.00049 0.00046 2.10098 A30 2.10099 -0.00001 0.00001 -0.00007 -0.00006 2.10093 A31 2.09417 -0.00001 0.00002 -0.00011 -0.00010 2.09407 A32 2.08802 0.00002 -0.00002 0.00018 0.00016 2.08818 A33 2.08415 0.00000 -0.00001 0.00006 0.00005 2.08420 A34 2.07603 -0.00003 0.00001 -0.00026 -0.00025 2.07577 A35 2.12301 0.00002 -0.00001 0.00021 0.00020 2.12321 A36 2.09203 -0.00002 0.00001 -0.00009 -0.00008 2.09195 A37 2.09423 0.00001 -0.00001 0.00001 0.00000 2.09423 A38 2.09692 0.00001 0.00000 0.00008 0.00008 2.09700 A39 2.10987 0.00000 -0.00001 0.00005 0.00004 2.10992 A40 2.08347 0.00000 0.00000 0.00002 0.00002 2.08349 A41 2.08984 -0.00001 0.00001 -0.00007 -0.00006 2.08978 A42 1.82687 0.00010 -0.00006 0.00100 0.00093 1.82780 A43 2.02688 0.00002 0.00000 0.00024 0.00023 2.02711 A44 2.15180 0.00002 0.00000 -0.00002 -0.00003 2.15177 A45 2.10444 -0.00003 0.00000 -0.00013 -0.00014 2.10430 A46 2.12531 -0.00025 0.00009 -0.00106 -0.00097 2.12434 A47 2.17704 -0.00018 0.00004 -0.00080 -0.00076 2.17628 A48 2.02626 0.00016 -0.00004 0.00065 0.00061 2.02687 A49 2.07893 0.00002 0.00000 0.00013 0.00013 2.07905 A50 2.10466 0.00002 -0.00001 0.00006 0.00005 2.10471 A51 2.08176 -0.00004 0.00000 -0.00032 -0.00033 2.08144 A52 2.09595 0.00003 0.00001 0.00028 0.00030 2.09624 A53 2.09681 -0.00003 0.00001 -0.00017 -0.00016 2.09665 A54 2.11292 0.00004 -0.00002 0.00004 0.00002 2.11293 A55 2.07325 -0.00001 0.00001 0.00015 0.00016 2.07340 A56 2.08948 -0.00003 0.00001 -0.00016 -0.00016 2.08933 A57 2.09298 0.00000 0.00000 -0.00006 -0.00006 2.09291 A58 2.10053 0.00003 -0.00001 0.00023 0.00022 2.10074 A59 2.09196 0.00002 -0.00001 0.00010 0.00008 2.09204 A60 2.06832 0.00000 0.00001 0.00006 0.00008 2.06839 A61 2.12291 -0.00002 0.00000 -0.00016 -0.00016 2.12275 A62 2.10437 0.00000 0.00001 0.00003 0.00003 2.10441 A63 2.09403 0.00002 -0.00001 0.00020 0.00019 2.09422 A64 2.08474 -0.00002 0.00000 -0.00023 -0.00023 2.08451 A65 1.95874 0.00001 -0.00010 0.00068 0.00058 1.95932 A66 1.91243 -0.00011 0.00008 -0.00143 -0.00135 1.91107 A67 1.91001 0.00003 0.00011 -0.00028 -0.00017 1.90983 A68 1.88605 0.00010 -0.00008 0.00130 0.00122 1.88727 A69 1.88745 -0.00004 -0.00008 -0.00002 -0.00010 1.88735 A70 1.90844 0.00001 0.00007 -0.00023 -0.00016 1.90828 A71 1.95378 0.00003 -0.00001 0.00041 0.00040 1.95418 A72 1.91253 -0.00007 0.00000 -0.00046 -0.00045 1.91207 A73 1.95380 -0.00004 -0.00001 -0.00050 -0.00051 1.95329 A74 1.87531 0.00002 -0.00002 0.00027 0.00025 1.87556 A75 1.89013 0.00000 0.00001 -0.00018 -0.00017 1.88997 A76 1.87496 0.00006 0.00002 0.00050 0.00052 1.87548 A77 1.92593 0.00006 -0.00001 0.00053 0.00052 1.92645 A78 1.93732 0.00001 -0.00002 0.00009 0.00006 1.93738 A79 1.95412 -0.00012 0.00004 -0.00098 -0.00094 1.95318 A80 1.88619 -0.00002 0.00000 0.00006 0.00005 1.88625 A81 1.87731 0.00002 0.00003 0.00015 0.00018 1.87749 A82 1.88038 0.00004 -0.00003 0.00018 0.00015 1.88054 A83 1.92688 0.00001 -0.00001 -0.00013 -0.00014 1.92675 A84 1.95283 -0.00002 0.00007 -0.00001 0.00005 1.95288 A85 1.93706 0.00001 -0.00002 0.00020 0.00018 1.93723 A86 1.87811 -0.00001 0.00000 -0.00038 -0.00038 1.87774 A87 1.88613 0.00001 -0.00002 0.00029 0.00027 1.88640 A88 1.88029 0.00000 -0.00001 0.00002 0.00001 1.88030 A89 1.87355 -0.00001 -0.00001 -0.00007 -0.00008 1.87347 D1 0.00561 -0.00001 0.00012 -0.00166 -0.00154 0.00407 D2 -3.13914 -0.00003 0.00013 -0.00222 -0.00209 -3.14123 D3 -3.13602 0.00001 -0.00011 0.00085 0.00075 -3.13528 D4 0.00241 -0.00001 -0.00010 0.00029 0.00019 0.00260 D5 0.00122 0.00002 -0.00012 0.00185 0.00173 0.00295 D6 3.14085 0.00001 -0.00008 0.00158 0.00150 -3.14084 D7 -3.14034 0.00000 0.00012 -0.00074 -0.00063 -3.14096 D8 -0.00070 -0.00001 0.00016 -0.00101 -0.00086 -0.00156 D9 -3.13607 -0.00005 -0.00040 -0.00922 -0.00962 3.13749 D10 -1.04075 0.00001 -0.00051 -0.00812 -0.00863 -1.04938 D11 1.05167 -0.00003 -0.00031 -0.00944 -0.00975 1.04192 D12 0.00548 -0.00003 -0.00065 -0.00652 -0.00717 -0.00169 D13 2.10080 0.00003 -0.00076 -0.00542 -0.00618 2.09462 D14 -2.08996 -0.00001 -0.00056 -0.00674 -0.00730 -2.09726 D15 -0.00789 -0.00001 -0.00005 0.00034 0.00029 -0.00760 D16 3.13907 -0.00004 -0.00001 -0.00095 -0.00095 3.13812 D17 3.13678 0.00001 -0.00006 0.00089 0.00083 3.13762 D18 0.00056 -0.00002 -0.00002 -0.00040 -0.00041 0.00015 D19 -0.00555 -0.00001 0.00004 -0.00067 -0.00063 -0.00618 D20 3.13769 -0.00003 0.00006 -0.00124 -0.00118 3.13651 D21 3.13795 0.00000 0.00000 -0.00041 -0.00040 3.13754 D22 -0.00199 -0.00002 0.00002 -0.00098 -0.00096 -0.00295 D23 0.00319 0.00002 -0.00004 0.00091 0.00087 0.00407 D24 -3.13440 0.00005 -0.00008 0.00128 0.00120 -3.13320 D25 3.13924 0.00005 -0.00008 0.00224 0.00216 3.14140 D26 0.00164 0.00008 -0.00012 0.00261 0.00249 0.00413 D27 0.05423 0.00014 0.00036 0.00416 0.00452 0.05875 D28 -3.07463 -0.00007 -0.00013 -0.00396 -0.00408 -3.07871 D29 -3.08189 0.00012 0.00040 0.00285 0.00325 -3.07864 D30 0.07244 -0.00009 -0.00008 -0.00527 -0.00535 0.06708 D31 0.00317 -0.00001 0.00004 -0.00075 -0.00071 0.00246 D32 3.14076 -0.00004 0.00008 -0.00112 -0.00104 3.13972 D33 -3.14022 0.00001 0.00002 -0.00013 -0.00011 -3.14033 D34 -0.00262 -0.00002 0.00006 -0.00050 -0.00044 -0.00306 D35 -0.00958 0.00007 0.00059 0.00751 0.00810 -0.00149 D36 3.13422 0.00003 0.00050 0.00551 0.00601 3.14023 D37 3.13378 0.00005 0.00061 0.00690 0.00751 3.14129 D38 -0.00560 0.00001 0.00052 0.00490 0.00542 -0.00018 D39 0.02417 0.00008 -0.00024 0.00323 0.00299 0.02716 D40 -3.11335 0.00011 -0.00028 0.00360 0.00332 -3.11002 D41 3.14051 0.00006 0.00011 0.00167 0.00178 -3.14089 D42 0.00130 0.00001 0.00002 -0.00048 -0.00046 0.00083 D43 -3.12044 0.00002 0.00005 0.00021 0.00026 -3.12018 D44 0.02388 0.00002 0.00008 0.00045 0.00053 0.02442 D45 -3.14107 0.00002 0.00007 0.00046 0.00052 -3.14055 D46 0.00114 0.00003 0.00012 0.00063 0.00074 0.00189 D47 -0.00193 0.00001 0.00003 0.00024 0.00027 -0.00165 D48 3.14029 0.00002 0.00008 0.00042 0.00050 3.14078 D49 3.14010 -0.00001 -0.00006 -0.00037 -0.00043 3.13967 D50 0.00049 -0.00001 -0.00004 -0.00030 -0.00034 0.00015 D51 0.00139 -0.00001 -0.00002 -0.00011 -0.00014 0.00126 D52 -3.13821 0.00000 0.00000 -0.00005 -0.00004 -3.13826 D53 0.00101 -0.00001 -0.00002 -0.00024 -0.00025 0.00076 D54 -3.14116 0.00000 0.00001 -0.00007 -0.00007 -3.14122 D55 -3.14121 -0.00002 -0.00007 -0.00041 -0.00048 3.14150 D56 -0.00020 -0.00001 -0.00004 -0.00025 -0.00029 -0.00049 D57 -0.00216 0.00004 0.00033 0.00160 0.00193 -0.00023 D58 3.14005 0.00005 0.00038 0.00177 0.00216 -3.14098 D59 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D60 -3.14070 0.00000 0.00001 0.00005 0.00005 -3.14064 D61 3.13965 0.00000 -0.00003 -0.00008 -0.00011 3.13954 D62 -0.00108 0.00000 -0.00002 -0.00002 -0.00004 -0.00112 D63 0.00045 0.00000 -0.00001 0.00010 0.00009 0.00054 D64 3.14110 0.00000 0.00001 0.00006 0.00007 3.14117 D65 -3.14055 -0.00001 -0.00003 -0.00007 -0.00010 -3.14065 D66 0.00010 0.00000 -0.00001 -0.00011 -0.00012 -0.00002 D67 -0.00098 0.00000 0.00002 0.00003 0.00004 -0.00093 D68 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14156 D69 3.13975 0.00000 0.00001 -0.00004 -0.00003 3.13972 D70 -0.00089 0.00000 -0.00001 0.00000 -0.00001 -0.00090 D71 -3.07907 0.00012 0.00034 0.00362 0.00397 -3.07511 D72 0.07580 -0.00010 -0.00016 -0.00484 -0.00501 0.07079 D73 0.56751 0.00001 0.00036 0.00289 0.00325 0.57075 D74 -2.62179 0.00001 0.00035 0.00247 0.00283 -2.61896 D75 3.11074 0.00002 -0.00001 0.00035 0.00034 3.11108 D76 0.01255 0.00000 0.00005 -0.00035 -0.00030 0.01225 D77 0.01819 0.00001 -0.00001 0.00077 0.00076 0.01895 D78 -3.08000 0.00000 0.00005 0.00007 0.00012 -3.07988 D79 -3.11605 -0.00001 0.00001 -0.00046 -0.00045 -3.11650 D80 0.04820 -0.00003 0.00011 -0.00153 -0.00142 0.04678 D81 -0.01933 -0.00001 0.00001 -0.00088 -0.00087 -0.02020 D82 -3.13826 -0.00003 0.00010 -0.00195 -0.00185 -3.14011 D83 -0.00611 0.00000 0.00001 -0.00028 -0.00027 -0.00638 D84 -3.12642 0.00000 0.00002 -0.00024 -0.00021 -3.12663 D85 3.09172 0.00001 -0.00005 0.00041 0.00036 3.09208 D86 -0.02858 0.00001 -0.00004 0.00046 0.00042 -0.02816 D87 0.00844 0.00001 -0.00001 0.00050 0.00049 0.00894 D88 -3.13284 0.00000 0.00001 0.00001 0.00002 -3.13281 D89 3.12788 0.00003 -0.00010 0.00155 0.00145 3.12933 D90 -0.01339 0.00002 -0.00008 0.00105 0.00097 -0.01242 D91 0.00148 -0.00003 0.00014 -0.00328 -0.00315 -0.00167 D92 -3.11775 -0.00005 0.00023 -0.00434 -0.00411 -3.12186 D93 -0.00510 0.00000 -0.00001 -0.00011 -0.00012 -0.00522 D94 -3.13625 0.00001 -0.00002 0.00041 0.00040 -3.13585 D95 3.11511 0.00000 -0.00002 -0.00016 -0.00018 3.11493 D96 -0.01604 0.00001 -0.00003 0.00037 0.00034 -0.01570 D97 0.00388 0.00000 0.00001 0.00000 0.00000 0.00388 D98 3.13509 -0.00001 0.00002 -0.00052 -0.00051 3.13458 D99 -3.13804 0.00001 -0.00001 0.00050 0.00049 -3.13755 D100 -0.00683 0.00000 -0.00001 -0.00001 -0.00002 -0.00685 D101 1.05888 -0.00002 0.00044 0.00424 0.00469 1.06357 D102 3.13763 -0.00002 0.00042 0.00453 0.00496 -3.14060 D103 -1.06724 -0.00001 0.00044 0.00455 0.00499 -1.06225 D104 -1.05170 0.00004 0.00046 0.00474 0.00520 -1.04651 D105 1.02704 0.00004 0.00044 0.00503 0.00546 1.03251 D106 3.10536 0.00005 0.00046 0.00504 0.00550 3.11086 D107 -3.11580 0.00000 0.00046 0.00430 0.00477 -3.11103 D108 -1.03705 0.00000 0.00044 0.00459 0.00503 -1.03202 D109 1.04127 0.00001 0.00046 0.00461 0.00507 1.04633 D110 3.13247 -0.00002 -0.00010 0.00058 0.00049 3.13296 D111 -1.06009 0.00000 -0.00012 0.00106 0.00094 -1.05915 D112 1.04204 -0.00001 -0.00015 0.00068 0.00053 1.04257 D113 -1.01155 -0.00001 -0.00022 0.00135 0.00114 -1.01041 D114 1.07908 0.00001 -0.00025 0.00183 0.00158 1.08067 D115 -3.10197 0.00000 -0.00027 0.00145 0.00118 -3.10079 D116 1.03908 0.00000 -0.00032 0.00194 0.00162 1.04071 D117 3.12971 0.00002 -0.00035 0.00242 0.00207 3.13178 D118 -1.05134 0.00001 -0.00037 0.00204 0.00167 -1.04968 D119 -3.13605 0.00005 -0.00016 0.00230 0.00213 -3.13392 D120 -1.04481 0.00003 -0.00013 0.00173 0.00160 -1.04322 D121 1.05614 0.00003 -0.00012 0.00188 0.00177 1.05791 D122 1.00857 0.00005 -0.00006 0.00165 0.00159 1.01016 D123 3.09981 0.00002 -0.00003 0.00108 0.00105 3.10086 D124 -1.08243 0.00002 -0.00001 0.00124 0.00123 -1.08120 D125 -1.04118 -0.00005 0.00004 0.00024 0.00028 -1.04091 D126 1.05006 -0.00007 0.00007 -0.00033 -0.00026 1.04979 D127 -3.13218 -0.00008 0.00009 -0.00018 -0.00009 -3.13227 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.033983 0.001800 NO RMS Displacement 0.007543 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000269 3.246208 0.050860 2 6 0 -1.188119 2.514945 0.021578 3 6 0 1.183707 2.499968 0.037596 4 6 0 -1.214728 1.110688 -0.014195 5 6 0 1.230807 1.094782 -0.005939 6 6 0 0.006984 0.379123 -0.031011 7 1 0 -2.144468 3.032667 0.029503 8 1 0 2.138315 3.015712 0.059769 9 8 0 0.001480 -0.959901 -0.074770 10 1 0 -0.951800 -1.247399 -0.115562 11 6 0 2.555406 0.474432 -0.020691 12 1 0 3.383646 1.197949 0.003151 13 7 0 2.763802 -0.789653 -0.057845 14 6 0 4.026595 -1.387533 -0.071296 15 6 0 3.953374 -2.803390 -0.142109 16 6 0 5.286974 -0.770183 -0.021488 17 6 0 5.121945 -3.571054 -0.163878 18 6 0 6.447228 -1.537207 -0.042871 19 6 0 6.358985 -2.934715 -0.114563 20 1 0 5.359437 0.312736 0.036070 21 1 0 5.039237 -4.651852 -0.218652 22 1 0 7.418822 -1.053250 -0.003176 23 1 0 7.266821 -3.532046 -0.131119 24 8 0 2.744273 -3.399917 -0.189150 25 1 0 2.096814 -2.656614 -0.161773 26 6 0 -2.503988 0.443943 -0.038325 27 1 0 -3.384688 1.096225 -0.084544 28 7 0 -2.638994 -0.842589 -0.003721 29 6 0 -3.900733 -1.457159 -0.108116 30 6 0 -4.973027 -0.956492 -0.862144 31 6 0 -4.048096 -2.693797 0.560487 32 6 0 -6.175201 -1.654572 -0.934415 33 6 0 -5.255983 -3.390690 0.487175 34 6 0 -6.313128 -2.870075 -0.255382 35 1 0 -4.842977 -0.035470 -1.423809 36 1 0 -6.993098 -1.264020 -1.532406 37 1 0 -5.343016 -4.333626 1.017395 38 1 0 -7.247527 -3.421313 -0.313010 39 6 0 -0.029797 4.785069 0.097910 40 6 0 1.384263 5.395704 0.130642 41 1 0 1.965273 5.132454 -0.760720 42 1 0 1.311160 6.488232 0.164557 43 1 0 1.947480 5.076218 1.015043 44 6 0 -0.758795 5.325737 -1.154751 45 1 0 -0.796248 6.421538 -1.131553 46 1 0 -0.241186 5.022573 -2.071899 47 1 0 -1.789716 4.960856 -1.217010 48 6 0 -0.783083 5.246368 1.367969 49 1 0 -0.820735 6.341450 1.413401 50 1 0 -1.814776 4.878642 1.387133 51 1 0 -0.283163 4.885337 2.273869 52 8 0 -3.036836 -3.214040 1.302171 53 1 0 -2.289752 -2.591029 1.252047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535777 0.0973640 0.0613166 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.6444394215 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1264.18020682 A.U. after 10 cycles Convg = 0.3983D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000159991 RMS 0.000033338 Step number 21 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 5.39D-01 RLast= 3.33D-02 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00189 0.00241 0.00298 0.00381 0.00595 Eigenvalues --- 0.00657 0.01032 0.01353 0.01431 0.01520 Eigenvalues --- 0.01536 0.01574 0.01688 0.01822 0.01939 Eigenvalues --- 0.01979 0.02004 0.02055 0.02085 0.02087 Eigenvalues --- 0.02095 0.02103 0.02115 0.02121 0.02123 Eigenvalues --- 0.02135 0.02144 0.02145 0.02150 0.02151 Eigenvalues --- 0.02155 0.02157 0.02157 0.02159 0.02163 Eigenvalues --- 0.02309 0.02348 0.03022 0.03315 0.03940 Eigenvalues --- 0.04723 0.05001 0.05200 0.05261 0.05333 Eigenvalues --- 0.05424 0.05490 0.05496 0.05570 0.06206 Eigenvalues --- 0.06387 0.08537 0.13496 0.15110 0.15222 Eigenvalues --- 0.15665 0.15727 0.15835 0.15858 0.15951 Eigenvalues --- 0.15983 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16014 Eigenvalues --- 0.16025 0.16062 0.16086 0.16153 0.16296 Eigenvalues --- 0.16630 0.17377 0.19729 0.21657 0.21994 Eigenvalues --- 0.22012 0.22206 0.22432 0.22537 0.23396 Eigenvalues --- 0.23650 0.24193 0.24379 0.24691 0.24758 Eigenvalues --- 0.24954 0.24995 0.25216 0.25427 0.26088 Eigenvalues --- 0.27188 0.27890 0.28278 0.28517 0.28753 Eigenvalues --- 0.30059 0.30911 0.33341 0.33605 0.33844 Eigenvalues --- 0.33978 0.34104 0.34117 0.34132 0.34141 Eigenvalues --- 0.34146 0.34230 0.34278 0.34370 0.34882 Eigenvalues --- 0.35242 0.35246 0.35246 0.35251 0.35279 Eigenvalues --- 0.35286 0.35350 0.35360 0.35551 0.37663 Eigenvalues --- 0.39388 0.40485 0.41235 0.41525 0.41825 Eigenvalues --- 0.42055 0.42237 0.43134 0.45080 0.45227 Eigenvalues --- 0.45428 0.45633 0.45668 0.45753 0.46170 Eigenvalues --- 0.46203 0.46313 0.46627 0.46809 0.47330 Eigenvalues --- 0.51729 0.53948 0.54071 0.55095 0.57615 Eigenvalues --- 0.61712 0.74706 0.764111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.31595. Iteration 1 RMS(Cart)= 0.00269760 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63742 0.00007 0.00006 0.00006 0.00012 2.63753 R2 2.64398 -0.00008 -0.00001 -0.00014 -0.00016 2.64382 R3 2.90994 0.00005 0.00025 -0.00022 0.00003 2.90997 R4 2.65500 -0.00001 -0.00001 -0.00002 -0.00003 2.65497 R5 2.05512 -0.00002 -0.00006 0.00005 0.00000 2.05511 R6 2.65818 0.00003 -0.00003 0.00011 0.00008 2.65826 R7 2.05082 0.00004 0.00002 0.00006 0.00008 2.05090 R8 2.69115 0.00000 -0.00002 0.00006 0.00005 2.69120 R9 2.74324 0.00004 0.00002 0.00002 0.00004 2.74328 R10 2.67951 0.00005 0.00004 0.00001 0.00004 2.67955 R11 2.76418 0.00002 0.00007 -0.00004 0.00003 2.76421 R12 2.53176 -0.00001 0.00005 0.00001 0.00006 2.53183 R13 1.88316 -0.00004 0.00007 -0.00014 -0.00007 1.88308 R14 3.28563 0.00004 -0.00011 0.00060 0.00049 3.28611 R15 2.07872 -0.00001 -0.00002 0.00001 -0.00001 2.07872 R16 2.42204 0.00007 0.00001 0.00004 0.00006 2.42209 R17 2.64041 0.00007 0.00013 -0.00007 0.00006 2.64047 R18 2.68250 0.00005 0.00008 -0.00002 0.00006 2.68256 R19 2.65381 0.00001 -0.00001 0.00004 0.00003 2.65383 R20 2.64247 -0.00002 -0.00005 0.00005 0.00000 2.64247 R21 2.54937 -0.00013 -0.00007 -0.00015 -0.00022 2.54914 R22 2.62867 0.00000 0.00001 -0.00002 0.00000 2.62867 R23 2.05388 -0.00001 -0.00001 -0.00001 -0.00002 2.05386 R24 2.63047 -0.00003 0.00002 -0.00007 -0.00005 2.63042 R25 2.05100 0.00000 0.00000 0.00001 0.00000 2.05100 R26 2.64963 0.00000 -0.00003 0.00003 0.00000 2.64963 R27 2.05258 0.00000 0.00000 -0.00001 -0.00001 2.05258 R28 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R29 1.86352 -0.00004 -0.00002 -0.00002 -0.00004 1.86347 R30 2.07288 -0.00002 -0.00003 0.00000 -0.00003 2.07285 R31 2.44542 0.00006 0.00000 0.00004 0.00004 2.44546 R32 2.65947 0.00010 0.00005 -0.00005 0.00000 2.65947 R33 2.65171 0.00002 0.00006 -0.00005 0.00002 2.65173 R34 2.67115 0.00001 0.00001 0.00004 0.00005 2.67120 R35 2.63057 0.00001 -0.00005 0.00008 0.00003 2.63059 R36 2.05334 -0.00001 -0.00003 0.00002 -0.00002 2.05333 R37 2.63888 0.00001 0.00006 -0.00008 -0.00002 2.63886 R38 2.56571 0.00000 0.00001 -0.00003 -0.00002 2.56569 R39 2.64397 -0.00001 0.00005 -0.00010 -0.00005 2.64392 R40 2.05197 0.00000 0.00000 0.00000 -0.00001 2.05196 R41 2.63207 0.00000 -0.00006 0.00008 0.00002 2.63209 R42 2.05089 0.00000 -0.00001 0.00000 0.00000 2.05088 R43 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R44 2.91135 -0.00006 0.00004 -0.00022 -0.00018 2.91118 R45 2.92323 0.00005 0.00000 0.00014 0.00014 2.92337 R46 2.92345 0.00007 0.00014 -0.00005 0.00010 2.92355 R47 2.07130 0.00002 -0.00003 0.00008 0.00006 2.07135 R48 2.07019 0.00000 0.00006 -0.00007 -0.00001 2.07018 R49 2.07134 -0.00001 -0.00005 0.00003 -0.00002 2.07132 R50 2.07244 0.00002 0.00002 0.00004 0.00005 2.07249 R51 2.07094 -0.00001 0.00000 -0.00002 -0.00002 2.07093 R52 2.06993 0.00000 0.00000 0.00002 0.00001 2.06994 R53 2.07241 0.00001 0.00001 0.00001 0.00002 2.07242 R54 2.07007 -0.00004 -0.00006 -0.00002 -0.00008 2.06999 R55 2.07088 0.00000 0.00000 -0.00001 -0.00001 2.07087 R56 1.84070 0.00001 0.00004 -0.00003 0.00001 1.84071 A1 2.02702 0.00001 -0.00008 0.00012 0.00004 2.02706 A2 2.10322 0.00010 0.00024 -0.00020 0.00004 2.10326 A3 2.15294 -0.00010 -0.00015 0.00008 -0.00007 2.15286 A4 2.14165 0.00001 0.00005 -0.00002 0.00003 2.14168 A5 2.09347 0.00001 0.00005 -0.00005 0.00000 2.09348 A6 2.04806 -0.00002 -0.00010 0.00007 -0.00003 2.04803 A7 2.16690 0.00000 0.00005 -0.00007 -0.00002 2.16688 A8 2.08329 -0.00003 -0.00006 -0.00005 -0.00011 2.08319 A9 2.03299 0.00003 0.00000 0.00012 0.00013 2.03312 A10 2.09151 -0.00003 0.00000 -0.00008 -0.00008 2.09143 A11 2.06725 0.00000 -0.00003 0.00005 0.00002 2.06727 A12 2.12442 0.00002 0.00002 0.00003 0.00005 2.12447 A13 2.06672 -0.00001 0.00001 -0.00003 -0.00002 2.06670 A14 2.04238 -0.00001 -0.00004 0.00001 -0.00003 2.04235 A15 2.17409 0.00002 0.00003 0.00002 0.00004 2.17413 A16 2.07254 0.00002 -0.00003 0.00008 0.00005 2.07259 A17 2.10632 -0.00006 -0.00003 -0.00009 -0.00011 2.10620 A18 2.10432 0.00005 0.00006 0.00000 0.00006 2.10438 A19 1.86880 -0.00010 -0.00013 0.00010 -0.00003 1.86876 A20 1.98522 0.00000 0.00002 -0.00003 -0.00001 1.98521 A21 2.17221 0.00001 -0.00003 0.00007 0.00004 2.17225 A22 2.12575 -0.00001 0.00001 -0.00004 -0.00003 2.12572 A23 2.17639 0.00007 0.00011 0.00012 0.00022 2.17662 A24 1.96131 0.00005 0.00006 0.00001 0.00007 1.96138 A25 2.24296 -0.00001 0.00001 0.00001 0.00001 2.24298 A26 2.07891 -0.00004 -0.00007 -0.00002 -0.00009 2.07882 A27 2.10046 0.00003 0.00006 0.00002 0.00007 2.10053 A28 2.08175 0.00002 0.00009 -0.00007 0.00002 2.08177 A29 2.10098 -0.00005 -0.00014 0.00005 -0.00009 2.10089 A30 2.10093 0.00000 0.00002 0.00000 0.00001 2.10094 A31 2.09407 0.00000 0.00003 -0.00004 -0.00001 2.09407 A32 2.08818 0.00000 -0.00005 0.00004 -0.00001 2.08817 A33 2.08420 -0.00001 -0.00002 -0.00001 -0.00003 2.08418 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1.95418 -0.00001 -0.00013 0.00014 0.00001 1.95419 A72 1.91207 0.00002 0.00014 -0.00013 0.00001 1.91208 A73 1.95329 -0.00002 0.00016 -0.00032 -0.00015 1.95314 A74 1.87556 -0.00002 -0.00008 -0.00012 -0.00020 1.87537 A75 1.88997 0.00001 0.00005 -0.00002 0.00004 1.89000 A76 1.87548 0.00001 -0.00016 0.00047 0.00030 1.87579 A77 1.92645 0.00003 -0.00016 0.00049 0.00033 1.92677 A78 1.93738 0.00000 -0.00002 -0.00006 -0.00008 1.93730 A79 1.95318 -0.00005 0.00030 -0.00077 -0.00047 1.95271 A80 1.88625 -0.00001 -0.00002 0.00001 0.00000 1.88624 A81 1.87749 0.00001 -0.00006 0.00032 0.00026 1.87775 A82 1.88054 0.00001 -0.00005 0.00003 -0.00002 1.88052 A83 1.92675 0.00002 0.00004 -0.00006 -0.00002 1.92673 A84 1.95288 0.00003 -0.00002 0.00032 0.00030 1.95318 A85 1.93723 0.00001 -0.00006 0.00011 0.00005 1.93728 A86 1.87774 -0.00003 0.00012 -0.00041 -0.00029 1.87744 A87 1.88640 -0.00002 -0.00009 0.00003 -0.00006 1.88634 A88 1.88030 -0.00001 0.00000 0.00000 -0.00001 1.88029 A89 1.87347 0.00001 0.00003 0.00002 0.00004 1.87352 D1 0.00407 0.00002 0.00049 0.00083 0.00131 0.00539 D2 -3.14123 0.00003 0.00066 0.00086 0.00152 -3.13971 D3 -3.13528 -0.00003 -0.00024 -0.00180 -0.00203 -3.13731 D4 0.00260 -0.00002 -0.00006 -0.00176 -0.00182 0.00078 D5 0.00295 -0.00002 -0.00055 -0.00074 -0.00129 0.00166 D6 -3.14084 -0.00002 -0.00047 -0.00061 -0.00109 3.14126 D7 -3.14096 0.00003 0.00020 0.00196 0.00216 -3.13880 D8 -0.00156 0.00004 0.00027 0.00209 0.00236 0.00080 D9 3.13749 0.00003 0.00304 -0.00251 0.00053 3.13802 D10 -1.04938 0.00002 0.00273 -0.00277 -0.00005 -1.04943 D11 1.04192 0.00005 0.00308 -0.00256 0.00052 1.04244 D12 -0.00169 -0.00002 0.00227 -0.00533 -0.00307 -0.00476 D13 2.09462 -0.00004 0.00195 -0.00559 -0.00364 2.09098 D14 -2.09726 -0.00001 0.00231 -0.00538 -0.00307 -2.10034 D15 -0.00760 0.00000 -0.00009 -0.00044 -0.00053 -0.00813 D16 3.13812 0.00001 0.00030 -0.00075 -0.00045 3.13767 D17 3.13762 -0.00002 -0.00026 -0.00048 -0.00074 3.13688 D18 0.00015 -0.00001 0.00013 -0.00078 -0.00065 -0.00050 D19 -0.00618 0.00001 0.00020 0.00025 0.00045 -0.00573 D20 3.13651 0.00001 0.00037 0.00011 0.00048 3.13699 D21 3.13754 0.00001 0.00013 0.00013 0.00026 3.13780 D22 -0.00295 0.00001 0.00030 -0.00002 0.00028 -0.00266 D23 0.00407 -0.00001 -0.00028 -0.00009 -0.00036 0.00370 D24 -3.13320 -0.00001 -0.00038 0.00056 0.00018 -3.13302 D25 3.14140 -0.00002 -0.00068 0.00023 -0.00045 3.14095 D26 0.00413 -0.00002 -0.00079 0.00088 0.00009 0.00423 D27 0.05875 -0.00007 -0.00143 -0.00039 -0.00182 0.05693 D28 -3.07871 0.00005 0.00129 0.00028 0.00157 -3.07714 D29 -3.07864 -0.00006 -0.00103 -0.00070 -0.00173 -3.08037 D30 0.06708 0.00006 0.00169 -0.00003 0.00166 0.06875 D31 0.00246 0.00001 0.00022 0.00018 0.00040 0.00286 D32 3.13972 0.00001 0.00033 -0.00047 -0.00014 3.13958 D33 -3.14033 0.00000 0.00004 0.00034 0.00037 -3.13996 D34 -0.00306 0.00000 0.00014 -0.00031 -0.00017 -0.00323 D35 -0.00149 -0.00005 -0.00256 0.00179 -0.00077 -0.00226 D36 3.14023 0.00001 -0.00190 0.00328 0.00138 -3.14157 D37 3.14129 -0.00004 -0.00237 0.00163 -0.00074 3.14054 D38 -0.00018 0.00002 -0.00171 0.00312 0.00141 0.00123 D39 0.02716 -0.00006 -0.00094 -0.00069 -0.00163 0.02553 D40 -3.11002 -0.00005 -0.00105 -0.00003 -0.00108 -3.11110 D41 -3.14089 -0.00007 -0.00056 -0.00112 -0.00168 3.14061 D42 0.00083 -0.00001 0.00015 0.00049 0.00064 0.00147 D43 -3.12018 -0.00001 -0.00008 -0.00005 -0.00013 -3.12032 D44 0.02442 -0.00003 -0.00017 -0.00024 -0.00041 0.02400 D45 -3.14055 -0.00002 -0.00016 -0.00018 -0.00034 -3.14089 D46 0.00189 -0.00003 -0.00024 -0.00027 -0.00051 0.00138 D47 -0.00165 -0.00001 -0.00009 -0.00001 -0.00009 -0.00175 D48 3.14078 -0.00002 -0.00016 -0.00010 -0.00026 3.14053 D49 3.13967 0.00002 0.00014 0.00021 0.00034 3.14001 D50 0.00015 0.00001 0.00011 0.00009 0.00020 0.00035 D51 0.00126 0.00000 0.00004 0.00000 0.00004 0.00130 D52 -3.13826 0.00000 0.00001 -0.00011 -0.00010 -3.13836 D53 0.00076 0.00001 0.00008 0.00001 0.00009 0.00085 D54 -3.14122 0.00000 0.00002 -0.00003 -0.00001 -3.14123 D55 3.14150 0.00002 0.00015 0.00011 0.00026 -3.14143 D56 -0.00049 0.00001 0.00009 0.00007 0.00016 -0.00033 D57 -0.00023 -0.00005 -0.00061 -0.00094 -0.00155 -0.00178 D58 -3.14098 -0.00006 -0.00068 -0.00103 -0.00171 3.14050 D59 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D60 -3.14064 0.00000 -0.00002 -0.00004 -0.00006 -3.14070 D61 3.13954 0.00001 0.00004 0.00011 0.00015 3.13969 D62 -0.00112 0.00000 0.00001 0.00007 0.00009 -0.00103 D63 0.00054 0.00000 -0.00003 -0.00001 -0.00004 0.00050 D64 3.14117 0.00000 -0.00002 0.00000 -0.00003 3.14114 D65 -3.14065 0.00001 0.00003 0.00003 0.00006 -3.14059 D66 -0.00002 0.00000 0.00004 0.00004 0.00007 0.00005 D67 -0.00093 0.00000 -0.00001 0.00000 -0.00001 -0.00094 D68 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D69 3.13972 0.00000 0.00001 0.00004 0.00005 3.13977 D70 -0.00090 0.00000 0.00000 0.00004 0.00004 -0.00086 D71 -3.07511 -0.00007 -0.00125 -0.00065 -0.00191 -3.07701 D72 0.07079 0.00005 0.00158 0.00005 0.00163 0.07242 D73 0.57075 0.00002 -0.00103 0.00123 0.00020 0.57096 D74 -2.61896 0.00001 -0.00089 0.00090 0.00000 -2.61896 D75 3.11108 -0.00001 -0.00011 0.00002 -0.00009 3.11100 D76 0.01225 0.00000 0.00009 -0.00010 -0.00001 0.01225 D77 0.01895 0.00000 -0.00024 0.00036 0.00012 0.01907 D78 -3.07988 0.00001 -0.00004 0.00024 0.00020 -3.07968 D79 -3.11650 0.00000 0.00014 -0.00016 -0.00001 -3.11652 D80 0.04678 0.00003 0.00045 0.00020 0.00065 0.04742 D81 -0.02020 0.00000 0.00028 -0.00047 -0.00020 -0.02040 D82 -3.14011 0.00002 0.00058 -0.00012 0.00046 -3.13965 D83 -0.00638 0.00000 0.00009 -0.00008 0.00000 -0.00638 D84 -3.12663 0.00000 0.00007 -0.00005 0.00002 -3.12661 D85 3.09208 0.00000 -0.00011 0.00004 -0.00008 3.09201 D86 -0.02816 0.00000 -0.00013 0.00007 -0.00006 -0.02822 D87 0.00894 0.00000 -0.00016 0.00031 0.00016 0.00909 D88 -3.13281 0.00001 -0.00001 0.00028 0.00027 -3.13254 D89 3.12933 -0.00002 -0.00046 -0.00004 -0.00049 3.12884 D90 -0.01242 -0.00001 -0.00031 -0.00007 -0.00038 -0.01280 D91 -0.00167 0.00001 0.00099 -0.00061 0.00039 -0.00128 D92 -3.12186 0.00003 0.00130 -0.00026 0.00104 -3.12082 D93 -0.00522 0.00000 0.00004 -0.00009 -0.00005 -0.00527 D94 -3.13585 0.00000 -0.00013 0.00002 -0.00010 -3.13596 D95 3.11493 0.00000 0.00006 -0.00012 -0.00007 3.11487 D96 -0.01570 -0.00001 -0.00011 -0.00001 -0.00012 -0.01582 D97 0.00388 0.00000 0.00000 -0.00003 -0.00003 0.00385 D98 3.13458 0.00000 0.00016 -0.00014 0.00002 3.13460 D99 -3.13755 -0.00001 -0.00016 0.00001 -0.00015 -3.13769 D100 -0.00685 0.00000 0.00001 -0.00010 -0.00009 -0.00694 D101 1.06357 -0.00004 -0.00148 0.00155 0.00007 1.06364 D102 -3.14060 -0.00005 -0.00157 0.00141 -0.00016 -3.14076 D103 -1.06225 -0.00003 -0.00158 0.00170 0.00013 -1.06212 D104 -1.04651 0.00002 -0.00164 0.00267 0.00103 -1.04548 D105 1.03251 0.00000 -0.00173 0.00252 0.00080 1.03330 D106 3.11086 0.00002 -0.00174 0.00282 0.00108 3.11194 D107 -3.11103 0.00002 -0.00151 0.00229 0.00078 -3.11025 D108 -1.03202 0.00001 -0.00159 0.00214 0.00055 -1.03147 D109 1.04633 0.00003 -0.00160 0.00244 0.00084 1.04717 D110 3.13296 0.00006 -0.00015 0.00012 -0.00003 3.13292 D111 -1.05915 0.00006 -0.00030 0.00042 0.00012 -1.05903 D112 1.04257 0.00005 -0.00017 -0.00011 -0.00028 1.04229 D113 -1.01041 -0.00002 -0.00036 -0.00051 -0.00087 -1.01128 D114 1.08067 -0.00002 -0.00050 -0.00021 -0.00071 1.07995 D115 -3.10079 -0.00003 -0.00037 -0.00074 -0.00111 -3.10191 D116 1.04071 -0.00004 -0.00051 -0.00048 -0.00099 1.03972 D117 3.13178 -0.00003 -0.00065 -0.00018 -0.00083 3.13095 D118 -1.04968 -0.00005 -0.00053 -0.00070 -0.00123 -1.05091 D119 -3.13392 -0.00002 -0.00067 -0.00027 -0.00095 -3.13486 D120 -1.04322 -0.00003 -0.00050 -0.00062 -0.00113 -1.04434 D121 1.05791 -0.00002 -0.00056 -0.00034 -0.00090 1.05701 D122 1.01016 0.00002 -0.00050 -0.00032 -0.00082 1.00934 D123 3.10086 0.00001 -0.00033 -0.00067 -0.00100 3.09986 D124 -1.08120 0.00002 -0.00039 -0.00039 -0.00077 -1.08198 D125 -1.04091 -0.00001 -0.00009 -0.00085 -0.00093 -1.04184 D126 1.04979 -0.00001 0.00008 -0.00120 -0.00111 1.04868 D127 -3.13227 0.00000 0.00003 -0.00091 -0.00088 -3.13315 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.010790 0.001800 NO RMS Displacement 0.002698 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000407 3.246058 0.053024 2 6 0 -1.188017 2.514830 0.021469 3 6 0 1.183798 2.499895 0.040118 4 6 0 -1.214672 1.110596 -0.014596 5 6 0 1.230927 1.094675 -0.003684 6 6 0 0.007090 0.379037 -0.029992 7 1 0 -2.144351 3.032602 0.027560 8 1 0 2.138364 3.015774 0.063000 9 8 0 0.001509 -0.960006 -0.074215 10 1 0 -0.951769 -1.247399 -0.114846 11 6 0 2.555565 0.474344 -0.017366 12 1 0 3.383764 1.197899 0.006611 13 7 0 2.764079 -0.789705 -0.056069 14 6 0 4.026821 -1.387747 -0.070453 15 6 0 3.953506 -2.803556 -0.142777 16 6 0 5.287316 -0.770609 -0.020573 17 6 0 5.121980 -3.571323 -0.166055 18 6 0 6.447470 -1.537740 -0.043400 19 6 0 6.359074 -2.935158 -0.116637 20 1 0 5.359939 0.312232 0.038041 21 1 0 5.039139 -4.652056 -0.221961 22 1 0 7.419142 -1.053949 -0.003693 23 1 0 7.266852 -3.532549 -0.134340 24 8 0 2.744472 -3.399970 -0.189591 25 1 0 2.097455 -2.656419 -0.159421 26 6 0 -2.503948 0.443904 -0.040598 27 1 0 -3.384561 1.096327 -0.086103 28 7 0 -2.639338 -0.842574 -0.004719 29 6 0 -3.901171 -1.457022 -0.108720 30 6 0 -4.973223 -0.957127 -0.863621 31 6 0 -4.048833 -2.692968 0.561153 32 6 0 -6.175478 -1.655145 -0.935437 33 6 0 -5.256816 -3.389729 0.488362 34 6 0 -6.313723 -2.869824 -0.255048 35 1 0 -4.842898 -0.036814 -1.426367 36 1 0 -6.993142 -1.265181 -1.534126 37 1 0 -5.344193 -4.331979 1.019742 38 1 0 -7.248183 -3.421012 -0.312193 39 6 0 -0.029585 4.785010 0.097592 40 6 0 1.384642 5.394892 0.132663 41 1 0 1.967583 5.129995 -0.756985 42 1 0 1.312068 6.487511 0.164538 43 1 0 1.945533 5.076292 1.018848 44 6 0 -0.755025 5.322985 -1.158382 45 1 0 -0.792923 6.418852 -1.137866 46 1 0 -0.234690 5.017856 -2.073323 47 1 0 -1.785554 4.957321 -1.222617 48 6 0 -0.785601 5.249772 1.364827 49 1 0 -0.821861 6.344998 1.408065 50 1 0 -1.817908 4.883811 1.382173 51 1 0 -0.288577 4.889852 2.272752 52 8 0 -3.038021 -3.212194 1.304137 53 1 0 -2.291113 -2.588952 1.254172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535817 0.0973466 0.0613134 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.5915308343 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) SCF Done: E(RB+HF-LYP) = -1264.18020816 A.U. after 8 cycles Convg = 0.4515D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000073211 RMS 0.000011107 Step number 22 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 9.14D-01 RLast= 1.10D-02 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00177 0.00241 0.00319 0.00378 0.00592 Eigenvalues --- 0.00666 0.01024 0.01321 0.01471 0.01533 Eigenvalues --- 0.01547 0.01638 0.01730 0.01841 0.01940 Eigenvalues --- 0.01975 0.02032 0.02055 0.02087 0.02089 Eigenvalues --- 0.02096 0.02109 0.02114 0.02122 0.02124 Eigenvalues --- 0.02138 0.02144 0.02145 0.02150 0.02151 Eigenvalues --- 0.02157 0.02157 0.02159 0.02161 0.02184 Eigenvalues --- 0.02326 0.02346 0.03033 0.03328 0.04011 Eigenvalues --- 0.04772 0.05062 0.05202 0.05300 0.05337 Eigenvalues --- 0.05470 0.05495 0.05505 0.05562 0.06240 Eigenvalues --- 0.06473 0.08569 0.14041 0.15105 0.15360 Eigenvalues --- 0.15653 0.15724 0.15847 0.15862 0.15955 Eigenvalues --- 0.15988 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16027 0.16088 0.16097 0.16134 0.16348 Eigenvalues --- 0.16644 0.17416 0.19763 0.21683 0.21992 Eigenvalues --- 0.22014 0.22246 0.22449 0.22539 0.23398 Eigenvalues --- 0.23646 0.24174 0.24385 0.24685 0.24755 Eigenvalues --- 0.24947 0.24997 0.25222 0.25364 0.26173 Eigenvalues --- 0.27194 0.27923 0.28277 0.28553 0.28819 Eigenvalues --- 0.30225 0.31302 0.33384 0.33546 0.33844 Eigenvalues --- 0.33987 0.34100 0.34130 0.34132 0.34143 Eigenvalues --- 0.34158 0.34214 0.34325 0.34363 0.34883 Eigenvalues --- 0.35242 0.35246 0.35246 0.35251 0.35279 Eigenvalues --- 0.35285 0.35358 0.35371 0.35623 0.37689 Eigenvalues --- 0.39289 0.40405 0.41249 0.41433 0.41832 Eigenvalues --- 0.42059 0.42197 0.43147 0.45087 0.45223 Eigenvalues --- 0.45417 0.45547 0.45646 0.45784 0.46003 Eigenvalues --- 0.46197 0.46308 0.46630 0.46736 0.47317 Eigenvalues --- 0.51753 0.53906 0.54145 0.55066 0.57652 Eigenvalues --- 0.61222 0.74655 0.762511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.07966. Iteration 1 RMS(Cart)= 0.00245267 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63753 0.00003 -0.00001 0.00007 0.00006 2.63759 R2 2.64382 -0.00001 0.00001 -0.00005 -0.00004 2.64379 R3 2.90997 0.00005 0.00000 0.00015 0.00015 2.91011 R4 2.65497 -0.00001 0.00000 -0.00003 -0.00003 2.65494 R5 2.05511 -0.00002 0.00000 -0.00003 -0.00003 2.05508 R6 2.65826 0.00000 -0.00001 0.00002 0.00001 2.65827 R7 2.05090 0.00001 -0.00001 0.00002 0.00002 2.05091 R8 2.69120 -0.00001 0.00000 0.00000 0.00000 2.69119 R9 2.74328 0.00001 0.00000 0.00000 -0.00001 2.74328 R10 2.67955 0.00001 0.00000 0.00002 0.00002 2.67957 R11 2.76421 0.00000 0.00000 -0.00001 -0.00001 2.76420 R12 2.53183 -0.00001 -0.00001 0.00001 0.00001 2.53183 R13 1.88308 -0.00003 0.00001 -0.00006 -0.00006 1.88303 R14 3.28611 0.00002 -0.00004 0.00034 0.00030 3.28641 R15 2.07872 0.00000 0.00000 -0.00001 -0.00001 2.07871 R16 2.42209 0.00002 0.00000 0.00003 0.00003 2.42212 R17 2.64047 0.00000 0.00000 0.00001 0.00001 2.64048 R18 2.68256 0.00002 -0.00001 0.00004 0.00004 2.68260 R19 2.65383 0.00001 0.00000 0.00003 0.00003 2.65386 R20 2.64247 -0.00001 0.00000 -0.00001 -0.00001 2.64246 R21 2.54914 0.00001 0.00002 -0.00004 -0.00002 2.54912 R22 2.62867 -0.00001 0.00000 -0.00002 -0.00002 2.62865 R23 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 R24 2.63042 0.00000 0.00000 -0.00002 -0.00002 2.63040 R25 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R26 2.64963 0.00001 0.00000 0.00001 0.00001 2.64965 R27 2.05258 0.00000 0.00000 0.00000 0.00000 2.05257 R28 2.05385 0.00000 0.00000 0.00000 0.00000 2.05386 R29 1.86347 0.00001 0.00000 0.00001 0.00001 1.86348 R30 2.07285 0.00000 0.00000 -0.00002 -0.00002 2.07284 R31 2.44546 0.00001 0.00000 0.00001 0.00001 2.44547 R32 2.65947 0.00007 0.00000 0.00013 0.00012 2.65960 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.67120 -0.00001 0.00000 -0.00001 -0.00001 2.67119 R35 2.63059 0.00000 0.00000 0.00001 0.00001 2.63060 R36 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 R37 2.63886 0.00001 0.00000 0.00000 0.00000 2.63885 R38 2.56569 0.00001 0.00000 0.00001 0.00001 2.56570 R39 2.64392 0.00000 0.00000 -0.00001 -0.00001 2.64391 R40 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R41 2.63209 -0.00001 0.00000 0.00000 0.00000 2.63209 R42 2.05088 0.00000 0.00000 0.00000 0.00000 2.05089 R43 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R44 2.91118 0.00001 0.00001 0.00005 0.00006 2.91124 R45 2.92337 0.00003 -0.00001 0.00012 0.00011 2.92348 R46 2.92355 0.00000 -0.00001 0.00003 0.00002 2.92357 R47 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R48 2.07018 0.00001 0.00000 0.00001 0.00001 2.07019 R49 2.07132 -0.00001 0.00000 -0.00003 -0.00003 2.07129 R50 2.07249 0.00000 0.00000 0.00002 0.00001 2.07250 R51 2.07093 0.00000 0.00000 -0.00002 -0.00001 2.07091 R52 2.06994 -0.00001 0.00000 -0.00001 -0.00001 2.06993 R53 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R54 2.06999 0.00000 0.00001 -0.00001 0.00000 2.06999 R55 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R56 1.84071 0.00000 0.00000 0.00000 0.00000 1.84071 A1 2.02706 -0.00001 0.00000 -0.00003 -0.00003 2.02703 A2 2.10326 0.00004 0.00000 0.00009 0.00008 2.10334 A3 2.15286 -0.00003 0.00001 -0.00006 -0.00005 2.15281 A4 2.14168 0.00001 0.00000 0.00003 0.00003 2.14171 A5 2.09348 0.00000 0.00000 0.00001 0.00001 2.09348 A6 2.04803 -0.00001 0.00000 -0.00004 -0.00004 2.04799 A7 2.16688 0.00001 0.00000 0.00001 0.00001 2.16689 A8 2.08319 0.00000 0.00001 -0.00002 -0.00001 2.08317 A9 2.03312 0.00000 -0.00001 0.00001 0.00000 2.03312 A10 2.09143 0.00000 0.00001 -0.00002 -0.00002 2.09141 A11 2.06727 0.00000 0.00000 -0.00003 -0.00003 2.06724 A12 2.12447 0.00001 0.00000 0.00005 0.00005 2.12452 A13 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A14 2.04235 0.00000 0.00000 -0.00001 -0.00001 2.04234 A15 2.17413 0.00000 0.00000 0.00002 0.00001 2.17415 A16 2.07259 0.00001 0.00000 0.00001 0.00000 2.07259 A17 2.10620 -0.00001 0.00001 -0.00001 0.00000 2.10621 A18 2.10438 0.00000 -0.00001 0.00000 0.00000 2.10438 A19 1.86876 -0.00005 0.00000 -0.00008 -0.00008 1.86869 A20 1.98521 0.00001 0.00000 0.00003 0.00003 1.98524 A21 2.17225 0.00000 0.00000 -0.00001 -0.00001 2.17224 A22 2.12572 0.00000 0.00000 -0.00002 -0.00002 2.12570 A23 2.17662 0.00001 -0.00002 0.00012 0.00010 2.17672 A24 1.96138 0.00000 -0.00001 0.00001 0.00001 1.96139 A25 2.24298 0.00000 0.00000 0.00002 0.00002 2.24299 A26 2.07882 0.00000 0.00001 -0.00003 -0.00002 2.07880 A27 2.10053 0.00000 -0.00001 0.00002 0.00001 2.10054 A28 2.08177 0.00001 0.00000 0.00003 0.00003 2.08180 A29 2.10089 -0.00001 0.00001 -0.00005 -0.00004 2.10084 A30 2.10094 0.00000 0.00000 0.00000 0.00000 2.10095 A31 2.09407 0.00000 0.00000 -0.00001 -0.00001 2.09406 A32 2.08817 0.00000 0.00000 0.00000 0.00001 2.08818 A33 2.08418 0.00000 0.00000 -0.00001 -0.00001 2.08417 A34 2.07579 0.00000 0.00000 0.00002 0.00001 2.07580 A35 2.12322 0.00000 0.00000 -0.00001 -0.00001 2.12321 A36 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A37 2.09424 0.00001 0.00000 0.00003 0.00003 2.09427 A38 2.09696 -0.00001 0.00000 -0.00004 -0.00003 2.09693 A39 2.10991 0.00001 0.00000 0.00001 0.00001 2.10993 A40 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A41 2.08978 0.00000 0.00000 -0.00001 -0.00001 2.08977 A42 1.82723 0.00000 0.00005 -0.00014 -0.00009 1.82714 A43 2.02705 -0.00001 0.00001 -0.00004 -0.00004 2.02701 A44 2.15194 0.00002 -0.00001 0.00008 0.00006 2.15200 A45 2.10418 -0.00001 0.00001 -0.00003 -0.00002 2.10415 A46 2.12445 -0.00004 -0.00001 -0.00010 -0.00011 2.12434 A47 2.17635 -0.00001 -0.00001 -0.00004 -0.00004 2.17631 A48 2.02683 0.00001 0.00000 0.00004 0.00004 2.02687 A49 2.07902 0.00000 0.00000 0.00000 0.00001 2.07902 A50 2.10475 0.00000 0.00000 0.00001 0.00000 2.10476 A51 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09621 A53 2.09663 0.00000 0.00000 -0.00001 -0.00001 2.09662 A54 2.11290 0.00001 0.00000 0.00003 0.00003 2.11293 A55 2.07344 -0.00001 0.00000 -0.00002 -0.00002 2.07342 A56 2.08930 0.00000 0.00000 -0.00001 -0.00001 2.08929 A57 2.09291 0.00000 0.00000 -0.00001 -0.00001 2.09290 A58 2.10077 0.00000 0.00000 0.00002 0.00002 2.10079 A59 2.09208 0.00000 0.00000 0.00001 0.00001 2.09209 A60 2.06841 0.00000 0.00000 0.00001 0.00000 2.06841 A61 2.12270 0.00000 0.00000 -0.00002 -0.00001 2.12269 A62 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A63 2.09426 0.00000 0.00000 0.00003 0.00002 2.09428 A64 2.08447 0.00000 0.00000 -0.00003 -0.00003 2.08444 A65 1.95890 -0.00002 0.00003 -0.00016 -0.00013 1.95877 A66 1.91047 0.00003 0.00005 -0.00001 0.00003 1.91051 A67 1.91076 0.00000 -0.00007 0.00019 0.00012 1.91088 A68 1.88736 -0.00001 -0.00001 -0.00003 -0.00004 1.88732 A69 1.88707 0.00002 0.00002 0.00003 0.00005 1.88713 A70 1.90858 -0.00002 -0.00002 -0.00002 -0.00004 1.90854 A71 1.95419 -0.00001 0.00000 -0.00005 -0.00005 1.95414 A72 1.91208 0.00003 0.00000 0.00017 0.00017 1.91225 A73 1.95314 0.00001 0.00001 0.00002 0.00003 1.95317 A74 1.87537 -0.00001 0.00002 -0.00015 -0.00014 1.87523 A75 1.89000 0.00000 0.00000 -0.00001 -0.00001 1.88999 A76 1.87579 -0.00001 -0.00002 0.00002 0.00000 1.87578 A77 1.92677 0.00000 -0.00003 0.00006 0.00004 1.92681 A78 1.93730 -0.00001 0.00001 -0.00005 -0.00004 1.93725 A79 1.95271 0.00002 0.00004 -0.00002 0.00002 1.95273 A80 1.88624 0.00000 0.00000 -0.00003 -0.00003 1.88621 A81 1.87775 -0.00001 -0.00002 0.00001 -0.00001 1.87774 A82 1.88052 0.00000 0.00000 0.00004 0.00004 1.88056 A83 1.92673 0.00000 0.00000 0.00001 0.00001 1.92674 A84 1.95318 -0.00001 -0.00002 0.00001 -0.00002 1.95317 A85 1.93728 0.00001 0.00000 0.00005 0.00004 1.93733 A86 1.87744 0.00001 0.00002 -0.00004 -0.00002 1.87742 A87 1.88634 0.00000 0.00000 -0.00003 -0.00003 1.88631 A88 1.88029 0.00000 0.00000 0.00001 0.00001 1.88030 A89 1.87352 0.00000 0.00000 -0.00001 -0.00002 1.87350 D1 0.00539 -0.00001 -0.00010 0.00000 -0.00011 0.00528 D2 -3.13971 -0.00001 -0.00012 -0.00010 -0.00022 -3.13993 D3 -3.13731 0.00000 0.00016 -0.00021 -0.00005 -3.13736 D4 0.00078 0.00000 0.00015 -0.00031 -0.00017 0.00062 D5 0.00166 0.00001 0.00010 0.00017 0.00027 0.00193 D6 3.14126 0.00001 0.00009 0.00023 0.00032 3.14158 D7 -3.13880 0.00000 -0.00017 0.00039 0.00021 -3.13859 D8 0.00080 0.00000 -0.00019 0.00045 0.00026 0.00106 D9 3.13802 0.00000 -0.00004 -0.00037 -0.00041 3.13761 D10 -1.04943 -0.00001 0.00000 -0.00052 -0.00051 -1.04994 D11 1.04244 -0.00001 -0.00004 -0.00043 -0.00047 1.04196 D12 -0.00476 0.00001 0.00024 -0.00059 -0.00035 -0.00511 D13 2.09098 0.00000 0.00029 -0.00074 -0.00045 2.09053 D14 -2.10034 0.00000 0.00024 -0.00066 -0.00041 -2.10075 D15 -0.00813 0.00000 0.00004 -0.00017 -0.00013 -0.00826 D16 3.13767 0.00000 0.00004 -0.00022 -0.00019 3.13748 D17 3.13688 0.00000 0.00006 -0.00007 -0.00002 3.13686 D18 -0.00050 0.00000 0.00005 -0.00013 -0.00008 -0.00058 D19 -0.00573 -0.00001 -0.00004 -0.00016 -0.00019 -0.00592 D20 3.13699 0.00000 -0.00004 0.00013 0.00010 3.13709 D21 3.13780 -0.00001 -0.00002 -0.00022 -0.00024 3.13756 D22 -0.00266 0.00000 -0.00002 0.00007 0.00005 -0.00261 D23 0.00370 0.00000 0.00003 0.00018 0.00021 0.00391 D24 -3.13302 -0.00001 -0.00001 -0.00031 -0.00032 -3.13334 D25 3.14095 0.00000 0.00004 0.00024 0.00027 3.14122 D26 0.00423 -0.00002 -0.00001 -0.00025 -0.00026 0.00397 D27 0.05693 0.00000 0.00014 0.00047 0.00061 0.05754 D28 -3.07714 -0.00001 -0.00013 0.00038 0.00026 -3.07688 D29 -3.08037 0.00001 0.00014 0.00041 0.00055 -3.07982 D30 0.06875 -0.00001 -0.00013 0.00033 0.00020 0.06894 D31 0.00286 0.00000 -0.00003 -0.00003 -0.00006 0.00280 D32 3.13958 0.00002 0.00001 0.00046 0.00047 3.14005 D33 -3.13996 -0.00001 -0.00003 -0.00034 -0.00037 -3.14033 D34 -0.00323 0.00001 0.00001 0.00015 0.00016 -0.00307 D35 -0.00226 0.00000 0.00006 -0.00276 -0.00270 -0.00495 D36 -3.14157 -0.00003 -0.00011 -0.00410 -0.00421 3.13741 D37 3.14054 0.00001 0.00006 -0.00245 -0.00239 3.13815 D38 0.00123 -0.00002 -0.00011 -0.00379 -0.00390 -0.00267 D39 0.02553 -0.00001 0.00013 -0.00023 -0.00010 0.02543 D40 -3.11110 -0.00003 0.00009 -0.00073 -0.00064 -3.11175 D41 3.14061 0.00002 0.00013 0.00069 0.00083 3.14143 D42 0.00147 -0.00002 -0.00005 -0.00075 -0.00080 0.00067 D43 -3.12032 -0.00001 0.00001 -0.00028 -0.00027 -3.12059 D44 0.02400 -0.00001 0.00003 -0.00026 -0.00022 0.02378 D45 -3.14089 0.00000 0.00003 0.00000 0.00003 -3.14087 D46 0.00138 0.00000 0.00004 0.00001 0.00005 0.00143 D47 -0.00175 0.00000 0.00001 -0.00002 -0.00002 -0.00176 D48 3.14053 0.00000 0.00002 -0.00002 0.00000 3.14053 D49 3.14001 0.00000 -0.00003 0.00000 -0.00003 3.13998 D50 0.00035 0.00000 -0.00002 0.00000 -0.00001 0.00034 D51 0.00130 0.00000 0.00000 0.00003 0.00003 0.00133 D52 -3.13836 0.00000 0.00001 0.00003 0.00004 -3.13832 D53 0.00085 0.00000 -0.00001 0.00000 0.00000 0.00085 D54 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D55 -3.14143 0.00000 -0.00002 0.00000 -0.00003 -3.14146 D56 -0.00033 0.00000 -0.00001 -0.00001 -0.00002 -0.00035 D57 -0.00178 0.00001 0.00012 0.00046 0.00058 -0.00120 D58 3.14050 0.00001 0.00014 0.00047 0.00060 3.14110 D59 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 D60 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D61 3.13969 0.00000 -0.00001 -0.00002 -0.00003 3.13966 D62 -0.00103 0.00000 -0.00001 0.00000 -0.00001 -0.00105 D63 0.00050 0.00000 0.00000 0.00001 0.00002 0.00052 D64 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14114 D65 -3.14059 0.00000 0.00000 0.00002 0.00001 -3.14057 D66 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00005 D67 -0.00094 0.00000 0.00000 -0.00001 -0.00001 -0.00095 D68 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D69 3.13977 0.00000 0.00000 -0.00002 -0.00002 3.13975 D70 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D71 -3.07701 0.00001 0.00015 -0.00006 0.00009 -3.07692 D72 0.07242 -0.00001 -0.00013 -0.00014 -0.00027 0.07215 D73 0.57096 0.00000 -0.00002 -0.00008 -0.00010 0.57086 D74 -2.61896 0.00000 0.00000 -0.00002 -0.00002 -2.61898 D75 3.11100 0.00000 0.00001 0.00004 0.00004 3.11104 D76 0.01225 0.00000 0.00000 0.00006 0.00006 0.01231 D77 0.01907 0.00000 -0.00001 -0.00002 -0.00003 0.01904 D78 -3.07968 0.00000 -0.00002 0.00000 -0.00001 -3.07970 D79 -3.11652 0.00000 0.00000 -0.00004 -0.00004 -3.11656 D80 0.04742 0.00000 -0.00005 0.00001 -0.00005 0.04738 D81 -0.02040 0.00000 0.00002 0.00001 0.00002 -0.02038 D82 -3.13965 0.00000 -0.00004 0.00006 0.00002 -3.13963 D83 -0.00638 0.00000 0.00000 0.00001 0.00001 -0.00638 D84 -3.12661 0.00000 0.00000 0.00001 0.00000 -3.12661 D85 3.09201 0.00000 0.00001 -0.00002 -0.00001 3.09199 D86 -0.02822 0.00000 0.00000 -0.00002 -0.00001 -0.02824 D87 0.00909 0.00000 -0.00001 0.00002 0.00001 0.00910 D88 -3.13254 0.00000 -0.00002 0.00005 0.00003 -3.13251 D89 3.12884 0.00000 0.00004 -0.00002 0.00001 3.12885 D90 -0.01280 0.00000 0.00003 0.00000 0.00004 -0.01276 D91 -0.00128 0.00000 -0.00003 -0.00007 -0.00010 -0.00138 D92 -3.12082 0.00000 -0.00008 -0.00002 -0.00011 -3.12092 D93 -0.00527 0.00000 0.00000 0.00002 0.00003 -0.00524 D94 -3.13596 0.00000 0.00001 -0.00009 -0.00008 -3.13604 D95 3.11487 0.00000 0.00001 0.00002 0.00003 3.11489 D96 -0.01582 0.00000 0.00001 -0.00009 -0.00008 -0.01591 D97 0.00385 0.00000 0.00000 -0.00004 -0.00004 0.00382 D98 3.13460 0.00000 0.00000 0.00008 0.00007 3.13468 D99 -3.13769 0.00000 0.00001 -0.00007 -0.00006 -3.13775 D100 -0.00694 0.00000 0.00001 0.00005 0.00005 -0.00689 D101 1.06364 0.00001 -0.00001 -0.00020 -0.00020 1.06344 D102 -3.14076 0.00000 0.00001 -0.00031 -0.00030 -3.14106 D103 -1.06212 0.00001 -0.00001 -0.00016 -0.00017 -1.06230 D104 -1.04548 -0.00001 -0.00008 -0.00006 -0.00014 -1.04562 D105 1.03330 -0.00001 -0.00006 -0.00017 -0.00024 1.03307 D106 3.11194 -0.00001 -0.00009 -0.00003 -0.00011 3.11183 D107 -3.11025 0.00000 -0.00006 -0.00004 -0.00010 -3.11035 D108 -1.03147 0.00000 -0.00004 -0.00015 -0.00020 -1.03167 D109 1.04717 0.00000 -0.00007 -0.00001 -0.00007 1.04710 D110 3.13292 0.00001 0.00000 0.00032 0.00032 3.13324 D111 -1.05903 0.00000 -0.00001 0.00028 0.00028 -1.05876 D112 1.04229 0.00001 0.00002 0.00028 0.00030 1.04260 D113 -1.01128 0.00000 0.00007 0.00010 0.00016 -1.01112 D114 1.07995 -0.00001 0.00006 0.00006 0.00012 1.08007 D115 -3.10191 0.00000 0.00009 0.00006 0.00015 -3.10176 D116 1.03972 0.00001 0.00008 0.00011 0.00018 1.03990 D117 3.13095 0.00000 0.00007 0.00007 0.00014 3.13109 D118 -1.05091 0.00001 0.00010 0.00007 0.00017 -1.05074 D119 -3.13486 -0.00001 0.00008 -0.00035 -0.00027 -3.13514 D120 -1.04434 -0.00001 0.00009 -0.00039 -0.00030 -1.04464 D121 1.05701 -0.00001 0.00007 -0.00035 -0.00027 1.05673 D122 1.00934 0.00000 0.00007 -0.00029 -0.00022 1.00912 D123 3.09986 0.00000 0.00008 -0.00033 -0.00025 3.09961 D124 -1.08198 0.00000 0.00006 -0.00029 -0.00022 -1.08220 D125 -1.04184 0.00001 0.00007 -0.00026 -0.00019 -1.04203 D126 1.04868 0.00001 0.00009 -0.00030 -0.00021 1.04847 D127 -3.13315 0.00001 0.00007 -0.00026 -0.00019 -3.13334 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.015522 0.001800 NO RMS Displacement 0.002453 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000177 3.246001 0.053294 2 6 0 -1.188181 2.514601 0.021944 3 6 0 1.183634 2.500002 0.039063 4 6 0 -1.214689 1.110410 -0.015298 5 6 0 1.230927 1.094826 -0.006154 6 6 0 0.007164 0.379042 -0.032326 7 1 0 -2.144580 3.032200 0.029250 8 1 0 2.138151 3.015986 0.062028 9 8 0 0.001740 -0.959979 -0.077318 10 1 0 -0.951530 -1.247416 -0.117074 11 6 0 2.555641 0.474701 -0.020981 12 1 0 3.383768 1.198403 0.000671 13 7 0 2.764296 -0.789430 -0.056580 14 6 0 4.027054 -1.387446 -0.071091 15 6 0 3.953720 -2.803484 -0.139163 16 6 0 5.287610 -0.770116 -0.024839 17 6 0 5.122192 -3.571264 -0.161901 18 6 0 6.447754 -1.537263 -0.047127 19 6 0 6.359312 -2.934899 -0.116158 20 1 0 5.360267 0.312888 0.030534 21 1 0 5.039334 -4.652161 -0.214519 22 1 0 7.419478 -1.053353 -0.010240 23 1 0 7.267098 -3.532293 -0.133433 24 8 0 2.744684 -3.400132 -0.182491 25 1 0 2.097715 -2.656461 -0.154120 26 6 0 -2.503920 0.443614 -0.040727 27 1 0 -3.384585 1.096002 -0.085495 28 7 0 -2.639244 -0.842895 -0.005551 29 6 0 -3.901251 -1.457212 -0.109100 30 6 0 -4.973771 -0.956657 -0.862900 31 6 0 -4.048603 -2.693580 0.560048 32 6 0 -6.176171 -1.654473 -0.934360 33 6 0 -5.256729 -3.390128 0.487625 34 6 0 -6.314082 -2.869600 -0.254711 35 1 0 -4.843718 -0.035984 -1.425108 36 1 0 -6.994197 -1.263985 -1.532207 37 1 0 -5.343880 -4.332710 1.018455 38 1 0 -7.248665 -3.420619 -0.311499 39 6 0 -0.029893 4.784992 0.099130 40 6 0 1.384416 5.394761 0.134321 41 1 0 1.967127 5.130353 -0.755622 42 1 0 1.312110 6.487385 0.166805 43 1 0 1.945481 5.075559 1.020161 44 6 0 -0.755584 5.324025 -1.156317 45 1 0 -0.793252 6.419892 -1.135061 46 1 0 -0.235512 5.019437 -2.071579 47 1 0 -1.786202 4.958633 -1.220548 48 6 0 -0.785658 5.248850 1.366859 49 1 0 -0.821671 6.344047 1.411046 50 1 0 -1.818052 4.883125 1.383987 51 1 0 -0.288641 4.888064 2.274442 52 8 0 -3.037356 -3.213464 1.301988 53 1 0 -2.290367 -2.590338 1.251847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535866 0.0973431 0.0613097 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.5662183521 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) SCF Done: E(RB+HF-LYP) = -1264.18020826 A.U. after 8 cycles Convg = 0.5480D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000036750 RMS 0.000005559 Step number 23 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 4.68D-01 RLast= 7.30D-03 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00174 0.00241 0.00372 0.00401 0.00591 Eigenvalues --- 0.00694 0.01010 0.01448 0.01488 0.01543 Eigenvalues --- 0.01609 0.01637 0.01775 0.01843 0.01940 Eigenvalues --- 0.01974 0.02054 0.02073 0.02085 0.02087 Eigenvalues --- 0.02105 0.02111 0.02120 0.02124 0.02133 Eigenvalues --- 0.02142 0.02144 0.02150 0.02151 0.02152 Eigenvalues --- 0.02157 0.02157 0.02159 0.02162 0.02283 Eigenvalues --- 0.02319 0.02453 0.03036 0.03296 0.03987 Eigenvalues --- 0.04659 0.05064 0.05204 0.05312 0.05339 Eigenvalues --- 0.05473 0.05494 0.05509 0.05558 0.06251 Eigenvalues --- 0.06501 0.08232 0.14240 0.15107 0.15245 Eigenvalues --- 0.15608 0.15714 0.15825 0.15851 0.15894 Eigenvalues --- 0.15970 0.15994 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16035 0.16086 0.16121 0.16132 0.16344 Eigenvalues --- 0.16616 0.17592 0.19754 0.21719 0.21985 Eigenvalues --- 0.22014 0.22226 0.22462 0.22543 0.23397 Eigenvalues --- 0.23662 0.24219 0.24375 0.24717 0.24789 Eigenvalues --- 0.24972 0.25004 0.25220 0.25352 0.26110 Eigenvalues --- 0.27176 0.27919 0.28241 0.28410 0.28597 Eigenvalues --- 0.30164 0.31240 0.33254 0.33393 0.33844 Eigenvalues --- 0.33971 0.34087 0.34131 0.34132 0.34137 Eigenvalues --- 0.34151 0.34224 0.34323 0.34358 0.34881 Eigenvalues --- 0.35242 0.35245 0.35246 0.35250 0.35279 Eigenvalues --- 0.35281 0.35358 0.35373 0.35623 0.37548 Eigenvalues --- 0.39072 0.40495 0.41246 0.41319 0.41894 Eigenvalues --- 0.42058 0.42113 0.43146 0.45031 0.45144 Eigenvalues --- 0.45313 0.45437 0.45656 0.45813 0.45842 Eigenvalues --- 0.46219 0.46303 0.46630 0.46678 0.47284 Eigenvalues --- 0.51654 0.53346 0.54085 0.54861 0.57306 Eigenvalues --- 0.60897 0.74637 0.761081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.34822. Iteration 1 RMS(Cart)= 0.00113467 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63759 0.00000 -0.00002 0.00002 0.00000 2.63759 R2 2.64379 0.00000 0.00001 -0.00001 0.00000 2.64379 R3 2.91011 0.00001 -0.00005 0.00010 0.00004 2.91016 R4 2.65494 0.00000 0.00001 -0.00001 0.00000 2.65494 R5 2.05508 0.00000 0.00001 -0.00002 -0.00001 2.05507 R6 2.65827 0.00000 0.00000 0.00000 0.00000 2.65827 R7 2.05091 0.00000 -0.00001 0.00000 -0.00001 2.05091 R8 2.69119 -0.00001 0.00000 0.00000 0.00000 2.69119 R9 2.74328 0.00001 0.00000 0.00002 0.00002 2.74330 R10 2.67957 0.00000 -0.00001 0.00001 0.00000 2.67957 R11 2.76420 0.00000 0.00001 -0.00001 0.00000 2.76420 R12 2.53183 0.00000 0.00000 0.00001 0.00001 2.53184 R13 1.88303 -0.00001 0.00002 -0.00004 -0.00002 1.88301 R14 3.28641 0.00002 -0.00010 0.00025 0.00015 3.28656 R15 2.07871 0.00000 0.00000 0.00000 0.00000 2.07870 R16 2.42212 0.00000 -0.00001 0.00001 0.00000 2.42212 R17 2.64048 -0.00002 0.00000 -0.00002 -0.00002 2.64046 R18 2.68260 0.00000 -0.00001 0.00003 0.00001 2.68261 R19 2.65386 0.00000 -0.00001 0.00000 -0.00001 2.65386 R20 2.64246 0.00000 0.00000 0.00000 0.00000 2.64247 R21 2.54912 0.00002 0.00001 0.00003 0.00004 2.54916 R22 2.62865 0.00000 0.00001 -0.00001 -0.00001 2.62865 R23 2.05385 0.00000 0.00000 0.00000 0.00000 2.05386 R24 2.63040 0.00000 0.00001 0.00000 0.00000 2.63040 R25 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R26 2.64965 0.00000 0.00000 0.00001 0.00000 2.64965 R27 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R28 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R29 1.86348 0.00001 0.00000 0.00003 0.00002 1.86351 R30 2.07284 0.00000 0.00001 -0.00001 0.00000 2.07284 R31 2.44547 0.00000 0.00000 0.00000 0.00000 2.44547 R32 2.65960 0.00004 -0.00004 0.00011 0.00007 2.65966 R33 2.65173 0.00000 0.00000 -0.00001 -0.00001 2.65172 R34 2.67119 -0.00001 0.00000 -0.00002 -0.00002 2.67117 R35 2.63060 0.00000 0.00000 0.00000 0.00000 2.63061 R36 2.05332 0.00000 0.00000 -0.00001 0.00000 2.05331 R37 2.63885 0.00001 0.00000 0.00001 0.00001 2.63887 R38 2.56570 0.00000 0.00000 0.00002 0.00002 2.56572 R39 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R40 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R41 2.63209 -0.00001 0.00000 -0.00001 -0.00001 2.63208 R42 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R43 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R44 2.91124 -0.00001 -0.00002 0.00001 -0.00001 2.91123 R45 2.92348 0.00000 -0.00004 0.00003 -0.00001 2.92347 R46 2.92357 -0.00002 -0.00001 -0.00004 -0.00004 2.92353 R47 2.07135 0.00000 0.00000 -0.00001 0.00000 2.07135 R48 2.07019 0.00001 0.00000 0.00002 0.00002 2.07020 R49 2.07129 0.00000 0.00001 -0.00001 0.00000 2.07129 R50 2.07250 0.00000 0.00000 0.00001 0.00000 2.07250 R51 2.07091 0.00000 0.00000 -0.00001 0.00000 2.07091 R52 2.06993 0.00000 0.00000 -0.00001 0.00000 2.06992 R53 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R54 2.06999 0.00000 0.00000 0.00001 0.00001 2.07000 R55 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R56 1.84071 0.00000 0.00000 0.00000 0.00001 1.84071 A1 2.02703 0.00000 0.00001 -0.00003 -0.00002 2.02701 A2 2.10334 0.00001 -0.00003 0.00005 0.00002 2.10337 A3 2.15281 0.00000 0.00002 -0.00003 -0.00001 2.15280 A4 2.14171 0.00000 -0.00001 0.00002 0.00001 2.14172 A5 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A6 2.04799 0.00000 0.00001 -0.00003 -0.00001 2.04797 A7 2.16689 0.00000 0.00000 0.00001 0.00001 2.16690 A8 2.08317 0.00000 0.00000 0.00001 0.00002 2.08319 A9 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03310 A10 2.09141 0.00000 0.00001 -0.00001 0.00000 2.09141 A11 2.06724 0.00000 0.00001 -0.00002 -0.00001 2.06723 A12 2.12452 0.00000 -0.00002 0.00003 0.00002 2.12454 A13 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A14 2.04234 0.00000 0.00000 0.00001 0.00001 2.04235 A15 2.17415 0.00000 0.00000 -0.00001 -0.00001 2.17414 A16 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 A17 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A18 2.10438 0.00000 0.00000 -0.00002 -0.00002 2.10436 A19 1.86869 -0.00001 0.00003 -0.00004 -0.00002 1.86867 A20 1.98524 0.00001 -0.00001 0.00004 0.00003 1.98527 A21 2.17224 0.00000 0.00000 -0.00002 -0.00001 2.17223 A22 2.12570 0.00000 0.00001 -0.00003 -0.00002 2.12568 A23 2.17672 -0.00002 -0.00003 -0.00002 -0.00006 2.17666 A24 1.96139 0.00000 0.00000 0.00001 0.00001 1.96139 A25 2.24299 -0.00001 -0.00001 -0.00002 -0.00003 2.24297 A26 2.07880 0.00001 0.00001 0.00001 0.00002 2.07882 A27 2.10054 -0.00001 -0.00001 -0.00002 -0.00002 2.10052 A28 2.08180 0.00000 -0.00001 0.00002 0.00001 2.08181 A29 2.10084 0.00001 0.00002 0.00000 0.00001 2.10086 A30 2.10095 0.00000 0.00000 0.00000 -0.00001 2.10094 A31 2.09406 0.00000 0.00000 -0.00001 -0.00001 2.09405 A32 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A33 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A34 2.07580 0.00000 0.00000 0.00001 0.00000 2.07581 A35 2.12321 0.00000 0.00000 -0.00001 -0.00001 2.12320 A36 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A37 2.09427 0.00000 -0.00001 0.00003 0.00002 2.09429 A38 2.09693 0.00000 0.00001 -0.00002 -0.00001 2.09691 A39 2.10993 0.00000 0.00000 0.00001 0.00001 2.10993 A40 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A41 2.08977 0.00000 0.00000 -0.00002 -0.00001 2.08976 A42 1.82714 0.00002 0.00003 0.00003 0.00007 1.82721 A43 2.02701 0.00000 0.00001 -0.00002 -0.00001 2.02700 A44 2.15200 0.00000 -0.00002 0.00004 0.00002 2.15202 A45 2.10415 0.00000 0.00001 -0.00002 -0.00002 2.10414 A46 2.12434 -0.00002 0.00004 -0.00012 -0.00009 2.12425 A47 2.17631 0.00000 0.00002 -0.00004 -0.00002 2.17628 A48 2.02687 -0.00001 -0.00001 0.00001 0.00000 2.02687 A49 2.07902 0.00000 0.00000 0.00003 0.00002 2.07905 A50 2.10476 0.00000 0.00000 -0.00001 -0.00001 2.10475 A51 2.08142 0.00000 0.00000 0.00001 0.00001 2.08142 A52 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A53 2.09662 0.00000 0.00000 -0.00002 -0.00002 2.09660 A54 2.11293 0.00000 -0.00001 0.00002 0.00001 2.11294 A55 2.07342 0.00000 0.00001 0.00000 0.00000 2.07342 A56 2.08929 0.00000 0.00000 -0.00001 0.00000 2.08929 A57 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A58 2.10079 0.00000 -0.00001 0.00001 0.00000 2.10079 A59 2.09209 0.00000 0.00000 0.00001 0.00000 2.09209 A60 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 A61 2.12269 0.00000 0.00001 0.00000 0.00000 2.12269 A62 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A63 2.09428 0.00000 -0.00001 0.00001 0.00000 2.09428 A64 2.08444 0.00000 0.00001 -0.00001 0.00000 2.08444 A65 1.95877 0.00000 0.00004 -0.00002 0.00003 1.95879 A66 1.91051 0.00001 -0.00001 0.00008 0.00007 1.91058 A67 1.91088 -0.00001 -0.00004 -0.00001 -0.00005 1.91083 A68 1.88732 -0.00001 0.00001 -0.00005 -0.00003 1.88729 A69 1.88713 0.00001 -0.00002 0.00006 0.00004 1.88717 A70 1.90854 0.00000 0.00001 -0.00007 -0.00006 1.90848 A71 1.95414 -0.00001 0.00002 -0.00005 -0.00004 1.95410 A72 1.91225 0.00000 -0.00006 0.00010 0.00005 1.91230 A73 1.95317 0.00000 -0.00001 0.00003 0.00002 1.95319 A74 1.87523 0.00000 0.00005 -0.00006 -0.00001 1.87522 A75 1.88999 0.00000 0.00000 0.00001 0.00002 1.89001 A76 1.87578 -0.00001 0.00000 -0.00004 -0.00004 1.87574 A77 1.92681 -0.00001 -0.00001 -0.00005 -0.00006 1.92675 A78 1.93725 0.00000 0.00002 -0.00002 -0.00001 1.93725 A79 1.95273 0.00001 -0.00001 0.00006 0.00005 1.95278 A80 1.88621 0.00000 0.00001 -0.00001 0.00000 1.88621 A81 1.87774 0.00000 0.00000 -0.00002 -0.00001 1.87773 A82 1.88056 0.00000 -0.00001 0.00004 0.00002 1.88058 A83 1.92674 0.00000 0.00000 -0.00002 -0.00002 1.92672 A84 1.95317 -0.00001 0.00001 -0.00005 -0.00004 1.95313 A85 1.93733 0.00000 -0.00001 0.00002 0.00001 1.93734 A86 1.87742 0.00001 0.00001 0.00003 0.00004 1.87746 A87 1.88631 0.00000 0.00001 -0.00001 0.00000 1.88631 A88 1.88030 0.00000 0.00000 0.00001 0.00001 1.88031 A89 1.87350 0.00000 0.00001 0.00001 0.00002 1.87352 D1 0.00528 0.00000 0.00004 -0.00015 -0.00011 0.00517 D2 -3.13993 0.00000 0.00008 -0.00015 -0.00008 -3.14001 D3 -3.13736 0.00000 0.00002 0.00010 0.00012 -3.13724 D4 0.00062 0.00000 0.00006 0.00009 0.00015 0.00077 D5 0.00193 0.00000 -0.00010 0.00014 0.00004 0.00198 D6 3.14158 0.00000 -0.00011 0.00021 0.00010 -3.14150 D7 -3.13859 -0.00001 -0.00007 -0.00012 -0.00019 -3.13878 D8 0.00106 0.00000 -0.00009 -0.00004 -0.00013 0.00093 D9 3.13761 0.00000 0.00014 -0.00033 -0.00018 3.13742 D10 -1.04994 0.00000 0.00018 -0.00034 -0.00016 -1.05010 D11 1.04196 -0.00001 0.00016 -0.00039 -0.00022 1.04174 D12 -0.00511 0.00000 0.00012 -0.00006 0.00006 -0.00504 D13 2.09053 0.00000 0.00016 -0.00007 0.00008 2.09061 D14 -2.10075 0.00000 0.00014 -0.00012 0.00002 -2.10073 D15 -0.00826 0.00000 0.00004 0.00005 0.00010 -0.00816 D16 3.13748 0.00001 0.00007 0.00010 0.00017 3.13765 D17 3.13686 0.00000 0.00001 0.00006 0.00006 3.13693 D18 -0.00058 0.00001 0.00003 0.00011 0.00013 -0.00045 D19 -0.00592 0.00000 0.00007 -0.00003 0.00004 -0.00588 D20 3.13709 0.00000 -0.00003 0.00000 -0.00003 3.13706 D21 3.13756 0.00000 0.00008 -0.00010 -0.00002 3.13755 D22 -0.00261 0.00000 -0.00002 -0.00007 -0.00008 -0.00270 D23 0.00391 0.00000 -0.00007 0.00007 -0.00001 0.00391 D24 -3.13334 0.00000 0.00011 -0.00009 0.00002 -3.13332 D25 3.14122 -0.00001 -0.00010 0.00001 -0.00008 3.14114 D26 0.00397 0.00000 0.00009 -0.00014 -0.00005 0.00391 D27 0.05754 -0.00001 -0.00021 -0.00011 -0.00033 0.05722 D28 -3.07688 -0.00001 -0.00009 -0.00012 -0.00021 -3.07709 D29 -3.07982 0.00000 -0.00019 -0.00006 -0.00025 -3.08007 D30 0.06894 0.00000 -0.00007 -0.00007 -0.00014 0.06880 D31 0.00280 0.00000 0.00002 -0.00008 -0.00006 0.00274 D32 3.14005 0.00000 -0.00016 0.00008 -0.00008 3.13997 D33 -3.14033 0.00000 0.00013 -0.00011 0.00002 -3.14031 D34 -0.00307 0.00000 -0.00006 0.00004 -0.00001 -0.00309 D35 -0.00495 0.00000 0.00094 0.00022 0.00116 -0.00379 D36 3.13741 0.00002 0.00146 0.00052 0.00198 3.13939 D37 3.13815 -0.00001 0.00083 0.00026 0.00109 3.13924 D38 -0.00267 0.00002 0.00136 0.00055 0.00191 -0.00076 D39 0.02543 0.00000 0.00003 -0.00013 -0.00010 0.02533 D40 -3.11175 0.00000 0.00022 -0.00029 -0.00007 -3.11181 D41 3.14143 -0.00001 -0.00029 -0.00018 -0.00047 3.14096 D42 0.00067 0.00001 0.00028 0.00013 0.00041 0.00108 D43 -3.12059 0.00000 0.00009 -0.00014 -0.00005 -3.12064 D44 0.02378 0.00000 0.00008 -0.00019 -0.00011 0.02367 D45 -3.14087 0.00000 -0.00001 -0.00002 -0.00003 -3.14090 D46 0.00143 0.00000 -0.00002 -0.00002 -0.00004 0.00139 D47 -0.00176 0.00000 0.00001 0.00002 0.00002 -0.00174 D48 3.14053 0.00000 0.00000 0.00002 0.00002 3.14055 D49 3.13998 0.00000 0.00001 0.00003 0.00003 3.14002 D50 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D51 0.00133 0.00000 -0.00001 -0.00002 -0.00003 0.00130 D52 -3.13832 0.00000 -0.00001 -0.00004 -0.00005 -3.13837 D53 0.00085 0.00000 0.00000 0.00001 0.00001 0.00085 D54 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14123 D55 -3.14146 0.00000 0.00001 0.00000 0.00001 -3.14144 D56 -0.00035 0.00000 0.00001 0.00001 0.00001 -0.00034 D57 -0.00120 0.00000 -0.00020 -0.00002 -0.00022 -0.00142 D58 3.14110 0.00000 -0.00021 -0.00002 -0.00023 3.14087 D59 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 D60 -3.14070 0.00000 0.00000 -0.00001 -0.00001 -3.14071 D61 3.13966 0.00000 0.00001 0.00002 0.00003 3.13969 D62 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00103 D63 0.00052 0.00000 -0.00001 -0.00002 -0.00003 0.00049 D64 3.14114 0.00000 0.00000 0.00001 0.00001 3.14114 D65 -3.14057 0.00000 0.00000 -0.00002 -0.00003 -3.14060 D66 0.00005 0.00000 0.00000 0.00000 0.00001 0.00005 D67 -0.00095 0.00000 0.00000 0.00001 0.00002 -0.00093 D68 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D69 3.13975 0.00000 0.00001 0.00003 0.00004 3.13979 D70 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D71 -3.07692 0.00000 -0.00003 0.00006 0.00003 -3.07689 D72 0.07215 0.00000 0.00010 0.00005 0.00015 0.07230 D73 0.57086 0.00000 0.00003 0.00037 0.00040 0.57127 D74 -2.61898 0.00000 0.00001 0.00037 0.00037 -2.61861 D75 3.11104 0.00000 -0.00001 0.00000 -0.00002 3.11102 D76 0.01231 0.00000 -0.00002 0.00007 0.00005 0.01236 D77 0.01904 0.00000 0.00001 0.00000 0.00001 0.01905 D78 -3.07970 0.00000 0.00000 0.00008 0.00008 -3.07961 D79 -3.11656 0.00000 0.00001 0.00000 0.00002 -3.11654 D80 0.04738 0.00000 0.00002 0.00006 0.00008 0.04745 D81 -0.02038 0.00000 -0.00001 0.00000 -0.00001 -0.02039 D82 -3.13963 0.00000 -0.00001 0.00005 0.00005 -3.13958 D83 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00637 D84 -3.12661 0.00000 0.00000 0.00002 0.00002 -3.12659 D85 3.09199 0.00000 0.00000 -0.00007 -0.00007 3.09193 D86 -0.02824 0.00000 0.00001 -0.00005 -0.00005 -0.02828 D87 0.00910 0.00000 0.00000 -0.00001 -0.00001 0.00909 D88 -3.13251 0.00000 -0.00001 0.00002 0.00001 -3.13250 D89 3.12885 0.00000 -0.00001 -0.00006 -0.00006 3.12879 D90 -0.01276 0.00000 -0.00001 -0.00003 -0.00004 -0.01281 D91 -0.00138 0.00000 0.00004 0.00006 0.00010 -0.00129 D92 -3.12092 0.00000 0.00004 0.00011 0.00015 -3.12077 D93 -0.00524 0.00000 -0.00001 -0.00001 -0.00002 -0.00526 D94 -3.13604 0.00000 0.00003 -0.00005 -0.00002 -3.13606 D95 3.11489 0.00000 -0.00001 -0.00003 -0.00004 3.11485 D96 -0.01591 0.00000 0.00003 -0.00007 -0.00004 -0.01594 D97 0.00382 0.00000 0.00001 0.00001 0.00002 0.00384 D98 3.13468 0.00000 -0.00003 0.00005 0.00002 3.13470 D99 -3.13775 0.00000 0.00002 -0.00002 0.00000 -3.13775 D100 -0.00689 0.00000 -0.00002 0.00002 0.00000 -0.00689 D101 1.06344 0.00001 0.00007 0.00003 0.00011 1.06354 D102 -3.14106 0.00001 0.00010 -0.00001 0.00010 -3.14096 D103 -1.06230 0.00000 0.00006 0.00003 0.00009 -1.06220 D104 -1.04562 0.00000 0.00005 -0.00002 0.00002 -1.04560 D105 1.03307 0.00000 0.00008 -0.00007 0.00002 1.03308 D106 3.11183 -0.00001 0.00004 -0.00003 0.00001 3.11184 D107 -3.11035 0.00000 0.00004 0.00005 0.00009 -3.11026 D108 -1.03167 0.00000 0.00007 0.00001 0.00008 -1.03159 D109 1.04710 0.00000 0.00003 0.00005 0.00008 1.04717 D110 3.13324 0.00000 -0.00011 0.00013 0.00002 3.13326 D111 -1.05876 -0.00001 -0.00010 0.00008 -0.00002 -1.05878 D112 1.04260 0.00000 -0.00011 0.00015 0.00004 1.04264 D113 -1.01112 0.00000 -0.00006 0.00013 0.00007 -1.01104 D114 1.08007 0.00000 -0.00004 0.00008 0.00004 1.08010 D115 -3.10176 0.00000 -0.00005 0.00015 0.00010 -3.10166 D116 1.03990 0.00000 -0.00006 0.00014 0.00008 1.03998 D117 3.13109 0.00000 -0.00005 0.00008 0.00004 3.13112 D118 -1.05074 0.00001 -0.00006 0.00015 0.00010 -1.05065 D119 -3.13514 0.00000 0.00010 -0.00006 0.00004 -3.13510 D120 -1.04464 0.00000 0.00010 -0.00006 0.00005 -1.04460 D121 1.05673 0.00000 0.00010 -0.00005 0.00004 1.05677 D122 1.00912 0.00000 0.00008 -0.00007 0.00001 1.00912 D123 3.09961 0.00000 0.00009 -0.00007 0.00002 3.09962 D124 -1.08220 0.00000 0.00008 -0.00007 0.00001 -1.08219 D125 -1.04203 0.00000 0.00007 -0.00001 0.00006 -1.04197 D126 1.04847 0.00001 0.00007 -0.00001 0.00007 1.04853 D127 -3.13334 0.00000 0.00007 -0.00001 0.00006 -3.13328 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006626 0.001800 NO RMS Displacement 0.001135 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000270 3.245890 0.053093 2 6 0 -1.188080 2.514476 0.021777 3 6 0 1.183721 2.499864 0.039527 4 6 0 -1.214598 1.110273 -0.014939 5 6 0 1.231013 1.094669 -0.005063 6 6 0 0.007250 0.378885 -0.031322 7 1 0 -2.144476 3.032077 0.028658 8 1 0 2.138245 3.015823 0.062595 9 8 0 0.001851 -0.960156 -0.075831 10 1 0 -0.951401 -1.247598 -0.115687 11 6 0 2.555716 0.474512 -0.019275 12 1 0 3.383875 1.198145 0.003442 13 7 0 2.764346 -0.789582 -0.056363 14 6 0 4.027116 -1.387550 -0.070837 15 6 0 3.953863 -2.803512 -0.140710 16 6 0 5.287612 -0.770214 -0.023113 17 6 0 5.122390 -3.571203 -0.163718 18 6 0 6.447800 -1.537280 -0.045664 19 6 0 6.359454 -2.934836 -0.116456 20 1 0 5.360170 0.312730 0.033595 21 1 0 5.039626 -4.652039 -0.217731 22 1 0 7.419489 -1.053388 -0.007640 23 1 0 7.267281 -3.532163 -0.133949 24 8 0 2.744859 -3.400161 -0.185474 25 1 0 2.097785 -2.656596 -0.156341 26 6 0 -2.503849 0.443500 -0.040593 27 1 0 -3.384483 1.095912 -0.085616 28 7 0 -2.639245 -0.842996 -0.005210 29 6 0 -3.901333 -1.457180 -0.109037 30 6 0 -4.973383 -0.956837 -0.863640 31 6 0 -4.049198 -2.693167 0.560678 32 6 0 -6.175861 -1.654495 -0.935331 33 6 0 -5.257408 -3.389558 0.488014 34 6 0 -6.314310 -2.869239 -0.255105 35 1 0 -4.842874 -0.036517 -1.426318 36 1 0 -6.993518 -1.264200 -1.533810 37 1 0 -5.344978 -4.331845 1.019299 38 1 0 -7.248960 -3.420128 -0.312054 39 6 0 -0.029778 4.784918 0.098495 40 6 0 1.384513 5.394696 0.133981 41 1 0 1.967448 5.130111 -0.755759 42 1 0 1.312245 6.487337 0.166239 43 1 0 1.945336 5.075678 1.020038 44 6 0 -0.755054 5.323721 -1.157286 45 1 0 -0.792613 6.419596 -1.136233 46 1 0 -0.234705 5.018916 -2.072318 47 1 0 -1.785692 4.958437 -1.221778 48 6 0 -0.785997 5.249064 1.365820 49 1 0 -0.822046 6.344273 1.409700 50 1 0 -1.818380 4.883283 1.382639 51 1 0 -0.289297 4.888531 2.273677 52 8 0 -3.038418 -3.212801 1.303446 53 1 0 -2.291337 -2.589767 1.253467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535912 0.0973349 0.0613092 483 basis functions, 908 primitive gaussians, 483 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2520.5494912735 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) 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) SCF Done: E(RB+HF-LYP) = -1264.18020833 A.U. after 7 cycles Convg = 0.4874D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000018282 RMS 0.000002415 Step number 24 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.19D+00 RLast= 3.44D-03 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00174 0.00241 0.00369 0.00387 0.00589 Eigenvalues --- 0.00687 0.01014 0.01480 0.01500 0.01550 Eigenvalues --- 0.01609 0.01639 0.01818 0.01887 0.01941 Eigenvalues --- 0.01972 0.02046 0.02075 0.02079 0.02088 Eigenvalues --- 0.02109 0.02116 0.02119 0.02126 0.02128 Eigenvalues --- 0.02143 0.02144 0.02147 0.02151 0.02152 Eigenvalues --- 0.02157 0.02157 0.02159 0.02161 0.02245 Eigenvalues --- 0.02334 0.02547 0.03039 0.03461 0.04014 Eigenvalues --- 0.04796 0.05053 0.05213 0.05308 0.05331 Eigenvalues --- 0.05477 0.05493 0.05521 0.05558 0.06233 Eigenvalues --- 0.06386 0.07823 0.13995 0.14843 0.15138 Eigenvalues --- 0.15616 0.15721 0.15825 0.15849 0.15886 Eigenvalues --- 0.15978 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16028 Eigenvalues --- 0.16034 0.16081 0.16112 0.16239 0.16329 Eigenvalues --- 0.16604 0.17631 0.19819 0.21634 0.21990 Eigenvalues --- 0.22015 0.22228 0.22449 0.22550 0.23393 Eigenvalues --- 0.23682 0.24184 0.24332 0.24663 0.24776 Eigenvalues --- 0.24955 0.25001 0.25105 0.25360 0.25955 Eigenvalues --- 0.27233 0.27893 0.28262 0.28539 0.29039 Eigenvalues --- 0.30259 0.31159 0.32868 0.33387 0.33854 Eigenvalues --- 0.33962 0.34092 0.34123 0.34131 0.34132 Eigenvalues --- 0.34154 0.34221 0.34322 0.34349 0.34859 Eigenvalues --- 0.35242 0.35245 0.35246 0.35250 0.35279 Eigenvalues --- 0.35281 0.35361 0.35395 0.35625 0.37298 Eigenvalues --- 0.38942 0.40491 0.41036 0.41317 0.41810 Eigenvalues --- 0.42066 0.42157 0.43297 0.44891 0.45188 Eigenvalues --- 0.45303 0.45451 0.45656 0.45793 0.45927 Eigenvalues --- 0.46202 0.46312 0.46630 0.46657 0.47314 Eigenvalues --- 0.51636 0.52224 0.54032 0.54758 0.57158 Eigenvalues --- 0.60851 0.74638 0.762181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of -0.03117. Iteration 1 RMS(Cart)= 0.00019071 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63759 -0.00001 0.00000 -0.00001 -0.00001 2.63758 R2 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R3 2.91016 -0.00001 0.00000 -0.00001 -0.00001 2.91015 R4 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R5 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R6 2.65827 0.00000 0.00000 0.00000 0.00000 2.65827 R7 2.05091 0.00000 0.00000 0.00000 0.00000 2.05090 R8 2.69119 0.00000 0.00000 -0.00001 -0.00001 2.69118 R9 2.74330 0.00000 0.00000 0.00002 0.00002 2.74332 R10 2.67957 0.00000 0.00000 0.00000 0.00000 2.67957 R11 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 R12 2.53184 0.00000 0.00000 0.00000 0.00000 2.53184 R13 1.88301 -0.00001 0.00000 -0.00003 -0.00003 1.88297 R14 3.28656 0.00001 0.00000 0.00020 0.00019 3.28675 R15 2.07870 0.00000 0.00000 0.00000 0.00000 2.07870 R16 2.42212 0.00000 0.00000 0.00001 0.00001 2.42213 R17 2.64046 0.00000 0.00000 -0.00001 0.00000 2.64045 R18 2.68261 -0.00001 0.00000 -0.00001 -0.00001 2.68260 R19 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R20 2.64247 0.00000 0.00000 0.00000 0.00000 2.64246 R21 2.54916 0.00000 0.00000 0.00000 0.00000 2.54916 R22 2.62865 0.00000 0.00000 0.00000 0.00000 2.62864 R23 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63041 R25 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R26 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R27 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R28 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R29 1.86351 0.00000 0.00000 0.00000 0.00000 1.86351 R30 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R31 2.44547 0.00000 0.00000 0.00000 0.00000 2.44546 R32 2.65966 0.00002 0.00000 0.00006 0.00005 2.65972 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65172 R34 2.67117 -0.00001 0.00000 -0.00002 -0.00002 2.67115 R35 2.63061 0.00000 0.00000 0.00000 0.00000 2.63060 R36 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R37 2.63887 0.00000 0.00000 0.00001 0.00001 2.63888 R38 2.56572 0.00000 0.00000 0.00000 0.00000 2.56571 R39 2.64391 0.00000 0.00000 0.00001 0.00001 2.64392 R40 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R41 2.63208 0.00000 0.00000 -0.00001 -0.00001 2.63208 R42 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R43 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R44 2.91123 -0.00001 0.00000 -0.00003 -0.00003 2.91120 R45 2.92347 0.00000 0.00000 0.00001 0.00001 2.92348 R46 2.92353 0.00000 0.00000 -0.00001 -0.00001 2.92352 R47 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R48 2.07020 0.00000 0.00000 0.00000 0.00000 2.07021 R49 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R50 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R51 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R52 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R53 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R54 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R55 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R56 1.84071 0.00000 0.00000 0.00000 0.00000 1.84071 A1 2.02701 0.00000 0.00000 0.00000 0.00000 2.02702 A2 2.10337 0.00000 0.00000 0.00000 0.00000 2.10336 A3 2.15280 0.00000 0.00000 0.00000 0.00000 2.15280 A4 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A5 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A6 2.04797 0.00000 0.00000 0.00000 0.00000 2.04798 A7 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A8 2.08319 0.00000 0.00000 0.00001 0.00001 2.08320 A9 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A10 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A11 2.06723 0.00000 0.00000 -0.00002 -0.00002 2.06721 A12 2.12454 0.00000 0.00000 0.00002 0.00002 2.12456 A13 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A14 2.04235 0.00000 0.00000 -0.00001 -0.00001 2.04234 A15 2.17414 0.00000 0.00000 0.00001 0.00001 2.17415 A16 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 A17 2.10623 0.00000 0.00000 0.00001 0.00001 2.10623 A18 2.10436 0.00000 0.00000 -0.00001 -0.00001 2.10435 A19 1.86867 0.00000 0.00000 0.00001 0.00001 1.86868 A20 1.98527 0.00000 0.00000 0.00000 0.00000 1.98528 A21 2.17223 0.00000 0.00000 0.00000 0.00000 2.17223 A22 2.12568 0.00000 0.00000 -0.00001 -0.00001 2.12567 A23 2.17666 0.00000 0.00000 -0.00001 -0.00001 2.17665 A24 1.96139 0.00000 0.00000 -0.00001 -0.00001 1.96138 A25 2.24297 0.00000 0.00000 0.00001 0.00001 2.24298 A26 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A27 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A28 2.08181 -0.00001 0.00000 -0.00002 -0.00002 2.08179 A29 2.10086 0.00000 0.00000 0.00002 0.00002 2.10087 A30 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A31 2.09405 0.00000 0.00000 -0.00001 -0.00001 2.09404 A32 2.08820 0.00000 0.00000 0.00001 0.00001 2.08820 A33 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A34 2.07581 0.00000 0.00000 0.00001 0.00001 2.07582 A35 2.12320 0.00000 0.00000 -0.00001 -0.00001 2.12320 A36 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A37 2.09429 0.00000 0.00000 0.00001 0.00001 2.09430 A38 2.09691 0.00000 0.00000 -0.00001 -0.00001 2.09690 A39 2.10993 0.00000 0.00000 0.00000 0.00000 2.10994 A40 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A41 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A42 1.82721 0.00000 0.00000 -0.00002 -0.00002 1.82719 A43 2.02700 0.00000 0.00000 -0.00002 -0.00002 2.02698 A44 2.15202 0.00000 0.00000 0.00002 0.00001 2.15204 A45 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A46 2.12425 -0.00001 0.00000 -0.00005 -0.00004 2.12421 A47 2.17628 0.00000 0.00000 0.00000 0.00000 2.17628 A48 2.02687 0.00000 0.00000 -0.00001 -0.00001 2.02686 A49 2.07905 0.00000 0.00000 0.00001 0.00001 2.07905 A50 2.10475 0.00000 0.00000 -0.00001 -0.00001 2.10474 A51 2.08142 0.00000 0.00000 0.00001 0.00001 2.08144 A52 2.09621 0.00000 0.00000 -0.00001 -0.00001 2.09620 A53 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A54 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A55 2.07342 0.00000 0.00000 -0.00001 -0.00001 2.07342 A56 2.08929 0.00000 0.00000 0.00000 0.00000 2.08929 A57 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A58 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A59 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A60 2.06841 0.00000 0.00000 -0.00001 -0.00001 2.06840 A61 2.12269 0.00000 0.00000 0.00001 0.00001 2.12270 A62 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A63 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 1.95879 0.00000 0.00000 -0.00002 -0.00002 1.95877 A66 1.91058 0.00000 0.00000 0.00001 0.00001 1.91059 A67 1.91083 0.00000 0.00000 -0.00001 -0.00001 1.91082 A68 1.88729 0.00000 0.00000 0.00000 0.00000 1.88729 A69 1.88717 0.00000 0.00000 0.00003 0.00003 1.88720 A70 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A71 1.95410 0.00000 0.00000 -0.00001 -0.00001 1.95410 A72 1.91230 0.00000 0.00000 -0.00001 -0.00001 1.91229 A73 1.95319 0.00000 0.00000 0.00001 0.00001 1.95320 A74 1.87522 0.00000 0.00000 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0.00391 0.00000 0.00000 -0.00003 -0.00003 0.00388 D24 -3.13332 0.00000 0.00000 0.00006 0.00006 -3.13326 D25 3.14114 0.00000 0.00000 -0.00007 -0.00007 3.14107 D26 0.00391 0.00000 0.00000 0.00002 0.00002 0.00394 D27 0.05722 0.00000 0.00001 -0.00005 -0.00004 0.05718 D28 -3.07709 0.00000 0.00001 -0.00005 -0.00004 -3.07713 D29 -3.08007 0.00000 0.00001 -0.00001 0.00000 -3.08007 D30 0.06880 0.00000 0.00000 -0.00001 0.00000 0.06880 D31 0.00274 0.00000 0.00000 0.00002 0.00002 0.00276 D32 3.13997 0.00000 0.00000 -0.00007 -0.00007 3.13990 D33 -3.14031 0.00000 0.00000 0.00007 0.00007 -3.14024 D34 -0.00309 0.00000 0.00000 -0.00001 -0.00001 -0.00310 D35 -0.00379 0.00000 -0.00004 0.00021 0.00018 -0.00361 D36 3.13939 0.00000 -0.00006 0.00005 -0.00002 3.13938 D37 3.13924 0.00000 -0.00003 0.00016 0.00013 3.13937 D38 -0.00076 0.00000 -0.00006 -0.00001 -0.00007 -0.00082 D39 0.02533 0.00000 0.00000 -0.00002 -0.00002 0.02531 D40 -3.11181 0.00000 0.00000 0.00007 0.00007 -3.11174 D41 3.14096 0.00000 0.00001 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-3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D61 3.13969 0.00000 0.00000 0.00002 0.00002 3.13971 D62 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D63 0.00049 0.00000 0.00000 -0.00001 0.00000 0.00049 D64 3.14114 0.00000 0.00000 0.00001 0.00001 3.14115 D65 -3.14060 0.00000 0.00000 -0.00002 -0.00002 -3.14062 D66 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D67 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00093 D68 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D69 3.13979 0.00000 0.00000 0.00002 0.00002 3.13981 D70 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D71 -3.07689 0.00000 0.00000 0.00001 0.00001 -3.07688 D72 0.07230 0.00000 0.00000 0.00001 0.00001 0.07231 D73 0.57127 0.00000 -0.00001 -0.00003 -0.00004 0.57123 D74 -2.61861 0.00000 -0.00001 -0.00003 -0.00005 -2.61866 D75 3.11102 0.00000 0.00000 0.00002 0.00002 3.11105 D76 0.01236 0.00000 0.00000 0.00004 0.00004 0.01239 D77 0.01905 0.00000 0.00000 0.00003 0.00003 0.01908 D78 -3.07961 0.00000 0.00000 0.00005 0.00004 -3.07957 D79 -3.11654 0.00000 0.00000 -0.00002 -0.00002 -3.11656 D80 0.04745 0.00000 0.00000 -0.00005 -0.00005 0.04740 D81 -0.02039 0.00000 0.00000 -0.00003 -0.00003 -0.02042 D82 -3.13958 0.00000 0.00000 -0.00006 -0.00006 -3.13964 D83 -0.00637 0.00000 0.00000 -0.00001 -0.00001 -0.00638 D84 -3.12659 0.00000 0.00000 0.00000 0.00000 -3.12659 D85 3.09193 0.00000 0.00000 -0.00002 -0.00002 3.09191 D86 -0.02828 0.00000 0.00000 -0.00002 -0.00001 -0.02830 D87 0.00909 0.00000 0.00000 0.00000 0.00000 0.00910 D88 -3.13250 0.00000 0.00000 -0.00001 -0.00001 -3.13251 D89 3.12879 0.00000 0.00000 0.00003 0.00003 3.12882 D90 -0.01281 0.00000 0.00000 0.00002 0.00002 -0.01279 D91 -0.00129 0.00000 0.00000 -0.00009 -0.00009 -0.00138 D92 -3.12077 0.00000 0.00000 -0.00011 -0.00012 -3.12089 D93 -0.00526 0.00000 0.00000 -0.00002 -0.00002 -0.00528 D94 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13605 D95 3.11485 0.00000 0.00000 -0.00003 -0.00002 3.11483 D96 -0.01594 0.00000 0.00000 0.00000 0.00000 -0.01594 D97 0.00384 0.00000 0.00000 0.00002 0.00002 0.00386 D98 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D99 -3.13775 0.00000 0.00000 0.00003 0.00003 -3.13772 D100 -0.00689 0.00000 0.00000 0.00001 0.00001 -0.00688 D101 1.06354 0.00000 0.00000 0.00007 0.00007 1.06362 D102 -3.14096 0.00000 0.00000 0.00007 0.00006 -3.14090 D103 -1.06220 0.00000 0.00000 0.00006 0.00005 -1.06215 D104 -1.04560 0.00000 0.00000 0.00008 0.00008 -1.04552 D105 1.03308 0.00000 0.00000 0.00007 0.00007 1.03315 D106 3.11184 0.00000 0.00000 0.00006 0.00006 3.11190 D107 -3.11026 0.00000 0.00000 0.00007 0.00006 -3.11020 D108 -1.03159 0.00000 0.00000 0.00006 0.00006 -1.03153 D109 1.04717 0.00000 0.00000 0.00005 0.00004 1.04722 D110 3.13326 0.00000 0.00000 -0.00001 -0.00001 3.13325 D111 -1.05878 0.00000 0.00000 -0.00002 -0.00002 -1.05879 D112 1.04264 0.00000 0.00000 0.00001 0.00000 1.04264 D113 -1.01104 0.00000 0.00000 -0.00003 -0.00003 -1.01108 D114 1.08010 0.00000 0.00000 -0.00004 -0.00004 1.08006 D115 -3.10166 0.00000 0.00000 -0.00002 -0.00002 -3.10169 D116 1.03998 0.00000 0.00000 0.00000 0.00000 1.03998 D117 3.13112 0.00000 0.00000 -0.00001 -0.00001 3.13112 D118 -1.05065 0.00000 0.00000 0.00002 0.00001 -1.05063 D119 -3.13510 0.00000 0.00000 -0.00001 -0.00001 -3.13511 D120 -1.04460 0.00000 0.00000 -0.00001 -0.00002 -1.04461 D121 1.05677 0.00000 0.00000 0.00000 0.00000 1.05677 D122 1.00912 0.00000 0.00000 0.00001 0.00001 1.00913 D123 3.09962 0.00000 0.00000 0.00000 0.00000 3.09962 D124 -1.08219 0.00000 0.00000 0.00001 0.00001 -1.08218 D125 -1.04197 0.00000 0.00000 0.00000 0.00000 -1.04197 D126 1.04853 0.00000 0.00000 -0.00001 -0.00001 1.04852 D127 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000191 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 -DE/DX = 0.0 ! ! R2 R(1,3) 1.399 -DE/DX = 0.0 ! ! R3 R(1,39) 1.54 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4049 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4067 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0853 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4241 -DE/DX = 0.0 ! ! R9 R(4,26) 1.4517 -DE/DX = 0.0 ! ! R10 R(5,6) 1.418 -DE/DX = 0.0 ! ! R11 R(5,11) 1.4627 -DE/DX = 0.0 ! ! R12 R(6,9) 1.3398 -DE/DX = 0.0 ! ! R13 R(9,10) 0.9964 -DE/DX = 0.0 ! ! R14 R(10,28) 1.7392 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1 -DE/DX = 0.0 ! ! R16 R(11,13) 1.2817 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3973 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4196 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4044 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3983 -DE/DX = 0.0 ! ! R21 R(15,24) 1.349 -DE/DX = 0.0 ! ! R22 R(16,18) 1.391 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0869 -DE/DX = 0.0 ! ! R24 R(17,19) 1.392 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0853 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4021 -DE/DX = 0.0 ! ! R27 R(18,22) 1.0862 -DE/DX = 0.0 ! ! R28 R(19,23) 1.0869 -DE/DX = 0.0 ! ! R29 R(24,25) 0.9861 -DE/DX = 0.0 ! ! R30 R(26,27) 1.0969 -DE/DX = 0.0 ! ! R31 R(26,28) 1.2941 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4074 -DE/DX = 0.0 ! ! R33 R(29,30) 1.4032 -DE/DX = 0.0 ! ! R34 R(29,31) 1.4135 -DE/DX = 0.0 ! ! R35 R(30,32) 1.3921 -DE/DX = 0.0 ! ! R36 R(30,35) 1.0866 -DE/DX = 0.0 ! ! R37 R(31,33) 1.3964 -DE/DX = 0.0 ! ! R38 R(31,52) 1.3577 -DE/DX = 0.0 ! ! R39 R(32,34) 1.3991 -DE/DX = 0.0 ! ! R40 R(32,36) 1.0858 -DE/DX = 0.0 ! ! R41 R(33,34) 1.3928 -DE/DX = 0.0 ! ! R42 R(33,37) 1.0853 -DE/DX = 0.0 ! ! R43 R(34,38) 1.0864 -DE/DX = 0.0 ! ! R44 R(39,40) 1.5406 -DE/DX = 0.0 ! ! R45 R(39,44) 1.547 -DE/DX = 0.0 ! ! R46 R(39,48) 1.5471 -DE/DX = 0.0 ! ! R47 R(40,41) 1.0961 -DE/DX = 0.0 ! ! R48 R(40,42) 1.0955 -DE/DX = 0.0 ! ! R49 R(40,43) 1.0961 -DE/DX = 0.0 ! ! R50 R(44,45) 1.0967 -DE/DX = 0.0 ! ! R51 R(44,46) 1.0959 -DE/DX = 0.0 ! ! R52 R(44,47) 1.0954 -DE/DX = 0.0 ! ! R53 R(48,49) 1.0967 -DE/DX = 0.0 ! ! R54 R(48,50) 1.0954 -DE/DX = 0.0 ! ! R55 R(48,51) 1.0959 -DE/DX = 0.0 ! ! R56 R(52,53) 0.9741 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1394 -DE/DX = 0.0 ! ! A2 A(2,1,39) 120.5141 -DE/DX = 0.0 ! ! A3 A(3,1,39) 123.3466 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.7117 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9477 -DE/DX = 0.0 ! ! A6 A(4,2,7) 117.3403 -DE/DX = 0.0 ! ! A7 A(1,3,5) 124.1541 -DE/DX = 0.0 ! ! A8 A(1,3,8) 119.358 -DE/DX = 0.0 ! ! A9 A(5,3,8) 116.4878 -DE/DX = 0.0 ! ! A10 A(2,4,6) 119.829 -DE/DX = 0.0 ! ! A11 A(2,4,26) 118.4435 -DE/DX = 0.0 ! ! A12 A(6,4,26) 121.727 -DE/DX = 0.0 ! ! A13 A(3,5,6) 118.4133 -DE/DX = 0.0 ! ! A14 A(3,5,11) 117.0178 -DE/DX = 0.0 ! ! A15 A(6,5,11) 124.5688 -DE/DX = 0.0 ! ! A16 A(4,6,5) 118.7507 -DE/DX = 0.0 ! ! A17 A(4,6,9) 120.6778 -DE/DX = 0.0 ! ! A18 A(5,6,9) 120.571 -DE/DX = 0.0 ! ! A19 A(6,9,10) 107.067 -DE/DX = 0.0 ! ! A20 A(5,11,12) 113.7479 -DE/DX = 0.0 ! ! A21 A(5,11,13) 124.4596 -DE/DX = 0.0 ! ! A22 A(12,11,13) 121.7925 -DE/DX = 0.0 ! ! A23 A(11,13,14) 124.7132 -DE/DX = 0.0 ! ! A24 A(13,14,15) 112.3795 -DE/DX = 0.0 ! ! A25 A(13,14,16) 128.5125 -DE/DX = 0.0 ! ! A26 A(15,14,16) 119.1078 -DE/DX = 0.0 ! ! A27 A(14,15,17) 120.3509 -DE/DX = 0.0 ! ! A28 A(14,15,24) 119.2788 -DE/DX = 0.0 ! ! A29 A(17,15,24) 120.3702 -DE/DX = 0.0 ! ! A30 A(14,16,18) 120.3751 -DE/DX = 0.0 ! ! A31 A(14,16,20) 119.98 -DE/DX = 0.0 ! ! A32 A(18,16,20) 119.6449 -DE/DX = 0.0 ! ! A33 A(15,17,19) 119.4143 -DE/DX = 0.0 ! ! A34 A(15,17,21) 118.9351 -DE/DX = 0.0 ! ! A35 A(19,17,21) 121.6506 -DE/DX = 0.0 ! ! A36 A(16,18,19) 119.8616 -DE/DX = 0.0 ! ! A37 A(16,18,22) 119.994 -DE/DX = 0.0 ! ! A38 A(19,18,22) 120.1444 -DE/DX = 0.0 ! ! A39 A(17,19,18) 120.8903 -DE/DX = 0.0 ! ! A40 A(17,19,23) 119.3752 -DE/DX = 0.0 ! ! A41 A(18,19,23) 119.7344 -DE/DX = 0.0 ! ! A42 A(15,24,25) 104.6913 -DE/DX = 0.0 ! ! A43 A(4,26,27) 116.1386 -DE/DX = 0.0 ! ! A44 A(4,26,28) 123.3018 -DE/DX = 0.0 ! ! A45 A(27,26,28) 120.5583 -DE/DX = 0.0 ! ! A46 A(26,28,29) 121.7108 -DE/DX = 0.0 ! ! A47 A(28,29,30) 124.6917 -DE/DX = 0.0 ! ! A48 A(28,29,31) 116.1313 -DE/DX = 0.0 ! ! A49 A(30,29,31) 119.1206 -DE/DX = 0.0 ! ! A50 A(29,30,32) 120.5931 -DE/DX = 0.0 ! ! A51 A(29,30,35) 119.2568 -DE/DX = 0.0 ! ! A52 A(32,30,35) 120.1042 -DE/DX = 0.0 ! ! A53 A(29,31,33) 120.1266 -DE/DX = 0.0 ! ! A54 A(29,31,52) 121.0628 -DE/DX = 0.0 ! ! A55 A(33,31,52) 118.7985 -DE/DX = 0.0 ! ! A56 A(30,32,34) 119.7075 -DE/DX = 0.0 ! ! A57 A(30,32,36) 119.9146 -DE/DX = 0.0 ! ! A58 A(34,32,36) 120.3665 -DE/DX = 0.0 ! ! A59 A(31,33,34) 119.8679 -DE/DX = 0.0 ! ! A60 A(31,33,37) 118.5109 -DE/DX = 0.0 ! ! A61 A(34,33,37) 121.6212 -DE/DX = 0.0 ! ! A62 A(32,34,33) 120.574 -DE/DX = 0.0 ! ! A63 A(32,34,38) 119.9936 -DE/DX = 0.0 ! ! A64 A(33,34,38) 119.4295 -DE/DX = 0.0 ! ! A65 A(1,39,40) 112.2307 -DE/DX = 0.0 ! ! A66 A(1,39,44) 109.4679 -DE/DX = 0.0 ! ! A67 A(1,39,48) 109.4825 -DE/DX = 0.0 ! ! A68 A(40,39,44) 108.1337 -DE/DX = 0.0 ! ! A69 A(40,39,48) 108.127 -DE/DX = 0.0 ! ! A70 A(44,39,48) 109.348 -DE/DX = 0.0 ! ! A71 A(39,40,41) 111.962 -DE/DX = 0.0 ! ! A72 A(39,40,42) 109.5664 -DE/DX = 0.0 ! ! A73 A(39,40,43) 111.9096 -DE/DX = 0.0 ! ! A74 A(41,40,42) 107.442 -DE/DX = 0.0 ! ! A75 A(41,40,43) 108.2895 -DE/DX = 0.0 ! ! A76 A(42,40,43) 107.4722 -DE/DX = 0.0 ! ! A77 A(39,44,45) 110.3947 -DE/DX = 0.0 ! ! A78 A(39,44,46) 110.996 -DE/DX = 0.0 ! ! A79 A(39,44,47) 111.8861 -DE/DX = 0.0 ! ! A80 A(45,44,46) 108.0721 -DE/DX = 0.0 ! ! A81 A(45,44,47) 107.5858 -DE/DX = 0.0 ! ! A82 A(46,44,47) 107.7493 -DE/DX = 0.0 ! ! A83 A(39,48,49) 110.3931 -DE/DX = 0.0 ! ! A84 A(39,48,50) 111.9059 -DE/DX = 0.0 ! ! A85 A(39,48,51) 111.0012 -DE/DX = 0.0 ! ! A86 A(49,48,50) 107.5708 -DE/DX = 0.0 ! ! A87 A(49,48,51) 108.0777 -DE/DX = 0.0 ! ! A88 A(50,48,51) 107.734 -DE/DX = 0.0 ! ! A89 A(31,52,53) 107.3446 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.296 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -179.9093 -DE/DX = 0.0 ! ! D3 D(39,1,2,4) -179.7507 -DE/DX = 0.0 ! ! D4 D(39,1,2,7) 0.0441 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 0.1132 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) -179.9949 -DE/DX = 0.0 ! ! D7 D(39,1,3,5) -179.8387 -DE/DX = 0.0 ! ! D8 D(39,1,3,8) 0.0533 -DE/DX = 0.0 ! ! D9 D(2,1,39,40) 179.7611 -DE/DX = 0.0 ! ! D10 D(2,1,39,44) -60.1666 -DE/DX = 0.0 ! ! D11 D(2,1,39,48) 59.6874 -DE/DX = 0.0 ! ! D12 D(3,1,39,40) -0.289 -DE/DX = 0.0 ! ! D13 D(3,1,39,44) 119.7833 -DE/DX = 0.0 ! ! D14 D(3,1,39,48) -120.3628 -DE/DX = 0.0 ! ! D15 D(1,2,4,6) -0.4676 -DE/DX = 0.0 ! ! D16 D(1,2,4,26) 179.7742 -DE/DX = 0.0 ! ! D17 D(7,2,4,6) 179.7326 -DE/DX = 0.0 ! ! D18 D(7,2,4,26) -0.0256 -DE/DX = 0.0 ! ! D19 D(1,3,5,6) -0.3371 -DE/DX = 0.0 ! ! D20 D(1,3,5,11) 179.7403 -DE/DX = 0.0 ! ! D21 D(8,3,5,6) 179.7681 -DE/DX = 0.0 ! ! D22 D(8,3,5,11) -0.1545 -DE/DX = 0.0 ! ! D23 D(2,4,6,5) 0.2239 -DE/DX = 0.0 ! ! D24 D(2,4,6,9) -179.5258 -DE/DX = 0.0 ! ! D25 D(26,4,6,5) 179.9739 -DE/DX = 0.0 ! ! D26 D(26,4,6,9) 0.2243 -DE/DX = 0.0 ! ! D27 D(2,4,26,27) 3.2783 -DE/DX = 0.0 ! ! D28 D(2,4,26,28) -176.3046 -DE/DX = 0.0 ! ! D29 D(6,4,26,27) -176.4751 -DE/DX = 0.0 ! ! D30 D(6,4,26,28) 3.9421 -DE/DX = 0.0 ! ! D31 D(3,5,6,4) 0.157 -DE/DX = 0.0 ! ! D32 D(3,5,6,9) 179.907 -DE/DX = 0.0 ! ! D33 D(11,5,6,4) -179.9267 -DE/DX = 0.0 ! ! D34 D(11,5,6,9) -0.1768 -DE/DX = 0.0 ! ! D35 D(3,5,11,12) -0.2172 -DE/DX = 0.0 ! ! D36 D(3,5,11,13) 179.8738 -DE/DX = 0.0 ! ! D37 D(6,5,11,12) 179.8654 -DE/DX = 0.0 ! ! D38 D(6,5,11,13) -0.0435 -DE/DX = 0.0 ! ! D39 D(4,6,9,10) 1.4513 -DE/DX = 0.0 ! ! D40 D(5,6,9,10) -178.2938 -DE/DX = 0.0 ! ! D41 D(5,11,13,14) 179.9639 -DE/DX = 0.0 ! ! D42 D(12,11,13,14) 0.062 -DE/DX = 0.0 ! ! D43 D(11,13,14,15) -178.7993 -DE/DX = 0.0 ! ! D44 D(11,13,14,16) 1.3562 -DE/DX = 0.0 ! ! D45 D(13,14,15,17) -179.9604 -DE/DX = 0.0 ! ! D46 D(13,14,15,24) 0.0794 -DE/DX = 0.0 ! ! D47 D(16,14,15,17) -0.0997 -DE/DX = 0.0 ! ! D48 D(16,14,15,24) 179.9401 -DE/DX = 0.0 ! ! D49 D(13,14,16,18) 179.9097 -DE/DX = 0.0 ! ! D50 D(13,14,16,20) 0.0201 -DE/DX = 0.0 ! ! D51 D(15,14,16,18) 0.0742 -DE/DX = 0.0 ! ! D52 D(15,14,16,20) -179.8154 -DE/DX = 0.0 ! ! D53 D(14,15,17,19) 0.0489 -DE/DX = 0.0 ! ! D54 D(14,15,17,21) -179.9791 -DE/DX = 0.0 ! ! D55 D(24,15,17,19) -179.9913 -DE/DX = 0.0 ! ! D56 D(24,15,17,21) -0.0193 -DE/DX = 0.0 ! ! D57 D(14,15,24,25) -0.0814 -DE/DX = 0.0 ! ! D58 D(17,15,24,25) 179.9585 -DE/DX = 0.0 ! ! D59 D(14,16,18,19) 0.0011 -DE/DX = 0.0 ! ! D60 D(14,16,18,22) -179.9492 -DE/DX = 0.0 ! ! D61 D(20,16,18,19) 179.8911 -DE/DX = 0.0 ! ! D62 D(20,16,18,22) -0.0592 -DE/DX = 0.0 ! ! D63 D(15,17,19,18) 0.0281 -DE/DX = 0.0 ! ! D64 D(15,17,19,23) 179.9742 -DE/DX = 0.0 ! ! D65 D(21,17,19,18) -179.9432 -DE/DX = 0.0 ! ! D66 D(21,17,19,23) 0.003 -DE/DX = 0.0 ! ! D67 D(16,18,19,17) -0.0535 -DE/DX = 0.0 ! ! D68 D(16,18,19,23) -179.9995 -DE/DX = 0.0 ! ! D69 D(22,18,19,17) 179.8967 -DE/DX = 0.0 ! ! D70 D(22,18,19,23) -0.0493 -DE/DX = 0.0 ! ! D71 D(4,26,28,29) -176.2926 -DE/DX = 0.0 ! ! D72 D(27,26,28,29) 4.1423 -DE/DX = 0.0 ! ! D73 D(26,28,29,30) 32.7311 -DE/DX = 0.0 ! ! D74 D(26,28,29,31) -150.0353 -DE/DX = 0.0 ! ! D75 D(28,29,30,32) 178.2484 -DE/DX = 0.0 ! ! D76 D(28,29,30,35) 0.708 -DE/DX = 0.0 ! ! D77 D(31,29,30,32) 1.0915 -DE/DX = 0.0 ! ! D78 D(31,29,30,35) -176.4489 -DE/DX = 0.0 ! ! D79 D(28,29,31,33) -178.5646 -DE/DX = 0.0 ! ! D80 D(28,29,31,52) 2.7189 -DE/DX = 0.0 ! ! D81 D(30,29,31,33) -1.1682 -DE/DX = 0.0 ! ! D82 D(30,29,31,52) -179.8847 -DE/DX = 0.0 ! ! D83 D(29,30,32,34) -0.3651 -DE/DX = 0.0 ! ! D84 D(29,30,32,36) -179.1401 -DE/DX = 0.0 ! ! D85 D(35,30,32,34) 177.1545 -DE/DX = 0.0 ! ! D86 D(35,30,32,36) -1.6206 -DE/DX = 0.0 ! ! D87 D(29,31,33,34) 0.521 -DE/DX = 0.0 ! ! D88 D(29,31,33,37) -179.4792 -DE/DX = 0.0 ! ! D89 D(52,31,33,34) 179.2664 -DE/DX = 0.0 ! ! D90 D(52,31,33,37) -0.7337 -DE/DX = 0.0 ! ! D91 D(29,31,52,53) -0.0738 -DE/DX = 0.0 ! ! D92 D(33,31,52,53) -178.807 -DE/DX = 0.0 ! ! D93 D(30,32,34,33) -0.3014 -DE/DX = 0.0 ! ! D94 D(30,32,34,38) -179.6829 -DE/DX = 0.0 ! ! D95 D(36,32,34,33) 178.468 -DE/DX = 0.0 ! ! D96 D(36,32,34,38) -0.9135 -DE/DX = 0.0 ! ! D97 D(31,33,34,32) 0.2201 -DE/DX = 0.0 ! ! D98 D(31,33,34,38) 179.605 -DE/DX = 0.0 ! ! D99 D(37,33,34,32) -179.7797 -DE/DX = 0.0 ! ! D100 D(37,33,34,38) -0.3948 -DE/DX = 0.0 ! ! D101 D(1,39,40,41) 60.9365 -DE/DX = 0.0 ! ! D102 D(1,39,40,42) -179.964 -DE/DX = 0.0 ! ! D103 D(1,39,40,43) -60.8598 -DE/DX = 0.0 ! ! D104 D(44,39,40,41) -59.9082 -DE/DX = 0.0 ! ! D105 D(44,39,40,42) 59.1913 -DE/DX = 0.0 ! ! D106 D(44,39,40,43) 178.2954 -DE/DX = 0.0 ! ! D107 D(48,39,40,41) -178.205 -DE/DX = 0.0 ! ! D108 D(48,39,40,42) -59.1055 -DE/DX = 0.0 ! ! D109 D(48,39,40,43) 59.9986 -DE/DX = 0.0 ! ! D110 D(1,39,44,45) 179.5228 -DE/DX = 0.0 ! ! D111 D(1,39,44,46) -60.6634 -DE/DX = 0.0 ! ! D112 D(1,39,44,47) 59.7389 -DE/DX = 0.0 ! ! D113 D(40,39,44,45) -57.9284 -DE/DX = 0.0 ! ! D114 D(40,39,44,46) 61.8854 -DE/DX = 0.0 ! ! D115 D(40,39,44,47) -177.7123 -DE/DX = 0.0 ! ! D116 D(48,39,44,45) 59.5864 -DE/DX = 0.0 ! ! D117 D(48,39,44,46) 179.4002 -DE/DX = 0.0 ! ! D118 D(48,39,44,47) -60.1975 -DE/DX = 0.0 ! ! D119 D(1,39,48,49) -179.628 -DE/DX = 0.0 ! ! D120 D(1,39,48,50) -59.851 -DE/DX = 0.0 ! ! D121 D(1,39,48,51) 60.5487 -DE/DX = 0.0 ! ! D122 D(40,39,48,49) 57.8185 -DE/DX = 0.0 ! ! D123 D(40,39,48,50) 177.5954 -DE/DX = 0.0 ! ! D124 D(40,39,48,51) -62.0048 -DE/DX = 0.0 ! ! D125 D(44,39,48,49) -59.7005 -DE/DX = 0.0 ! ! D126 D(44,39,48,50) 60.0765 -DE/DX = 0.0 ! ! D127 D(44,39,48,51) -179.5238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C24H24N2O3)] Deg. of freedom 153 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000270 3.245890 0.053093 2 6 0 -1.188080 2.514476 0.021777 3 6 0 1.183721 2.499864 0.039527 4 6 0 -1.214598 1.110273 -0.014939 5 6 0 1.231013 1.094669 -0.005063 6 6 0 0.007250 0.378885 -0.031322 7 1 0 -2.144476 3.032077 0.028658 8 1 0 2.138245 3.015823 0.062595 9 8 0 0.001851 -0.960156 -0.075831 10 1 0 -0.951401 -1.247598 -0.115687 11 6 0 2.555716 0.474512 -0.019275 12 1 0 3.383875 1.198145 0.003442 13 7 0 2.764346 -0.789582 -0.056363 14 6 0 4.027116 -1.387550 -0.070837 15 6 0 3.953863 -2.803512 -0.140710 16 6 0 5.287612 -0.770214 -0.023113 17 6 0 5.122390 -3.571203 -0.163718 18 6 0 6.447800 -1.537280 -0.045664 19 6 0 6.359454 -2.934836 -0.116456 20 1 0 5.360170 0.312730 0.033595 21 1 0 5.039626 -4.652039 -0.217731 22 1 0 7.419489 -1.053388 -0.007640 23 1 0 7.267281 -3.532163 -0.133949 24 8 0 2.744859 -3.400161 -0.185474 25 1 0 2.097785 -2.656596 -0.156341 26 6 0 -2.503849 0.443500 -0.040593 27 1 0 -3.384483 1.095912 -0.085616 28 7 0 -2.639245 -0.842996 -0.005210 29 6 0 -3.901333 -1.457180 -0.109037 30 6 0 -4.973383 -0.956837 -0.863640 31 6 0 -4.049198 -2.693167 0.560678 32 6 0 -6.175861 -1.654495 -0.935331 33 6 0 -5.257408 -3.389558 0.488014 34 6 0 -6.314310 -2.869239 -0.255105 35 1 0 -4.842874 -0.036517 -1.426318 36 1 0 -6.993518 -1.264200 -1.533810 37 1 0 -5.344978 -4.331845 1.019299 38 1 0 -7.248960 -3.420128 -0.312054 39 6 0 -0.029778 4.784918 0.098495 40 6 0 1.384513 5.394696 0.133981 41 1 0 1.967448 5.130111 -0.755759 42 1 0 1.312245 6.487337 0.166239 43 1 0 1.945336 5.075678 1.020038 44 6 0 -0.755054 5.323721 -1.157286 45 1 0 -0.792613 6.419596 -1.136233 46 1 0 -0.234705 5.018916 -2.072318 47 1 0 -1.785692 4.958437 -1.221778 48 6 0 -0.785997 5.249064 1.365820 49 1 0 -0.822046 6.344273 1.409700 50 1 0 -1.818380 4.883283 1.382639 51 1 0 -0.289297 4.888531 2.273677 52 8 0 -3.038418 -3.212801 1.303446 53 1 0 -2.291337 -2.589767 1.253467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535912 0.0973349 0.0613092 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17969 -19.17923 -19.15445 -14.36570 -14.33367 Alpha occ. eigenvalues -- -10.27410 -10.26174 -10.25514 -10.23814 -10.23588 Alpha occ. eigenvalues -- -10.22988 -10.21629 -10.21530 -10.21224 -10.20970 Alpha occ. eigenvalues -- -10.20959 -10.20892 -10.20479 -10.20115 -10.19719 Alpha occ. eigenvalues -- -10.19171 -10.19032 -10.18760 -10.18626 -10.18509 Alpha occ. eigenvalues -- -10.18474 -10.18453 -10.17928 -10.17661 -1.07050 Alpha occ. eigenvalues -- -1.06415 -1.04342 -0.95454 -0.92867 -0.87605 Alpha occ. eigenvalues -- -0.85092 -0.83576 -0.82431 -0.79457 -0.75811 Alpha occ. eigenvalues -- -0.74770 -0.73829 -0.73434 -0.72531 -0.69788 Alpha occ. eigenvalues -- -0.69392 -0.67450 -0.65993 -0.63520 -0.62072 Alpha occ. eigenvalues -- -0.60960 -0.60044 -0.59085 -0.58069 -0.55786 Alpha occ. eigenvalues -- -0.54689 -0.53683 -0.53104 -0.51709 -0.49988 Alpha occ. eigenvalues -- -0.49731 -0.48390 -0.48173 -0.46445 -0.45910 Alpha occ. eigenvalues -- -0.45640 -0.44954 -0.44390 -0.44069 -0.43811 Alpha occ. eigenvalues -- -0.43457 -0.43138 -0.42663 -0.41690 -0.41555 Alpha occ. eigenvalues -- -0.40742 -0.40137 -0.39661 -0.39390 -0.38752 Alpha occ. eigenvalues -- -0.38451 -0.37917 -0.37597 -0.37519 -0.36936 Alpha occ. eigenvalues -- -0.36496 -0.35741 -0.34991 -0.34740 -0.33869 Alpha occ. eigenvalues -- -0.33732 -0.33195 -0.32885 -0.32760 -0.31905 Alpha occ. eigenvalues -- -0.30031 -0.27908 -0.25539 -0.25114 -0.23877 Alpha occ. eigenvalues -- -0.22626 -0.21476 -0.19822 Alpha virt. eigenvalues -- -0.07740 -0.05794 -0.00030 0.00766 0.01029 Alpha virt. eigenvalues -- 0.02350 0.03679 0.06498 0.06650 0.07734 Alpha virt. eigenvalues -- 0.09296 0.09747 0.09910 0.11046 0.11897 Alpha virt. eigenvalues -- 0.12388 0.13299 0.14015 0.14251 0.14975 Alpha virt. eigenvalues -- 0.15116 0.15945 0.16045 0.16261 0.16754 Alpha virt. eigenvalues -- 0.16854 0.17730 0.18433 0.18544 0.18998 Alpha virt. eigenvalues -- 0.19231 0.19552 0.20218 0.20624 0.21187 Alpha virt. eigenvalues -- 0.21363 0.21746 0.22168 0.24843 0.25219 Alpha virt. eigenvalues -- 0.25381 0.25908 0.26177 0.27595 0.28339 Alpha virt. eigenvalues -- 0.29626 0.30804 0.31265 0.31949 0.33217 Alpha virt. eigenvalues -- 0.33824 0.34037 0.34569 0.35692 0.36190 Alpha virt. eigenvalues -- 0.38201 0.38601 0.40900 0.43838 0.46014 Alpha virt. eigenvalues -- 0.46873 0.48172 0.48432 0.48989 0.49199 Alpha virt. eigenvalues -- 0.50166 0.50406 0.51058 0.51680 0.51862 Alpha virt. eigenvalues -- 0.52164 0.53034 0.53474 0.53778 0.54106 Alpha virt. eigenvalues -- 0.54618 0.54905 0.55499 0.55961 0.56915 Alpha virt. eigenvalues -- 0.56995 0.57955 0.58481 0.59433 0.59635 Alpha virt. eigenvalues -- 0.59978 0.60316 0.60425 0.60666 0.60937 Alpha virt. eigenvalues -- 0.61062 0.61292 0.61641 0.62090 0.62204 Alpha virt. eigenvalues -- 0.62559 0.62742 0.63198 0.63941 0.64373 Alpha virt. eigenvalues -- 0.65452 0.66540 0.66745 0.67262 0.67939 Alpha virt. eigenvalues -- 0.68374 0.69094 0.69457 0.70982 0.71419 Alpha virt. eigenvalues -- 0.73025 0.73762 0.74804 0.75056 0.76772 Alpha virt. eigenvalues -- 0.77177 0.78489 0.79434 0.79750 0.80275 Alpha virt. eigenvalues -- 0.80678 0.81930 0.82384 0.83065 0.83449 Alpha virt. eigenvalues -- 0.83589 0.84101 0.84302 0.84723 0.84906 Alpha virt. eigenvalues -- 0.85970 0.86700 0.87045 0.87762 0.88509 Alpha virt. eigenvalues -- 0.89181 0.89913 0.90404 0.90663 0.91144 Alpha virt. eigenvalues -- 0.91781 0.91827 0.91938 0.92760 0.93397 Alpha virt. eigenvalues -- 0.93663 0.93955 0.94488 0.95185 0.96872 Alpha virt. eigenvalues -- 0.97217 0.98036 0.98849 0.99225 0.99416 Alpha virt. eigenvalues -- 0.99728 0.99938 1.00278 1.01150 1.01478 Alpha virt. eigenvalues -- 1.02251 1.04527 1.05012 1.05661 1.07776 Alpha virt. eigenvalues -- 1.08297 1.09763 1.10071 1.11653 1.13042 Alpha virt. eigenvalues -- 1.13463 1.13729 1.15046 1.15912 1.16908 Alpha virt. eigenvalues -- 1.19205 1.19711 1.21686 1.22056 1.23522 Alpha virt. eigenvalues -- 1.24708 1.24853 1.26646 1.27006 1.28573 Alpha virt. eigenvalues -- 1.29381 1.29568 1.30732 1.31798 1.32470 Alpha virt. eigenvalues -- 1.33179 1.35232 1.36530 1.37878 1.38105 Alpha virt. eigenvalues -- 1.39241 1.40216 1.40463 1.41597 1.43383 Alpha virt. eigenvalues -- 1.43909 1.45232 1.45293 1.45584 1.46555 Alpha virt. eigenvalues -- 1.46948 1.47623 1.47894 1.48226 1.49801 Alpha virt. eigenvalues -- 1.50599 1.50736 1.51214 1.53608 1.57032 Alpha virt. eigenvalues -- 1.58328 1.60060 1.62943 1.64010 1.66370 Alpha virt. eigenvalues -- 1.68633 1.70318 1.71421 1.71432 1.71935 Alpha virt. eigenvalues -- 1.72558 1.73636 1.74299 1.75627 1.76146 Alpha virt. eigenvalues -- 1.76734 1.78275 1.78761 1.79464 1.80597 Alpha virt. eigenvalues -- 1.80888 1.81763 1.82478 1.83425 1.84332 Alpha virt. eigenvalues -- 1.85468 1.85580 1.85828 1.87744 1.89209 Alpha virt. eigenvalues -- 1.89746 1.91466 1.92029 1.92298 1.92695 Alpha virt. eigenvalues -- 1.93141 1.93809 1.94581 1.94982 1.95951 Alpha virt. eigenvalues -- 1.96457 1.97891 1.98976 1.99386 2.01075 Alpha virt. eigenvalues -- 2.02727 2.03691 2.05348 2.06559 2.07154 Alpha virt. eigenvalues -- 2.08398 2.10055 2.11165 2.11282 2.11886 Alpha virt. eigenvalues -- 2.12692 2.13793 2.15211 2.16224 2.17092 Alpha virt. eigenvalues -- 2.19953 2.22057 2.22402 2.23520 2.23763 Alpha virt. eigenvalues -- 2.23929 2.24794 2.25600 2.26064 2.27203 Alpha virt. eigenvalues -- 2.27269 2.27801 2.28518 2.29189 2.29271 Alpha virt. eigenvalues -- 2.30547 2.30913 2.31506 2.31686 2.31856 Alpha virt. eigenvalues -- 2.33402 2.34935 2.36789 2.38859 2.43356 Alpha virt. eigenvalues -- 2.44641 2.45268 2.46007 2.46848 2.48470 Alpha virt. eigenvalues -- 2.49066 2.51327 2.52210 2.54385 2.55827 Alpha virt. eigenvalues -- 2.56002 2.56858 2.58558 2.58904 2.59875 Alpha virt. eigenvalues -- 2.61101 2.63176 2.64017 2.65195 2.66096 Alpha virt. eigenvalues -- 2.67366 2.69619 2.70081 2.70243 2.70805 Alpha virt. eigenvalues -- 2.71848 2.72215 2.74490 2.75118 2.77119 Alpha virt. eigenvalues -- 2.78280 2.80587 2.83148 2.84651 2.84954 Alpha virt. eigenvalues -- 2.88329 2.89341 2.92871 2.94554 2.96666 Alpha virt. eigenvalues -- 2.98709 2.99089 3.03676 3.06204 3.14969 Alpha virt. eigenvalues -- 3.23370 3.27625 3.32221 3.42316 3.44125 Alpha virt. eigenvalues -- 3.46312 3.96614 4.01423 4.05446 4.06990 Alpha virt. eigenvalues -- 4.08314 4.09394 4.11786 4.13186 4.13788 Alpha virt. eigenvalues -- 4.14322 4.16786 4.18569 4.20789 4.23513 Alpha virt. eigenvalues -- 4.27124 4.29528 4.29562 4.31601 4.36098 Alpha virt. eigenvalues -- 4.37998 4.41235 4.45394 4.47528 4.47831 Alpha virt. eigenvalues -- 4.52216 4.68669 4.80467 4.83715 4.88709 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.188446 2 C -0.274958 3 C -0.293232 4 C 0.105020 5 C 0.164584 6 C 0.241646 7 H 0.134299 8 H 0.137193 9 O -0.637079 10 H 0.442341 11 C 0.027345 12 H 0.122860 13 N -0.538375 14 C 0.283312 15 C 0.311423 16 C -0.160146 17 C -0.170021 18 C -0.152122 19 C -0.129327 20 H 0.129638 21 H 0.138132 22 H 0.123972 23 H 0.129261 24 O -0.654724 25 H 0.437438 26 C 0.102573 27 H 0.147412 28 N -0.639433 29 C 0.271200 30 C -0.165401 31 C 0.305574 32 C -0.148656 33 C -0.167310 34 C -0.128740 35 H 0.133768 36 H 0.131080 37 H 0.146124 38 H 0.135250 39 C 0.015680 40 C -0.459114 41 H 0.147447 42 H 0.146485 43 H 0.147581 44 C -0.439421 45 H 0.143031 46 H 0.149925 47 H 0.140466 48 C -0.439730 49 H 0.142922 50 H 0.141194 51 H 0.150188 52 O -0.639563 53 H 0.422542 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188446 2 C -0.140660 3 C -0.156039 4 C 0.105020 5 C 0.164584 6 C 0.241646 7 H 0.000000 8 H 0.000000 9 O -0.194739 10 H 0.000000 11 C 0.150205 12 H 0.000000 13 N -0.538375 14 C 0.283312 15 C 0.311423 16 C -0.030508 17 C -0.031890 18 C -0.028150 19 C -0.000066 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 O -0.217287 25 H 0.000000 26 C 0.249985 27 H 0.000000 28 N -0.639433 29 C 0.271200 30 C -0.031633 31 C 0.305574 32 C -0.017576 33 C -0.021185 34 C 0.006510 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 C 0.015680 40 C -0.017601 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 C -0.005999 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 C -0.005426 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 O -0.217021 53 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 16677.6868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9347 Y= 5.5464 Z= -0.3712 Tot= 5.8859 1\1\GINC-DL08\FOpt\RB3LYP\6-31G(d)\C24H24N2O3\LEVCHENK\09-Nov-2015\0\\ #T B3LYP/6-31G(d) opt\\T-Bu-DFF_OAF geometry-1\\0,1\C,-4.3741186826,-6 .7735922339,-3.5053969788\C,-5.6789180816,-6.4269607575,-3.1511815896\ C,-3.5243300755,-5.7139967853,-3.8406759494\C,-6.1328870128,-5.0975212 495,-3.1326849454\C,-3.9091925142,-4.3609803513,-3.8355651511\C,-5.242 7427004,-4.0401849003,-3.4758919746\H,-6.3912837587,-7.2018415752,-2.8 77786213\H,-2.4981084749,-5.9242724286,-4.1244275806\O,-5.6549931883,- 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,-11.2814222004,-3.8421623528,-0.891734706\C,-11.3623391795,-2.0717572 779,-2.5467366413\C,-11.9675161294,-2.8005918438,-1.5256781183\H,-9.42 92908141,-4.933386182,-0.7708450631\H,-11.7472156662,-4.3919269188,-0. 0794143467\H,-11.8774187744,-1.2583219671,-3.0475894662\H,-12.97759278 11,-2.5477341999,-1.2156756846\C,-3.9318540802,-8.2486853738,-3.513864 7193\C,-2.4600922646,-8.4134739605,-3.9382138467\H,-1.7761456159,-7.89 70213908,-3.2548767805\H,-2.1925802849,-9.4757803184,-3.9298127706\H,- 2.2822393233,-8.0373316255,-4.9522532596\C,-4.0933321843,-8.8435240022 ,-2.0949172567\H,-3.7901835818,-9.8974737591,-2.0855548308\H,-3.472393 7836,-8.3047336701,-1.3702852881\H,-5.1309003651,-8.7944986653,-1.7472 755744\C,-4.8111336642,-9.0452886968,-4.5066902168\H,-4.5128430098,-10 .1005425259,-4.5196544942\H,-5.8719190369,-9.004798117,-4.2365263085\H ,-4.7105309832,-8.6509496113,-5.5241757782\O,-9.4978929798,-1.66898908 4,-3.9544680871\H,-8.608127752,-2.0346205831,-4.1075382308\\Version=IA 32L-G03RevD.01\State=1-A\HF=-1264.1802083\RMSD=4.874e-09\RMSF=4.101e-0 6\Thermal=0.\Dipole=0.0270594,-2.2818695,0.3934114\PG=C01 [X(C24H24N2O 3)]\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 10 hours 49 minutes 10.6 seconds. File lengths (MBytes): RWF= 156 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 03 at Mon Nov 9 18:31:30 2015. TIME CULCULATION: 5 h 26 m 31 s TIME CULCULATION IN SECONDS: 19591