Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32387.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------------------- L_arginine_L_glutamate_163138 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3036 -0.5001 -0.167 C 1.2457 -0.5824 -0.1391 C -0.7956 0.9655 -0.214 C 1.866 -2.0076 -0.1039 N -2.1779 1.0704 -0.0972 C 3.3204 -2.0456 -0.1233 N 1.369 -2.7348 1.0754 C -2.9133 2.1224 -0.1031 O 3.9105 -3.1172 -0.1663 O 4.0187 -1.0357 -0.1077 N -4.1708 1.967 0.0635 N -2.4559 3.3142 -0.2557 C 12.037 -0.1055 -0.1811 C 13.5883 -0.2 -0.1575 C 11.4119 1.3154 -0.1973 C 14.1064 -1.5608 -0.176 N 14.1024 0.5205 1.0185 C 9.9611 1.3487 -0.1996 O 15.3115 -1.7663 -0.2096 O 13.3779 -2.5508 -0.1693 O 9.376 2.4221 -0.2022 O 9.2737 0.3308 -0.1937 H -0.6843 -1.0376 -1.0401 H -0.71 -0.9852 0.7249 H 1.6237 -0.0672 -1.0278 H 1.6039 -0.029 0.7346 H -0.3464 1.5177 0.6171 H -0.4675 1.4244 -1.1511 H 1.5111 -2.545 -0.9876 H 1.7747 -3.6729 1.0641 H 1.7221 -2.2585 1.9082 H 4.8976 -1.0822 -0.1282 H -4.539 1.1076 0.097 H -4.7283 2.712 0.159 H -3.0214 4.055 -0.1835 H -1.5495 3.4448 -0.4484 H 11.6801 -0.6333 -1.0717 H 11.6502 -0.637 0.6945 H 13.9713 0.314 -1.0438 H 11.7753 1.8476 -1.0807 H 11.7564 1.8646 0.6829 H 15.1229 0.465 1.0115 H 13.7717 0.031 1.8528 H 13.7014 -3.3688 -0.1885 H 8.3949 0.3629 -0.1892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5517 estimate D2E/DX2 ! ! R2 R(1,3) 1.5467 estimate D2E/DX2 ! ! R3 R(1,23) 1.0937 estimate D2E/DX2 ! ! R4 R(1,24) 1.0936 estimate D2E/DX2 ! ! R5 R(2,4) 1.5547 estimate D2E/DX2 ! ! R6 R(2,25) 1.0946 estimate D2E/DX2 ! ! R7 R(2,26) 1.0945 estimate D2E/DX2 ! ! R8 R(3,5) 1.3912 estimate D2E/DX2 ! ! R9 R(3,27) 1.0943 estimate D2E/DX2 ! ! R10 R(3,28) 1.0938 estimate D2E/DX2 ! ! R11 R(4,6) 1.455 estimate D2E/DX2 ! ! R12 R(4,7) 1.4719 estimate D2E/DX2 ! ! R13 R(4,29) 1.0935 estimate D2E/DX2 ! ! R14 R(5,8) 1.2836 estimate D2E/DX2 ! ! R15 R(6,9) 1.2241 estimate D2E/DX2 ! ! R16 R(6,10) 1.2279 estimate D2E/DX2 ! ! R17 R(7,30) 1.0221 estimate D2E/DX2 ! ! R18 R(7,31) 1.0223 estimate D2E/DX2 ! ! R19 R(8,11) 1.278 estimate D2E/DX2 ! ! R20 R(8,12) 1.2856 estimate D2E/DX2 ! ! R21 R(10,32) 0.8804 estimate D2E/DX2 ! ! R22 R(10,45) 4.595 estimate D2E/DX2 ! ! R23 R(11,33) 0.9356 estimate D2E/DX2 ! ! R24 R(11,34) 0.9354 estimate D2E/DX2 ! ! R25 R(12,35) 0.9348 estimate D2E/DX2 ! ! R26 R(12,36) 0.9358 estimate D2E/DX2 ! ! R27 R(13,14) 1.5544 estimate D2E/DX2 ! ! R28 R(13,15) 1.5524 estimate D2E/DX2 ! ! R29 R(13,37) 1.095 estimate D2E/DX2 ! ! R30 R(13,38) 1.0949 estimate D2E/DX2 ! ! R31 R(14,16) 1.4562 estimate D2E/DX2 ! ! R32 R(14,17) 1.4719 estimate D2E/DX2 ! ! R33 R(14,39) 1.0938 estimate D2E/DX2 ! ! R34 R(15,18) 1.4512 estimate D2E/DX2 ! ! R35 R(15,40) 1.0935 estimate D2E/DX2 ! ! R36 R(15,41) 1.0932 estimate D2E/DX2 ! ! R37 R(16,19) 1.223 estimate D2E/DX2 ! ! R38 R(16,20) 1.2292 estimate D2E/DX2 ! ! R39 R(17,42) 1.022 estimate D2E/DX2 ! ! R40 R(17,43) 1.0223 estimate D2E/DX2 ! ! R41 R(18,21) 1.2225 estimate D2E/DX2 ! ! R42 R(18,22) 1.2283 estimate D2E/DX2 ! ! R43 R(20,44) 0.8799 estimate D2E/DX2 ! ! R44 R(22,32) 4.599 estimate D2E/DX2 ! ! R45 R(22,45) 0.8794 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.6171 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.6231 estimate D2E/DX2 ! ! A3 A(2,1,24) 109.4414 estimate D2E/DX2 ! ! A4 A(3,1,23) 109.3117 estimate D2E/DX2 ! ! A5 A(3,1,24) 109.0804 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.6809 estimate D2E/DX2 ! ! A7 A(1,2,4) 116.5753 estimate D2E/DX2 ! ! A8 A(1,2,25) 107.7723 estimate D2E/DX2 ! ! A9 A(1,2,26) 108.3184 estimate D2E/DX2 ! ! A10 A(4,2,25) 108.1839 estimate D2E/DX2 ! ! A11 A(4,2,26) 108.3517 estimate D2E/DX2 ! ! A12 A(25,2,26) 107.2844 estimate D2E/DX2 ! ! A13 A(1,3,5) 112.6416 estimate D2E/DX2 ! ! A14 A(1,3,27) 108.936 estimate D2E/DX2 ! ! A15 A(1,3,28) 109.1575 estimate D2E/DX2 ! ! A16 A(5,3,27) 107.8221 estimate D2E/DX2 ! ! A17 A(5,3,28) 109.7759 estimate D2E/DX2 ! ! A18 A(27,3,28) 108.4117 estimate D2E/DX2 ! ! A19 A(2,4,6) 114.9888 estimate D2E/DX2 ! ! A20 A(2,4,7) 109.6521 estimate D2E/DX2 ! ! A21 A(2,4,29) 107.6214 estimate D2E/DX2 ! ! A22 A(6,4,7) 109.59 estimate D2E/DX2 ! ! A23 A(6,4,29) 107.5064 estimate D2E/DX2 ! ! A24 A(7,4,29) 107.1635 estimate D2E/DX2 ! ! A25 A(3,5,8) 129.1009 estimate D2E/DX2 ! ! A26 A(4,6,9) 120.3444 estimate D2E/DX2 ! ! A27 A(4,6,10) 123.1475 estimate D2E/DX2 ! ! A28 A(9,6,10) 116.5062 estimate D2E/DX2 ! ! A29 A(4,7,30) 108.0925 estimate D2E/DX2 ! ! A30 A(4,7,31) 107.8108 estimate D2E/DX2 ! ! A31 A(30,7,31) 107.4287 estimate D2E/DX2 ! ! A32 A(5,8,11) 117.6129 estimate D2E/DX2 ! ! A33 A(5,8,12) 123.8122 estimate D2E/DX2 ! ! A34 A(11,8,12) 118.5726 estimate D2E/DX2 ! ! A35 A(6,10,32) 121.6013 estimate D2E/DX2 ! ! A36 A(6,10,45) 142.3467 estimate D2E/DX2 ! ! A37 A(32,10,45) 20.75 estimate D2E/DX2 ! ! A38 A(8,11,33) 120.2403 estimate D2E/DX2 ! ! A39 A(8,11,34) 120.1935 estimate D2E/DX2 ! ! A40 A(33,11,34) 119.5646 estimate D2E/DX2 ! ! A41 A(8,12,35) 120.6805 estimate D2E/DX2 ! ! A42 A(8,12,36) 119.8944 estimate D2E/DX2 ! ! A43 A(35,12,36) 119.423 estimate D2E/DX2 ! ! A44 A(14,13,15) 117.2374 estimate D2E/DX2 ! ! A45 A(14,13,37) 107.9585 estimate D2E/DX2 ! ! A46 A(14,13,38) 108.1152 estimate D2E/DX2 ! ! A47 A(15,13,37) 107.5438 estimate D2E/DX2 ! ! A48 A(15,13,38) 108.0838 estimate D2E/DX2 ! ! A49 A(37,13,38) 107.5353 estimate D2E/DX2 ! ! A50 A(13,14,16) 114.3122 estimate D2E/DX2 ! ! A51 A(13,14,17) 109.3275 estimate D2E/DX2 ! ! A52 A(13,14,39) 107.9744 estimate D2E/DX2 ! ! A53 A(16,14,17) 110.0794 estimate D2E/DX2 ! ! A54 A(16,14,39) 107.7134 estimate D2E/DX2 ! ! A55 A(17,14,39) 107.162 estimate D2E/DX2 ! ! A56 A(13,15,18) 115.0607 estimate D2E/DX2 ! ! A57 A(13,15,40) 108.6681 estimate D2E/DX2 ! ! A58 A(13,15,41) 108.9372 estimate D2E/DX2 ! ! A59 A(18,15,40) 108.6507 estimate D2E/DX2 ! ! A60 A(18,15,41) 107.7461 estimate D2E/DX2 ! ! A61 A(40,15,41) 107.5321 estimate D2E/DX2 ! ! A62 A(14,16,19) 120.5285 estimate D2E/DX2 ! ! A63 A(14,16,20) 122.8005 estimate D2E/DX2 ! ! A64 A(19,16,20) 116.6688 estimate D2E/DX2 ! ! A65 A(14,17,42) 108.4638 estimate D2E/DX2 ! ! A66 A(14,17,43) 107.7391 estimate D2E/DX2 ! ! A67 A(42,17,43) 107.6138 estimate D2E/DX2 ! ! A68 A(15,18,21) 119.9094 estimate D2E/DX2 ! ! A69 A(15,18,22) 122.7158 estimate D2E/DX2 ! ! A70 A(21,18,22) 117.3742 estimate D2E/DX2 ! ! A71 A(16,20,44) 122.0574 estimate D2E/DX2 ! ! A72 A(18,22,32) 141.9245 estimate D2E/DX2 ! ! A73 A(18,22,45) 121.9405 estimate D2E/DX2 ! ! A74 A(32,22,45) 19.9925 estimate D2E/DX2 ! ! A75 A(10,32,22) 159.0741 estimate D2E/DX2 ! ! A76 A(10,45,22) 160.1728 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.4704 estimate D2E/DX2 ! ! D2 D(3,1,2,25) -57.6837 estimate D2E/DX2 ! ! D3 D(3,1,2,26) 58.0876 estimate D2E/DX2 ! ! D4 D(23,1,2,4) -58.2088 estimate D2E/DX2 ! ! D5 D(23,1,2,25) 63.5779 estimate D2E/DX2 ! ! D6 D(23,1,2,26) 179.3492 estimate D2E/DX2 ! ! D7 D(24,1,2,4) 59.6818 estimate D2E/DX2 ! ! D8 D(24,1,2,25) -178.5315 estimate D2E/DX2 ! ! D9 D(24,1,2,26) -62.7602 estimate D2E/DX2 ! ! D10 D(2,1,3,5) -173.6299 estimate D2E/DX2 ! ! D11 D(2,1,3,27) -54.0461 estimate D2E/DX2 ! ! D12 D(2,1,3,28) 64.1621 estimate D2E/DX2 ! ! D13 D(23,1,3,5) 64.9278 estimate D2E/DX2 ! ! D14 D(23,1,3,27) -175.4884 estimate D2E/DX2 ! ! D15 D(23,1,3,28) -57.2802 estimate D2E/DX2 ! ! D16 D(24,1,3,5) -52.5718 estimate D2E/DX2 ! ! D17 D(24,1,3,27) 67.012 estimate D2E/DX2 ! ! D18 D(24,1,3,28) -174.7798 estimate D2E/DX2 ! ! D19 D(1,2,4,6) 178.0489 estimate D2E/DX2 ! ! D20 D(1,2,4,7) -57.9484 estimate D2E/DX2 ! ! D21 D(1,2,4,29) 58.2963 estimate D2E/DX2 ! ! D22 D(25,2,4,6) 56.4787 estimate D2E/DX2 ! ! D23 D(25,2,4,7) -179.5186 estimate D2E/DX2 ! ! D24 D(25,2,4,29) -63.2739 estimate D2E/DX2 ! ! D25 D(26,2,4,6) -59.5263 estimate D2E/DX2 ! ! D26 D(26,2,4,7) 64.4763 estimate D2E/DX2 ! ! D27 D(26,2,4,29) -179.279 estimate D2E/DX2 ! ! D28 D(1,3,5,8) -179.642 estimate D2E/DX2 ! ! D29 D(27,3,5,8) 60.1308 estimate D2E/DX2 ! ! D30 D(28,3,5,8) -57.7833 estimate D2E/DX2 ! ! D31 D(2,4,6,9) -176.3268 estimate D2E/DX2 ! ! D32 D(2,4,6,10) 3.1562 estimate D2E/DX2 ! ! D33 D(7,4,6,9) 59.6377 estimate D2E/DX2 ! ! D34 D(7,4,6,10) -120.8792 estimate D2E/DX2 ! ! D35 D(29,4,6,9) -56.5106 estimate D2E/DX2 ! ! D36 D(29,4,6,10) 122.9725 estimate D2E/DX2 ! ! D37 D(2,4,7,30) 178.7888 estimate D2E/DX2 ! ! D38 D(2,4,7,31) -65.3672 estimate D2E/DX2 ! ! D39 D(6,4,7,30) -54.1103 estimate D2E/DX2 ! ! D40 D(6,4,7,31) 61.7337 estimate D2E/DX2 ! ! D41 D(29,4,7,30) 62.255 estimate D2E/DX2 ! ! D42 D(29,4,7,31) 178.099 estimate D2E/DX2 ! ! D43 D(3,5,8,11) -177.8268 estimate D2E/DX2 ! ! D44 D(3,5,8,12) 1.6089 estimate D2E/DX2 ! ! D45 D(4,6,10,32) -179.3732 estimate D2E/DX2 ! ! D46 D(4,6,10,45) -178.78 estimate D2E/DX2 ! ! D47 D(9,6,10,32) 0.1283 estimate D2E/DX2 ! ! D48 D(9,6,10,45) 0.7215 estimate D2E/DX2 ! ! D49 D(5,8,11,33) -6.2411 estimate D2E/DX2 ! ! D50 D(5,8,11,34) 173.3123 estimate D2E/DX2 ! ! D51 D(12,8,11,33) 174.2928 estimate D2E/DX2 ! ! D52 D(12,8,11,34) -6.1537 estimate D2E/DX2 ! ! D53 D(5,8,12,35) -174.9854 estimate D2E/DX2 ! ! D54 D(5,8,12,36) 5.5442 estimate D2E/DX2 ! ! D55 D(11,8,12,35) 4.4452 estimate D2E/DX2 ! ! D56 D(11,8,12,36) -175.0252 estimate D2E/DX2 ! ! D57 D(6,10,32,22) 179.5286 estimate D2E/DX2 ! ! D58 D(45,10,32,22) 0.5515 estimate D2E/DX2 ! ! D59 D(6,10,45,22) -4.4647 estimate D2E/DX2 ! ! D60 D(32,10,45,22) -3.0385 estimate D2E/DX2 ! ! D61 D(15,13,14,16) -178.5833 estimate D2E/DX2 ! ! D62 D(15,13,14,17) 57.5209 estimate D2E/DX2 ! ! D63 D(15,13,14,39) -58.7445 estimate D2E/DX2 ! ! D64 D(37,13,14,16) -57.034 estimate D2E/DX2 ! ! D65 D(37,13,14,17) 179.0702 estimate D2E/DX2 ! ! D66 D(37,13,14,39) 62.8048 estimate D2E/DX2 ! ! D67 D(38,13,14,16) 59.0236 estimate D2E/DX2 ! ! D68 D(38,13,14,17) -64.8722 estimate D2E/DX2 ! ! D69 D(38,13,14,39) 178.8624 estimate D2E/DX2 ! ! D70 D(14,13,15,18) -179.15 estimate D2E/DX2 ! ! D71 D(14,13,15,40) 58.8027 estimate D2E/DX2 ! ! D72 D(14,13,15,41) -58.0748 estimate D2E/DX2 ! ! D73 D(37,13,15,18) 59.0854 estimate D2E/DX2 ! ! D74 D(37,13,15,40) -62.962 estimate D2E/DX2 ! ! D75 D(37,13,15,41) -179.8394 estimate D2E/DX2 ! ! D76 D(38,13,15,18) -56.7407 estimate D2E/DX2 ! ! D77 D(38,13,15,40) -178.7881 estimate D2E/DX2 ! ! D78 D(38,13,15,41) 64.3345 estimate D2E/DX2 ! ! D79 D(13,14,16,19) 177.3179 estimate D2E/DX2 ! ! D80 D(13,14,16,20) -2.1244 estimate D2E/DX2 ! ! D81 D(17,14,16,19) -59.1902 estimate D2E/DX2 ! ! D82 D(17,14,16,20) 121.3676 estimate D2E/DX2 ! ! D83 D(39,14,16,19) 57.3329 estimate D2E/DX2 ! ! D84 D(39,14,16,20) -122.1093 estimate D2E/DX2 ! ! D85 D(13,14,17,42) -178.95 estimate D2E/DX2 ! ! D86 D(13,14,17,43) 64.8339 estimate D2E/DX2 ! ! D87 D(16,14,17,42) 54.6983 estimate D2E/DX2 ! ! D88 D(16,14,17,43) -61.5177 estimate D2E/DX2 ! ! D89 D(39,14,17,42) -62.1693 estimate D2E/DX2 ! ! D90 D(39,14,17,43) -178.3853 estimate D2E/DX2 ! ! D91 D(13,15,18,21) 179.4707 estimate D2E/DX2 ! ! D92 D(13,15,18,22) -0.2321 estimate D2E/DX2 ! ! D93 D(40,15,18,21) -58.4725 estimate D2E/DX2 ! ! D94 D(40,15,18,22) 121.8246 estimate D2E/DX2 ! ! D95 D(41,15,18,21) 57.7486 estimate D2E/DX2 ! ! D96 D(41,15,18,22) -121.9543 estimate D2E/DX2 ! ! D97 D(14,16,20,44) 179.3962 estimate D2E/DX2 ! ! D98 D(19,16,20,44) -0.0662 estimate D2E/DX2 ! ! D99 D(15,18,22,32) 178.7433 estimate D2E/DX2 ! ! D100 D(15,18,22,45) 179.5413 estimate D2E/DX2 ! ! D101 D(21,18,22,32) -0.9667 estimate D2E/DX2 ! ! D102 D(21,18,22,45) -0.1686 estimate D2E/DX2 ! ! D103 D(18,22,32,10) -1.0064 estimate D2E/DX2 ! ! D104 D(45,22,32,10) -2.9875 estimate D2E/DX2 ! ! D105 D(18,22,45,10) -177.958 estimate D2E/DX2 ! ! D106 D(32,22,45,10) 0.6025 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 237 maximum allowed number of steps= 270. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551735 0.000000 3 C 1.546692 2.562910 0.000000 4 C 2.642669 1.554737 3.991937 0.000000 5 N 2.446292 3.801913 1.391186 5.082052 0.000000 6 C 3.940032 2.538815 5.100628 1.455026 6.319924 7 N 3.055329 2.474478 4.476636 1.471930 5.332451 8 C 3.700287 4.961302 2.415651 6.316535 1.283570 9 O 4.960630 3.677922 6.230417 2.327034 7.389816 10 O 4.355762 2.809981 5.214747 2.361932 6.544740 11 N 4.592924 5.989905 3.531570 7.229690 2.191202 12 N 4.380542 5.375772 2.876582 6.857362 2.266505 13 C 12.346915 10.801914 12.877257 10.347617 14.263701 14 C 13.895144 12.348536 14.431152 11.860970 15.817415 15 C 11.855374 10.341985 12.212525 10.108178 13.592377 16 C 14.448988 12.897916 15.114670 12.248764 16.495692 17 N 14.490682 12.955739 14.955517 12.545141 16.327748 18 C 10.429918 8.926982 10.763533 8.763821 12.142622 19 O 15.666411 14.115712 16.337118 13.448080 17.718313 20 O 13.834335 12.290882 14.603235 11.524894 15.971888 21 O 10.111140 8.667917 10.275372 8.719633 11.633173 22 O 9.613313 8.079957 10.089304 7.768539 11.475864 23 H 1.093683 2.178051 2.169617 2.884684 2.750194 24 H 1.093603 2.175662 2.166585 2.892747 2.656326 25 H 2.154731 1.094579 2.753498 2.162742 4.075820 26 H 2.161799 1.094491 2.765226 2.164864 4.025243 27 H 2.165216 2.741722 1.094273 4.224014 2.016109 28 H 2.167721 2.826030 1.093799 4.280242 2.039973 29 H 2.854494 2.154574 4.271175 1.093471 5.241436 30 H 3.987681 3.358381 5.454790 2.036120 6.282560 31 H 3.391443 2.688439 4.608332 2.032782 5.505743 32 H 5.233816 3.685959 6.050865 3.169788 7.395766 33 H 4.537952 6.031136 3.758984 7.125227 2.369365 34 H 5.477393 6.828661 4.319204 8.113478 3.043851 35 H 5.304304 6.302031 3.807903 7.787691 3.102705 36 H 4.146527 4.911939 2.601968 6.443057 2.481129 37 H 12.018539 10.476117 12.606939 9.957002 13.996300 38 H 11.985585 10.437983 12.581388 9.911940 13.955585 39 H 14.324954 12.789172 14.804538 12.361696 16.194593 40 H 12.338816 10.847303 12.631579 10.677590 14.009393 41 H 12.318999 10.823045 12.616082 10.650493 13.978699 42 H 15.501522 13.964154 15.973446 13.531566 17.346856 43 H 14.229397 12.698213 14.742835 12.236432 16.101944 44 H 14.295801 12.763657 15.131088 11.913720 16.488390 45 H 8.741234 7.211599 9.210268 6.946444 10.596845 6 7 8 9 10 6 C 0.000000 7 N 2.391619 0.000000 8 C 7.498776 6.581743 0.000000 9 O 1.224089 2.854342 8.603583 0.000000 10 O 1.227911 3.362674 7.617496 2.085134 0.000000 11 N 8.500231 7.336229 1.277971 9.550356 8.724301 12 N 7.881030 7.279566 1.285647 9.049969 7.801537 13 C 8.930086 11.058853 15.115591 8.666635 8.072409 14 C 10.432506 12.540197 16.664312 10.107915 9.606150 15 C 8.762087 10.903381 14.348222 8.713203 7.758550 16 C 10.797018 12.852456 17.413830 10.314012 10.101588 17 N 11.141818 13.143047 17.127700 10.886296 10.265042 18 C 7.458283 9.598165 12.897988 7.520315 6.403587 19 O 11.994663 14.035046 18.635361 11.480836 11.316868 20 O 10.070285 12.074635 16.948344 9.484328 9.481242 21 O 7.525746 9.609263 12.293353 7.781826 6.376988 22 O 6.410461 8.572794 12.318320 6.375999 5.430446 23 H 4.230155 3.401745 3.978946 5.118637 4.794537 24 H 4.253001 2.739743 3.898371 5.166109 4.801706 25 H 2.758800 3.406525 5.121893 3.908214 2.742371 26 H 2.783710 2.737275 5.073003 3.958409 2.748486 27 H 5.166306 4.608296 2.733738 6.341704 5.108746 28 H 5.238841 5.062507 2.750899 6.384579 5.221759 29 H 2.066393 2.076580 6.491708 2.599821 3.056185 30 H 2.539136 1.022131 7.544879 2.526723 3.655609 31 H 2.593623 1.022300 6.687641 3.135285 3.291423 32 H 1.848168 4.078083 8.442763 2.262088 0.880368 33 H 8.471208 7.115179 1.926852 9.450519 8.824390 34 H 9.353931 8.227058 1.926279 10.426613 9.519790 35 H 8.799964 8.183021 1.937290 9.974567 8.688152 36 H 7.346163 7.001933 1.930783 8.541137 7.155125 37 H 8.531040 10.739885 14.882856 8.207082 7.732288 38 H 8.487551 10.499949 14.844056 8.172841 7.683897 39 H 10.947909 13.137890 17.007203 10.665966 10.087231 40 H 9.357294 11.573169 14.723661 9.345611 8.332166 41 H 9.333044 11.366909 14.693004 9.332610 8.301132 42 H 12.119814 14.121352 18.146455 11.829509 11.260904 43 H 10.837293 12.731102 16.928932 10.546620 10.005120 44 H 10.465193 12.413198 17.498824 9.794157 9.960149 45 H 5.617452 7.781917 11.444590 5.676395 4.594981 11 12 13 14 15 11 N 0.000000 12 N 2.204023 0.000000 13 C 16.341599 14.891073 0.000000 14 C 17.892187 16.424847 1.554355 0.000000 15 C 15.598498 14.011227 1.552408 2.652308 0.000000 16 C 18.616089 17.265044 2.529889 1.456210 3.941232 17 N 18.355223 16.840595 2.469169 1.471868 3.057585 18 C 14.147866 12.571723 2.534640 3.944214 1.451184 19 O 19.838652 18.479559 3.671705 2.329255 4.970302 20 O 18.122406 16.885346 2.788843 2.360226 4.337447 21 O 13.557046 11.865604 3.670167 4.961943 2.317261 22 O 13.546139 12.103224 2.797560 4.347279 2.354007 23 H 4.732994 4.763613 12.784294 14.324373 12.351720 24 H 4.596746 4.742846 12.809400 14.347005 12.372699 25 H 6.237398 5.354731 10.447736 11.996946 9.920190 26 H 6.146670 5.351603 10.473487 12.018774 9.943476 27 H 3.890293 2.905027 12.514811 14.061521 11.788206 28 H 3.934984 2.885623 12.635031 14.184196 11.918127 29 H 7.331231 7.113578 10.834951 12.330728 10.656130 30 H 8.255825 8.274020 10.935798 12.373944 10.924738 31 H 7.482248 7.293362 10.742334 12.219298 10.540309 32 H 9.569234 8.568463 7.206093 8.735411 6.941856 33 H 0.935554 3.054961 16.622657 18.176182 15.954968 34 H 0.935388 2.387137 17.003801 18.549333 16.204428 35 H 2.396221 0.934766 15.622585 17.146073 14.691009 36 H 3.052400 0.935815 14.045251 15.573124 13.137552 37 H 16.102834 14.699493 1.095043 2.159800 2.152658 38 H 16.046277 14.679813 1.094889 2.161736 2.159620 39 H 18.250872 16.717512 2.159108 1.093807 2.875742 40 H 15.987544 14.330338 2.166187 2.886509 1.093477 41 H 15.939568 14.316836 2.169453 2.885256 1.093185 42 H 19.375282 17.853233 3.357163 2.040535 3.994484 43 H 18.135132 16.690122 2.676671 2.031822 3.379534 44 H 18.653413 17.485004 3.663251 3.170969 5.213791 45 H 12.670194 11.245197 3.672105 5.223913 3.163797 16 17 18 19 20 16 C 0.000000 17 N 2.399720 0.000000 18 C 5.064510 4.395458 0.000000 19 O 1.222958 2.863496 6.191131 0.000000 20 O 1.229169 3.371743 5.184741 2.087073 0.000000 21 O 6.183920 5.238802 1.222512 7.264497 6.383261 22 O 5.189745 4.982144 1.228281 6.391644 5.014845 23 H 14.825155 15.010397 10.941911 16.033913 14.170164 24 H 14.854920 14.891626 10.962398 16.067728 14.202803 25 H 12.600564 12.659016 8.497231 13.817100 12.044356 26 H 12.628860 12.513794 8.521360 13.849477 12.074916 27 H 14.798297 14.488732 10.341185 16.019923 14.336231 28 H 14.908414 14.758258 10.472191 16.125875 14.438187 29 H 12.659736 13.113450 9.337256 13.844230 11.894982 30 H 12.572575 13.021477 9.686617 13.729617 11.722399 31 H 12.577820 12.719522 9.237740 13.762236 11.843104 32 H 9.221352 9.413390 5.617242 10.436663 8.606623 33 H 18.837352 18.673394 14.505137 20.059802 18.288524 34 H 19.316184 18.977267 14.756885 20.537396 18.858402 35 H 18.024949 17.526038 13.261585 19.234954 17.679758 36 H 16.438900 15.990163 11.702540 17.649530 16.088890 37 H 2.747629 3.401136 2.764750 3.900509 2.715448 38 H 2.764796 2.730946 2.755989 3.936729 2.719141 39 H 2.070315 2.076755 4.226699 2.611451 3.053515 40 H 4.227257 3.403414 2.077633 5.130672 4.769161 41 H 4.241883 2.724509 2.065929 5.159334 4.780300 42 H 2.558768 1.022032 5.375116 2.550560 3.678908 43 H 2.600362 1.022267 4.524307 3.139230 3.302977 44 H 1.852848 4.091981 6.020363 2.271756 0.879855 45 H 6.026776 5.836003 1.850646 7.236937 5.772377 21 22 23 24 25 21 O 0.000000 22 O 2.093818 0.000000 23 H 10.671515 10.087154 0.000000 24 H 10.686281 10.111872 1.765965 0.000000 25 H 8.183910 7.705623 2.503735 3.059548 0.000000 26 H 8.203111 7.734147 3.066381 2.503706 1.762925 27 H 9.798686 9.726893 3.064318 2.531469 3.016438 28 H 9.939331 9.849038 2.474018 3.063389 2.571613 29 H 9.335180 8.316157 2.663605 3.209193 2.480683 30 H 9.825085 8.593409 4.173625 3.675938 4.171321 31 H 9.216506 8.255248 3.996727 2.989415 3.664911 32 H 5.686973 4.599034 5.656073 5.672950 3.543716 33 H 13.980152 13.837579 4.555611 4.408550 6.373712 34 H 14.111902 14.207411 5.643694 5.489651 7.034227 35 H 12.504489 12.846760 5.668366 5.618841 6.267562 36 H 10.976023 11.265147 4.603324 4.659001 4.768548 37 H 3.924331 2.736994 12.371049 12.524623 10.072417 38 H 3.915884 2.715380 12.462311 12.365141 10.189293 39 H 5.125345 4.773929 14.717794 14.844419 12.353493 40 H 2.618865 3.057033 12.789357 12.929333 10.330742 41 H 2.600099 3.047092 12.890404 12.788051 10.456097 42 H 6.191136 5.973580 16.010448 15.901759 13.662737 43 H 5.409488 4.950762 14.781296 14.561060 12.485247 44 H 7.227987 5.769887 14.598222 14.635720 12.548937 45 H 2.281015 0.879398 9.225904 9.249441 6.836475 26 27 28 29 30 26 H 0.000000 27 H 2.491938 0.000000 28 H 3.155778 1.774796 0.000000 29 H 3.050384 4.746672 4.438212 0.000000 30 H 3.662752 5.625051 5.993083 2.356081 0.000000 31 H 2.522296 4.495033 5.264733 2.917578 1.647968 32 H 3.564002 5.900380 6.009465 3.787708 4.229162 33 H 6.279619 4.244594 4.270273 7.149934 7.978175 34 H 6.923955 4.564784 4.639902 8.238984 9.158338 35 H 6.238218 3.772861 3.791927 8.046747 9.180388 36 H 4.838461 2.509274 2.397192 6.748015 7.999976 37 H 10.254643 12.333513 12.320902 10.347475 10.579119 38 H 10.064761 12.188812 12.429572 10.453290 10.338220 39 H 12.499318 14.463887 14.481832 12.784116 13.003679 40 H 10.501158 12.244467 12.250315 11.165008 11.622740 41 H 10.327713 12.107949 12.368551 11.278356 11.421189 42 H 13.530856 15.510093 15.768889 14.083238 13.974957 43 H 12.219220 14.249841 14.619159 12.846243 12.580498 44 H 12.583953 14.895219 14.988632 12.244208 11.996152 45 H 6.864741 8.854039 8.977425 7.515320 7.854011 31 32 33 34 35 31 H 0.000000 32 H 3.951507 0.000000 33 H 7.335697 9.689962 0.000000 34 H 8.329059 10.350671 1.616718 0.000000 35 H 8.169228 9.439515 3.327004 2.198741 0.000000 36 H 6.984595 7.884247 3.833676 3.318237 1.615242 37 H 10.520591 6.862508 16.354076 16.791106 15.456492 38 H 10.132596 6.817085 16.293889 16.725963 15.428597 39 H 12.859820 9.226035 18.562393 18.891061 17.420880 40 H 11.263233 7.536162 16.373483 16.572654 14.987325 41 H 10.917348 7.508971 16.323492 16.514778 14.964353 42 H 13.704122 10.404302 19.693643 19.996147 18.534609 43 H 12.265306 9.160416 18.426167 18.769835 17.388137 44 H 12.211984 9.096102 18.783819 19.410068 18.296581 45 H 7.469745 3.784593 12.958482 13.336337 11.998481 36 37 38 39 40 36 H 0.000000 37 H 13.857912 0.000000 38 H 13.863600 1.766457 0.000000 39 H 15.844609 2.479466 3.051818 0.000000 40 H 13.435071 2.482742 3.056178 2.678751 0.000000 41 H 13.447076 3.053514 2.503880 3.208058 1.763783 42 H 16.999395 4.171194 3.657122 2.360771 4.182739 43 H 15.864700 3.656335 2.507717 2.917228 3.986361 44 H 16.705767 3.514065 3.528433 3.790435 5.631759 45 H 10.414239 3.544539 3.518196 5.641717 3.798185 41 42 43 44 45 41 H 0.000000 42 H 3.660626 0.000000 43 H 2.965163 1.649813 0.000000 44 H 5.650738 4.261301 3.966168 0.000000 45 H 3.783562 6.835063 5.761068 6.487259 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.943851 0.860093 -0.163876 2 6 0 4.392977 0.816015 -0.136845 3 6 0 6.554669 -0.560763 -0.145789 4 6 0 3.657633 2.185578 -0.164664 5 7 0 7.940695 -0.546394 -0.026942 6 6 0 2.205066 2.103063 -0.183067 7 7 0 4.091026 3.003473 0.979799 8 6 0 8.760038 -1.533623 0.013142 9 8 0 1.529012 3.119542 -0.273152 10 8 0 1.592059 1.040941 -0.120750 11 7 0 10.000211 -1.268110 0.170257 12 7 0 8.402371 -2.764625 -0.084830 13 6 0 -6.322578 -0.547155 -0.137404 14 6 0 -7.876439 -0.579443 -0.115214 15 6 0 -5.582839 -1.911187 -0.090806 16 6 0 -8.504538 0.731981 -0.193970 17 7 0 -8.331797 -1.286092 1.092963 18 6 0 -4.134205 -1.825265 -0.094286 19 8 0 -9.722382 0.836070 -0.234556 20 8 0 -7.859840 1.777775 -0.233170 21 8 0 -3.462902 -2.845998 -0.049665 22 8 0 -3.532758 -0.755106 -0.135465 23 1 0 6.280731 1.387217 -1.060979 24 1 0 6.307371 1.416577 0.704540 25 1 0 4.060228 0.232040 -1.000762 26 1 0 4.079826 0.274937 0.761532 27 1 0 6.150807 -1.110039 0.710145 28 1 0 6.267116 -1.086764 -1.060683 29 1 0 3.968828 2.710006 -1.072305 30 1 0 3.609656 3.903613 0.927049 31 1 0 3.776700 2.537734 1.833839 32 1 0 0.712349 1.014115 -0.141698 33 1 0 10.296507 -0.380734 0.164373 34 1 0 10.616848 -1.959740 0.298153 35 1 0 9.026680 -3.452465 0.019586 36 1 0 7.510123 -2.977780 -0.269783 37 1 0 -6.008588 -0.032431 -1.051509 38 1 0 -5.982373 0.053182 0.712677 39 1 0 -8.214274 -1.162527 -0.976778 40 1 0 -5.899651 -2.510650 -0.948691 41 1 0 -5.882693 -2.446666 0.813850 42 1 0 -9.353392 -1.314982 1.085359 43 1 0 -8.043975 -0.734037 1.903780 44 1 0 -8.249407 2.564740 -0.288560 45 1 0 -2.654301 -0.714671 -0.131149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4790358 0.0373845 0.0349484 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1594.4966224977 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 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) 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) 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) = -1157.96276037 A.U. after 15 cycles Convg = 0.4504D-08 -V/T = 2.0063 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20683 -19.20217 -19.19922 -19.11396 -19.10371 Alpha occ. eigenvalues -- -19.10265 -14.33447 -14.32945 -14.32159 -14.31353 Alpha occ. eigenvalues -- -14.23466 -10.31270 -10.30857 -10.30158 -10.25468 Alpha occ. eigenvalues -- -10.23507 -10.21709 -10.19929 -10.19866 -10.17944 Alpha occ. eigenvalues -- -10.17406 -10.15508 -1.17100 -1.16558 -1.16356 Alpha occ. eigenvalues -- -1.01072 -1.00760 -0.99737 -0.99714 -0.90717 Alpha occ. eigenvalues -- -0.90374 -0.88752 -0.84870 -0.80473 -0.76626 Alpha occ. eigenvalues -- -0.75960 -0.73380 -0.70946 -0.68426 -0.67509 Alpha occ. eigenvalues -- -0.64572 -0.62553 -0.61930 -0.57934 -0.56971 Alpha occ. eigenvalues -- -0.53981 -0.53128 -0.51737 -0.50763 -0.50011 Alpha occ. eigenvalues -- -0.49621 -0.49551 -0.48820 -0.48128 -0.47852 Alpha occ. eigenvalues -- -0.47190 -0.46900 -0.46680 -0.45285 -0.44388 Alpha occ. eigenvalues -- -0.43696 -0.42439 -0.41162 -0.40065 -0.39761 Alpha occ. eigenvalues -- -0.38289 -0.37957 -0.37155 -0.36399 -0.36144 Alpha occ. eigenvalues -- -0.36078 -0.35175 -0.33644 -0.31962 -0.31617 Alpha occ. eigenvalues -- -0.31040 -0.30000 -0.29707 -0.26868 -0.26642 Alpha occ. eigenvalues -- -0.25515 -0.25367 -0.24638 -0.23614 -0.19330 Alpha occ. eigenvalues -- -0.17854 Alpha virt. eigenvalues -- 0.00825 0.01995 0.02447 0.05898 0.07281 Alpha virt. eigenvalues -- 0.07466 0.09112 0.09556 0.10338 0.10668 Alpha virt. eigenvalues -- 0.11402 0.11564 0.12742 0.13129 0.13898 Alpha virt. eigenvalues -- 0.14617 0.14975 0.16015 0.16736 0.17231 Alpha virt. eigenvalues -- 0.17347 0.17729 0.18225 0.19548 0.20367 Alpha virt. eigenvalues -- 0.20491 0.21646 0.22290 0.22422 0.23732 Alpha virt. eigenvalues -- 0.24595 0.24828 0.25721 0.25972 0.27185 Alpha virt. eigenvalues -- 0.31137 0.31357 0.32108 0.33007 0.34283 Alpha virt. eigenvalues -- 0.35315 0.38784 0.40876 0.42779 0.43974 Alpha virt. eigenvalues -- 0.46014 0.47102 0.51105 0.52647 0.53647 Alpha virt. eigenvalues -- 0.54002 0.55302 0.56147 0.56285 0.56807 Alpha virt. eigenvalues -- 0.57388 0.57512 0.58755 0.59185 0.59276 Alpha virt. eigenvalues -- 0.60779 0.60863 0.61056 0.62107 0.63839 Alpha virt. eigenvalues -- 0.64548 0.65041 0.65777 0.66082 0.67348 Alpha virt. eigenvalues -- 0.67667 0.68306 0.69502 0.70300 0.71208 Alpha virt. eigenvalues -- 0.71386 0.71614 0.72063 0.73814 0.74155 Alpha virt. eigenvalues -- 0.74336 0.76416 0.77313 0.79293 0.79333 Alpha virt. eigenvalues -- 0.80648 0.81065 0.81636 0.82969 0.83577 Alpha virt. eigenvalues -- 0.84275 0.84600 0.85175 0.85725 0.86125 Alpha virt. eigenvalues -- 0.86602 0.87628 0.89847 0.89911 0.90172 Alpha virt. eigenvalues -- 0.90592 0.91217 0.91869 0.92174 0.92807 Alpha virt. eigenvalues -- 0.93045 0.93682 0.93967 0.95001 0.95197 Alpha virt. eigenvalues -- 0.95337 0.95358 0.95574 0.96320 0.96529 Alpha virt. eigenvalues -- 0.97725 0.97858 0.98424 0.99191 0.99757 Alpha virt. eigenvalues -- 1.01098 1.01464 1.02637 1.03612 1.05061 Alpha virt. eigenvalues -- 1.05374 1.05881 1.06047 1.08202 1.10409 Alpha virt. eigenvalues -- 1.11230 1.12560 1.12630 1.14038 1.14424 Alpha virt. eigenvalues -- 1.15147 1.16295 1.25892 1.27717 1.29622 Alpha virt. eigenvalues -- 1.30500 1.31498 1.33996 1.34931 1.35935 Alpha virt. eigenvalues -- 1.38261 1.38471 1.39449 1.41486 1.42655 Alpha virt. eigenvalues -- 1.44518 1.45430 1.46878 1.48238 1.50175 Alpha virt. eigenvalues -- 1.50561 1.53454 1.53820 1.55710 1.58970 Alpha virt. eigenvalues -- 1.59599 1.60319 1.63667 1.64125 1.64942 Alpha virt. eigenvalues -- 1.65675 1.65919 1.66681 1.67132 1.68049 Alpha virt. eigenvalues -- 1.68790 1.70326 1.73133 1.75758 1.78449 Alpha virt. eigenvalues -- 1.79902 1.80617 1.80974 1.81337 1.83332 Alpha virt. eigenvalues -- 1.83457 1.83979 1.84952 1.85229 1.86421 Alpha virt. eigenvalues -- 1.86435 1.88428 1.89747 1.90497 1.92866 Alpha virt. eigenvalues -- 1.93029 1.94353 1.94948 1.96216 1.98492 Alpha virt. eigenvalues -- 2.01290 2.01515 2.03221 2.03335 2.04534 Alpha virt. eigenvalues -- 2.04584 2.05513 2.05761 2.06290 2.07431 Alpha virt. eigenvalues -- 2.07501 2.11462 2.11695 2.13379 2.14878 Alpha virt. eigenvalues -- 2.16307 2.18340 2.18399 2.19590 2.20041 Alpha virt. eigenvalues -- 2.20359 2.21922 2.27099 2.29281 2.31176 Alpha virt. eigenvalues -- 2.31449 2.32852 2.33231 2.33767 2.35101 Alpha virt. eigenvalues -- 2.35343 2.38491 2.41543 2.42680 2.44971 Alpha virt. eigenvalues -- 2.45680 2.46454 2.52089 2.52871 2.54255 Alpha virt. eigenvalues -- 2.55434 2.57836 2.60264 2.62301 2.64138 Alpha virt. eigenvalues -- 2.64639 2.65261 2.66133 2.67675 2.67712 Alpha virt. eigenvalues -- 2.67912 2.68442 2.69193 2.72833 2.76691 Alpha virt. eigenvalues -- 2.76940 2.79185 2.79653 2.84966 2.85286 Alpha virt. eigenvalues -- 2.86394 2.91742 2.95309 2.96219 2.97099 Alpha virt. eigenvalues -- 3.04311 3.07894 3.08795 3.19893 3.21001 Alpha virt. eigenvalues -- 3.21509 3.27466 3.35343 3.79096 3.80842 Alpha virt. eigenvalues -- 3.89542 3.89811 3.93426 3.94619 3.95721 Alpha virt. eigenvalues -- 4.13477 4.14810 4.17314 4.19946 4.23587 Alpha virt. eigenvalues -- 4.24269 4.29684 4.30345 4.32998 4.35718 Alpha virt. eigenvalues -- 4.42552 4.55155 4.55792 4.69183 4.69890 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.241822 2 C -0.267763 3 C -0.115245 4 C -0.068910 5 N -0.510794 6 C 0.531504 7 N -0.693445 8 C 0.601352 9 O -0.521904 10 O -0.476201 11 N -0.714022 12 N -0.741212 13 C -0.275360 14 C -0.073019 15 C -0.354405 16 C 0.538265 17 N -0.700598 18 C 0.538158 19 O -0.513473 20 O -0.478046 21 O -0.511157 22 O -0.476335 23 H 0.127135 24 H 0.157946 25 H 0.131643 26 H 0.125190 27 H 0.093656 28 H 0.087654 29 H 0.173882 30 H 0.314899 31 H 0.291446 32 H 0.404921 33 H 0.336678 34 H 0.311349 35 H 0.315117 36 H 0.346957 37 H 0.150969 38 H 0.143027 39 H 0.176968 40 H 0.184228 41 H 0.209595 42 H 0.322071 43 H 0.295678 44 H 0.415224 45 H 0.408203 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043259 2 C -0.010930 3 C 0.066065 4 C 0.104971 5 N -0.510794 6 C 0.531504 7 N -0.087100 8 C 0.601352 9 O -0.521904 10 O -0.071280 11 N -0.065996 12 N -0.079138 13 C 0.018636 14 C 0.103948 15 C 0.039418 16 C 0.538265 17 N -0.082849 18 C 0.538158 19 O -0.513473 20 O -0.062823 21 O -0.511157 22 O -0.068132 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 28195.7014 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5106 Y= -1.7458 Z= 0.5737 Tot= 3.1113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.140209901 RMS 0.028069590 Step number 1 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00277 0.00299 0.00740 0.00741 0.01338 Eigenvalues --- 0.01345 0.01361 0.01412 0.01808 0.01902 Eigenvalues --- 0.01962 0.02359 0.02403 0.03064 0.03111 Eigenvalues --- 0.03204 0.03205 0.03232 0.03248 0.03306 Eigenvalues --- 0.03306 0.03561 0.03952 0.03963 0.03968 Eigenvalues --- 0.04059 0.04293 0.04366 0.04651 0.04680 Eigenvalues --- 0.04685 0.04694 0.04789 0.04836 0.05189 Eigenvalues --- 0.05206 0.05466 0.05838 0.06839 0.06909 Eigenvalues --- 0.08060 0.08882 0.08980 0.09953 0.11728 Eigenvalues --- 0.12016 0.12606 0.12673 0.13158 0.14006 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17701 0.17787 0.17828 0.18812 Eigenvalues --- 0.18856 0.19594 0.21927 0.22027 0.22034 Eigenvalues --- 0.22052 0.22092 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.27252 0.27284 0.27447 0.27504 Eigenvalues --- 0.27934 0.34236 0.34254 0.34289 0.34299 Eigenvalues --- 0.34324 0.34376 0.34377 0.34390 0.34400 Eigenvalues --- 0.34414 0.34415 0.34447 0.35510 0.35518 Eigenvalues --- 0.37443 0.37594 0.38090 0.43973 0.43978 Eigenvalues --- 0.44000 0.44015 0.45575 0.47113 0.61018 Eigenvalues --- 0.61082 0.61123 0.61275 0.71342 0.71971 Eigenvalues --- 0.73702 0.76998 0.77011 0.91433 0.91806 Eigenvalues --- 0.91963 0.93594 0.94085 0.942791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Quadratic step=1.058D+00 exceeds max=3.000D-01 adjusted using Lamda=-7.405D-01. Angle between NR and scaled steps= 43.49 degrees. Angle between quadratic step and forces= 10.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04432592 RMS(Int)= 0.00035143 Iteration 2 RMS(Cart)= 0.00148293 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93235 -0.00889 0.00000 -0.00875 -0.00875 2.92360 R2 2.92282 -0.00739 0.00000 -0.00725 -0.00725 2.91558 R3 2.06676 0.00258 0.00000 0.00238 0.00238 2.06914 R4 2.06661 0.00007 0.00000 0.00006 0.00006 2.06667 R5 2.93803 -0.00824 0.00000 -0.00813 -0.00813 2.92990 R6 2.06845 0.00261 0.00000 0.00241 0.00241 2.07087 R7 2.06829 0.00342 0.00000 0.00315 0.00315 2.07144 R8 2.62896 0.03374 0.00000 0.02785 0.02785 2.65681 R9 2.06788 0.01141 0.00000 0.01053 0.01053 2.07840 R10 2.06698 0.01229 0.00000 0.01134 0.01134 2.07832 R11 2.74960 0.04355 0.00000 0.03901 0.03901 2.78861 R12 2.78154 0.00416 0.00000 0.00379 0.00379 2.78534 R13 2.06636 0.00208 0.00000 0.00192 0.00192 2.06828 R14 2.42560 0.01435 0.00000 0.00983 0.00983 2.43542 R15 2.31319 0.02538 0.00000 0.01514 0.01514 2.32833 R16 2.32041 0.14021 0.00000 0.08446 0.08446 2.40487 R17 1.93155 -0.00236 0.00000 -0.00200 -0.00200 1.92955 R18 1.93187 -0.00146 0.00000 -0.00124 -0.00124 1.93063 R19 2.41502 0.12341 0.00000 0.08352 0.08352 2.49854 R20 2.42952 0.11633 0.00000 0.08001 0.08001 2.50953 R21 1.66365 0.11607 0.00000 0.07680 0.07680 1.74046 R22 8.68326 -0.00023 0.00000 -0.00005 -0.00005 8.68321 R23 1.76794 0.08112 0.00000 0.06003 0.06003 1.82797 R24 1.76763 0.08303 0.00000 0.06143 0.06143 1.82905 R25 1.76645 0.08481 0.00000 0.06267 0.06267 1.82912 R26 1.76843 0.08095 0.00000 0.05993 0.05993 1.82837 R27 2.93730 -0.00879 0.00000 -0.00867 -0.00867 2.92863 R28 2.93363 -0.00571 0.00000 -0.00563 -0.00563 2.92800 R29 2.06933 0.00084 0.00000 0.00078 0.00078 2.07011 R30 2.06904 0.00182 0.00000 0.00168 0.00168 2.07072 R31 2.75184 0.04283 0.00000 0.03841 0.03841 2.79025 R32 2.78143 0.00353 0.00000 0.00322 0.00322 2.78465 R33 2.06699 0.00199 0.00000 0.00184 0.00184 2.06883 R34 2.74234 0.03865 0.00000 0.03446 0.03446 2.77680 R35 2.06637 0.00151 0.00000 0.00139 0.00139 2.06776 R36 2.06582 0.00062 0.00000 0.00057 0.00057 2.06639 R37 2.31105 0.02433 0.00000 0.01447 0.01447 2.32552 R38 2.32279 0.13655 0.00000 0.08251 0.08251 2.40531 R39 1.93136 -0.00251 0.00000 -0.00212 -0.00212 1.92924 R40 1.93180 -0.00149 0.00000 -0.00126 -0.00126 1.93054 R41 2.31021 0.02187 0.00000 0.01299 0.01299 2.32320 R42 2.32111 0.13915 0.00000 0.08390 0.08390 2.40501 R43 1.66269 0.11745 0.00000 0.07775 0.07775 1.74044 R44 8.69091 0.00071 0.00000 0.00069 0.00069 8.69160 R45 1.66182 0.11641 0.00000 0.07710 0.07710 1.73892 A1 1.94809 -0.00042 0.00000 -0.00039 -0.00039 1.94769 A2 1.91328 0.00092 0.00000 0.00109 0.00109 1.91437 A3 1.91011 0.00149 0.00000 0.00179 0.00179 1.91190 A4 1.90785 -0.00062 0.00000 -0.00081 -0.00081 1.90704 A5 1.90381 -0.00052 0.00000 -0.00065 -0.00065 1.90316 A6 1.87939 -0.00087 0.00000 -0.00107 -0.00107 1.87832 A7 2.03462 -0.01099 0.00000 -0.01141 -0.01140 2.02322 A8 1.88098 0.00505 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0.00000 0.04436 0.04436 2.08061 A65 1.89305 -0.00060 0.00000 -0.00072 -0.00072 1.89233 A66 1.88040 0.00538 0.00000 0.00592 0.00592 1.88632 A67 1.87821 -0.00317 0.00000 -0.00364 -0.00364 1.87457 A68 2.09281 0.00074 0.00000 0.00075 0.00075 2.09356 A69 2.14179 -0.03857 0.00000 -0.03894 -0.03894 2.10286 A70 2.04857 0.03783 0.00000 0.03819 0.03819 2.08676 A71 2.13030 -0.03508 0.00000 -0.03896 -0.03896 2.09134 A72 2.47705 -0.01441 0.00000 -0.01620 -0.01620 2.46085 A73 2.12826 -0.02185 0.00000 -0.02406 -0.02406 2.10420 A74 0.34893 0.00744 0.00000 0.00786 0.00786 0.35679 A75 2.77637 -0.00707 0.00000 -0.00757 -0.00757 2.76880 A76 2.79554 -0.00733 0.00000 -0.00780 -0.00781 2.78774 D1 -3.13235 0.00033 0.00000 0.00042 0.00042 -3.13193 D2 -1.00677 -0.00047 0.00000 -0.00049 -0.00049 -1.00726 D3 1.01382 0.00069 0.00000 0.00080 0.00081 1.01463 D4 -1.01593 -0.00010 0.00000 -0.00012 -0.00012 -1.01605 D5 1.10964 -0.00091 0.00000 -0.00102 -0.00103 1.10861 D6 3.13023 0.00026 0.00000 0.00026 0.00027 3.13050 D7 1.04164 0.00026 0.00000 0.00028 0.00028 1.04193 D8 -3.11596 -0.00055 0.00000 -0.00062 -0.00063 -3.11659 D9 -1.09537 0.00062 0.00000 0.00066 0.00067 -1.09470 D10 -3.03041 -0.00131 0.00000 -0.00167 -0.00167 -3.03208 D11 -0.94328 0.00332 0.00000 0.00416 0.00416 -0.93912 D12 1.11984 -0.00348 0.00000 -0.00441 -0.00441 1.11543 D13 1.13320 -0.00178 0.00000 -0.00224 -0.00224 1.13097 D14 -3.06285 0.00286 0.00000 0.00359 0.00360 -3.05925 D15 -0.99973 -0.00395 0.00000 -0.00498 -0.00498 -1.00471 D16 -0.91755 -0.00007 0.00000 -0.00012 -0.00012 -0.91767 D17 1.16958 0.00456 0.00000 0.00571 0.00571 1.17529 D18 -3.05048 -0.00224 0.00000 -0.00286 -0.00286 -3.05334 D19 3.10754 -0.00181 0.00000 -0.00224 -0.00223 3.10531 D20 -1.01139 0.00091 0.00000 0.00102 0.00102 -1.01037 D21 1.01746 0.00063 0.00000 0.00075 0.00076 1.01822 D22 0.98574 -0.00250 0.00000 -0.00312 -0.00312 0.98262 D23 -3.13319 0.00021 0.00000 0.00013 0.00013 -3.13306 D24 -1.10434 -0.00006 0.00000 -0.00013 -0.00013 -1.10447 D25 -1.03893 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-0.00264 -0.00264 -3.10630 D44 0.02808 -0.00114 0.00000 -0.00147 -0.00146 0.02662 D45 -3.13065 -0.00105 0.00000 -0.00133 -0.00134 -3.13200 D46 -3.12030 -0.00084 0.00000 -0.00118 -0.00120 -3.12150 D47 0.00224 0.00050 0.00000 0.00074 0.00075 0.00299 D48 0.01259 0.00071 0.00000 0.00089 0.00090 0.01349 D49 -0.10893 0.00258 0.00000 0.00333 0.00333 -0.10560 D50 3.02487 0.00162 0.00000 0.00210 0.00210 3.02697 D51 3.04198 0.00168 0.00000 0.00216 0.00216 3.04415 D52 -0.10740 0.00072 0.00000 0.00093 0.00093 -0.10648 D53 -3.05407 -0.00169 0.00000 -0.00218 -0.00218 -3.05625 D54 0.09677 -0.00193 0.00000 -0.00249 -0.00249 0.09428 D55 0.07758 -0.00069 0.00000 -0.00090 -0.00091 0.07668 D56 -3.05477 -0.00093 0.00000 -0.00121 -0.00121 -3.05598 D57 3.13337 0.00025 0.00000 0.00014 0.00014 3.13350 D58 0.00963 0.00063 0.00000 0.00041 0.00041 0.01004 D59 -0.07792 -0.00002 0.00000 0.00006 0.00007 -0.07786 D60 -0.05303 0.00036 0.00000 0.00028 0.00028 -0.05275 D61 -3.11687 0.00164 0.00000 0.00202 0.00202 -3.11485 D62 1.00393 -0.00108 0.00000 -0.00128 -0.00128 1.00265 D63 -1.02528 -0.00059 0.00000 -0.00072 -0.00073 -1.02601 D64 -0.99543 0.00212 0.00000 0.00270 0.00270 -0.99273 D65 3.12536 -0.00060 0.00000 -0.00060 -0.00060 3.12477 D66 1.09615 -0.00011 0.00000 -0.00004 -0.00005 1.09611 D67 1.03016 0.00183 0.00000 0.00218 0.00218 1.03234 D68 -1.13223 -0.00089 0.00000 -0.00111 -0.00111 -1.13334 D69 3.12174 -0.00039 0.00000 -0.00056 -0.00056 3.12118 D70 -3.12676 -0.00043 0.00000 -0.00050 -0.00050 -3.12725 D71 1.02630 0.00041 0.00000 0.00048 0.00047 1.02677 D72 -1.01360 0.00056 0.00000 0.00076 0.00075 -1.01284 D73 1.03124 0.00014 0.00000 0.00009 0.00010 1.03134 D74 -1.09889 0.00098 0.00000 0.00106 0.00107 -1.09782 D75 -3.13879 0.00114 0.00000 0.00134 0.00135 -3.13744 D76 -0.99031 -0.00129 0.00000 -0.00147 -0.00148 -0.99180 D77 -3.12044 -0.00045 0.00000 -0.00050 -0.00051 -3.12095 D78 1.12285 -0.00030 0.00000 -0.00022 -0.00023 1.12262 D79 3.09478 0.00102 0.00000 0.00129 0.00128 3.09606 D80 -0.03708 -0.00117 0.00000 -0.00158 -0.00158 -0.03865 D81 -1.03306 0.00248 0.00000 0.00326 0.00325 -1.02982 D82 2.11826 0.00028 0.00000 0.00038 0.00039 2.11865 D83 1.00065 0.00093 0.00000 0.00126 0.00125 1.00190 D84 -2.13121 -0.00127 0.00000 -0.00161 -0.00161 -2.13281 D85 -3.12327 -0.00099 0.00000 -0.00118 -0.00117 -3.12444 D86 1.13157 0.00020 0.00000 0.00035 0.00035 1.13191 D87 0.95467 -0.00184 0.00000 -0.00241 -0.00242 0.95225 D88 -1.07369 -0.00064 0.00000 -0.00089 -0.00089 -1.07458 D89 -1.08506 0.00042 0.00000 0.00049 0.00049 -1.08457 D90 -3.11341 0.00162 0.00000 0.00201 0.00201 -3.11140 D91 3.13236 -0.00002 0.00000 0.00004 0.00004 3.13240 D92 -0.00405 -0.00016 0.00000 -0.00013 -0.00013 -0.00418 D93 -1.02054 0.00265 0.00000 0.00318 0.00317 -1.01737 D94 2.12624 0.00251 0.00000 0.00301 0.00300 2.12924 D95 1.00790 -0.00215 0.00000 -0.00260 -0.00260 1.00531 D96 -2.12850 -0.00229 0.00000 -0.00277 -0.00277 -2.13127 D97 3.13105 0.00128 0.00000 0.00170 0.00172 3.13278 D98 -0.00115 -0.00059 0.00000 -0.00082 -0.00085 -0.00200 D99 3.11966 0.00014 0.00000 0.00014 0.00014 3.11980 D100 3.13359 0.00002 0.00000 0.00008 0.00008 3.13367 D101 -0.01687 0.00010 0.00000 0.00008 0.00008 -0.01679 D102 -0.00294 -0.00002 0.00000 0.00001 0.00002 -0.00293 D103 -0.01757 -0.00016 0.00000 -0.00011 -0.00011 -0.01767 D104 -0.05214 0.00038 0.00000 0.00028 0.00028 -0.05186 D105 -3.10595 0.00037 0.00000 0.00027 0.00027 -3.10568 D106 0.01051 0.00064 0.00000 0.00041 0.00041 0.01092 Item Value Threshold Converged? Maximum Force 0.140210 0.002500 NO RMS Force 0.028070 0.001667 NO Maximum Displacement 0.210732 0.010000 NO RMS Displacement 0.044524 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547103 0.000000 3 C 1.542857 2.555566 0.000000 4 C 2.625743 1.550435 3.975210 0.000000 5 N 2.444806 3.802007 1.405923 5.065289 0.000000 6 C 3.944384 2.550433 5.105041 1.475669 6.328853 7 N 3.037961 2.473531 4.457721 1.473937 5.306889 8 C 3.695588 4.950852 2.411690 6.296026 1.288769 9 O 4.966114 3.693781 6.237549 2.349093 7.397483 10 O 4.344021 2.801446 5.189986 2.394014 6.532597 11 N 4.648357 6.038987 3.583529 7.268279 2.239314 12 N 4.381121 5.357749 2.874873 6.835452 2.309421 13 C 12.367628 10.828986 12.880281 10.411403 14.281521 14 C 13.911201 12.370732 14.429614 11.919536 15.830682 15 C 11.905388 10.400613 12.244100 10.203292 13.638780 16 C 14.471854 12.925174 15.121922 12.309616 16.517416 17 N 14.508572 12.980563 14.955706 12.606315 16.342801 18 C 10.468725 8.976294 10.779180 8.855365 12.172673 19 O 15.697705 14.151260 16.352026 13.517799 17.747753 20 O 13.795694 12.255504 14.550943 11.521146 15.933382 21 O 10.177065 8.747342 10.316460 8.840555 11.687754 22 O 9.638378 8.112199 10.097987 7.835998 11.499388 23 H 1.094942 2.175704 2.166583 2.867093 2.742648 24 H 1.093637 2.172921 2.162762 2.875458 2.647693 25 H 2.155714 1.095856 2.752147 2.161406 4.085225 26 H 2.162250 1.096159 2.763201 2.164667 4.033919 27 H 2.163497 2.732097 1.099843 4.208004 2.042085 28 H 2.166542 2.817079 1.099797 4.263949 2.064623 29 H 2.838434 2.153363 4.253753 1.094485 5.219887 30 H 3.968628 3.355534 5.434245 2.036992 6.253207 31 H 3.379639 2.692150 4.595940 2.037893 5.488657 32 H 5.262843 3.718579 6.065631 3.237019 7.423988 33 H 4.614443 6.103464 3.834910 7.182100 2.429426 34 H 5.558454 6.900228 4.393006 8.177949 3.121389 35 H 5.339916 6.315414 3.839756 7.798605 3.176091 36 H 4.131407 4.868250 2.592396 6.396323 2.539211 37 H 12.033373 10.496512 12.604102 10.014144 14.008115 38 H 12.000527 10.458407 12.578713 9.969228 13.967622 39 H 14.343441 12.814433 14.805448 12.423077 16.210326 40 H 12.395628 10.913068 12.670702 10.778402 14.063339 41 H 12.378138 10.891025 12.657900 10.753184 14.035466 42 H 15.518004 13.987389 15.972418 13.590814 17.360706 43 H 14.251205 12.726361 14.746584 12.301229 16.120389 44 H 14.282162 12.753064 15.106979 11.930100 16.477109 45 H 8.726549 7.204719 9.178035 6.978167 10.579443 6 7 8 9 10 6 C 0.000000 7 N 2.412716 0.000000 8 C 7.499801 6.558082 0.000000 9 O 1.232099 2.876603 8.606610 0.000000 10 O 1.272603 3.403391 7.587015 2.157367 0.000000 11 N 8.560602 7.369937 1.322170 9.611689 8.755331 12 N 7.872061 7.262152 1.327987 9.047156 7.745482 13 C 8.981898 11.138182 15.102625 8.753214 8.106428 14 C 10.477652 12.614985 16.646611 10.186491 9.635369 15 C 8.850826 11.011223 14.360142 8.836426 7.822408 16 C 10.839769 12.930382 17.408160 10.386086 10.136386 17 N 11.191683 13.220321 17.110600 10.969543 10.296341 18 C 7.548747 9.702885 12.890923 7.650877 6.462946 19 O 12.045653 14.122334 18.636827 11.560822 11.360209 20 O 10.045544 12.088814 16.885996 9.487190 9.454417 21 O 7.651059 9.740394 12.306553 7.944714 6.466197 22 O 6.470578 8.652776 12.311649 6.471110 5.467448 23 H 4.232726 3.383773 3.974215 5.120446 4.789126 24 H 4.257409 2.717467 3.894933 5.169727 4.796607 25 H 2.766475 3.408157 5.115420 3.922779 2.719957 26 H 2.794999 2.739972 5.067231 3.975826 2.728025 27 H 5.168579 4.590647 2.736752 6.348595 5.074077 28 H 5.239905 5.047379 2.751631 6.389941 5.188226 29 H 2.083106 2.077678 6.469145 2.618401 3.092587 30 H 2.555303 1.021073 7.518909 2.545206 3.707896 31 H 2.616089 1.021643 6.669941 3.158493 3.329886 32 H 1.910136 4.153212 8.450270 2.349518 0.921011 33 H 8.551943 7.162752 1.988058 9.528657 8.884816 34 H 9.437856 8.289523 1.999284 10.513515 9.568031 35 H 8.820632 8.200295 2.007990 10.002437 8.655992 36 H 7.306494 6.964053 1.993940 8.508816 7.062031 37 H 8.574301 10.812544 14.864969 8.285308 7.759961 38 H 8.531451 10.574367 14.827025 8.251686 7.711824 39 H 10.996974 13.214457 16.990652 10.748291 10.118912 40 H 9.452150 11.684997 14.742093 9.473558 8.401348 41 H 9.430116 11.482307 14.715013 9.462227 8.372386 42 H 12.166841 14.196902 18.128180 11.909082 11.290599 43 H 10.889924 12.812828 16.916305 10.632594 10.040398 44 H 10.458763 12.445794 17.466720 9.809271 9.959620 45 H 5.645883 7.827006 11.397071 5.745644 4.594954 11 12 13 14 15 11 N 0.000000 12 N 2.271587 0.000000 13 C 16.384780 14.829699 0.000000 14 C 17.930428 16.358013 1.549767 0.000000 15 C 15.662771 13.970815 1.549430 2.630863 0.000000 16 C 18.668918 17.214048 2.542310 1.476536 3.943945 17 N 18.392255 16.772981 2.466959 1.473571 3.031883 18 C 14.193613 12.510019 2.549033 3.946102 1.469420 19 O 19.898779 18.434547 3.686688 2.348822 4.969943 20 O 18.120179 16.782518 2.781980 2.391396 4.328068 21 O 13.619004 11.819890 3.689067 4.964134 2.339755 22 O 13.595039 12.050242 2.791149 4.336619 2.382508 23 H 4.786163 4.769805 12.811682 14.347142 12.407881 24 H 4.652658 4.751791 12.837063 14.370142 12.428851 25 H 6.288223 5.333260 10.461894 12.006293 9.966845 26 H 6.198874 5.332343 10.489003 12.029559 9.991126 27 H 3.945104 2.897140 12.504360 14.046586 11.806153 28 H 3.986270 2.875141 12.625477 14.170071 11.937068 29 H 7.366488 7.093747 10.907279 12.398152 10.758090 30 H 8.286303 8.255689 11.034978 12.468931 11.050884 31 H 7.520287 7.279143 10.818514 12.290610 10.646850 32 H 9.638491 8.544833 7.201351 8.725423 6.970414 33 H 0.967321 3.150080 16.704036 18.252950 16.059152 34 H 0.967894 2.467783 17.052019 18.592037 16.270174 35 H 2.474546 0.967929 15.565205 17.082069 14.649828 36 H 3.149988 0.967531 13.942779 15.465360 13.057448 37 H 16.142308 14.634590 1.095454 2.159657 2.155866 38 H 16.086960 14.616388 1.095779 2.162165 2.162629 39 H 18.288715 16.650371 2.157294 1.094780 2.852814 40 H 16.056363 14.295271 2.166793 2.865170 1.094212 41 H 16.012235 14.286090 2.168211 2.861287 1.093489 42 H 19.411086 17.784210 3.352983 2.040712 3.966093 43 H 18.177835 16.628230 2.679995 2.037002 3.362822 44 H 18.681798 17.416192 3.699321 3.233029 5.246885 45 H 12.678456 11.152496 3.707059 5.254443 3.227742 16 17 18 19 20 16 C 0.000000 17 N 2.420064 0.000000 18 C 5.091281 4.389764 0.000000 19 O 1.230614 2.882088 6.217437 0.000000 20 O 1.272833 3.410873 5.186531 2.159476 0.000000 21 O 6.212695 5.230097 1.229386 7.289860 6.391556 22 O 5.189971 4.974835 1.272678 6.397664 4.968897 23 H 14.854226 15.034778 10.988070 16.071785 14.137550 24 H 14.884933 14.916483 11.008382 16.106431 14.171188 25 H 12.614899 12.671337 8.533055 13.839476 11.996633 26 H 12.645267 12.527580 8.558055 13.873776 12.029338 27 H 14.792944 14.475334 10.341619 16.021804 14.272394 28 H 14.903348 14.746341 10.473899 16.128169 14.374600 29 H 12.729523 13.182677 9.436131 13.923358 11.900726 30 H 12.669526 13.118917 9.812161 13.836428 11.755542 31 H 12.651397 12.794132 9.340872 13.844589 11.852539 32 H 9.215528 9.406803 5.645513 10.439317 8.539057 33 H 18.926624 18.749647 14.592355 20.156990 18.320322 34 H 19.376646 19.017090 14.803128 20.604559 18.866982 35 H 17.980648 17.458906 13.198854 19.195679 17.587865 36 H 16.346183 15.882742 11.600336 17.562603 15.944433 37 H 2.758865 3.402304 2.782727 3.918064 2.697434 38 H 2.778712 2.733488 2.774040 3.955874 2.702900 39 H 2.086452 2.077829 4.224811 2.626787 3.088435 40 H 4.227956 3.377946 2.091087 5.125664 4.765309 41 H 4.241315 2.690052 2.081134 5.152434 4.774830 42 H 2.573550 1.020908 5.367265 2.564140 3.728553 43 H 2.622468 1.021599 4.526898 3.159790 3.340514 44 H 1.906416 4.159696 6.066722 2.347631 0.921000 45 H 6.067156 5.867947 1.912441 7.283732 5.760658 21 22 23 24 25 21 O 0.000000 22 O 2.162168 0.000000 23 H 10.744208 10.118031 0.000000 24 H 10.758515 10.143019 1.766319 0.000000 25 H 8.251117 7.725586 2.506088 3.061152 0.000000 26 H 8.270788 7.755516 3.068447 2.505438 1.763145 27 H 9.824376 9.722670 3.065213 2.529914 3.011631 28 H 9.966367 9.845629 2.472449 3.064021 2.564561 29 H 9.461618 8.390174 2.643151 3.192974 2.481806 30 H 9.975367 8.690362 4.152371 3.652176 4.171115 31 H 9.347641 8.333978 3.984750 2.971244 3.671341 32 H 5.750901 4.599399 5.690330 5.708030 3.560608 33 H 14.085371 13.923544 4.626328 4.482086 6.449842 34 H 14.170500 14.262474 5.724788 5.574296 7.104618 35 H 12.452523 12.800022 5.710151 5.664173 6.274250 36 H 10.891494 11.171366 4.596350 4.655557 4.717821 37 H 3.948562 2.723637 12.392943 12.546442 10.079728 38 H 3.940052 2.702329 12.484090 12.387538 10.196252 39 H 5.121762 4.766863 14.742781 14.869648 12.366340 40 H 2.636267 3.089154 12.852142 12.991486 10.385705 41 H 2.620096 3.080908 12.954880 12.853169 10.512455 42 H 6.178289 5.964665 16.033404 15.925229 13.673524 43 H 5.409839 4.947283 14.810030 14.590076 12.500619 44 H 7.280748 5.765330 14.589121 14.627989 12.527284 45 H 2.363403 0.920199 9.217707 9.241427 6.816880 26 27 28 29 30 26 H 0.000000 27 H 2.483521 0.000000 28 H 3.151842 1.781531 0.000000 29 H 3.052531 4.732289 4.420581 0.000000 30 H 3.663421 5.606361 5.975978 2.355985 0.000000 31 H 2.529858 4.482175 5.256882 2.920959 1.644613 32 H 3.583425 5.903176 6.012981 3.858175 4.312891 33 H 6.356925 4.325399 4.347429 7.200884 8.019875 34 H 6.996302 4.637978 4.709322 8.301634 9.218700 35 H 6.247685 3.795099 3.811407 8.060660 9.197159 36 H 4.791620 2.487681 2.371716 6.705513 7.960656 37 H 10.263033 12.317344 12.305206 10.414252 10.671777 38 H 10.073368 12.172388 12.414617 10.519240 10.433096 39 H 12.513504 14.451776 14.469920 12.854166 13.100010 40 H 10.556245 12.270423 12.277015 11.272723 11.751894 41 H 10.385915 12.136639 12.398239 11.386556 11.553868 42 H 13.543141 15.495590 15.755738 14.150714 14.070680 43 H 12.235744 14.239386 14.611118 12.919477 12.682844 44 H 12.564793 14.861075 14.954244 12.268583 12.044524 45 H 6.846549 8.808900 8.933234 7.554244 7.918286 31 32 33 34 35 31 H 0.000000 32 H 4.022588 0.000000 33 H 7.388573 9.790235 0.000000 34 H 8.394240 10.435326 1.671066 0.000000 35 H 8.187855 9.436755 3.436742 2.275997 0.000000 36 H 6.949691 7.820701 3.956191 3.430743 1.667879 37 H 10.589110 6.850790 16.431094 16.836903 15.397421 38 H 10.203348 6.805816 16.371947 16.773295 15.371503 39 H 12.933456 9.219211 18.639355 18.931973 17.354533 40 H 11.374002 7.570749 16.482558 16.641531 14.949240 41 H 11.032704 7.545724 16.436136 16.587877 14.931126 42 H 13.776781 10.395702 19.768765 20.034528 18.465568 43 H 12.343561 9.157958 18.507611 18.816396 17.328325 44 H 12.240373 9.055714 18.843753 19.451533 18.241087 45 H 7.514120 3.750947 13.003631 13.351348 11.913497 36 37 38 39 40 36 H 0.000000 37 H 13.751324 0.000000 38 H 13.758769 1.764362 0.000000 39 H 15.737082 2.481828 3.053830 0.000000 40 H 13.361194 2.489630 3.060839 2.651591 0.000000 41 H 13.377837 3.056709 2.508715 3.183175 1.762907 42 H 16.890633 4.171014 3.657940 2.360204 4.152017 43 H 15.762743 3.662613 2.516306 2.920775 3.970111 44 H 16.595772 3.539549 3.556140 3.853834 5.667671 45 H 10.280885 3.571130 3.544947 5.674703 3.864403 41 42 43 44 45 41 H 0.000000 42 H 3.623031 0.000000 43 H 2.938928 1.646169 0.000000 44 H 5.685387 4.333631 4.031924 0.000000 45 H 3.851699 6.865839 5.795530 6.513522 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.951880 0.863989 -0.160963 2 6 0 4.405253 0.836430 -0.134248 3 6 0 6.545544 -0.559983 -0.144431 4 6 0 3.702186 2.218022 -0.161612 5 7 0 7.946362 -0.543445 -0.025888 6 6 0 2.227702 2.163273 -0.183939 7 7 0 4.153604 3.028485 0.983753 8 6 0 8.733076 -1.563624 0.009371 9 8 0 1.572431 3.202778 -0.274028 10 8 0 1.612111 1.051390 -0.118504 11 7 0 10.027828 -1.346603 0.166386 12 7 0 8.319770 -2.821485 -0.093175 13 6 0 -6.334730 -0.549104 -0.136425 14 6 0 -7.884026 -0.580701 -0.114921 15 6 0 -5.622199 -1.924178 -0.089484 16 6 0 -8.519477 0.749567 -0.197058 17 7 0 -8.340978 -1.290119 1.093107 18 6 0 -4.153856 -1.867957 -0.091857 19 8 0 -9.745632 0.846365 -0.236860 20 8 0 -7.811377 1.806569 -0.235087 21 8 0 -3.499712 -2.907878 -0.046591 22 8 0 -3.550686 -0.748122 -0.135031 23 1 0 6.295985 1.388461 -1.058414 24 1 0 6.323018 1.415428 0.707492 25 1 0 4.060324 0.257662 -0.998511 26 1 0 4.081135 0.298297 0.764043 27 1 0 6.128222 -1.106968 0.713652 28 1 0 6.245293 -1.083462 -1.063873 29 1 0 4.023456 2.738180 -1.069422 30 1 0 3.690524 3.936995 0.931244 31 1 0 3.832710 2.574109 1.840680 32 1 0 0.691652 1.028672 -0.140884 33 1 0 10.366276 -0.440431 0.162565 34 1 0 10.642703 -2.083315 0.292885 35 1 0 8.935531 -3.561382 0.008208 36 1 0 7.388829 -3.007651 -0.279743 37 1 0 -6.015061 -0.033894 -1.048779 38 1 0 -5.989047 0.050102 0.713391 39 1 0 -8.224152 -1.162747 -0.977521 40 1 0 -5.946771 -2.520529 -0.947574 41 1 0 -5.932795 -2.455960 0.814095 42 1 0 -9.361497 -1.317069 1.084807 43 1 0 -8.056326 -0.743989 1.908202 44 1 0 -8.220076 2.629863 -0.293324 45 1 0 -2.631231 -0.711425 -0.130291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4624872 0.0373329 0.0348133 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1582.5591681791 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.05681392 A.U. after 12 cycles Convg = 0.6171D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.071100025 RMS 0.014699188 Step number 2 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00281 0.00299 0.00740 0.00741 0.01345 Eigenvalues --- 0.01346 0.01361 0.01412 0.01808 0.01913 Eigenvalues --- 0.01988 0.02390 0.02428 0.03144 0.03160 Eigenvalues --- 0.03205 0.03205 0.03232 0.03248 0.03306 Eigenvalues --- 0.03306 0.03560 0.03952 0.03963 0.03968 Eigenvalues --- 0.04040 0.04287 0.04354 0.04631 0.04672 Eigenvalues --- 0.04691 0.04692 0.04787 0.04907 0.05187 Eigenvalues --- 0.05205 0.05447 0.05894 0.06841 0.06908 Eigenvalues --- 0.08059 0.08782 0.08818 0.09985 0.11624 Eigenvalues --- 0.12015 0.12538 0.12563 0.13174 0.13956 Eigenvalues --- 0.15717 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.17488 0.17714 0.17847 0.18835 Eigenvalues --- 0.18869 0.19545 0.21923 0.21970 0.22008 Eigenvalues --- 0.22030 0.22077 0.24504 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26053 0.27251 0.27284 0.27444 0.27507 Eigenvalues --- 0.27935 0.34236 0.34254 0.34289 0.34299 Eigenvalues --- 0.34332 0.34376 0.34389 0.34393 0.34400 Eigenvalues --- 0.34414 0.34415 0.34447 0.35512 0.35521 Eigenvalues --- 0.37402 0.37569 0.38095 0.43973 0.43978 Eigenvalues --- 0.44000 0.44016 0.46172 0.46978 0.61041 Eigenvalues --- 0.61101 0.61222 0.62930 0.70656 0.72133 Eigenvalues --- 0.74239 0.76977 0.77185 0.85857 0.91577 Eigenvalues --- 0.91893 0.93782 0.94190 0.995701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 DIIS coeff's: 2.10176 -1.10176 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.10518889 RMS(Int)= 0.00307724 Iteration 2 RMS(Cart)= 0.00781777 RMS(Int)= 0.00006395 Iteration 3 RMS(Cart)= 0.00003302 RMS(Int)= 0.00006330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92360 -0.00651 -0.00445 -0.00691 -0.01136 2.91224 R2 2.91558 -0.00546 -0.00368 -0.00583 -0.00951 2.90607 R3 2.06914 0.00180 0.00121 0.00136 0.00257 2.07171 R4 2.06667 -0.00002 0.00003 -0.00014 -0.00011 2.06657 R5 2.92990 -0.00647 -0.00413 -0.00804 -0.01217 2.91773 R6 2.07087 0.00164 0.00123 0.00086 0.00209 2.07296 R7 2.07144 0.00221 0.00160 0.00133 0.00293 2.07437 R8 2.65681 0.02323 0.01415 0.01264 0.02679 2.68360 R9 2.07840 0.00684 0.00535 0.00290 0.00825 2.08665 R10 2.07832 0.00745 0.00576 0.00335 0.00911 2.08743 R11 2.78861 0.02955 0.01982 0.01906 0.03888 2.82749 R12 2.78534 0.00173 0.00193 -0.00107 0.00086 2.78620 R13 2.06828 0.00135 0.00097 0.00081 0.00179 2.07006 R14 2.43542 -0.00069 0.00499 -0.01062 -0.00563 2.42979 R15 2.32833 -0.00229 0.00769 -0.01548 -0.00779 2.32054 R16 2.40487 0.07072 0.04291 0.00082 0.04373 2.44860 R17 1.92955 -0.00141 -0.00102 -0.00047 -0.00148 1.92806 R18 1.93063 -0.00095 -0.00063 -0.00046 -0.00109 1.92954 R19 2.49854 0.05888 0.04244 -0.00393 0.03851 2.53705 R20 2.50953 0.05699 0.04065 -0.00186 0.03879 2.54832 R21 1.74046 0.05456 0.03902 -0.00444 0.03458 1.77504 R22 8.68321 0.00007 -0.00003 0.03866 0.03865 8.72185 R23 1.82797 0.03975 0.03050 -0.00173 0.02877 1.85674 R24 1.82905 0.04032 0.03121 -0.00235 0.02886 1.85792 R25 1.82912 0.04135 0.03184 -0.00213 0.02972 1.85884 R26 1.82837 0.03949 0.03045 -0.00202 0.02843 1.85680 R27 2.92863 -0.00675 -0.00441 -0.00800 -0.01240 2.91623 R28 2.92800 -0.00490 -0.00286 -0.00699 -0.00985 2.91815 R29 2.07011 0.00024 0.00039 -0.00053 -0.00014 2.06997 R30 2.07072 0.00092 0.00085 -0.00002 0.00083 2.07156 R31 2.79025 0.02918 0.01952 0.01913 0.03864 2.82889 R32 2.78465 0.00148 0.00164 -0.00087 0.00076 2.78541 R33 2.06883 0.00132 0.00093 0.00087 0.00180 2.07064 R34 2.77680 0.02544 0.01751 0.01472 0.03223 2.80903 R35 2.06776 0.00115 0.00071 0.00109 0.00179 2.06955 R36 2.06639 0.00040 0.00029 0.00024 0.00053 2.06693 R37 2.32552 -0.00238 0.00735 -0.01494 -0.00759 2.31793 R38 2.40531 0.06908 0.04193 0.00102 0.04295 2.44825 R39 1.92924 -0.00148 -0.00108 -0.00047 -0.00155 1.92769 R40 1.93054 -0.00095 -0.00064 -0.00044 -0.00108 1.92946 R41 2.32320 -0.00337 0.00660 -0.01467 -0.00807 2.31513 R42 2.40501 0.07110 0.04263 0.00178 0.04441 2.44942 R43 1.74044 0.05558 0.03951 -0.00409 0.03542 1.77585 R44 8.69160 0.00042 0.00035 0.03845 0.03880 8.73040 R45 1.73892 0.05458 0.03918 -0.00475 0.03443 1.77336 A1 1.94769 0.00027 -0.00020 0.00408 0.00387 1.95156 A2 1.91437 0.00062 0.00055 0.00207 0.00263 1.91701 A3 1.91190 0.00115 0.00091 0.00704 0.00795 1.91984 A4 1.90704 -0.00073 -0.00041 -0.00477 -0.00519 1.90185 A5 1.90316 -0.00059 -0.00033 -0.00096 -0.00134 1.90183 A6 1.87832 -0.00078 -0.00054 -0.00794 -0.00851 1.86981 A7 2.02322 -0.00898 -0.00579 -0.01387 -0.01961 2.00361 A8 1.88646 0.00428 0.00279 0.01095 0.01369 1.90015 A9 1.89493 0.00352 0.00225 0.00903 0.01125 1.90618 A10 1.89018 0.00161 0.00102 -0.00071 0.00039 1.89056 A11 1.89425 0.00248 0.00161 0.00231 0.00398 1.89824 A12 1.86916 -0.00262 -0.00168 -0.00761 -0.00938 1.85977 A13 1.95350 -0.00884 -0.00633 -0.00746 -0.01372 1.93978 A14 1.89797 -0.00149 -0.00169 -0.00388 -0.00555 1.89242 A15 1.90212 -0.00127 -0.00154 -0.00776 -0.00931 1.89281 A16 1.89455 0.00823 0.00645 0.02433 0.03073 1.92528 A17 1.92634 0.00656 0.00528 0.01312 0.01828 1.94463 A18 1.88803 -0.00314 -0.00209 -0.01900 -0.02144 1.86659 A19 2.00458 -0.00125 -0.00120 0.00275 0.00148 2.00606 A20 1.91493 0.00122 0.00058 0.01047 0.01099 1.92593 A21 1.88077 0.00180 0.00123 0.00705 0.00827 1.88904 A22 1.91578 0.00151 0.00156 0.00346 0.00495 1.92073 A23 1.87379 -0.00213 -0.00129 -0.02026 -0.02155 1.85225 A24 1.86849 -0.00127 -0.00095 -0.00475 -0.00576 1.86273 A25 2.21582 -0.03122 -0.01901 -0.04738 -0.06639 2.14943 A26 2.09579 0.00336 -0.00234 0.02216 0.01968 2.11548 A27 2.11178 -0.02653 -0.01908 -0.02886 -0.04808 2.06369 A28 2.07560 0.02317 0.02143 0.00687 0.02816 2.10376 A29 1.88639 0.00028 -0.00009 0.00120 0.00111 1.88750 A30 1.88709 0.00378 0.00276 0.00655 0.00931 1.89640 A31 1.87172 -0.00238 -0.00166 -0.00756 -0.00922 1.86251 A32 2.06133 0.00648 0.00437 0.00822 0.01258 2.07391 A33 2.16240 0.00469 0.00075 0.01531 0.01604 2.17844 A34 2.05943 -0.01116 -0.00511 -0.02346 -0.02858 2.03084 A35 2.09872 -0.02138 -0.01200 -0.06079 -0.07279 2.02592 A36 2.46829 -0.01429 -0.00819 -0.04341 -0.05160 2.41669 A37 0.36966 0.00710 0.00381 0.01737 0.02118 0.39084 A38 2.08969 -0.00691 -0.00452 -0.01682 -0.02136 2.06833 A39 2.10910 0.00756 0.00576 0.01388 0.01961 2.12872 A40 2.08435 -0.00066 -0.00124 0.00285 0.00158 2.08594 A41 2.11527 0.00615 0.00457 0.01192 0.01650 2.13176 A42 2.09047 -0.00199 -0.00106 -0.00621 -0.00727 2.08320 A43 2.07741 -0.00416 -0.00351 -0.00570 -0.00922 2.06819 A44 2.02775 -0.01474 -0.00937 -0.02439 -0.03366 1.99409 A45 1.88901 0.00393 0.00243 0.00593 0.00850 1.89751 A46 1.89205 0.00419 0.00259 0.00476 0.00741 1.89946 A47 1.88434 0.00573 0.00373 0.01294 0.01667 1.90101 A48 1.89307 0.00523 0.00338 0.00943 0.01276 1.90584 A49 1.87200 -0.00384 -0.00246 -0.00800 -0.01062 1.86137 A50 1.99445 -0.00005 -0.00034 0.00558 0.00516 1.99961 A51 1.90837 0.00058 0.00012 0.00976 0.00980 1.91816 A52 1.88651 0.00150 0.00101 0.00600 0.00704 1.89354 A53 1.92398 0.00128 0.00139 0.00365 0.00492 1.92890 A54 1.87701 -0.00242 -0.00149 -0.02065 -0.02214 1.85488 A55 1.86883 -0.00101 -0.00076 -0.00560 -0.00641 1.86241 A56 2.01034 0.00230 0.00109 0.00780 0.00888 2.01922 A57 1.90023 0.00277 0.00184 0.01100 0.01288 1.91311 A58 1.90287 0.00121 0.00079 0.00959 0.01036 1.91323 A59 1.89230 -0.00353 -0.00204 -0.01452 -0.01663 1.87567 A60 1.87945 -0.00129 -0.00055 -0.00384 -0.00451 1.87494 A61 1.87414 -0.00182 -0.00135 -0.01176 -0.01326 1.86088 A62 2.09610 0.00150 -0.00382 0.02071 0.01662 2.11271 A63 2.10646 -0.02570 -0.01871 -0.02709 -0.04607 2.06039 A64 2.08061 0.02421 0.02254 0.00663 0.02889 2.10950 A65 1.89233 -0.00007 -0.00037 -0.00003 -0.00039 1.89194 A66 1.88632 0.00408 0.00301 0.00642 0.00943 1.89575 A67 1.87457 -0.00266 -0.00185 -0.00953 -0.01137 1.86320 A68 2.09356 0.00727 0.00038 0.02671 0.02709 2.12065 A69 2.10286 -0.02850 -0.01978 -0.03384 -0.05362 2.04923 A70 2.08676 0.02123 0.01941 0.00714 0.02654 2.11330 A71 2.09134 -0.03318 -0.01980 -0.09129 -0.11109 1.98025 A72 2.46085 -0.01440 -0.00823 -0.04411 -0.05234 2.40851 A73 2.10420 -0.02181 -0.01223 -0.06190 -0.07412 2.03008 A74 0.35679 0.00741 0.00399 0.01781 0.02180 0.37859 A75 2.76880 -0.00713 -0.00385 -0.01721 -0.02105 2.74774 A76 2.78774 -0.00738 -0.00397 -0.01791 -0.02188 2.76586 D1 -3.13193 0.00034 0.00021 0.00835 0.00858 -3.12336 D2 -1.00726 -0.00039 -0.00025 0.00639 0.00609 -1.00117 D3 1.01463 0.00064 0.00041 0.00798 0.00844 1.02307 D4 -1.01605 0.00002 -0.00006 0.00642 0.00637 -1.00968 D5 1.10861 -0.00071 -0.00052 0.00446 0.00389 1.11250 D6 3.13050 0.00032 0.00014 0.00605 0.00624 3.13674 D7 1.04193 0.00013 0.00014 0.00217 0.00231 1.04424 D8 -3.11659 -0.00061 -0.00032 0.00021 -0.00018 -3.11677 D9 -1.09470 0.00043 0.00034 0.00180 0.00218 -1.09253 D10 -3.03208 -0.00122 -0.00085 -0.05648 -0.05731 -3.08939 D11 -0.93912 0.00254 0.00211 -0.03339 -0.03132 -0.97044 D12 1.11543 -0.00279 -0.00224 -0.06274 -0.06496 1.05047 D13 1.13097 -0.00168 -0.00114 -0.05850 -0.05961 1.07136 D14 -3.05925 0.00208 0.00183 -0.03542 -0.03362 -3.09288 D15 -1.00471 -0.00325 -0.00253 -0.06477 -0.06726 -1.07197 D16 -0.91767 0.00001 -0.00006 -0.04568 -0.04573 -0.96340 D17 1.17529 0.00376 0.00290 -0.02259 -0.01975 1.15555 D18 -3.05334 -0.00156 -0.00145 -0.05194 -0.05338 -3.10673 D19 3.10531 -0.00156 -0.00114 -0.06988 -0.07102 3.03428 D20 -1.01037 0.00050 0.00052 -0.05479 -0.05427 -1.06464 D21 1.01822 0.00064 0.00039 -0.05092 -0.05049 0.96773 D22 0.98262 -0.00222 -0.00159 -0.07410 -0.07573 0.90688 D23 -3.13306 -0.00016 0.00007 -0.05902 -0.05898 3.09114 D24 -1.10447 -0.00002 -0.00007 -0.05515 -0.05520 -1.15967 D25 -1.04089 -0.00131 -0.00100 -0.06596 -0.06697 -1.10786 D26 1.12662 0.00075 0.00066 -0.05087 -0.05022 1.07640 D27 -3.12798 0.00089 0.00052 -0.04700 -0.04644 3.10877 D28 -3.13476 0.00037 0.00030 0.00273 0.00304 -3.13172 D29 1.05346 0.00228 0.00202 -0.00385 -0.00161 1.05185 D30 -1.01296 -0.00269 -0.00226 -0.00308 -0.00558 -1.01854 D31 -3.07822 -0.00048 -0.00038 -0.01729 -0.01765 -3.09588 D32 0.05669 0.00118 0.00082 0.01245 0.01322 0.06991 D33 1.03790 -0.00239 -0.00151 -0.03609 -0.03756 1.00034 D34 -2.11037 -0.00073 -0.00032 -0.00634 -0.00669 -2.11706 D35 -0.98727 -0.00050 -0.00049 -0.02108 -0.02153 -1.00879 D36 2.14765 0.00116 0.00070 0.00867 0.00934 2.15699 D37 3.12244 0.00133 0.00101 0.02499 0.02596 -3.13478 D38 -1.13997 0.00065 0.00046 0.02015 0.02057 -1.11940 D39 -0.94240 0.00171 0.00102 0.03858 0.03962 -0.90277 D40 1.07837 0.00102 0.00046 0.03375 0.03423 1.11260 D41 1.08612 -0.00073 -0.00022 0.01380 0.01360 1.09971 D42 3.10688 -0.00141 -0.00078 0.00896 0.00820 3.11509 D43 -3.10630 -0.00191 -0.00134 -0.02579 -0.02724 -3.13354 D44 0.02662 -0.00114 -0.00074 -0.01598 -0.01662 0.01000 D45 -3.13200 -0.00102 -0.00068 -0.01640 -0.01713 3.13406 D46 -3.12150 -0.00090 -0.00061 -0.01718 -0.01784 -3.13933 D47 0.00299 0.00055 0.00038 0.01307 0.01350 0.01649 D48 0.01349 0.00067 0.00046 0.01228 0.01279 0.02629 D49 -0.10560 0.00229 0.00169 0.02760 0.02925 -0.07634 D50 3.02697 0.00138 0.00106 0.01553 0.01656 3.04352 D51 3.04415 0.00149 0.00110 0.01818 0.01932 3.06347 D52 -0.10648 0.00058 0.00047 0.00611 0.00662 -0.09985 D53 -3.05625 -0.00150 -0.00111 -0.01863 -0.01972 -3.07597 D54 0.09428 -0.00165 -0.00127 -0.01945 -0.02070 0.07358 D55 0.07668 -0.00065 -0.00046 -0.00867 -0.00915 0.06753 D56 -3.05598 -0.00080 -0.00062 -0.00950 -0.01013 -3.06611 D57 3.13350 0.00009 0.00007 -0.00039 -0.00032 3.13319 D58 0.01004 0.00029 0.00021 -0.00158 -0.00140 0.00863 D59 -0.07786 0.00006 0.00003 0.01027 0.01031 -0.06755 D60 -0.05275 0.00021 0.00014 0.00815 0.00828 -0.04447 D61 -3.11485 0.00141 0.00102 0.05965 0.06070 -3.05415 D62 1.00265 -0.00069 -0.00065 0.04315 0.04250 1.04515 D63 -1.02601 -0.00062 -0.00037 0.04125 0.04087 -0.98514 D64 -0.99273 0.00182 0.00137 0.06441 0.06581 -0.92692 D65 3.12477 -0.00028 -0.00030 0.04791 0.04761 -3.11081 D66 1.09611 -0.00021 -0.00002 0.04602 0.04598 1.14208 D67 1.03234 0.00159 0.00111 0.06064 0.06177 1.09411 D68 -1.13334 -0.00051 -0.00056 0.04414 0.04357 -1.08978 D69 3.12118 -0.00044 -0.00028 0.04225 0.04194 -3.12007 D70 -3.12725 -0.00040 -0.00025 0.01269 0.01241 -3.11485 D71 1.02677 0.00047 0.00024 0.01777 0.01798 1.04475 D72 -1.01284 0.00042 0.00038 0.02032 0.02071 -0.99213 D73 1.03134 0.00009 0.00005 0.01157 0.01170 1.04303 D74 -1.09782 0.00097 0.00054 0.01665 0.01727 -1.08055 D75 -3.13744 0.00092 0.00069 0.01921 0.02000 -3.11744 D76 -0.99180 -0.00114 -0.00075 0.00922 0.00839 -0.98340 D77 -3.12095 -0.00027 -0.00026 0.01430 0.01396 -3.10699 D78 1.12262 -0.00032 -0.00012 0.01685 0.01669 1.13931 D79 3.09606 0.00085 0.00065 0.02587 0.02647 3.12254 D80 -0.03865 -0.00115 -0.00080 -0.01623 -0.01699 -0.05564 D81 -1.02982 0.00258 0.00165 0.04580 0.04740 -0.98242 D82 2.11865 0.00058 0.00020 0.00370 0.00394 2.12259 D83 1.00190 0.00068 0.00064 0.02933 0.02993 1.03184 D84 -2.13281 -0.00131 -0.00082 -0.01277 -0.01353 -2.14634 D85 -3.12444 -0.00076 -0.00060 -0.00925 -0.00982 -3.13426 D86 1.13191 0.00024 0.00018 -0.00141 -0.00120 1.13071 D87 0.95225 -0.00201 -0.00123 -0.02597 -0.02722 0.92503 D88 -1.07458 -0.00101 -0.00045 -0.01813 -0.01860 -1.09318 D89 -1.08457 0.00076 0.00025 -0.00015 0.00008 -1.08449 D90 -3.11140 0.00176 0.00102 0.00769 0.00870 -3.10270 D91 3.13240 0.00002 0.00002 0.00560 0.00564 3.13804 D92 -0.00418 -0.00008 -0.00007 0.00430 0.00425 0.00007 D93 -1.01737 0.00251 0.00161 0.01420 0.01572 -1.00165 D94 2.12924 0.00241 0.00152 0.01290 0.01433 2.14357 D95 1.00531 -0.00211 -0.00132 -0.00911 -0.01035 0.99496 D96 -2.13127 -0.00221 -0.00141 -0.01041 -0.01174 -2.14301 D97 3.13278 0.00128 0.00087 0.02485 0.02585 -3.12456 D98 -0.00200 -0.00061 -0.00043 -0.01693 -0.01749 -0.01949 D99 3.11980 0.00010 0.00007 0.00111 0.00117 3.12097 D100 3.13367 0.00008 0.00004 0.00153 0.00158 3.13525 D101 -0.01679 0.00004 0.00004 -0.00025 -0.00022 -0.01702 D102 -0.00293 0.00002 0.00001 0.00018 0.00020 -0.00273 D103 -0.01767 -0.00009 -0.00005 0.00860 0.00854 -0.00913 D104 -0.05186 0.00020 0.00014 0.00793 0.00808 -0.04378 D105 -3.10568 0.00019 0.00014 -0.00086 -0.00073 -3.10641 D106 0.01092 0.00028 0.00021 -0.00179 -0.00161 0.00932 Item Value Threshold Converged? Maximum Force 0.071100 0.002500 NO RMS Force 0.014699 0.001667 NO Maximum Displacement 0.641594 0.010000 NO RMS Displacement 0.106410 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541090 0.000000 3 C 1.537824 2.549771 0.000000 4 C 2.599015 1.543997 3.952588 0.000000 5 N 2.440672 3.803268 1.420101 5.038052 0.000000 6 C 3.941023 2.563370 5.110195 1.496244 6.333822 7 N 3.049483 2.478076 4.462275 1.474392 5.325894 8 C 3.670855 4.918327 2.380565 6.247233 1.285789 9 O 4.964521 3.707973 6.241049 2.377121 7.396870 10 O 4.308221 2.773879 5.157374 2.398427 6.511035 11 N 4.683921 6.063780 3.596706 7.281168 2.262809 12 N 4.342952 5.298075 2.833527 6.766670 2.334873 13 C 12.366059 10.834864 12.899395 10.425803 14.318241 14 C 13.906024 12.373419 14.440751 11.936590 15.859881 15 C 11.912877 10.412359 12.274142 10.221900 13.691013 16 C 14.518333 12.982146 15.182257 12.382233 16.592055 17 N 14.489321 12.961029 14.959714 12.594319 16.376601 18 C 10.464358 8.976288 10.794315 8.865532 12.210087 19 O 15.741895 14.205890 16.408614 13.590088 17.818581 20 O 13.814964 12.287152 14.583332 11.568367 15.976846 21 O 10.160300 8.731878 10.321395 8.833372 11.719094 22 O 9.658636 8.137692 10.143319 7.862336 11.562951 23 H 1.096301 2.173350 2.159343 2.836702 2.702664 24 H 1.093579 2.173392 2.157313 2.853108 2.654517 25 H 2.161441 1.096962 2.757766 2.156864 4.088279 26 H 2.166444 1.097710 2.773360 2.163121 4.071231 27 H 2.158178 2.738709 1.104207 4.200882 2.079553 28 H 2.158771 2.776055 1.104618 4.216129 2.093459 29 H 2.793796 2.154606 4.216121 1.095430 5.150274 30 H 3.976540 3.356649 5.436067 2.037599 6.265627 31 H 3.403685 2.697302 4.613816 2.044392 5.540826 32 H 5.246403 3.711868 6.061377 3.242467 7.429470 33 H 4.672357 6.154328 3.866191 7.218656 2.446770 34 H 5.601684 6.929408 4.412081 8.199070 3.162280 35 H 5.321377 6.270117 3.815775 7.746412 3.217700 36 H 4.068251 4.773154 2.537221 6.294582 2.573028 37 H 12.043559 10.521363 12.633534 10.047860 14.044391 38 H 12.000758 10.460937 12.601901 9.977041 14.015068 39 H 14.339590 12.822972 14.812324 12.452498 16.229309 40 H 12.391455 10.918455 12.686746 10.793428 14.094467 41 H 12.395089 10.905530 12.698409 10.774156 14.108501 42 H 15.499695 13.969699 15.975694 13.582793 17.393083 43 H 14.246245 12.716603 14.769507 12.292957 16.178826 44 H 14.385910 12.869737 15.218992 12.066736 16.598854 45 H 8.733524 7.217368 9.205094 6.997695 10.624790 6 7 8 9 10 6 C 0.000000 7 N 2.434174 0.000000 8 C 7.477018 6.563620 0.000000 9 O 1.227977 2.899881 8.581920 0.000000 10 O 1.295745 3.420734 7.525640 2.191750 0.000000 11 N 8.596028 7.460185 1.342549 9.647880 8.748617 12 N 7.823047 7.233596 1.348515 8.997647 7.646305 13 C 8.979167 11.154841 15.097715 8.736495 8.129170 14 C 10.478530 12.634718 16.631697 10.178921 9.658523 15 C 8.854568 11.031571 14.368354 8.824813 7.841965 16 C 10.893554 13.013344 17.440063 10.431941 10.218512 17 N 11.165445 13.205512 17.105555 10.927405 10.294247 18 C 7.547205 9.716356 12.882023 7.637772 6.470422 19 O 12.098990 14.202716 18.664099 11.608500 11.440480 20 O 10.072236 12.152703 16.889292 9.506470 9.514388 21 O 7.635148 9.736913 12.290417 7.917018 6.449353 22 O 6.478897 8.678942 12.334741 6.457775 5.499152 23 H 4.203601 3.404508 3.928592 5.097855 4.727931 24 H 4.275739 2.733321 3.893695 5.185488 4.796413 25 H 2.744613 3.411453 5.075163 3.911624 2.631300 26 H 2.837604 2.726619 5.065418 4.006961 2.742053 27 H 5.210046 4.586529 2.721805 6.382696 5.088226 28 H 5.191669 5.031169 2.727420 6.347262 5.079426 29 H 2.085473 2.074478 6.385574 2.640153 3.092739 30 H 2.557518 1.020288 7.521438 2.554974 3.720473 31 H 2.657641 1.021067 6.704153 3.193366 3.365857 32 H 1.905593 4.164780 8.417810 2.342409 0.939311 33 H 8.610872 7.286147 2.006728 9.588355 8.906750 34 H 9.480499 8.390354 2.041244 10.557976 9.563866 35 H 8.784763 8.195172 2.048769 9.966684 8.564669 36 H 7.219680 6.886105 2.020695 8.422074 6.920005 37 H 8.588652 10.847688 14.858339 8.287504 7.803104 38 H 8.522098 10.585011 14.837557 8.223579 7.733416 39 H 11.011231 13.245669 16.959246 10.761409 10.147762 40 H 9.452617 11.701930 14.724992 9.463101 8.413087 41 H 9.438523 11.506185 14.745617 9.453414 8.393865 42 H 12.144600 14.186363 18.120673 11.872932 11.292009 43 H 10.866766 12.801495 16.941614 10.586632 10.048075 44 H 10.573353 12.603134 17.547320 9.920341 10.105812 45 H 5.651046 7.849041 11.399056 5.735768 4.615405 11 12 13 14 15 11 N 0.000000 12 N 2.286607 0.000000 13 C 16.419741 14.785251 0.000000 14 C 17.955885 16.299999 1.543204 0.000000 15 C 15.705907 13.937744 1.544217 2.593035 0.000000 16 C 18.745122 17.203156 2.558029 1.496984 3.936303 17 N 18.434333 16.721906 2.470377 1.473974 3.020507 18 C 14.219661 12.457799 2.566038 3.938127 1.486475 19 O 19.970296 18.418003 3.701788 2.374792 4.958202 20 O 18.170904 16.745370 2.761070 2.396566 4.298850 21 O 13.632939 11.760009 3.708497 4.956927 2.369342 22 O 13.657031 12.036098 2.763231 4.299901 2.379874 23 H 4.787220 4.732253 12.764951 14.298814 12.371440 24 H 4.729281 4.730193 12.877515 14.408077 12.478395 25 H 6.288858 5.268796 10.411536 11.952467 9.921612 26 H 6.260267 5.287429 10.542415 12.075953 10.050877 27 H 3.973739 2.849244 12.595169 14.127098 11.908854 28 H 3.989223 2.832748 12.548083 14.083686 11.867994 29 H 7.329715 7.011213 10.913617 12.410079 10.770723 30 H 8.375106 8.225800 11.031032 12.471796 11.049856 31 H 7.648326 7.264116 10.858163 12.330554 10.688425 32 H 9.657266 8.477072 7.211375 8.735945 6.983094 33 H 0.982545 3.177234 16.763785 18.305547 16.127257 34 H 0.983167 2.492084 17.087829 18.616563 16.312265 35 H 2.496410 0.983655 15.517639 17.018732 14.610706 36 H 3.181528 0.982578 13.858985 15.367392 12.986050 37 H 16.168794 14.595096 1.095381 2.160172 2.163652 38 H 16.147320 14.584241 1.096220 2.162239 2.167839 39 H 18.288982 16.576118 2.157489 1.095733 2.796535 40 H 16.063858 14.240792 2.172403 2.840243 1.095161 41 H 16.084179 14.268852 2.171456 2.816823 1.093770 42 H 19.450308 17.729827 3.352585 2.040198 3.946473 43 H 18.258468 16.606718 2.693041 2.043543 3.379809 44 H 18.812826 17.453434 3.700691 3.224939 5.238015 45 H 12.720206 11.114136 3.700015 5.237942 3.226794 16 17 18 19 20 16 C 0.000000 17 N 2.441379 0.000000 18 C 5.122418 4.388760 0.000000 19 O 1.226595 2.898692 6.241920 0.000000 20 O 1.295560 3.427425 5.193454 2.193974 0.000000 21 O 6.240446 5.239051 1.225115 7.310980 6.395168 22 O 5.188955 4.937712 1.296179 6.392471 4.933453 23 H 14.852178 14.974917 10.942059 16.069803 14.104787 24 H 14.978794 14.939393 11.046095 16.196855 14.240089 25 H 12.610645 12.597270 8.474472 13.834914 11.964499 26 H 12.750291 12.549258 8.605482 13.972941 12.112787 27 H 14.925695 14.545817 10.427779 16.148528 14.379101 28 H 14.863547 14.652368 10.389351 16.085982 14.307019 29 H 12.789767 13.167043 9.441754 13.986569 11.929830 30 H 12.736196 13.082565 9.806853 13.902086 11.803954 31 H 12.760560 12.797733 9.374525 13.948029 11.947898 32 H 9.280023 9.393754 5.650109 10.501647 8.577678 33 H 19.030049 18.819671 14.644587 20.256577 18.397320 34 H 19.453218 19.061944 14.827009 20.675669 18.920060 35 H 17.966196 17.406574 13.139984 19.174541 17.550104 36 H 16.294111 15.784463 11.509116 17.505105 15.865576 37 H 2.751410 3.408035 2.817997 3.921861 2.631072 38 H 2.825157 2.724153 2.797677 3.988563 2.722001 39 H 2.088315 2.074105 4.202038 2.648347 3.089819 40 H 4.208543 3.394284 2.094350 5.109820 4.720561 41 H 4.242007 2.667257 2.092785 5.138981 4.771018 42 H 2.579661 1.020089 5.361396 2.570570 3.745120 43 H 2.656829 1.021027 4.551906 3.175323 3.369981 44 H 1.879091 4.150712 6.111999 2.306931 0.939741 45 H 6.095771 5.843269 1.907657 7.307107 5.760945 21 22 23 24 25 21 O 0.000000 22 O 2.195601 0.000000 23 H 10.687103 10.094161 0.000000 24 H 10.783450 10.202054 1.761851 0.000000 25 H 8.177347 7.695761 2.517365 3.068975 0.000000 26 H 8.303081 7.831265 3.073865 2.516328 1.759144 27 H 9.901252 9.839497 3.061697 2.514123 3.034590 28 H 9.870325 9.796590 2.483519 3.060057 2.527821 29 H 9.451371 8.407976 2.587703 3.137359 2.506164 30 H 9.953162 8.691405 4.168990 3.664866 4.169549 31 H 9.363166 8.383216 4.014170 3.013552 3.664536 32 H 5.737676 4.619929 5.640844 5.725348 3.498009 33 H 14.124965 14.008596 4.640338 4.585730 6.474494 34 H 14.181097 14.326231 5.736834 5.661134 7.105513 35 H 12.383869 12.784420 5.689285 5.668716 6.215720 36 H 10.794018 11.118118 4.552919 4.598400 4.628546 37 H 3.981514 2.712475 12.355981 12.595576 10.051733 38 H 3.965511 2.669701 12.439674 12.431367 10.140955 39 H 5.093132 4.735410 14.698164 14.907210 12.320294 40 H 2.652410 3.088000 12.803295 13.027839 10.336278 41 H 2.648806 3.086310 12.929464 12.915183 10.467023 42 H 6.180474 5.926570 15.974651 15.949503 13.601231 43 H 5.448444 4.923192 14.763204 14.628279 12.435538 44 H 7.319906 5.782982 14.640814 14.783482 12.577689 45 H 2.353904 0.938421 9.183252 9.288095 6.771524 26 27 28 29 30 26 H 0.000000 27 H 2.504063 0.000000 28 H 3.112999 1.774980 0.000000 29 H 3.056330 4.713660 4.380868 0.000000 30 H 3.647892 5.601316 5.957677 2.357656 0.000000 31 H 2.515970 4.489885 5.238520 2.923046 1.637919 32 H 3.622364 5.953025 5.929913 3.855800 4.308846 33 H 6.448106 4.374425 4.371643 7.176920 8.141470 34 H 7.061177 4.669935 4.712282 8.275138 9.319687 35 H 6.217710 3.764482 3.775560 7.992822 9.191090 36 H 4.695124 2.404515 2.321118 6.609205 7.881792 37 H 10.336905 12.420445 12.243035 10.438854 10.686987 38 H 10.122992 12.264737 12.340268 10.516731 10.420585 39 H 12.562779 14.527105 14.380923 12.883250 13.118926 40 H 10.610203 12.361534 12.195863 11.283208 11.749962 41 H 10.446718 12.247493 12.335242 11.401747 11.555680 42 H 13.565722 15.565003 15.660708 14.139686 14.039920 43 H 12.268592 14.328371 14.535324 12.903990 12.645615 44 H 12.731465 15.045433 14.965107 12.385983 12.189122 45 H 6.908078 8.905000 8.864843 7.567118 7.919410 31 32 33 34 35 31 H 0.000000 32 H 4.056324 0.000000 33 H 7.555835 9.834617 0.000000 34 H 8.532242 10.457700 1.698184 0.000000 35 H 8.197309 9.375731 3.473887 2.297964 0.000000 36 H 6.871409 7.711399 3.998533 3.470854 1.689780 37 H 10.647874 6.879683 16.479165 16.862889 15.353036 38 H 10.238810 6.811908 16.458703 16.838183 15.341352 39 H 12.980759 9.238281 18.667079 18.926372 17.268828 40 H 11.411181 7.578277 16.513175 16.644343 14.883650 41 H 11.077390 7.561900 16.535993 16.660117 14.909415 42 H 13.783993 10.385916 19.836600 20.075740 18.408823 43 H 12.353415 9.152277 18.616242 18.904121 17.310910 44 H 12.428952 9.177382 19.003012 19.584291 18.277234 45 H 7.557822 3.763977 13.070511 13.393376 11.872870 36 37 38 39 40 36 H 0.000000 37 H 13.680285 0.000000 38 H 13.679459 1.757731 0.000000 39 H 15.629595 2.507523 3.057833 0.000000 40 H 13.277035 2.504121 3.071479 2.601120 0.000000 41 H 13.314732 3.067147 2.530365 3.101995 1.755266 42 H 16.789525 4.172975 3.649441 2.354799 4.156621 43 H 15.687778 3.666158 2.517054 2.922353 4.007002 44 H 16.589710 3.508869 3.606244 3.836510 5.633216 45 H 10.202264 3.584397 3.537861 5.658838 3.858760 41 42 43 44 45 41 H 0.000000 42 H 3.588828 0.000000 43 H 2.965442 1.638150 0.000000 44 H 5.693743 4.307782 4.039873 0.000000 45 H 3.854698 6.841068 5.786263 6.574438 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.953028 0.859576 -0.121873 2 6 0 4.415242 0.820373 -0.028949 3 6 0 6.564114 -0.551065 -0.082240 4 6 0 3.727476 2.201462 -0.088109 5 7 0 7.983010 -0.495253 -0.099705 6 6 0 2.232830 2.160085 -0.143493 7 7 0 4.168415 3.042493 1.039752 8 6 0 8.728183 -1.542978 -0.084113 9 8 0 1.570996 3.189814 -0.241271 10 8 0 1.647807 1.007090 -0.058012 11 7 0 10.061838 -1.388977 -0.093389 12 7 0 8.272144 -2.811828 -0.060812 13 6 0 -6.335164 -0.525950 -0.131372 14 6 0 -7.876547 -0.596488 -0.106031 15 6 0 -5.635668 -1.899260 -0.034767 16 6 0 -8.563285 0.716775 -0.317439 17 7 0 -8.329721 -1.220129 1.150275 18 6 0 -4.149633 -1.866001 -0.020594 19 8 0 -9.787224 0.794315 -0.339730 20 8 0 -7.827889 1.776884 -0.435070 21 8 0 -3.486992 -2.893523 0.056938 22 8 0 -3.578039 -0.704699 -0.089426 23 1 0 6.257034 1.353604 -1.052137 24 1 0 6.362752 1.447748 0.704018 25 1 0 4.025749 0.205751 -0.849838 26 1 0 4.122253 0.319699 0.902957 27 1 0 6.211737 -1.058521 0.832960 28 1 0 6.172435 -1.125953 -0.940304 29 1 0 4.052004 2.707024 -1.004108 30 1 0 3.690329 3.941274 0.971836 31 1 0 3.857796 2.609744 1.910856 32 1 0 0.709086 1.017017 -0.089796 33 1 0 10.428498 -0.481313 -0.177659 34 1 0 10.674600 -2.152224 -0.000689 35 1 0 8.877485 -3.584350 0.005129 36 1 0 7.305287 -2.977357 -0.117784 37 1 0 -6.021043 -0.031699 -1.057064 38 1 0 -5.996425 0.110006 0.694773 39 1 0 -8.207931 -1.250883 -0.920023 40 1 0 -5.942393 -2.528119 -0.877283 41 1 0 -5.960476 -2.413736 0.874160 42 1 0 -9.348916 -1.261536 1.139861 43 1 0 -8.067752 -0.613278 1.928478 44 1 0 -8.324876 2.566022 -0.550739 45 1 0 -2.639751 -0.701287 -0.073996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4660034 0.0371984 0.0347426 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1578.8103225111 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.09747616 A.U. after 13 cycles Convg = 0.3914D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.046831881 RMS 0.009118254 Step number 3 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00283 0.00299 0.00740 0.00741 0.01344 Eigenvalues --- 0.01360 0.01371 0.01412 0.01808 0.01936 Eigenvalues --- 0.02022 0.02408 0.02427 0.03198 0.03205 Eigenvalues --- 0.03232 0.03236 0.03250 0.03286 0.03299 Eigenvalues --- 0.03308 0.03521 0.03951 0.03957 0.03963 Eigenvalues --- 0.03968 0.04184 0.04234 0.04613 0.04638 Eigenvalues --- 0.04697 0.04710 0.04764 0.04960 0.05151 Eigenvalues --- 0.05172 0.05359 0.06010 0.06930 0.06989 Eigenvalues --- 0.08117 0.08528 0.08620 0.10124 0.11482 Eigenvalues --- 0.12054 0.12359 0.12425 0.13236 0.13886 Eigenvalues --- 0.14016 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16285 0.17087 0.17931 0.18055 0.18962 Eigenvalues --- 0.18968 0.19320 0.21791 0.21922 0.21956 Eigenvalues --- 0.22002 0.22082 0.24253 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25080 Eigenvalues --- 0.26821 0.27231 0.27280 0.27434 0.27519 Eigenvalues --- 0.27970 0.34235 0.34254 0.34290 0.34299 Eigenvalues --- 0.34337 0.34370 0.34390 0.34398 0.34405 Eigenvalues --- 0.34414 0.34422 0.34447 0.35503 0.35515 Eigenvalues --- 0.37006 0.37527 0.38043 0.43974 0.43980 Eigenvalues --- 0.44001 0.44018 0.46790 0.47082 0.61040 Eigenvalues --- 0.61078 0.61218 0.63112 0.68184 0.72126 Eigenvalues --- 0.72831 0.74841 0.77018 0.85078 0.91581 Eigenvalues --- 0.91894 0.93784 0.94189 1.007441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 DIIS coeff's: 2.28799 -1.11517 -0.17282 Cosine: 0.988 > 0.840 Length: 0.977 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.14320081 RMS(Int)= 0.00538143 Iteration 2 RMS(Cart)= 0.01254624 RMS(Int)= 0.00025842 Iteration 3 RMS(Cart)= 0.00010111 RMS(Int)= 0.00025594 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025594 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91224 -0.00396 -0.01549 -0.00244 -0.01794 2.89430 R2 2.90607 -0.00259 -0.01296 0.00369 -0.00926 2.89680 R3 2.07171 0.00104 0.00357 0.00016 0.00372 2.07543 R4 2.06657 0.00028 -0.00012 0.00179 0.00166 2.06823 R5 2.91773 -0.00442 -0.01638 -0.00672 -0.02310 2.89463 R6 2.07296 0.00060 0.00298 -0.00219 0.00079 2.07375 R7 2.07437 0.00132 0.00414 0.00034 0.00449 2.07886 R8 2.68360 0.01457 0.03773 0.00691 0.04464 2.72824 R9 2.08665 0.00363 0.01194 -0.00218 0.00976 2.09641 R10 2.08743 0.00393 0.01314 -0.00248 0.01065 2.09808 R11 2.82749 0.01864 0.05452 0.01113 0.06565 2.89314 R12 2.78620 -0.00015 0.00169 -0.00769 -0.00599 2.78020 R13 2.07006 0.00139 0.00252 0.00393 0.00646 2.07652 R14 2.42979 0.00199 -0.00533 0.00418 -0.00115 2.42864 R15 2.32054 -0.00581 -0.00711 -0.01495 -0.02206 2.29848 R16 2.44860 0.04625 0.06805 0.01037 0.07842 2.52703 R17 1.92806 -0.00060 -0.00217 0.00110 -0.00107 1.92700 R18 1.92954 -0.00034 -0.00155 0.00101 -0.00055 1.92899 R19 2.53705 0.03548 0.06144 0.00008 0.06152 2.59857 R20 2.54832 0.03352 0.06121 -0.00188 0.05933 2.60766 R21 1.77504 0.03413 0.05548 0.00338 0.05884 1.83388 R22 8.72185 0.00010 0.04775 0.06897 0.11674 8.83859 R23 1.85674 0.02313 0.04551 -0.00265 0.04286 1.89960 R24 1.85792 0.02246 0.04586 -0.00648 0.03938 1.89729 R25 1.85884 0.02315 0.04712 -0.00613 0.04099 1.89983 R26 1.85680 0.02273 0.04508 -0.00363 0.04145 1.89825 R27 2.91623 -0.00433 -0.01676 -0.00462 -0.02138 2.89485 R28 2.91815 -0.00404 -0.01311 -0.01088 -0.02398 2.89416 R29 2.06997 -0.00019 -0.00004 -0.00231 -0.00235 2.06762 R30 2.07156 0.00044 0.00131 -0.00076 0.00055 2.07211 R31 2.82889 0.01833 0.05413 0.01066 0.06478 2.89367 R32 2.78541 -0.00031 0.00147 -0.00763 -0.00616 2.77925 R33 2.07064 0.00142 0.00253 0.00424 0.00677 2.07741 R34 2.80903 0.01564 0.04554 0.00669 0.05223 2.86126 R35 2.06955 0.00106 0.00245 0.00269 0.00514 2.07469 R36 2.06693 0.00054 0.00075 0.00196 0.00271 2.06964 R37 2.31793 -0.00554 -0.00699 -0.01400 -0.02099 2.29694 R38 2.44825 0.04619 0.06676 0.01267 0.07943 2.52769 R39 1.92769 -0.00062 -0.00227 0.00118 -0.00108 1.92660 R40 1.92946 -0.00029 -0.00155 0.00129 -0.00025 1.92921 R41 2.31513 -0.00645 -0.00782 -0.01463 -0.02245 2.29268 R42 2.44942 0.04683 0.06880 0.01153 0.08032 2.52974 R43 1.77585 0.03550 0.05666 0.00570 0.06236 1.83821 R44 8.73040 0.00036 0.04806 0.06966 0.11771 8.84811 R45 1.77336 0.03415 0.05534 0.00339 0.05875 1.83210 A1 1.95156 0.00094 0.00471 0.00978 0.01441 1.96597 A2 1.91701 0.00023 0.00344 -0.00124 0.00228 1.91928 A3 1.91984 0.00018 0.01012 -0.00549 0.00452 1.92437 A4 1.90185 -0.00078 -0.00655 -0.00477 -0.01135 1.89050 A5 1.90183 -0.00029 -0.00176 0.00466 0.00271 1.90453 A6 1.86981 -0.00034 -0.01069 -0.00347 -0.01421 1.85560 A7 2.00361 -0.00527 -0.02613 -0.00337 -0.02933 1.97428 A8 1.90015 0.00236 0.01783 0.00139 0.01912 1.91928 A9 1.90618 0.00215 0.01463 0.00169 0.01617 1.92234 A10 1.89056 0.00118 0.00081 0.00505 0.00613 1.89669 A11 1.89824 0.00132 0.00545 -0.00399 0.00165 1.89988 A12 1.85977 -0.00154 -0.01214 -0.00057 -0.01298 1.84679 A13 1.93978 -0.00392 -0.01903 0.00966 -0.00927 1.93051 A14 1.89242 -0.00067 -0.00741 0.00647 -0.00093 1.89149 A15 1.89281 -0.00032 -0.01201 0.01079 -0.00123 1.89158 A16 1.92528 0.00388 0.04008 -0.01300 0.02702 1.95230 A17 1.94463 0.00277 0.02432 -0.01516 0.00900 1.95362 A18 1.86659 -0.00179 -0.02718 0.00181 -0.02589 1.84070 A19 2.00606 -0.00055 0.00144 0.00269 0.00398 2.01004 A20 1.92593 0.00068 0.01377 -0.00151 0.01213 1.93806 A21 1.88904 0.00087 0.01063 -0.00066 0.01001 1.89905 A22 1.92073 0.00061 0.00663 -0.00457 0.00185 1.92258 A23 1.85225 -0.00094 -0.02705 0.00773 -0.01933 1.83292 A24 1.86273 -0.00076 -0.00743 -0.00373 -0.01134 1.85139 A25 2.14943 -0.01887 -0.08825 -0.01527 -0.10352 2.04591 A26 2.11548 0.00240 0.02356 0.01052 0.03388 2.14936 A27 2.06369 -0.01457 -0.06565 0.00380 -0.06206 2.00163 A28 2.10376 0.01216 0.04180 -0.01320 0.02839 2.13215 A29 1.88750 0.00041 0.00134 0.00465 0.00599 1.89349 A30 1.89640 0.00167 0.01241 -0.00535 0.00705 1.90345 A31 1.86251 -0.00119 -0.01193 0.00329 -0.00865 1.85385 A32 2.07391 0.00262 0.01697 -0.00871 0.00823 2.08214 A33 2.17844 0.00221 0.02006 -0.00058 0.01946 2.19790 A34 2.03084 -0.00483 -0.03699 0.00932 -0.02770 2.00315 A35 2.02592 -0.01575 -0.09388 -0.05662 -0.15050 1.87542 A36 2.41669 -0.01039 -0.06645 -0.03906 -0.10551 2.31118 A37 0.39084 0.00536 0.02742 0.01753 0.04495 0.43579 A38 2.06833 -0.00364 -0.02788 0.00194 -0.02632 2.04202 A39 2.12872 0.00423 0.02612 -0.00036 0.02538 2.15409 A40 2.08594 -0.00062 0.00155 -0.00220 -0.00104 2.08490 A41 2.13176 0.00293 0.02188 -0.00706 0.01482 2.14658 A42 2.08320 -0.00032 -0.00933 0.01021 0.00088 2.08408 A43 2.06819 -0.00261 -0.01254 -0.00313 -0.01568 2.05251 A44 1.99409 -0.00905 -0.04465 -0.01087 -0.05521 1.93888 A45 1.89751 0.00257 0.01130 0.00553 0.01732 1.91483 A46 1.89946 0.00262 0.01000 0.00098 0.01105 1.91052 A47 1.90101 0.00344 0.02182 0.00355 0.02547 1.92647 A48 1.90584 0.00310 0.01688 -0.00066 0.01594 1.92178 A49 1.86137 -0.00232 -0.01393 0.00235 -0.01212 1.84926 A50 1.99961 0.00008 0.00626 0.00197 0.00808 2.00769 A51 1.91816 0.00042 0.01215 -0.00080 0.01118 1.92935 A52 1.89354 0.00070 0.00903 -0.00000 0.00914 1.90268 A53 1.92890 0.00038 0.00654 -0.00643 -0.00019 1.92871 A54 1.85488 -0.00104 -0.02784 0.00901 -0.01887 1.83601 A55 1.86241 -0.00063 -0.00818 -0.00371 -0.01205 1.85036 A56 2.01922 0.00199 0.01133 0.00951 0.02069 2.03990 A57 1.91311 0.00144 0.01652 -0.00008 0.01663 1.92974 A58 1.91323 0.00041 0.01306 -0.00209 0.01088 1.92411 A59 1.87567 -0.00222 -0.02122 -0.00248 -0.02400 1.85167 A60 1.87494 -0.00085 -0.00575 0.00070 -0.00554 1.86940 A61 1.86088 -0.00109 -0.01683 -0.00688 -0.02413 1.83675 A62 2.11271 0.00171 0.01929 0.01495 0.03242 2.14513 A63 2.06039 -0.01338 -0.06304 0.01166 -0.05319 2.00720 A64 2.10950 0.01168 0.04305 -0.02166 0.01960 2.12910 A65 1.89194 0.00011 -0.00060 0.00285 0.00225 1.89420 A66 1.89575 0.00194 0.01264 -0.00450 0.00814 1.90389 A67 1.86320 -0.00136 -0.01466 0.00206 -0.01258 1.85062 A68 2.12065 0.00492 0.03360 0.01305 0.04665 2.16729 A69 2.04923 -0.01554 -0.07273 0.00375 -0.06898 1.98025 A70 2.11330 0.01063 0.03913 -0.01679 0.02234 2.13564 A71 1.98025 -0.01821 -0.14375 -0.00349 -0.14724 1.83302 A72 2.40851 -0.01081 -0.06737 -0.04411 -0.11150 2.29701 A73 2.03008 -0.01632 -0.09559 -0.06127 -0.15685 1.87323 A74 0.37859 0.00551 0.02824 0.01722 0.04545 0.42404 A75 2.74774 -0.00538 -0.02727 -0.01749 -0.04478 2.70296 A76 2.76586 -0.00549 -0.02834 -0.01713 -0.04548 2.72037 D1 -3.12336 0.00016 0.01067 -0.03329 -0.02258 3.13725 D2 -1.00117 -0.00015 0.00744 -0.02800 -0.02070 -1.02188 D3 1.02307 0.00050 0.01057 -0.02698 -0.01624 1.00683 D4 -1.00968 -0.00005 0.00786 -0.03369 -0.02579 -1.03547 D5 1.11250 -0.00036 0.00463 -0.02840 -0.02391 1.08859 D6 3.13674 0.00029 0.00776 -0.02738 -0.01945 3.11729 D7 1.04424 -0.00022 0.00290 -0.04195 -0.03908 1.00516 D8 -3.11677 -0.00052 -0.00032 -0.03667 -0.03720 3.12922 D9 -1.09253 0.00012 0.00280 -0.03565 -0.03274 -1.12527 D10 -3.08939 -0.00063 -0.07110 -0.00901 -0.08011 3.11368 D11 -0.97044 0.00129 -0.03802 -0.01485 -0.05299 -1.02343 D12 1.05047 -0.00135 -0.08101 -0.00355 -0.08456 0.96591 D13 1.07136 -0.00099 -0.07404 -0.01055 -0.08451 0.98684 D14 -3.09288 0.00093 -0.04096 -0.01640 -0.05739 3.13291 D15 -1.07197 -0.00171 -0.08395 -0.00510 -0.08896 -1.16093 D16 -0.96340 0.00001 -0.05654 -0.00634 -0.06286 -1.02626 D17 1.15555 0.00193 -0.02346 -0.01219 -0.03574 1.11981 D18 -3.10673 -0.00071 -0.06645 -0.00089 -0.06730 3.10915 D19 3.03428 -0.00065 -0.08815 0.05732 -0.03088 3.00340 D20 -1.06464 0.00031 -0.06690 0.05200 -0.01492 -1.07957 D21 0.96773 0.00028 -0.06228 0.04631 -0.01591 0.95182 D22 0.90688 -0.00102 -0.09411 0.05402 -0.04018 0.86670 D23 3.09114 -0.00005 -0.07287 0.04870 -0.02422 3.06692 D24 -1.15967 -0.00009 -0.06824 0.04300 -0.02521 -1.18488 D25 -1.10786 -0.00052 -0.08309 0.05411 -0.02898 -1.13684 D26 1.07640 0.00045 -0.06185 0.04879 -0.01302 1.06338 D27 3.10877 0.00041 -0.05722 0.04309 -0.01401 3.09476 D28 -3.13172 0.00009 0.00385 -0.00542 -0.00153 -3.13325 D29 1.05185 0.00093 -0.00133 -0.01123 -0.01225 1.03960 D30 -1.01854 -0.00112 -0.00763 0.00459 -0.00337 -1.02191 D31 -3.09588 -0.00008 -0.02194 0.00714 -0.01476 -3.11063 D32 0.06991 0.00017 0.01660 -0.04578 -0.02929 0.04062 D33 1.00034 -0.00108 -0.04691 0.01087 -0.03593 0.96441 D34 -2.11706 -0.00083 -0.00837 -0.04205 -0.05046 -2.16752 D35 -1.00879 0.00002 -0.02677 0.01332 -0.01337 -1.02216 D36 2.15699 0.00027 0.01178 -0.03960 -0.02790 2.12909 D37 -3.13478 0.00060 0.03242 -0.00847 0.02384 -3.11093 D38 -1.11940 0.00030 0.02557 -0.00493 0.02055 -1.09886 D39 -0.90277 0.00086 0.04930 -0.00954 0.03979 -0.86299 D40 1.11260 0.00055 0.04246 -0.00600 0.03649 1.14909 D41 1.09971 -0.00035 0.01673 -0.00475 0.01205 1.11176 D42 3.11509 -0.00066 0.00988 -0.00121 0.00875 3.12384 D43 -3.13354 -0.00094 -0.03410 0.00841 -0.02579 3.12385 D44 0.01000 -0.00071 -0.02078 -0.00803 -0.02870 -0.01870 D45 3.13406 -0.00033 -0.02139 0.02725 0.00577 3.13984 D46 -3.13933 -0.00026 -0.02224 0.02491 0.00253 -3.13680 D47 0.01649 0.00006 0.01681 -0.02564 -0.00870 0.00780 D48 0.02629 0.00013 0.01596 -0.02799 -0.01194 0.01434 D49 -0.07634 0.00166 0.03671 0.02680 0.06347 -0.01288 D50 3.04352 0.00065 0.02081 -0.00700 0.01379 3.05732 D51 3.06347 0.00145 0.02424 0.04185 0.06611 3.12958 D52 -0.09985 0.00045 0.00834 0.00805 0.01644 -0.08342 D53 -3.07597 -0.00098 -0.02473 -0.01143 -0.03613 -3.11210 D54 0.07358 -0.00112 -0.02599 -0.01454 -0.04051 0.03307 D55 0.06753 -0.00076 -0.01146 -0.02748 -0.03896 0.02857 D56 -3.06611 -0.00090 -0.01272 -0.03059 -0.04334 -3.10945 D57 3.13319 0.00004 -0.00037 0.00020 -0.00015 3.13303 D58 0.00863 0.00015 -0.00166 -0.00386 -0.00574 0.00289 D59 -0.06755 0.00008 0.01275 0.02555 0.03826 -0.02929 D60 -0.04447 0.00013 0.01028 0.01968 0.02997 -0.01449 D61 -3.05415 0.00049 0.07535 -0.05577 0.01969 -3.03446 D62 1.04515 -0.00042 0.05231 -0.04801 0.00432 1.04947 D63 -0.98514 -0.00029 0.05039 -0.04311 0.00729 -0.97785 D64 -0.92692 0.00068 0.08178 -0.05448 0.02733 -0.89959 D65 -3.11081 -0.00023 0.05874 -0.04672 0.01196 -3.09884 D66 1.14208 -0.00010 0.05682 -0.04182 0.01493 1.15701 D67 1.09411 0.00075 0.07670 -0.04816 0.02858 1.12269 D68 -1.08978 -0.00016 0.05366 -0.04040 0.01322 -1.07656 D69 -3.12007 -0.00004 0.05174 -0.03550 0.01618 -3.10389 D70 -3.11485 -0.00020 0.01525 0.00673 0.02189 -3.09295 D71 1.04475 0.00018 0.02230 0.00326 0.02538 1.07013 D72 -0.99213 0.00043 0.02572 0.01283 0.03857 -0.95357 D73 1.04303 0.00010 0.01447 0.00438 0.01910 1.06213 D74 -1.08055 0.00048 0.02152 0.00091 0.02259 -1.05797 D75 -3.11744 0.00072 0.02494 0.01047 0.03577 -3.08166 D76 -0.98340 -0.00076 0.01012 -0.00004 0.00990 -0.97350 D77 -3.10699 -0.00037 0.01717 -0.00351 0.01339 -3.09360 D78 1.13931 -0.00013 0.02059 0.00606 0.02658 1.16589 D79 3.12254 -0.00014 0.03293 -0.05696 -0.02420 3.09834 D80 -0.05564 0.00024 -0.02126 0.09613 0.07501 0.01937 D81 -0.98242 0.00080 0.05912 -0.06177 -0.00285 -0.98526 D82 2.12259 0.00117 0.00493 0.09132 0.09636 2.21895 D83 1.03184 -0.00033 0.03720 -0.06439 -0.02728 1.00456 D84 -2.14634 0.00004 -0.01698 0.08871 0.07193 -2.07441 D85 -3.13426 -0.00030 -0.01233 0.01523 0.00296 -3.13130 D86 1.13071 0.00022 -0.00143 0.01367 0.01231 1.14302 D87 0.92503 -0.00100 -0.03404 0.01804 -0.01600 0.90903 D88 -1.09318 -0.00048 -0.02313 0.01648 -0.00665 -1.09983 D89 -1.08449 0.00039 0.00018 0.01271 0.01282 -1.07168 D90 -3.10270 0.00091 0.01108 0.01115 0.02217 -3.08054 D91 3.13804 0.00006 0.00698 0.01103 0.01812 -3.12702 D92 0.00007 -0.00002 0.00523 0.00823 0.01354 0.01361 D93 -1.00165 0.00157 0.01995 0.01552 0.03514 -0.96651 D94 2.14357 0.00149 0.01820 0.01272 0.03056 2.17412 D95 0.99496 -0.00118 -0.01322 0.00671 -0.00625 0.98870 D96 -2.14301 -0.00126 -0.01497 0.00390 -0.01083 -2.15385 D97 -3.12456 0.00013 0.03223 -0.07560 -0.04282 3.11580 D98 -0.01949 0.00028 -0.02175 0.07800 0.05569 0.03620 D99 3.12097 0.00010 0.00146 0.00253 0.00388 3.12485 D100 3.13525 0.00012 0.00197 0.00513 0.00718 -3.14076 D101 -0.01702 0.00003 -0.00026 -0.00033 -0.00067 -0.01768 D102 -0.00273 0.00005 0.00025 0.00227 0.00263 -0.00010 D103 -0.00913 -0.00003 0.01053 0.02522 0.03564 0.02651 D104 -0.04378 0.00012 0.01003 0.01936 0.02948 -0.01430 D105 -3.10641 0.00013 -0.00086 0.00067 -0.00014 -3.10655 D106 0.00932 0.00014 -0.00192 -0.00418 -0.00623 0.00308 Item Value Threshold Converged? Maximum Force 0.046832 0.002500 NO RMS Force 0.009118 0.001667 NO Maximum Displacement 0.695748 0.010000 NO RMS Displacement 0.142272 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531599 0.000000 3 C 1.532923 2.550165 0.000000 4 C 2.556240 1.531771 3.922739 0.000000 5 N 2.447906 3.816263 1.443721 5.004006 0.000000 6 C 3.939835 2.585493 5.132172 1.530982 6.352110 7 N 3.021218 2.475710 4.427456 1.471220 5.305759 8 C 3.640779 4.873375 2.330990 6.175813 1.285180 9 O 4.963337 3.726850 6.256155 2.420703 7.405132 10 O 4.268044 2.746705 5.134957 2.417055 6.497651 11 N 4.740123 6.096873 3.608529 7.295200 2.296129 12 N 4.278146 5.198603 2.760440 6.651954 2.374268 13 C 12.463415 10.943607 13.065264 10.519829 14.491734 14 C 13.994345 12.473746 14.586390 12.037766 16.014786 15 C 11.980498 10.482230 12.418110 10.269617 13.851349 16 C 14.725842 13.207191 15.439924 12.614539 16.852134 17 N 14.532008 13.007929 15.060867 12.639422 16.502233 18 C 10.503899 9.015457 10.910878 8.880261 12.344403 19 O 15.940791 14.422371 16.653181 13.820221 18.065979 20 O 14.027210 12.522886 14.844073 11.811375 16.232621 21 O 10.142146 8.703453 10.387912 8.775050 11.812223 22 O 9.755103 8.239476 10.324546 7.923214 11.753296 23 H 1.098271 2.168132 2.148087 2.803003 2.655927 24 H 1.094460 2.168977 2.155656 2.792555 2.684382 25 H 2.167461 1.097382 2.788359 2.151020 4.111560 26 H 2.171721 1.100084 2.785476 2.155382 4.127260 27 H 2.157011 2.769391 1.109370 4.195284 2.123124 28 H 2.157731 2.743760 1.110256 4.180974 2.124736 29 H 2.748259 2.153849 4.185484 1.098847 5.084201 30 H 3.949322 3.352619 5.403021 2.038586 6.239022 31 H 3.380341 2.695275 4.581431 2.046291 5.544780 32 H 5.233315 3.715549 6.092118 3.241950 7.461995 33 H 4.766150 6.230249 3.906796 7.272654 2.470662 34 H 5.665103 6.963941 4.430477 8.219690 3.219993 35 H 5.282204 6.186010 3.765658 7.650519 3.276970 36 H 3.968127 4.626254 2.452909 6.135819 2.632717 37 H 12.176885 10.673796 12.834365 10.187264 14.239154 38 H 12.116911 10.586500 12.787632 10.081714 14.214763 39 H 14.410501 12.907779 14.937734 12.544686 16.358542 40 H 12.432628 10.964666 12.801624 10.824815 14.218765 41 H 12.466222 10.971917 12.845244 10.817920 14.284941 42 H 15.546908 14.022544 16.075234 13.641924 17.516413 43 H 14.332422 12.804594 14.915873 12.373051 16.355406 44 H 14.739758 13.248005 15.610109 12.464435 16.983604 45 H 8.815346 7.304361 9.359914 7.056697 10.790202 6 7 8 9 10 6 C 0.000000 7 N 2.461837 0.000000 8 C 7.448931 6.515017 0.000000 9 O 1.216302 2.940714 8.549514 0.000000 10 O 1.337246 3.465705 7.445346 2.235912 0.000000 11 N 8.643788 7.523190 1.375104 9.696972 8.734570 12 N 7.746337 7.123781 1.379912 8.916865 7.502169 13 C 9.035259 11.266596 15.215575 8.739157 8.240208 14 C 10.545835 12.757468 16.724109 10.208837 9.768629 15 C 8.862055 11.095211 14.472381 8.773446 7.889330 16 C 11.091811 13.271219 17.638001 10.598915 10.465697 17 N 11.175072 13.273782 17.168324 10.896386 10.344875 18 C 7.521038 9.746780 12.959299 7.551916 6.476578 19 O 12.295560 14.462520 18.846632 11.780708 11.680428 20 O 10.281119 12.432428 17.086840 9.684875 9.781631 21 O 7.535355 9.695937 12.327942 7.758730 6.361712 22 O 6.490974 8.746730 12.476789 6.388946 5.576051 23 H 4.192996 3.395497 3.874472 5.095604 4.670828 24 H 4.266342 2.680267 3.904178 5.170334 4.777109 25 H 2.749135 3.409981 5.032925 3.915464 2.552470 26 H 2.869493 2.723027 5.047919 4.025703 2.737422 27 H 5.275683 4.550251 2.674016 6.432312 5.130252 28 H 5.186441 4.993785 2.668925 6.344101 4.993877 29 H 2.103151 2.065755 6.298788 2.681529 3.099320 30 H 2.566280 1.019723 7.472262 2.588906 3.766807 31 H 2.701849 1.020778 6.667842 3.240194 3.436320 32 H 1.873091 4.178753 8.393099 2.278182 0.970448 33 H 8.697508 7.395850 2.038731 9.677753 8.938435 34 H 9.532379 8.461664 2.102320 10.612332 9.546202 35 H 8.719114 8.113858 2.103714 9.898057 8.421234 36 H 7.098000 6.708887 2.067489 8.295131 6.728283 37 H 8.693240 11.000625 14.998707 8.341304 7.966130 38 H 8.584749 10.709195 14.985402 8.224161 7.864884 39 H 11.073540 13.358106 17.021668 10.794053 10.240663 40 H 9.449191 11.749007 14.789461 9.410457 8.436337 41 H 9.440586 11.569524 14.864592 9.395523 8.431950 42 H 12.170462 14.271033 18.177202 11.865892 11.353580 43 H 10.907555 12.905315 17.059227 10.579517 10.140425 44 H 10.936391 13.045220 17.869905 10.265146 10.518556 45 H 5.665904 7.920355 11.508224 5.682414 4.677178 11 12 13 14 15 11 N 0.000000 12 N 2.320607 0.000000 13 C 16.570747 14.863821 0.000000 14 C 18.081790 16.344517 1.531890 0.000000 15 C 15.836969 14.003330 1.531525 2.525997 0.000000 16 C 18.981067 17.352004 2.583899 1.531266 3.920079 17 N 18.538791 16.725502 2.467976 1.470715 2.955258 18 C 14.324636 12.495747 2.595153 3.921812 1.514114 19 O 20.190705 18.548293 3.723239 2.417545 4.933554 20 O 18.409459 16.898283 2.750556 2.421861 4.267902 21 O 13.692838 11.760937 3.735826 4.936699 2.414190 22 O 13.832476 12.147031 2.742980 4.262374 2.387151 23 H 4.805712 4.678686 12.808903 14.339312 12.386120 24 H 4.849282 4.693528 12.994180 14.518728 12.568017 25 H 6.299216 5.185881 10.482670 12.012097 9.955400 26 H 6.327921 5.183457 10.698419 12.215853 10.166846 27 H 3.982348 2.738781 12.868924 14.375064 12.163427 28 H 3.969864 2.739821 12.638024 14.149950 11.930877 29 H 7.315474 6.910009 10.971466 12.481864 10.787322 30 H 8.438383 8.119442 11.108683 12.570600 11.076603 31 H 7.729730 7.145347 11.021013 12.498618 10.799714 32 H 9.690291 8.402663 7.309009 8.834598 7.029806 33 H 1.005224 3.228423 16.941906 18.464191 16.284368 34 H 1.004004 2.541832 17.238446 18.737323 16.442328 35 H 2.536262 1.005344 15.584517 17.046375 14.662558 36 H 3.241607 1.004512 13.911753 15.384455 13.027808 37 H 16.335225 14.706654 1.094136 2.162051 2.170195 38 H 16.340063 14.686519 1.096512 2.160668 2.168569 39 H 18.374255 16.594963 2.156988 1.099318 2.724253 40 H 16.143197 14.273637 2.175373 2.789639 1.097880 41 H 16.236865 14.338509 2.169283 2.731041 1.095205 42 H 19.547783 17.723325 3.347359 2.038485 3.872559 43 H 18.427954 16.660244 2.706584 2.046235 3.348880 44 H 19.180431 17.724081 3.718851 3.227896 5.229812 45 H 12.864772 11.182422 3.711315 5.227009 3.214135 16 17 18 19 20 16 C 0.000000 17 N 2.466913 0.000000 18 C 5.172953 4.349685 0.000000 19 O 1.215490 2.951632 6.277835 0.000000 20 O 1.337594 3.493585 5.229846 2.233638 0.000000 21 O 6.280110 5.201859 1.213236 7.336489 6.419322 22 O 5.214538 4.880745 1.338683 6.406583 4.930246 23 H 15.010825 14.972658 10.930355 16.220950 14.259275 24 H 15.208054 15.008836 11.107722 16.420052 14.477570 25 H 12.791480 12.601963 8.478007 14.004551 12.148459 26 H 13.015719 12.633597 8.690334 14.228102 12.400054 27 H 15.283693 14.746212 10.654225 16.492625 14.746520 28 H 15.044322 14.666075 10.424627 16.251206 14.490113 29 H 12.988335 13.186007 9.427877 14.184814 12.125770 30 H 12.972993 13.125090 9.800500 14.145534 12.062613 31 H 13.065809 12.909432 9.450834 14.254015 12.286334 32 H 9.503915 9.437172 5.660359 10.718044 8.811917 33 H 19.300041 18.960353 14.775991 20.513298 18.667492 34 H 19.684072 19.161755 14.931072 20.889027 19.156512 35 H 18.098825 17.395129 13.164830 19.286356 17.690793 36 H 16.414392 15.748281 11.522430 17.606556 15.990237 37 H 2.775776 3.410876 2.876004 3.936225 2.570752 38 H 2.868604 2.727465 2.836177 4.028247 2.759649 39 H 2.106119 2.064890 4.175492 2.674788 3.086012 40 H 4.191275 3.349582 2.102252 5.082117 4.671202 41 H 4.209171 2.568940 2.113691 5.096020 4.760358 42 H 2.592632 1.019515 5.315730 2.624718 3.816171 43 H 2.685542 1.020893 4.547629 3.223089 3.467072 44 H 1.846606 4.185567 6.198665 2.235811 0.972741 45 H 6.175576 5.795645 1.872204 7.371612 5.834651 21 22 23 24 25 21 O 0.000000 22 O 2.236686 0.000000 23 H 10.617852 10.135629 0.000000 24 H 10.791158 10.311052 1.754847 0.000000 25 H 8.113271 7.769014 2.519223 3.075458 0.000000 26 H 8.319878 7.985160 3.080116 2.539326 1.752818 27 H 10.080952 10.130867 3.058401 2.500287 3.109768 28 H 9.850504 9.908497 2.507271 3.062959 2.522939 29 H 9.369069 8.431523 2.542905 3.057950 2.520808 30 H 9.875321 8.710059 4.161578 3.608892 4.166044 31 H 9.365502 8.502502 4.008649 2.979380 3.660342 32 H 5.666970 4.682218 5.596980 5.721706 3.468884 33 H 14.209311 14.205446 4.688210 4.744407 6.523659 34 H 14.240821 14.506340 5.769693 5.790788 7.114925 35 H 12.371399 12.889568 5.657786 5.668399 6.135320 36 H 10.772285 11.203963 4.493964 4.504959 4.523085 37 H 4.028608 2.722129 12.434077 12.742667 10.170341 38 H 4.002388 2.639485 12.501824 12.567616 10.226984 39 H 5.058361 4.707445 14.722604 15.000050 12.365829 40 H 2.677109 3.101574 12.791774 13.090849 10.347541 41 H 2.699520 3.103626 12.949337 13.013886 10.493564 42 H 6.131241 5.871211 15.978947 16.025044 13.610007 43 H 5.447738 4.887287 14.804077 14.741473 12.480419 44 H 7.389712 5.854810 14.938898 15.166210 12.897471 45 H 2.279038 0.969508 9.214954 9.386804 6.824445 26 27 28 29 30 26 H 0.000000 27 H 2.546617 0.000000 28 H 3.060791 1.766408 0.000000 29 H 3.058380 4.707753 4.372867 0.000000 30 H 3.638914 5.566437 5.927550 2.355972 0.000000 31 H 2.511244 4.452970 5.185574 2.920643 1.631949 32 H 3.662382 6.061281 5.904869 3.832453 4.300900 33 H 6.564366 4.412139 4.393620 7.192095 8.250218 34 H 7.125084 4.678195 4.691014 8.272813 9.393347 35 H 6.128272 3.678268 3.687018 7.909985 9.113127 36 H 4.513554 2.245568 2.236415 6.488197 7.710193 37 H 10.537085 12.730044 12.377244 10.539578 10.806968 38 H 10.299163 12.556460 12.448044 10.580894 10.505046 39 H 12.683618 14.755289 14.428506 12.950434 13.212699 40 H 10.699824 12.588401 12.231891 11.286608 11.766292 41 H 10.557860 12.502900 12.391827 11.416398 11.581291 42 H 13.652896 15.761524 15.671240 14.175059 14.104050 43 H 12.396170 14.572001 14.593068 12.954798 12.718521 44 H 13.157746 15.538890 15.275526 12.737409 12.617572 45 H 7.042377 9.165075 8.945174 7.594071 7.950412 31 32 33 34 35 31 H 0.000000 32 H 4.108519 0.000000 33 H 7.689064 9.903283 0.000000 34 H 8.618379 10.491625 1.735253 0.000000 35 H 8.106327 9.302329 3.536153 2.343542 0.000000 36 H 6.667469 7.597282 4.074819 3.543803 1.719163 37 H 10.852311 7.026196 16.669162 17.028883 15.451668 38 H 10.418030 6.921552 16.679681 17.033787 15.437735 39 H 13.134779 9.327094 18.784826 19.002696 17.264828 40 H 11.503201 7.608884 16.617422 16.719265 14.896868 41 H 11.187264 7.602481 16.718243 16.811557 14.966002 42 H 13.909834 10.440981 19.973141 20.165720 18.383936 43 H 12.503034 9.230336 18.822664 19.072143 17.354580 44 H 12.927361 9.550171 19.407009 19.947099 18.533092 45 H 7.676074 3.819464 13.242412 13.538315 11.931705 36 37 38 39 40 36 H 0.000000 37 H 13.776979 0.000000 38 H 13.744391 1.749006 0.000000 39 H 15.631057 2.526632 3.063271 0.000000 40 H 13.298439 2.521063 3.081320 2.532578 0.000000 41 H 13.349651 3.076163 2.552459 2.997479 1.742664 42 H 16.743655 4.174581 3.653867 2.339860 4.095430 43 H 15.691799 3.678820 2.538355 2.919829 3.992427 44 H 16.829189 3.497291 3.689661 3.796290 5.590565 45 H 10.242297 3.639538 3.560496 5.641300 3.835798 41 42 43 44 45 41 H 0.000000 42 H 3.475712 0.000000 43 H 2.917790 1.629891 0.000000 44 H 5.692406 4.326345 4.117315 0.000000 45 H 3.842892 6.795340 5.772160 6.737763 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.997407 0.847834 -0.105187 2 6 0 4.475224 0.772861 0.046902 3 6 0 6.666742 -0.529065 -0.027776 4 6 0 3.795607 2.143844 -0.022750 5 7 0 8.093674 -0.411623 -0.213249 6 6 0 2.265616 2.110589 -0.066650 7 7 0 4.252558 3.016103 1.070341 8 6 0 8.781924 -1.496510 -0.181308 9 8 0 1.580847 3.111958 -0.154635 10 8 0 1.731134 0.887280 0.011262 11 7 0 10.142114 -1.436425 -0.374139 12 7 0 8.284117 -2.765171 0.035126 13 6 0 -6.397817 -0.453654 -0.140639 14 6 0 -7.919206 -0.625019 -0.088701 15 6 0 -5.685974 -1.801218 0.010762 16 6 0 -8.724505 0.644820 -0.378146 17 7 0 -8.328761 -1.213320 1.195499 18 6 0 -4.172416 -1.776015 0.043140 19 8 0 -9.939231 0.661729 -0.417794 20 8 0 -7.991196 1.727340 -0.660223 21 8 0 -3.476321 -2.764609 0.143520 22 8 0 -3.657767 -0.543851 -0.051613 23 1 0 6.255872 1.303488 -1.070472 24 1 0 6.423714 1.497540 0.665518 25 1 0 4.051635 0.130592 -0.735601 26 1 0 4.213076 0.294218 1.002080 27 1 0 6.413673 -0.986405 0.950742 28 1 0 6.202084 -1.187619 -0.791366 29 1 0 4.096474 2.641421 -0.955144 30 1 0 3.755994 3.904310 1.004394 31 1 0 3.979895 2.602631 1.962913 32 1 0 0.766604 0.988258 -0.024167 33 1 0 10.539084 -0.528938 -0.545476 34 1 0 10.747883 -2.232944 -0.292749 35 1 0 8.867811 -3.582720 0.075521 36 1 0 7.295192 -2.892923 0.156583 37 1 0 -6.112235 0.024407 -1.082464 38 1 0 -6.080011 0.231962 0.653885 39 1 0 -8.225408 -1.343102 -0.862715 40 1 0 -5.961618 -2.477271 -0.809185 41 1 0 -6.019426 -2.305439 0.924022 42 1 0 -9.342400 -1.322606 1.193216 43 1 0 -8.117851 -0.554918 1.946662 44 1 0 -8.638673 2.430561 -0.840441 45 1 0 -2.692616 -0.631031 -0.022819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4873942 0.0363913 0.0341957 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1571.5170133809 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.12450292 A.U. after 13 cycles Convg = 0.6941D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014313229 RMS 0.001931178 Step number 4 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00285 0.00299 0.00740 0.00741 0.01336 Eigenvalues --- 0.01358 0.01411 0.01432 0.01808 0.01988 Eigenvalues --- 0.02098 0.02407 0.02409 0.03187 0.03205 Eigenvalues --- 0.03233 0.03250 0.03292 0.03318 0.03353 Eigenvalues --- 0.03413 0.03537 0.03790 0.03952 0.03963 Eigenvalues --- 0.03968 0.04062 0.04095 0.04586 0.04591 Eigenvalues --- 0.04701 0.04723 0.04747 0.04962 0.05092 Eigenvalues --- 0.05108 0.05242 0.06054 0.07047 0.07098 Eigenvalues --- 0.08044 0.08284 0.08380 0.10386 0.11395 Eigenvalues --- 0.12003 0.12177 0.12250 0.13367 0.13759 Eigenvalues --- 0.13908 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16019 Eigenvalues --- 0.16239 0.16509 0.18174 0.18281 0.19062 Eigenvalues --- 0.19069 0.19269 0.21840 0.21876 0.21916 Eigenvalues --- 0.21964 0.22010 0.24513 0.24984 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25030 0.25332 Eigenvalues --- 0.27015 0.27260 0.27395 0.27446 0.27597 Eigenvalues --- 0.27976 0.34235 0.34254 0.34290 0.34298 Eigenvalues --- 0.34338 0.34377 0.34389 0.34400 0.34406 Eigenvalues --- 0.34415 0.34432 0.34447 0.35508 0.35541 Eigenvalues --- 0.36699 0.37517 0.38043 0.43974 0.43980 Eigenvalues --- 0.44001 0.44018 0.46453 0.49023 0.61038 Eigenvalues --- 0.61059 0.61219 0.62527 0.65309 0.72121 Eigenvalues --- 0.72378 0.74764 0.77014 0.84985 0.91582 Eigenvalues --- 0.91895 0.93786 0.94189 1.003011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.580 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.09743 -0.09743 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.06070989 RMS(Int)= 0.00154084 Iteration 2 RMS(Cart)= 0.00237476 RMS(Int)= 0.00080259 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00080259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89430 0.00049 -0.00175 0.00202 0.00028 2.89458 R2 2.89680 -0.00046 -0.00090 -0.00146 -0.00236 2.89444 R3 2.07543 0.00005 0.00036 0.00013 0.00049 2.07592 R4 2.06823 -0.00008 0.00016 -0.00019 -0.00003 2.06820 R5 2.89463 0.00097 -0.00225 0.00365 0.00140 2.89603 R6 2.07375 -0.00018 0.00008 -0.00074 -0.00066 2.07309 R7 2.07886 0.00017 0.00044 0.00050 0.00093 2.07979 R8 2.72824 0.00386 0.00435 0.00953 0.01387 2.74211 R9 2.09641 -0.00013 0.00095 -0.00086 0.00009 2.09650 R10 2.09808 -0.00046 0.00104 -0.00195 -0.00092 2.09717 R11 2.89314 0.00239 0.00640 0.00715 0.01355 2.90668 R12 2.78020 0.00066 -0.00058 0.00140 0.00081 2.78101 R13 2.07652 0.00000 0.00063 0.00015 0.00078 2.07730 R14 2.42864 0.00371 -0.00011 0.00515 0.00504 2.43368 R15 2.29848 -0.00115 -0.00215 -0.00296 -0.00511 2.29336 R16 2.52703 0.01335 0.00764 0.01747 0.02512 2.55214 R17 1.92700 -0.00004 -0.00010 -0.00001 -0.00011 1.92689 R18 1.92899 0.00009 -0.00005 0.00029 0.00023 1.92922 R19 2.59857 0.00315 0.00599 0.00460 0.01060 2.60917 R20 2.60766 0.00164 0.00578 0.00234 0.00813 2.61578 R21 1.83388 0.00536 0.00573 0.00774 0.01348 1.84736 R22 8.83859 0.00010 0.01137 0.06783 0.07920 8.91778 R23 1.89960 0.00099 0.00418 0.00106 0.00524 1.90484 R24 1.89729 0.00093 0.00384 0.00072 0.00455 1.90185 R25 1.89983 0.00104 0.00399 0.00094 0.00494 1.90476 R26 1.89825 0.00041 0.00404 -0.00004 0.00400 1.90225 R27 2.89485 0.00136 -0.00208 0.00536 0.00328 2.89813 R28 2.89416 0.00073 -0.00234 0.00232 -0.00001 2.89415 R29 2.06762 -0.00008 -0.00023 -0.00044 -0.00067 2.06695 R30 2.07211 0.00018 0.00005 0.00046 0.00052 2.07262 R31 2.89367 0.00143 0.00631 0.00437 0.01068 2.90435 R32 2.77925 0.00140 -0.00060 0.00373 0.00313 2.78238 R33 2.07741 -0.00040 0.00066 -0.00111 -0.00045 2.07696 R34 2.86126 0.00101 0.00509 0.00280 0.00789 2.86915 R35 2.07469 0.00020 0.00050 0.00077 0.00127 2.07597 R36 2.06964 -0.00002 0.00026 0.00002 0.00028 2.06992 R37 2.29694 -0.00058 -0.00204 -0.00221 -0.00426 2.29269 R38 2.52769 0.01290 0.00774 0.01711 0.02485 2.55254 R39 1.92660 0.00007 -0.00011 0.00027 0.00016 1.92677 R40 1.92921 0.00006 -0.00002 0.00022 0.00019 1.92940 R41 2.29268 -0.00065 -0.00219 -0.00233 -0.00452 2.28817 R42 2.52974 0.01431 0.00783 0.01876 0.02659 2.55633 R43 1.83821 0.00462 0.00608 0.00691 0.01299 1.85120 R44 8.84811 0.00026 0.01147 0.06870 0.08017 8.92828 R45 1.83210 0.00541 0.00572 0.00796 0.01368 1.84578 A1 1.96597 0.00033 0.00140 0.00248 0.00388 1.96985 A2 1.91928 -0.00006 0.00022 -0.00030 -0.00007 1.91921 A3 1.92437 -0.00019 0.00044 -0.00196 -0.00154 1.92283 A4 1.89050 -0.00014 -0.00111 -0.00064 -0.00175 1.88874 A5 1.90453 -0.00002 0.00026 0.00058 0.00083 1.90536 A6 1.85560 0.00006 -0.00138 -0.00028 -0.00167 1.85393 A7 1.97428 0.00043 -0.00286 0.00261 -0.00024 1.97404 A8 1.91928 -0.00019 0.00186 -0.00207 -0.00020 1.91907 A9 1.92234 -0.00011 0.00158 0.00018 0.00175 1.92409 A10 1.89669 -0.00012 0.00060 -0.00061 -0.00000 1.89669 A11 1.89988 -0.00007 0.00016 0.00072 0.00089 1.90077 A12 1.84679 0.00004 -0.00127 -0.00106 -0.00234 1.84445 A13 1.93051 -0.00077 -0.00090 -0.00405 -0.00495 1.92556 A14 1.89149 -0.00027 -0.00009 -0.00224 -0.00234 1.88916 A15 1.89158 -0.00004 -0.00012 0.00075 0.00063 1.89221 A16 1.95230 0.00042 0.00263 -0.00079 0.00183 1.95413 A17 1.95362 0.00038 0.00088 0.00041 0.00128 1.95490 A18 1.84070 0.00029 -0.00252 0.00632 0.00379 1.84449 A19 2.01004 -0.00047 0.00039 -0.00316 -0.00279 2.00725 A20 1.93806 0.00026 0.00118 0.00305 0.00422 1.94228 A21 1.89905 0.00015 0.00098 0.00102 0.00197 1.90102 A22 1.92258 0.00024 0.00018 0.00106 0.00123 1.92381 A23 1.83292 -0.00023 -0.00188 -0.00580 -0.00769 1.82523 A24 1.85139 0.00006 -0.00110 0.00396 0.00284 1.85423 A25 2.04591 0.00664 -0.01009 0.02849 0.01841 2.06431 A26 2.14936 -0.00047 0.00330 0.00029 0.00345 2.15281 A27 2.00163 0.00076 -0.00605 0.00481 -0.00137 2.00026 A28 2.13215 -0.00029 0.00277 -0.00537 -0.00274 2.12941 A29 1.89349 0.00024 0.00058 0.00285 0.00342 1.89691 A30 1.90345 0.00053 0.00069 0.00377 0.00445 1.90790 A31 1.85385 -0.00021 -0.00084 0.00066 -0.00021 1.85365 A32 2.08214 -0.00064 0.00080 -0.00344 -0.00265 2.07949 A33 2.19790 0.00259 0.00190 0.01226 0.01415 2.21205 A34 2.00315 -0.00195 -0.00270 -0.00882 -0.01152 1.99162 A35 1.87542 -0.00235 -0.01466 -0.01874 -0.03341 1.84202 A36 2.31118 -0.00141 -0.01028 -0.01230 -0.02258 2.28859 A37 0.43579 0.00094 0.00438 0.00646 0.01083 0.44662 A38 2.04202 -0.00015 -0.00256 -0.00123 -0.00412 2.03789 A39 2.15409 0.00025 0.00247 0.00012 0.00227 2.15636 A40 2.08490 -0.00018 -0.00010 -0.00137 -0.00180 2.08310 A41 2.14658 -0.00069 0.00144 -0.00578 -0.00434 2.14224 A42 2.08408 0.00088 0.00009 0.00646 0.00654 2.09063 A43 2.05251 -0.00019 -0.00153 -0.00070 -0.00223 2.05028 A44 1.93888 0.00135 -0.00538 0.00735 0.00198 1.94086 A45 1.91483 -0.00064 0.00169 -0.00548 -0.00376 1.91107 A46 1.91052 -0.00037 0.00108 0.00020 0.00126 1.91178 A47 1.92647 -0.00034 0.00248 -0.00256 -0.00006 1.92641 A48 1.92178 -0.00028 0.00155 0.00133 0.00286 1.92464 A49 1.84926 0.00020 -0.00118 -0.00130 -0.00251 1.84674 A50 2.00769 -0.00081 0.00079 -0.00435 -0.00363 2.00405 A51 1.92935 0.00022 0.00109 0.00607 0.00713 1.93648 A52 1.90268 0.00044 0.00089 0.00167 0.00248 1.90517 A53 1.92871 0.00087 -0.00002 0.00705 0.00702 1.93573 A54 1.83601 -0.00070 -0.00184 -0.01521 -0.01706 1.81895 A55 1.85036 -0.00001 -0.00117 0.00434 0.00316 1.85352 A56 2.03990 -0.00061 0.00202 -0.00225 -0.00025 2.03966 A57 1.92974 0.00029 0.00162 0.00176 0.00339 1.93313 A58 1.92411 0.00011 0.00106 0.00020 0.00125 1.92536 A59 1.85167 0.00013 -0.00234 0.00033 -0.00203 1.84964 A60 1.86940 0.00032 -0.00054 0.00181 0.00124 1.87064 A61 1.83675 -0.00021 -0.00235 -0.00185 -0.00423 1.83253 A62 2.14513 -0.00092 0.00316 0.00219 -0.00157 2.14356 A63 2.00720 -0.00085 -0.00518 0.00206 -0.01006 1.99714 A64 2.12910 0.00200 0.00191 0.00829 0.00318 2.13228 A65 1.89420 0.00026 0.00022 0.00329 0.00350 1.89770 A66 1.90389 0.00067 0.00079 0.00503 0.00581 1.90970 A67 1.85062 -0.00023 -0.00123 0.00125 -0.00000 1.85061 A68 2.16729 -0.00011 0.00454 0.00193 0.00647 2.17376 A69 1.98025 0.00058 -0.00672 0.00392 -0.00280 1.97745 A70 2.13564 -0.00047 0.00218 -0.00585 -0.00367 2.13197 A71 1.83302 0.00420 -0.01435 0.02895 0.01461 1.84762 A72 2.29701 -0.00160 -0.01086 -0.01394 -0.02481 2.27220 A73 1.87323 -0.00249 -0.01528 -0.01987 -0.03515 1.83808 A74 0.42404 0.00088 0.00443 0.00593 0.01035 0.43439 A75 2.70296 -0.00096 -0.00436 -0.00654 -0.01090 2.69206 A76 2.72037 -0.00086 -0.00443 -0.00583 -0.01027 2.71011 D1 3.13725 0.00004 -0.00220 -0.00843 -0.01063 3.12662 D2 -1.02188 0.00005 -0.00202 -0.00892 -0.01095 -1.03282 D3 1.00683 -0.00008 -0.00158 -0.01132 -0.01289 0.99394 D4 -1.03547 0.00005 -0.00251 -0.00779 -0.01030 -1.04577 D5 1.08859 0.00006 -0.00233 -0.00828 -0.01062 1.07797 D6 3.11729 -0.00007 -0.00190 -0.01068 -0.01256 3.10473 D7 1.00516 -0.00003 -0.00381 -0.00948 -0.01329 0.99187 D8 3.12922 -0.00002 -0.00362 -0.00997 -0.01361 3.11561 D9 -1.12527 -0.00015 -0.00319 -0.01237 -0.01555 -1.14082 D10 3.11368 0.00009 -0.00781 0.01803 0.01022 3.12390 D11 -1.02343 -0.00005 -0.00516 0.01297 0.00780 -1.01563 D12 0.96591 0.00014 -0.00824 0.01961 0.01137 0.97728 D13 0.98684 0.00005 -0.00823 0.01725 0.00901 0.99585 D14 3.13291 -0.00010 -0.00559 0.01219 0.00660 3.13951 D15 -1.16093 0.00009 -0.00867 0.01883 0.01017 -1.15076 D16 -1.02626 0.00006 -0.00612 0.01762 0.01150 -1.01476 D17 1.11981 -0.00008 -0.00348 0.01256 0.00908 1.12890 D18 3.10915 0.00010 -0.00656 0.01921 0.01265 3.12180 D19 3.00340 -0.00032 -0.00301 -0.02770 -0.03072 2.97269 D20 -1.07957 -0.00015 -0.00145 -0.02621 -0.02767 -1.10723 D21 0.95182 0.00017 -0.00155 -0.01905 -0.02060 0.93122 D22 0.86670 -0.00028 -0.00392 -0.02637 -0.03029 0.83641 D23 3.06692 -0.00011 -0.00236 -0.02488 -0.02724 3.03968 D24 -1.18488 0.00020 -0.00246 -0.01772 -0.02017 -1.20505 D25 -1.13684 -0.00022 -0.00282 -0.02517 -0.02799 -1.16483 D26 1.06338 -0.00005 -0.00127 -0.02367 -0.02494 1.03844 D27 3.09476 0.00026 -0.00136 -0.01652 -0.01787 3.07689 D28 -3.13325 -0.00013 -0.00015 -0.00433 -0.00447 -3.13773 D29 1.03960 0.00046 -0.00119 0.00187 0.00068 1.04028 D30 -1.02191 -0.00045 -0.00033 -0.00590 -0.00624 -1.02815 D31 -3.11063 -0.00060 -0.00144 -0.04290 -0.04437 3.12819 D32 0.04062 0.00017 -0.00285 -0.01133 -0.01418 0.02644 D33 0.96441 -0.00078 -0.00350 -0.04543 -0.04895 0.91547 D34 -2.16752 -0.00002 -0.00492 -0.01387 -0.01876 -2.18628 D35 -1.02216 -0.00085 -0.00130 -0.04748 -0.04880 -1.07096 D36 2.12909 -0.00008 -0.00272 -0.01592 -0.01861 2.11048 D37 -3.11093 0.00012 0.00232 -0.00071 0.00160 -3.10933 D38 -1.09886 0.00028 0.00200 0.00361 0.00561 -1.09324 D39 -0.86299 -0.00011 0.00388 -0.00169 0.00219 -0.86080 D40 1.14909 0.00005 0.00356 0.00263 0.00620 1.15529 D41 1.11176 -0.00023 0.00117 -0.00588 -0.00471 1.10705 D42 3.12384 -0.00008 0.00085 -0.00156 -0.00070 3.12313 D43 3.12385 -0.00007 -0.00251 -0.00108 -0.00362 3.12023 D44 -0.01870 0.00021 -0.00280 0.00710 0.00433 -0.01437 D45 3.13984 -0.00046 0.00056 -0.01781 -0.01722 3.12262 D46 -3.13680 -0.00042 0.00025 -0.01658 -0.01630 3.13009 D47 0.00780 0.00030 -0.00085 0.01337 0.01249 0.02029 D48 0.01434 0.00034 -0.00116 0.01460 0.01340 0.02775 D49 -0.01288 0.00100 0.00618 0.03299 0.03913 0.02626 D50 3.05732 -0.00019 0.00134 -0.00769 -0.00636 3.05095 D51 3.12958 0.00074 0.00644 0.02568 0.03214 -3.12147 D52 -0.08342 -0.00045 0.00160 -0.01500 -0.01336 -0.09678 D53 -3.11210 -0.00066 -0.00352 -0.02230 -0.02584 -3.13794 D54 0.03307 -0.00050 -0.00395 -0.01675 -0.02071 0.01236 D55 0.02857 -0.00039 -0.00380 -0.01444 -0.01822 0.01034 D56 -3.10945 -0.00023 -0.00422 -0.00889 -0.01310 -3.12254 D57 3.13303 -0.00005 -0.00001 -0.00302 -0.00304 3.12999 D58 0.00289 0.00000 -0.00056 -0.00090 -0.00147 0.00142 D59 -0.02929 -0.00002 0.00373 0.00177 0.00550 -0.02378 D60 -0.01449 0.00004 0.00292 0.00444 0.00736 -0.00713 D61 -3.03446 0.00078 0.00192 0.05177 0.05369 -2.98077 D62 1.04947 0.00005 0.00042 0.04049 0.04092 1.09040 D63 -0.97785 -0.00032 0.00071 0.03081 0.03151 -0.94634 D64 -0.89959 0.00082 0.00266 0.04970 0.05236 -0.84723 D65 -3.09884 0.00009 0.00117 0.03842 0.03959 -3.05925 D66 1.15701 -0.00028 0.00145 0.02874 0.03018 1.18719 D67 1.12269 0.00049 0.00278 0.04515 0.04793 1.17063 D68 -1.07656 -0.00024 0.00129 0.03387 0.03516 -1.04139 D69 -3.10389 -0.00061 0.00158 0.02419 0.02575 -3.07814 D70 -3.09295 -0.00015 0.00213 -0.00520 -0.00307 -3.09603 D71 1.07013 -0.00012 0.00247 -0.00540 -0.00294 1.06719 D72 -0.95357 -0.00010 0.00376 -0.00429 -0.00053 -0.95410 D73 1.06213 -0.00003 0.00186 -0.00148 0.00040 1.06253 D74 -1.05797 0.00000 0.00220 -0.00168 0.00053 -1.05744 D75 -3.08166 0.00002 0.00349 -0.00057 0.00294 -3.07873 D76 -0.97350 0.00009 0.00096 0.00084 0.00179 -0.97171 D77 -3.09360 0.00012 0.00130 0.00064 0.00193 -3.09168 D78 1.16589 0.00014 0.00259 0.00174 0.00433 1.17022 D79 3.09834 0.00240 -0.00236 0.14887 0.14622 -3.03862 D80 0.01937 -0.00186 0.00731 -0.07424 -0.06657 -0.04719 D81 -0.98526 0.00279 -0.00028 0.15964 0.15905 -0.82622 D82 2.21895 -0.00147 0.00939 -0.06346 -0.05374 2.16521 D83 1.00456 0.00282 -0.00266 0.15990 0.15687 1.16143 D84 -2.07441 -0.00144 0.00701 -0.06321 -0.05592 -2.13033 D85 -3.13130 -0.00016 0.00029 0.00479 0.00511 -3.12620 D86 1.14302 -0.00039 0.00120 -0.00114 0.00008 1.14310 D87 0.90903 0.00006 -0.00156 0.00035 -0.00122 0.90781 D88 -1.09983 -0.00016 -0.00065 -0.00557 -0.00625 -1.10608 D89 -1.07168 0.00047 0.00125 0.01246 0.01371 -1.05796 D90 -3.08054 0.00024 0.00216 0.00654 0.00868 -3.07185 D91 -3.12702 0.00002 0.00177 0.00592 0.00770 -3.11933 D92 0.01361 0.00010 0.00132 0.00953 0.01086 0.02448 D93 -0.96651 0.00010 0.00342 0.00695 0.01035 -0.95616 D94 2.17412 0.00018 0.00298 0.01056 0.01352 2.18764 D95 0.98870 0.00006 -0.00061 0.00579 0.00519 0.99389 D96 -2.15385 0.00014 -0.00106 0.00940 0.00836 -2.14549 D97 3.11580 0.00192 -0.00417 0.10660 0.10246 -3.06492 D98 0.03620 -0.00218 0.00543 -0.11400 -0.10861 -0.07241 D99 3.12485 -0.00004 0.00038 -0.00163 -0.00126 3.12359 D100 -3.14076 -0.00004 0.00070 -0.00182 -0.00110 3.14133 D101 -0.01768 0.00004 -0.00007 0.00191 0.00183 -0.01585 D102 -0.00010 0.00004 0.00026 0.00172 0.00199 0.00189 D103 0.02651 -0.00001 0.00347 0.00367 0.00712 0.03363 D104 -0.01430 0.00004 0.00287 0.00438 0.00726 -0.00704 D105 -3.10655 -0.00001 -0.00001 -0.00131 -0.00132 -3.10787 D106 0.00308 0.00000 -0.00061 -0.00095 -0.00157 0.00151 Item Value Threshold Converged? Maximum Force 0.014313 0.002500 NO RMS Force 0.001931 0.001667 NO Maximum Displacement 0.314820 0.010000 NO RMS Displacement 0.059767 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531746 0.000000 3 C 1.531672 2.552533 0.000000 4 C 2.556776 1.532511 3.924334 0.000000 5 N 2.448609 3.821707 1.451063 5.005382 0.000000 6 C 3.943295 2.589875 5.137798 1.538150 6.358832 7 N 3.042150 2.480261 4.439619 1.471649 5.320195 8 C 3.651296 4.895144 2.352591 6.190507 1.287848 9 O 4.969265 3.729965 6.262360 2.427133 7.413276 10 O 4.271221 2.753257 5.138538 2.433060 6.504762 11 N 4.743977 6.112380 3.630282 7.298605 2.301516 12 N 4.320498 5.261128 2.808411 6.708877 2.389008 13 C 12.538565 11.022266 13.154110 10.588809 14.583873 14 C 14.070962 12.553682 14.675747 12.109638 16.107811 15 C 12.041942 10.546041 12.495429 10.321808 13.933552 16 C 14.810910 13.297445 15.535862 12.698983 16.949645 17 N 14.611773 13.087373 15.155963 12.706487 16.602980 18 C 10.557629 9.070937 10.982567 8.921153 12.421053 19 O 16.016257 14.501080 16.741804 13.890378 18.157597 20 O 14.097091 12.598445 14.925040 11.880636 16.314053 21 O 10.174838 8.736047 10.441340 8.791201 11.872397 22 O 9.818205 8.305216 10.406766 7.971029 11.838520 23 H 1.098531 2.168405 2.145880 2.808005 2.656402 24 H 1.094445 2.167980 2.155156 2.785725 2.678008 25 H 2.167179 1.097032 2.796438 2.151408 4.125600 26 H 2.173492 1.100578 2.785109 2.157050 4.130940 27 H 2.154207 2.766884 1.109419 4.190451 2.130869 28 H 2.156755 2.752454 1.109772 4.191020 2.131682 29 H 2.741823 2.156259 4.185190 1.099261 5.079878 30 H 3.966988 3.357605 5.414027 2.041306 6.250993 31 H 3.407470 2.701639 4.597485 2.049842 5.565728 32 H 5.241072 3.727233 6.107656 3.248407 7.479141 33 H 4.755081 6.227145 3.918087 7.254499 2.472223 34 H 5.675750 6.989666 4.459358 8.232078 3.228405 35 H 5.325849 6.256217 3.816328 7.713290 3.289742 36 H 4.036752 4.717008 2.518132 6.224212 2.659373 37 H 12.262005 10.765076 12.934756 10.267706 14.341015 38 H 12.192418 10.663556 12.874744 10.149980 14.305570 39 H 14.486505 12.988442 15.026225 12.618889 16.450847 40 H 12.492383 11.028712 12.879102 10.876734 14.300679 41 H 12.519446 11.024893 12.912068 10.861393 14.358563 42 H 15.626850 14.102524 16.169475 13.711137 17.616312 43 H 14.420910 12.891216 15.020167 12.445252 16.465305 44 H 14.799109 13.313072 15.682492 12.520744 17.055780 45 H 8.876366 7.368158 9.437131 7.105683 10.870791 6 7 8 9 10 6 C 0.000000 7 N 2.469182 0.000000 8 C 7.472729 6.534722 0.000000 9 O 1.213596 2.931633 8.572585 0.000000 10 O 1.350536 3.490110 7.472680 2.243690 0.000000 11 N 8.657464 7.532313 1.380712 9.708881 8.756196 12 N 7.816451 7.177634 1.384212 8.984728 7.576386 13 C 9.093499 11.325678 15.341427 8.779169 8.305310 14 C 10.607812 12.819371 16.850807 10.254594 9.836023 15 C 8.900826 11.140508 14.590980 8.791713 7.932531 16 C 11.167949 13.350321 17.766856 10.662713 10.547298 17 N 11.231790 13.328261 17.305069 10.928038 10.412538 18 C 7.545957 9.782559 13.073256 7.553145 6.506579 19 O 12.357377 14.514660 18.971565 11.828120 11.750065 20 O 10.342923 12.492829 17.198520 9.735624 9.850912 21 O 7.532666 9.711450 12.428410 7.732208 6.359893 22 O 6.523086 8.784366 12.598153 6.392731 5.621173 23 H 4.190126 3.430859 3.880588 5.106394 4.657437 24 H 4.272714 2.697793 3.903594 5.171237 4.795289 25 H 2.739066 3.412097 5.068460 3.914946 2.525570 26 H 2.886026 2.718012 5.068650 4.027393 2.769544 27 H 5.281714 4.548116 2.700944 6.430439 5.143199 28 H 5.194986 5.010998 2.697286 6.358879 4.990795 29 H 2.103669 2.068557 6.307469 2.699220 3.103711 30 H 2.574492 1.019664 7.489256 2.581232 3.792971 31 H 2.714681 1.020902 6.694141 3.224180 3.470850 32 H 1.867359 4.184448 8.434675 2.257433 0.977581 33 H 8.688722 7.382286 2.043483 9.667260 8.939522 34 H 9.557881 8.474734 2.110727 10.634619 9.582285 35 H 8.799538 8.172484 2.107423 9.975095 8.510533 36 H 7.198688 6.789207 2.076928 8.393591 6.829071 37 H 8.762302 11.069295 15.134538 8.395599 8.041728 38 H 8.643975 10.767726 15.107767 8.261722 7.934260 39 H 11.137021 13.421990 17.148167 10.845939 10.304787 40 H 9.486455 11.794196 14.909647 9.431052 8.474644 41 H 9.471743 11.607999 14.973787 9.404443 8.466903 42 H 12.229918 14.328376 18.312706 11.902519 11.422384 43 H 10.970031 12.964996 17.204662 10.611768 10.218803 44 H 10.985950 13.086707 17.973120 10.302637 10.579070 45 H 5.698905 7.962603 11.622814 5.689209 4.719087 11 12 13 14 15 11 N 0.000000 12 N 2.320327 0.000000 13 C 16.694213 15.048631 0.000000 14 C 18.206794 16.529587 1.533627 0.000000 15 C 15.956402 14.180838 1.531518 2.529137 0.000000 16 C 19.104853 17.539751 2.587131 1.536917 3.922321 17 N 18.676608 16.921218 2.476852 1.472373 2.991315 18 C 14.439367 12.669653 2.598499 3.928540 1.518287 19 O 20.311873 18.733090 3.722421 2.419745 4.939959 20 O 18.513617 17.069772 2.744858 2.429742 4.261414 21 O 13.797083 11.921902 3.738759 4.945319 2.420006 22 O 13.950957 12.330285 2.748379 4.270450 2.399982 23 H 4.803048 4.711521 12.861240 14.393750 12.421574 24 H 4.838489 4.725123 13.079855 14.606300 12.643038 25 H 6.330631 5.263992 10.545616 12.076321 10.001171 26 H 6.345823 5.245561 10.800085 12.317695 10.256622 27 H 4.013554 2.797834 12.973781 14.479995 12.260526 28 H 3.999982 2.799377 12.725106 14.237275 12.003832 29 H 7.308600 6.961806 11.032874 12.547240 10.830680 30 H 8.442313 8.172183 11.159398 12.625301 11.112779 31 H 7.749239 7.203933 11.086555 12.566133 10.853170 32 H 9.724734 8.496907 7.373046 8.901152 7.075096 33 H 1.007996 3.231174 17.037565 18.561549 16.376610 34 H 1.006413 2.540131 17.387900 18.888726 16.589931 35 H 2.527311 1.007956 15.800956 17.264023 14.875171 36 H 3.247649 1.006629 14.114566 15.586068 13.219569 37 H 16.466151 14.903302 1.093783 2.160568 2.169877 38 H 16.459682 14.866336 1.096785 2.163323 2.170845 39 H 18.499956 16.779010 2.160168 1.099082 2.716073 40 H 16.264568 14.453814 2.178323 2.794720 1.098554 41 H 16.349590 14.503724 2.170295 2.735722 1.095356 42 H 19.684551 17.917177 3.356070 2.042448 3.901206 43 H 18.573769 16.865168 2.721215 2.051794 3.398752 44 H 19.274777 17.889153 3.720647 3.249060 5.233860 45 H 12.976957 11.356043 3.721861 5.238778 3.217001 16 17 18 19 20 16 C 0.000000 17 N 2.478951 0.000000 18 C 5.177929 4.385544 0.000000 19 O 1.213237 2.903200 6.283986 0.000000 20 O 1.350744 3.488318 5.219881 2.245342 0.000000 21 O 6.284985 5.249948 1.210846 7.346821 6.407949 22 O 5.218746 4.902728 1.352753 6.405012 4.912189 23 H 15.071833 15.030595 10.956276 16.280145 14.308228 24 H 15.305422 15.100281 11.175705 16.500006 14.555720 25 H 12.863229 12.666141 8.514227 14.074316 12.209141 26 H 13.130539 12.734983 8.774556 14.322613 12.497479 27 H 15.396846 14.857237 10.747698 16.590956 14.841505 28 H 15.136336 14.759255 10.491282 16.344024 14.570790 29 H 13.062653 13.246497 9.458077 14.253536 12.186714 30 H 13.046260 13.169638 9.825591 14.190173 12.116888 31 H 13.153876 12.969563 9.496660 14.306722 12.353819 32 H 9.582111 9.502953 5.692152 10.783632 8.875217 33 H 19.395630 19.068446 14.863223 20.605484 18.742795 34 H 19.832705 19.327504 15.074092 21.036061 19.284194 35 H 18.316168 17.627617 13.373771 19.502583 17.889412 36 H 16.622250 15.956726 11.711504 17.810289 16.185186 37 H 2.752445 3.414836 2.878510 3.942241 2.543133 38 H 2.893291 2.722762 2.840621 4.009341 2.762633 39 H 2.097591 2.068520 4.174258 2.717200 3.103865 40 H 4.180356 3.395355 2.104803 5.105206 4.661511 41 H 4.228166 2.613402 2.118358 5.097398 4.767001 42 H 2.607986 1.019602 5.346665 2.579057 3.820912 43 H 2.705617 1.020995 4.598508 3.142091 3.453013 44 H 1.872813 4.177194 6.193871 2.267157 0.979613 45 H 6.190118 5.819699 1.865989 7.379490 5.832557 21 22 23 24 25 21 O 0.000000 22 O 2.244877 0.000000 23 H 10.619482 10.173190 0.000000 24 H 10.841410 10.383700 1.753946 0.000000 25 H 8.123588 7.819611 2.515107 3.074266 0.000000 26 H 8.384655 8.078252 3.081617 2.545772 1.751381 27 H 10.160692 10.231721 3.055625 2.501446 3.114128 28 H 9.895855 9.990045 2.501017 3.062483 2.539155 29 H 9.373111 8.468532 2.541607 3.034477 2.531159 30 H 9.879776 8.734396 4.193788 3.620928 4.168640 31 H 9.393305 8.549468 4.045628 3.014393 3.658943 32 H 5.669218 4.724641 5.587051 5.738922 3.459625 33 H 14.286337 14.294663 4.677364 4.711487 6.539936 34 H 14.375707 14.651406 5.773037 5.784596 7.159762 35 H 12.571100 13.104474 5.686361 5.701564 6.222386 36 H 10.944938 11.407473 4.554838 4.562514 4.629382 37 H 4.027934 2.728631 12.496209 12.834830 10.249012 38 H 4.007108 2.637303 12.556428 12.654558 10.286963 39 H 5.055533 4.718557 14.776618 15.086249 12.432028 40 H 2.679908 3.118745 12.823872 13.163221 10.395023 41 H 2.710069 3.114784 12.977336 13.084034 10.525702 42 H 6.174036 5.891935 16.037153 16.117179 13.674288 43 H 5.513700 4.915325 14.870617 14.842258 12.550855 44 H 7.384839 5.833964 14.980384 15.229140 12.952803 45 H 2.256638 0.976747 9.250324 9.459578 6.869899 26 27 28 29 30 26 H 0.000000 27 H 2.540990 0.000000 28 H 3.065496 1.768605 0.000000 29 H 3.060857 4.701529 4.385581 0.000000 30 H 3.637080 5.564153 5.944740 2.359861 0.000000 31 H 2.508029 4.455322 5.202523 2.925051 1.631875 32 H 3.698780 6.087229 5.919184 3.829327 4.302944 33 H 6.560974 4.425906 4.418190 7.164681 8.230410 34 H 7.153346 4.717878 4.732340 8.275044 9.400983 35 H 6.204135 3.749766 3.749597 7.963336 9.169821 36 H 4.598711 2.314534 2.317496 6.575788 7.791625 37 H 10.651013 12.845902 12.478611 10.612402 10.866270 38 H 10.398354 12.657929 12.532646 10.641412 10.555592 39 H 12.784784 14.858961 14.515507 13.020213 13.270539 40 H 10.790340 12.687122 12.305737 11.329831 11.802237 41 H 10.636173 12.589502 12.451425 11.451648 11.612102 42 H 13.754432 15.871604 15.763051 14.238032 14.152554 43 H 12.505933 14.692575 14.694953 13.018455 12.766692 44 H 13.241702 15.622452 15.352175 12.787947 12.651344 45 H 7.133973 9.260891 9.019171 7.632127 7.981373 31 32 33 34 35 31 H 0.000000 32 H 4.123894 0.000000 33 H 7.685186 9.913491 0.000000 34 H 8.641639 10.543149 1.738813 0.000000 35 H 8.173695 9.414660 3.530162 2.330695 0.000000 36 H 6.747243 7.719276 4.085680 3.544882 1.722043 37 H 10.927070 7.100142 16.772255 17.185801 15.677682 38 H 10.483139 6.987244 16.770868 17.177526 15.648194 39 H 13.202465 9.392985 18.884696 19.155580 17.481540 40 H 11.556455 7.651572 16.712409 16.870569 15.112941 41 H 11.233795 7.640123 16.804256 16.952187 15.168299 42 H 13.972613 10.508278 20.080576 20.330456 18.614633 43 H 12.570111 9.304042 18.937045 19.245182 17.596246 44 H 12.973440 9.603127 19.470970 20.065202 18.725262 45 H 7.727827 3.860557 13.327333 13.675509 12.135166 36 37 38 39 40 36 H 0.000000 37 H 13.995226 0.000000 38 H 13.942279 1.747284 0.000000 39 H 15.830688 2.538588 3.066076 0.000000 40 H 13.492636 2.523878 3.085312 2.526897 0.000000 41 H 13.524898 3.076525 2.557738 2.980734 1.740500 42 H 16.949661 4.177875 3.654709 2.341619 4.132227 43 H 15.910021 3.680216 2.540801 2.925164 4.045777 44 H 17.019348 3.487011 3.681953 3.843821 5.601885 45 H 10.435867 3.655636 3.571186 5.650966 3.838664 41 42 43 44 45 41 H 0.000000 42 H 3.511272 0.000000 43 H 2.987266 1.630041 0.000000 44 H 5.704979 4.331975 4.082052 0.000000 45 H 3.842154 6.817975 5.807005 6.732671 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.020185 0.830643 -0.122648 2 6 0 4.501484 0.754958 0.061920 3 6 0 6.701239 -0.537334 -0.018613 4 6 0 3.816757 2.123524 -0.020343 5 7 0 8.131476 -0.405344 -0.224963 6 6 0 2.280205 2.079583 -0.074963 7 7 0 4.262088 3.009879 1.066766 8 6 0 8.855931 -1.468891 -0.174131 9 8 0 1.585868 3.073496 -0.128335 10 8 0 1.750454 0.838974 -0.010142 11 7 0 10.215392 -1.367622 -0.393166 12 7 0 8.418073 -2.757816 0.076859 13 6 0 -6.452061 -0.457137 -0.140630 14 6 0 -7.974040 -0.636312 -0.081591 15 6 0 -5.730201 -1.800089 0.004085 16 6 0 -8.785843 0.618943 -0.438557 17 7 0 -8.390211 -1.177904 1.222771 18 6 0 -4.212471 -1.764465 0.024675 19 8 0 -9.993823 0.671208 -0.338569 20 8 0 -8.037524 1.713443 -0.696627 21 8 0 -3.503771 -2.742473 0.110659 22 8 0 -3.705414 -0.513258 -0.060842 23 1 0 6.257606 1.258562 -1.106156 24 1 0 6.457182 1.506947 0.618606 25 1 0 4.064152 0.097104 -0.699294 26 1 0 4.258181 0.292114 1.030347 27 1 0 6.463496 -0.968917 0.975382 28 1 0 6.235119 -1.218364 -0.760586 29 1 0 4.113018 2.614515 -0.958177 30 1 0 3.761063 3.894863 0.992664 31 1 0 3.993335 2.604601 1.964408 32 1 0 0.781562 0.966176 -0.037237 33 1 0 10.580280 -0.443337 -0.562311 34 1 0 10.853548 -2.139687 -0.295489 35 1 0 9.041404 -3.549396 0.105748 36 1 0 7.438853 -2.931917 0.232162 37 1 0 -6.177364 0.023132 -1.084158 38 1 0 -6.133043 0.232935 0.649919 39 1 0 -8.279330 -1.377979 -0.833061 40 1 0 -6.005629 -2.480296 -0.813397 41 1 0 -6.054296 -2.309494 0.918018 42 1 0 -9.402834 -1.296956 1.219827 43 1 0 -8.188771 -0.494411 1.953996 44 1 0 -8.673232 2.445604 -0.836122 45 1 0 -2.735459 -0.625823 -0.037342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4957052 0.0358591 0.0337712 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1566.4137276011 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.12537842 A.U. after 12 cycles Convg = 0.9156D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004609905 RMS 0.000948078 Step number 5 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.98D-01 RLast= 4.04D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00232 Eigenvalues --- 0.00285 0.00295 0.00740 0.00741 0.01257 Eigenvalues --- 0.01355 0.01410 0.01448 0.01808 0.02001 Eigenvalues --- 0.02384 0.02399 0.03103 0.03204 0.03233 Eigenvalues --- 0.03246 0.03267 0.03302 0.03347 0.03390 Eigenvalues --- 0.03510 0.03778 0.03835 0.03952 0.03963 Eigenvalues --- 0.03968 0.04048 0.04395 0.04536 0.04572 Eigenvalues --- 0.04701 0.04720 0.04744 0.05003 0.05080 Eigenvalues --- 0.05224 0.05347 0.06062 0.07101 0.07143 Eigenvalues --- 0.08067 0.08324 0.08383 0.10399 0.11363 Eigenvalues --- 0.12020 0.12209 0.12253 0.13338 0.13471 Eigenvalues --- 0.13868 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16028 Eigenvalues --- 0.16043 0.16307 0.18325 0.18339 0.19052 Eigenvalues --- 0.19118 0.19244 0.21807 0.21870 0.21893 Eigenvalues --- 0.21948 0.22008 0.24544 0.24828 0.24959 Eigenvalues --- 0.24991 0.25000 0.25000 0.25030 0.25515 Eigenvalues --- 0.26941 0.27256 0.27353 0.27440 0.27540 Eigenvalues --- 0.27974 0.34234 0.34255 0.34287 0.34297 Eigenvalues --- 0.34338 0.34378 0.34384 0.34398 0.34402 Eigenvalues --- 0.34412 0.34416 0.34447 0.35499 0.35707 Eigenvalues --- 0.36535 0.37558 0.38122 0.43974 0.43981 Eigenvalues --- 0.44001 0.44021 0.46236 0.49488 0.59458 Eigenvalues --- 0.61046 0.61142 0.61223 0.63745 0.71904 Eigenvalues --- 0.72766 0.74563 0.77023 0.83223 0.91593 Eigenvalues --- 0.91894 0.93786 0.94190 1.001421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.347 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01767376 RMS(Int)= 0.00045149 Iteration 2 RMS(Cart)= 0.00058753 RMS(Int)= 0.00028380 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00028380 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89458 0.00027 0.00000 0.00101 0.00101 2.89559 R2 2.89444 0.00002 0.00000 -0.00052 -0.00052 2.89392 R3 2.07592 -0.00005 0.00000 -0.00003 -0.00003 2.07589 R4 2.06820 0.00007 0.00000 0.00003 0.00003 2.06823 R5 2.89603 0.00011 0.00000 0.00114 0.00114 2.89716 R6 2.07309 -0.00008 0.00000 -0.00021 -0.00021 2.07288 R7 2.07979 -0.00012 0.00000 -0.00009 -0.00009 2.07970 R8 2.74211 -0.00151 0.00000 0.00022 0.00022 2.74233 R9 2.09650 -0.00051 0.00000 -0.00096 -0.00096 2.09554 R10 2.09717 -0.00068 0.00000 -0.00152 -0.00152 2.09564 R11 2.90668 -0.00061 0.00000 0.00073 0.00073 2.90741 R12 2.78101 -0.00118 0.00000 -0.00155 -0.00155 2.77946 R13 2.07730 -0.00009 0.00000 -0.00023 -0.00023 2.07707 R14 2.43368 -0.00356 0.00000 -0.00221 -0.00221 2.43147 R15 2.29336 0.00091 0.00000 0.00028 0.00028 2.29365 R16 2.55214 0.00421 0.00000 0.00696 0.00696 2.55911 R17 1.92689 -0.00016 0.00000 -0.00028 -0.00028 1.92660 R18 1.92922 -0.00020 0.00000 -0.00026 -0.00026 1.92896 R19 2.60917 -0.00124 0.00000 0.00031 0.00031 2.60948 R20 2.61578 -0.00231 0.00000 -0.00113 -0.00113 2.61465 R21 1.84736 -0.00068 0.00000 0.00135 0.00135 1.84871 R22 8.91778 0.00012 0.00000 0.02980 0.02980 8.94758 R23 1.90484 -0.00147 0.00000 -0.00093 -0.00093 1.90390 R24 1.90185 -0.00131 0.00000 -0.00073 -0.00073 1.90112 R25 1.90476 -0.00139 0.00000 -0.00076 -0.00076 1.90400 R26 1.90225 -0.00127 0.00000 -0.00096 -0.00096 1.90130 R27 2.89813 -0.00022 0.00000 0.00069 0.00069 2.89882 R28 2.89415 0.00022 0.00000 0.00124 0.00124 2.89538 R29 2.06695 0.00011 0.00000 0.00018 0.00018 2.06713 R30 2.07262 -0.00022 0.00000 -0.00027 -0.00027 2.07235 R31 2.90435 0.00070 0.00000 0.00233 0.00233 2.90668 R32 2.78238 -0.00325 0.00000 -0.00474 -0.00474 2.77765 R33 2.07696 0.00044 0.00000 0.00047 0.00047 2.07743 R34 2.86915 -0.00166 0.00000 -0.00195 -0.00195 2.86719 R35 2.07597 -0.00020 0.00000 -0.00026 -0.00026 2.07571 R36 2.06992 0.00014 0.00000 0.00022 0.00022 2.07014 R37 2.29269 0.00069 0.00000 0.00028 0.00028 2.29296 R38 2.55254 0.00251 0.00000 0.00563 0.00563 2.55816 R39 1.92677 -0.00032 0.00000 -0.00046 -0.00046 1.92631 R40 1.92940 -0.00020 0.00000 -0.00029 -0.00029 1.92911 R41 2.28817 0.00094 0.00000 0.00043 0.00043 2.28860 R42 2.55633 0.00461 0.00000 0.00751 0.00751 2.56384 R43 1.85120 -0.00228 0.00000 -0.00019 -0.00019 1.85101 R44 8.92828 0.00021 0.00000 0.03035 0.03035 8.95863 R45 1.84578 -0.00067 0.00000 0.00147 0.00147 1.84726 A1 1.96985 -0.00025 0.00000 -0.00070 -0.00070 1.96915 A2 1.91921 -0.00009 0.00000 -0.00075 -0.00075 1.91846 A3 1.92283 0.00011 0.00000 -0.00004 -0.00004 1.92279 A4 1.88874 0.00022 0.00000 0.00100 0.00100 1.88974 A5 1.90536 -0.00001 0.00000 -0.00037 -0.00037 1.90499 A6 1.85393 0.00004 0.00000 0.00099 0.00099 1.85491 A7 1.97404 0.00014 0.00000 0.00061 0.00061 1.97465 A8 1.91907 0.00001 0.00000 0.00036 0.00036 1.91943 A9 1.92409 -0.00013 0.00000 -0.00104 -0.00104 1.92305 A10 1.89669 -0.00006 0.00000 -0.00006 -0.00006 1.89663 A11 1.90077 -0.00008 0.00000 -0.00061 -0.00061 1.90016 A12 1.84445 0.00012 0.00000 0.00075 0.00075 1.84520 A13 1.92556 -0.00055 0.00000 -0.00338 -0.00338 1.92218 A14 1.88916 0.00043 0.00000 0.00140 0.00139 1.89055 A15 1.89221 0.00039 0.00000 0.00136 0.00136 1.89358 A16 1.95413 -0.00008 0.00000 -0.00046 -0.00046 1.95367 A17 1.95490 -0.00012 0.00000 -0.00093 -0.00093 1.95397 A18 1.84449 -0.00002 0.00000 0.00238 0.00238 1.84687 A19 2.00725 -0.00018 0.00000 -0.00176 -0.00176 2.00550 A20 1.94228 -0.00006 0.00000 -0.00005 -0.00005 1.94223 A21 1.90102 -0.00008 0.00000 -0.00024 -0.00024 1.90078 A22 1.92381 0.00009 0.00000 0.00041 0.00041 1.92422 A23 1.82523 0.00024 0.00000 0.00064 0.00064 1.82587 A24 1.85423 0.00001 0.00000 0.00127 0.00127 1.85550 A25 2.06431 -0.00117 0.00000 0.00307 0.00307 2.06739 A26 2.15281 -0.00035 0.00000 -0.00084 -0.00084 2.15197 A27 2.00026 0.00105 0.00000 0.00307 0.00306 2.00332 A28 2.12941 -0.00068 0.00000 -0.00205 -0.00206 2.12735 A29 1.89691 -0.00015 0.00000 -0.00021 -0.00021 1.89670 A30 1.90790 -0.00031 0.00000 -0.00021 -0.00021 1.90769 A31 1.85365 0.00016 0.00000 0.00024 0.00024 1.85389 A32 2.07949 0.00032 0.00000 0.00047 0.00047 2.07997 A33 2.21205 -0.00187 0.00000 -0.00178 -0.00178 2.21027 A34 1.99162 0.00155 0.00000 0.00129 0.00129 1.99291 A35 1.84202 0.00042 0.00000 -0.00184 -0.00184 1.84018 A36 2.28859 0.00041 0.00000 -0.00063 -0.00063 2.28796 A37 0.44662 -0.00001 0.00000 0.00121 0.00121 0.44784 A38 2.03789 0.00021 0.00000 -0.00062 -0.00080 2.03709 A39 2.15636 -0.00036 0.00000 -0.00191 -0.00210 2.15426 A40 2.08310 -0.00001 0.00000 -0.00111 -0.00130 2.08180 A41 2.14224 -0.00017 0.00000 -0.00155 -0.00155 2.14069 A42 2.09063 -0.00006 0.00000 0.00081 0.00080 2.09143 A43 2.05028 0.00023 0.00000 0.00069 0.00069 2.05097 A44 1.94086 0.00070 0.00000 0.00343 0.00343 1.94429 A45 1.91107 -0.00019 0.00000 -0.00088 -0.00088 1.91019 A46 1.91178 -0.00035 0.00000 -0.00226 -0.00226 1.90952 A47 1.92641 -0.00013 0.00000 0.00041 0.00041 1.92682 A48 1.92464 -0.00029 0.00000 -0.00149 -0.00148 1.92316 A49 1.84674 0.00023 0.00000 0.00059 0.00059 1.84733 A50 2.00405 0.00008 0.00000 -0.00213 -0.00214 2.00191 A51 1.93648 0.00041 0.00000 -0.00101 -0.00102 1.93545 A52 1.90517 -0.00071 0.00000 -0.00193 -0.00193 1.90324 A53 1.93573 -0.00106 0.00000 -0.00414 -0.00415 1.93158 A54 1.81895 0.00128 0.00000 0.00891 0.00892 1.82787 A55 1.85352 0.00005 0.00000 0.00119 0.00120 1.85472 A56 2.03966 -0.00060 0.00000 -0.00290 -0.00290 2.03675 A57 1.93313 -0.00002 0.00000 0.00045 0.00045 1.93358 A58 1.92536 0.00013 0.00000 0.00014 0.00013 1.92549 A59 1.84964 0.00035 0.00000 0.00135 0.00135 1.85100 A60 1.87064 0.00010 0.00000 -0.00029 -0.00029 1.87035 A61 1.83253 0.00012 0.00000 0.00174 0.00174 1.83427 A62 2.14356 0.00051 0.00000 0.00548 0.00302 2.14657 A63 1.99714 0.00031 0.00000 0.00443 0.00197 1.99911 A64 2.13228 0.00003 0.00000 0.00745 0.00499 2.13727 A65 1.89770 -0.00030 0.00000 -0.00119 -0.00120 1.89650 A66 1.90970 -0.00070 0.00000 -0.00199 -0.00199 1.90771 A67 1.85061 0.00025 0.00000 -0.00040 -0.00041 1.85021 A68 2.17376 -0.00029 0.00000 -0.00037 -0.00037 2.17339 A69 1.97745 0.00073 0.00000 0.00191 0.00191 1.97937 A70 2.13197 -0.00044 0.00000 -0.00154 -0.00154 2.13042 A71 1.84762 0.00068 0.00000 0.00778 0.00778 1.85541 A72 2.27220 0.00039 0.00000 -0.00093 -0.00094 2.27126 A73 1.83808 0.00048 0.00000 -0.00172 -0.00172 1.83636 A74 0.43439 -0.00009 0.00000 0.00078 0.00078 0.43517 A75 2.69206 -0.00001 0.00000 -0.00130 -0.00130 2.69076 A76 2.71011 0.00011 0.00000 -0.00070 -0.00070 2.70941 D1 3.12662 -0.00010 0.00000 -0.00184 -0.00184 3.12478 D2 -1.03282 -0.00007 0.00000 -0.00123 -0.00123 -1.03405 D3 0.99394 0.00000 0.00000 -0.00072 -0.00072 0.99322 D4 -1.04577 -0.00005 0.00000 -0.00157 -0.00157 -1.04735 D5 1.07797 -0.00002 0.00000 -0.00096 -0.00096 1.07700 D6 3.10473 0.00005 0.00000 -0.00045 -0.00045 3.10428 D7 0.99187 0.00001 0.00000 -0.00084 -0.00084 0.99102 D8 3.11561 0.00004 0.00000 -0.00023 -0.00023 3.11538 D9 -1.14082 0.00011 0.00000 0.00028 0.00028 -1.14054 D10 3.12390 -0.00007 0.00000 0.00010 0.00010 3.12400 D11 -1.01563 -0.00023 0.00000 -0.00169 -0.00169 -1.01732 D12 0.97728 0.00017 0.00000 0.00251 0.00252 0.97980 D13 0.99585 0.00006 0.00000 0.00081 0.00081 0.99666 D14 3.13951 -0.00010 0.00000 -0.00098 -0.00099 3.13853 D15 -1.15076 0.00030 0.00000 0.00322 0.00322 -1.14754 D16 -1.01476 -0.00010 0.00000 -0.00070 -0.00070 -1.01546 D17 1.12890 -0.00026 0.00000 -0.00249 -0.00250 1.12640 D18 3.12180 0.00014 0.00000 0.00171 0.00171 3.12352 D19 2.97269 0.00017 0.00000 0.00190 0.00190 2.97458 D20 -1.10723 0.00010 0.00000 0.00096 0.00096 -1.10627 D21 0.93122 0.00004 0.00000 0.00234 0.00234 0.93356 D22 0.83641 0.00010 0.00000 0.00107 0.00107 0.83747 D23 3.03968 0.00003 0.00000 0.00013 0.00013 3.03981 D24 -1.20505 -0.00003 0.00000 0.00151 0.00151 -1.20354 D25 -1.16483 0.00004 0.00000 0.00053 0.00053 -1.16430 D26 1.03844 -0.00003 0.00000 -0.00040 -0.00040 1.03803 D27 3.07689 -0.00010 0.00000 0.00098 0.00098 3.07787 D28 -3.13773 0.00004 0.00000 -0.00002 -0.00002 -3.13775 D29 1.04028 -0.00008 0.00000 0.00084 0.00084 1.04112 D30 -1.02815 0.00007 0.00000 -0.00125 -0.00125 -1.02940 D31 3.12819 -0.00007 0.00000 -0.01600 -0.01600 3.11219 D32 0.02644 -0.00062 0.00000 -0.02096 -0.02096 0.00548 D33 0.91547 0.00007 0.00000 -0.01486 -0.01486 0.90061 D34 -2.18628 -0.00048 0.00000 -0.01982 -0.01982 -2.20610 D35 -1.07096 -0.00011 0.00000 -0.01684 -0.01684 -1.08780 D36 2.11048 -0.00065 0.00000 -0.02180 -0.02181 2.08868 D37 -3.10933 0.00005 0.00000 0.00026 0.00026 -3.10907 D38 -1.09324 -0.00001 0.00000 0.00032 0.00032 -1.09293 D39 -0.86080 -0.00017 0.00000 -0.00180 -0.00180 -0.86260 D40 1.15529 -0.00022 0.00000 -0.00174 -0.00174 1.15355 D41 1.10705 0.00016 0.00000 -0.00019 -0.00019 1.10685 D42 3.12313 0.00011 0.00000 -0.00014 -0.00014 3.12300 D43 3.12023 0.00005 0.00000 -0.00006 -0.00006 3.12017 D44 -0.01437 0.00006 0.00000 0.00275 0.00275 -0.01163 D45 3.12262 0.00026 0.00000 0.00157 0.00157 3.12419 D46 3.13009 0.00028 0.00000 0.00239 0.00239 3.13247 D47 0.02029 -0.00029 0.00000 -0.00335 -0.00335 0.01694 D48 0.02775 -0.00027 0.00000 -0.00253 -0.00253 0.02522 D49 0.02626 0.00075 0.00000 0.02034 0.02033 0.04659 D50 3.05095 -0.00082 0.00000 -0.01603 -0.01601 3.03494 D51 -3.12147 0.00073 0.00000 0.01786 0.01785 -3.10362 D52 -0.09678 -0.00084 0.00000 -0.01851 -0.01850 -0.11527 D53 -3.13794 -0.00042 0.00000 -0.01276 -0.01276 3.13249 D54 0.01236 -0.00013 0.00000 -0.00603 -0.00603 0.00633 D55 0.01034 -0.00041 0.00000 -0.01007 -0.01007 0.00027 D56 -3.12254 -0.00012 0.00000 -0.00334 -0.00334 -3.12589 D57 3.12999 -0.00003 0.00000 -0.00173 -0.00173 3.12826 D58 0.00142 -0.00000 0.00000 -0.00033 -0.00033 0.00109 D59 -0.02378 -0.00002 0.00000 -0.00013 -0.00013 -0.02392 D60 -0.00713 0.00002 0.00000 0.00166 0.00166 -0.00548 D61 -2.98077 -0.00093 0.00000 -0.01391 -0.01391 -2.99467 D62 1.09040 0.00011 0.00000 -0.00559 -0.00559 1.08481 D63 -0.94634 0.00024 0.00000 -0.00529 -0.00530 -0.95164 D64 -0.84723 -0.00076 0.00000 -0.01172 -0.01172 -0.85895 D65 -3.05925 0.00028 0.00000 -0.00340 -0.00340 -3.06265 D66 1.18719 0.00041 0.00000 -0.00310 -0.00310 1.18409 D67 1.17063 -0.00078 0.00000 -0.01277 -0.01277 1.15786 D68 -1.04139 0.00026 0.00000 -0.00445 -0.00445 -1.04584 D69 -3.07814 0.00039 0.00000 -0.00416 -0.00416 -3.08229 D70 -3.09603 0.00019 0.00000 0.00366 0.00366 -3.09237 D71 1.06719 0.00018 0.00000 0.00364 0.00364 1.07083 D72 -0.95410 -0.00002 0.00000 0.00116 0.00116 -0.95294 D73 1.06253 0.00005 0.00000 0.00217 0.00217 1.06470 D74 -1.05744 0.00004 0.00000 0.00215 0.00215 -1.05528 D75 -3.07873 -0.00017 0.00000 -0.00033 -0.00033 -3.07906 D76 -0.97171 0.00002 0.00000 0.00209 0.00209 -0.96962 D77 -3.09168 0.00001 0.00000 0.00208 0.00208 -3.08960 D78 1.17022 -0.00019 0.00000 -0.00041 -0.00041 1.16981 D79 -3.03862 -0.00290 0.00000 -0.04791 -0.04791 -3.08653 D80 -0.04719 0.00331 0.00000 0.07952 0.07951 0.03232 D81 -0.82622 -0.00319 0.00000 -0.05462 -0.05461 -0.88082 D82 2.16521 0.00301 0.00000 0.07281 0.07281 2.23802 D83 1.16143 -0.00292 0.00000 -0.05036 -0.05036 1.11107 D84 -2.13033 0.00328 0.00000 0.07707 0.07706 -2.05327 D85 -3.12620 -0.00005 0.00000 -0.00169 -0.00168 -3.12788 D86 1.14310 0.00020 0.00000 0.00053 0.00053 1.14363 D87 0.90781 0.00037 0.00000 0.00528 0.00527 0.91309 D88 -1.10608 0.00062 0.00000 0.00749 0.00749 -1.09859 D89 -1.05796 -0.00065 0.00000 -0.00383 -0.00383 -1.06180 D90 -3.07185 -0.00040 0.00000 -0.00162 -0.00162 -3.07347 D91 -3.11933 0.00013 0.00000 0.00540 0.00540 -3.11392 D92 0.02448 0.00007 0.00000 0.00480 0.00480 0.02928 D93 -0.95616 -0.00002 0.00000 0.00509 0.00509 -0.95107 D94 2.18764 -0.00008 0.00000 0.00449 0.00449 2.19213 D95 0.99389 0.00031 0.00000 0.00755 0.00755 1.00144 D96 -2.14549 0.00025 0.00000 0.00694 0.00694 -2.13854 D97 -3.06492 -0.00310 0.00000 -0.06387 -0.06394 -3.12886 D98 -0.07241 0.00311 0.00000 0.06245 0.06253 -0.00988 D99 3.12359 0.00002 0.00000 0.00021 0.00021 3.12379 D100 3.14133 0.00002 0.00000 0.00004 0.00004 3.14136 D101 -0.01585 -0.00003 0.00000 -0.00038 -0.00038 -0.01624 D102 0.00189 -0.00004 0.00000 -0.00055 -0.00055 0.00134 D103 0.03363 0.00001 0.00000 0.00120 0.00120 0.03483 D104 -0.00704 0.00002 0.00000 0.00164 0.00164 -0.00540 D105 -3.10787 -0.00002 0.00000 -0.00069 -0.00069 -3.10856 D106 0.00151 -0.00000 0.00000 -0.00035 -0.00035 0.00116 Item Value Threshold Converged? Maximum Force 0.004610 0.002500 NO RMS Force 0.000948 0.001667 YES Maximum Displacement 0.105269 0.010000 NO RMS Displacement 0.017655 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532278 0.000000 3 C 1.531397 2.552152 0.000000 4 C 2.558238 1.533112 3.924940 0.000000 5 N 2.445595 3.819811 1.451177 5.003831 0.000000 6 C 3.944155 2.589254 5.137041 1.538536 6.356825 7 N 3.042596 2.480045 4.439016 1.470828 5.317138 8 C 3.648973 4.895307 2.353857 6.190162 1.286680 9 O 4.971192 3.729392 6.262469 2.427071 7.412520 10 O 4.274140 2.756546 5.138969 2.438787 6.504091 11 N 4.739847 6.110797 3.631306 7.295689 2.300982 12 N 4.319442 5.263490 2.808694 6.711031 2.386372 13 C 12.559184 11.043322 13.173092 10.609728 14.601860 14 C 14.091719 12.574670 14.695526 12.129690 16.126688 15 C 12.064163 10.569193 12.516031 10.344740 13.953105 16 C 14.824353 13.310603 15.549411 12.709959 16.962316 17 N 14.626392 13.101963 15.167614 12.722343 16.614310 18 C 10.580258 9.094610 11.003950 8.944017 12.441298 19 O 16.033417 14.518507 16.758811 13.906006 18.173289 20 O 14.107482 12.609785 14.934198 11.891752 16.321220 21 O 10.195357 8.758005 10.461014 8.811927 11.890833 22 O 9.838787 8.326344 10.426224 7.991161 11.856897 23 H 1.098514 2.168314 2.146369 2.809561 2.653862 24 H 1.094460 2.168429 2.154655 2.786852 2.674231 25 H 2.167826 1.096919 2.796805 2.151809 4.124937 26 H 2.173166 1.100532 2.783382 2.157093 4.128387 27 H 2.154635 2.768052 1.108909 4.191725 2.130248 28 H 2.156937 2.753839 1.108967 4.193469 2.130505 29 H 2.744121 2.156522 4.187058 1.099139 5.079571 30 H 3.967585 3.357318 5.413606 2.040327 6.248076 31 H 3.406937 2.700895 4.595422 2.048872 5.561603 32 H 5.244590 3.730819 6.109414 3.252666 7.479730 33 H 4.748726 6.222665 3.917880 7.248281 2.471595 34 H 5.670671 6.987615 4.459032 8.228531 3.226186 35 H 5.324158 6.258526 3.816146 7.715245 3.286444 36 H 4.037745 4.721727 2.518533 6.229086 2.656753 37 H 12.286141 10.789910 12.958621 10.290894 14.363379 38 H 12.207484 10.678456 12.886575 10.166611 14.316933 39 H 14.512239 13.014762 15.052693 12.642387 16.476045 40 H 12.517055 11.054784 12.903810 10.900835 14.323858 41 H 12.538042 11.044086 12.927734 10.881796 14.373736 42 H 15.641539 14.117118 16.181873 13.726198 17.628362 43 H 14.427648 12.897505 15.022466 12.454502 16.467673 44 H 14.801882 13.317330 15.684456 12.524420 17.055108 45 H 8.896590 7.389147 9.455994 7.125868 10.888517 6 7 8 9 10 6 C 0.000000 7 N 2.469186 0.000000 8 C 7.472481 6.531881 0.000000 9 O 1.213745 2.925725 8.573061 0.000000 10 O 1.354220 3.502718 7.474501 2.245815 0.000000 11 N 8.655149 7.526539 1.380875 9.707341 8.756333 12 N 7.818643 7.177478 1.383616 8.987190 7.580788 13 C 9.113198 11.352083 15.363655 8.796884 8.322226 14 C 10.626472 12.843905 16.874480 10.270552 9.852733 15 C 8.921882 11.170968 14.615124 8.810382 7.950688 16 C 11.178059 13.361810 17.784732 10.669645 10.556504 17 N 11.245605 13.351114 17.320206 10.939201 10.424523 18 C 7.566339 9.813574 13.098242 7.570307 6.524478 19 O 12.372179 14.534130 18.992295 11.840040 11.763840 20 O 10.354036 12.511554 17.209531 9.746171 9.859174 21 O 7.550024 9.742651 12.452096 7.746065 6.374615 22 O 6.541198 8.810249 12.620939 6.407347 5.637389 23 H 4.191812 3.431753 3.877570 5.112505 4.655897 24 H 4.273422 2.698369 3.899274 5.170734 4.802401 25 H 2.738211 3.411618 5.070724 3.917170 2.520063 26 H 2.884262 2.717252 5.068817 4.021760 2.779622 27 H 5.281303 4.547802 2.702725 6.428074 5.148737 28 H 5.196505 5.011734 2.698675 6.363046 4.989366 29 H 2.104413 2.068716 6.307615 2.705457 3.101403 30 H 2.574960 1.019514 7.486259 2.575264 3.804972 31 H 2.713618 1.020762 6.690672 3.213319 3.488350 32 H 1.869799 4.193721 8.438215 2.257520 0.978297 33 H 8.683660 7.370384 2.042746 9.663114 8.937283 34 H 9.555448 8.466043 2.109399 10.632619 9.582995 35 H 8.801687 8.173326 2.105678 9.977449 8.514999 36 H 7.203454 6.791358 2.076441 8.398352 6.836064 37 H 8.785004 11.096022 15.161694 8.416756 8.061160 38 H 8.659123 10.790649 15.122274 8.275076 7.946818 39 H 11.159035 13.449580 17.179366 10.864753 10.324921 40 H 9.508892 11.825034 14.938527 9.451143 8.493834 41 H 9.489596 11.637579 14.992983 9.419650 8.482242 42 H 12.242922 14.349521 18.329049 11.912363 11.434125 43 H 10.977198 12.981731 17.209800 10.616676 10.224195 44 H 10.990047 13.099723 17.976339 10.306255 10.580933 45 H 5.716763 7.989453 11.644763 5.703417 4.734854 11 12 13 14 15 11 N 0.000000 12 N 2.320931 0.000000 13 C 16.715090 15.074929 0.000000 14 C 18.229203 16.557897 1.533989 0.000000 15 C 15.979370 14.209222 1.532171 2.532944 0.000000 16 C 19.121292 17.562915 2.586701 1.538149 3.926365 17 N 18.691097 16.939554 2.474240 1.469867 2.990094 18 C 14.463102 12.699054 2.595858 3.929002 1.517253 19 O 20.330797 18.759302 3.724943 2.422937 4.945740 20 O 18.522110 17.085635 2.746544 2.434769 4.261215 21 O 13.819595 11.950493 3.736794 4.947717 2.419028 22 O 13.972320 12.357291 2.747707 4.270709 2.403840 23 H 4.797720 4.709042 12.877240 14.410233 12.437277 24 H 4.831906 4.722499 13.103780 14.629696 12.669967 25 H 6.331458 5.268320 10.562037 12.093603 10.017882 26 H 6.344714 5.248589 10.826508 12.343631 10.287421 27 H 4.015214 2.800500 12.998412 14.505138 12.288812 28 H 4.001156 2.800049 12.743093 14.256821 12.021797 29 H 7.305911 6.963739 11.047325 12.561295 10.845225 30 H 8.436047 8.171888 11.185198 12.648799 11.142374 31 H 7.743271 7.203458 11.117911 12.595229 10.890360 32 H 9.726496 8.503595 7.390036 8.917663 7.093649 33 H 1.007502 3.230534 17.055935 18.581072 16.397112 34 H 1.006027 2.540171 17.411355 18.914074 16.615784 35 H 2.526676 1.007555 15.828238 17.293770 14.904668 36 H 3.247900 1.006124 14.143501 15.617006 13.250585 37 H 16.491434 14.935442 1.093880 2.160313 2.170821 38 H 16.473195 14.883585 1.096641 2.161879 2.170235 39 H 18.529638 16.816254 2.159247 1.099328 2.721319 40 H 16.291932 14.488328 2.179124 2.801241 1.098418 41 H 16.368179 14.526179 2.171054 2.740030 1.095471 42 H 19.700225 17.937278 3.353289 2.039229 3.901483 43 H 18.578523 16.872303 2.716838 2.048093 3.394100 44 H 19.274826 17.897951 3.723161 3.257939 5.234387 45 H 12.997476 11.381969 3.721688 5.239663 3.219656 16 17 18 19 20 16 C 0.000000 17 N 2.474390 0.000000 18 C 5.176296 4.381981 0.000000 19 O 1.213384 2.920811 6.285329 0.000000 20 O 1.353722 3.516276 5.213313 2.251197 0.000000 21 O 6.285724 5.249593 1.211075 7.350378 6.400826 22 O 5.213489 4.898519 1.356728 6.403947 4.904682 23 H 15.083328 15.041000 10.971525 16.293046 14.312538 24 H 15.318908 15.119188 11.203445 16.519253 14.570424 25 H 12.875848 12.675144 8.530667 14.088768 12.214786 26 H 13.146077 12.754494 8.807081 14.344976 12.515835 27 H 15.413445 14.874313 10.777628 16.613293 14.857680 28 H 15.152445 14.768974 10.509456 16.361509 14.578210 29 H 13.070086 13.256633 9.471543 14.263120 12.189611 30 H 13.056063 13.192903 9.855191 14.208217 12.135386 31 H 13.167618 12.997161 9.535229 14.330908 12.379395 32 H 9.590773 9.514594 5.710214 10.796928 8.883365 33 H 19.408808 19.080028 14.884355 20.620989 18.748474 34 H 19.852340 19.343551 15.100714 21.058209 19.295402 35 H 18.341015 17.647571 13.404270 19.530413 17.905915 36 H 16.648241 15.976806 11.743674 17.839570 16.204571 37 H 2.754967 3.411973 2.876761 3.936803 2.520997 38 H 2.884441 2.720443 2.835237 4.015764 2.784449 39 H 2.105771 2.067445 4.177674 2.710736 3.086374 40 H 4.191943 3.396021 2.104842 5.109699 4.650278 41 H 4.230454 2.613592 2.117324 5.109090 4.779255 42 H 2.602981 1.019357 5.344568 2.596348 3.845367 43 H 2.694795 1.020839 4.590000 3.166003 3.497626 44 H 1.880594 4.218015 6.186189 2.281488 0.979511 45 H 6.185656 5.816108 1.868801 7.379134 5.825273 21 22 23 24 25 21 O 0.000000 22 O 2.247656 0.000000 23 H 10.630393 10.188361 0.000000 24 H 10.868625 10.407767 1.754593 0.000000 25 H 8.136154 7.835493 2.514831 3.074736 0.000000 26 H 8.418349 8.105865 3.081030 2.545217 1.751751 27 H 10.191493 10.257527 3.056218 2.500851 3.116349 28 H 9.910391 10.008143 2.501052 3.062134 2.541814 29 H 9.382359 8.481121 2.544367 3.036901 2.530722 30 H 9.909154 8.758839 4.195092 3.621601 4.168066 31 H 9.434124 8.581037 4.045561 3.013887 3.658055 32 H 5.684029 4.740701 5.587132 5.745205 3.457905 33 H 14.306140 14.313298 4.673317 4.699448 6.540142 34 H 14.401545 14.675229 5.768684 5.774814 7.162094 35 H 12.601033 13.132432 5.681409 5.699524 6.225577 36 H 10.976435 11.437252 4.554954 4.561599 4.636462 37 H 4.025155 2.730361 12.515762 12.861027 10.270719 38 H 4.003275 2.630231 12.568151 12.673396 10.296680 39 H 5.061053 4.722491 14.796734 15.114350 12.454973 40 H 2.678354 3.124793 12.840922 13.192094 10.415350 41 H 2.711180 3.116003 12.989559 13.108439 10.537195 42 H 6.175803 5.888187 16.047770 16.135558 13.684064 43 H 5.508461 4.904768 14.874390 14.853558 12.551312 44 H 7.376340 5.823743 14.975514 15.237140 12.950367 45 H 2.257735 0.977527 9.264467 9.483910 6.884593 26 27 28 29 30 26 H 0.000000 27 H 2.541008 0.000000 28 H 3.065980 1.769150 0.000000 29 H 3.060732 4.703671 4.388601 0.000000 30 H 3.636163 5.563776 5.945729 2.359846 0.000000 31 H 2.506683 4.453638 5.202047 2.924831 1.631790 32 H 3.707187 6.093217 5.920553 3.827435 4.311673 33 H 6.554591 4.422282 4.421280 7.160924 8.218249 34 H 7.150339 4.716003 4.735114 8.272876 9.391928 35 H 6.208858 3.754458 3.747801 7.963757 9.170271 36 H 4.603550 2.316797 2.319691 6.580622 7.793838 37 H 10.681067 12.875234 12.502761 10.628985 10.891404 38 H 10.417200 12.674151 12.543079 10.653024 10.579245 39 H 12.817521 14.892133 14.542007 13.036254 13.295828 40 H 10.825212 12.720633 12.328318 11.344416 11.831136 41 H 10.662913 12.612855 12.463281 11.464034 11.641701 42 H 13.773764 15.889301 15.774171 14.247548 14.173631 43 H 12.515729 14.699041 14.695135 13.023394 12.785091 44 H 13.254739 15.632959 15.351604 12.781643 12.664079 45 H 7.162389 9.286741 9.035893 7.643938 8.006720 31 32 33 34 35 31 H 0.000000 32 H 4.137173 0.000000 33 H 7.671458 9.912602 0.000000 34 H 8.631651 10.545825 1.737391 0.000000 35 H 8.175443 9.421635 3.528661 2.330657 0.000000 36 H 6.748634 7.728731 4.084658 3.544270 1.721626 37 H 10.958512 7.119867 16.795192 17.214624 15.710505 38 H 10.510017 6.999409 16.781866 17.192231 15.666408 39 H 13.235724 9.413011 18.911337 19.189595 17.520455 40 H 11.594745 7.671461 16.737336 16.902260 15.148630 41 H 11.270201 7.655583 16.820258 16.972719 15.192183 42 H 13.998280 10.519555 20.093054 20.348065 18.636650 43 H 12.590550 9.308881 18.938954 19.250243 17.604899 44 H 12.995082 9.604927 19.467778 20.068138 18.734714 45 H 7.761019 3.876250 13.345259 13.698325 12.161856 36 37 38 39 40 36 H 0.000000 37 H 14.030677 0.000000 38 H 13.961480 1.747637 0.000000 39 H 15.871127 2.535547 3.064352 0.000000 40 H 13.530476 2.524407 3.084981 2.535781 0.000000 41 H 13.549216 3.077482 2.557034 2.987919 1.741647 42 H 16.971611 4.174521 3.651109 2.340910 4.135570 43 H 15.918355 3.676333 2.536129 2.923202 4.043373 44 H 17.032213 3.461080 3.707494 3.825942 5.588132 45 H 10.464568 3.657635 3.565859 5.655394 3.843051 41 42 43 44 45 41 H 0.000000 42 H 3.513231 0.000000 43 H 2.982957 1.629471 0.000000 44 H 5.722477 4.371588 4.145207 0.000000 45 H 3.842597 6.814927 5.797160 6.721942 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.028110 0.826345 -0.126604 2 6 0 4.509584 0.753694 0.064910 3 6 0 6.707258 -0.541529 -0.013235 4 6 0 3.824982 2.122589 -0.023844 5 7 0 8.136460 -0.408855 -0.226998 6 6 0 2.287793 2.076566 -0.068845 7 7 0 4.276201 3.016003 1.053907 8 6 0 8.865518 -1.467587 -0.171275 9 8 0 1.592294 3.070449 -0.109513 10 8 0 1.755381 0.832478 -0.016942 11 7 0 10.223630 -1.362323 -0.397696 12 7 0 8.432416 -2.755599 0.089189 13 6 0 -6.465020 -0.460021 -0.134884 14 6 0 -7.987897 -0.631216 -0.066621 15 6 0 -5.744733 -1.806003 -0.004241 16 6 0 -8.792681 0.638603 -0.391865 17 7 0 -8.395407 -1.185276 1.232403 18 6 0 -4.228001 -1.768908 0.010165 19 8 0 -10.003432 0.687684 -0.328820 20 8 0 -8.038699 1.711113 -0.729201 21 8 0 -3.518071 -2.747620 0.079624 22 8 0 -3.718818 -0.513384 -0.061260 23 1 0 6.261073 1.245739 -1.114820 24 1 0 6.468849 1.507929 0.607586 25 1 0 4.068068 0.090744 -0.689272 26 1 0 4.270962 0.298801 1.038205 27 1 0 6.475211 -0.964218 0.985348 28 1 0 6.240107 -1.228197 -0.748127 29 1 0 4.115708 2.605691 -0.967347 30 1 0 3.775139 3.900463 0.975961 31 1 0 4.012037 2.617155 1.955623 32 1 0 0.786055 0.963032 -0.037646 33 1 0 10.585651 -0.435864 -0.557929 34 1 0 10.865576 -2.128451 -0.283488 35 1 0 9.057644 -3.545397 0.110989 36 1 0 7.455452 -2.931568 0.253087 37 1 0 -6.195153 0.027016 -1.076447 38 1 0 -6.139064 0.222319 0.659337 39 1 0 -8.301075 -1.362587 -0.825263 40 1 0 -6.024336 -2.479120 -0.825981 41 1 0 -6.064166 -2.321487 0.908061 42 1 0 -9.408629 -1.296888 1.236015 43 1 0 -8.183890 -0.510327 1.968486 44 1 0 -8.664740 2.445341 -0.897791 45 1 0 -2.748287 -0.628731 -0.043294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4951411 0.0357685 0.0336889 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1565.4377211100 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.12644874 A.U. after 11 cycles Convg = 0.8032D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002444084 RMS 0.000473303 Step number 6 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.01D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00231 0.00234 Eigenvalues --- 0.00285 0.00286 0.00740 0.00742 0.00975 Eigenvalues --- 0.01355 0.01410 0.01449 0.01808 0.02001 Eigenvalues --- 0.02398 0.02421 0.02806 0.03204 0.03234 Eigenvalues --- 0.03236 0.03256 0.03303 0.03347 0.03395 Eigenvalues --- 0.03505 0.03799 0.03902 0.03954 0.03964 Eigenvalues --- 0.03968 0.04060 0.04536 0.04543 0.04698 Eigenvalues --- 0.04719 0.04735 0.04835 0.05027 0.05093 Eigenvalues --- 0.05230 0.05424 0.06054 0.07098 0.07125 Eigenvalues --- 0.08105 0.08315 0.08387 0.10377 0.11338 Eigenvalues --- 0.12042 0.12201 0.12256 0.13363 0.13818 Eigenvalues --- 0.13979 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16037 0.16613 0.18295 0.18306 0.19047 Eigenvalues --- 0.19220 0.19260 0.21812 0.21879 0.21906 Eigenvalues --- 0.21943 0.22018 0.24560 0.24810 0.24992 Eigenvalues --- 0.24999 0.25000 0.25012 0.25033 0.25806 Eigenvalues --- 0.27091 0.27263 0.27427 0.27476 0.27713 Eigenvalues --- 0.27974 0.34233 0.34255 0.34288 0.34298 Eigenvalues --- 0.34329 0.34370 0.34387 0.34391 0.34401 Eigenvalues --- 0.34411 0.34418 0.34446 0.35383 0.35668 Eigenvalues --- 0.37135 0.37545 0.38020 0.43973 0.43979 Eigenvalues --- 0.44000 0.44020 0.46803 0.49533 0.60794 Eigenvalues --- 0.61048 0.61182 0.61258 0.63414 0.71638 Eigenvalues --- 0.72993 0.74523 0.76896 0.80225 0.91605 Eigenvalues --- 0.91899 0.93827 0.94242 1.008001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 DIIS coeff's: 0.92749 0.00256 0.12896 -0.17743 0.15652 DIIS coeff's: -0.03809 Cosine: 0.915 > 0.500 Length: 0.921 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04521532 RMS(Int)= 0.00054609 Iteration 2 RMS(Cart)= 0.00103813 RMS(Int)= 0.00009251 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00009251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89559 0.00008 -0.00014 0.00102 0.00088 2.89647 R2 2.89392 0.00021 0.00051 -0.00041 0.00010 2.89402 R3 2.07589 -0.00008 -0.00003 -0.00016 -0.00019 2.07570 R4 2.06823 0.00003 0.00011 -0.00011 0.00001 2.06824 R5 2.89716 -0.00011 -0.00041 0.00102 0.00060 2.89777 R6 2.07288 -0.00008 -0.00005 -0.00027 -0.00032 2.07256 R7 2.07970 -0.00007 -0.00002 -0.00011 -0.00013 2.07957 R8 2.74233 -0.00146 -0.00046 -0.00099 -0.00145 2.74087 R9 2.09554 -0.00030 0.00006 -0.00121 -0.00115 2.09439 R10 2.09564 -0.00028 0.00016 -0.00162 -0.00146 2.09418 R11 2.90741 -0.00086 -0.00025 -0.00043 -0.00067 2.90674 R12 2.77946 -0.00094 -0.00026 -0.00254 -0.00279 2.77667 R13 2.07707 0.00001 0.00020 -0.00032 -0.00011 2.07696 R14 2.43147 -0.00222 0.00078 -0.00406 -0.00328 2.42820 R15 2.29365 0.00031 0.00053 -0.00012 0.00041 2.29406 R16 2.55911 0.00136 0.00040 0.00648 0.00688 2.56598 R17 1.92660 -0.00005 0.00007 -0.00035 -0.00028 1.92632 R18 1.92896 -0.00012 0.00005 -0.00043 -0.00038 1.92858 R19 2.60948 -0.00114 0.00149 -0.00176 -0.00027 2.60920 R20 2.61465 -0.00166 0.00147 -0.00335 -0.00188 2.61278 R21 1.84871 -0.00142 0.00126 -0.00114 0.00012 1.84884 R22 8.94758 0.00013 -0.00539 0.07909 0.07369 9.02127 R23 1.90390 -0.00097 0.00111 -0.00240 -0.00129 1.90262 R24 1.90112 -0.00085 0.00098 -0.00194 -0.00096 1.90016 R25 1.90400 -0.00099 0.00100 -0.00214 -0.00115 1.90285 R26 1.90130 -0.00084 0.00115 -0.00237 -0.00122 1.90008 R27 2.89882 -0.00016 -0.00040 0.00080 0.00040 2.89922 R28 2.89538 -0.00017 -0.00055 0.00094 0.00039 2.89577 R29 2.06713 -0.00011 -0.00006 -0.00018 -0.00024 2.06690 R30 2.07235 -0.00003 -0.00002 -0.00007 -0.00008 2.07227 R31 2.90668 -0.00077 -0.00021 -0.00001 -0.00021 2.90647 R32 2.77765 -0.00061 -0.00021 -0.00257 -0.00278 2.77487 R33 2.07743 -0.00001 0.00025 -0.00034 -0.00008 2.07734 R34 2.86719 -0.00130 0.00017 -0.00362 -0.00346 2.86374 R35 2.07571 -0.00017 0.00007 -0.00060 -0.00053 2.07518 R36 2.07014 0.00010 0.00008 0.00024 0.00032 2.07046 R37 2.29296 -0.00098 0.00049 -0.00136 -0.00087 2.29209 R38 2.55816 -0.00075 0.00060 0.00335 0.00395 2.56211 R39 1.92631 -0.00001 0.00006 -0.00028 -0.00022 1.92609 R40 1.92911 -0.00011 0.00007 -0.00045 -0.00038 1.92873 R41 2.28860 0.00017 0.00041 -0.00001 0.00041 2.28900 R42 2.56384 0.00162 0.00027 0.00727 0.00754 2.57139 R43 1.85101 -0.00244 0.00155 -0.00351 -0.00195 1.84905 R44 8.95863 0.00019 -0.00543 0.08001 0.07458 9.03321 R45 1.84726 -0.00144 0.00126 -0.00102 0.00024 1.84750 A1 1.96915 -0.00011 0.00016 -0.00106 -0.00090 1.96825 A2 1.91846 -0.00003 -0.00008 -0.00059 -0.00068 1.91779 A3 1.92279 0.00005 -0.00050 0.00061 0.00012 1.92291 A4 1.88974 0.00008 -0.00004 0.00085 0.00082 1.89055 A5 1.90499 -0.00001 0.00026 -0.00079 -0.00051 1.90448 A6 1.85491 0.00003 0.00017 0.00112 0.00130 1.85621 A7 1.97465 0.00003 0.00013 0.00013 0.00025 1.97490 A8 1.91943 0.00002 -0.00030 0.00108 0.00079 1.92023 A9 1.92305 -0.00004 -0.00026 -0.00092 -0.00117 1.92187 A10 1.89663 -0.00001 0.00040 -0.00024 0.00014 1.89677 A11 1.90016 -0.00007 -0.00027 -0.00099 -0.00127 1.89889 A12 1.84520 0.00007 0.00033 0.00099 0.00134 1.84654 A13 1.92218 0.00009 0.00120 -0.00331 -0.00213 1.92006 A14 1.89055 0.00020 0.00054 0.00126 0.00179 1.89235 A15 1.89358 0.00019 0.00077 0.00111 0.00188 1.89545 A16 1.95367 -0.00021 -0.00166 0.00044 -0.00121 1.95246 A17 1.95397 -0.00022 -0.00126 -0.00037 -0.00161 1.95236 A18 1.84687 -0.00004 0.00042 0.00114 0.00161 1.84848 A19 2.00550 -0.00009 0.00029 -0.00212 -0.00181 2.00369 A20 1.94223 -0.00007 -0.00083 0.00048 -0.00033 1.94190 A21 1.90078 -0.00006 -0.00042 -0.00046 -0.00087 1.89992 A22 1.92422 0.00011 -0.00048 0.00159 0.00113 1.92536 A23 1.82587 0.00015 0.00181 -0.00043 0.00137 1.82724 A24 1.85550 -0.00002 -0.00035 0.00108 0.00075 1.85625 A25 2.06739 -0.00172 -0.00118 -0.00076 -0.00195 2.06544 A26 2.15197 0.00004 -0.00069 0.00032 -0.00035 2.15161 A27 2.00332 0.00025 0.00048 0.00157 0.00206 2.00538 A28 2.12735 -0.00027 0.00029 -0.00166 -0.00136 2.12599 A29 1.89670 -0.00007 -0.00001 -0.00056 -0.00057 1.89612 A30 1.90769 -0.00026 -0.00078 -0.00034 -0.00111 1.90658 A31 1.85389 0.00010 0.00045 -0.00057 -0.00011 1.85377 A32 2.07997 0.00026 -0.00053 0.00168 0.00116 2.08113 A33 2.21027 -0.00133 -0.00156 -0.00256 -0.00411 2.20616 A34 1.99291 0.00107 0.00208 0.00084 0.00293 1.99584 A35 1.84018 0.00037 0.00131 -0.00189 -0.00058 1.83960 A36 2.28796 0.00039 0.00090 -0.00015 0.00075 2.28871 A37 0.44784 0.00002 -0.00042 0.00177 0.00136 0.44920 A38 2.03709 0.00010 0.00098 -0.00337 -0.00317 2.03392 A39 2.15426 -0.00036 -0.00040 -0.00438 -0.00555 2.14870 A40 2.08180 0.00000 -0.00012 -0.00276 -0.00368 2.07812 A41 2.14069 0.00006 -0.00032 -0.00031 -0.00067 2.14002 A42 2.09143 -0.00020 0.00032 -0.00070 -0.00042 2.09101 A43 2.05097 0.00013 0.00001 0.00079 0.00076 2.05173 A44 1.94429 -0.00009 -0.00036 0.00176 0.00138 1.94566 A45 1.91019 0.00008 0.00052 -0.00006 0.00043 1.91061 A46 1.90952 0.00003 0.00004 -0.00173 -0.00170 1.90783 A47 1.92682 0.00004 -0.00022 0.00112 0.00090 1.92771 A48 1.92316 -0.00012 -0.00041 -0.00219 -0.00259 1.92057 A49 1.84733 0.00007 0.00049 0.00104 0.00156 1.84890 A50 2.00191 0.00022 0.00025 0.00006 0.00033 2.00224 A51 1.93545 -0.00042 -0.00092 -0.00043 -0.00133 1.93413 A52 1.90324 0.00002 -0.00025 -0.00112 -0.00137 1.90187 A53 1.93158 0.00026 -0.00068 0.00253 0.00189 1.93346 A54 1.82787 -0.00012 0.00194 -0.00153 0.00041 1.82828 A55 1.85472 0.00003 -0.00032 0.00038 0.00008 1.85480 A56 2.03675 -0.00013 0.00048 -0.00311 -0.00263 2.03413 A57 1.93358 -0.00006 -0.00068 0.00098 0.00029 1.93388 A58 1.92549 -0.00002 -0.00062 0.00023 -0.00039 1.92510 A59 1.85100 0.00012 0.00044 0.00089 0.00135 1.85235 A60 1.87035 0.00001 0.00010 -0.00069 -0.00055 1.86979 A61 1.83427 0.00011 0.00022 0.00223 0.00249 1.83676 A62 2.14657 0.00006 -0.00045 -0.00018 -0.00053 2.14604 A63 1.99911 -0.00001 0.00148 -0.00345 -0.00188 1.99723 A64 2.13727 -0.00005 -0.00116 0.00371 0.00265 2.13992 A65 1.89650 0.00001 -0.00001 -0.00011 -0.00011 1.89639 A66 1.90771 -0.00012 -0.00067 0.00012 -0.00055 1.90716 A67 1.85021 0.00004 0.00050 -0.00064 -0.00015 1.85006 A68 2.17339 0.00003 -0.00085 0.00088 0.00003 2.17342 A69 1.97937 0.00026 0.00085 0.00051 0.00137 1.98073 A70 2.13042 -0.00029 -0.00000 -0.00140 -0.00140 2.12903 A71 1.85541 -0.00082 0.00140 -0.00065 0.00075 1.85616 A72 2.27126 0.00033 0.00081 -0.00062 0.00018 2.27144 A73 1.83636 0.00041 0.00119 -0.00160 -0.00041 1.83595 A74 0.43517 -0.00008 -0.00038 0.00093 0.00055 0.43572 A75 2.69076 -0.00004 0.00042 -0.00192 -0.00150 2.68926 A76 2.70941 0.00010 0.00038 -0.00078 -0.00041 2.70900 D1 3.12478 -0.00006 -0.00146 -0.00147 -0.00293 3.12184 D2 -1.03405 -0.00004 -0.00111 -0.00091 -0.00200 -1.03606 D3 0.99322 0.00004 -0.00097 0.00039 -0.00060 0.99262 D4 -1.04735 -0.00005 -0.00145 -0.00153 -0.00298 -1.05033 D5 1.07700 -0.00003 -0.00110 -0.00096 -0.00205 1.07496 D6 3.10428 0.00004 -0.00097 0.00033 -0.00064 3.10363 D7 0.99102 -0.00001 -0.00158 -0.00016 -0.00173 0.98929 D8 3.11538 0.00001 -0.00123 0.00041 -0.00080 3.11457 D9 -1.14054 0.00009 -0.00110 0.00171 0.00060 -1.13993 D10 3.12400 -0.00003 0.00127 -0.00380 -0.00253 3.12148 D11 -1.01732 -0.00010 0.00032 -0.00452 -0.00419 -1.02151 D12 0.97980 0.00006 0.00156 -0.00195 -0.00040 0.97940 D13 0.99666 0.00002 0.00130 -0.00295 -0.00165 0.99501 D14 3.13853 -0.00005 0.00034 -0.00367 -0.00332 3.13521 D15 -1.14754 0.00011 0.00158 -0.00110 0.00047 -1.14707 D16 -1.01546 -0.00004 0.00095 -0.00431 -0.00336 -1.01882 D17 1.12640 -0.00011 -0.00001 -0.00503 -0.00503 1.12137 D18 3.12352 0.00005 0.00123 -0.00247 -0.00123 3.12228 D19 2.97458 0.00009 0.00851 0.00136 0.00988 2.98446 D20 -1.10627 0.00011 0.00745 0.00222 0.00967 -1.09660 D21 0.93356 0.00001 0.00634 0.00354 0.00987 0.94343 D22 0.83747 0.00006 0.00852 0.00007 0.00860 0.84607 D23 3.03981 0.00007 0.00746 0.00092 0.00839 3.04819 D24 -1.20354 -0.00003 0.00635 0.00224 0.00858 -1.19496 D25 -1.16430 0.00002 0.00807 -0.00045 0.00762 -1.15668 D26 1.03803 0.00003 0.00700 0.00040 0.00741 1.04544 D27 3.07787 -0.00007 0.00589 0.00172 0.00760 3.08547 D28 -3.13775 0.00002 -0.00011 0.00061 0.00049 -3.13726 D29 1.04112 -0.00016 -0.00049 0.00099 0.00047 1.04159 D30 -1.02940 0.00018 0.00082 -0.00052 0.00033 -1.02906 D31 3.11219 -0.00014 0.00546 -0.03513 -0.02966 3.08253 D32 0.00548 -0.00059 -0.00072 -0.04286 -0.04359 -0.03810 D33 0.90061 -0.00007 0.00672 -0.03544 -0.02871 0.87190 D34 -2.20610 -0.00051 0.00054 -0.04316 -0.04264 -2.24874 D35 -1.08780 -0.00017 0.00636 -0.03718 -0.03081 -1.11861 D36 2.08868 -0.00061 0.00018 -0.04490 -0.04474 2.04394 D37 -3.10907 0.00003 -0.00172 0.00305 0.00134 -3.10773 D38 -1.09293 -0.00004 -0.00160 0.00189 0.00029 -1.09264 D39 -0.86260 -0.00007 -0.00229 0.00187 -0.00042 -0.86302 D40 1.15355 -0.00013 -0.00217 0.00071 -0.00147 1.15207 D41 1.10685 0.00014 -0.00057 0.00269 0.00211 1.10896 D42 3.12300 0.00008 -0.00045 0.00152 0.00106 3.12406 D43 3.12017 -0.00007 0.00186 -0.00493 -0.00304 3.11713 D44 -0.01163 -0.00009 -0.00028 -0.00024 -0.00056 -0.01219 D45 3.12419 0.00022 0.00341 0.00225 0.00564 3.12983 D46 3.13247 0.00024 0.00318 0.00445 0.00761 3.14009 D47 0.01694 -0.00023 -0.00271 -0.00540 -0.00809 0.00885 D48 0.02522 -0.00020 -0.00294 -0.00319 -0.00611 0.01911 D49 0.04659 0.00077 -0.00380 0.03901 0.03515 0.08173 D50 3.03494 -0.00113 0.00054 -0.04085 -0.04021 2.99473 D51 -3.10362 0.00078 -0.00185 0.03486 0.03292 -3.07071 D52 -0.11527 -0.00112 0.00250 -0.04499 -0.04244 -0.15771 D53 3.13249 -0.00042 0.00285 -0.02437 -0.02151 3.11098 D54 0.00633 0.00001 0.00185 -0.00658 -0.00473 0.00160 D55 0.00027 -0.00044 0.00076 -0.01988 -0.01913 -0.01886 D56 -3.12589 -0.00001 -0.00024 -0.00210 -0.00235 -3.12823 D57 3.12826 -0.00004 0.00037 -0.00357 -0.00320 3.12506 D58 0.00109 -0.00000 -0.00003 0.00021 0.00018 0.00127 D59 -0.02392 -0.00004 0.00066 -0.00598 -0.00532 -0.02923 D60 -0.00548 0.00001 0.00016 -0.00114 -0.00098 -0.00646 D61 -2.99467 -0.00010 -0.00870 -0.02414 -0.03285 -3.02752 D62 1.08481 -0.00029 -0.00728 -0.02728 -0.03457 1.05024 D63 -0.95164 -0.00010 -0.00626 -0.02682 -0.03307 -0.98471 D64 -0.85895 -0.00006 -0.00889 -0.02160 -0.03050 -0.88944 D65 -3.06265 -0.00024 -0.00748 -0.02474 -0.03222 -3.09487 D66 1.18409 -0.00006 -0.00645 -0.02428 -0.03072 1.15336 D67 1.15786 0.00009 -0.00797 -0.02136 -0.02934 1.12852 D68 -1.04584 -0.00010 -0.00656 -0.02450 -0.03106 -1.07690 D69 -3.08229 0.00009 -0.00553 -0.02404 -0.02956 -3.11186 D70 -3.09237 0.00010 -0.00025 0.00727 0.00703 -3.08534 D71 1.07083 0.00009 -0.00067 0.00761 0.00695 1.07778 D72 -0.95294 0.00000 -0.00019 0.00416 0.00397 -0.94897 D73 1.06470 0.00004 -0.00044 0.00538 0.00493 1.06962 D74 -1.05528 0.00003 -0.00086 0.00572 0.00484 -1.05044 D75 -3.07906 -0.00007 -0.00039 0.00227 0.00186 -3.07720 D76 -0.96962 -0.00000 -0.00074 0.00476 0.00403 -0.96559 D77 -3.08960 -0.00001 -0.00117 0.00510 0.00395 -3.08565 D78 1.16981 -0.00010 -0.00069 0.00165 0.00097 1.17078 D79 -3.08653 0.00040 -0.01127 0.04174 0.03047 -3.05606 D80 0.03232 0.00057 0.00527 0.04592 0.05118 0.08350 D81 -0.88082 0.00023 -0.01282 0.04335 0.03053 -0.85029 D82 2.23802 0.00040 0.00371 0.04753 0.05124 2.28926 D83 1.11107 0.00033 -0.01243 0.04413 0.03171 1.14278 D84 -2.05327 0.00050 0.00411 0.04831 0.05241 -2.00086 D85 -3.12788 0.00009 0.00106 -0.00260 -0.00155 -3.12943 D86 1.14363 0.00011 0.00084 -0.00185 -0.00102 1.14261 D87 0.91309 -0.00008 0.00189 -0.00433 -0.00244 0.91065 D88 -1.09859 -0.00007 0.00167 -0.00358 -0.00191 -1.10049 D89 -1.06180 -0.00009 0.00008 -0.00395 -0.00387 -1.06566 D90 -3.07347 -0.00007 -0.00014 -0.00320 -0.00333 -3.07681 D91 -3.11392 0.00009 -0.00053 0.00989 0.00936 -3.10456 D92 0.02928 0.00009 -0.00082 0.01059 0.00977 0.03905 D93 -0.95107 0.00002 -0.00076 0.00976 0.00902 -0.94205 D94 2.19213 0.00002 -0.00105 0.01046 0.00943 2.20156 D95 1.00144 0.00020 -0.00015 0.01238 0.01221 1.01365 D96 -2.13854 0.00020 -0.00044 0.01308 0.01262 -2.12593 D97 -3.12886 -0.00014 -0.00805 -0.00445 -0.01252 -3.14139 D98 -0.00988 0.00003 0.00839 -0.00035 0.00806 -0.00183 D99 3.12379 -0.00002 0.00017 -0.00048 -0.00031 3.12348 D100 3.14136 -0.00003 0.00031 -0.00187 -0.00156 3.13981 D101 -0.01624 -0.00002 -0.00011 0.00019 0.00009 -0.01615 D102 0.00134 -0.00003 0.00003 -0.00119 -0.00116 0.00018 D103 0.03483 -0.00002 0.00050 -0.00435 -0.00385 0.03099 D104 -0.00540 0.00001 0.00017 -0.00112 -0.00096 -0.00636 D105 -3.10856 -0.00004 0.00023 -0.00232 -0.00210 -3.11065 D106 0.00116 -0.00000 -0.00003 0.00023 0.00020 0.00136 Item Value Threshold Converged? Maximum Force 0.002444 0.002500 YES RMS Force 0.000473 0.001667 YES Maximum Displacement 0.258095 0.010000 NO RMS Displacement 0.045201 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532744 0.000000 3 C 1.531449 2.551819 0.000000 4 C 2.559106 1.533432 3.925221 0.000000 5 N 2.443202 3.817846 1.450408 5.002306 0.000000 6 C 3.944461 2.587726 5.135900 1.538179 6.354673 7 N 3.036785 2.478824 4.433602 1.469350 5.308700 8 C 3.644707 4.891315 2.350369 6.186664 1.284946 9 O 4.973033 3.727828 6.262291 2.426705 7.412390 10 O 4.274840 2.758268 5.137825 2.443062 6.500858 11 N 4.736718 6.107746 3.628735 7.293482 2.300161 12 N 4.309746 5.253063 2.798862 6.701242 2.381479 13 C 12.597543 11.082357 13.208068 10.651212 14.634810 14 C 14.129441 12.612711 14.730084 12.169893 16.159469 15 C 12.104649 10.611639 12.553387 10.389149 13.987455 16 C 14.858873 13.343744 15.581915 12.743841 16.994196 17 N 14.649970 13.126582 15.180393 12.758034 16.625995 18 C 10.622101 9.138863 11.043040 8.989512 12.477035 19 O 16.063199 14.546309 16.786753 13.934257 18.201141 20 O 14.143468 12.644174 14.968408 11.926735 16.354806 21 O 10.235200 8.801400 10.498957 8.855417 11.924389 22 O 9.878390 8.367096 10.462759 8.033612 11.891121 23 H 1.098415 2.168156 2.146947 2.811154 2.651126 24 H 1.094464 2.168929 2.154330 2.787103 2.672617 25 H 2.168690 1.096752 2.797813 2.152068 4.123632 26 H 2.172670 1.100464 2.781512 2.156378 4.125965 27 H 2.155573 2.770719 1.108302 4.193473 2.128259 28 H 2.157809 2.754432 1.108192 4.195577 2.128101 29 H 2.748409 2.156117 4.190371 1.099080 5.081965 30 H 3.963403 3.355969 5.409302 2.038517 6.241074 31 H 3.397426 2.698359 4.585747 2.046651 5.548585 32 H 5.245633 3.732087 6.108711 3.255722 7.477217 33 H 4.745119 6.219309 3.914631 7.245952 2.469404 34 H 5.663006 6.979839 4.451562 8.221586 3.221257 35 H 5.313746 6.246482 3.805425 7.704186 3.281375 36 H 4.024468 4.707559 2.505377 6.215282 2.649928 37 H 12.334119 10.838431 13.006408 10.338093 14.408571 38 H 12.234289 10.705143 12.906456 10.200092 14.336068 39 H 14.560526 13.063872 15.103341 12.687247 16.523613 40 H 12.563575 11.103773 12.950980 10.947523 14.366856 41 H 12.571227 11.079192 12.954634 10.922420 14.398318 42 H 15.665835 14.142282 16.196230 13.761308 17.641600 43 H 14.437436 12.907725 15.016056 12.482258 16.461538 44 H 14.833156 13.346114 15.714633 12.552923 17.085272 45 H 8.936158 7.430348 9.492528 7.168470 10.922438 6 7 8 9 10 6 C 0.000000 7 N 2.468665 0.000000 8 C 7.468023 6.521982 0.000000 9 O 1.213964 2.915016 8.570320 0.000000 10 O 1.357861 3.522644 7.468841 2.248392 0.000000 11 N 8.652109 7.518120 1.380731 9.707019 8.750718 12 N 7.806921 7.162638 1.382621 8.976130 7.568470 13 C 9.154886 11.408614 15.392960 8.838431 8.359742 14 C 10.666672 12.897696 16.903803 10.310198 9.889404 15 C 8.966003 11.235048 14.645855 8.853495 7.991158 16 C 11.212152 13.400515 17.814021 10.702543 10.587831 17 N 11.281199 13.409029 17.323570 10.978727 10.453020 18 C 7.611011 9.880275 13.130496 7.612850 6.566075 19 O 12.400590 14.563633 19.017764 11.866643 11.790378 20 O 10.389645 12.550923 17.240632 9.781651 9.890804 21 O 7.591665 9.812088 12.482545 7.784707 6.413573 22 O 6.583286 8.868900 12.651626 6.447462 5.676264 23 H 4.195847 3.424946 3.873126 5.124105 4.650339 24 H 4.271301 2.691307 3.895610 5.165968 4.808569 25 H 2.739721 3.410556 5.067621 3.923572 2.510449 26 H 2.877829 2.718486 5.064306 4.008467 2.791580 27 H 5.279840 4.544978 2.697988 6.422442 5.156547 28 H 5.198858 5.008260 2.693194 6.369798 4.984059 29 H 2.105131 2.067965 6.307727 2.717165 3.089699 30 H 2.574325 1.019365 7.477557 2.563623 3.822922 31 H 2.711638 1.020559 6.676199 3.193825 3.519874 32 H 1.872596 4.209725 8.433294 2.259336 0.978362 33 H 8.681675 7.356579 2.040144 9.664412 8.932979 34 H 9.548063 8.448356 2.105784 10.627329 9.574141 35 H 8.787571 8.160415 2.103890 9.964241 8.498840 36 H 7.187755 6.772410 2.074769 8.382368 6.821336 37 H 8.833550 11.153514 15.205135 8.464991 8.104959 38 H 8.691946 10.841042 15.135727 8.308902 7.975017 39 H 11.203559 13.507049 17.226926 10.905307 10.368587 40 H 9.555890 11.889451 14.980181 9.496326 8.537298 41 H 9.528758 11.701965 15.012048 9.458058 8.518079 42 H 12.277889 14.405043 18.334485 11.950476 11.462853 43 H 11.005077 13.032877 17.192044 10.652106 10.242165 44 H 11.019149 13.127955 18.004519 10.334671 10.606746 45 H 5.758616 8.049775 11.675098 5.742379 4.773852 11 12 13 14 15 11 N 0.000000 12 N 2.322170 0.000000 13 C 16.743368 15.096425 0.000000 14 C 18.257618 16.579532 1.534202 0.000000 15 C 16.007877 14.233180 1.532375 2.534476 0.000000 16 C 19.150912 17.584408 2.587062 1.538036 3.929751 17 N 18.694328 16.929293 2.472088 1.468396 2.969807 18 C 14.492897 12.724832 2.592374 3.927012 1.515424 19 O 20.357063 18.776811 3.723823 2.422100 4.948259 20 O 18.553765 17.108911 2.747219 2.434919 4.263099 21 O 13.846354 11.976014 3.734030 4.947451 2.417564 22 O 14.001867 12.380289 2.745830 4.268918 2.406605 23 H 4.793536 4.700277 12.911202 14.444781 12.468864 24 H 4.830657 4.713200 13.146336 14.670575 12.717720 25 H 6.328050 5.259419 10.595003 12.127026 10.050396 26 H 6.341673 5.236977 10.870590 12.385334 10.340261 27 H 4.011462 2.789065 13.040961 14.546149 12.338450 28 H 3.995101 2.788110 12.774211 14.288680 12.051675 29 H 7.307562 6.957099 11.076484 12.590678 10.872426 30 H 8.429025 8.157847 11.241537 12.702390 11.205542 31 H 7.730197 7.184281 11.185457 12.658806 10.969944 32 H 9.721711 8.491839 7.428317 8.954855 7.134925 33 H 1.006821 3.228719 17.087846 18.613041 16.428879 34 H 1.005521 2.539941 17.437232 18.940064 16.642367 35 H 2.528198 1.006947 15.842210 17.307977 14.920429 36 H 3.247974 1.005481 14.164578 15.638276 13.275532 37 H 16.533311 14.973537 1.093754 2.160719 2.171555 38 H 16.487080 14.885853 1.096597 2.160786 2.168501 39 H 18.574717 16.861250 2.158385 1.099284 2.736704 40 H 16.329923 14.526977 2.179303 2.806364 1.098138 41 H 16.385629 14.535888 2.171078 2.739868 1.095642 42 H 19.705439 17.929739 3.351501 2.037771 3.887084 43 H 18.562206 16.836034 2.713342 2.046266 3.362397 44 H 19.304205 17.918339 3.722452 3.257779 5.235693 45 H 13.026458 11.404705 3.719739 5.237952 3.221322 16 17 18 19 20 16 C 0.000000 17 N 2.474712 0.000000 18 C 5.174755 4.361838 0.000000 19 O 1.212923 2.910167 6.282430 0.000000 20 O 1.355812 3.535921 5.210711 2.254289 0.000000 21 O 6.286322 5.228024 1.211289 7.350550 6.398628 22 O 5.209129 4.886233 1.360720 6.396848 4.900611 23 H 15.120768 15.061425 11.002498 16.328511 14.351559 24 H 15.351165 15.151243 11.253715 16.544439 14.604115 25 H 12.910860 12.689055 8.563081 14.121222 12.250967 26 H 13.176069 12.782672 8.864294 14.366665 12.546945 27 H 15.446318 14.893544 10.830936 16.638926 14.892076 28 H 15.188061 14.773262 10.539556 16.394983 14.615674 29 H 13.099909 13.282093 9.497518 14.290365 12.220746 30 H 13.093889 13.256351 9.920122 14.236740 12.173830 31 H 13.209696 13.065368 9.619291 14.360974 12.421934 32 H 9.622202 9.544549 5.752267 10.823449 8.915073 33 H 19.442014 19.088962 14.917112 20.650783 18.783982 34 H 19.879766 19.339491 15.128700 21.082058 19.325234 35 H 18.356064 17.627808 13.421898 19.541755 17.922982 36 H 16.668238 15.964731 11.770608 17.855289 16.225930 37 H 2.768025 3.410909 2.875853 3.952240 2.525415 38 H 2.870008 2.730966 2.827459 3.995131 2.781471 39 H 2.105962 2.066205 4.188306 2.721658 3.067004 40 H 4.208430 3.371085 2.104083 5.131472 4.656166 41 H 4.224307 2.587602 2.115444 5.097724 4.778198 42 H 2.602532 1.019243 5.328631 2.584906 3.861981 43 H 2.695778 1.020638 4.556514 3.148620 3.534020 44 H 1.882167 4.236428 6.182219 2.286396 0.978477 45 H 6.181522 5.802772 1.872060 7.372147 5.821302 21 22 23 24 25 21 O 0.000000 22 O 2.250525 0.000000 23 H 10.654308 10.221669 0.000000 24 H 10.920248 10.452573 1.755369 0.000000 25 H 8.163203 7.868342 2.514455 3.075402 0.000000 26 H 8.481131 8.153970 3.080270 2.544487 1.752451 27 H 10.249287 10.303290 3.056999 2.499725 3.121291 28 H 9.935230 10.039393 2.502738 3.062220 2.544337 29 H 9.401328 8.508766 2.549684 3.043105 2.526865 30 H 9.975769 8.816137 4.190693 3.616372 4.166815 31 H 9.525645 8.652394 4.036159 3.000665 3.657752 32 H 5.722675 4.780167 5.584556 5.749454 3.452954 33 H 14.335309 14.346026 4.674032 4.692924 6.539899 34 H 14.427261 14.702296 5.765577 5.763895 7.158296 35 H 12.617961 13.148134 5.669345 5.692696 6.211910 36 H 11.004714 11.459711 4.543890 4.547396 4.625622 37 H 4.022078 2.735570 12.559596 12.910578 10.316288 38 H 3.997911 2.617798 12.593180 12.705273 10.316285 39 H 5.076014 4.728987 14.837687 15.165169 12.500144 40 H 2.675065 3.131483 12.876175 13.244891 10.455710 41 H 2.713190 3.114124 13.013897 13.151296 10.559619 42 H 6.159103 5.877709 16.069583 16.167153 13.700035 43 H 5.471130 4.881890 14.885237 14.872430 12.550328 44 H 7.373177 5.816686 15.012976 15.263307 12.984248 45 H 2.260084 0.977655 9.296047 9.529819 6.916026 26 27 28 29 30 26 H 0.000000 27 H 2.542531 0.000000 28 H 3.064601 1.769121 0.000000 29 H 3.059898 4.707877 4.392113 0.000000 30 H 3.635868 5.561103 5.943466 2.359433 0.000000 31 H 2.506515 4.446312 5.195511 2.923434 1.631439 32 H 3.713943 6.099132 5.917867 3.818375 4.326654 33 H 6.547523 4.411772 4.420463 7.166462 8.206744 34 H 7.138320 4.700750 4.730435 8.273258 9.376111 35 H 6.197733 3.745678 3.729755 7.954258 9.157841 36 H 4.587297 2.300965 2.307027 6.569802 7.775428 37 H 10.734204 12.930154 12.549607 10.663703 10.946273 38 H 10.445910 12.698945 12.558244 10.677539 10.632466 39 H 12.875042 14.953450 14.590737 13.065423 13.348909 40 H 10.887178 12.782534 12.369180 11.371167 11.892085 41 H 10.708459 12.652157 12.479940 11.488039 11.707299 42 H 13.801728 15.909469 15.781319 14.273175 14.234059 43 H 12.524530 14.694673 14.679701 13.045899 12.846292 44 H 13.276903 15.660292 15.387976 12.809930 12.690890 45 H 7.213131 9.334102 9.065702 7.669648 8.065089 31 32 33 34 35 31 H 0.000000 32 H 4.162747 0.000000 33 H 7.649892 9.909386 0.000000 34 H 8.606140 10.537869 1.734493 0.000000 35 H 8.159655 9.405744 3.528345 2.334039 0.000000 36 H 6.725494 7.714620 4.081064 3.542847 1.720953 37 H 11.026396 7.164704 16.840504 17.256797 15.741420 38 H 10.569006 7.027932 16.799954 17.200648 15.661315 39 H 13.306941 9.456498 18.958135 19.236094 17.559006 40 H 11.676482 7.715812 16.777935 16.941611 15.179143 41 H 11.350448 7.691781 16.841245 16.985564 15.193334 42 H 14.063292 10.549569 20.103698 20.346350 18.619796 43 H 12.647851 9.328896 18.930112 19.222935 17.558274 44 H 13.023199 9.630508 19.500980 20.095814 18.749451 45 H 7.835645 3.915662 13.377286 13.724853 12.177238 36 37 38 39 40 36 H 0.000000 37 H 14.069094 0.000000 38 H 13.961408 1.748532 0.000000 39 H 15.917954 2.522867 3.063298 0.000000 40 H 13.572148 2.523649 3.083585 2.555828 0.000000 41 H 13.559058 3.077890 2.555185 3.010351 1.743217 42 H 16.962519 4.173749 3.657494 2.340959 4.118574 43 H 15.878138 3.682000 2.545397 2.921784 4.011174 44 H 17.050153 3.467476 3.698588 3.809411 5.597123 45 H 10.486878 3.661971 3.554629 5.662697 3.848253 41 42 43 44 45 41 H 0.000000 42 H 3.494271 0.000000 43 H 2.935009 1.629130 0.000000 44 H 5.718574 4.388578 4.179355 0.000000 45 H 3.840405 6.803463 5.772276 6.714853 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.045836 0.822067 -0.134976 2 6 0 4.526940 0.757186 0.060088 3 6 0 6.720636 -0.545366 0.006820 4 6 0 3.845529 2.126258 -0.052760 5 7 0 8.148440 -0.419653 -0.215113 6 6 0 2.308253 2.081551 -0.080679 7 7 0 4.310247 3.041062 0.998982 8 6 0 8.873134 -1.477989 -0.138773 9 8 0 1.613286 3.076565 -0.106668 10 8 0 1.771891 0.834531 -0.048391 11 7 0 10.230219 -1.384650 -0.375478 12 7 0 8.431704 -2.755502 0.152327 13 6 0 -6.486184 -0.460975 -0.153958 14 6 0 -8.009038 -0.626073 -0.067738 15 6 0 -5.768664 -1.810963 -0.049685 16 6 0 -8.810994 0.661506 -0.321830 17 7 0 -8.396170 -1.237311 1.210035 18 6 0 -4.253690 -1.774246 -0.045829 19 8 0 -10.016891 0.721503 -0.206081 20 8 0 -8.057823 1.728889 -0.684673 21 8 0 -3.543259 -2.754527 -0.006336 22 8 0 -3.741638 -0.514292 -0.089134 23 1 0 6.277716 1.219767 -1.132263 24 1 0 6.489476 1.517088 0.584733 25 1 0 4.081844 0.081267 -0.680107 26 1 0 4.289816 0.323010 1.043085 27 1 0 6.493236 -0.945305 1.015121 28 1 0 6.251626 -1.247165 -0.711232 29 1 0 4.128480 2.586057 -1.010100 30 1 0 3.810154 3.924519 0.906698 31 1 0 4.053881 2.662457 1.911383 32 1 0 0.802767 0.968125 -0.060407 33 1 0 10.597558 -0.459795 -0.528430 34 1 0 10.869575 -2.143578 -0.213230 35 1 0 9.048249 -3.551377 0.172268 36 1 0 7.455166 -2.919121 0.327240 37 1 0 -6.226147 0.038587 -1.091571 38 1 0 -6.147942 0.207230 0.647052 39 1 0 -8.338231 -1.320590 -0.853678 40 1 0 -6.055773 -2.470361 -0.879546 41 1 0 -6.081027 -2.338313 0.858479 42 1 0 -9.409869 -1.342029 1.227481 43 1 0 -8.166135 -0.598776 1.972306 44 1 0 -8.679458 2.473304 -0.814418 45 1 0 -2.771103 -0.631713 -0.079941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4928322 0.0356362 0.0335371 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1564.6228961921 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.12690975 A.U. after 12 cycles Convg = 0.4936D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002415352 RMS 0.000404185 Step number 7 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 2.20D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00048 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00277 0.00300 0.00422 0.00741 0.00743 Eigenvalues --- 0.01356 0.01414 0.01450 0.01808 0.01999 Eigenvalues --- 0.02357 0.02402 0.02611 0.03211 0.03233 Eigenvalues --- 0.03245 0.03254 0.03316 0.03357 0.03403 Eigenvalues --- 0.03550 0.03818 0.03942 0.03959 0.03966 Eigenvalues --- 0.03983 0.04098 0.04550 0.04562 0.04702 Eigenvalues --- 0.04723 0.04750 0.04878 0.05042 0.05105 Eigenvalues --- 0.05247 0.05777 0.06386 0.07089 0.07255 Eigenvalues --- 0.08114 0.08312 0.08388 0.10347 0.11417 Eigenvalues --- 0.12053 0.12206 0.12257 0.13334 0.13635 Eigenvalues --- 0.13853 0.15971 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16016 Eigenvalues --- 0.16084 0.16753 0.18278 0.18300 0.19045 Eigenvalues --- 0.19246 0.19346 0.21835 0.21884 0.21936 Eigenvalues --- 0.21966 0.22373 0.24595 0.24975 0.24997 Eigenvalues --- 0.25000 0.25012 0.25033 0.25467 0.26769 Eigenvalues --- 0.27176 0.27266 0.27437 0.27555 0.27956 Eigenvalues --- 0.29161 0.34234 0.34255 0.34288 0.34298 Eigenvalues --- 0.34339 0.34385 0.34389 0.34399 0.34410 Eigenvalues --- 0.34413 0.34442 0.34567 0.35570 0.36608 Eigenvalues --- 0.36983 0.37567 0.38618 0.43975 0.43992 Eigenvalues --- 0.44011 0.44057 0.46733 0.49570 0.61038 Eigenvalues --- 0.61063 0.61216 0.62732 0.67764 0.72207 Eigenvalues --- 0.74146 0.75890 0.77708 0.91376 0.91875 Eigenvalues --- 0.93695 0.94121 0.98830 1.273871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.298 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.75811 -2.75811 Cosine: 0.549 > 0.500 Length: 2.066 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.16527420 RMS(Int)= 0.01104674 Iteration 2 RMS(Cart)= 0.02587713 RMS(Int)= 0.00214087 Iteration 3 RMS(Cart)= 0.00016440 RMS(Int)= 0.00213792 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00213792 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89647 -0.00006 0.00086 0.00229 0.00315 2.89961 R2 2.89402 0.00024 0.00010 0.00033 0.00043 2.89444 R3 2.07570 -0.00007 -0.00018 -0.00055 -0.00074 2.07497 R4 2.06824 -0.00005 0.00001 -0.00019 -0.00018 2.06805 R5 2.89777 -0.00002 0.00059 0.00243 0.00302 2.90078 R6 2.07256 -0.00010 -0.00031 -0.00118 -0.00148 2.07108 R7 2.07957 0.00003 -0.00013 -0.00005 -0.00018 2.07940 R8 2.74087 -0.00058 -0.00142 -0.00197 -0.00338 2.73749 R9 2.09439 0.00002 -0.00112 -0.00275 -0.00387 2.09052 R10 2.09418 0.00015 -0.00143 -0.00348 -0.00491 2.08927 R11 2.90674 -0.00071 -0.00066 -0.00101 -0.00167 2.90507 R12 2.77667 -0.00027 -0.00272 -0.00710 -0.00983 2.76684 R13 2.07696 0.00016 -0.00011 0.00024 0.00013 2.07709 R14 2.42820 0.00047 -0.00320 -0.00619 -0.00939 2.41881 R15 2.29406 -0.00049 0.00040 0.00006 0.00046 2.29452 R16 2.56598 -0.00145 0.00671 0.02055 0.02726 2.59324 R17 1.92632 0.00006 -0.00028 -0.00063 -0.00091 1.92541 R18 1.92858 0.00002 -0.00037 -0.00086 -0.00123 1.92735 R19 2.60920 -0.00050 -0.00026 0.00068 0.00041 2.60962 R20 2.61278 -0.00067 -0.00183 -0.00425 -0.00609 2.60669 R21 1.84884 -0.00156 0.00012 0.00093 0.00106 1.84990 R22 9.02127 0.00013 0.07188 0.20379 0.27565 9.29693 R23 1.90262 -0.00017 -0.00126 -0.00250 -0.00375 1.89886 R24 1.90016 -0.00011 -0.00093 -0.00158 -0.00251 1.89765 R25 1.90285 -0.00039 -0.00112 -0.00249 -0.00361 1.89924 R26 1.90008 -0.00032 -0.00119 -0.00287 -0.00405 1.89603 R27 2.89922 0.00002 0.00039 0.00213 0.00252 2.90174 R28 2.89577 -0.00012 0.00038 0.00147 0.00185 2.89762 R29 2.06690 -0.00009 -0.00023 -0.00068 -0.00091 2.06599 R30 2.07227 0.00003 -0.00008 -0.00013 -0.00021 2.07205 R31 2.90647 -0.00070 -0.00021 0.00059 0.00038 2.90685 R32 2.77487 0.00021 -0.00271 -0.00734 -0.01005 2.76481 R33 2.07734 0.00020 -0.00008 0.00072 0.00064 2.07798 R34 2.86374 -0.00049 -0.00337 -0.00853 -0.01190 2.85184 R35 2.07518 -0.00008 -0.00052 -0.00136 -0.00187 2.07331 R36 2.07046 -0.00009 0.00032 0.00046 0.00078 2.07124 R37 2.29209 -0.00086 -0.00085 -0.00281 -0.00366 2.28844 R38 2.56211 -0.00242 0.00385 0.01243 0.01628 2.57839 R39 1.92609 0.00008 -0.00021 -0.00055 -0.00076 1.92532 R40 1.92873 0.00007 -0.00037 -0.00076 -0.00113 1.92759 R41 2.28900 -0.00053 0.00040 0.00020 0.00059 2.28960 R42 2.57139 -0.00120 0.00736 0.02282 0.03018 2.60156 R43 1.84905 -0.00153 -0.00191 -0.00434 -0.00624 1.84281 R44 9.03321 0.00018 0.07274 0.20703 0.27979 9.31299 R45 1.84750 -0.00166 0.00024 0.00123 0.00146 1.84896 A1 1.96825 -0.00005 -0.00088 -0.00218 -0.00307 1.96518 A2 1.91779 0.00006 -0.00066 -0.00124 -0.00189 1.91589 A3 1.92291 -0.00000 0.00011 0.00016 0.00027 1.92318 A4 1.89055 -0.00004 0.00080 0.00150 0.00229 1.89285 A5 1.90448 0.00004 -0.00050 -0.00090 -0.00140 1.90308 A6 1.85621 -0.00001 0.00126 0.00298 0.00425 1.86046 A7 1.97490 0.00011 0.00024 0.00162 0.00186 1.97676 A8 1.92023 -0.00007 0.00077 0.00113 0.00190 1.92213 A9 1.92187 -0.00001 -0.00115 -0.00258 -0.00372 1.91815 A10 1.89677 -0.00002 0.00013 -0.00006 0.00007 1.89684 A11 1.89889 -0.00006 -0.00124 -0.00303 -0.00428 1.89461 A12 1.84654 0.00003 0.00131 0.00300 0.00431 1.85085 A13 1.92006 0.00066 -0.00207 -0.00369 -0.00576 1.91430 A14 1.89235 -0.00018 0.00175 0.00254 0.00427 1.89661 A15 1.89545 -0.00010 0.00183 0.00424 0.00604 1.90150 A16 1.95246 -0.00022 -0.00118 -0.00302 -0.00419 1.94827 A17 1.95236 -0.00021 -0.00157 -0.00348 -0.00504 1.94732 A18 1.84848 0.00002 0.00157 0.00405 0.00557 1.85405 A19 2.00369 -0.00010 -0.00177 -0.00569 -0.00746 1.99623 A20 1.94190 -0.00001 -0.00032 0.00052 0.00021 1.94210 A21 1.89992 -0.00001 -0.00085 -0.00273 -0.00358 1.89633 A22 1.92536 0.00016 0.00111 0.00484 0.00594 1.93130 A23 1.82724 0.00000 0.00134 0.00115 0.00245 1.82969 A24 1.85625 -0.00004 0.00073 0.00237 0.00309 1.85934 A25 2.06544 -0.00057 -0.00190 -0.00026 -0.00216 2.06329 A26 2.15161 0.00040 -0.00034 0.00048 -0.00017 2.15144 A27 2.00538 -0.00037 0.00201 0.00392 0.00562 2.01100 A28 2.12599 -0.00003 -0.00132 -0.00384 -0.00547 2.12052 A29 1.89612 0.00001 -0.00056 -0.00117 -0.00173 1.89439 A30 1.90658 -0.00007 -0.00108 -0.00224 -0.00333 1.90325 A31 1.85377 -0.00004 -0.00011 -0.00139 -0.00151 1.85226 A32 2.08113 0.00001 0.00113 0.00240 0.00351 2.08464 A33 2.20616 0.00000 -0.00401 -0.00693 -0.01095 2.19521 A34 1.99584 -0.00002 0.00285 0.00443 0.00726 2.00310 A35 1.83960 0.00031 -0.00056 -0.00427 -0.00480 1.83481 A36 2.28871 0.00040 0.00073 0.00116 0.00186 2.29057 A37 0.44920 0.00010 0.00132 0.00557 0.00692 0.45611 A38 2.03392 -0.00006 -0.00309 -0.01518 -0.03515 1.99877 A39 2.14870 -0.00044 -0.00542 -0.02235 -0.04429 2.10441 A40 2.07812 -0.00002 -0.00359 -0.01600 -0.03928 2.03884 A41 2.14002 0.00012 -0.00065 -0.00231 -0.00396 2.13607 A42 2.09101 -0.00016 -0.00041 -0.00078 -0.00218 2.08883 A43 2.05173 0.00001 0.00074 0.00132 0.00106 2.05279 A44 1.94566 -0.00023 0.00134 0.00451 0.00585 1.95151 A45 1.91061 0.00007 0.00042 -0.00126 -0.00086 1.90976 A46 1.90783 0.00014 -0.00165 -0.00250 -0.00415 1.90368 A47 1.92771 -0.00001 0.00087 0.00019 0.00106 1.92877 A48 1.92057 0.00008 -0.00252 -0.00423 -0.00674 1.91383 A49 1.84890 -0.00004 0.00152 0.00316 0.00468 1.85358 A50 2.00224 -0.00013 0.00033 -0.00202 -0.00170 2.00055 A51 1.93413 0.00005 -0.00129 -0.00036 -0.00166 1.93247 A52 1.90187 0.00005 -0.00134 -0.00428 -0.00562 1.89625 A53 1.93346 0.00020 0.00184 0.00471 0.00654 1.94001 A54 1.82828 -0.00014 0.00040 0.00044 0.00082 1.82910 A55 1.85480 -0.00004 0.00007 0.00160 0.00165 1.85645 A56 2.03413 0.00034 -0.00256 -0.00532 -0.00790 2.02622 A57 1.93388 -0.00005 0.00028 0.00129 0.00159 1.93546 A58 1.92510 -0.00017 -0.00038 -0.00181 -0.00223 1.92287 A59 1.85235 -0.00012 0.00132 0.00323 0.00456 1.85690 A60 1.86979 -0.00004 -0.00054 -0.00056 -0.00114 1.86865 A61 1.83676 0.00001 0.00242 0.00423 0.00665 1.84341 A62 2.14604 0.00048 -0.00052 0.00036 -0.00124 2.14480 A63 1.99723 0.00031 -0.00183 -0.00495 -0.00788 1.98935 A64 2.13992 -0.00079 0.00258 0.00470 0.00618 2.14609 A65 1.89639 0.00005 -0.00011 -0.00061 -0.00073 1.89566 A66 1.90716 0.00001 -0.00054 -0.00163 -0.00217 1.90499 A67 1.85006 -0.00009 -0.00014 -0.00225 -0.00240 1.84766 A68 2.17342 0.00024 0.00003 0.00130 0.00133 2.17475 A69 1.98073 0.00008 0.00133 0.00381 0.00514 1.98588 A70 2.12903 -0.00032 -0.00136 -0.00512 -0.00648 2.12254 A71 1.85616 -0.00087 0.00073 0.00365 0.00438 1.86054 A72 2.27144 0.00012 0.00018 -0.00250 -0.00235 2.26909 A73 1.83595 0.00017 -0.00040 -0.00524 -0.00561 1.83034 A74 0.43572 -0.00006 0.00054 0.00255 0.00308 0.43881 A75 2.68926 -0.00014 -0.00147 -0.00616 -0.00763 2.68163 A76 2.70900 0.00010 -0.00040 -0.00198 -0.00241 2.70659 D1 3.12184 0.00001 -0.00286 -0.00711 -0.00997 3.11187 D2 -1.03606 0.00002 -0.00195 -0.00524 -0.00719 -1.04325 D3 0.99262 0.00002 -0.00058 -0.00243 -0.00302 0.98960 D4 -1.05033 -0.00003 -0.00291 -0.00753 -0.01044 -1.06077 D5 1.07496 -0.00002 -0.00200 -0.00566 -0.00766 1.06730 D6 3.10363 -0.00002 -0.00063 -0.00286 -0.00348 3.10015 D7 0.98929 -0.00000 -0.00169 -0.00454 -0.00623 0.98306 D8 3.11457 0.00001 -0.00078 -0.00267 -0.00345 3.11113 D9 -1.13993 0.00000 0.00059 0.00014 0.00073 -1.13921 D10 3.12148 0.00003 -0.00246 -0.00169 -0.00416 3.11732 D11 -1.02151 0.00006 -0.00409 -0.00610 -0.01021 -1.03173 D12 0.97940 -0.00006 -0.00039 0.00220 0.00183 0.98122 D13 0.99501 0.00001 -0.00161 0.00024 -0.00137 0.99363 D14 3.13521 0.00004 -0.00324 -0.00417 -0.00743 3.12778 D15 -1.14707 -0.00008 0.00046 0.00413 0.00461 -1.14246 D16 -1.01882 0.00002 -0.00328 -0.00363 -0.00691 -1.02573 D17 1.12137 0.00005 -0.00490 -0.00804 -0.01296 1.10842 D18 3.12228 -0.00007 -0.00120 0.00027 -0.00092 3.12136 D19 2.98446 -0.00008 0.00964 0.01051 0.02015 3.00461 D20 -1.09660 0.00005 0.00943 0.01294 0.02237 -1.07423 D21 0.94343 -0.00001 0.00962 0.01447 0.02408 0.96751 D22 0.84607 -0.00006 0.00839 0.00801 0.01640 0.86248 D23 3.04819 0.00007 0.00818 0.01045 0.01863 3.06682 D24 -1.19496 0.00001 0.00837 0.01197 0.02034 -1.17463 D25 -1.15668 -0.00005 0.00743 0.00610 0.01354 -1.14315 D26 1.04544 0.00008 0.00722 0.00853 0.01576 1.06120 D27 3.08547 0.00002 0.00742 0.01006 0.01747 3.10294 D28 -3.13726 -0.00001 0.00048 0.00115 0.00162 -3.13564 D29 1.04159 -0.00010 0.00046 0.00244 0.00288 1.04447 D30 -1.02906 0.00017 0.00033 0.00168 0.00202 -1.02704 D31 3.08253 -0.00034 -0.02893 -0.11073 -0.13963 2.94290 D32 -0.03810 -0.00046 -0.04251 -0.14005 -0.18259 -0.22069 D33 0.87190 -0.00039 -0.02801 -0.11098 -0.13895 0.73295 D34 -2.24874 -0.00051 -0.04159 -0.14030 -0.18190 -2.43064 D35 -1.11861 -0.00041 -0.03005 -0.11652 -0.14655 -1.26516 D36 2.04394 -0.00053 -0.04364 -0.14583 -0.18951 1.85443 D37 -3.10773 0.00005 0.00131 0.00718 0.00848 -3.09925 D38 -1.09264 -0.00003 0.00028 0.00368 0.00396 -1.08867 D39 -0.86302 0.00004 -0.00041 0.00387 0.00345 -0.85958 D40 1.15207 -0.00004 -0.00144 0.00037 -0.00107 1.15100 D41 1.10896 0.00009 0.00206 0.00876 0.01082 1.11979 D42 3.12406 0.00002 0.00104 0.00526 0.00630 3.13036 D43 3.11713 -0.00026 -0.00296 -0.01684 -0.01978 3.09735 D44 -0.01219 -0.00023 -0.00055 -0.00681 -0.00739 -0.01957 D45 3.12983 0.00007 0.00550 0.01004 0.01545 -3.13791 D46 3.14009 0.00011 0.00742 0.01847 0.02589 -3.11721 D47 0.00885 -0.00005 -0.00789 -0.01885 -0.02674 -0.01789 D48 0.01911 -0.00001 -0.00596 -0.01043 -0.01630 0.00281 D49 0.08173 0.00092 0.03428 0.12075 0.15045 0.23218 D50 2.99473 -0.00167 -0.03922 -0.14981 -0.18438 2.81035 D51 -3.07071 0.00089 0.03211 0.11181 0.13926 -2.93145 D52 -0.15771 -0.00170 -0.04139 -0.15876 -0.19557 -0.35328 D53 3.11098 -0.00055 -0.02098 -0.07674 -0.09765 3.01333 D54 0.00160 0.00019 -0.00461 -0.00994 -0.01458 -0.01298 D55 -0.01886 -0.00053 -0.01866 -0.06712 -0.08575 -0.10461 D56 -3.12823 0.00022 -0.00229 -0.00032 -0.00268 -3.13091 D57 3.12506 -0.00007 -0.00312 -0.01169 -0.01478 3.11028 D58 0.00127 -0.00000 0.00018 0.00270 0.00277 0.00404 D59 -0.02923 -0.00009 -0.00519 -0.03243 -0.03760 -0.06683 D60 -0.00646 0.00000 -0.00095 -0.01397 -0.01499 -0.02144 D61 -3.02752 0.00024 -0.03204 -0.02528 -0.05732 -3.08484 D62 1.05024 0.00003 -0.03372 -0.02977 -0.06348 0.98676 D63 -0.98471 0.00002 -0.03226 -0.02894 -0.06120 -1.04591 D64 -0.88944 0.00011 -0.02975 -0.02289 -0.05264 -0.94208 D65 -3.09487 -0.00009 -0.03143 -0.02738 -0.05880 3.12952 D66 1.15336 -0.00010 -0.02997 -0.02655 -0.05652 1.09684 D67 1.12852 0.00019 -0.02861 -0.02121 -0.04983 1.07869 D68 -1.07690 -0.00001 -0.03029 -0.02570 -0.05599 -1.13289 D69 -3.11186 -0.00003 -0.02883 -0.02487 -0.05371 3.11762 D70 -3.08534 -0.00007 0.00686 0.00786 0.01471 -3.07063 D71 1.07778 -0.00012 0.00678 0.00645 0.01323 1.09101 D72 -0.94897 0.00000 0.00387 0.00158 0.00546 -0.94351 D73 1.06962 0.00001 0.00480 0.00625 0.01104 1.08066 D74 -1.05044 -0.00005 0.00472 0.00483 0.00955 -1.04089 D75 -3.07720 0.00008 0.00181 -0.00003 0.00179 -3.07541 D76 -0.96559 0.00002 0.00393 0.00481 0.00874 -0.95685 D77 -3.08565 -0.00004 0.00385 0.00340 0.00725 -3.07840 D78 1.17078 0.00009 0.00094 -0.00146 -0.00051 1.17027 D79 -3.05606 0.00066 0.02972 0.10605 0.13585 -2.92021 D80 0.08350 0.00018 0.04992 0.16830 0.21815 0.30164 D81 -0.85029 0.00079 0.02978 0.10793 0.13778 -0.71251 D82 2.28926 0.00030 0.04998 0.17018 0.22008 2.50934 D83 1.14278 0.00076 0.03092 0.11218 0.14318 1.28596 D84 -2.00086 0.00028 0.05112 0.17443 0.22548 -1.77538 D85 -3.12943 -0.00008 -0.00151 -0.00835 -0.00987 -3.13930 D86 1.14261 -0.00001 -0.00100 -0.00446 -0.00546 1.13715 D87 0.91065 -0.00010 -0.00238 -0.00909 -0.01147 0.89918 D88 -1.10049 -0.00003 -0.00186 -0.00520 -0.00706 -1.10755 D89 -1.06566 -0.00002 -0.00377 -0.01272 -0.01650 -1.08216 D90 -3.07681 0.00006 -0.00325 -0.00883 -0.01209 -3.08890 D91 -3.10456 0.00003 0.00913 0.02809 0.03723 -3.06733 D92 0.03905 0.00008 0.00953 0.03153 0.04107 0.08012 D93 -0.94205 0.00010 0.00880 0.02872 0.03751 -0.90454 D94 2.20156 0.00015 0.00920 0.03215 0.04135 2.24292 D95 1.01365 0.00004 0.01191 0.03473 0.04662 1.06027 D96 -2.12593 0.00009 0.01231 0.03816 0.05046 -2.07546 D97 -3.14139 0.00014 -0.01222 -0.03957 -0.05192 3.08988 D98 -0.00183 -0.00034 0.00786 0.02244 0.03044 0.02861 D99 3.12348 -0.00005 -0.00030 -0.00144 -0.00172 3.12175 D100 3.13981 -0.00010 -0.00152 -0.00836 -0.00988 3.12993 D101 -0.01615 -0.00001 0.00008 0.00189 0.00198 -0.01418 D102 0.00018 -0.00006 -0.00113 -0.00503 -0.00618 -0.00600 D103 0.03099 -0.00011 -0.00375 -0.02973 -0.03345 -0.00246 D104 -0.00636 0.00000 -0.00094 -0.01375 -0.01470 -0.02107 D105 -3.11065 -0.00009 -0.00204 -0.00972 -0.01178 -3.12244 D106 0.00136 -0.00000 0.00019 0.00292 0.00306 0.00442 Item Value Threshold Converged? Maximum Force 0.002415 0.002500 YES RMS Force 0.000404 0.001667 YES Maximum Displacement 0.973049 0.010000 NO RMS Displacement 0.170446 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534410 0.000000 3 C 1.531674 2.550790 0.000000 4 C 2.563398 1.535028 3.927260 0.000000 5 N 2.437015 3.812899 1.448617 5.000408 0.000000 6 C 3.944863 2.582138 5.130750 1.537297 6.348072 7 N 3.026034 2.476086 4.422424 1.464151 5.290991 8 C 3.634326 4.882392 2.343128 6.180268 1.279979 9 O 4.976681 3.717077 6.255023 2.426002 7.409747 10 O 4.281501 2.775259 5.143382 2.458531 6.496561 11 N 4.728534 6.100542 3.623799 7.289700 2.298477 12 N 4.286704 5.229481 2.775906 6.680116 2.367596 13 C 12.750536 11.241660 13.354023 10.812648 14.771521 14 C 14.279152 12.767245 14.871477 12.328108 16.292875 15 C 12.260444 10.779991 12.707031 10.553960 14.126022 16 C 14.994732 13.478198 15.708320 12.882857 17.117904 17 N 14.756702 13.239597 15.255117 12.902403 16.694841 18 C 10.782891 9.314507 11.205398 9.156200 12.622105 19 O 16.163368 14.642386 16.874694 14.037746 18.289130 20 O 14.331698 12.831441 15.149140 12.116578 16.532015 21 O 10.386936 8.973675 10.660705 9.009338 12.062558 22 O 10.030927 8.528341 10.611550 8.191547 12.028748 23 H 1.098024 2.167945 2.148562 2.818525 2.645382 24 H 1.094366 2.170519 2.153424 2.789144 2.667467 25 H 2.170954 1.095966 2.800723 2.152940 4.121176 26 H 2.171346 1.100370 2.775106 2.154530 4.117917 27 H 2.157437 2.776376 1.106256 4.197254 2.122167 28 H 2.160574 2.757648 1.105595 4.204165 2.120990 29 H 2.760167 2.154914 4.200001 1.099150 5.090270 30 H 3.957819 3.352587 5.401754 2.032384 6.228991 31 H 3.374654 2.690342 4.560276 2.039285 5.515465 32 H 5.252056 3.743808 6.113304 3.266029 7.474018 33 H 4.717583 6.192423 3.888376 7.224047 2.446590 34 H 5.621501 6.939111 4.413282 8.182989 3.188658 35 H 5.284269 6.213663 3.775875 7.674931 3.264148 36 H 3.992451 4.675110 2.473160 6.184298 2.629847 37 H 12.522957 11.033474 13.202956 10.517302 14.593738 38 H 12.348486 10.821324 12.996064 10.339670 14.422601 39 H 14.742900 13.253794 15.297625 12.857624 16.704689 40 H 12.745399 11.301250 13.148855 11.120927 14.544084 41 H 12.694432 11.214308 13.060860 11.071369 14.492196 42 H 15.773221 14.255239 16.273557 13.902993 17.713223 43 H 14.499003 12.972453 15.025622 12.601886 16.470730 44 H 15.006978 13.515352 15.880416 12.725142 17.250541 45 H 9.089518 7.594911 9.643549 7.326998 11.060390 6 7 8 9 10 6 C 0.000000 7 N 2.468796 0.000000 8 C 7.456035 6.500347 0.000000 9 O 1.214208 2.870151 8.559474 0.000000 10 O 1.372285 3.599677 7.461693 2.257995 0.000000 11 N 8.643099 7.502087 1.380950 9.704462 8.738589 12 N 7.777609 7.127811 1.379400 8.941024 7.552101 13 C 9.317741 11.623320 15.523312 9.000666 8.506379 14 C 10.825663 13.105765 17.030306 10.468176 10.033590 15 C 9.130887 11.473578 14.780605 9.014417 8.141753 16 C 11.352171 13.563258 17.930547 10.841569 10.714065 17 N 11.425391 13.634862 17.370522 11.131905 10.574904 18 C 7.775779 10.127070 13.273504 7.768876 6.719151 19 O 12.504749 14.679139 19.097210 11.968137 11.884228 20 O 10.582451 12.765285 17.411420 9.978967 10.062955 21 O 7.740339 10.065706 12.623249 7.921047 6.552097 22 O 6.740334 9.086051 12.784407 6.596095 5.821646 23 H 4.205667 3.413841 3.862569 5.166599 4.618312 24 H 4.267213 2.678344 3.885415 5.146878 4.842746 25 H 2.738642 3.407046 5.062349 3.940829 2.471062 26 H 2.861078 2.720303 5.052445 3.951236 2.870406 27 H 5.272917 4.537681 2.687663 6.388901 5.203777 28 H 5.203329 5.002778 2.680027 6.386869 4.968203 29 H 2.106320 2.065856 6.310563 2.772092 3.030685 30 H 2.572755 1.018884 7.460583 2.518103 3.885862 31 H 2.709330 1.019909 6.639256 3.109130 3.651150 32 H 1.882171 4.269158 8.427035 2.263980 0.978923 33 H 8.658147 7.303075 2.017056 9.649380 8.907354 34 H 9.506518 8.375248 2.079943 10.585627 9.541446 35 H 8.746297 8.131271 2.097146 9.918988 8.463655 36 H 7.148858 6.725602 2.068830 8.332455 6.804567 37 H 9.016829 11.363083 15.392717 8.645139 8.272149 38 H 8.830768 11.042868 15.205610 8.452419 8.094520 39 H 11.374383 13.720167 17.413711 11.066330 10.531023 40 H 9.730684 12.127027 15.164660 9.663128 8.699667 41 H 9.674854 11.944592 15.093190 9.602914 8.648982 42 H 12.419196 14.622425 18.385415 12.098766 11.584284 43 H 11.124404 13.242144 17.167099 10.789790 10.332262 44 H 11.193621 13.311334 18.163276 10.513291 10.761385 45 H 5.915054 8.274207 11.808635 5.887093 4.919721 11 12 13 14 15 11 N 0.000000 12 N 2.325064 0.000000 13 C 16.864874 15.214846 0.000000 14 C 18.376167 16.692810 1.535536 0.000000 15 C 16.127578 14.364259 1.533354 2.541427 0.000000 16 C 19.264956 17.682763 2.586946 1.538237 3.936815 17 N 18.736120 16.944388 2.467458 1.463077 2.937854 18 C 14.619175 12.867466 2.581525 3.922235 1.509128 19 O 20.436745 18.834426 3.713875 2.419842 4.949677 20 O 18.721659 17.262627 2.765200 2.435962 4.273840 21 O 13.963685 12.127760 3.725073 4.948609 2.412927 22 O 14.124681 12.503508 2.743276 4.266774 2.418343 23 H 4.780612 4.680154 13.033666 14.568681 12.571339 24 H 4.828099 4.688808 13.322491 14.841129 12.910137 25 H 6.319521 5.242484 10.722945 12.253974 10.170200 26 H 6.334815 5.208109 11.065000 12.569333 10.570725 27 H 4.006715 2.761541 13.223762 14.720124 12.552787 28 H 3.977477 2.761549 12.899782 14.412377 12.169761 29 H 7.311998 6.944646 11.185556 12.702642 10.960219 30 H 8.418492 8.125939 11.448333 12.904108 11.431490 31 H 7.700197 7.134071 11.448046 12.910045 11.278368 32 H 9.711469 8.475013 7.578499 9.101868 7.289693 33 H 1.004835 3.207670 17.204362 18.726885 16.542266 34 H 1.004193 2.526544 17.546763 19.045508 16.757914 35 H 2.531285 1.005037 15.929948 17.390695 15.018380 36 H 3.247160 1.003335 14.288219 15.756170 13.419053 37 H 16.709519 15.160598 1.093273 2.160905 2.172822 38 H 16.555077 14.926868 1.096484 2.158819 2.164356 39 H 18.747254 17.053975 2.155640 1.099620 2.768016 40 H 16.492599 14.725881 2.180566 2.821361 1.097148 41 H 16.454664 14.601168 2.170631 2.743886 1.096054 42 H 19.751181 17.950178 3.347350 2.032288 3.867972 43 H 18.538482 16.760526 2.703412 2.039634 3.303810 44 H 19.463091 18.057491 3.733354 3.258359 5.243162 45 H 13.148594 11.530283 3.716692 5.235774 3.227133 16 17 18 19 20 16 C 0.000000 17 N 2.476113 0.000000 18 C 5.165447 4.326621 0.000000 19 O 1.210988 2.866179 6.262451 0.000000 20 O 1.364426 3.609559 5.215124 2.264097 0.000000 21 O 6.282884 5.199085 1.211602 7.341413 6.397253 22 O 5.194083 4.860439 1.376689 6.361323 4.919065 23 H 15.253839 15.138962 11.100437 16.438132 14.534089 24 H 15.491382 15.299172 11.455449 16.641400 14.797699 25 H 13.037717 12.751104 8.682610 14.219101 12.428601 26 H 13.314067 12.928895 9.114687 14.452906 12.740675 27 H 15.582207 15.004880 11.063400 16.724559 15.084358 28 H 15.314305 14.808328 10.660856 16.490639 14.795197 29 H 13.218342 13.378257 9.575763 14.387182 12.386353 30 H 13.251769 13.493170 10.149874 14.349716 12.381886 31 H 13.392165 13.339625 9.944909 14.483791 12.658860 32 H 9.749618 9.671225 5.908171 10.918089 9.088664 33 H 19.551814 19.132291 15.035587 20.726461 18.948403 34 H 19.975491 19.352897 15.252841 21.139409 19.476531 35 H 18.426821 17.606409 13.531524 19.572632 18.049235 36 H 16.765672 15.980068 11.927645 17.909677 16.378293 37 H 2.788192 3.405590 2.869878 3.984751 2.505741 38 H 2.843383 2.749417 2.806178 3.929318 2.850648 39 H 2.107008 2.063117 4.206820 2.773220 2.976115 40 H 4.240761 3.330238 2.101370 5.185782 4.640011 41 H 4.215267 2.548729 2.109419 5.064937 4.804794 42 H 2.599608 1.018838 5.302679 2.540440 3.914619 43 H 2.699387 1.020039 4.490551 3.070503 3.680078 44 H 1.890217 4.305255 6.180085 2.303534 0.975173 45 H 6.167694 5.774986 1.882543 7.336814 5.841836 21 22 23 24 25 21 O 0.000000 22 O 2.260950 0.000000 23 H 10.718455 10.334199 0.000000 24 H 11.126340 10.632430 1.757765 0.000000 25 H 8.260978 7.990242 2.512524 3.076942 0.000000 26 H 8.758947 8.362665 3.078139 2.542704 1.754604 27 H 10.508430 10.497503 3.058430 2.496249 3.133728 28 H 10.040060 10.162251 2.506614 3.062466 2.553602 29 H 9.441891 8.601761 2.565835 3.058447 2.516907 30 H 10.206055 9.019909 4.188055 3.609275 4.162264 31 H 9.880274 8.926375 4.015546 2.970207 3.654158 32 H 5.861633 4.928223 5.564645 5.774519 3.430567 33 H 14.442499 14.461809 4.666668 4.651251 6.526661 34 H 14.551876 14.813973 5.745282 5.703646 7.137386 35 H 12.735356 13.241374 5.630517 5.676116 6.172355 36 H 11.179474 11.589065 4.519020 4.509387 4.606066 37 H 4.007059 2.754927 12.720763 13.108462 10.496899 38 H 3.984807 2.581410 12.688850 12.847901 10.394933 39 H 5.102762 4.748036 14.981104 15.363582 12.668044 40 H 2.662538 3.159385 12.994158 13.457328 10.612376 41 H 2.723209 3.107119 13.082659 13.324120 10.631032 42 H 6.141627 5.855615 16.150666 16.311996 13.767097 43 H 5.408846 4.825038 14.930857 14.980191 12.558952 44 H 7.366739 5.822364 15.193142 15.434249 13.153730 45 H 2.264529 0.978426 9.401258 9.715103 7.033447 26 27 28 29 30 26 H 0.000000 27 H 2.543799 0.000000 28 H 3.061603 1.769120 0.000000 29 H 3.057230 4.717826 4.404299 0.000000 30 H 3.632578 5.554105 5.941693 2.360070 0.000000 31 H 2.502686 4.424270 5.178691 2.919329 1.629608 32 H 3.764926 6.134925 5.909747 3.773710 4.375948 33 H 6.504540 4.359602 4.406471 7.169857 8.163165 34 H 7.078771 4.632932 4.710772 8.259444 9.310401 35 H 6.170287 3.730043 3.673966 7.925780 9.130167 36 H 4.546124 2.258903 2.281750 6.547916 7.730484 37 H 10.960518 13.159675 12.740993 10.792222 11.136538 38 H 10.583453 12.813427 12.622034 10.779124 10.840461 39 H 13.109198 15.193452 14.772875 13.174370 13.540852 40 H 11.157830 13.051539 12.538507 11.455946 12.105018 41 H 10.907486 12.821490 12.536052 11.560677 11.947547 42 H 13.944389 16.020586 15.823117 14.370098 14.461120 43 H 12.606986 14.727125 14.644660 13.132660 13.082400 44 H 13.439549 15.826029 15.561125 12.971915 12.868743 45 H 7.435906 9.538294 9.185110 7.753055 8.273263 31 32 33 34 35 31 H 0.000000 32 H 4.266540 0.000000 33 H 7.569119 9.886266 0.000000 34 H 8.504417 10.506464 1.711298 0.000000 35 H 8.122590 9.369779 3.518491 2.349177 0.000000 36 H 6.662856 7.696648 4.051939 3.522624 1.718035 37 H 11.279561 7.335502 17.009333 17.431644 15.900061 38 H 10.808174 7.149712 16.866299 17.240831 15.671461 39 H 13.575080 9.620445 19.120542 19.412168 17.724001 40 H 11.991626 7.882365 16.930772 17.116684 15.346049 41 H 11.665918 7.826074 16.906783 17.039848 15.223216 42 H 14.325738 10.675242 20.150251 20.364347 18.604366 43 H 12.893556 9.424671 18.913308 19.154703 17.443885 44 H 13.216819 9.785080 19.656723 20.235405 18.862839 45 H 8.124578 4.063812 13.491935 13.837184 12.272260 36 37 38 39 40 36 H 0.000000 37 H 14.264508 0.000000 38 H 13.999179 1.751142 0.000000 39 H 16.123267 2.496686 3.059438 0.000000 40 H 13.792080 2.522619 3.080479 2.598830 0.000000 41 H 13.632969 3.077911 2.548577 3.055788 1.747178 42 H 16.983608 4.168610 3.666387 2.343325 4.096769 43 H 15.794861 3.686642 2.559417 2.917843 3.951183 44 H 17.185110 3.455220 3.742227 3.732081 5.588417 45 H 10.619987 3.678810 3.523465 5.682116 3.868567 41 42 43 44 45 41 H 0.000000 42 H 3.470797 0.000000 43 H 2.848088 1.626854 0.000000 44 H 5.736547 4.441781 4.316671 0.000000 45 H 3.829910 6.779590 5.712358 6.723111 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.115722 0.797493 -0.173348 2 6 0 4.599140 0.768376 0.058054 3 6 0 6.777454 -0.558435 0.090458 4 6 0 3.926118 2.130352 -0.161889 5 7 0 8.198187 -0.468351 -0.177671 6 6 0 2.389759 2.092371 -0.123910 7 7 0 4.441150 3.134280 0.771174 8 6 0 8.912500 -1.517957 -0.015102 9 8 0 1.699751 3.090395 -0.077689 10 8 0 1.834417 0.838442 -0.173145 11 7 0 10.260076 -1.474873 -0.313778 12 7 0 8.455812 -2.744877 0.419464 13 6 0 -6.573325 -0.453165 -0.184417 14 6 0 -8.093440 -0.607444 -0.031717 15 6 0 -5.863723 -1.811904 -0.222733 16 6 0 -8.878391 0.715026 -0.064891 17 7 0 -8.417347 -1.383813 1.165334 18 6 0 -4.356025 -1.772123 -0.274988 19 8 0 -10.041812 0.797496 0.260907 20 8 0 -8.177446 1.763021 -0.586466 21 8 0 -3.645333 -2.747370 -0.383563 22 8 0 -3.830510 -0.503247 -0.179803 23 1 0 6.327759 1.091930 -1.209690 24 1 0 6.581164 1.552599 0.467602 25 1 0 4.130244 0.033723 -0.606447 26 1 0 4.383056 0.432581 1.083414 27 1 0 6.578077 -0.851861 1.138290 28 1 0 6.292048 -1.323996 -0.542502 29 1 0 4.173925 2.485878 -1.171999 30 1 0 3.939699 4.007659 0.616646 31 1 0 4.221431 2.846331 1.724601 32 1 0 0.867136 0.986123 -0.144006 33 1 0 10.628797 -0.549366 -0.444837 34 1 0 10.888123 -2.164193 0.058777 35 1 0 9.037930 -3.564132 0.427005 36 1 0 7.485852 -2.861416 0.648109 37 1 0 -6.355152 0.118612 -1.090351 38 1 0 -6.187601 0.140865 0.652615 39 1 0 -8.476132 -1.182764 -0.887122 40 1 0 -6.188277 -2.398481 -1.091252 41 1 0 -6.139548 -2.407258 0.655224 42 1 0 -9.430365 -1.468127 1.234005 43 1 0 -8.124299 -0.862499 1.991672 44 1 0 -8.785329 2.525417 -0.600376 45 1 0 -2.860959 -0.629637 -0.216058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4826458 0.0350278 0.0329346 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1560.4411883775 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.12866102 A.U. after 13 cycles Convg = 0.7461D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011622303 RMS 0.001684835 Step number 8 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 8.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00053 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00280 0.00303 0.00384 0.00741 0.00743 Eigenvalues --- 0.01358 0.01420 0.01454 0.01809 0.02031 Eigenvalues --- 0.02380 0.02410 0.02688 0.03228 0.03247 Eigenvalues --- 0.03255 0.03278 0.03357 0.03428 0.03472 Eigenvalues --- 0.03536 0.03874 0.03948 0.03960 0.03974 Eigenvalues --- 0.04002 0.04117 0.04585 0.04589 0.04707 Eigenvalues --- 0.04734 0.04754 0.04927 0.05080 0.05142 Eigenvalues --- 0.05270 0.05826 0.06502 0.07037 0.07311 Eigenvalues --- 0.08157 0.08275 0.08397 0.10276 0.11420 Eigenvalues --- 0.12087 0.12184 0.12262 0.13288 0.13620 Eigenvalues --- 0.13832 0.15861 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16012 0.16082 Eigenvalues --- 0.16130 0.16741 0.18247 0.18321 0.19052 Eigenvalues --- 0.19246 0.19406 0.21870 0.21913 0.21952 Eigenvalues --- 0.21972 0.22368 0.24652 0.24975 0.24995 Eigenvalues --- 0.24998 0.25025 0.25062 0.25455 0.26907 Eigenvalues --- 0.27218 0.27267 0.27441 0.27587 0.27962 Eigenvalues --- 0.29536 0.34234 0.34255 0.34289 0.34298 Eigenvalues --- 0.34343 0.34389 0.34390 0.34400 0.34411 Eigenvalues --- 0.34413 0.34451 0.34586 0.35578 0.36706 Eigenvalues --- 0.36954 0.37567 0.38988 0.43975 0.43993 Eigenvalues --- 0.44012 0.44068 0.46766 0.49757 0.61060 Eigenvalues --- 0.61073 0.61279 0.62850 0.67737 0.72217 Eigenvalues --- 0.74343 0.75928 0.77723 0.91363 0.91886 Eigenvalues --- 0.93730 0.94132 1.00402 2.001991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.118 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09899401 RMS(Int)= 0.00536851 Iteration 2 RMS(Cart)= 0.01143690 RMS(Int)= 0.00214332 Iteration 3 RMS(Cart)= 0.00008322 RMS(Int)= 0.00214258 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00214258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89961 -0.00072 0.00000 0.00191 0.00191 2.90153 R2 2.89444 0.00023 0.00000 0.00082 0.00082 2.89526 R3 2.07497 0.00002 0.00000 -0.00067 -0.00067 2.07429 R4 2.06805 -0.00017 0.00000 -0.00013 -0.00013 2.06792 R5 2.90078 0.00002 0.00000 0.00253 0.00253 2.90332 R6 2.07108 -0.00005 0.00000 -0.00140 -0.00140 2.06967 R7 2.07940 0.00034 0.00000 0.00011 0.00011 2.07951 R8 2.73749 0.00174 0.00000 -0.00364 -0.00364 2.73385 R9 2.09052 0.00112 0.00000 -0.00267 -0.00267 2.08785 R10 2.08927 0.00151 0.00000 -0.00350 -0.00350 2.08578 R11 2.90507 -0.00039 0.00000 -0.00322 -0.00322 2.90185 R12 2.76684 0.00150 0.00000 -0.00922 -0.00922 2.75763 R13 2.07709 0.00067 0.00000 0.00090 0.00090 2.07800 R14 2.41881 0.00770 0.00000 -0.00681 -0.00681 2.41200 R15 2.29452 -0.00273 0.00000 -0.00016 -0.00016 2.29436 R16 2.59324 -0.01159 0.00000 0.02074 0.02074 2.61398 R17 1.92541 0.00038 0.00000 -0.00065 -0.00065 1.92477 R18 1.92735 0.00047 0.00000 -0.00088 -0.00088 1.92647 R19 2.60962 0.00422 0.00000 0.00375 0.00375 2.61337 R20 2.60669 0.00253 0.00000 -0.00567 -0.00567 2.60102 R21 1.84990 -0.00238 0.00000 -0.00125 -0.00124 1.84865 R22 9.29693 0.00015 0.00000 0.17046 0.17045 9.46738 R23 1.89886 0.00352 0.00000 -0.00114 -0.00114 1.89773 R24 1.89765 0.00360 0.00000 0.00034 0.00034 1.89799 R25 1.89924 0.00165 0.00000 -0.00312 -0.00312 1.89612 R26 1.89603 0.00159 0.00000 -0.00339 -0.00339 1.89264 R27 2.90174 0.00032 0.00000 0.00222 0.00222 2.90396 R28 2.89762 -0.00023 0.00000 0.00106 0.00106 2.89868 R29 2.06599 -0.00006 0.00000 -0.00099 -0.00099 2.06500 R30 2.07205 0.00022 0.00000 -0.00006 -0.00006 2.07199 R31 2.90685 -0.00067 0.00000 -0.00096 -0.00096 2.90589 R32 2.76481 0.00232 0.00000 -0.00961 -0.00961 2.75521 R33 2.07798 0.00061 0.00000 0.00113 0.00113 2.07911 R34 2.85184 0.00220 0.00000 -0.01047 -0.01047 2.84137 R35 2.07331 0.00023 0.00000 -0.00167 -0.00167 2.07164 R36 2.07124 -0.00035 0.00000 0.00098 0.00098 2.07222 R37 2.28844 0.00018 0.00000 -0.00289 -0.00289 2.28555 R38 2.57839 -0.00865 0.00000 0.01102 0.01102 2.58941 R39 1.92532 0.00031 0.00000 -0.00060 -0.00060 1.92472 R40 1.92759 0.00053 0.00000 -0.00083 -0.00083 1.92677 R41 2.28960 -0.00255 0.00000 -0.00001 -0.00001 2.28959 R42 2.60156 -0.01162 0.00000 0.02346 0.02346 2.62503 R43 1.84281 0.00129 0.00000 -0.00669 -0.00669 1.83612 R44 9.31299 0.00011 0.00000 0.17425 0.17426 9.48725 R45 1.84896 -0.00258 0.00000 -0.00093 -0.00093 1.84802 A1 1.96518 0.00029 0.00000 -0.00201 -0.00201 1.96317 A2 1.91589 0.00023 0.00000 -0.00178 -0.00178 1.91411 A3 1.92318 -0.00020 0.00000 0.00015 0.00015 1.92333 A4 1.89285 -0.00038 0.00000 0.00145 0.00145 1.89430 A5 1.90308 0.00014 0.00000 -0.00050 -0.00050 1.90258 A6 1.86046 -0.00012 0.00000 0.00299 0.00299 1.86345 A7 1.97676 -0.00019 0.00000 0.00041 0.00041 1.97716 A8 1.92213 -0.00009 0.00000 0.00150 0.00150 1.92363 A9 1.91815 0.00016 0.00000 -0.00302 -0.00303 1.91512 A10 1.89684 0.00008 0.00000 -0.00015 -0.00015 1.89669 A11 1.89461 0.00020 0.00000 -0.00243 -0.00243 1.89217 A12 1.85085 -0.00017 0.00000 0.00391 0.00391 1.85476 A13 1.91430 0.00212 0.00000 -0.00217 -0.00216 1.91213 A14 1.89661 -0.00102 0.00000 0.00355 0.00354 1.90015 A15 1.90150 -0.00086 0.00000 0.00486 0.00485 1.90634 A16 1.94827 -0.00025 0.00000 -0.00406 -0.00405 1.94421 A17 1.94732 -0.00020 0.00000 -0.00492 -0.00492 1.94240 A18 1.85405 0.00009 0.00000 0.00330 0.00328 1.85732 A19 1.99623 0.00002 0.00000 -0.00641 -0.00642 1.98981 A20 1.94210 0.00007 0.00000 0.00048 0.00050 1.94260 A21 1.89633 -0.00002 0.00000 -0.00562 -0.00562 1.89071 A22 1.93130 0.00029 0.00000 0.00739 0.00739 1.93869 A23 1.82969 -0.00040 0.00000 0.00142 0.00138 1.83107 A24 1.85934 -0.00001 0.00000 0.00308 0.00307 1.86241 A25 2.06329 0.00199 0.00000 -0.00227 -0.00227 2.06102 A26 2.15144 0.00173 0.00000 0.00198 0.00175 2.15319 A27 2.01100 -0.00238 0.00000 0.00246 0.00223 2.01323 A28 2.12052 0.00066 0.00000 -0.00521 -0.00544 2.11509 A29 1.89439 0.00034 0.00000 -0.00122 -0.00123 1.89317 A30 1.90325 0.00038 0.00000 -0.00378 -0.00378 1.89947 A31 1.85226 -0.00045 0.00000 -0.00298 -0.00299 1.84927 A32 2.08464 -0.00065 0.00000 0.00281 0.00280 2.08743 A33 2.19521 0.00378 0.00000 -0.00782 -0.00783 2.18738 A34 2.00310 -0.00313 0.00000 0.00482 0.00480 2.00791 A35 1.83481 0.00006 0.00000 -0.00301 -0.00301 1.83179 A36 2.29057 0.00023 0.00000 0.00313 0.00313 2.29370 A37 0.45611 0.00016 0.00000 0.00616 0.00616 0.46228 A38 1.99877 -0.00029 0.00000 -0.04826 -0.06228 1.93648 A39 2.10441 -0.00185 0.00000 -0.06674 -0.08005 2.02437 A40 2.03884 -0.00004 0.00000 -0.05548 -0.07655 1.96229 A41 2.13607 0.00002 0.00000 -0.00649 -0.00808 2.12799 A42 2.08883 0.00003 0.00000 -0.00338 -0.00497 2.08386 A43 2.05279 -0.00025 0.00000 -0.00036 -0.00198 2.05081 A44 1.95151 -0.00084 0.00000 0.00449 0.00449 1.95600 A45 1.90976 0.00023 0.00000 0.00016 0.00015 1.90991 A46 1.90368 0.00046 0.00000 -0.00339 -0.00339 1.90029 A47 1.92877 -0.00003 0.00000 0.00070 0.00070 1.92947 A48 1.91383 0.00057 0.00000 -0.00622 -0.00621 1.90761 A49 1.85358 -0.00036 0.00000 0.00415 0.00415 1.85773 A50 2.00055 -0.00105 0.00000 -0.00323 -0.00324 1.99731 A51 1.93247 0.00078 0.00000 -0.00138 -0.00137 1.93110 A52 1.89625 0.00036 0.00000 -0.00499 -0.00500 1.89125 A53 1.94001 0.00055 0.00000 0.00864 0.00863 1.94864 A54 1.82910 -0.00052 0.00000 -0.00192 -0.00195 1.82715 A55 1.85645 -0.00014 0.00000 0.00290 0.00290 1.85935 A56 2.02622 0.00147 0.00000 -0.00611 -0.00612 2.02010 A57 1.93546 -0.00016 0.00000 -0.00015 -0.00015 1.93531 A58 1.92287 -0.00033 0.00000 -0.00089 -0.00090 1.92197 A59 1.85690 -0.00067 0.00000 0.00346 0.00345 1.86036 A60 1.86865 -0.00023 0.00000 -0.00054 -0.00056 1.86809 A61 1.84341 -0.00023 0.00000 0.00542 0.00542 1.84883 A62 2.14480 0.00217 0.00000 0.00213 0.00164 2.14643 A63 1.98935 0.00078 0.00000 -0.00776 -0.00825 1.98109 A64 2.14609 -0.00271 0.00000 0.00145 0.00095 2.14705 A65 1.89566 0.00035 0.00000 0.00011 0.00011 1.89577 A66 1.90499 0.00027 0.00000 -0.00316 -0.00316 1.90183 A67 1.84766 -0.00044 0.00000 -0.00347 -0.00348 1.84418 A68 2.17475 0.00107 0.00000 0.00261 0.00260 2.17735 A69 1.98588 -0.00129 0.00000 0.00229 0.00229 1.98817 A70 2.12254 0.00022 0.00000 -0.00492 -0.00492 2.11762 A71 1.86054 -0.00156 0.00000 -0.00009 -0.00009 1.86045 A72 2.26909 -0.00007 0.00000 0.00054 0.00053 2.26962 A73 1.83034 -0.00007 0.00000 -0.00208 -0.00208 1.82826 A74 0.43881 0.00000 0.00000 0.00262 0.00261 0.44142 A75 2.68163 -0.00021 0.00000 -0.00679 -0.00679 2.67484 A76 2.70659 0.00004 0.00000 -0.00194 -0.00195 2.70464 D1 3.11187 0.00028 0.00000 0.00295 0.00295 3.11482 D2 -1.04325 0.00018 0.00000 0.00414 0.00414 -1.03911 D3 0.98960 0.00003 0.00000 0.00800 0.00799 0.99760 D4 -1.06077 0.00015 0.00000 0.00221 0.00221 -1.05855 D5 1.06730 0.00006 0.00000 0.00340 0.00340 1.07070 D6 3.10015 -0.00010 0.00000 0.00726 0.00726 3.10741 D7 0.98306 0.00003 0.00000 0.00488 0.00488 0.98794 D8 3.11113 -0.00006 0.00000 0.00607 0.00607 3.11720 D9 -1.13921 -0.00022 0.00000 0.00992 0.00992 -1.12929 D10 3.11732 0.00014 0.00000 -0.00076 -0.00076 3.11655 D11 -1.03173 0.00051 0.00000 -0.00486 -0.00487 -1.03659 D12 0.98122 -0.00040 0.00000 0.00358 0.00359 0.98481 D13 0.99363 -0.00008 0.00000 0.00178 0.00178 0.99541 D14 3.12778 0.00029 0.00000 -0.00232 -0.00232 3.12545 D15 -1.14246 -0.00062 0.00000 0.00612 0.00613 -1.13633 D16 -1.02573 0.00019 0.00000 -0.00229 -0.00229 -1.02802 D17 1.10842 0.00056 0.00000 -0.00638 -0.00639 1.10202 D18 3.12136 -0.00035 0.00000 0.00206 0.00207 3.12343 D19 3.00461 -0.00049 0.00000 0.01348 0.01348 3.01810 D20 -1.07423 -0.00002 0.00000 0.01877 0.01877 -1.05546 D21 0.96751 -0.00000 0.00000 0.01938 0.01937 0.98688 D22 0.86248 -0.00031 0.00000 0.01139 0.01139 0.87387 D23 3.06682 0.00016 0.00000 0.01668 0.01668 3.08350 D24 -1.17463 0.00018 0.00000 0.01729 0.01728 -1.15735 D25 -1.14315 -0.00026 0.00000 0.00814 0.00815 -1.13500 D26 1.06120 0.00021 0.00000 0.01343 0.01343 1.07463 D27 3.10294 0.00023 0.00000 0.01404 0.01403 3.11697 D28 -3.13564 0.00001 0.00000 0.00485 0.00485 -3.13079 D29 1.04447 0.00004 0.00000 0.00447 0.00448 1.04895 D30 -1.02704 0.00023 0.00000 0.00629 0.00629 -1.02075 D31 2.94290 -0.00072 0.00000 -0.12947 -0.12944 2.81346 D32 -0.22069 -0.00006 0.00000 -0.16898 -0.16902 -0.38971 D33 0.73295 -0.00108 0.00000 -0.13120 -0.13116 0.60179 D34 -2.43064 -0.00042 0.00000 -0.17072 -0.17074 -2.60138 D35 -1.26516 -0.00099 0.00000 -0.13897 -0.13895 -1.40411 D36 1.85443 -0.00033 0.00000 -0.17848 -0.17852 1.67591 D37 -3.09925 0.00006 0.00000 0.00969 0.00968 -3.08957 D38 -1.08867 -0.00008 0.00000 0.00348 0.00348 -1.08519 D39 -0.85958 0.00038 0.00000 0.00741 0.00740 -0.85217 D40 1.15100 0.00023 0.00000 0.00120 0.00120 1.15220 D41 1.11979 0.00005 0.00000 0.01434 0.01434 1.13413 D42 3.13036 -0.00009 0.00000 0.00813 0.00814 3.13850 D43 3.09735 -0.00075 0.00000 -0.02396 -0.02395 3.07341 D44 -0.01957 -0.00065 0.00000 -0.01411 -0.01413 -0.03370 D45 -3.13791 -0.00001 0.00000 0.02374 0.02367 -3.11424 D46 -3.11721 -0.00009 0.00000 0.02444 0.02440 -3.09281 D47 -0.01789 0.00066 0.00000 -0.01490 -0.01486 -0.03276 D48 0.00281 0.00058 0.00000 -0.01420 -0.01413 -0.01132 D49 0.23218 0.00070 0.00000 0.12863 0.12130 0.35349 D50 2.81035 -0.00324 0.00000 -0.19737 -0.19000 2.62034 D51 -2.93145 0.00069 0.00000 0.11965 0.11229 -2.81916 D52 -0.35328 -0.00324 0.00000 -0.20634 -0.19902 -0.55230 D53 3.01333 -0.00104 0.00000 -0.10456 -0.10440 2.90893 D54 -0.01298 0.00101 0.00000 0.00221 0.00207 -0.01090 D55 -0.10461 -0.00096 0.00000 -0.09510 -0.09496 -0.19957 D56 -3.13091 0.00109 0.00000 0.01167 0.01151 -3.11940 D57 3.11028 0.00016 0.00000 -0.00330 -0.00327 3.10702 D58 0.00404 0.00000 0.00000 -0.00264 -0.00258 0.00147 D59 -0.06683 0.00014 0.00000 0.01240 0.01239 -0.05444 D60 -0.02144 -0.00005 0.00000 0.01340 0.01344 -0.00800 D61 -3.08484 0.00114 0.00000 -0.02393 -0.02394 -3.10878 D62 0.98676 0.00057 0.00000 -0.03194 -0.03194 0.95482 D63 -1.04591 0.00009 0.00000 -0.03173 -0.03172 -1.07764 D64 -0.94208 0.00069 0.00000 -0.01988 -0.01988 -0.96197 D65 3.12952 0.00013 0.00000 -0.02789 -0.02789 3.10163 D66 1.09684 -0.00036 0.00000 -0.02768 -0.02767 1.06917 D67 1.07869 0.00065 0.00000 -0.01672 -0.01672 1.06197 D68 -1.13289 0.00008 0.00000 -0.02473 -0.02473 -1.15762 D69 3.11762 -0.00040 0.00000 -0.02451 -0.02451 3.09311 D70 -3.07063 -0.00042 0.00000 0.01053 0.01053 -3.06010 D71 1.09101 -0.00049 0.00000 0.01059 0.01059 1.10160 D72 -0.94351 0.00009 0.00000 0.00458 0.00458 -0.93893 D73 1.08066 -0.00011 0.00000 0.00671 0.00670 1.08737 D74 -1.04089 -0.00018 0.00000 0.00677 0.00677 -1.03412 D75 -3.07541 0.00039 0.00000 0.00076 0.00076 -3.07465 D76 -0.95685 0.00000 0.00000 0.00496 0.00495 -0.95189 D77 -3.07840 -0.00007 0.00000 0.00502 0.00502 -3.07338 D78 1.17027 0.00051 0.00000 -0.00099 -0.00099 1.16928 D79 -2.92021 0.00191 0.00000 0.14181 0.14183 -2.77838 D80 0.30164 -0.00113 0.00000 0.19851 0.19850 0.50014 D81 -0.71251 0.00259 0.00000 0.14466 0.14468 -0.56783 D82 2.50934 -0.00045 0.00000 0.20136 0.20135 2.71070 D83 1.28596 0.00240 0.00000 0.15104 0.15105 1.43701 D84 -1.77538 -0.00064 0.00000 0.20774 0.20772 -1.56765 D85 -3.13930 -0.00054 0.00000 -0.01193 -0.01192 3.13196 D86 1.13715 -0.00034 0.00000 -0.00619 -0.00619 1.13096 D87 0.89918 -0.00019 0.00000 -0.01337 -0.01337 0.88581 D88 -1.10755 0.00000 0.00000 -0.00764 -0.00763 -1.11519 D89 -1.08216 0.00023 0.00000 -0.01693 -0.01694 -1.09910 D90 -3.08890 0.00042 0.00000 -0.01119 -0.01120 -3.10010 D91 -3.06733 0.00012 0.00000 0.04231 0.04231 -3.02502 D92 0.08012 0.00027 0.00000 0.04658 0.04659 0.12671 D93 -0.90454 0.00039 0.00000 0.04065 0.04064 -0.86390 D94 2.24292 0.00054 0.00000 0.04492 0.04492 2.28784 D95 1.06027 -0.00028 0.00000 0.04814 0.04813 1.10840 D96 -2.07546 -0.00013 0.00000 0.05241 0.05242 -2.02304 D97 3.08988 0.00146 0.00000 -0.03963 -0.03961 3.05027 D98 0.02861 -0.00184 0.00000 0.01708 0.01706 0.04567 D99 3.12175 -0.00005 0.00000 -0.00311 -0.00311 3.11865 D100 3.12993 -0.00002 0.00000 -0.00305 -0.00305 3.12688 D101 -0.01418 0.00009 0.00000 0.00099 0.00099 -0.01319 D102 -0.00600 0.00012 0.00000 0.00105 0.00104 -0.00495 D103 -0.00246 0.00003 0.00000 0.01327 0.01326 0.01080 D104 -0.02107 -0.00004 0.00000 0.01323 0.01323 -0.00784 D105 -3.12244 0.00007 0.00000 -0.00279 -0.00278 -3.12521 D106 0.00442 0.00001 0.00000 -0.00281 -0.00279 0.00163 Item Value Threshold Converged? Maximum Force 0.011622 0.002500 NO RMS Force 0.001685 0.001667 NO Maximum Displacement 0.612824 0.010000 NO RMS Displacement 0.100586 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535422 0.000000 3 C 1.532108 2.550280 0.000000 4 C 2.565705 1.536369 3.928757 0.000000 5 N 2.433969 3.810032 1.446692 4.999672 0.000000 6 C 3.942806 2.576479 5.125000 1.535594 6.341819 7 N 3.015765 2.473645 4.416988 1.459273 5.279663 8 C 3.627637 4.875476 2.336842 6.175512 1.276377 9 O 4.972121 3.700327 6.239099 2.425506 7.399906 10 O 4.295267 2.804492 5.164963 2.467857 6.505949 11 N 4.725580 6.096936 3.620772 7.289002 2.299013 12 N 4.269468 5.210278 2.757985 6.663096 2.356984 13 C 12.851491 11.352530 13.463572 10.908648 14.868320 14 C 14.376353 12.872591 14.976504 12.419963 16.386525 15 C 12.369299 10.902050 12.829316 10.655319 14.231872 16 C 15.072971 13.561458 15.791175 12.956421 17.192591 17 N 14.826623 13.315817 15.323950 12.976658 16.754574 18 C 10.898446 9.445158 11.337258 9.261534 12.735672 19 O 16.183237 14.663938 16.896448 14.053008 18.305866 20 O 14.510878 13.019836 15.332792 12.295147 16.704337 21 O 10.501303 9.106956 10.800044 9.107434 12.178653 22 O 10.134595 8.642988 10.724714 8.288349 12.128515 23 H 1.097669 2.167267 2.149756 2.818021 2.644279 24 H 1.094297 2.171467 2.153384 2.793568 2.664982 25 H 2.172381 1.095223 2.798890 2.153455 4.117739 26 H 2.170064 1.100429 2.774941 2.153938 4.114360 27 H 2.159397 2.780069 1.104841 4.203151 2.116543 28 H 2.163167 2.761749 1.103745 4.208964 2.114422 29 H 2.766072 2.152259 4.201561 1.099628 5.093176 30 H 3.952488 3.349669 5.398875 2.026991 6.222639 31 H 3.353978 2.682659 4.545387 2.032027 5.492513 32 H 5.262256 3.763340 6.129563 3.271060 7.480705 33 H 4.676526 6.149870 3.843118 7.187582 2.405640 34 H 5.555584 6.872323 4.349712 8.117265 3.131160 35 H 5.253491 6.177542 3.744749 7.641784 3.245283 36 H 3.964577 4.645685 2.445246 6.156345 2.611553 37 H 12.646520 11.169390 13.340558 10.630844 14.716288 38 H 12.420338 10.898785 13.067586 10.413810 14.485972 39 H 14.864154 13.386072 15.436956 12.963991 16.828941 40 H 12.873843 11.446264 13.299751 11.234396 14.674491 41 H 12.782065 11.312211 13.156089 11.156535 14.573778 42 H 15.841585 14.329154 16.341636 13.973974 17.772692 43 H 14.532660 13.009140 15.048010 12.649320 16.488001 44 H 15.176463 13.691542 16.052242 12.894239 17.413370 45 H 9.195864 7.714263 9.761253 7.425074 11.162982 6 7 8 9 10 6 C 0.000000 7 N 2.469689 0.000000 8 C 7.444491 6.488241 0.000000 9 O 1.214123 2.837101 8.540884 0.000000 10 O 1.383261 3.656879 7.470294 2.264239 0.000000 11 N 8.635733 7.496668 1.382935 9.696329 8.740362 12 N 7.751611 7.106358 1.376401 8.899533 7.559363 13 C 9.417846 11.767028 15.620342 9.100089 8.593368 14 C 10.920277 13.243456 17.124077 10.560296 10.117532 15 C 9.235320 11.631113 14.889155 9.115730 8.234503 16 C 11.428955 13.671576 18.003789 10.916851 10.780319 17 N 11.497246 13.773956 17.425186 11.198526 10.639655 18 C 7.883444 10.290888 13.390920 7.870932 6.816261 19 O 12.521371 14.720354 19.111415 11.978537 11.897264 20 O 10.769928 12.983969 17.581408 10.176799 10.226512 21 O 7.839163 10.230479 12.747849 8.012000 6.641319 22 O 6.839655 9.231453 12.884394 6.690121 5.910478 23 H 4.206690 3.394575 3.856539 5.191649 4.589878 24 H 4.264899 2.670324 3.880290 5.128419 4.878174 25 H 2.735856 3.403555 5.053431 3.946159 2.457046 26 H 2.848702 2.723042 5.046827 3.893026 2.963555 27 H 5.268112 4.542420 2.679033 6.352209 5.265127 28 H 5.203607 4.999901 2.666404 6.387920 4.974100 29 H 2.106256 2.064299 6.307128 2.825200 2.963529 30 H 2.571457 1.018542 7.452364 2.490781 3.923190 31 H 2.708981 1.019444 6.617069 3.036555 3.761103 32 H 1.889123 4.314652 8.432468 2.266547 0.978266 33 H 8.616887 7.246093 1.978441 9.608532 8.876021 34 H 9.436226 8.282387 2.034334 10.503272 9.501252 35 H 8.700280 8.109112 2.088512 9.860948 8.441157 36 H 7.112242 6.693445 2.061760 8.274715 6.812743 37 H 9.140490 11.509555 15.518392 8.774314 8.376043 38 H 8.904044 11.173807 15.264384 8.522031 8.158230 39 H 11.486327 13.864321 17.544140 11.175995 10.630988 40 H 9.851239 12.287559 15.302907 9.783509 8.804587 41 H 9.757354 12.098825 15.174438 9.677553 8.725300 42 H 12.487652 14.754334 18.440458 12.160578 11.647522 43 H 11.166181 13.363004 17.173459 10.826236 10.368103 44 H 11.370708 13.515182 18.322773 10.701439 10.913933 45 H 6.015149 8.423950 11.912079 5.979878 5.009920 11 12 13 14 15 11 N 0.000000 12 N 2.327778 0.000000 13 C 16.948945 15.316006 0.000000 14 C 18.458009 16.789719 1.536712 0.000000 15 C 16.218353 14.483915 1.533915 2.546720 0.000000 16 C 19.330396 17.753980 2.584817 1.537730 3.939150 17 N 18.781223 16.994445 2.463137 1.457994 2.922804 18 C 14.717351 12.998491 2.572385 3.917770 1.503588 19 O 20.446558 18.842718 3.695898 2.419146 4.942322 20 O 18.881220 17.431573 2.801707 2.433757 4.294483 21 O 14.063056 12.276824 3.716788 4.949240 2.409499 22 O 14.211757 12.607362 2.740334 4.262518 2.425630 23 H 4.773710 4.666217 13.093185 14.627916 12.626584 24 H 4.832329 4.671401 13.444953 14.958451 13.045966 25 H 6.309784 5.222154 10.805614 12.333459 10.256185 26 H 6.335013 5.189982 11.225300 12.719634 10.757761 27 H 4.005757 2.738111 13.376879 14.865703 12.731305 28 H 3.959883 2.739593 12.992526 14.502200 12.268896 29 H 7.311596 6.927373 11.219810 12.737745 10.985174 30 H 8.417977 8.106394 11.574270 13.025055 11.567345 31 H 7.685964 7.103700 11.648316 13.100804 11.503951 32 H 9.711503 8.477317 7.669420 9.188663 7.386602 33 H 1.004233 3.171300 17.259754 18.779703 16.605016 34 H 1.004371 2.498114 17.607275 19.102780 16.836482 35 H 2.532897 1.003383 15.992400 17.449781 15.096289 36 H 3.246003 1.001542 14.397987 15.860980 13.552857 37 H 16.819895 15.295522 1.092749 2.161662 2.173428 38 H 16.606536 14.979647 1.096449 2.157326 2.160267 39 H 18.860880 17.198408 2.153395 1.100220 2.784868 40 H 16.607701 14.885681 2.180286 2.831745 1.096263 41 H 16.520810 14.687876 2.170855 2.747535 1.096572 42 H 19.797031 18.001025 3.343796 2.027662 3.861428 43 H 18.540254 16.751585 2.692810 2.032650 3.270504 44 H 19.614782 18.212704 3.758843 3.253206 5.258004 45 H 13.237722 11.639448 3.711941 5.230874 3.230302 16 17 18 19 20 16 C 0.000000 17 N 2.478830 0.000000 18 C 5.154439 4.306293 0.000000 19 O 1.209460 2.832369 6.232322 0.000000 20 O 1.370256 3.658607 5.243006 2.268574 0.000000 21 O 6.275952 5.190764 1.211597 7.322678 6.412051 22 O 5.177790 4.834973 1.389104 6.308936 4.979773 23 H 15.306355 15.167731 11.156732 16.443481 14.679101 24 H 15.582922 15.400480 11.599603 16.668509 14.994980 25 H 13.104213 12.787466 8.773652 14.231498 12.594400 26 H 13.427382 13.054292 9.318291 14.492029 12.966981 27 H 15.693371 15.118518 11.256780 16.764104 15.303187 28 H 15.389356 14.849831 10.767333 16.511005 14.965678 29 H 13.250341 13.393413 9.597054 14.374344 12.513631 30 H 13.346278 13.622231 10.288913 14.379672 12.586280 31 H 13.540941 13.536111 10.181706 14.554050 12.925767 32 H 9.818039 9.737030 6.008936 10.932059 9.257648 33 H 19.587542 19.149571 15.105275 20.705268 19.080729 34 H 20.007166 19.366608 15.340868 21.109184 19.604472 35 H 18.463084 17.618466 13.620104 19.548583 18.180325 36 H 16.840454 16.036371 12.074491 17.918904 16.551737 37 H 2.793724 3.400268 2.863704 3.996789 2.502955 38 H 2.830218 2.754565 2.788929 3.864187 2.958787 39 H 2.105478 2.061352 4.214463 2.828421 2.878911 40 H 4.255263 3.312832 2.098538 5.220725 4.616885 41 H 4.211580 2.531868 2.104571 5.035315 4.842654 42 H 2.598786 1.018520 5.288565 2.514728 3.936290 43 H 2.704388 1.019601 4.448875 2.997228 3.795906 44 H 1.892676 4.346423 6.199972 2.308710 0.971632 45 H 6.150599 5.750752 1.891499 7.282700 5.901013 21 22 23 24 25 21 O 0.000000 22 O 2.268887 0.000000 23 H 10.758242 10.393621 0.000000 24 H 11.274794 10.758357 1.759380 0.000000 25 H 8.346401 8.073506 2.513897 3.077882 0.000000 26 H 8.984695 8.531916 3.076241 2.537417 1.756639 27 H 10.725658 10.656271 3.059782 2.496014 3.134929 28 H 10.147631 10.257000 2.508767 3.063377 2.557560 29 H 9.439110 8.631184 2.568731 3.074630 2.506270 30 H 10.340627 9.144821 4.176330 3.607786 4.157977 31 H 10.131047 9.130657 3.989402 2.943965 3.650039 32 H 5.953150 5.020438 5.543223 5.800940 3.422255 33 H 14.512952 14.519926 4.645202 4.602125 6.491698 34 H 14.654475 14.876732 5.703694 5.618667 7.087265 35 H 12.839712 13.306225 5.589759 5.661117 6.120457 36 H 11.351713 11.701435 4.496262 4.478874 4.578443 37 H 3.989795 2.774544 12.805095 13.245398 10.615333 38 H 3.975188 2.547323 12.724829 12.946033 10.438106 39 H 5.113495 4.761279 15.058861 15.500318 12.780289 40 H 2.650022 3.183201 13.064560 13.607656 10.728358 41 H 2.736176 3.094753 13.115780 13.446266 10.683066 42 H 6.141093 5.832798 16.180431 16.409235 13.804687 43 H 5.380644 4.771575 14.929112 15.050019 12.550200 44 H 7.375574 5.869564 15.335582 15.618646 13.311654 45 H 2.269876 0.977932 9.457917 9.845833 7.117275 26 27 28 29 30 26 H 0.000000 27 H 2.548618 0.000000 28 H 3.068823 1.768678 0.000000 29 H 3.054619 4.723332 4.403118 0.000000 30 H 3.630426 5.558711 5.940522 2.363037 0.000000 31 H 2.499935 4.419561 5.170711 2.915726 1.627129 32 H 3.829888 6.182867 5.916042 3.720544 4.405235 33 H 6.449520 4.294588 4.368695 7.151334 8.116133 34 H 6.996252 4.540439 4.668717 8.212063 9.224300 35 H 6.147652 3.714534 3.614130 7.882932 9.108270 36 H 4.517744 2.223258 2.257137 6.518716 7.698816 37 H 11.142263 13.337502 12.870423 10.845516 11.260832 38 H 10.704032 12.923501 12.671925 10.799266 10.960828 39 H 13.292627 15.378427 14.902061 13.216702 13.660715 40 H 11.372118 13.262466 12.671970 11.487268 12.237966 41 H 11.072245 12.975280 12.599711 11.569967 12.084387 42 H 14.064137 16.130936 15.866628 14.385221 14.582537 43 H 12.686077 14.788863 14.634900 13.128674 13.201307 44 H 13.645165 16.026235 15.723213 13.099066 13.060533 45 H 7.617538 9.706579 9.281677 7.776161 8.400056 31 32 33 34 35 31 H 0.000000 32 H 4.357567 0.000000 33 H 7.489801 9.853304 0.000000 34 H 8.387563 10.462895 1.669419 0.000000 35 H 8.100606 9.342704 3.500927 2.376448 0.000000 36 H 6.622981 7.698765 4.004885 3.484074 1.714059 37 H 11.479257 7.446228 17.091428 17.524093 15.995304 38 H 10.991338 7.214271 16.888739 17.255013 15.688525 39 H 13.776974 9.724314 19.204381 19.514690 17.829436 40 H 12.222903 7.993463 17.018329 17.233655 15.461782 41 H 11.890189 7.903506 16.944938 17.088319 15.269394 42 H 14.512164 10.739192 20.167608 20.378708 18.618026 43 H 13.067056 9.460159 18.888150 19.112183 17.398496 44 H 13.461334 9.941756 19.781298 20.350642 18.981784 45 H 8.338078 4.157291 13.552061 13.904137 12.341511 36 37 38 39 40 36 H 0.000000 37 H 14.409437 0.000000 38 H 14.055144 1.753422 0.000000 39 H 16.280364 2.483042 3.056093 0.000000 40 H 13.971223 2.520459 3.076629 2.623380 0.000000 41 H 13.731981 3.078194 2.543029 3.079465 1.750470 42 H 17.040531 4.164427 3.665523 2.348036 4.093232 43 H 15.787257 3.682418 2.558353 2.914599 3.919237 44 H 17.342250 3.454366 3.823261 3.647534 5.568871 45 H 10.739099 3.691006 3.494427 5.693454 3.885276 41 42 43 44 45 41 H 0.000000 42 H 3.462955 0.000000 43 H 2.802553 1.624111 0.000000 44 H 5.764512 4.458641 4.420922 0.000000 45 H 3.818374 6.757782 5.660897 6.770502 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.160971 0.778539 -0.197981 2 6 0 4.651465 0.770459 0.082817 3 6 0 6.827067 -0.558946 0.140846 4 6 0 3.971083 2.115302 -0.215359 5 7 0 8.236558 -0.492584 -0.178293 6 6 0 2.439859 2.078730 -0.105523 7 7 0 4.530595 3.185619 0.603692 8 6 0 8.949489 -1.530521 0.030400 9 8 0 1.755671 3.073351 0.023746 10 8 0 1.866185 0.827234 -0.239934 11 7 0 10.282309 -1.529257 -0.338512 12 7 0 8.496552 -2.711044 0.574177 13 6 0 -6.631681 -0.449816 -0.202626 14 6 0 -8.148725 -0.590273 -0.001796 15 6 0 -5.933500 -1.812697 -0.292045 16 6 0 -8.909928 0.744842 0.049681 17 7 0 -8.438591 -1.419904 1.161576 18 6 0 -4.432962 -1.773294 -0.379271 19 8 0 -10.004736 0.859641 0.550691 20 8 0 -8.310021 1.744170 -0.670775 21 8 0 -3.726697 -2.738866 -0.571173 22 8 0 -3.891919 -0.505736 -0.205549 23 1 0 6.338296 0.997822 -1.258806 24 1 0 6.647518 1.574184 0.374476 25 1 0 4.160620 -0.009625 -0.508838 26 1 0 4.471306 0.516212 1.138205 27 1 0 6.666170 -0.777076 1.211923 28 1 0 6.326614 -1.366755 -0.420621 29 1 0 4.173376 2.380385 -1.263210 30 1 0 4.017329 4.043411 0.408297 31 1 0 4.357794 2.973156 1.585662 32 1 0 0.902736 0.982530 -0.171716 33 1 0 10.625858 -0.591119 -0.440280 34 1 0 10.892828 -2.102972 0.215455 35 1 0 9.038982 -3.554399 0.538131 36 1 0 7.536020 -2.790219 0.846562 37 1 0 -6.437100 0.140560 -1.101344 38 1 0 -6.213562 0.117085 0.637613 39 1 0 -8.566462 -1.116139 -0.873257 40 1 0 -6.283214 -2.374362 -1.166130 41 1 0 -6.188540 -2.425192 0.581039 42 1 0 -9.449127 -1.484747 1.271108 43 1 0 -8.100772 -0.946200 1.998874 44 1 0 -8.910209 2.507622 -0.639397 45 1 0 -2.925097 -0.636259 -0.273147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4768891 0.0345715 0.0325463 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1557.7683906854 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.12995105 A.U. after 13 cycles Convg = 0.6978D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018859373 RMS 0.002797415 Step number 9 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.01D-01 RLast= 7.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00276 0.00300 0.00354 0.00741 0.00743 Eigenvalues --- 0.01359 0.01419 0.01457 0.01808 0.02026 Eigenvalues --- 0.02383 0.02418 0.02694 0.03208 0.03243 Eigenvalues --- 0.03262 0.03323 0.03362 0.03446 0.03524 Eigenvalues --- 0.03911 0.03938 0.03944 0.03959 0.03972 Eigenvalues --- 0.04107 0.04290 0.04616 0.04630 0.04714 Eigenvalues --- 0.04742 0.04762 0.04906 0.05094 0.05193 Eigenvalues --- 0.05291 0.05787 0.06327 0.06981 0.07155 Eigenvalues --- 0.08187 0.08247 0.08391 0.10216 0.11433 Eigenvalues --- 0.12110 0.12164 0.12259 0.13253 0.13574 Eigenvalues --- 0.13821 0.15779 0.15898 0.15995 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16016 0.16081 Eigenvalues --- 0.16099 0.16702 0.18231 0.18297 0.19093 Eigenvalues --- 0.19252 0.19467 0.21884 0.21920 0.21955 Eigenvalues --- 0.21981 0.22312 0.24664 0.24940 0.24985 Eigenvalues --- 0.24997 0.25032 0.25036 0.25342 0.26925 Eigenvalues --- 0.27210 0.27268 0.27438 0.27570 0.27969 Eigenvalues --- 0.29558 0.34235 0.34255 0.34290 0.34298 Eigenvalues --- 0.34342 0.34389 0.34393 0.34400 0.34411 Eigenvalues --- 0.34413 0.34447 0.34561 0.35579 0.36722 Eigenvalues --- 0.36776 0.37565 0.39032 0.43975 0.43993 Eigenvalues --- 0.44012 0.44065 0.46797 0.49916 0.61050 Eigenvalues --- 0.61086 0.61312 0.63116 0.67042 0.72300 Eigenvalues --- 0.74731 0.75705 0.77625 0.91246 0.91888 Eigenvalues --- 0.93722 0.94117 1.00909 1.626171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.475 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04553585 RMS(Int)= 0.00090178 Iteration 2 RMS(Cart)= 0.00156618 RMS(Int)= 0.00019267 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00019266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019266 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90153 -0.00109 0.00000 -0.00071 -0.00071 2.90082 R2 2.89526 0.00004 0.00000 0.00050 0.00050 2.89576 R3 2.07429 0.00014 0.00000 -0.00009 -0.00009 2.07420 R4 2.06792 -0.00026 0.00000 -0.00005 -0.00005 2.06787 R5 2.90332 0.00019 0.00000 0.00075 0.00075 2.90407 R6 2.06967 0.00017 0.00000 -0.00005 -0.00005 2.06962 R7 2.07951 0.00052 0.00000 0.00036 0.00036 2.07987 R8 2.73385 0.00406 0.00000 -0.00035 -0.00035 2.73351 R9 2.08785 0.00181 0.00000 0.00029 0.00029 2.08813 R10 2.08578 0.00243 0.00000 0.00054 0.00054 2.08632 R11 2.90185 -0.00015 0.00000 -0.00342 -0.00342 2.89843 R12 2.75763 0.00314 0.00000 -0.00207 -0.00207 2.75555 R13 2.07800 0.00084 0.00000 0.00107 0.00107 2.07906 R14 2.41200 0.01289 0.00000 0.00113 0.00113 2.41314 R15 2.29436 -0.00394 0.00000 -0.00106 -0.00106 2.29330 R16 2.61398 -0.01841 0.00000 0.00005 0.00005 2.61404 R17 1.92477 0.00061 0.00000 0.00018 0.00018 1.92494 R18 1.92647 0.00084 0.00000 0.00027 0.00027 1.92674 R19 2.61337 0.01140 0.00000 0.01066 0.01066 2.62403 R20 2.60102 0.00552 0.00000 -0.00075 -0.00075 2.60027 R21 1.84865 -0.00212 0.00000 -0.00282 -0.00282 1.84584 R22 9.46738 0.00018 0.00000 0.01669 0.01669 9.48407 R23 1.89773 0.00751 0.00000 0.00506 0.00506 1.90279 R24 1.89799 0.00793 0.00000 0.00641 0.00641 1.90440 R25 1.89612 0.00374 0.00000 0.00024 0.00024 1.89636 R26 1.89264 0.00349 0.00000 0.00028 0.00028 1.89292 R27 2.90396 0.00066 0.00000 0.00089 0.00089 2.90485 R28 2.89868 -0.00015 0.00000 -0.00037 -0.00037 2.89831 R29 2.06500 0.00012 0.00000 -0.00018 -0.00018 2.06481 R30 2.07199 0.00035 0.00000 0.00018 0.00018 2.07216 R31 2.90589 -0.00080 0.00000 -0.00273 -0.00273 2.90316 R32 2.75521 0.00406 0.00000 -0.00230 -0.00230 2.75290 R33 2.07911 0.00066 0.00000 0.00073 0.00073 2.07984 R34 2.84137 0.00478 0.00000 -0.00068 -0.00068 2.84069 R35 2.07164 0.00051 0.00000 -0.00025 -0.00025 2.07139 R36 2.07222 -0.00062 0.00000 0.00032 0.00032 2.07254 R37 2.28555 0.00153 0.00000 -0.00018 -0.00018 2.28537 R38 2.58941 -0.01208 0.00000 -0.00178 -0.00178 2.58763 R39 1.92472 0.00050 0.00000 0.00011 0.00011 1.92483 R40 1.92677 0.00093 0.00000 0.00030 0.00030 1.92707 R41 2.28959 -0.00384 0.00000 -0.00121 -0.00121 2.28838 R42 2.62503 -0.01886 0.00000 0.00078 0.00078 2.62581 R43 1.83612 0.00444 0.00000 -0.00209 -0.00209 1.83403 R44 9.48725 0.00006 0.00000 0.01770 0.01770 9.50496 R45 1.84802 -0.00233 0.00000 -0.00278 -0.00278 1.84524 A1 1.96317 0.00062 0.00000 0.00108 0.00108 1.96425 A2 1.91411 0.00032 0.00000 -0.00028 -0.00028 1.91383 A3 1.92333 -0.00032 0.00000 0.00006 0.00006 1.92339 A4 1.89430 -0.00063 0.00000 -0.00070 -0.00070 1.89360 A5 1.90258 0.00014 0.00000 0.00040 0.00040 1.90298 A6 1.86345 -0.00018 0.00000 -0.00066 -0.00066 1.86279 A7 1.97716 -0.00034 0.00000 -0.00137 -0.00137 1.97579 A8 1.92363 -0.00012 0.00000 0.00011 0.00011 1.92374 A9 1.91512 0.00033 0.00000 0.00027 0.00027 1.91540 A10 1.89669 0.00014 0.00000 -0.00019 -0.00019 1.89649 A11 1.89217 0.00029 0.00000 0.00043 0.00043 1.89261 A12 1.85476 -0.00030 0.00000 0.00089 0.00089 1.85566 A13 1.91213 0.00271 0.00000 0.00297 0.00297 1.91510 A14 1.90015 -0.00160 0.00000 -0.00005 -0.00005 1.90010 A15 1.90634 -0.00132 0.00000 0.00048 0.00048 1.90683 A16 1.94421 -0.00007 0.00000 -0.00086 -0.00086 1.94335 A17 1.94240 -0.00005 0.00000 -0.00169 -0.00169 1.94071 A18 1.85732 0.00017 0.00000 -0.00093 -0.00093 1.85639 A19 1.98981 -0.00014 0.00000 -0.00331 -0.00331 1.98650 A20 1.94260 0.00017 0.00000 0.00054 0.00055 1.94315 A21 1.89071 0.00012 0.00000 -0.00300 -0.00300 1.88771 A22 1.93869 0.00044 0.00000 0.00442 0.00442 1.94311 A23 1.83107 -0.00068 0.00000 -0.00127 -0.00129 1.82978 A24 1.86241 0.00004 0.00000 0.00266 0.00266 1.86507 A25 2.06102 0.00478 0.00000 0.00171 0.00171 2.06273 A26 2.15319 0.00285 0.00000 0.00548 0.00547 2.15866 A27 2.01323 -0.00444 0.00000 -0.00593 -0.00594 2.00729 A28 2.11509 0.00167 0.00000 0.00009 0.00008 2.11517 A29 1.89317 0.00073 0.00000 0.00157 0.00157 1.89474 A30 1.89947 0.00093 0.00000 -0.00047 -0.00047 1.89900 A31 1.84927 -0.00082 0.00000 -0.00294 -0.00294 1.84633 A32 2.08743 -0.00086 0.00000 0.00110 0.00110 2.08853 A33 2.18738 0.00707 0.00000 0.00392 0.00391 2.19130 A34 2.00791 -0.00620 0.00000 -0.00489 -0.00490 2.00301 A35 1.83179 -0.00024 0.00000 -0.00031 -0.00030 1.83150 A36 2.29370 -0.00002 0.00000 0.00201 0.00199 2.29569 A37 0.46228 0.00022 0.00000 0.00209 0.00209 0.46437 A38 1.93648 0.00104 0.00000 -0.01339 -0.01433 1.92215 A39 2.02437 -0.00128 0.00000 -0.03283 -0.03373 1.99064 A40 1.96229 0.00009 0.00000 -0.02728 -0.02885 1.93344 A41 2.12799 -0.00057 0.00000 -0.00966 -0.01062 2.11737 A42 2.08386 0.00042 0.00000 -0.00273 -0.00369 2.08017 A43 2.05081 -0.00042 0.00000 -0.00300 -0.00401 2.04680 A44 1.95600 -0.00133 0.00000 -0.00093 -0.00093 1.95507 A45 1.90991 0.00034 0.00000 0.00089 0.00089 1.91080 A46 1.90029 0.00067 0.00000 0.00029 0.00029 1.90058 A47 1.92947 -0.00001 0.00000 -0.00051 -0.00051 1.92897 A48 1.90761 0.00099 0.00000 -0.00053 -0.00053 1.90708 A49 1.85773 -0.00060 0.00000 0.00090 0.00089 1.85863 A50 1.99731 -0.00202 0.00000 -0.00604 -0.00605 1.99126 A51 1.93110 0.00149 0.00000 0.00018 0.00019 1.93129 A52 1.89125 0.00051 0.00000 -0.00111 -0.00113 1.89012 A53 1.94864 0.00071 0.00000 0.00505 0.00505 1.95369 A54 1.82715 -0.00053 0.00000 -0.00211 -0.00214 1.82501 A55 1.85935 -0.00017 0.00000 0.00449 0.00449 1.86383 A56 2.02010 0.00236 0.00000 0.00121 0.00121 2.02131 A57 1.93531 -0.00014 0.00000 -0.00121 -0.00121 1.93411 A58 1.92197 -0.00064 0.00000 -0.00078 -0.00078 1.92119 A59 1.86036 -0.00115 0.00000 -0.00039 -0.00039 1.85997 A60 1.86809 -0.00027 0.00000 0.00110 0.00110 1.86919 A61 1.84883 -0.00037 0.00000 0.00006 0.00006 1.84889 A62 2.14643 0.00361 0.00000 0.00858 0.00856 2.15499 A63 1.98109 0.00029 0.00000 -0.00417 -0.00419 1.97690 A64 2.14705 -0.00326 0.00000 -0.00285 -0.00288 2.14416 A65 1.89577 0.00068 0.00000 0.00225 0.00225 1.89802 A66 1.90183 0.00070 0.00000 -0.00074 -0.00074 1.90109 A67 1.84418 -0.00076 0.00000 -0.00276 -0.00276 1.84142 A68 2.17735 0.00148 0.00000 0.00294 0.00294 2.18029 A69 1.98817 -0.00214 0.00000 -0.00241 -0.00241 1.98575 A70 2.11762 0.00066 0.00000 -0.00053 -0.00053 2.11709 A71 1.86045 -0.00156 0.00000 -0.00533 -0.00533 1.85512 A72 2.26962 -0.00026 0.00000 0.00272 0.00271 2.27233 A73 1.82826 -0.00040 0.00000 0.00168 0.00170 1.82996 A74 0.44142 0.00013 0.00000 0.00111 0.00111 0.44253 A75 2.67484 -0.00024 0.00000 -0.00226 -0.00227 2.67256 A76 2.70464 -0.00011 0.00000 -0.00091 -0.00093 2.70372 D1 3.11482 0.00039 0.00000 0.00272 0.00272 3.11754 D2 -1.03911 0.00025 0.00000 0.00158 0.00158 -1.03752 D3 0.99760 0.00001 0.00000 0.00290 0.00290 1.00049 D4 -1.05855 0.00023 0.00000 0.00235 0.00235 -1.05620 D5 1.07070 0.00008 0.00000 0.00122 0.00122 1.07192 D6 3.10741 -0.00016 0.00000 0.00253 0.00253 3.10994 D7 0.98794 0.00001 0.00000 0.00142 0.00142 0.98936 D8 3.11720 -0.00013 0.00000 0.00028 0.00028 3.11748 D9 -1.12929 -0.00037 0.00000 0.00159 0.00159 -1.12769 D10 3.11655 0.00019 0.00000 -0.00228 -0.00228 3.11427 D11 -1.03659 0.00078 0.00000 -0.00151 -0.00151 -1.03811 D12 0.98481 -0.00063 0.00000 -0.00239 -0.00239 0.98242 D13 0.99541 -0.00018 0.00000 -0.00214 -0.00214 0.99327 D14 3.12545 0.00041 0.00000 -0.00137 -0.00137 3.12408 D15 -1.13633 -0.00100 0.00000 -0.00225 -0.00225 -1.13858 D16 -1.02802 0.00030 0.00000 -0.00119 -0.00119 -1.02921 D17 1.10202 0.00089 0.00000 -0.00042 -0.00042 1.10160 D18 3.12343 -0.00051 0.00000 -0.00130 -0.00130 3.12213 D19 3.01810 -0.00082 0.00000 -0.00665 -0.00665 3.01145 D20 -1.05546 -0.00019 0.00000 -0.00286 -0.00286 -1.05832 D21 0.98688 0.00003 0.00000 -0.00114 -0.00114 0.98574 D22 0.87387 -0.00054 0.00000 -0.00572 -0.00571 0.86816 D23 3.08350 0.00009 0.00000 -0.00192 -0.00192 3.08158 D24 -1.15735 0.00031 0.00000 -0.00020 -0.00020 -1.15755 D25 -1.13500 -0.00041 0.00000 -0.00690 -0.00689 -1.14190 D26 1.07463 0.00022 0.00000 -0.00310 -0.00310 1.07152 D27 3.11697 0.00044 0.00000 -0.00138 -0.00139 3.11558 D28 -3.13079 0.00009 0.00000 0.00904 0.00904 -3.12175 D29 1.04895 0.00034 0.00000 0.00768 0.00768 1.05663 D30 -1.02075 0.00020 0.00000 0.01053 0.01053 -1.01022 D31 2.81346 -0.00112 0.00000 -0.05626 -0.05625 2.75720 D32 -0.38971 0.00026 0.00000 -0.06306 -0.06307 -0.45278 D33 0.60179 -0.00161 0.00000 -0.05803 -0.05803 0.54376 D34 -2.60138 -0.00022 0.00000 -0.06483 -0.06484 -2.66622 D35 -1.40411 -0.00149 0.00000 -0.06254 -0.06253 -1.46664 D36 1.67591 -0.00010 0.00000 -0.06934 -0.06934 1.60657 D37 -3.08957 0.00015 0.00000 0.00470 0.00469 -3.08487 D38 -1.08519 0.00006 0.00000 0.00181 0.00181 -1.08338 D39 -0.85217 0.00045 0.00000 0.00424 0.00424 -0.84794 D40 1.15220 0.00036 0.00000 0.00136 0.00136 1.15356 D41 1.13413 -0.00012 0.00000 0.00641 0.00641 1.14054 D42 3.13850 -0.00021 0.00000 0.00353 0.00353 -3.14115 D43 3.07341 -0.00071 0.00000 -0.00643 -0.00643 3.06698 D44 -0.03370 -0.00072 0.00000 -0.01090 -0.01091 -0.04461 D45 -3.11424 -0.00023 0.00000 0.01391 0.01392 -3.10032 D46 -3.09281 -0.00035 0.00000 0.00734 0.00732 -3.08548 D47 -0.03276 0.00118 0.00000 0.00749 0.00751 -0.02525 D48 -0.01132 0.00106 0.00000 0.00092 0.00092 -0.01041 D49 0.35349 -0.00192 0.00000 0.00168 0.00110 0.35459 D50 2.62034 -0.00196 0.00000 -0.08002 -0.07943 2.54092 D51 -2.81916 -0.00167 0.00000 0.00586 0.00527 -2.81389 D52 -0.55230 -0.00171 0.00000 -0.07584 -0.07526 -0.62756 D53 2.90893 -0.00126 0.00000 -0.05276 -0.05263 2.85630 D54 -0.01090 0.00183 0.00000 0.02959 0.02946 0.01856 D55 -0.19957 -0.00134 0.00000 -0.05714 -0.05702 -0.25658 D56 -3.11940 0.00175 0.00000 0.02521 0.02508 -3.09432 D57 3.10702 0.00022 0.00000 0.00774 0.00773 3.11474 D58 0.00147 0.00001 0.00000 -0.00353 -0.00351 -0.00205 D59 -0.05444 0.00024 0.00000 0.03366 0.03365 -0.02079 D60 -0.00800 -0.00004 0.00000 0.01922 0.01923 0.01123 D61 -3.10878 0.00163 0.00000 0.00592 0.00592 -3.10286 D62 0.95482 0.00104 0.00000 0.00379 0.00379 0.95861 D63 -1.07764 0.00011 0.00000 -0.00107 -0.00107 -1.07871 D64 -0.96197 0.00095 0.00000 0.00527 0.00527 -0.95670 D65 3.10163 0.00035 0.00000 0.00314 0.00314 3.10477 D66 1.06917 -0.00057 0.00000 -0.00172 -0.00172 1.06745 D67 1.06197 0.00079 0.00000 0.00699 0.00699 1.06896 D68 -1.15762 0.00020 0.00000 0.00486 0.00486 -1.15275 D69 3.09311 -0.00073 0.00000 0.00000 0.00000 3.09311 D70 -3.06010 -0.00069 0.00000 -0.00188 -0.00188 -3.06198 D71 1.10160 -0.00078 0.00000 -0.00129 -0.00129 1.10031 D72 -0.93893 0.00015 0.00000 -0.00016 -0.00016 -0.93909 D73 1.08737 -0.00019 0.00000 -0.00201 -0.00201 1.08536 D74 -1.03412 -0.00028 0.00000 -0.00142 -0.00142 -1.03554 D75 -3.07465 0.00066 0.00000 -0.00029 -0.00029 -3.07494 D76 -0.95189 -0.00004 0.00000 -0.00249 -0.00249 -0.95438 D77 -3.07338 -0.00013 0.00000 -0.00190 -0.00190 -3.07528 D78 1.16928 0.00081 0.00000 -0.00077 -0.00077 1.16851 D79 -2.77838 0.00258 0.00000 0.07246 0.07248 -2.70590 D80 0.50014 -0.00212 0.00000 0.06051 0.06051 0.56065 D81 -0.56783 0.00357 0.00000 0.07203 0.07204 -0.49580 D82 2.71070 -0.00114 0.00000 0.06008 0.06006 2.77076 D83 1.43701 0.00341 0.00000 0.07851 0.07851 1.51552 D84 -1.56765 -0.00130 0.00000 0.06656 0.06654 -1.50111 D85 3.13196 -0.00089 0.00000 -0.00566 -0.00566 3.12631 D86 1.13096 -0.00072 0.00000 -0.00320 -0.00320 1.12776 D87 0.88581 0.00004 0.00000 -0.00174 -0.00174 0.88408 D88 -1.11519 0.00021 0.00000 0.00072 0.00072 -1.11447 D89 -1.09910 0.00041 0.00000 -0.00428 -0.00429 -1.10339 D90 -3.10010 0.00058 0.00000 -0.00183 -0.00183 -3.10193 D91 -3.02502 0.00014 0.00000 0.02547 0.02547 -2.99956 D92 0.12671 0.00031 0.00000 0.02636 0.02637 0.15308 D93 -0.86390 0.00066 0.00000 0.02441 0.02441 -0.83949 D94 2.28784 0.00082 0.00000 0.02531 0.02531 2.31315 D95 1.10840 -0.00041 0.00000 0.02480 0.02480 1.13320 D96 -2.02304 -0.00025 0.00000 0.02570 0.02570 -1.99735 D97 3.05027 0.00251 0.00000 0.00285 0.00281 3.05308 D98 0.04567 -0.00281 0.00000 -0.01013 -0.01010 0.03557 D99 3.11865 -0.00005 0.00000 -0.00125 -0.00126 3.11739 D100 3.12688 0.00001 0.00000 0.00412 0.00413 3.13101 D101 -0.01319 0.00010 0.00000 -0.00041 -0.00042 -0.01361 D102 -0.00495 0.00016 0.00000 0.00496 0.00497 0.00001 D103 0.01080 0.00008 0.00000 0.03095 0.03095 0.04174 D104 -0.00784 -0.00004 0.00000 0.01884 0.01883 0.01100 D105 -3.12521 0.00010 0.00000 0.00564 0.00564 -3.11958 D106 0.00163 0.00001 0.00000 -0.00391 -0.00391 -0.00228 Item Value Threshold Converged? Maximum Force 0.018859 0.002500 NO RMS Force 0.002797 0.001667 NO Maximum Displacement 0.268834 0.010000 NO RMS Displacement 0.045520 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535048 0.000000 3 C 1.532370 2.551106 0.000000 4 C 2.564569 1.536768 3.929009 0.000000 5 N 2.436582 3.811960 1.446509 5.001147 0.000000 6 C 3.938063 2.572523 5.121497 1.533783 6.339218 7 N 3.015992 2.473546 4.418643 1.458176 5.284081 8 C 3.630832 4.877946 2.338376 6.177674 1.276977 9 O 4.968054 3.690898 6.231058 2.426884 7.397272 10 O 4.287180 2.807407 5.165183 2.461690 6.499852 11 N 4.733832 6.104506 3.627474 7.295791 2.305202 12 N 4.276999 5.218172 2.765164 6.670745 2.359531 13 C 12.846854 11.358204 13.465977 10.910242 14.861361 14 C 14.371781 12.877464 14.979099 12.420718 16.380211 15 C 12.364596 10.908208 12.831147 10.657935 14.223632 16 C 15.061935 13.559645 15.788008 12.949729 17.180840 17 N 14.818497 13.313364 15.325021 12.968019 16.749247 18 C 10.894853 9.453336 11.339857 9.266437 12.727760 19 O 16.140711 14.628076 16.864100 14.009655 18.266721 20 O 14.535224 13.057253 15.362137 12.331047 16.722658 21 O 10.497735 9.116900 10.803293 9.113205 12.169595 22 O 10.130281 8.648688 10.725875 8.291642 12.121223 23 H 1.097621 2.166696 2.149432 2.815158 2.645988 24 H 1.094270 2.171162 2.153887 2.792650 2.669137 25 H 2.172108 1.095195 2.799258 2.153640 4.118308 26 H 2.170079 1.100620 2.777554 2.154751 4.117750 27 H 2.159701 2.781935 1.104993 4.205457 2.115897 28 H 2.163967 2.762416 1.104032 4.209116 2.113294 29 H 2.761687 2.150782 4.197263 1.100193 5.089712 30 H 3.953883 3.350276 5.401179 2.027190 6.228032 31 H 3.353941 2.681382 4.547424 2.030837 5.497729 32 H 5.252611 3.761891 6.126313 3.264729 7.472355 33 H 4.673167 6.146216 3.838087 7.183082 2.400154 34 H 5.534996 6.851999 4.330045 8.094943 3.110358 35 H 5.250956 6.175720 3.743198 7.639068 3.239408 36 H 3.971098 4.652969 2.451317 6.163911 2.612184 37 H 12.643730 11.180267 13.343168 10.639454 14.707389 38 H 12.414000 10.899428 13.069967 10.408441 14.481492 39 H 14.859951 13.394104 15.438428 12.969502 16.819286 40 H 12.872507 11.458854 13.303212 11.245150 14.665472 41 H 12.775532 11.313136 13.157597 11.152445 14.567432 42 H 15.833258 14.326297 16.342571 13.964901 17.767361 43 H 14.520538 12.999788 15.046870 12.631861 16.482639 44 H 15.194190 13.721492 16.075311 12.922282 17.426100 45 H 9.192669 7.721915 9.764086 7.429486 11.156819 6 7 8 9 10 6 C 0.000000 7 N 2.471018 0.000000 8 C 7.442099 6.495307 0.000000 9 O 1.213560 2.830125 8.536556 0.000000 10 O 1.383289 3.669008 7.466450 2.263836 0.000000 11 N 8.637879 7.509776 1.388577 9.699935 8.735875 12 N 7.755123 7.117500 1.376004 8.895702 7.569537 13 C 9.424958 11.792732 15.614034 9.109229 8.598623 14 C 10.925639 13.268366 17.118595 10.566199 10.122322 15 C 9.243349 11.656171 14.880812 9.124408 8.241972 16 C 11.427059 13.690406 17.993668 10.916831 10.776727 17 N 11.488639 13.789764 17.422716 11.180995 10.638729 18 C 7.894528 10.318162 13.382584 7.883401 6.826138 19 O 12.480573 14.697329 19.075984 11.932874 11.861977 20 O 10.815059 13.051436 17.599005 10.235309 10.259134 21 O 7.851713 10.257951 12.738176 8.025691 6.652977 22 O 6.848551 9.257179 12.876929 6.700776 5.917591 23 H 4.199006 3.393206 3.856707 5.196697 4.559473 24 H 4.262611 2.671254 3.887260 5.122713 4.880601 25 H 2.728870 3.402993 5.052620 3.939960 2.440625 26 H 2.848131 2.722324 5.052852 3.869966 3.000576 27 H 5.268419 4.545714 2.682982 6.338007 5.286594 28 H 5.198152 5.001052 2.662919 6.381069 4.964702 29 H 2.104097 2.065748 6.302684 2.849638 2.925674 30 H 2.574029 1.018637 7.459999 2.491341 3.930080 31 H 2.711663 1.019584 6.626330 3.012354 3.796002 32 H 1.887889 4.326232 8.425623 2.265644 0.976774 33 H 8.608521 7.247429 1.975967 9.603422 8.859808 34 H 9.411590 8.256446 2.021025 10.473896 9.481652 35 H 8.692572 8.117350 2.082269 9.847824 8.436006 36 H 7.115351 6.706884 2.059367 8.268077 6.826076 37 H 9.159120 11.541259 15.508575 8.804069 8.385252 38 H 8.900278 11.194622 15.262460 8.513334 8.158168 39 H 11.499467 13.892345 17.533584 11.195273 10.638857 40 H 9.870746 12.318442 15.291797 9.809562 8.818378 41 H 9.754523 12.117835 15.169561 9.667628 8.728713 42 H 12.478619 14.769176 18.438074 12.142488 11.646431 43 H 11.145480 13.371325 17.172888 10.790427 10.360231 44 H 11.407320 13.574583 18.335269 10.751324 10.938089 45 H 6.025588 8.450642 11.905956 5.991826 5.018753 11 12 13 14 15 11 N 0.000000 12 N 2.328569 0.000000 13 C 16.937410 15.326606 0.000000 14 C 18.447513 16.800989 1.537183 0.000000 15 C 16.204244 14.492406 1.533718 2.546150 0.000000 16 C 19.315437 17.761124 2.578953 1.536285 3.934124 17 N 18.776044 17.008434 2.462701 1.456774 2.923721 18 C 14.703157 13.006934 2.572888 3.917839 1.503227 19 O 20.408003 18.825203 3.683311 2.423250 4.937876 20 O 18.891617 17.465956 2.806568 2.428420 4.289981 21 O 14.045985 12.285470 3.716230 4.949411 2.410441 22 O 14.200418 12.614849 2.740910 4.261809 2.423760 23 H 4.777333 4.671012 13.059515 14.594610 12.593700 24 H 4.845370 4.681103 13.457086 14.970854 13.057286 25 H 6.313175 5.227328 10.790335 12.317558 10.242018 26 H 6.347022 5.201669 11.264365 12.757068 10.796906 27 H 4.015789 2.747618 13.409500 14.898387 12.762879 28 H 3.961021 2.742442 12.977321 14.486967 12.253435 29 H 7.310516 6.928403 11.190836 12.708917 10.957834 30 H 8.431662 8.117786 11.595859 13.045676 11.588558 31 H 7.702387 7.116810 11.702228 13.153448 11.555807 32 H 9.704606 8.483183 7.676933 9.195181 7.395734 33 H 1.006913 3.167773 17.239148 18.760312 16.582418 34 H 1.007765 2.488111 17.593486 19.090268 16.823208 35 H 2.525926 1.003511 15.983784 17.442464 15.084466 36 H 3.246682 1.001689 14.412632 15.876102 13.565021 37 H 16.802899 15.302979 1.092652 2.162654 2.172816 38 H 16.601692 14.994120 1.096542 2.158018 2.159772 39 H 18.843163 17.205021 2.153251 1.100605 2.783841 40 H 16.588509 14.891695 2.179142 2.829205 1.096132 41 H 16.512115 14.699377 2.170241 2.746034 1.096740 42 H 19.791991 18.015095 3.344501 2.028191 3.863816 43 H 18.538996 16.767339 2.690247 2.031178 3.270173 44 H 19.620581 18.241910 3.757438 3.245664 5.250697 45 H 13.227457 11.648913 3.710451 5.228943 3.228544 16 17 18 19 20 16 C 0.000000 17 N 2.480854 0.000000 18 C 5.149289 4.307390 0.000000 19 O 1.209367 2.827466 6.220476 0.000000 20 O 1.369313 3.667299 5.246576 2.265884 0.000000 21 O 6.270044 5.199085 1.210956 7.315788 6.406061 22 O 5.172166 4.825647 1.389517 6.282815 5.003064 23 H 15.265495 15.131998 11.124690 16.374948 14.668646 24 H 15.589499 15.409603 11.611992 16.640180 15.040805 25 H 13.081207 12.763845 8.760947 14.178805 12.605924 26 H 13.458841 13.083571 9.360514 14.485216 13.042413 27 H 15.721148 15.149206 11.289341 16.759333 15.367460 28 H 15.368104 14.832654 10.752510 16.464266 14.972991 29 H 13.213284 13.356824 9.570978 14.305451 12.513152 30 H 13.360482 13.631919 10.312551 14.350246 12.651584 31 H 13.588943 13.578765 10.236003 14.556371 13.027273 32 H 9.816658 9.734705 6.020876 10.897400 9.295881 33 H 19.563083 19.135444 15.082657 20.655685 19.082924 34 H 19.988103 19.358625 15.327450 21.064767 19.611340 35 H 18.452516 17.618230 13.607587 19.516926 18.192800 36 H 16.851950 16.053389 12.086703 17.905136 16.591670 37 H 2.785179 3.399994 2.863171 3.989620 2.491274 38 H 2.826773 2.752399 2.790367 3.831856 2.995399 39 H 2.102842 2.063930 4.212895 2.860839 2.841098 40 H 4.247702 3.313050 2.097837 5.229551 4.590925 41 H 4.208633 2.532309 2.105204 5.027945 4.846347 42 H 2.603643 1.018578 5.290609 2.522903 3.939536 43 H 2.706711 1.019759 4.449060 2.968156 3.824927 44 H 1.887459 4.349535 6.198999 2.299402 0.970526 45 H 6.142633 5.743938 1.891998 7.254427 5.919552 21 22 23 24 25 21 O 0.000000 22 O 2.268373 0.000000 23 H 10.724678 10.363107 0.000000 24 H 11.287061 10.769631 1.758889 0.000000 25 H 8.335464 8.058563 2.513818 3.077644 0.000000 26 H 9.030890 8.569168 3.076116 2.536847 1.757358 27 H 10.760736 10.684754 3.059665 2.496445 3.136241 28 H 10.133215 10.241552 2.509827 3.064248 2.557763 29 H 9.411936 8.605779 2.561730 3.071430 2.504285 30 H 10.364030 9.167464 4.176774 3.609726 4.158197 31 H 10.186308 9.182004 3.988057 2.945034 3.648165 32 H 5.966584 5.029806 5.513863 5.801948 3.403534 33 H 14.487530 14.499960 4.638522 4.602825 6.485239 34 H 14.642374 14.860867 5.689200 5.591983 7.072491 35 H 12.825874 13.294472 5.576188 5.668533 6.109227 36 H 11.364672 11.712063 4.497121 4.490524 4.579816 37 H 3.981933 2.785247 12.772568 13.258729 10.606237 38 H 3.979737 2.539835 12.689696 12.957445 10.416413 39 H 5.108453 4.764290 15.025780 15.512241 12.768772 40 H 2.644136 3.189408 13.035176 13.621162 10.722468 41 H 2.747235 3.083996 13.082097 13.456195 10.663059 42 H 6.150018 5.824954 16.144821 16.417916 13.781204 43 H 5.391488 4.755338 14.889549 15.055833 12.518801 44 H 7.366463 5.884549 15.319131 15.657596 13.316345 45 H 2.270695 0.976461 9.427707 9.858091 7.103829 26 27 28 29 30 26 H 0.000000 27 H 2.552504 0.000000 28 H 3.071148 1.768411 0.000000 29 H 3.054207 4.721520 4.398789 0.000000 30 H 3.629420 5.562179 5.942419 2.368395 0.000000 31 H 2.497725 4.423338 5.171686 2.916766 1.625513 32 H 3.856624 6.199177 5.902734 3.688346 4.413287 33 H 6.449392 4.292197 4.361087 7.140108 8.118509 34 H 6.973360 4.512967 4.658813 8.188698 9.199547 35 H 6.157884 3.728815 3.597637 7.867405 9.115652 36 H 4.532081 2.238904 2.252049 6.517883 7.711994 37 H 11.186659 13.370375 12.856229 10.822453 11.290067 38 H 10.738275 12.956109 12.655899 10.763799 10.975980 39 H 13.333007 15.409946 14.886461 13.192363 13.685774 40 H 11.416921 13.295257 12.659213 11.468135 12.266368 41 H 11.105359 13.006114 12.583360 11.537490 12.098220 42 H 14.092305 16.161151 15.849584 14.348829 14.591191 43 H 12.708527 14.817446 14.614959 13.083765 13.201989 44 H 13.712105 16.083611 15.724761 13.091870 13.117666 45 H 7.658439 9.737475 9.267937 7.750237 8.423163 31 32 33 34 35 31 H 0.000000 32 H 4.390067 0.000000 33 H 7.494083 9.835542 0.000000 34 H 8.359597 10.440553 1.658134 0.000000 35 H 8.116723 9.333433 3.496355 2.391998 0.000000 36 H 6.640082 7.707023 4.001149 3.472491 1.712207 37 H 11.539413 7.460789 17.065282 17.505741 15.980130 38 H 11.041075 7.214096 16.874493 17.244362 15.687697 39 H 13.832207 9.735663 19.178078 19.498080 17.813931 40 H 12.279610 8.010885 16.991077 17.218796 15.443514 41 H 11.935267 7.905693 16.927842 17.079656 15.264230 42 H 14.553353 10.736775 20.153589 20.370986 18.618112 43 H 13.102628 9.448934 18.877519 19.105349 17.403754 44 H 13.554272 9.971152 19.778609 20.351566 18.989932 45 H 8.391124 4.168432 13.532873 13.889882 12.331435 36 37 38 39 40 36 H 0.000000 37 H 14.421596 0.000000 38 H 14.073325 1.754005 0.000000 39 H 16.291179 2.482739 3.056410 0.000000 40 H 13.981194 2.519195 3.075607 2.619914 0.000000 41 H 13.746434 3.077457 2.541608 3.078452 1.750541 42 H 17.057533 4.165817 3.663326 2.354462 4.095917 43 H 15.805773 3.679545 2.553459 2.916307 3.918522 44 H 17.376926 3.441478 3.844747 3.616994 5.545113 45 H 10.751966 3.694354 3.488552 5.693431 3.889022 41 42 43 44 45 41 H 0.000000 42 H 3.464260 0.000000 43 H 2.802850 1.622584 0.000000 44 H 5.763733 4.458012 4.439861 0.000000 45 H 3.812014 6.751872 5.648988 6.781371 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.154262 0.777866 -0.204149 2 6 0 4.652885 0.780864 0.115588 3 6 0 6.827856 -0.551954 0.150827 4 6 0 3.968542 2.119374 -0.203353 5 7 0 8.228213 -0.501058 -0.208060 6 6 0 2.441756 2.083726 -0.061423 7 7 0 4.548076 3.209596 0.572426 8 6 0 8.942066 -1.539415 -0.000946 9 8 0 1.758837 3.071542 0.113415 10 8 0 1.867573 0.836775 -0.231467 11 7 0 10.267341 -1.556068 -0.415093 12 7 0 8.507090 -2.705201 0.586528 13 6 0 -6.633083 -0.457235 -0.205105 14 6 0 -8.150418 -0.594279 -0.000549 15 6 0 -5.933926 -1.821461 -0.253662 16 6 0 -8.906229 0.743225 0.001535 17 7 0 -8.439298 -1.384522 1.188675 18 6 0 -4.433857 -1.785332 -0.344102 19 8 0 -9.967990 0.908499 0.556438 20 8 0 -8.339737 1.685934 -0.814190 21 8 0 -3.727266 -2.750635 -0.532073 22 8 0 -3.892960 -0.516417 -0.176636 23 1 0 6.304161 0.969311 -1.274500 24 1 0 6.656851 1.587303 0.334035 25 1 0 4.145533 -0.013690 -0.441845 26 1 0 4.499432 0.556887 1.182195 27 1 0 6.696214 -0.741961 1.231372 28 1 0 6.310727 -1.373684 -0.374743 29 1 0 4.147593 2.351902 -1.263681 30 1 0 4.030024 4.062909 0.369697 31 1 0 4.398682 3.023256 1.563643 32 1 0 0.906177 0.989086 -0.150197 33 1 0 10.602012 -0.615177 -0.543910 34 1 0 10.881444 -2.073757 0.193566 35 1 0 9.031101 -3.557189 0.505519 36 1 0 7.550177 -2.780341 0.872976 37 1 0 -6.438262 0.105839 -1.121009 38 1 0 -6.215706 0.134144 0.618590 39 1 0 -8.566160 -1.145797 -0.857473 40 1 0 -6.284653 -2.408646 -1.110232 41 1 0 -6.189179 -2.407254 0.637703 42 1 0 -9.449493 -1.444511 1.304467 43 1 0 -8.100121 -0.883165 2.009351 44 1 0 -8.935680 2.451812 -0.799943 45 1 0 -2.927611 -0.644369 -0.248788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4738230 0.0345786 0.0325553 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1557.6881867425 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.13161637 A.U. after 12 cycles Convg = 0.7929D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018832106 RMS 0.002608520 Step number 10 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 2.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00178 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00255 0.00301 0.00318 0.00741 0.00743 Eigenvalues --- 0.01353 0.01398 0.01457 0.01763 0.01934 Eigenvalues --- 0.02249 0.02382 0.02496 0.03023 0.03243 Eigenvalues --- 0.03265 0.03368 0.03387 0.03437 0.03525 Eigenvalues --- 0.03566 0.03912 0.03954 0.03963 0.03978 Eigenvalues --- 0.04099 0.04208 0.04615 0.04630 0.04718 Eigenvalues --- 0.04740 0.04768 0.04986 0.05078 0.05218 Eigenvalues --- 0.05305 0.05810 0.06154 0.06955 0.07077 Eigenvalues --- 0.08188 0.08255 0.08375 0.10225 0.11447 Eigenvalues --- 0.12100 0.12165 0.12248 0.13262 0.13492 Eigenvalues --- 0.13848 0.15738 0.15789 0.15887 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16015 0.16077 Eigenvalues --- 0.16548 0.16910 0.18194 0.18236 0.19134 Eigenvalues --- 0.19256 0.19534 0.21747 0.21915 0.21945 Eigenvalues --- 0.21986 0.22229 0.24044 0.24842 0.24963 Eigenvalues --- 0.24997 0.25032 0.25197 0.25513 0.26141 Eigenvalues --- 0.27204 0.27266 0.27432 0.27504 0.27986 Eigenvalues --- 0.28660 0.34234 0.34255 0.34290 0.34299 Eigenvalues --- 0.34349 0.34355 0.34391 0.34399 0.34411 Eigenvalues --- 0.34414 0.34420 0.34489 0.35553 0.36051 Eigenvalues --- 0.36897 0.37572 0.38136 0.43974 0.43986 Eigenvalues --- 0.44004 0.44018 0.46863 0.49960 0.56706 Eigenvalues --- 0.61096 0.61120 0.62193 0.63315 0.69960 Eigenvalues --- 0.72591 0.76048 0.77598 0.83551 0.91899 Eigenvalues --- 0.92201 0.93922 0.94338 1.014961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.373 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.11520180 RMS(Int)= 0.00366742 Iteration 2 RMS(Cart)= 0.00624278 RMS(Int)= 0.00124105 Iteration 3 RMS(Cart)= 0.00003250 RMS(Int)= 0.00124080 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00124080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90082 -0.00098 0.00000 -0.00684 -0.00684 2.89398 R2 2.89576 -0.00021 0.00000 -0.00059 -0.00059 2.89517 R3 2.07420 0.00021 0.00000 0.00114 0.00114 2.07534 R4 2.06787 -0.00021 0.00000 0.00001 0.00001 2.06788 R5 2.90407 0.00037 0.00000 0.00180 0.00180 2.90587 R6 2.06962 0.00005 0.00000 0.00074 0.00074 2.07036 R7 2.07987 0.00044 0.00000 0.00166 0.00166 2.08153 R8 2.73351 0.00427 0.00000 0.00646 0.00646 2.73996 R9 2.08813 0.00157 0.00000 0.00564 0.00564 2.09378 R10 2.08632 0.00231 0.00000 0.00973 0.00973 2.09605 R11 2.89843 0.00064 0.00000 -0.00769 -0.00769 2.89074 R12 2.75555 0.00313 0.00000 0.00618 0.00618 2.76173 R13 2.07906 0.00068 0.00000 0.00392 0.00392 2.08299 R14 2.41314 0.01091 0.00000 0.01528 0.01528 2.42842 R15 2.29330 -0.00331 0.00000 -0.00489 -0.00489 2.28840 R16 2.61404 -0.01799 0.00000 -0.03996 -0.03996 2.57408 R17 1.92494 0.00051 0.00000 0.00180 0.00180 1.92675 R18 1.92674 0.00073 0.00000 0.00261 0.00261 1.92935 R19 2.62403 0.00973 0.00000 0.04280 0.04280 2.66683 R20 2.60027 0.00588 0.00000 0.00761 0.00761 2.60788 R21 1.84584 -0.00079 0.00000 -0.01049 -0.01048 1.83535 R22 9.48407 0.00019 0.00000 -0.02282 -0.02283 9.46124 R23 1.90279 0.00615 0.00000 0.02348 0.02348 1.92627 R24 1.90440 0.00655 0.00000 0.02785 0.02785 1.93225 R25 1.89636 0.00402 0.00000 0.00830 0.00830 1.90466 R26 1.89292 0.00373 0.00000 0.00866 0.00866 1.90158 R27 2.90485 0.00072 0.00000 0.00246 0.00246 2.90732 R28 2.89831 -0.00001 0.00000 -0.00252 -0.00252 2.89578 R29 2.06481 0.00012 0.00000 0.00033 0.00033 2.06514 R30 2.07216 0.00031 0.00000 0.00114 0.00114 2.07331 R31 2.90316 -0.00030 0.00000 -0.01037 -0.01037 2.89278 R32 2.75290 0.00390 0.00000 0.00654 0.00654 2.75945 R33 2.07984 0.00059 0.00000 0.00235 0.00235 2.08219 R34 2.84069 0.00489 0.00000 0.01606 0.01606 2.85675 R35 2.07139 0.00055 0.00000 0.00195 0.00195 2.07334 R36 2.07254 -0.00060 0.00000 -0.00033 -0.00033 2.07221 R37 2.28537 0.00168 0.00000 0.00420 0.00420 2.28958 R38 2.58763 -0.01078 0.00000 -0.02967 -0.02967 2.55796 R39 1.92483 0.00043 0.00000 0.00151 0.00151 1.92634 R40 1.92707 0.00080 0.00000 0.00266 0.00266 1.92972 R41 2.28838 -0.00301 0.00000 -0.00506 -0.00506 2.28331 R42 2.62581 -0.01883 0.00000 -0.04174 -0.04174 2.58406 R43 1.83403 0.00554 0.00000 0.00362 0.00362 1.83765 R44 9.50496 0.00004 0.00000 -0.02403 -0.02402 9.48094 R45 1.84524 -0.00102 0.00000 -0.01111 -0.01112 1.83413 A1 1.96425 0.00040 0.00000 0.00576 0.00575 1.96999 A2 1.91383 0.00034 0.00000 0.00277 0.00278 1.91661 A3 1.92339 -0.00023 0.00000 -0.00028 -0.00030 1.92309 A4 1.89360 -0.00050 0.00000 -0.00438 -0.00439 1.88921 A5 1.90298 0.00015 0.00000 0.00235 0.00234 1.90531 A6 1.86279 -0.00020 0.00000 -0.00696 -0.00696 1.85583 A7 1.97579 -0.00019 0.00000 -0.00549 -0.00549 1.97030 A8 1.92374 -0.00016 0.00000 -0.00182 -0.00182 1.92191 A9 1.91540 0.00029 0.00000 0.00490 0.00491 1.92031 A10 1.89649 0.00014 0.00000 0.00107 0.00106 1.89755 A11 1.89261 0.00019 0.00000 0.00441 0.00442 1.89702 A12 1.85566 -0.00027 0.00000 -0.00287 -0.00287 1.85279 A13 1.91510 0.00208 0.00000 0.01642 0.01641 1.93151 A14 1.90010 -0.00138 0.00000 -0.00758 -0.00764 1.89246 A15 1.90683 -0.00132 0.00000 -0.00871 -0.00880 1.89803 A16 1.94335 0.00002 0.00000 0.00112 0.00114 1.94450 A17 1.94071 0.00029 0.00000 0.00644 0.00646 1.94717 A18 1.85639 0.00016 0.00000 -0.00903 -0.00912 1.84727 A19 1.98650 0.00008 0.00000 -0.00161 -0.00164 1.98486 A20 1.94315 0.00004 0.00000 -0.00005 -0.00005 1.94309 A21 1.88771 0.00014 0.00000 -0.00538 -0.00540 1.88231 A22 1.94311 0.00030 0.00000 0.00943 0.00943 1.95254 A23 1.82978 -0.00064 0.00000 -0.00722 -0.00725 1.82253 A24 1.86507 0.00003 0.00000 0.00423 0.00424 1.86931 A25 2.06273 0.00414 0.00000 0.00967 0.00967 2.07240 A26 2.15866 0.00221 0.00000 0.02132 0.02118 2.17984 A27 2.00729 -0.00370 0.00000 -0.02867 -0.02882 1.97848 A28 2.11517 0.00157 0.00000 0.00928 0.00913 2.12429 A29 1.89474 0.00058 0.00000 0.00754 0.00754 1.90228 A30 1.89900 0.00083 0.00000 0.00250 0.00250 1.90150 A31 1.84633 -0.00069 0.00000 -0.00958 -0.00958 1.83675 A32 2.08853 -0.00056 0.00000 0.00248 0.00242 2.09095 A33 2.19130 0.00664 0.00000 0.03471 0.03465 2.22595 A34 2.00301 -0.00608 0.00000 -0.03670 -0.03675 1.96625 A35 1.83150 -0.00011 0.00000 0.00752 0.00765 1.83915 A36 2.29569 0.00009 0.00000 0.00858 0.00845 2.30413 A37 0.46437 0.00020 0.00000 0.00058 0.00064 0.46501 A38 1.92215 0.00053 0.00000 0.03306 0.03285 1.95500 A39 1.99064 0.00043 0.00000 -0.00454 -0.00475 1.98589 A40 1.93344 0.00062 0.00000 0.01176 0.01142 1.94486 A41 2.11737 -0.00074 0.00000 -0.03984 -0.04931 2.06807 A42 2.08017 0.00025 0.00000 -0.01235 -0.02183 2.05834 A43 2.04680 -0.00041 0.00000 -0.01588 -0.02697 2.01983 A44 1.95507 -0.00118 0.00000 -0.01094 -0.01096 1.94411 A45 1.91080 0.00022 0.00000 0.00058 0.00052 1.91131 A46 1.90058 0.00058 0.00000 0.00755 0.00758 1.90816 A47 1.92897 0.00002 0.00000 -0.00369 -0.00373 1.92524 A48 1.90708 0.00098 0.00000 0.01095 0.01098 1.91806 A49 1.85863 -0.00058 0.00000 -0.00386 -0.00385 1.85478 A50 1.99126 -0.00177 0.00000 -0.02170 -0.02172 1.96954 A51 1.93129 0.00160 0.00000 0.00604 0.00606 1.93735 A52 1.89012 0.00031 0.00000 0.00118 0.00102 1.89115 A53 1.95369 0.00030 0.00000 0.00919 0.00920 1.96289 A54 1.82501 -0.00023 0.00000 -0.00429 -0.00441 1.82060 A55 1.86383 -0.00024 0.00000 0.01093 0.01090 1.87473 A56 2.02131 0.00206 0.00000 0.01557 0.01552 2.03683 A57 1.93411 0.00002 0.00000 -0.00241 -0.00239 1.93171 A58 1.92119 -0.00056 0.00000 -0.00186 -0.00197 1.91922 A59 1.85997 -0.00108 0.00000 -0.00748 -0.00746 1.85250 A60 1.86919 -0.00023 0.00000 0.00480 0.00474 1.87392 A61 1.84889 -0.00043 0.00000 -0.01081 -0.01082 1.83807 A62 2.15499 0.00233 0.00000 0.02980 0.02754 2.18253 A63 1.97690 0.00067 0.00000 -0.00126 -0.00353 1.97337 A64 2.14416 -0.00252 0.00000 -0.01462 -0.01689 2.12728 A65 1.89802 0.00050 0.00000 0.00865 0.00865 1.90667 A66 1.90109 0.00061 0.00000 0.00024 0.00024 1.90132 A67 1.84142 -0.00064 0.00000 -0.00837 -0.00837 1.83306 A68 2.18029 0.00095 0.00000 0.00701 0.00701 2.18730 A69 1.98575 -0.00180 0.00000 -0.01470 -0.01471 1.97105 A70 2.11709 0.00085 0.00000 0.00765 0.00765 2.12474 A71 1.85512 -0.00061 0.00000 -0.01556 -0.01556 1.83956 A72 2.27233 -0.00037 0.00000 0.01182 0.01175 2.28408 A73 1.82996 -0.00052 0.00000 0.01098 0.01104 1.84100 A74 0.44253 0.00015 0.00000 0.00116 0.00120 0.44373 A75 2.67256 -0.00022 0.00000 -0.00048 -0.00054 2.67202 A76 2.70372 -0.00013 0.00000 -0.00128 -0.00131 2.70240 D1 3.11754 0.00029 0.00000 0.00600 0.00599 3.12353 D2 -1.03752 0.00023 0.00000 0.00220 0.00220 -1.03532 D3 1.00049 -0.00003 0.00000 0.00055 0.00054 1.00104 D4 -1.05620 0.00016 0.00000 0.00618 0.00618 -1.05002 D5 1.07192 0.00010 0.00000 0.00239 0.00239 1.07431 D6 3.10994 -0.00016 0.00000 0.00073 0.00074 3.11067 D7 0.98936 -0.00001 0.00000 -0.00081 -0.00081 0.98855 D8 3.11748 -0.00007 0.00000 -0.00460 -0.00460 3.11288 D9 -1.12769 -0.00033 0.00000 -0.00626 -0.00626 -1.13395 D10 3.11427 0.00025 0.00000 0.00309 0.00308 3.11735 D11 -1.03811 0.00070 0.00000 0.00995 0.00991 -1.02820 D12 0.98242 -0.00060 0.00000 -0.00977 -0.00974 0.97268 D13 0.99327 -0.00010 0.00000 -0.00109 -0.00109 0.99218 D14 3.12408 0.00036 0.00000 0.00577 0.00574 3.12982 D15 -1.13858 -0.00094 0.00000 -0.01395 -0.01391 -1.15248 D16 -1.02921 0.00033 0.00000 0.00830 0.00830 -1.02091 D17 1.10160 0.00079 0.00000 0.01516 0.01512 1.11672 D18 3.12213 -0.00051 0.00000 -0.00457 -0.00452 3.11761 D19 3.01145 -0.00067 0.00000 -0.01598 -0.01597 2.99548 D20 -1.05832 -0.00016 0.00000 -0.00445 -0.00445 -1.06277 D21 0.98574 -0.00002 0.00000 -0.00261 -0.00261 0.98313 D22 0.86816 -0.00044 0.00000 -0.01070 -0.01070 0.85746 D23 3.08158 0.00007 0.00000 0.00082 0.00082 3.08240 D24 -1.15755 0.00021 0.00000 0.00267 0.00267 -1.15489 D25 -1.14190 -0.00029 0.00000 -0.01022 -0.01021 -1.15211 D26 1.07152 0.00022 0.00000 0.00131 0.00130 1.07283 D27 3.11558 0.00035 0.00000 0.00315 0.00315 3.11873 D28 -3.12175 0.00014 0.00000 0.02890 0.02887 -3.09288 D29 1.05663 0.00047 0.00000 0.02674 0.02670 1.08333 D30 -1.01022 0.00007 0.00000 0.03313 0.03320 -0.97703 D31 2.75720 -0.00126 0.00000 -0.08596 -0.08602 2.67119 D32 -0.45278 0.00014 0.00000 -0.05373 -0.05368 -0.50646 D33 0.54376 -0.00163 0.00000 -0.09254 -0.09261 0.45116 D34 -2.66622 -0.00024 0.00000 -0.06031 -0.06027 -2.72649 D35 -1.46664 -0.00146 0.00000 -0.09799 -0.09802 -1.56466 D36 1.60657 -0.00006 0.00000 -0.06576 -0.06569 1.54088 D37 -3.08487 0.00008 0.00000 0.00542 0.00541 -3.07947 D38 -1.08338 0.00000 0.00000 -0.00059 -0.00060 -1.08397 D39 -0.84794 0.00046 0.00000 0.01081 0.01081 -0.83713 D40 1.15356 0.00039 0.00000 0.00481 0.00480 1.15837 D41 1.14054 -0.00012 0.00000 0.00938 0.00940 1.14994 D42 -3.14115 -0.00020 0.00000 0.00338 0.00340 -3.13775 D43 3.06698 -0.00077 0.00000 -0.01556 -0.01532 3.05166 D44 -0.04461 -0.00069 0.00000 -0.03604 -0.03627 -0.08088 D45 -3.10032 -0.00033 0.00000 0.01804 0.01817 -3.08215 D46 -3.08548 -0.00042 0.00000 -0.00207 -0.00204 -3.08752 D47 -0.02525 0.00106 0.00000 0.04996 0.04993 0.02469 D48 -0.01041 0.00097 0.00000 0.02985 0.02972 0.01931 D49 0.35459 -0.00255 0.00000 -0.14428 -0.14422 0.21037 D50 2.54092 -0.00097 0.00000 -0.10541 -0.10510 2.43581 D51 -2.81389 -0.00242 0.00000 -0.12481 -0.12511 -2.93900 D52 -0.62756 -0.00084 0.00000 -0.08594 -0.08599 -0.71355 D53 2.85630 -0.00152 0.00000 -0.12047 -0.11788 2.73841 D54 0.01856 0.00199 0.00000 0.14154 0.13904 0.15760 D55 -0.25658 -0.00152 0.00000 -0.14059 -0.13809 -0.39467 D56 -3.09432 0.00199 0.00000 0.12142 0.11884 -2.97549 D57 3.11474 0.00017 0.00000 0.03250 0.03239 -3.13605 D58 -0.00205 0.00001 0.00000 -0.00134 -0.00132 -0.00337 D59 -0.02079 0.00018 0.00000 0.05086 0.05089 0.03010 D60 0.01123 -0.00002 0.00000 0.00736 0.00731 0.01854 D61 -3.10286 0.00139 0.00000 0.03680 0.03678 -3.06608 D62 0.95861 0.00106 0.00000 0.03680 0.03680 0.99541 D63 -1.07871 0.00027 0.00000 0.01954 0.01954 -1.05917 D64 -0.95670 0.00076 0.00000 0.02501 0.02501 -0.93170 D65 3.10477 0.00043 0.00000 0.02501 0.02502 3.12979 D66 1.06745 -0.00035 0.00000 0.00775 0.00776 1.07521 D67 1.06896 0.00052 0.00000 0.02496 0.02495 1.09391 D68 -1.15275 0.00019 0.00000 0.02496 0.02497 -1.12779 D69 3.09311 -0.00060 0.00000 0.00770 0.00771 3.10082 D70 -3.06198 -0.00066 0.00000 -0.01645 -0.01643 -3.07841 D71 1.10031 -0.00076 0.00000 -0.01609 -0.01607 1.08424 D72 -0.93909 0.00009 0.00000 -0.00023 -0.00021 -0.93931 D73 1.08536 -0.00013 0.00000 -0.00690 -0.00692 1.07844 D74 -1.03554 -0.00023 0.00000 -0.00654 -0.00655 -1.04209 D75 -3.07494 0.00063 0.00000 0.00932 0.00930 -3.06564 D76 -0.95438 -0.00003 0.00000 -0.00660 -0.00660 -0.96098 D77 -3.07528 -0.00013 0.00000 -0.00624 -0.00624 -3.08151 D78 1.16851 0.00073 0.00000 0.00962 0.00962 1.17812 D79 -2.70590 0.00221 0.00000 0.12997 0.13045 -2.57545 D80 0.56065 -0.00177 0.00000 0.00992 0.00954 0.57019 D81 -0.49580 0.00320 0.00000 0.12806 0.12849 -0.36731 D82 2.77076 -0.00078 0.00000 0.00801 0.00758 2.77833 D83 1.51552 0.00292 0.00000 0.14289 0.14327 1.65878 D84 -1.50111 -0.00106 0.00000 0.02284 0.02236 -1.47876 D85 3.12631 -0.00076 0.00000 -0.00987 -0.00989 3.11642 D86 1.12776 -0.00059 0.00000 -0.00469 -0.00471 1.12305 D87 0.88408 0.00007 0.00000 0.00700 0.00702 0.89109 D88 -1.11447 0.00024 0.00000 0.01217 0.01219 -1.10227 D89 -1.10339 0.00033 0.00000 0.00117 0.00116 -1.10223 D90 -3.10193 0.00050 0.00000 0.00634 0.00634 -3.09559 D91 -2.99956 0.00010 0.00000 0.04381 0.04385 -2.95570 D92 0.15308 0.00028 0.00000 0.04778 0.04782 0.20090 D93 -0.83949 0.00068 0.00000 0.04544 0.04543 -0.79405 D94 2.31315 0.00086 0.00000 0.04941 0.04940 2.36255 D95 1.13320 -0.00041 0.00000 0.03185 0.03181 1.16501 D96 -1.99735 -0.00023 0.00000 0.03581 0.03578 -1.96157 D97 3.05308 0.00206 0.00000 0.05948 0.05815 3.11124 D98 0.03557 -0.00228 0.00000 -0.06335 -0.06202 -0.02645 D99 3.11739 -0.00010 0.00000 -0.00256 -0.00262 3.11477 D100 3.13101 -0.00008 0.00000 0.01136 0.01141 -3.14077 D101 -0.01361 0.00007 0.00000 0.00124 0.00119 -0.01242 D102 0.00001 0.00009 0.00000 0.01516 0.01521 0.01523 D103 0.04174 0.00003 0.00000 0.03848 0.03851 0.08025 D104 0.01100 -0.00002 0.00000 0.00721 0.00716 0.01816 D105 -3.11958 0.00005 0.00000 0.02305 0.02295 -3.09663 D106 -0.00228 0.00001 0.00000 -0.00148 -0.00147 -0.00375 Item Value Threshold Converged? Maximum Force 0.018832 0.002500 NO RMS Force 0.002609 0.001667 NO Maximum Displacement 0.607164 0.010000 NO RMS Displacement 0.118252 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531428 0.000000 3 C 1.532057 2.552711 0.000000 4 C 2.557695 1.537722 3.927336 0.000000 5 N 2.453065 3.824024 1.449926 5.010751 0.000000 6 C 3.926489 2.568544 5.118046 1.529713 6.344477 7 N 3.012859 2.476964 4.419055 1.461446 5.295444 8 C 3.654514 4.897035 2.354886 6.194937 1.285064 9 O 4.961044 3.678766 6.221358 2.434330 7.404815 10 O 4.235548 2.773901 5.133462 2.418212 6.467149 11 N 4.776657 6.143381 3.663168 7.330725 2.333590 12 N 4.341458 5.285425 2.830208 6.735529 2.391003 13 C 12.756427 11.289431 13.376348 10.858555 14.764305 14 C 14.284155 12.810868 14.891061 12.372315 16.284650 15 C 12.261587 10.826762 12.725316 10.598043 14.110016 16 C 14.972092 13.492230 15.700950 12.896603 17.085407 17 N 14.734637 13.243237 15.250506 12.905097 16.670469 18 C 10.786486 9.368395 11.225639 9.207658 12.605489 19 O 15.996124 14.501280 16.732689 13.884896 18.129067 20 O 14.446894 12.996675 15.268801 12.293985 16.618872 21 O 10.394942 9.040678 10.690696 9.066817 12.046418 22 O 10.038171 8.577379 10.629340 8.245679 12.019837 23 H 1.098224 2.165993 2.146336 2.806570 2.661083 24 H 1.094272 2.167761 2.155333 2.783379 2.686619 25 H 2.167889 1.095589 2.799579 2.155549 4.127508 26 H 2.171143 1.101497 2.785334 2.159518 4.132440 27 H 2.155947 2.775341 1.107979 4.200071 2.121989 28 H 2.160993 2.755800 1.109183 4.200251 2.124802 29 H 2.748984 2.149093 4.185581 1.102269 5.090444 30 H 3.953461 3.357463 5.403394 2.035995 6.240878 31 H 3.355941 2.687640 4.555291 2.036459 5.514578 32 H 5.199415 3.724514 6.086027 3.229633 7.432713 33 H 4.729953 6.201676 3.893267 7.229222 2.447441 34 H 5.566856 6.885208 4.363358 8.120233 3.125692 35 H 5.281449 6.217612 3.781047 7.673329 3.236242 36 H 4.043879 4.731056 2.523984 6.241557 2.641843 37 H 12.556231 11.120410 13.249708 10.604369 14.603885 38 H 12.335847 10.837828 13.002890 10.351751 14.409530 39 H 14.757217 13.317185 15.325485 12.921706 16.696142 40 H 12.771970 11.384940 13.190450 11.202446 14.542024 41 H 12.677497 11.231098 13.062857 11.085121 14.467170 42 H 15.751330 14.258226 16.269099 13.904952 17.689467 43 H 14.453009 12.941284 14.999434 12.568122 16.433141 44 H 15.085714 13.639661 15.965141 12.859600 17.306115 45 H 9.102437 7.653559 9.670986 7.385216 11.058370 6 7 8 9 10 6 C 0.000000 7 N 2.478214 0.000000 8 C 7.454334 6.520772 0.000000 9 O 1.210970 2.838536 8.548136 0.000000 10 O 1.362145 3.652571 7.442164 2.248571 0.000000 11 N 8.667450 7.553220 1.411226 9.734851 8.723283 12 N 7.819006 7.187430 1.380030 8.948514 7.609739 13 C 9.389803 11.790111 15.508425 9.088921 8.573632 14 C 10.892551 13.271198 17.013353 10.546841 10.099258 15 C 9.202443 11.636611 14.755210 9.093190 8.217179 16 C 11.388025 13.698797 17.891361 10.898277 10.740563 17 N 11.433815 13.768416 17.342190 11.115123 10.613122 18 C 7.859082 10.299397 13.246830 7.862081 6.804181 19 O 12.364551 14.623494 18.939589 11.819813 11.764961 20 O 10.797375 13.086862 17.482793 10.261339 10.225220 21 O 7.833174 10.245724 12.597420 8.019920 6.650929 22 O 6.823291 9.256973 12.765245 6.693867 5.899591 23 H 4.181690 3.387579 3.871835 5.201969 4.484730 24 H 4.252705 2.663340 3.920513 5.114538 4.837930 25 H 2.722194 3.407517 5.062613 3.929534 2.394870 26 H 2.853543 2.729963 5.079950 3.841023 3.008355 27 H 5.263808 4.543961 2.712401 6.312397 5.270922 28 H 5.182961 4.997223 2.676042 6.361531 4.917088 29 H 2.096428 2.073247 6.305946 2.889350 2.849464 30 H 2.587733 1.019591 7.485973 2.520460 3.919171 31 H 2.726129 1.020966 6.661467 2.996564 3.810344 32 H 1.870900 4.324051 8.391026 2.258299 0.971226 33 H 8.648791 7.317356 2.027060 9.657313 8.848018 34 H 9.437904 8.277157 2.049611 10.496022 9.481921 35 H 8.728984 8.171426 2.060917 9.877564 8.445776 36 H 7.189501 6.807086 2.053811 8.330562 6.871482 37 H 9.147012 11.560207 15.391025 8.827521 8.368255 38 H 8.852832 11.187291 15.190771 8.464770 8.130988 39 H 11.473043 13.896005 17.392200 11.196106 10.613371 40 H 9.852955 12.314596 15.147765 9.813825 8.808337 41 H 9.700460 12.086222 15.062423 9.605594 8.703678 42 H 12.426774 14.751980 18.357664 12.080741 11.622666 43 H 11.083357 13.347629 17.130652 10.701565 10.337828 44 H 11.361512 13.585030 18.205679 10.747829 10.877000 45 H 6.004323 8.449603 11.798338 5.988050 5.006671 11 12 13 14 15 11 N 0.000000 12 N 2.323046 0.000000 13 C 16.837133 15.274412 0.000000 14 C 18.347371 16.747529 1.538487 0.000000 15 C 16.085152 14.415436 1.532383 2.536681 0.000000 16 C 19.215996 17.715526 2.557157 1.530796 3.909655 17 N 18.705108 16.983062 2.471754 1.460236 2.940312 18 C 14.574329 12.918613 2.591402 3.927563 1.511725 19 O 20.276750 18.751971 3.652702 2.437529 4.926165 20 O 18.774945 17.403773 2.766910 2.408167 4.237527 21 O 13.911138 12.188439 3.728572 4.950644 2.420218 22 O 14.097579 12.552398 2.747955 4.265474 2.401274 23 H 4.808537 4.723217 12.933676 14.470920 12.463636 24 H 4.897632 4.750382 13.396252 14.914645 12.979415 25 H 6.342432 5.286469 10.685799 12.213777 10.130328 26 H 6.395881 5.278280 11.235209 12.729956 10.746123 27 H 4.067090 2.827503 13.348183 14.839302 12.677720 28 H 3.995047 2.805439 12.845285 14.354536 12.109440 29 H 7.328847 6.976320 11.101187 12.622722 10.868175 30 H 8.474455 8.188287 11.609214 13.064761 11.587201 31 H 7.757245 7.197776 11.736764 13.193614 11.565533 32 H 9.682667 8.509006 7.655673 9.175854 7.371792 33 H 1.019337 3.205929 17.144736 18.668210 16.469034 34 H 1.022501 2.498507 17.524945 19.022608 16.736282 35 H 2.476355 1.007902 15.895307 17.353521 14.972909 36 H 3.241365 1.006272 14.349481 15.811568 13.470895 37 H 16.687055 15.236801 1.092826 2.164308 2.169073 38 H 16.537804 14.982425 1.097147 2.165201 2.167091 39 H 18.704118 17.108945 2.156070 1.101849 2.764623 40 H 16.448012 14.789621 2.177014 2.808133 1.097164 41 H 16.414669 14.642302 2.167502 2.731574 1.096565 42 H 19.720878 17.988974 3.356213 2.037805 3.878781 43 H 18.508538 16.787381 2.698980 2.035423 3.299722 44 H 19.490412 18.169123 3.708582 3.223872 5.196084 45 H 13.128643 11.592350 3.711350 5.227870 3.213471 16 17 18 19 20 16 C 0.000000 17 N 2.486759 0.000000 18 C 5.145615 4.336494 0.000000 19 O 1.211591 2.839074 6.213156 0.000000 20 O 1.353614 3.656985 5.217960 2.243379 0.000000 21 O 6.256313 5.234582 1.208277 7.311105 6.358544 22 O 5.173009 4.821689 1.367428 6.248248 5.004469 23 H 15.129477 15.016878 10.990693 16.187340 14.528754 24 H 15.536763 15.351156 11.528967 16.525469 14.996048 25 H 12.970007 12.664206 8.644731 14.017447 12.493512 26 H 13.441704 13.048048 9.305706 14.405527 13.037369 27 H 15.672636 15.099424 11.194731 16.663941 15.317268 28 H 15.231354 14.720570 10.599728 16.291320 14.823366 29 H 13.112064 13.261743 9.482859 14.137109 12.421799 30 H 13.383223 13.618529 10.314781 14.282402 12.708881 31 H 13.644548 13.590354 10.245832 14.526617 13.114673 32 H 9.786836 9.706821 6.001589 10.803588 9.273776 33 H 19.471147 19.076013 14.959779 20.530117 18.972263 34 H 19.922450 19.320652 15.229662 20.967478 19.527337 35 H 18.368810 17.574056 13.483007 19.416189 18.080272 36 H 16.800570 16.018847 11.980295 17.828857 16.523869 37 H 2.748938 3.408394 2.877282 3.951117 2.430251 38 H 2.819769 2.756964 2.823977 3.772476 2.983453 39 H 2.095558 2.075913 4.205726 2.924850 2.809234 40 H 4.205625 3.325209 2.100297 5.228065 4.515183 41 H 4.193224 2.544155 2.115996 5.023108 4.805957 42 H 2.624097 1.019376 5.317781 2.574281 3.942368 43 H 2.710779 1.021165 4.496729 2.928882 3.818780 44 H 1.864664 4.329334 6.162665 2.253794 0.972441 45 H 6.133754 5.744988 1.876278 7.211189 5.904369 21 22 23 24 25 21 O 0.000000 22 O 2.251241 0.000000 23 H 10.599732 10.243243 0.000000 24 H 11.207297 10.705336 1.754813 0.000000 25 H 8.231082 7.952016 2.512756 3.074172 0.000000 26 H 8.980959 8.530863 3.078711 2.540320 1.756483 27 H 10.664676 10.609417 3.056325 2.498985 3.127634 28 H 9.983797 10.104346 2.506902 3.065120 2.547040 29 H 9.338735 8.528503 2.544204 3.057422 2.501659 30 H 10.374147 9.188258 4.174438 3.602729 4.167916 31 H 10.199415 9.212706 3.987861 2.943854 3.655604 32 H 5.966044 5.017096 5.437406 5.763179 3.344910 33 H 14.357094 14.405845 4.655854 4.686666 6.517921 34 H 14.540420 14.784811 5.716385 5.619492 7.108109 35 H 12.690603 13.196421 5.570518 5.719240 6.131359 36 H 11.243940 11.637261 4.538713 4.586335 4.629900 37 H 3.980994 2.813438 12.646479 13.203903 10.506544 38 H 4.015925 2.554110 12.572769 12.908123 10.319827 39 H 5.083213 4.761260 14.889933 15.441813 12.653839 40 H 2.636848 3.178991 12.910569 13.545804 10.618598 41 H 2.773517 3.051412 12.959873 13.380421 10.554782 42 H 6.180774 5.824311 16.031103 16.362376 13.682795 43 H 5.455172 4.759506 14.787481 15.012237 12.432473 44 H 7.314538 5.869353 15.157136 15.592545 13.183369 45 H 2.264041 0.970579 9.309780 9.794174 7.001258 26 27 28 29 30 26 H 0.000000 27 H 2.550482 0.000000 28 H 3.069037 1.768846 0.000000 29 H 3.056957 4.709028 4.380061 0.000000 30 H 3.638539 5.561683 5.941142 2.386009 0.000000 31 H 2.508487 4.428145 5.174703 2.925624 1.621459 32 H 3.855616 6.175032 5.839401 3.622068 4.420671 33 H 6.533672 4.390576 4.395003 7.152515 8.182939 34 H 7.012391 4.555391 4.709284 8.201614 9.218789 35 H 6.233619 3.821109 3.616125 7.866120 9.166871 36 H 4.637141 2.363418 2.282030 6.566362 7.811410 37 H 11.169114 13.307775 12.716782 10.745667 11.331031 38 H 10.721062 12.920768 12.548032 10.665814 10.976312 39 H 13.291599 15.323066 14.727523 13.109798 13.713146 40 H 11.369374 13.200108 12.507317 11.398623 12.286897 41 H 11.050945 12.929497 12.454051 11.443840 12.079601 42 H 14.058940 16.112861 15.737467 14.256530 14.582374 43 H 12.688897 14.798264 14.532099 12.984923 13.177583 44 H 13.687709 16.018492 15.559027 12.973509 13.147426 45 H 7.624148 9.665728 9.135803 7.673572 8.442166 31 32 33 34 35 31 H 0.000000 32 H 4.417840 0.000000 33 H 7.589924 9.818171 0.000000 34 H 8.388618 10.432329 1.687084 0.000000 35 H 8.199556 9.329096 3.480355 2.419196 0.000000 36 H 6.762381 7.735649 4.047328 3.494560 1.705574 37 H 11.597617 7.452747 16.951124 17.421286 15.865075 38 H 11.075229 7.187817 16.819298 17.211745 15.650382 39 H 13.869655 9.716514 19.044778 19.391418 17.671933 40 H 12.301344 8.003937 16.852990 17.110834 15.295683 41 H 11.930515 7.877036 16.840249 17.014648 15.185265 42 H 14.569270 10.711307 20.094723 20.333202 18.572911 43 H 13.115372 9.421276 18.860196 19.108462 17.415631 44 H 13.618540 9.921852 19.653571 20.253804 18.867915 45 H 8.421406 4.161424 13.440950 13.818239 12.239334 36 37 38 39 40 36 H 0.000000 37 H 14.342873 0.000000 38 H 14.057403 1.752106 0.000000 39 H 16.178541 2.488903 3.063564 0.000000 40 H 13.855577 2.515680 3.080736 2.584273 0.000000 41 H 13.673981 3.073324 2.551858 3.050322 1.744050 42 H 17.022090 4.177521 3.671188 2.374332 4.104921 43 H 15.822538 3.682536 2.557748 2.927023 3.942050 44 H 17.301009 3.377146 3.804113 3.602169 5.477213 45 H 10.682852 3.704543 3.499238 5.682582 3.881160 41 42 43 44 45 41 H 0.000000 42 H 3.472796 0.000000 43 H 2.840420 1.619156 0.000000 44 H 5.719068 4.455687 4.409114 0.000000 45 H 3.795073 6.754571 5.661745 6.748960 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.095768 0.790634 -0.203216 2 6 0 4.611168 0.819675 0.171473 3 6 0 6.773609 -0.536713 0.151581 4 6 0 3.936435 2.160789 -0.161296 5 7 0 8.166117 -0.524198 -0.252216 6 6 0 2.416966 2.145700 0.014792 7 7 0 4.558127 3.264101 0.568105 8 6 0 8.869973 -1.584910 -0.076528 9 8 0 1.739290 3.116673 0.268592 10 8 0 1.862169 0.917987 -0.186109 11 7 0 10.195026 -1.635394 -0.559483 12 7 0 8.486479 -2.754766 0.547051 13 6 0 -6.598000 -0.472178 -0.198570 14 6 0 -8.116335 -0.628613 -0.005892 15 6 0 -5.883185 -1.825738 -0.127059 16 6 0 -8.875958 0.689479 -0.176018 17 7 0 -8.417894 -1.286760 1.262254 18 6 0 -4.374321 -1.802694 -0.217108 19 8 0 -9.886972 0.991753 0.419326 20 8 0 -8.306005 1.516765 -1.083224 21 8 0 -3.668123 -2.772591 -0.360345 22 8 0 -3.852744 -0.544057 -0.100276 23 1 0 6.210615 0.957602 -1.282581 24 1 0 6.626483 1.608943 0.292912 25 1 0 4.075500 0.017907 -0.348664 26 1 0 4.489916 0.621066 1.248111 27 1 0 6.670201 -0.702294 1.242226 28 1 0 6.215636 -1.363044 -0.334352 29 1 0 4.086404 2.357061 -1.235533 30 1 0 4.047708 4.123694 0.367761 31 1 0 4.438490 3.108284 1.569992 32 1 0 0.903897 1.051441 -0.101343 33 1 0 10.532788 -0.717065 -0.845205 34 1 0 10.849702 -2.092083 0.079535 35 1 0 8.976983 -3.604908 0.317855 36 1 0 7.516306 -2.862538 0.791453 37 1 0 -6.399789 0.011176 -1.158440 38 1 0 -6.201547 0.200624 0.572075 39 1 0 -8.503865 -1.272320 -0.811828 40 1 0 -6.226651 -2.488244 -0.931351 41 1 0 -6.147682 -2.340048 0.804596 42 1 0 -9.428903 -1.354939 1.373335 43 1 0 -8.107144 -0.687721 2.028652 44 1 0 -8.886470 2.295963 -1.122628 45 1 0 -2.891206 -0.654275 -0.173217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4610837 0.0349856 0.0328858 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1559.2212209598 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.13584206 A.U. after 13 cycles Convg = 0.5519D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008524470 RMS 0.001452134 Step number 11 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.11D-01 RLast= 5.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00260 0.00304 0.00317 0.00741 0.00743 Eigenvalues --- 0.01358 0.01417 0.01455 0.01785 0.02006 Eigenvalues --- 0.02354 0.02385 0.02491 0.03122 0.03242 Eigenvalues --- 0.03273 0.03390 0.03393 0.03583 0.03620 Eigenvalues --- 0.03811 0.03909 0.03960 0.03974 0.04003 Eigenvalues --- 0.04066 0.04467 0.04600 0.04613 0.04718 Eigenvalues --- 0.04721 0.04766 0.04970 0.05084 0.05265 Eigenvalues --- 0.05300 0.05871 0.06256 0.06917 0.06998 Eigenvalues --- 0.08096 0.08325 0.08331 0.10358 0.11505 Eigenvalues --- 0.12030 0.12215 0.12219 0.13347 0.13493 Eigenvalues --- 0.13913 0.15794 0.15850 0.15988 0.16000 Eigenvalues --- 0.16001 0.16006 0.16013 0.16065 0.16082 Eigenvalues --- 0.16563 0.17002 0.18244 0.18359 0.19214 Eigenvalues --- 0.19274 0.19462 0.21831 0.21911 0.21930 Eigenvalues --- 0.21975 0.22313 0.24537 0.24842 0.24996 Eigenvalues --- 0.25018 0.25051 0.25165 0.25778 0.26614 Eigenvalues --- 0.27261 0.27276 0.27433 0.27522 0.27975 Eigenvalues --- 0.29071 0.34236 0.34255 0.34294 0.34299 Eigenvalues --- 0.34345 0.34380 0.34391 0.34399 0.34411 Eigenvalues --- 0.34415 0.34440 0.34510 0.35578 0.36246 Eigenvalues --- 0.37330 0.37557 0.37902 0.43975 0.43991 Eigenvalues --- 0.44010 0.44032 0.46843 0.49931 0.57525 Eigenvalues --- 0.61092 0.61169 0.61959 0.63569 0.69877 Eigenvalues --- 0.73658 0.76991 0.78450 0.81126 0.91917 Eigenvalues --- 0.92014 0.93884 0.94529 1.019921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.073 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99243 0.00757 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.11662089 RMS(Int)= 0.01254290 Iteration 2 RMS(Cart)= 0.03483463 RMS(Int)= 0.00179958 Iteration 3 RMS(Cart)= 0.00063168 RMS(Int)= 0.00176181 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00176181 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00176181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89398 0.00033 0.00003 -0.00079 -0.00077 2.89321 R2 2.89517 -0.00041 0.00000 -0.00103 -0.00103 2.89414 R3 2.07534 0.00018 -0.00000 0.00039 0.00038 2.07572 R4 2.06788 -0.00001 -0.00000 -0.00007 -0.00007 2.06780 R5 2.90587 0.00037 -0.00001 0.00457 0.00457 2.91044 R6 2.07036 -0.00044 -0.00000 -0.00150 -0.00150 2.06886 R7 2.08153 -0.00011 -0.00001 0.00068 0.00067 2.08220 R8 2.73996 0.00083 -0.00003 0.00191 0.00188 2.74184 R9 2.09378 -0.00065 -0.00002 -0.00110 -0.00112 2.09265 R10 2.09605 -0.00037 -0.00004 0.00083 0.00080 2.09685 R11 2.89074 0.00337 0.00003 -0.00137 -0.00134 2.88940 R12 2.76173 0.00010 -0.00002 -0.00519 -0.00521 2.75652 R13 2.08299 -0.00022 -0.00002 0.00215 0.00213 2.08512 R14 2.42842 -0.00594 -0.00006 -0.00424 -0.00430 2.42412 R15 2.28840 0.00219 0.00002 -0.00133 -0.00131 2.28709 R16 2.57408 -0.00252 0.00016 -0.00115 -0.00099 2.57310 R17 1.92675 -0.00022 -0.00001 -0.00003 -0.00004 1.92671 R18 1.92935 -0.00032 -0.00001 0.00009 0.00008 1.92943 R19 2.66683 -0.00852 -0.00017 0.02175 0.02158 2.68841 R20 2.60788 0.00390 -0.00003 0.00194 0.00191 2.60979 R21 1.83535 0.00480 0.00004 -0.00206 -0.00201 1.83334 R22 9.46124 0.00015 0.00009 0.14872 0.14881 9.61004 R23 1.92627 -0.00549 -0.00009 0.00665 0.00655 1.93282 R24 1.93225 -0.00635 -0.00011 0.00986 0.00975 1.94199 R25 1.90466 0.00153 -0.00003 0.00314 0.00310 1.90776 R26 1.90158 0.00166 -0.00003 0.00308 0.00305 1.90463 R27 2.90732 0.00042 -0.00001 0.00461 0.00460 2.91191 R28 2.89578 0.00020 0.00001 0.00043 0.00044 2.89622 R29 2.06514 -0.00015 -0.00000 -0.00087 -0.00087 2.06427 R30 2.07331 -0.00016 -0.00000 0.00027 0.00027 2.07357 R31 2.89278 0.00267 0.00004 -0.00232 -0.00228 2.89050 R32 2.75945 -0.00015 -0.00003 -0.00571 -0.00574 2.75371 R33 2.08219 0.00005 -0.00001 0.00179 0.00178 2.08398 R34 2.85675 0.00096 -0.00006 0.00063 0.00056 2.85731 R35 2.07334 0.00005 -0.00001 -0.00036 -0.00036 2.07297 R36 2.07221 -0.00017 0.00000 0.00052 0.00052 2.07273 R37 2.28958 0.00100 -0.00002 -0.00004 -0.00005 2.28952 R38 2.55796 0.00226 0.00012 -0.00186 -0.00174 2.55622 R39 1.92634 -0.00023 -0.00001 -0.00007 -0.00007 1.92627 R40 1.92972 -0.00035 -0.00001 0.00011 0.00010 1.92982 R41 2.28331 0.00305 0.00002 -0.00082 -0.00080 2.28251 R42 2.58406 -0.00431 0.00017 -0.00071 -0.00054 2.58353 R43 1.83765 0.00412 -0.00001 -0.00048 -0.00050 1.83715 R44 9.48094 0.00009 0.00010 0.15128 0.15138 9.63232 R45 1.83413 0.00473 0.00004 -0.00218 -0.00215 1.83198 A1 1.96999 -0.00094 -0.00002 -0.00118 -0.00121 1.96879 A2 1.91661 0.00014 -0.00001 -0.00009 -0.00010 1.91651 A3 1.92309 0.00034 0.00000 0.00071 0.00071 1.92380 A4 1.88921 0.00048 0.00002 0.00127 0.00129 1.89049 A5 1.90531 0.00022 -0.00001 0.00043 0.00042 1.90573 A6 1.85583 -0.00020 0.00003 -0.00112 -0.00109 1.85473 A7 1.97030 0.00066 0.00002 -0.00046 -0.00044 1.96986 A8 1.92191 -0.00019 0.00001 0.00063 0.00064 1.92255 A9 1.92031 -0.00018 -0.00002 -0.00078 -0.00080 1.91950 A10 1.89755 -0.00014 -0.00000 0.00086 0.00085 1.89840 A11 1.89702 -0.00024 -0.00002 -0.00149 -0.00151 1.89551 A12 1.85279 0.00006 0.00001 0.00136 0.00137 1.85416 A13 1.93151 -0.00142 -0.00007 0.00043 0.00036 1.93187 A14 1.89246 0.00054 0.00003 0.00101 0.00104 1.89349 A15 1.89803 0.00018 0.00004 0.00052 0.00056 1.89859 A16 1.94450 0.00025 -0.00000 -0.00317 -0.00317 1.94132 A17 1.94717 0.00068 -0.00003 0.00180 0.00178 1.94894 A18 1.84727 -0.00016 0.00004 -0.00057 -0.00054 1.84673 A19 1.98486 0.00074 0.00001 -0.00496 -0.00497 1.97989 A20 1.94309 -0.00013 0.00000 -0.00068 -0.00067 1.94242 A21 1.88231 0.00002 0.00002 -0.00615 -0.00614 1.87617 A22 1.95254 -0.00054 -0.00004 0.00956 0.00952 1.96207 A23 1.82253 0.00007 0.00003 -0.00079 -0.00081 1.82172 A24 1.86931 -0.00018 -0.00002 0.00279 0.00276 1.87207 A25 2.07240 -0.00242 -0.00004 -0.00124 -0.00128 2.07112 A26 2.17984 -0.00296 -0.00008 0.00639 0.00625 2.18609 A27 1.97848 0.00316 0.00012 -0.00636 -0.00629 1.97219 A28 2.12429 -0.00021 -0.00004 -0.00060 -0.00068 2.12361 A29 1.90228 -0.00095 -0.00003 -0.00022 -0.00026 1.90202 A30 1.90150 -0.00036 -0.00001 -0.00326 -0.00327 1.89822 A31 1.83675 0.00043 0.00004 -0.00700 -0.00697 1.82977 A32 2.09095 -0.00009 -0.00001 0.00477 0.00476 2.09572 A33 2.22595 -0.00096 -0.00014 0.00950 0.00936 2.23530 A34 1.96625 0.00104 0.00015 -0.01427 -0.01412 1.95213 A35 1.83915 0.00061 -0.00003 0.00188 0.00190 1.84105 A36 2.30413 0.00057 -0.00003 0.00826 0.00818 2.31231 A37 0.46501 -0.00004 -0.00000 0.00647 0.00647 0.47148 A38 1.95500 -0.00488 -0.00013 -0.06053 -0.06593 1.88907 A39 1.98589 0.00036 0.00002 -0.07537 -0.08050 1.90539 A40 1.94486 0.00119 -0.00005 -0.06868 -0.08014 1.86472 A41 2.06807 -0.00095 0.00020 -0.05836 -0.06753 2.00054 A42 2.05834 -0.00063 0.00009 -0.03695 -0.04617 2.01217 A43 2.01983 -0.00029 0.00011 -0.03923 -0.05248 1.96735 A44 1.94411 0.00034 0.00004 -0.00042 -0.00038 1.94373 A45 1.91131 -0.00033 -0.00000 -0.00213 -0.00213 1.90918 A46 1.90816 -0.00017 -0.00003 0.00014 0.00011 1.90827 A47 1.92524 0.00004 0.00001 -0.00068 -0.00066 1.92457 A48 1.91806 0.00008 -0.00004 0.00165 0.00161 1.91967 A49 1.85478 0.00002 0.00002 0.00152 0.00153 1.85632 A50 1.96954 0.00107 0.00009 -0.01153 -0.01145 1.95809 A51 1.93735 0.00038 -0.00002 0.00098 0.00098 1.93834 A52 1.89115 -0.00056 -0.00000 -0.00554 -0.00555 1.88560 A53 1.96289 -0.00143 -0.00004 0.00769 0.00764 1.97053 A54 1.82060 0.00076 0.00002 0.00406 0.00400 1.82460 A55 1.87473 -0.00025 -0.00004 0.00479 0.00472 1.87945 A56 2.03683 -0.00070 -0.00006 0.00037 0.00031 2.03713 A57 1.93171 0.00033 0.00001 0.00119 0.00120 1.93291 A58 1.91922 0.00035 0.00001 -0.00170 -0.00169 1.91754 A59 1.85250 0.00030 0.00003 0.00083 0.00086 1.85336 A60 1.87392 0.00007 -0.00002 0.00150 0.00148 1.87541 A61 1.83807 -0.00034 0.00004 -0.00242 -0.00237 1.83569 A62 2.18253 -0.00446 -0.00011 0.00591 0.00578 2.18831 A63 1.97337 0.00255 0.00001 -0.00540 -0.00541 1.96796 A64 2.12728 0.00190 0.00007 -0.00056 -0.00051 2.12676 A65 1.90667 -0.00108 -0.00003 0.00102 0.00098 1.90766 A66 1.90132 -0.00040 -0.00000 -0.00382 -0.00382 1.89750 A67 1.83306 0.00042 0.00003 -0.00717 -0.00715 1.82591 A68 2.18730 -0.00196 -0.00003 0.00147 0.00143 2.18873 A69 1.97105 0.00141 0.00006 -0.00208 -0.00203 1.96901 A70 2.12474 0.00055 -0.00003 0.00052 0.00048 2.12522 A71 1.83956 0.00233 0.00006 0.00280 0.00286 1.84241 A72 2.28408 -0.00023 -0.00005 0.00489 0.00482 2.28890 A73 1.84100 -0.00026 -0.00004 0.00135 0.00133 1.84234 A74 0.44373 0.00003 -0.00000 0.00386 0.00385 0.44757 A75 2.67202 0.00004 0.00000 -0.00697 -0.00700 2.66502 A76 2.70240 -0.00002 0.00001 -0.00346 -0.00350 2.69890 D1 3.12353 -0.00011 -0.00002 -0.00335 -0.00338 3.12016 D2 -1.03532 0.00002 -0.00001 -0.00211 -0.00212 -1.03744 D3 1.00104 -0.00013 -0.00000 -0.00055 -0.00056 1.00048 D4 -1.05002 -0.00003 -0.00002 -0.00259 -0.00261 -1.05263 D5 1.07431 0.00011 -0.00001 -0.00135 -0.00136 1.07295 D6 3.11067 -0.00004 -0.00000 0.00021 0.00021 3.11088 D7 0.98855 0.00002 0.00000 -0.00359 -0.00359 0.98496 D8 3.11288 0.00015 0.00002 -0.00235 -0.00233 3.11054 D9 -1.13395 -0.00000 0.00003 -0.00079 -0.00077 -1.13472 D10 3.11735 0.00010 -0.00001 0.00547 0.00546 3.12281 D11 -1.02820 -0.00013 -0.00004 0.00247 0.00243 -1.02578 D12 0.97268 0.00006 0.00004 0.00259 0.00263 0.97532 D13 0.99218 0.00019 0.00000 0.00546 0.00547 0.99765 D14 3.12982 -0.00004 -0.00002 0.00245 0.00243 3.13225 D15 -1.15248 0.00014 0.00006 0.00258 0.00264 -1.14985 D16 -1.02091 0.00005 -0.00003 0.00588 0.00584 -1.01507 D17 1.11672 -0.00018 -0.00006 0.00287 0.00281 1.11953 D18 3.11761 0.00001 0.00002 0.00300 0.00302 3.12062 D19 2.99548 0.00026 0.00006 -0.00351 -0.00344 2.99204 D20 -1.06277 0.00002 0.00002 0.00491 0.00493 -1.05784 D21 0.98313 -0.00026 0.00001 0.00419 0.00419 0.98732 D22 0.85746 0.00016 0.00004 -0.00462 -0.00456 0.85290 D23 3.08240 -0.00008 -0.00000 0.00380 0.00380 3.08619 D24 -1.15489 -0.00036 -0.00001 0.00308 0.00306 -1.15182 D25 -1.15211 0.00030 0.00004 -0.00588 -0.00583 -1.15794 D26 1.07283 0.00006 -0.00001 0.00254 0.00253 1.07536 D27 3.11873 -0.00022 -0.00001 0.00181 0.00180 3.12052 D28 -3.09288 0.00031 -0.00012 0.03263 0.03252 -3.06036 D29 1.08333 0.00043 -0.00011 0.03320 0.03309 1.11642 D30 -0.97703 0.00002 -0.00013 0.03482 0.03469 -0.94234 D31 2.67119 -0.00095 0.00034 -0.21900 -0.21865 2.45254 D32 -0.50646 -0.00105 0.00021 -0.23685 -0.23666 -0.74312 D33 0.45116 -0.00093 0.00037 -0.22210 -0.22171 0.22945 D34 -2.72649 -0.00102 0.00024 -0.23995 -0.23972 -2.96621 D35 -1.56466 -0.00051 0.00039 -0.22949 -0.22908 -1.79374 D36 1.54088 -0.00060 0.00026 -0.24734 -0.24709 1.29379 D37 -3.07947 -0.00006 -0.00002 0.01571 0.01567 -3.06380 D38 -1.08397 -0.00025 0.00000 0.00556 0.00556 -1.07841 D39 -0.83713 0.00039 -0.00004 0.01625 0.01620 -0.82093 D40 1.15837 0.00020 -0.00002 0.00611 0.00609 1.16446 D41 1.14994 0.00010 -0.00004 0.02183 0.02179 1.17173 D42 -3.13775 -0.00008 -0.00001 0.01169 0.01168 -3.12607 D43 3.05166 -0.00072 0.00006 -0.03788 -0.03782 3.01384 D44 -0.08088 -0.00040 0.00014 -0.03771 -0.03756 -0.11844 D45 -3.08215 -0.00006 -0.00007 0.02959 0.02954 -3.05260 D46 -3.08752 -0.00002 0.00001 0.01851 0.01844 -3.06909 D47 0.02469 -0.00022 -0.00020 0.01255 0.01243 0.03712 D48 0.01931 -0.00018 -0.00012 0.00147 0.00132 0.02063 D49 0.21037 0.00058 0.00058 -0.00748 -0.01171 0.19866 D50 2.43581 -0.00169 0.00042 -0.21879 -0.21356 2.22225 D51 -2.93900 0.00030 0.00050 -0.00752 -0.01183 -2.95083 D52 -0.71355 -0.00198 0.00034 -0.21884 -0.21369 -0.92724 D53 2.73841 -0.00220 0.00047 -0.17983 -0.17503 2.56338 D54 0.15760 0.00136 -0.00056 0.08328 0.07840 0.23600 D55 -0.39467 -0.00190 0.00055 -0.17974 -0.17486 -0.56953 D56 -2.97549 0.00167 -0.00047 0.08338 0.07858 -2.89691 D57 -3.13605 -0.00010 -0.00013 0.01241 0.01222 -3.12383 D58 -0.00337 -0.00001 0.00001 -0.00576 -0.00563 -0.00900 D59 0.03010 -0.00008 -0.00020 0.05579 0.05558 0.08568 D60 0.01854 0.00002 -0.00003 0.03213 0.03216 0.05070 D61 -3.06608 -0.00038 -0.00015 0.04954 0.04938 -3.01670 D62 0.99541 0.00039 -0.00015 0.04761 0.04746 1.04286 D63 -1.05917 0.00081 -0.00008 0.04459 0.04453 -1.01464 D64 -0.93170 -0.00033 -0.00010 0.04694 0.04683 -0.88487 D65 3.12979 0.00044 -0.00010 0.04501 0.04491 -3.10849 D66 1.07521 0.00086 -0.00003 0.04199 0.04198 1.11719 D67 1.09391 -0.00059 -0.00010 0.04764 0.04753 1.14144 D68 -1.12779 0.00018 -0.00010 0.04572 0.04561 -1.08218 D69 3.10082 0.00060 -0.00003 0.04269 0.04268 -3.13969 D70 -3.07841 0.00000 0.00007 -0.00750 -0.00743 -3.08585 D71 1.08424 -0.00015 0.00006 -0.00987 -0.00980 1.07444 D72 -0.93931 -0.00014 0.00000 -0.00660 -0.00660 -0.94591 D73 1.07844 0.00017 0.00003 -0.00404 -0.00401 1.07443 D74 -1.04209 0.00001 0.00003 -0.00641 -0.00638 -1.04847 D75 -3.06564 0.00002 -0.00004 -0.00314 -0.00318 -3.06882 D76 -0.96098 0.00008 0.00003 -0.00648 -0.00646 -0.96744 D77 -3.08151 -0.00008 0.00002 -0.00885 -0.00882 -3.09034 D78 1.17812 -0.00007 -0.00004 -0.00559 -0.00562 1.17250 D79 -2.57545 -0.00001 -0.00052 0.23514 0.23461 -2.34084 D80 0.57019 0.00170 -0.00004 0.24919 0.24916 0.81935 D81 -0.36731 0.00020 -0.00051 0.23333 0.23279 -0.13452 D82 2.77833 0.00190 -0.00003 0.24738 0.24734 3.02567 D83 1.65878 -0.00034 -0.00057 0.24513 0.24457 1.90335 D84 -1.47876 0.00136 -0.00009 0.25918 0.25912 -1.21964 D85 3.11642 0.00032 0.00004 -0.00765 -0.00761 3.10881 D86 1.12305 0.00061 0.00002 0.00235 0.00237 1.12542 D87 0.89109 -0.00028 -0.00003 0.00091 0.00089 0.89199 D88 -1.10227 0.00001 -0.00005 0.01092 0.01087 -1.09140 D89 -1.10223 -0.00029 -0.00000 -0.01091 -0.01092 -1.11314 D90 -3.09559 0.00000 -0.00003 -0.00090 -0.00093 -3.09653 D91 -2.95570 0.00008 -0.00018 0.07594 0.07576 -2.87994 D92 0.20090 0.00014 -0.00019 0.08329 0.08310 0.28400 D93 -0.79405 0.00028 -0.00018 0.07841 0.07823 -0.71582 D94 2.36255 0.00035 -0.00020 0.08576 0.08557 2.44812 D95 1.16501 0.00006 -0.00013 0.07670 0.07657 1.24159 D96 -1.96157 0.00012 -0.00014 0.08405 0.08391 -1.87766 D97 3.11124 -0.00090 -0.00023 -0.01798 -0.01819 3.09305 D98 -0.02645 0.00076 0.00025 -0.00446 -0.00424 -0.03069 D99 3.11477 -0.00025 0.00001 -0.00840 -0.00841 3.10636 D100 -3.14077 -0.00033 -0.00005 -0.00131 -0.00133 3.14109 D101 -0.01242 -0.00017 -0.00000 -0.00136 -0.00139 -0.01381 D102 0.01523 -0.00024 -0.00006 0.00573 0.00569 0.02092 D103 0.08025 -0.00015 -0.00015 0.04685 0.04668 0.12693 D104 0.01816 0.00002 -0.00003 0.03144 0.03141 0.04957 D105 -3.09663 -0.00014 -0.00009 0.00545 0.00536 -3.09127 D106 -0.00375 -0.00001 0.00001 -0.00645 -0.00637 -0.01012 Item Value Threshold Converged? Maximum Force 0.008524 0.002500 NO RMS Force 0.001452 0.001667 YES Maximum Displacement 0.605547 0.010000 NO RMS Displacement 0.135242 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531023 0.000000 3 C 1.531512 2.550899 0.000000 4 C 2.559002 1.540139 3.927863 0.000000 5 N 2.453722 3.823792 1.450920 5.012722 0.000000 6 C 3.923934 2.565801 5.113503 1.529003 6.342315 7 N 3.009358 2.476169 4.414563 1.458688 5.290227 8 C 3.651374 4.892649 2.352958 6.192902 1.282787 9 O 4.937521 3.632648 6.171565 2.436980 7.373003 10 O 4.265606 2.847394 5.201648 2.412196 6.510022 11 N 4.784740 6.149646 3.673004 7.339170 2.344907 12 N 4.349924 5.293813 2.839973 6.746061 2.395367 13 C 12.868409 11.432963 13.538728 10.940489 14.898766 14 C 14.393941 12.949220 15.049563 12.452558 16.417416 15 C 12.371731 10.969258 12.892545 10.672234 14.247169 16 C 15.077900 13.628424 15.851969 12.978553 17.210055 17 N 14.813889 13.341202 15.378337 12.945898 16.779291 18 C 10.900181 9.518089 11.399855 9.283177 12.746443 19 O 15.950346 14.477519 16.736422 13.802422 18.112286 20 O 14.767005 13.361424 15.622763 12.617447 16.937272 21 O 10.516890 9.203760 10.885469 9.142882 12.201426 22 O 10.143365 8.713960 10.782149 8.320420 12.145532 23 H 1.098426 2.165718 2.146966 2.808477 2.665235 24 H 1.094233 2.167888 2.155131 2.783113 2.684862 25 H 2.167399 1.094793 2.798753 2.157712 4.129375 26 H 2.170467 1.101854 2.782494 2.160773 4.129453 27 H 2.155806 2.772890 1.107385 4.199391 2.120161 28 H 2.161244 2.755578 1.109604 4.203001 2.127246 29 H 2.747129 2.147404 4.182960 1.103397 5.091001 30 H 3.954908 3.356765 5.402272 2.033371 6.241706 31 H 3.344908 2.680947 4.542017 2.031795 5.499279 32 H 5.223139 3.778795 6.142590 3.224300 7.469391 33 H 4.677593 6.148689 3.845511 7.177812 2.398456 34 H 5.479808 6.805277 4.293629 8.032208 3.042276 35 H 5.214828 6.150888 3.725265 7.604465 3.183775 36 H 4.020368 4.712076 2.501661 6.223690 2.614287 37 H 12.694158 11.297013 13.440967 10.715117 14.762351 38 H 12.428155 10.955402 13.138390 10.415324 14.522477 39 H 14.875262 13.468437 15.494555 13.013297 16.835814 40 H 12.907697 11.558023 13.389857 11.300686 14.706816 41 H 12.759229 11.337247 13.197758 11.129091 14.577671 42 H 15.830020 14.354935 16.395676 13.945910 17.797713 43 H 14.518617 13.020245 15.111746 12.591257 16.530407 44 H 15.384925 13.981760 16.296825 13.162546 17.603702 45 H 9.211498 7.797390 9.831140 7.460990 11.188640 6 7 8 9 10 6 C 0.000000 7 N 2.483294 0.000000 8 C 7.446494 6.518392 0.000000 9 O 1.210279 2.819479 8.502868 0.000000 10 O 1.361623 3.683463 7.490606 2.247090 0.000000 11 N 8.669250 7.566713 1.422647 9.714338 8.755925 12 N 7.823414 7.197657 1.381040 8.894282 7.704813 13 C 9.484049 11.906316 15.656549 9.196646 8.654719 14 C 10.982937 13.386418 17.159746 10.647854 10.178984 15 C 9.283974 11.753771 14.908414 9.177727 8.294893 16 C 11.485909 13.810631 18.028374 11.019941 10.816306 17 N 11.471072 13.855879 17.467073 11.135916 10.663832 18 C 7.942176 10.420713 13.404274 7.947144 6.884175 19 O 12.290337 14.560059 18.941202 11.747391 11.691824 20 O 11.155153 13.448828 17.802901 10.687113 10.518222 21 O 7.915452 10.374477 12.773785 8.100686 6.733421 22 O 6.906430 9.370507 12.901763 6.781998 5.975856 23 H 4.179301 3.384129 3.863557 5.224699 4.441300 24 H 4.251312 2.658857 3.923825 5.082255 4.880705 25 H 2.717074 3.406114 5.054320 3.899375 2.443119 26 H 2.851722 2.729695 5.079189 3.734650 3.180525 27 H 5.258216 4.539911 2.720291 6.224306 5.396215 28 H 5.179313 4.994847 2.663809 6.321840 4.974377 29 H 2.095986 2.073751 6.297321 2.973900 2.726307 30 H 2.588952 1.019569 7.487992 2.534527 3.908424 31 H 2.733116 1.021008 6.653143 2.910075 3.917781 32 H 1.870982 4.349447 8.432429 2.258425 0.970161 33 H 8.591933 7.272208 1.995177 9.590248 8.805074 34 H 9.353191 8.165672 2.010024 10.363059 9.475033 35 H 8.650915 8.127061 2.021934 9.754323 8.436022 36 H 7.167077 6.796541 2.027883 8.243298 6.954775 37 H 9.281317 11.689366 15.563399 8.995037 8.472652 38 H 8.922137 11.293788 15.315287 8.537521 8.194779 39 H 11.580233 14.016984 17.545015 11.324834 10.700188 40 H 9.964032 12.446376 15.330682 9.936624 8.908039 41 H 9.741207 12.187285 15.188576 9.632323 8.755435 42 H 12.464603 14.838145 18.481997 12.102681 11.673733 43 H 11.096446 13.422866 17.244897 10.685245 10.375100 44 H 11.698581 13.924256 18.505264 11.156998 11.145202 45 H 6.088439 8.566358 11.940122 6.075045 5.085416 11 12 13 14 15 11 N 0.000000 12 N 2.322410 0.000000 13 C 16.953468 15.491616 0.000000 14 C 18.463372 16.961507 1.540918 0.000000 15 C 16.201991 14.644202 1.532615 2.538553 0.000000 16 C 19.323700 17.918123 2.548420 1.529589 3.901390 17 N 18.806194 17.172049 2.472148 1.457200 2.968272 18 C 14.692903 13.154624 2.592098 3.930367 1.512023 19 O 20.256148 18.820029 3.589881 2.439991 4.896622 20 O 19.056591 17.785268 2.846715 2.402094 4.257849 21 O 14.039781 12.456777 3.723193 4.950218 2.421006 22 O 14.204744 12.752850 2.758590 4.272242 2.399682 23 H 4.804807 4.725314 12.963416 14.501429 12.479893 24 H 4.917691 4.764359 13.525092 15.042051 13.112214 25 H 6.339510 5.290617 10.807100 12.329380 10.243199 26 H 6.410012 5.291213 11.472612 12.958126 10.996378 27 H 4.091817 2.848219 13.586985 15.072244 12.933767 28 H 3.987297 2.804266 12.993536 14.498148 12.256736 29 H 7.326570 6.978875 11.086041 12.611044 10.832977 30 H 8.493217 8.200638 11.680327 13.136659 11.656450 31 H 7.768329 7.202692 11.939790 13.392844 11.778056 32 H 9.711059 8.593838 7.742161 9.259599 7.452224 33 H 1.022804 3.181930 17.177642 18.701859 16.502223 34 H 1.027659 2.502711 17.656438 19.155268 16.887255 35 H 2.445160 1.009544 16.001703 17.459404 15.088481 36 H 3.223276 1.007885 14.566589 16.025046 13.702718 37 H 16.822959 15.482591 1.092367 2.164544 2.168453 38 H 16.637966 15.167286 1.097288 2.167522 2.168575 39 H 18.820858 17.333562 2.154741 1.102793 2.741144 40 H 16.587689 15.056051 2.177938 2.805893 1.096971 41 H 16.509701 14.838698 2.166682 2.734306 1.096841 42 H 19.821861 18.176913 3.357222 2.035777 3.902545 43 H 18.604646 16.961801 2.697059 2.030138 3.341822 44 H 19.753671 18.528735 3.762267 3.219995 5.208622 45 H 13.238858 11.800907 3.717041 5.232343 3.212073 16 17 18 19 20 16 C 0.000000 17 N 2.489564 0.000000 18 C 5.136784 4.360913 0.000000 19 O 1.211562 2.824805 6.155496 0.000000 20 O 1.352691 3.680780 5.278636 2.242215 0.000000 21 O 6.237418 5.283608 1.207853 7.266666 6.367289 22 O 5.179598 4.804405 1.367143 6.150220 5.178772 23 H 15.160961 15.016888 11.003322 16.079355 14.763452 24 H 15.656647 15.455782 11.666819 16.485888 15.337408 25 H 13.087831 12.729955 8.762149 13.985189 12.830619 26 H 13.661432 13.237280 9.572642 14.453288 13.494089 27 H 15.892675 15.303907 11.463994 16.726655 15.747757 28 H 15.371061 14.825634 10.752397 16.292919 15.156570 29 H 13.107569 13.212513 9.439197 13.983282 12.644741 30 H 13.453863 13.662209 10.385753 14.174875 13.037438 31 H 13.837128 13.762483 10.468042 14.533352 13.566395 32 H 9.869537 9.752877 6.084460 10.731898 9.586203 33 H 19.495437 19.098763 14.993753 20.423855 19.173425 34 H 20.034258 19.440416 15.384320 20.942449 19.812882 35 H 18.463206 17.666746 13.602196 19.390299 18.334058 36 H 17.001583 16.207088 12.220863 17.895047 16.903409 37 H 2.715792 3.406325 2.875522 3.878700 2.459777 38 H 2.831439 2.737488 2.828840 3.659758 3.196606 39 H 2.098306 2.077480 4.185834 3.015589 2.684585 40 H 4.181704 3.360194 2.101065 5.231863 4.437761 41 H 4.201115 2.579548 2.117566 5.007952 4.849845 42 H 2.630174 1.019336 5.339738 2.614666 3.923090 43 H 2.707208 1.021217 4.536840 2.830088 3.913226 44 H 1.865620 4.350850 6.207234 2.255038 0.972178 45 H 6.134542 5.735004 1.876131 7.107700 6.067183 21 22 23 24 25 21 O 0.000000 22 O 2.250924 0.000000 23 H 10.602587 10.265406 0.000000 24 H 11.357801 10.830208 1.754223 0.000000 25 H 8.356085 8.061517 2.512038 3.073796 0.000000 26 H 9.281519 8.765096 3.078445 2.540329 1.757036 27 H 10.972835 10.838425 3.056810 2.500510 3.125639 28 H 10.152881 10.239592 2.507247 3.065588 2.547857 29 H 9.276974 8.501981 2.542358 3.055686 2.498243 30 H 10.447196 9.257242 4.179505 3.603326 4.166805 31 H 10.441803 9.412940 3.978369 2.931670 3.649754 32 H 6.049835 5.097204 5.401653 5.797767 3.379869 33 H 14.397252 14.433243 4.592872 4.647275 6.457870 34 H 14.726730 14.902263 5.637797 5.512528 7.047612 35 H 12.836861 13.284532 5.468862 5.684729 6.038972 36 H 11.522793 11.836026 4.498686 4.577191 4.600345 37 H 3.954899 2.857504 12.704457 13.348483 10.673823 38 H 4.027432 2.543846 12.587923 13.022646 10.408099 39 H 5.045185 4.769542 14.926777 15.574100 12.786852 40 H 2.617717 3.202011 12.949331 13.698187 10.770280 41 H 2.802406 3.016910 12.947404 13.494437 10.619019 42 H 6.225556 5.809702 16.032417 16.465716 13.748570 43 H 5.532363 4.735567 14.776119 15.106465 12.475131 44 H 7.312977 6.013538 15.375548 15.911107 13.500180 45 H 2.265043 0.969443 9.329177 9.924039 7.115883 26 27 28 29 30 26 H 0.000000 27 H 2.546591 0.000000 28 H 3.068583 1.768351 0.000000 29 H 3.055958 4.705842 4.378120 0.000000 30 H 3.633756 5.557742 5.941856 2.394766 0.000000 31 H 2.501568 4.414906 5.164651 2.924552 1.617145 32 H 3.989816 6.280295 5.887587 3.526728 4.408604 33 H 6.489653 4.360871 4.336171 7.091874 8.145009 34 H 6.928921 4.482932 4.667949 8.115397 9.111051 35 H 6.200693 3.823484 3.513468 7.768198 9.120584 36 H 4.635955 2.377283 2.234281 6.532286 7.800366 37 H 11.434917 13.571090 12.904319 10.760512 11.412963 38 H 10.928498 13.128563 12.663733 10.638005 11.041245 39 H 13.533452 15.567900 14.885290 13.107508 13.790990 40 H 11.651200 13.490314 12.693451 11.384533 12.368018 41 H 11.266902 13.156165 12.558693 11.380125 12.135579 42 H 14.244101 16.314369 15.842041 14.210205 14.625445 43 H 12.857658 14.985703 14.618392 12.920902 13.208834 44 H 14.116660 16.422572 15.872202 13.181785 13.454966 45 H 7.874333 9.907601 9.277098 7.638699 8.511561 31 32 33 34 35 31 H 0.000000 32 H 4.510875 0.000000 33 H 7.543250 9.772937 0.000000 34 H 8.265759 10.420526 1.646582 0.000000 35 H 8.170569 9.312154 3.438987 2.539484 0.000000 36 H 6.755128 7.807983 3.995551 3.490292 1.679589 37 H 11.810373 7.569384 16.998773 17.570286 15.993428 38 H 11.266288 7.252485 16.840854 17.313632 15.731654 39 H 14.074543 9.811257 19.077231 19.535310 17.781404 40 H 12.528648 8.109822 16.904741 17.297364 15.442710 41 H 12.128272 7.924964 16.857078 17.145981 15.276313 42 H 14.738134 10.758085 20.117491 20.453216 18.665744 43 H 13.274957 9.449239 18.879909 19.213562 17.501532 44 H 14.044043 10.208316 19.836107 20.513855 19.102175 45 H 8.629992 4.244040 13.470296 13.941239 12.332749 36 37 38 39 40 36 H 0.000000 37 H 14.588798 0.000000 38 H 14.239671 1.752859 0.000000 39 H 16.403704 2.500880 3.063685 0.000000 40 H 14.127108 2.518324 3.082470 2.554263 0.000000 41 H 13.872730 3.072205 2.550062 3.019502 1.742534 42 H 17.209117 4.175509 3.655926 2.381046 4.135024 43 H 15.995172 3.667130 2.533904 2.926415 3.985914 44 H 17.657626 3.380495 3.971382 3.512390 5.406283 45 H 10.890897 3.732423 3.492165 5.684335 3.899008 41 42 43 44 45 41 H 0.000000 42 H 3.503176 0.000000 43 H 2.905658 1.614718 0.000000 44 H 5.758778 4.442804 4.487865 0.000000 45 H 3.770284 6.745930 5.649634 6.884649 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.139392 0.764286 -0.243175 2 6 0 4.683536 0.817981 0.227601 3 6 0 6.862997 -0.507423 0.209244 4 6 0 3.963281 2.110112 -0.200956 5 7 0 8.228158 -0.522689 -0.281950 6 6 0 2.460124 2.089780 0.078248 7 7 0 4.616445 3.289960 0.355017 8 6 0 8.947384 -1.563195 -0.068400 9 8 0 1.812064 3.028285 0.483217 10 8 0 1.875999 0.901626 -0.239726 11 7 0 10.232811 -1.676560 -0.667356 12 7 0 8.638615 -2.669072 0.699045 13 6 0 -6.670127 -0.463678 -0.177786 14 6 0 -8.185463 -0.611335 0.059662 15 6 0 -5.958786 -1.819257 -0.104914 16 6 0 -8.938235 0.698268 -0.180993 17 7 0 -8.456338 -1.188618 1.369931 18 6 0 -4.453508 -1.805614 -0.246928 19 8 0 -9.786294 1.164130 0.548153 20 8 0 -8.577276 1.304818 -1.334933 21 8 0 -3.762828 -2.771230 -0.469312 22 8 0 -3.915437 -0.561530 -0.068569 23 1 0 6.177941 0.811790 -1.339896 24 1 0 6.687224 1.638714 0.120969 25 1 0 4.128692 -0.040925 -0.163550 26 1 0 4.639793 0.738805 1.325736 27 1 0 6.834274 -0.553198 1.315310 28 1 0 6.290346 -1.389435 -0.144798 29 1 0 4.036939 2.182215 -1.299528 30 1 0 4.070886 4.116345 0.112170 31 1 0 4.574457 3.239056 1.373890 32 1 0 0.925229 1.034857 -0.100095 33 1 0 10.481891 -0.767749 -1.065037 34 1 0 10.927531 -1.883244 0.061155 35 1 0 9.024309 -3.537912 0.359141 36 1 0 7.670200 -2.751083 0.966025 37 1 0 -6.499248 0.001527 -1.151259 38 1 0 -6.250229 0.220943 0.569892 39 1 0 -8.584324 -1.303691 -0.700407 40 1 0 -6.333191 -2.496859 -0.882102 41 1 0 -6.195104 -2.313609 0.845259 42 1 0 -9.464233 -1.245241 1.511317 43 1 0 -8.131500 -0.538973 2.087793 44 1 0 -9.144117 2.091576 -1.404448 45 1 0 -2.959008 -0.673388 -0.180605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4629737 0.0342780 0.0323709 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1555.1056539057 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.13816463 A.U. after 14 cycles Convg = 0.6588D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008708615 RMS 0.001477437 Step number 12 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.74D-01 RLast= 9.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00218 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00272 0.00303 0.00372 0.00741 0.00745 Eigenvalues --- 0.01359 0.01418 0.01457 0.01787 0.02019 Eigenvalues --- 0.02383 0.02489 0.02616 0.03159 0.03245 Eigenvalues --- 0.03312 0.03396 0.03398 0.03598 0.03805 Eigenvalues --- 0.03834 0.03956 0.03965 0.03992 0.04056 Eigenvalues --- 0.04382 0.04634 0.04651 0.04720 0.04721 Eigenvalues --- 0.04761 0.04919 0.04969 0.05267 0.05324 Eigenvalues --- 0.05800 0.05968 0.06409 0.06855 0.07165 Eigenvalues --- 0.08088 0.08317 0.08327 0.10363 0.11521 Eigenvalues --- 0.12027 0.12210 0.12214 0.13353 0.13500 Eigenvalues --- 0.13915 0.15623 0.15708 0.15907 0.16000 Eigenvalues --- 0.16001 0.16009 0.16011 0.16021 0.16081 Eigenvalues --- 0.16598 0.16940 0.18185 0.18362 0.19232 Eigenvalues --- 0.19438 0.19472 0.21828 0.21914 0.21931 Eigenvalues --- 0.21969 0.22293 0.24527 0.24846 0.24989 Eigenvalues --- 0.25021 0.25104 0.25149 0.25634 0.26703 Eigenvalues --- 0.27264 0.27293 0.27433 0.27516 0.27977 Eigenvalues --- 0.28964 0.34245 0.34255 0.34298 0.34308 Eigenvalues --- 0.34347 0.34379 0.34395 0.34403 0.34415 Eigenvalues --- 0.34423 0.34436 0.34522 0.35575 0.36250 Eigenvalues --- 0.37132 0.37528 0.37907 0.43975 0.43991 Eigenvalues --- 0.44009 0.44028 0.46860 0.50094 0.57494 Eigenvalues --- 0.61101 0.61165 0.61786 0.63443 0.70341 Eigenvalues --- 0.73397 0.76851 0.78280 0.79390 0.91660 Eigenvalues --- 0.91923 0.93890 0.94454 1.018091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.688 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.92652 0.07348 Cosine: 0.688 > 0.500 Length: 1.455 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.09558575 RMS(Int)= 0.00185569 Iteration 2 RMS(Cart)= 0.00354421 RMS(Int)= 0.00010425 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00010422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010422 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89321 0.00038 0.00006 0.00098 0.00103 2.89425 R2 2.89414 -0.00011 0.00008 -0.00001 0.00007 2.89421 R3 2.07572 0.00005 -0.00003 0.00011 0.00008 2.07580 R4 2.06780 -0.00004 0.00001 -0.00026 -0.00026 2.06754 R5 2.91044 -0.00017 -0.00034 -0.00021 -0.00055 2.90990 R6 2.06886 0.00036 0.00011 0.00089 0.00100 2.06986 R7 2.08220 -0.00019 -0.00005 -0.00021 -0.00026 2.08194 R8 2.74184 0.00137 -0.00014 0.00361 0.00347 2.74531 R9 2.09265 -0.00082 0.00008 -0.00201 -0.00193 2.09072 R10 2.09685 -0.00083 -0.00006 -0.00204 -0.00209 2.09475 R11 2.88940 0.00204 0.00010 0.00456 0.00466 2.89405 R12 2.75652 0.00040 0.00038 0.00040 0.00079 2.75731 R13 2.08512 -0.00088 -0.00016 -0.00170 -0.00185 2.08327 R14 2.42412 -0.00487 0.00032 -0.00533 -0.00501 2.41911 R15 2.28709 0.00309 0.00010 0.00193 0.00203 2.28912 R16 2.57310 -0.00181 0.00007 -0.00198 -0.00191 2.57119 R17 1.92671 -0.00020 0.00000 -0.00028 -0.00028 1.92643 R18 1.92943 -0.00023 -0.00001 -0.00029 -0.00029 1.92913 R19 2.68841 -0.00692 -0.00159 -0.00419 -0.00577 2.68264 R20 2.60979 0.00871 -0.00014 0.01184 0.01170 2.62149 R21 1.83334 0.00558 0.00015 0.00577 0.00592 1.83926 R22 9.61004 0.00005 -0.01093 0.12447 0.11354 9.72358 R23 1.93282 -0.00445 -0.00048 -0.00471 -0.00519 1.92763 R24 1.94199 -0.00591 -0.00072 -0.00658 -0.00729 1.93470 R25 1.90776 0.00312 -0.00023 0.00495 0.00472 1.91249 R26 1.90463 0.00320 -0.00022 0.00513 0.00491 1.90954 R27 2.91191 -0.00033 -0.00034 -0.00024 -0.00058 2.91133 R28 2.89622 -0.00023 -0.00003 -0.00108 -0.00111 2.89511 R29 2.06427 0.00054 0.00006 0.00127 0.00133 2.06561 R30 2.07357 -0.00020 -0.00002 -0.00046 -0.00048 2.07309 R31 2.89050 0.00192 0.00017 0.00449 0.00465 2.89516 R32 2.75371 0.00042 0.00042 0.00062 0.00104 2.75475 R33 2.08398 -0.00083 -0.00013 -0.00184 -0.00197 2.08201 R34 2.85731 0.00054 -0.00004 0.00188 0.00184 2.85915 R35 2.07297 -0.00010 0.00003 -0.00031 -0.00029 2.07269 R36 2.07273 0.00006 -0.00004 0.00016 0.00013 2.07285 R37 2.28952 0.00109 0.00000 0.00063 0.00063 2.29015 R38 2.55622 0.00330 0.00013 0.00298 0.00310 2.55932 R39 1.92627 -0.00020 0.00001 -0.00033 -0.00032 1.92594 R40 1.92982 -0.00032 -0.00001 -0.00046 -0.00046 1.92936 R41 2.28251 0.00354 0.00006 0.00239 0.00244 2.28496 R42 2.58353 -0.00406 0.00004 -0.00396 -0.00392 2.57960 R43 1.83715 0.00402 0.00004 0.00443 0.00447 1.84162 R44 9.63232 0.00017 -0.01112 0.12517 0.11404 9.74636 R45 1.83198 0.00573 0.00016 0.00609 0.00625 1.83823 A1 1.96879 -0.00081 0.00009 -0.00310 -0.00301 1.96578 A2 1.91651 0.00009 0.00001 -0.00002 -0.00001 1.91650 A3 1.92380 0.00022 -0.00005 -0.00019 -0.00025 1.92355 A4 1.89049 0.00046 -0.00009 0.00292 0.00282 1.89332 A5 1.90573 0.00020 -0.00003 0.00061 0.00057 1.90630 A6 1.85473 -0.00011 0.00008 0.00002 0.00010 1.85484 A7 1.96986 0.00100 0.00003 0.00416 0.00420 1.97406 A8 1.92255 -0.00010 -0.00005 0.00055 0.00051 1.92305 A9 1.91950 -0.00031 0.00006 -0.00043 -0.00037 1.91913 A10 1.89840 -0.00050 -0.00006 -0.00332 -0.00339 1.89501 A11 1.89551 -0.00030 0.00011 -0.00060 -0.00049 1.89502 A12 1.85416 0.00016 -0.00010 -0.00069 -0.00080 1.85336 A13 1.93187 -0.00124 -0.00003 -0.00418 -0.00421 1.92766 A14 1.89349 0.00048 -0.00008 0.00305 0.00298 1.89647 A15 1.89859 0.00038 -0.00004 0.00176 0.00171 1.90029 A16 1.94132 0.00035 0.00023 0.00134 0.00158 1.94290 A17 1.94894 0.00017 -0.00013 -0.00310 -0.00323 1.94571 A18 1.84673 -0.00007 0.00004 0.00158 0.00162 1.84835 A19 1.97989 -0.00139 0.00037 -0.01164 -0.01128 1.96861 A20 1.94242 0.00059 0.00005 0.00058 0.00058 1.94300 A21 1.87617 0.00028 0.00045 0.00348 0.00395 1.88011 A22 1.96207 0.00016 -0.00070 -0.00091 -0.00165 1.96042 A23 1.82172 0.00063 0.00006 0.00563 0.00571 1.82743 A24 1.87207 -0.00020 -0.00020 0.00445 0.00423 1.87630 A25 2.07112 -0.00074 0.00009 -0.00058 -0.00048 2.07064 A26 2.18609 -0.00194 -0.00046 -0.00436 -0.00485 2.18125 A27 1.97219 0.00062 0.00046 0.00034 0.00078 1.97297 A28 2.12361 0.00134 0.00005 0.00461 0.00463 2.12825 A29 1.90202 -0.00052 0.00002 -0.00261 -0.00259 1.89943 A30 1.89822 -0.00002 0.00024 -0.00009 0.00016 1.89838 A31 1.82977 0.00026 0.00051 -0.00007 0.00044 1.83022 A32 2.09572 -0.00047 -0.00035 -0.00227 -0.00263 2.09308 A33 2.23530 -0.00093 -0.00069 0.00042 -0.00028 2.23503 A34 1.95213 0.00140 0.00104 0.00191 0.00294 1.95507 A35 1.84105 0.00057 -0.00014 0.00093 0.00081 1.84186 A36 2.31231 0.00050 -0.00060 0.00269 0.00207 2.31438 A37 0.47148 -0.00007 -0.00048 0.00158 0.00110 0.47258 A38 1.88907 -0.00150 0.00484 -0.00479 0.00026 1.88933 A39 1.90539 0.00511 0.00592 0.02185 0.02797 1.93335 A40 1.86472 0.00239 0.00589 0.01694 0.02325 1.88797 A41 2.00054 0.00029 0.00496 -0.01099 -0.00538 1.99516 A42 2.01217 0.00036 0.00339 -0.00602 -0.00199 2.01017 A43 1.96735 -0.00020 0.00386 -0.01142 -0.00663 1.96072 A44 1.94373 -0.00003 0.00003 -0.00104 -0.00102 1.94271 A45 1.90918 -0.00022 0.00016 -0.00072 -0.00056 1.90862 A46 1.90827 -0.00014 -0.00001 -0.00291 -0.00292 1.90535 A47 1.92457 0.00036 0.00005 0.00419 0.00424 1.92881 A48 1.91967 -0.00008 -0.00012 -0.00155 -0.00167 1.91800 A49 1.85632 0.00011 -0.00011 0.00211 0.00200 1.85832 A50 1.95809 0.00020 0.00084 -0.00346 -0.00265 1.95544 A51 1.93834 -0.00019 -0.00007 -0.00468 -0.00478 1.93356 A52 1.88560 -0.00024 0.00041 -0.00047 -0.00006 1.88554 A53 1.97053 -0.00053 -0.00056 -0.00294 -0.00353 1.96700 A54 1.82460 0.00086 -0.00029 0.01204 0.01175 1.83636 A55 1.87945 -0.00003 -0.00035 0.00086 0.00051 1.87997 A56 2.03713 -0.00076 -0.00002 -0.00274 -0.00277 2.03436 A57 1.93291 0.00029 -0.00009 0.00274 0.00266 1.93557 A58 1.91754 0.00013 0.00012 -0.00167 -0.00156 1.91598 A59 1.85336 0.00037 -0.00006 0.00343 0.00337 1.85672 A60 1.87541 0.00006 -0.00011 -0.00246 -0.00258 1.87283 A61 1.83569 -0.00001 0.00017 0.00109 0.00127 1.83696 A62 2.18831 -0.00352 -0.00042 -0.00913 -0.00956 2.17875 A63 1.96796 0.00048 0.00040 0.00019 0.00058 1.96854 A64 2.12676 0.00303 0.00004 0.00876 0.00879 2.13555 A65 1.90766 -0.00067 -0.00007 -0.00323 -0.00330 1.90436 A66 1.89750 -0.00018 0.00028 -0.00118 -0.00090 1.89660 A67 1.82591 0.00042 0.00053 0.00093 0.00146 1.82736 A68 2.18873 -0.00201 -0.00011 -0.00543 -0.00553 2.18320 A69 1.96901 0.00137 0.00015 0.00413 0.00428 1.97329 A70 2.12522 0.00064 -0.00004 0.00130 0.00126 2.12648 A71 1.84241 0.00193 -0.00021 0.00852 0.00831 1.85073 A72 2.28890 -0.00031 -0.00035 -0.00193 -0.00231 2.28659 A73 1.84234 -0.00035 -0.00010 -0.00357 -0.00365 1.83869 A74 0.44757 0.00004 -0.00028 0.00124 0.00096 0.44853 A75 2.66502 0.00008 0.00051 -0.00149 -0.00099 2.66402 A76 2.69890 -0.00005 0.00026 -0.00116 -0.00092 2.69798 D1 3.12016 -0.00005 0.00025 0.00742 0.00767 3.12783 D2 -1.03744 -0.00007 0.00016 0.00643 0.00658 -1.03086 D3 1.00048 -0.00012 0.00004 0.00565 0.00569 1.00617 D4 -1.05263 0.00006 0.00019 0.00905 0.00924 -1.04339 D5 1.07295 0.00003 0.00010 0.00805 0.00816 1.08111 D6 3.11088 -0.00002 -0.00002 0.00728 0.00726 3.11814 D7 0.98496 0.00010 0.00026 0.00895 0.00922 0.99418 D8 3.11054 0.00008 0.00017 0.00796 0.00813 3.11867 D9 -1.13472 0.00003 0.00006 0.00718 0.00724 -1.12748 D10 3.12281 -0.00008 -0.00040 0.00132 0.00092 3.12373 D11 -1.02578 -0.00012 -0.00018 0.00235 0.00216 -1.02361 D12 0.97532 0.00025 -0.00019 0.00674 0.00655 0.98187 D13 0.99765 0.00001 -0.00040 0.00132 0.00092 0.99857 D14 3.13225 -0.00002 -0.00018 0.00234 0.00216 3.13441 D15 -1.14985 0.00035 -0.00019 0.00674 0.00655 -1.14330 D16 -1.01507 -0.00021 -0.00043 -0.00061 -0.00104 -1.01611 D17 1.11953 -0.00025 -0.00021 0.00041 0.00020 1.11973 D18 3.12062 0.00013 -0.00022 0.00481 0.00459 3.12521 D19 2.99204 0.00022 0.00025 -0.00848 -0.00824 2.98380 D20 -1.05784 -0.00021 -0.00036 -0.01892 -0.01928 -1.07712 D21 0.98732 0.00004 -0.00031 -0.01114 -0.01145 0.97588 D22 0.85290 0.00004 0.00034 -0.00960 -0.00927 0.84363 D23 3.08619 -0.00040 -0.00028 -0.02003 -0.02030 3.06589 D24 -1.15182 -0.00014 -0.00022 -0.01226 -0.01247 -1.16430 D25 -1.15794 0.00027 0.00043 -0.00669 -0.00627 -1.16421 D26 1.07536 -0.00016 -0.00019 -0.01713 -0.01731 1.05805 D27 3.12052 0.00010 -0.00013 -0.00935 -0.00948 3.11105 D28 -3.06036 0.00044 -0.00239 0.02596 0.02356 -3.03680 D29 1.11642 0.00044 -0.00243 0.02402 0.02159 1.13801 D30 -0.94234 0.00019 -0.00255 0.02317 0.02063 -0.92171 D31 2.45254 -0.00087 0.01607 -0.09957 -0.08347 2.36907 D32 -0.74312 -0.00044 0.01739 -0.08713 -0.06974 -0.81286 D33 0.22945 -0.00064 0.01629 -0.08970 -0.07341 0.15604 D34 -2.96621 -0.00021 0.01761 -0.07726 -0.05967 -3.02588 D35 -1.79374 -0.00085 0.01683 -0.09781 -0.08097 -1.87471 D36 1.29379 -0.00042 0.01816 -0.08537 -0.06724 1.22655 D37 -3.06380 0.00056 -0.00115 0.00925 0.00811 -3.05569 D38 -1.07841 0.00058 -0.00041 0.00776 0.00736 -1.07105 D39 -0.82093 -0.00071 -0.00119 -0.00686 -0.00806 -0.82898 D40 1.16446 -0.00068 -0.00045 -0.00835 -0.00881 1.15565 D41 1.17173 0.00001 -0.00160 0.00207 0.00046 1.17219 D42 -3.12607 0.00003 -0.00086 0.00057 -0.00029 -3.12636 D43 3.01384 0.00098 0.00278 0.02136 0.02413 3.03797 D44 -0.11844 0.00070 0.00276 0.01226 0.01503 -0.10342 D45 -3.05260 -0.00068 -0.00217 -0.01581 -0.01801 -3.07061 D46 -3.06909 -0.00053 -0.00135 -0.00900 -0.01037 -3.07945 D47 0.03712 -0.00039 -0.00091 -0.00418 -0.00508 0.03204 D48 0.02063 -0.00024 -0.00010 0.00263 0.00256 0.02320 D49 0.19866 -0.00257 0.00086 -0.04408 -0.04305 0.15561 D50 2.22225 0.00218 0.01569 -0.01490 0.00062 2.22287 D51 -2.95083 -0.00234 0.00087 -0.03637 -0.03533 -2.98616 D52 -0.92724 0.00240 0.01570 -0.00719 0.00834 -0.91890 D53 2.56338 0.00059 0.01286 -0.01571 -0.00315 2.56022 D54 0.23600 0.00021 -0.00576 0.02027 0.01482 0.25083 D55 -0.56953 0.00034 0.01285 -0.02418 -0.01164 -0.58118 D56 -2.89691 -0.00005 -0.00577 0.01181 0.00634 -2.89057 D57 -3.12383 -0.00029 -0.00090 -0.00753 -0.00842 -3.13224 D58 -0.00900 -0.00004 0.00041 0.00368 0.00405 -0.00495 D59 0.08568 -0.00028 -0.00408 -0.03479 -0.03887 0.04681 D60 0.05070 0.00004 -0.00236 -0.02022 -0.02260 0.02810 D61 -3.01670 -0.00071 -0.00363 0.01211 0.00849 -3.00822 D62 1.04286 0.00000 -0.00349 0.02258 0.01910 1.06196 D63 -1.01464 0.00030 -0.00327 0.02450 0.02123 -0.99341 D64 -0.88487 -0.00042 -0.00344 0.01621 0.01277 -0.87210 D65 -3.10849 0.00029 -0.00330 0.02668 0.02338 -3.08511 D66 1.11719 0.00058 -0.00308 0.02861 0.02552 1.14271 D67 1.14144 -0.00050 -0.00349 0.01670 0.01321 1.15466 D68 -1.08218 0.00022 -0.00335 0.02718 0.02382 -1.05835 D69 -3.13969 0.00051 -0.00314 0.02910 0.02596 -3.11373 D70 -3.08585 0.00026 0.00055 0.01178 0.01232 -3.07353 D71 1.07444 0.00010 0.00072 0.00696 0.00768 1.08212 D72 -0.94591 -0.00013 0.00049 0.00502 0.00551 -0.94040 D73 1.07443 0.00031 0.00029 0.01051 0.01081 1.08523 D74 -1.04847 0.00015 0.00047 0.00569 0.00616 -1.04231 D75 -3.06882 -0.00008 0.00023 0.00376 0.00399 -3.06483 D76 -0.96744 0.00001 0.00047 0.00636 0.00684 -0.96060 D77 -3.09034 -0.00015 0.00065 0.00154 0.00219 -3.08814 D78 1.17250 -0.00038 0.00041 -0.00039 0.00002 1.17252 D79 -2.34084 0.00034 -0.01724 0.09291 0.07569 -2.26516 D80 0.81935 0.00119 -0.01831 0.10332 0.08500 0.90435 D81 -0.13452 -0.00020 -0.01710 0.08129 0.06421 -0.07032 D82 3.02567 0.00066 -0.01817 0.09170 0.07352 3.09919 D83 1.90335 0.00002 -0.01797 0.08811 0.07015 1.97350 D84 -1.21964 0.00088 -0.01904 0.09852 0.07946 -1.14018 D85 3.10881 0.00024 0.00056 0.01670 0.01727 3.12607 D86 1.12542 0.00020 -0.00017 0.01791 0.01775 1.14317 D87 0.89199 0.00056 -0.00007 0.02755 0.02748 0.91946 D88 -1.09140 0.00052 -0.00080 0.02876 0.02796 -1.06344 D89 -1.11314 -0.00018 0.00080 0.01400 0.01480 -1.09834 D90 -3.09653 -0.00022 0.00007 0.01521 0.01528 -3.08125 D91 -2.87994 0.00002 -0.00557 0.02373 0.01817 -2.86177 D92 0.28400 -0.00002 -0.00611 0.02367 0.01757 0.30156 D93 -0.71582 0.00017 -0.00575 0.02820 0.02245 -0.69337 D94 2.44812 0.00013 -0.00629 0.02814 0.02185 2.46996 D95 1.24159 0.00035 -0.00563 0.02993 0.02430 1.26588 D96 -1.87766 0.00031 -0.00617 0.02986 0.02369 -1.85397 D97 3.09305 -0.00007 0.00134 0.00079 0.00208 3.09513 D98 -0.03069 0.00083 0.00031 0.01100 0.01135 -0.01934 D99 3.10636 -0.00030 0.00062 -0.00464 -0.00402 3.10234 D100 3.14109 -0.00044 0.00010 -0.01153 -0.01143 3.12966 D101 -0.01381 -0.00030 0.00010 -0.00461 -0.00451 -0.01831 D102 0.02092 -0.00044 -0.00042 -0.01149 -0.01191 0.00901 D103 0.12693 -0.00026 -0.00343 -0.03526 -0.03867 0.08826 D104 0.04957 0.00004 -0.00231 -0.01977 -0.02209 0.02748 D105 -3.09127 -0.00026 -0.00039 -0.00793 -0.00834 -3.09961 D106 -0.01012 -0.00004 0.00047 0.00413 0.00456 -0.00557 Item Value Threshold Converged? Maximum Force 0.008709 0.002500 NO RMS Force 0.001477 0.001667 YES Maximum Displacement 0.468632 0.010000 NO RMS Displacement 0.096630 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531569 0.000000 3 C 1.531548 2.548832 0.000000 4 C 2.562773 1.539851 3.928717 0.000000 5 N 2.451669 3.822007 1.452757 5.014437 0.000000 6 C 3.921989 2.558071 5.102898 1.531467 6.335402 7 N 3.025586 2.476753 4.429001 1.459103 5.309346 8 C 3.646313 4.888262 2.352008 6.190743 1.280136 9 O 4.925006 3.603420 6.140684 2.437137 7.353202 10 O 4.271040 2.866698 5.208078 2.414103 6.510158 11 N 4.775455 6.142169 3.669754 7.333393 2.338188 12 N 4.348633 5.290968 2.840104 6.745172 2.398463 13 C 12.936886 11.505238 13.592005 11.016440 14.951836 14 C 14.454200 13.012095 15.089773 12.524985 16.458803 15 C 12.430366 11.040174 12.942286 10.738530 14.289498 16 C 15.151556 13.697752 15.902914 13.061088 17.267758 17 N 14.823859 13.357670 15.359388 12.983210 16.759592 18 C 10.958771 9.591819 11.456021 9.343931 12.792436 19 O 15.951771 14.472082 16.708450 13.819112 18.093810 20 O 14.957312 13.544744 15.794764 12.807712 17.117420 21 O 10.577478 9.287083 10.954862 9.199138 12.253177 22 O 10.202937 8.781969 10.830716 8.386806 12.190333 23 H 1.098468 2.166221 2.149125 2.809104 2.664822 24 H 1.094098 2.168090 2.155483 2.791757 2.682439 25 H 2.168642 1.095321 2.793752 2.155338 4.126603 26 H 2.170571 1.101716 2.781873 2.160053 4.128618 27 H 2.157300 2.771312 1.106364 4.202332 2.122093 28 H 2.161723 2.756717 1.108496 4.202538 2.125720 29 H 2.749891 2.149409 4.183948 1.102417 5.091478 30 H 3.970272 3.355595 5.415870 2.031836 6.261940 31 H 3.360104 2.678446 4.555378 2.032155 5.518948 32 H 5.227038 3.788888 6.140885 3.230055 7.465819 33 H 4.661241 6.133590 3.836490 7.165356 2.387268 34 H 5.486542 6.812769 4.303038 8.043890 3.049417 35 H 5.211108 6.148618 3.728334 7.600068 3.185033 36 H 4.019029 4.708833 2.503319 6.220367 2.618928 37 H 12.799246 11.401682 13.539148 10.812353 14.862402 38 H 12.476339 11.005601 13.162008 10.482204 14.548477 39 H 14.951915 13.548566 15.557321 13.094672 16.898313 40 H 12.982427 11.645958 13.465168 11.371919 14.772589 41 H 12.787774 11.381637 13.208756 11.179970 14.579622 42 H 15.840274 14.371378 16.373681 13.986847 17.775422 43 H 14.522878 13.029566 15.081883 12.628635 16.501566 44 H 15.567328 14.152930 16.459118 13.343369 17.777630 45 H 9.270252 7.867418 9.882619 7.524132 11.234004 6 7 8 9 10 6 C 0.000000 7 N 2.484334 0.000000 8 C 7.432977 6.537878 0.000000 9 O 1.211352 2.808731 8.474185 0.000000 10 O 1.360614 3.688097 7.484798 2.250000 0.000000 11 N 8.655060 7.578836 1.419591 9.688554 8.746743 12 N 7.805381 7.223743 1.387233 8.854907 7.698080 13 C 9.555816 11.975725 15.692356 9.274625 8.724832 14 C 11.051292 13.452974 17.181163 10.723177 10.245021 15 C 9.348540 11.820911 14.935263 9.249982 8.357645 16 C 11.561661 13.880661 18.065878 11.100834 10.889855 17 N 11.508124 13.896519 17.422651 11.182613 10.697588 18 C 8.000830 10.483208 13.438049 8.011720 6.942488 19 O 12.300527 14.563354 18.900122 11.760730 11.702701 20 O 11.336282 13.622305 17.964367 10.875314 10.692268 21 O 7.970474 10.437216 12.817685 8.161798 6.788082 22 O 6.969709 9.434603 12.931537 6.850423 6.038542 23 H 4.175954 3.399785 3.853618 5.227826 4.425726 24 H 4.258780 2.683297 3.923605 5.078044 4.894689 25 H 2.698741 3.404887 5.043899 3.865269 2.449301 26 H 2.844061 2.721913 5.081680 3.680783 3.227098 27 H 5.248858 4.554041 2.728923 6.180832 5.418773 28 H 5.164243 5.005935 2.652773 6.288261 4.975589 29 H 2.101857 2.076516 6.290211 3.005682 2.701337 30 H 2.589793 1.019424 7.507698 2.541314 3.899561 31 H 2.729500 1.020854 6.676597 2.868154 3.936685 32 H 1.872896 4.353918 8.420427 2.264070 0.973293 33 H 8.573414 7.279381 1.990668 9.565884 8.785468 34 H 9.355158 8.199362 2.023447 10.349788 9.483711 35 H 8.629906 8.149576 2.026020 9.714434 8.423924 36 H 7.143870 6.823088 2.034221 8.196939 6.944082 37 H 9.370206 11.769285 15.650825 9.084747 8.563770 38 H 8.986564 11.358770 15.320154 8.611248 8.254274 39 H 11.656058 14.089766 17.589884 11.406464 10.774617 40 H 10.031676 12.514114 15.385215 10.009450 8.976372 41 H 9.793921 12.248809 15.170160 9.697127 8.802707 42 H 12.505680 14.883020 18.432751 12.154983 11.709994 43 H 11.134404 13.465733 17.189684 10.732601 10.409818 44 H 11.868406 14.085321 18.660438 11.332671 11.308002 45 H 6.148648 8.628682 11.972031 6.139787 5.145497 11 12 13 14 15 11 N 0.000000 12 N 2.327272 0.000000 13 C 16.994427 15.504185 0.000000 14 C 18.491222 16.955266 1.540611 0.000000 15 C 16.228772 14.654708 1.532027 2.536934 0.000000 16 C 19.371879 17.923933 2.547936 1.532052 3.900312 17 N 18.765433 17.096520 2.468285 1.457751 2.972491 18 C 14.724443 13.177957 2.590208 3.928285 1.512998 19 O 20.227348 18.742923 3.563708 2.436576 4.878158 20 O 19.230516 17.915352 2.887128 2.405988 4.277974 21 O 14.076210 12.500386 3.719264 4.946888 2.419597 22 O 14.236267 12.765195 2.763392 4.272925 2.402213 23 H 4.796212 4.712432 13.027948 14.561590 12.520198 24 H 4.906119 4.776019 13.602628 15.112298 13.182976 25 H 6.332494 5.271588 10.868895 12.380850 10.299218 26 H 6.404647 5.302912 11.549907 13.021873 11.089638 27 H 4.089883 2.869472 13.641828 15.110463 12.998987 28 H 3.983346 2.780309 13.039894 14.530608 12.296435 29 H 7.318780 6.969019 11.163375 12.689261 10.884131 30 H 8.507327 8.224960 11.743821 13.201154 11.713359 31 H 7.782245 7.236248 12.004194 13.450738 11.854064 32 H 9.698628 8.575162 7.809946 9.323314 7.513305 33 H 1.020057 3.187111 17.216215 18.730139 16.522098 34 H 1.023800 2.525706 17.703776 19.187068 16.925194 35 H 2.451750 1.012044 16.007604 17.446204 15.089162 36 H 3.227847 1.010484 14.567789 16.006736 13.705262 37 H 16.918234 15.549858 1.093071 2.164383 2.171526 38 H 16.648429 15.143871 1.097032 2.164912 2.166646 39 H 18.872481 17.353436 2.153662 1.101752 2.729149 40 H 16.641906 15.099617 2.179220 2.809841 1.096820 41 H 16.488879 14.800126 2.165075 2.728640 1.096907 42 H 19.776739 18.093490 3.352996 2.033861 3.898547 43 H 18.553064 16.873247 2.699869 2.029816 3.363847 44 H 19.923919 18.650175 3.793965 3.229610 5.226856 45 H 13.270806 11.818923 3.724720 5.236089 3.215053 16 17 18 19 20 16 C 0.000000 17 N 2.489175 0.000000 18 C 5.134638 4.356874 0.000000 19 O 1.211896 2.809918 6.124898 0.000000 20 O 1.354333 3.685530 5.316923 2.249400 0.000000 21 O 6.232828 5.286791 1.209146 7.240573 6.390012 22 O 5.183685 4.785796 1.365067 6.108158 5.256995 23 H 15.245181 15.024339 11.036934 16.098873 14.964814 24 H 15.737048 15.482186 11.736964 16.494112 15.531909 25 H 13.150291 12.726666 8.821335 13.973077 13.010368 26 H 13.718972 13.257997 9.676586 14.427899 13.663877 27 H 15.931429 15.285637 11.541768 16.679609 15.906554 28 H 15.417553 14.792512 10.799139 16.261039 15.325604 29 H 13.208217 13.252447 9.476879 14.026484 12.854054 30 H 13.523823 13.708303 10.433321 14.184381 13.205669 31 H 13.887885 13.797430 10.545571 14.510204 13.719442 32 H 9.939769 9.785263 6.140347 10.739113 9.757107 33 H 19.546714 19.062598 15.014779 20.401967 19.349010 34 H 20.082987 19.403993 15.430130 20.910965 19.987727 35 H 18.464917 17.580965 13.615710 19.310655 18.459732 36 H 16.992810 16.121324 12.237824 17.803155 17.016699 37 H 2.708419 3.403657 2.881427 3.851250 2.494783 38 H 2.833692 2.719119 2.821624 3.614358 3.272624 39 H 2.108803 2.077560 4.179872 3.044012 2.661539 40 H 4.182862 3.378728 2.104348 5.232074 4.432184 41 H 4.199516 2.580820 2.116535 4.987939 4.867314 42 H 2.636633 1.019166 5.331032 2.630403 3.914108 43 H 2.692410 1.020971 4.548159 2.771829 3.927952 44 H 1.874374 4.360136 6.238649 2.273955 0.974543 45 H 6.143008 5.717832 1.874199 7.068617 6.152340 21 22 23 24 25 21 O 0.000000 22 O 2.250973 0.000000 23 H 10.623024 10.312334 0.000000 24 H 11.430673 10.900625 1.754216 0.000000 25 H 8.423852 8.115796 2.516282 3.074758 0.000000 26 H 9.412733 8.848376 3.078634 2.537414 1.756822 27 H 11.078370 10.896637 3.059017 2.503062 3.118130 28 H 10.212464 10.279088 2.507948 3.065743 2.545740 29 H 9.293317 8.559127 2.542740 3.061261 2.503262 30 H 10.488066 9.312118 4.194869 3.628845 4.162349 31 H 10.532965 9.480442 3.992126 2.957420 3.642027 32 H 6.101721 5.157553 5.393763 5.810786 3.376756 33 H 14.416501 14.459622 4.577450 4.629059 6.444098 34 H 14.782793 14.944520 5.641723 5.521871 7.050257 35 H 12.868583 13.288949 5.449643 5.692333 6.021810 36 H 11.564042 11.838926 4.478814 4.594138 4.573243 37 H 3.953912 2.880486 12.809671 13.455165 10.777773 38 H 4.022693 2.536962 12.636536 13.084184 10.442278 39 H 5.033146 4.774009 15.000785 15.657892 12.859216 40 H 2.611922 3.210886 13.002094 13.780654 10.849235 41 H 2.806503 3.007515 12.954623 13.542209 10.639053 42 H 6.220971 5.792335 16.042206 16.493126 13.744693 43 H 5.555332 4.723827 14.780681 15.129387 12.461866 44 H 7.331489 6.078845 15.575323 16.096273 13.669773 45 H 2.262185 0.972749 9.370110 9.993738 7.171716 26 27 28 29 30 26 H 0.000000 27 H 2.546649 0.000000 28 H 3.074371 1.767730 0.000000 29 H 3.056543 4.708126 4.378123 0.000000 30 H 3.624998 5.571135 5.950439 2.396251 0.000000 31 H 2.489862 4.429052 5.173774 2.926195 1.617183 32 H 4.015340 6.287799 5.880078 3.521194 4.404070 33 H 6.475683 4.353541 4.325709 7.077256 8.155543 34 H 6.940542 4.497265 4.669934 8.122497 9.147307 35 H 6.216796 3.849963 3.496483 7.751891 9.140117 36 H 4.655657 2.415630 2.197999 6.515918 7.822832 37 H 11.539384 13.666585 13.003029 10.864068 11.479327 38 H 10.978393 13.149758 12.676081 10.711067 11.108452 39 H 13.617587 15.630978 14.943200 13.191933 13.856617 40 H 11.765357 13.584265 12.763620 11.436841 12.418589 41 H 11.337950 13.186254 12.552052 11.412336 12.193862 42 H 14.262368 16.290996 15.805116 14.256076 14.678118 43 H 12.867620 14.953744 14.572244 12.963743 13.261639 44 H 14.267286 16.565926 16.033103 13.388925 13.612621 45 H 7.965830 9.973390 9.319260 7.686186 8.561700 31 32 33 34 35 31 H 0.000000 32 H 4.520406 0.000000 33 H 7.552813 9.753254 0.000000 34 H 8.303540 10.423377 1.655323 0.000000 35 H 8.202799 9.289082 3.440965 2.560229 0.000000 36 H 6.792636 7.782806 3.997918 3.516247 1.680110 37 H 11.881182 7.656675 17.087812 17.670613 16.057963 38 H 11.322144 7.310137 16.854253 17.329804 15.700356 39 H 14.141033 9.883032 19.125799 19.590823 17.795106 40 H 12.608309 8.175795 16.946654 17.363253 15.478171 41 H 12.202153 7.971707 16.833642 17.137242 15.223872 42 H 14.775289 10.793538 20.078939 20.410852 18.571194 43 H 13.309657 9.482290 18.835996 19.166223 17.402579 44 H 14.178597 10.366896 20.009855 20.683081 19.221047 45 H 8.700593 4.301756 13.494942 13.985975 12.342229 36 37 38 39 40 36 H 0.000000 37 H 14.643313 0.000000 38 H 14.204235 1.754529 0.000000 39 H 16.411393 2.509867 3.060657 0.000000 40 H 14.163371 2.521762 3.082102 2.548248 0.000000 41 H 13.827311 3.073686 2.546761 2.996420 1.743312 42 H 17.115102 4.172547 3.644283 2.373112 4.141421 43 H 15.896478 3.662488 2.521703 2.925248 4.016397 44 H 17.760899 3.402678 4.032751 3.507395 5.404942 45 H 10.900562 3.759281 3.489472 5.691840 3.907906 41 42 43 44 45 41 H 0.000000 42 H 3.493696 0.000000 43 H 2.936162 1.615296 0.000000 44 H 5.776758 4.445426 4.498363 0.000000 45 H 3.760479 6.729445 5.639729 6.957900 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.176980 0.758066 -0.244974 2 6 0 4.721209 0.849160 0.222077 3 6 0 6.881651 -0.502583 0.264772 4 6 0 4.007795 2.122578 -0.268422 5 7 0 8.248532 -0.553018 -0.224712 6 6 0 2.502222 2.104327 0.011414 7 7 0 4.653051 3.324834 0.248497 8 6 0 8.946294 -1.600140 0.010689 9 8 0 1.866701 3.036172 0.453176 10 8 0 1.910324 0.929237 -0.335127 11 7 0 10.239051 -1.732901 -0.560619 12 7 0 8.607314 -2.696163 0.790586 13 6 0 -6.702912 -0.453332 -0.182263 14 6 0 -8.206803 -0.623112 0.105778 15 6 0 -5.985849 -1.806817 -0.213966 16 6 0 -8.973104 0.695112 -0.043396 17 7 0 -8.417084 -1.252282 1.403840 18 6 0 -4.484437 -1.772847 -0.397730 19 8 0 -9.736978 1.148834 0.780815 20 8 0 -8.737862 1.307454 -1.228266 21 8 0 -3.801754 -2.718234 -0.717453 22 8 0 -3.941490 -0.547687 -0.137731 23 1 0 6.216470 0.759243 -1.342731 24 1 0 6.735033 1.640199 0.082851 25 1 0 4.157311 -0.022862 -0.126240 26 1 0 4.677083 0.823936 1.322620 27 1 0 6.850145 -0.503058 1.370687 28 1 0 6.302561 -1.391712 -0.055958 29 1 0 4.087804 2.149817 -1.367594 30 1 0 4.105114 4.138051 -0.030192 31 1 0 4.602791 3.312091 1.268032 32 1 0 0.959105 1.059518 -0.175413 33 1 0 10.489730 -0.844031 -0.993731 34 1 0 10.934649 -1.944252 0.160243 35 1 0 8.984150 -3.575342 0.460023 36 1 0 7.628864 -2.764733 1.033508 37 1 0 -6.572985 0.071310 -1.132355 38 1 0 -6.258277 0.186674 0.589859 39 1 0 -8.627979 -1.290962 -0.662626 40 1 0 -6.381539 -2.440527 -1.016994 41 1 0 -6.188705 -2.356129 0.713563 42 1 0 -9.418133 -1.338596 1.574571 43 1 0 -8.083765 -0.618822 2.131857 44 1 0 -9.300398 2.103205 -1.236472 45 1 0 -2.984883 -0.654998 -0.277841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4556356 0.0340606 0.0321735 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1553.0351640060 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.13953989 A.U. after 12 cycles Convg = 0.6324D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006746960 RMS 0.000855310 Step number 13 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 3.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00230 0.00230 0.00231 0.00234 Eigenvalues --- 0.00270 0.00302 0.00355 0.00727 0.00742 Eigenvalues --- 0.01359 0.01424 0.01458 0.01780 0.02000 Eigenvalues --- 0.02391 0.02474 0.02521 0.03048 0.03251 Eigenvalues --- 0.03369 0.03412 0.03442 0.03609 0.03789 Eigenvalues --- 0.03826 0.03904 0.03967 0.03979 0.04133 Eigenvalues --- 0.04390 0.04535 0.04655 0.04681 0.04721 Eigenvalues --- 0.04729 0.04781 0.05037 0.05165 0.05329 Eigenvalues --- 0.05439 0.05863 0.06215 0.06820 0.06851 Eigenvalues --- 0.08072 0.08289 0.08371 0.10340 0.11507 Eigenvalues --- 0.12019 0.12189 0.12248 0.13339 0.13591 Eigenvalues --- 0.13953 0.15658 0.15738 0.15900 0.15993 Eigenvalues --- 0.16000 0.16004 0.16014 0.16033 0.16081 Eigenvalues --- 0.16475 0.16799 0.18063 0.18359 0.19191 Eigenvalues --- 0.19249 0.19453 0.21802 0.21902 0.21964 Eigenvalues --- 0.22068 0.22284 0.24330 0.24844 0.24989 Eigenvalues --- 0.24998 0.25056 0.25346 0.26075 0.27067 Eigenvalues --- 0.27267 0.27287 0.27434 0.27547 0.27982 Eigenvalues --- 0.28992 0.34203 0.34255 0.34279 0.34298 Eigenvalues --- 0.34335 0.34365 0.34382 0.34401 0.34405 Eigenvalues --- 0.34415 0.34456 0.34488 0.35548 0.36243 Eigenvalues --- 0.37080 0.37513 0.37947 0.43975 0.43985 Eigenvalues --- 0.44004 0.44020 0.46878 0.50174 0.57020 Eigenvalues --- 0.58916 0.61134 0.61183 0.63285 0.68122 Eigenvalues --- 0.71699 0.76429 0.77345 0.79019 0.91137 Eigenvalues --- 0.91922 0.93896 0.94291 1.023921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.936 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.14424 -1.14424 Cosine: 0.936 > 0.500 Length: 1.069 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.15625437 RMS(Int)= 0.00732363 Iteration 2 RMS(Cart)= 0.01630474 RMS(Int)= 0.00016800 Iteration 3 RMS(Cart)= 0.00007510 RMS(Int)= 0.00016591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89425 0.00011 0.00118 -0.00018 0.00101 2.89525 R2 2.89421 -0.00012 0.00008 -0.00066 -0.00058 2.89362 R3 2.07580 -0.00007 0.00009 -0.00055 -0.00046 2.07534 R4 2.06754 0.00011 -0.00029 0.00066 0.00036 2.06791 R5 2.90990 0.00015 -0.00062 0.00219 0.00157 2.91146 R6 2.06986 0.00018 0.00114 0.00044 0.00159 2.07144 R7 2.08194 -0.00012 -0.00030 -0.00021 -0.00051 2.08143 R8 2.74531 0.00062 0.00397 0.00137 0.00534 2.75065 R9 2.09072 -0.00063 -0.00221 -0.00231 -0.00452 2.08620 R10 2.09475 -0.00012 -0.00240 0.00102 -0.00138 2.09337 R11 2.89405 0.00120 0.00533 0.00270 0.00803 2.90208 R12 2.75731 -0.00026 0.00090 -0.00269 -0.00180 2.75551 R13 2.08327 -0.00061 -0.00212 -0.00181 -0.00393 2.07934 R14 2.41911 -0.00127 -0.00573 0.00096 -0.00478 2.41433 R15 2.28912 0.00135 0.00232 0.00099 0.00331 2.29243 R16 2.57119 -0.00177 -0.00218 -0.00368 -0.00586 2.56533 R17 1.92643 -0.00015 -0.00031 -0.00037 -0.00069 1.92574 R18 1.92913 -0.00023 -0.00033 -0.00067 -0.00100 1.92813 R19 2.68264 -0.00675 -0.00661 -0.00944 -0.01605 2.66659 R20 2.62149 0.00448 0.01339 0.00641 0.01980 2.64129 R21 1.83926 0.00261 0.00677 0.00196 0.00873 1.84799 R22 9.72358 0.00006 0.12991 0.11762 0.24753 9.97111 R23 1.92763 -0.00286 -0.00594 -0.00351 -0.00945 1.91818 R24 1.93470 -0.00412 -0.00834 -0.00594 -0.01428 1.92042 R25 1.91249 0.00108 0.00541 0.00126 0.00667 1.91915 R26 1.90954 0.00105 0.00562 0.00103 0.00665 1.91619 R27 2.91133 0.00032 -0.00066 0.00402 0.00336 2.91469 R28 2.89511 0.00004 -0.00127 0.00098 -0.00029 2.89482 R29 2.06561 0.00032 0.00152 0.00104 0.00257 2.06817 R30 2.07309 -0.00005 -0.00055 0.00009 -0.00046 2.07263 R31 2.89516 0.00064 0.00532 0.00012 0.00545 2.90061 R32 2.75475 0.00024 0.00119 -0.00033 0.00086 2.75562 R33 2.08201 -0.00067 -0.00225 -0.00230 -0.00455 2.07746 R34 2.85915 0.00004 0.00211 -0.00040 0.00171 2.86086 R35 2.07269 -0.00020 -0.00033 -0.00117 -0.00150 2.07119 R36 2.07285 0.00011 0.00014 0.00059 0.00073 2.07359 R37 2.29015 -0.00011 0.00072 -0.00042 0.00030 2.29045 R38 2.55932 0.00090 0.00355 -0.00098 0.00258 2.56190 R39 1.92594 -0.00011 -0.00037 -0.00027 -0.00064 1.92531 R40 1.92936 -0.00024 -0.00053 -0.00061 -0.00114 1.92821 R41 2.28496 0.00195 0.00280 0.00208 0.00487 2.28983 R42 2.57960 -0.00320 -0.00449 -0.00534 -0.00983 2.56978 R43 1.84162 0.00165 0.00511 0.00097 0.00608 1.84770 R44 9.74636 0.00016 0.13049 0.11841 0.24891 9.99527 R45 1.83823 0.00274 0.00715 0.00237 0.00952 1.84775 A1 1.96578 0.00002 -0.00344 0.00224 -0.00121 1.96457 A2 1.91650 -0.00006 -0.00001 -0.00065 -0.00066 1.91584 A3 1.92355 0.00000 -0.00028 -0.00064 -0.00092 1.92263 A4 1.89332 0.00006 0.00323 -0.00064 0.00259 1.89590 A5 1.90630 -0.00008 0.00066 -0.00206 -0.00141 1.90489 A6 1.85484 0.00007 0.00012 0.00172 0.00184 1.85667 A7 1.97406 0.00007 0.00480 -0.00307 0.00173 1.97578 A8 1.92305 -0.00003 0.00058 0.00111 0.00169 1.92475 A9 1.91913 -0.00004 -0.00043 -0.00206 -0.00249 1.91664 A10 1.89501 0.00005 -0.00388 0.00438 0.00050 1.89551 A11 1.89502 -0.00012 -0.00056 -0.00304 -0.00361 1.89141 A12 1.85336 0.00007 -0.00091 0.00309 0.00218 1.85554 A13 1.92766 -0.00045 -0.00482 -0.00065 -0.00547 1.92219 A14 1.89647 0.00050 0.00341 0.00231 0.00568 1.90215 A15 1.90029 -0.00025 0.00195 -0.00299 -0.00105 1.89924 A16 1.94290 -0.00036 0.00180 -0.01165 -0.00983 1.93307 A17 1.94571 0.00056 -0.00370 0.01128 0.00759 1.95330 A18 1.84835 0.00004 0.00185 0.00174 0.00358 1.85193 A19 1.96861 -0.00081 -0.01291 -0.00774 -0.02067 1.94794 A20 1.94300 0.00007 0.00066 -0.00417 -0.00365 1.93935 A21 1.88011 0.00006 0.00451 -0.00380 0.00084 1.88095 A22 1.96042 0.00038 -0.00189 0.00487 0.00273 1.96315 A23 1.82743 0.00051 0.00653 0.01128 0.01781 1.84525 A24 1.87630 -0.00015 0.00485 0.00054 0.00531 1.88161 A25 2.07064 0.00003 -0.00055 0.00417 0.00362 2.07426 A26 2.18125 -0.00020 -0.00555 0.00421 -0.00137 2.17988 A27 1.97297 0.00001 0.00090 -0.00368 -0.00282 1.97015 A28 2.12825 0.00019 0.00530 -0.00092 0.00435 2.13259 A29 1.89943 0.00020 -0.00297 0.00468 0.00172 1.90115 A30 1.89838 -0.00032 0.00018 -0.00440 -0.00422 1.89416 A31 1.83022 0.00004 0.00051 -0.00257 -0.00206 1.82816 A32 2.09308 0.00042 -0.00301 0.00491 0.00189 2.09497 A33 2.23503 -0.00080 -0.00031 -0.00220 -0.00253 2.23250 A34 1.95507 0.00038 0.00336 -0.00272 0.00064 1.95571 A35 1.84186 0.00049 0.00093 0.00484 0.00583 1.84769 A36 2.31438 0.00041 0.00237 0.00504 0.00735 2.32173 A37 0.47258 -0.00008 0.00126 0.00018 0.00146 0.47404 A38 1.88933 -0.00036 0.00030 0.00525 0.00467 1.89401 A39 1.93335 0.00212 0.03200 0.00491 0.03610 1.96945 A40 1.88797 0.00158 0.02660 0.01593 0.04098 1.92895 A41 1.99516 0.00015 -0.00616 -0.00850 -0.01499 1.98016 A42 2.01017 -0.00004 -0.00228 -0.00757 -0.01018 1.99999 A43 1.96072 0.00018 -0.00759 -0.00370 -0.01179 1.94893 A44 1.94271 0.00034 -0.00116 0.00351 0.00235 1.94506 A45 1.90862 -0.00018 -0.00064 -0.00192 -0.00257 1.90605 A46 1.90535 -0.00018 -0.00334 -0.00118 -0.00452 1.90083 A47 1.92881 -0.00004 0.00485 -0.00234 0.00251 1.93132 A48 1.91800 -0.00008 -0.00191 0.00061 -0.00131 1.91669 A49 1.85832 0.00013 0.00229 0.00118 0.00347 1.86178 A50 1.95544 -0.00069 -0.00303 -0.01378 -0.01688 1.93856 A51 1.93356 0.00020 -0.00546 0.00093 -0.00466 1.92890 A52 1.88554 -0.00002 -0.00007 -0.00110 -0.00107 1.88447 A53 1.96700 0.00016 -0.00404 0.00375 -0.00051 1.96649 A54 1.83636 0.00052 0.01345 0.00700 0.02045 1.85681 A55 1.87997 -0.00014 0.00059 0.00406 0.00460 1.88457 A56 2.03436 -0.00022 -0.00317 -0.00102 -0.00422 2.03015 A57 1.93557 0.00018 0.00304 0.00129 0.00435 1.93991 A58 1.91598 -0.00019 -0.00178 -0.00419 -0.00602 1.90996 A59 1.85672 -0.00003 0.00385 -0.00272 0.00115 1.85787 A60 1.87283 0.00013 -0.00295 0.00135 -0.00166 1.87118 A61 1.83696 0.00018 0.00145 0.00616 0.00762 1.84459 A62 2.17875 -0.00039 -0.01094 0.00769 -0.00327 2.17548 A63 1.96854 -0.00076 0.00066 -0.00950 -0.00886 1.95968 A64 2.13555 0.00115 0.01006 0.00208 0.01212 2.14767 A65 1.90436 0.00022 -0.00378 0.00592 0.00214 1.90650 A66 1.89660 -0.00021 -0.00103 -0.00251 -0.00355 1.89305 A67 1.82736 0.00002 0.00166 -0.00260 -0.00094 1.82643 A68 2.18320 -0.00084 -0.00633 -0.00197 -0.00830 2.17490 A69 1.97329 0.00053 0.00490 0.00028 0.00517 1.97846 A70 2.12648 0.00031 0.00144 0.00152 0.00296 2.12944 A71 1.85073 0.00064 0.00951 0.00073 0.01025 1.86097 A72 2.28659 -0.00006 -0.00264 0.00188 -0.00080 2.28579 A73 1.83869 -0.00002 -0.00417 0.00225 -0.00188 1.83681 A74 0.44853 -0.00004 0.00110 -0.00030 0.00080 0.44934 A75 2.66402 0.00009 -0.00113 -0.00022 -0.00140 2.66262 A76 2.69798 0.00003 -0.00106 0.00028 -0.00081 2.69717 D1 3.12783 -0.00013 0.00878 -0.00920 -0.00042 3.12740 D2 -1.03086 -0.00004 0.00753 -0.00487 0.00267 -1.02819 D3 1.00617 0.00001 0.00651 -0.00167 0.00484 1.01101 D4 -1.04339 -0.00009 0.01058 -0.00897 0.00160 -1.04178 D5 1.08111 0.00001 0.00933 -0.00464 0.00469 1.08580 D6 3.11814 0.00005 0.00831 -0.00145 0.00686 3.12500 D7 0.99418 -0.00004 0.01055 -0.00764 0.00290 0.99708 D8 3.11867 0.00005 0.00930 -0.00331 0.00599 3.12467 D9 -1.12748 0.00010 0.00828 -0.00011 0.00816 -1.11932 D10 3.12373 0.00023 0.00105 0.01851 0.01957 -3.13989 D11 -1.02361 -0.00018 0.00248 0.00514 0.00761 -1.01601 D12 0.98187 -0.00000 0.00750 0.00684 0.01434 0.99621 D13 0.99857 0.00026 0.00105 0.01832 0.01938 1.01795 D14 3.13441 -0.00015 0.00247 0.00495 0.00742 -3.14136 D15 -1.14330 0.00002 0.00749 0.00665 0.01415 -1.12914 D16 -1.01611 0.00019 -0.00119 0.01774 0.01655 -0.99956 D17 1.11973 -0.00022 0.00023 0.00437 0.00459 1.12432 D18 3.12521 -0.00004 0.00525 0.00607 0.01132 3.13653 D19 2.98380 0.00018 -0.00943 0.04253 0.03305 3.01685 D20 -1.07712 0.00009 -0.02206 0.03941 0.01741 -1.05971 D21 0.97588 -0.00003 -0.01310 0.03540 0.02229 0.99817 D22 0.84363 0.00013 -0.01061 0.04001 0.02935 0.87298 D23 3.06589 0.00004 -0.02323 0.03689 0.01372 3.07961 D24 -1.16430 -0.00008 -0.01427 0.03288 0.01860 -1.14570 D25 -1.16421 0.00008 -0.00718 0.03566 0.02843 -1.13578 D26 1.05805 -0.00001 -0.01981 0.03254 0.01280 1.07085 D27 3.11105 -0.00012 -0.01084 0.02853 0.01767 3.12872 D28 -3.03680 0.00035 0.02696 0.01777 0.04475 -2.99205 D29 1.13801 0.00026 0.02470 0.02306 0.04773 1.18574 D30 -0.92171 0.00009 0.02361 0.02114 0.04476 -0.87695 D31 2.36907 -0.00051 -0.09551 -0.07806 -0.17346 2.19560 D32 -0.81286 -0.00050 -0.07980 -0.08908 -0.16882 -0.98168 D33 0.15604 -0.00025 -0.08399 -0.07002 -0.15399 0.00205 D34 -3.02588 -0.00024 -0.06828 -0.08105 -0.14935 3.10795 D35 -1.87471 -0.00055 -0.09265 -0.07971 -0.17243 -2.04714 D36 1.22655 -0.00054 -0.07693 -0.09074 -0.16779 1.05876 D37 -3.05569 0.00018 0.00928 -0.01460 -0.00528 -3.06097 D38 -1.07105 0.00016 0.00842 -0.01748 -0.00902 -1.08007 D39 -0.82898 -0.00056 -0.00922 -0.02452 -0.03378 -0.86276 D40 1.15565 -0.00058 -0.01008 -0.02739 -0.03751 1.11814 D41 1.17219 0.00016 0.00053 -0.00798 -0.00746 1.16474 D42 -3.12636 0.00015 -0.00033 -0.01086 -0.01119 -3.13755 D43 3.03797 -0.00034 0.02762 -0.04576 -0.01815 3.01982 D44 -0.10342 -0.00020 0.01720 -0.03217 -0.01496 -0.11838 D45 -3.07061 -0.00033 -0.02061 -0.00083 -0.02151 -3.09212 D46 -3.07945 -0.00025 -0.01186 0.00059 -0.01128 -3.09074 D47 0.03204 -0.00033 -0.00581 -0.01135 -0.01715 0.01489 D48 0.02320 -0.00025 0.00293 -0.00993 -0.00693 0.01627 D49 0.15561 -0.00120 -0.04926 -0.01106 -0.06092 0.09468 D50 2.22287 0.00173 0.00071 0.01438 0.01570 2.23857 D51 -2.98616 -0.00132 -0.04042 -0.02261 -0.06364 -3.04980 D52 -0.91890 0.00161 0.00954 0.00283 0.01298 -0.90592 D53 2.56022 0.00033 -0.00361 -0.01642 -0.01985 2.54038 D54 0.25083 -0.00005 0.01696 0.00596 0.02276 0.27358 D55 -0.58118 0.00046 -0.01332 -0.00371 -0.01687 -0.59804 D56 -2.89057 0.00009 0.00725 0.01867 0.02574 -2.86483 D57 -3.13224 -0.00014 -0.00963 -0.00434 -0.01393 3.13701 D58 -0.00495 -0.00001 0.00464 -0.00197 0.00258 -0.00237 D59 0.04681 -0.00012 -0.04447 0.00850 -0.03597 0.01084 D60 0.02810 0.00004 -0.02586 0.01154 -0.01435 0.01375 D61 -3.00822 -0.00015 0.00971 -0.00492 0.00483 -3.00339 D62 1.06196 0.00001 0.02185 0.00006 0.02187 1.08383 D63 -0.99341 0.00008 0.02429 -0.00472 0.01959 -0.97383 D64 -0.87210 -0.00010 0.01461 -0.00685 0.00780 -0.86430 D65 -3.08511 0.00007 0.02675 -0.00187 0.02483 -3.06027 D66 1.14271 0.00014 0.02920 -0.00665 0.02255 1.16526 D67 1.15466 -0.00015 0.01512 -0.00717 0.00799 1.16264 D68 -1.05835 0.00002 0.02726 -0.00218 0.02503 -1.03333 D69 -3.11373 0.00009 0.02970 -0.00697 0.02275 -3.09098 D70 -3.07353 0.00003 0.01410 -0.01046 0.00363 -3.06990 D71 1.08212 0.00010 0.00878 -0.00708 0.00171 1.08382 D72 -0.94040 -0.00011 0.00630 -0.01284 -0.00652 -0.94692 D73 1.08523 0.00005 0.01237 -0.00880 0.00355 1.08879 D74 -1.04231 0.00012 0.00705 -0.00542 0.00163 -1.04068 D75 -3.06483 -0.00009 0.00457 -0.01118 -0.00659 -3.07142 D76 -0.96060 -0.00003 0.00782 -0.00922 -0.00141 -0.96201 D77 -3.08814 0.00004 0.00251 -0.00584 -0.00333 -3.09147 D78 1.17252 -0.00017 0.00003 -0.01160 -0.01155 1.16097 D79 -2.26516 0.00033 0.08660 0.07749 0.16405 -2.10111 D80 0.90435 0.00037 0.09726 0.06702 0.16420 1.06855 D81 -0.07032 0.00017 0.07347 0.07062 0.14410 0.07378 D82 3.09919 0.00021 0.08412 0.06016 0.14425 -3.03975 D83 1.97350 0.00040 0.08026 0.08172 0.16207 2.13557 D84 -1.14018 0.00044 0.09092 0.07125 0.16222 -0.97796 D85 3.12607 0.00000 0.01976 0.03390 0.05365 -3.10346 D86 1.14317 -0.00003 0.02031 0.03522 0.05551 1.19868 D87 0.91946 0.00064 0.03144 0.04864 0.08009 0.99955 D88 -1.06344 0.00061 0.03199 0.04996 0.08195 -0.98149 D89 -1.09834 0.00000 0.01694 0.03553 0.05247 -1.04587 D90 -3.08125 -0.00003 0.01749 0.03684 0.05433 -3.02691 D91 -2.86177 0.00005 0.02079 0.03284 0.05365 -2.80812 D92 0.30156 0.00013 0.02010 0.04128 0.06138 0.36294 D93 -0.69337 0.00011 0.02569 0.03165 0.05735 -0.63602 D94 2.46996 0.00018 0.02500 0.04009 0.06508 2.53505 D95 1.26588 0.00035 0.02780 0.03801 0.06582 1.33170 D96 -1.85397 0.00043 0.02711 0.04646 0.07355 -1.78042 D97 3.09513 0.00035 0.00238 0.01800 0.02034 3.11547 D98 -0.01934 0.00041 0.01299 0.00772 0.02076 0.00143 D99 3.10234 -0.00019 -0.00460 -0.00791 -0.01253 3.08981 D100 3.12966 -0.00024 -0.01308 -0.00630 -0.01939 3.11027 D101 -0.01831 -0.00010 -0.00516 0.00028 -0.00487 -0.02318 D102 0.00901 -0.00015 -0.01363 0.00188 -0.01173 -0.00272 D103 0.08826 -0.00006 -0.04425 0.01486 -0.02935 0.05891 D104 0.02748 0.00004 -0.02528 0.01129 -0.01403 0.01345 D105 -3.09961 -0.00009 -0.00954 0.00052 -0.00908 -3.10869 D106 -0.00557 -0.00002 0.00522 -0.00223 0.00289 -0.00267 Item Value Threshold Converged? Maximum Force 0.006747 0.002500 NO RMS Force 0.000855 0.001667 YES Maximum Displacement 0.764817 0.010000 NO RMS Displacement 0.162276 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532102 0.000000 3 C 1.531239 2.547992 0.000000 4 C 2.565370 1.540680 3.929841 0.000000 5 N 2.449039 3.821198 1.455582 5.014360 0.000000 6 C 3.918532 2.544562 5.089973 1.535714 6.328392 7 N 3.014377 2.473580 4.419581 1.458153 5.287805 8 C 3.640891 4.887881 2.354874 6.188847 1.277609 9 O 4.884861 3.540190 6.066812 2.441662 7.294141 10 O 4.313219 2.923524 5.272370 2.412977 6.568092 11 N 4.758849 6.130166 3.664047 7.318520 2.329830 12 N 4.352100 5.298631 2.847389 6.752534 2.404247 13 C 13.111765 11.674316 13.770604 11.173332 15.143131 14 C 14.616008 13.167386 15.247872 12.677805 16.631134 15 C 12.595954 11.207225 13.126838 10.875438 14.480811 16 C 15.305919 13.838801 16.045943 13.208737 17.429961 17 N 14.915420 13.449702 15.435596 13.087706 16.845438 18 C 11.131760 9.768982 11.660272 9.474403 12.999760 19 O 15.942311 14.448393 16.678304 13.814464 18.083427 20 O 15.314366 13.883866 16.143825 13.147679 17.489260 21 O 10.768728 9.488543 11.202364 9.324405 12.496988 22 O 10.364968 8.943232 11.002633 8.526363 12.370081 23 H 1.098225 2.166027 2.150595 2.810563 2.671325 24 H 1.094290 2.168033 2.154315 2.795168 2.669458 25 H 2.170968 1.096160 2.793374 2.157052 4.133627 26 H 2.169013 1.101444 2.780669 2.157887 4.122035 27 H 2.159475 2.770760 1.103970 4.204794 2.115765 28 H 2.160130 2.760663 1.107766 4.205850 2.132963 29 H 2.762811 2.149245 4.192701 1.100338 5.107137 30 H 3.960609 3.354087 5.407279 2.031923 6.240987 31 H 3.347099 2.674799 4.544657 2.027999 5.492316 32 H 5.258292 3.821963 6.181188 3.237659 7.508220 33 H 4.641352 6.116647 3.829892 7.144969 2.379278 34 H 5.501382 6.832832 4.324206 8.062894 3.059673 35 H 5.196680 6.142187 3.725831 7.588568 3.182021 36 H 4.015305 4.710858 2.503915 6.220979 2.619369 37 H 13.027651 11.617364 13.780563 11.002988 15.120852 38 H 12.617356 11.142217 13.291605 10.625853 14.690027 39 H 15.139873 13.728209 15.753042 13.258021 17.109776 40 H 13.179381 11.841836 13.695572 11.520587 15.011368 41 H 12.896670 11.497685 13.326462 11.279732 14.700742 42 H 15.930704 14.463180 16.442042 14.098997 17.853424 43 H 14.628662 13.136351 15.163474 12.758237 16.592004 44 H 15.879515 14.443224 16.759892 13.639080 18.103911 45 H 9.435025 8.034399 10.065313 7.657636 11.421384 6 7 8 9 10 6 C 0.000000 7 N 2.489394 0.000000 8 C 7.422390 6.523227 0.000000 9 O 1.213104 2.809480 8.406379 0.000000 10 O 1.357514 3.690263 7.545417 2.251442 0.000000 11 N 8.635846 7.547462 1.411099 9.621351 8.787453 12 N 7.795946 7.231867 1.397710 8.775443 7.773283 13 C 9.711721 12.131981 15.880763 9.442874 8.872777 14 C 11.202720 13.608418 17.347294 10.887317 10.388437 15 C 9.486265 11.964473 15.129296 9.398093 8.491668 16 C 11.705331 14.022388 18.219958 11.257718 11.022620 17 N 11.612635 14.020796 17.496462 11.297606 10.798560 18 C 8.131570 10.618870 13.653170 8.149534 7.072308 19 O 12.290261 14.552265 18.879683 11.755335 11.691995 20 O 11.672643 13.949044 18.327504 11.236036 11.001749 21 O 8.096604 10.569636 13.079765 8.293456 6.915379 22 O 7.108602 9.577648 13.109810 6.997135 6.173613 23 H 4.186763 3.382904 3.841937 5.236029 4.443054 24 H 4.252789 2.671188 3.918040 5.032121 4.929213 25 H 2.691354 3.403824 5.043939 3.816836 2.519383 26 H 2.809318 2.720815 5.087283 3.548784 3.311276 27 H 5.224296 4.553548 2.741834 6.067839 5.496977 28 H 5.158825 4.999884 2.648584 6.227476 5.050377 29 H 2.117804 2.078061 6.293643 3.077133 2.639295 30 H 2.609333 1.019060 7.491594 2.605439 3.879788 31 H 2.713595 1.020323 6.664884 2.788292 3.966016 32 H 1.877492 4.362844 8.462529 2.272748 0.977915 33 H 8.551097 7.243869 1.982778 9.508256 8.805923 34 H 9.364386 8.210602 2.034026 10.302808 9.557376 35 H 8.606657 8.140565 2.028537 9.628615 8.479773 36 H 7.125382 6.831902 2.039944 8.105706 7.015645 37 H 9.557727 11.941471 15.911298 9.283450 8.742235 38 H 9.129334 11.511793 15.452333 8.767820 8.386880 39 H 11.817664 14.248953 17.800088 11.580567 10.928483 40 H 10.180522 12.660126 15.633424 10.167754 9.122480 41 H 9.895680 12.371540 15.288893 9.809622 8.901806 42 H 12.619428 15.018924 18.494396 12.284315 11.815444 43 H 11.262587 13.619586 17.265039 10.867167 10.537231 44 H 12.158114 14.363608 18.978004 11.645419 11.571021 45 H 6.281633 8.765557 12.160606 6.278449 5.276482 11 12 13 14 15 11 N 0.000000 12 N 2.329359 0.000000 13 C 17.176838 15.682625 0.000000 14 C 18.653397 17.105581 1.542387 0.000000 15 C 16.409981 14.850572 1.531873 2.540309 0.000000 16 C 19.527537 18.055935 2.537190 1.534935 3.895529 17 N 18.832306 17.150104 2.466163 1.458209 2.984325 18 C 14.922625 13.404448 2.587460 3.929965 1.513901 19 O 20.210880 18.696668 3.498244 2.437295 4.839627 20 O 19.597155 18.254031 2.947030 2.402481 4.305188 21 O 14.313204 12.792686 3.710789 4.945078 2.417473 22 O 14.403636 12.939698 2.775590 4.279965 2.402820 23 H 4.774193 4.700358 13.208751 14.734266 12.670467 24 H 4.887885 4.789760 13.769160 15.267555 13.344136 25 H 6.323180 5.268091 11.046209 12.542042 10.469802 26 H 6.397738 5.326504 11.713456 13.166673 11.275932 27 H 4.093057 2.900222 13.808135 15.251769 13.190973 28 H 3.971931 2.765729 13.232489 14.701197 12.491854 29 H 7.311810 6.971368 11.304126 12.831586 10.979693 30 H 8.473378 8.231377 11.897279 13.360483 11.844378 31 H 7.753335 7.254177 12.158353 13.599655 12.017216 32 H 9.727040 8.622568 7.955550 9.463828 7.644003 33 H 1.015059 3.191824 17.383846 18.881503 16.679258 34 H 1.016242 2.547348 17.902367 19.362472 17.129678 35 H 2.449827 1.015571 16.177540 17.588599 15.273352 36 H 3.225031 1.014002 14.733699 16.143685 13.892472 37 H 17.175906 15.803301 1.094429 2.165061 2.174225 38 H 16.775355 15.258619 1.096786 2.162947 2.165371 39 H 19.078909 17.552899 2.152645 1.099345 2.722448 40 H 16.877342 15.356851 2.181612 2.817532 1.096028 41 H 16.592618 14.916681 2.160825 2.729784 1.097294 42 H 19.831712 18.129607 3.352440 2.035491 3.891136 43 H 18.622005 16.924554 2.719986 2.027310 3.418188 44 H 20.248278 18.941065 3.828774 3.236132 5.243575 45 H 13.445168 12.009747 3.739744 5.247449 3.218431 16 17 18 19 20 16 C 0.000000 17 N 2.491558 0.000000 18 C 5.122002 4.362974 0.000000 19 O 1.212055 2.809050 6.053151 0.000000 20 O 1.355697 3.682383 5.368863 2.258183 0.000000 21 O 6.214455 5.307821 1.211725 7.180236 6.407961 22 O 5.181161 4.764287 1.359867 6.003052 5.385556 23 H 15.426957 15.120510 11.183749 16.127526 15.351272 24 H 15.879643 15.577463 11.904178 16.471229 15.874829 25 H 13.303583 12.811926 9.004127 13.963911 13.364220 26 H 13.830644 13.347348 9.884883 14.363706 13.969757 27 H 16.042507 15.351355 11.762974 16.608205 16.221061 28 H 15.578083 14.871451 11.015901 16.251553 15.692119 29 H 13.365431 13.339016 9.552987 14.044082 13.206659 30 H 13.674618 13.847166 10.546634 14.191910 13.534967 31 H 14.005541 13.922606 10.710814 14.464719 14.018288 32 H 10.069575 9.881494 6.265532 10.723296 10.067043 33 H 19.696768 19.124668 15.182641 20.384934 19.709157 34 H 20.246407 19.486288 15.656285 20.898375 20.361121 35 H 18.593013 17.622512 13.829277 19.265024 18.791765 36 H 17.108917 16.163967 12.458270 17.742165 17.335655 37 H 2.687260 3.401785 2.881924 3.777835 2.555891 38 H 2.819445 2.700687 2.816897 3.498808 3.383509 39 H 2.125262 2.079542 4.176084 3.107138 2.602506 40 H 4.184803 3.401598 2.105425 5.232308 4.420815 41 H 4.197925 2.592666 2.116363 4.957247 4.888951 42 H 2.673678 1.018828 5.323169 2.729955 3.899640 43 H 2.655212 1.020367 4.600245 2.664021 3.935355 44 H 1.884800 4.369177 6.266411 2.297878 0.977762 45 H 6.144486 5.702466 1.872003 6.965031 6.286365 21 22 23 24 25 21 O 0.000000 22 O 2.250397 0.000000 23 H 10.764051 10.467719 0.000000 24 H 11.615952 11.057355 1.755381 0.000000 25 H 8.631850 8.281762 2.519699 3.076502 0.000000 26 H 9.672006 9.017622 3.076999 2.531880 1.758710 27 H 11.364481 11.067436 3.060795 2.507091 3.113367 28 H 10.474386 10.461410 2.502872 3.063807 2.550219 29 H 9.336840 8.667261 2.556365 3.081755 2.497089 30 H 10.582543 9.446141 4.179821 3.617353 4.164033 31 H 10.716982 9.633272 3.975128 2.939072 3.642003 32 H 6.222613 5.289270 5.419227 5.835422 3.419077 33 H 14.609051 14.609347 4.548431 4.611466 6.427711 34 H 15.056172 15.133718 5.643000 5.542726 7.064894 35 H 13.146368 13.450561 5.410783 5.690260 6.003204 36 H 11.855922 12.003018 4.452551 4.606111 4.557440 37 H 3.935334 2.923266 13.052176 13.664721 11.014748 38 H 4.022762 2.532254 12.787836 13.223192 10.579084 39 H 5.017263 4.786480 15.196472 15.835031 13.050033 40 H 2.593385 3.225762 13.180726 13.966962 11.056625 41 H 2.825438 2.975789 13.042024 13.656915 10.745465 42 H 6.219623 5.771994 16.139091 16.590002 13.826631 43 H 5.630929 4.735347 14.894547 15.241490 12.558480 44 H 7.330920 6.167910 15.926107 16.391376 13.978333 45 H 2.260737 0.977785 9.519348 10.153043 7.344001 26 27 28 29 30 26 H 0.000000 27 H 2.546604 0.000000 28 H 3.084223 1.767624 0.000000 29 H 3.053792 4.716385 4.380455 0.000000 30 H 3.624155 5.570491 5.945557 2.396986 0.000000 31 H 2.488238 4.427567 5.170835 2.924058 1.615192 32 H 4.054840 6.328407 5.931499 3.498816 4.404243 33 H 6.465252 4.360128 4.307776 7.065233 8.116328 34 H 6.971221 4.536444 4.675203 8.144016 9.155288 35 H 6.235261 3.880562 3.470894 7.727678 9.127602 36 H 4.682984 2.454756 2.165921 6.503453 7.829510 37 H 11.739668 13.887762 13.268242 11.048514 11.638710 38 H 11.104096 13.263377 12.813173 10.844127 11.271078 39 H 13.790663 15.812543 15.155824 13.340776 14.010843 40 H 11.983601 13.824262 13.011738 11.540583 12.541608 41 H 11.481511 13.318313 12.670393 11.464055 12.313691 42 H 14.349460 16.347048 15.873289 14.352326 14.833774 43 H 12.967160 15.021434 14.653898 13.079628 13.436353 44 H 14.514611 16.824240 16.354615 13.708634 13.896643 45 H 8.150603 10.162614 9.512404 7.777178 8.682481 31 32 33 34 35 31 H 0.000000 32 H 4.537694 0.000000 33 H 7.520840 9.767233 0.000000 34 H 8.321296 10.479827 1.669220 0.000000 35 H 8.210381 9.321418 3.430176 2.574418 0.000000 36 H 6.816916 7.822745 3.993822 3.541433 1.679273 37 H 12.042512 7.833771 17.326090 17.941321 16.307514 38 H 11.468322 7.439568 16.975235 17.472812 15.804177 39 H 14.297244 10.034378 19.314672 19.810258 17.988652 40 H 12.776854 8.318903 17.149475 17.621592 15.727057 41 H 12.351496 8.065855 16.918657 17.266822 15.324567 42 H 14.910438 10.895954 20.132692 20.479286 18.593150 43 H 13.460674 9.602905 18.905695 19.250751 17.441478 44 H 14.419506 10.629150 20.330315 21.011487 19.508622 45 H 8.855641 4.428956 13.647559 14.185474 12.518248 36 37 38 39 40 36 H 0.000000 37 H 14.882162 0.000000 38 H 14.306167 1.757691 0.000000 39 H 16.596954 2.516737 3.056412 0.000000 40 H 14.411820 2.527208 3.082620 2.547978 0.000000 41 H 13.936649 3.073409 2.536139 2.985377 1.748053 42 H 17.139784 4.173935 3.641920 2.358158 4.135545 43 H 15.937289 3.668647 2.529134 2.922020 4.070626 44 H 18.031139 3.425398 4.104929 3.485352 5.396905 45 H 11.082762 3.801517 3.491641 5.707584 3.922769 41 42 43 44 45 41 H 0.000000 42 H 3.481484 0.000000 43 H 3.002410 1.613965 0.000000 44 H 5.795164 4.464437 4.496402 0.000000 45 H 3.734653 6.713135 5.660188 7.052558 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.254275 0.727185 -0.256727 2 6 0 4.792678 0.842732 0.187928 3 6 0 6.954425 -0.497566 0.338643 4 6 0 4.079397 2.081466 -0.386931 5 7 0 8.336344 -0.554490 -0.114987 6 6 0 2.577746 2.069371 -0.065504 7 7 0 4.732259 3.311473 0.045580 8 6 0 9.028333 -1.596292 0.145938 9 8 0 1.978231 2.969812 0.483504 10 8 0 1.953576 0.945634 -0.501932 11 7 0 10.319007 -1.743148 -0.405237 12 7 0 8.672300 -2.685618 0.946065 13 6 0 -6.806122 -0.429968 -0.183202 14 6 0 -8.292026 -0.630529 0.178491 15 6 0 -6.090926 -1.770748 -0.376690 16 6 0 -9.045452 0.706772 0.178119 17 7 0 -8.418225 -1.346406 1.442598 18 6 0 -4.601709 -1.705116 -0.640926 19 8 0 -9.620688 1.173840 1.137301 20 8 0 -9.029206 1.305573 -1.038058 21 8 0 -3.949954 -2.600073 -1.133414 22 8 0 -4.033138 -0.538215 -0.235578 23 1 0 6.305385 0.662610 -1.351859 24 1 0 6.806669 1.628719 0.025351 25 1 0 4.233371 -0.052046 -0.108917 26 1 0 4.739440 0.890413 1.287051 27 1 0 6.906273 -0.438737 1.439992 28 1 0 6.388166 -1.406231 0.054346 29 1 0 4.149990 2.030768 -1.483831 30 1 0 4.191235 4.107909 -0.288287 31 1 0 4.676494 3.367728 1.062823 32 1 0 1.006954 1.065261 -0.287657 33 1 0 10.556802 -0.889970 -0.901105 34 1 0 11.024598 -1.957178 0.294105 35 1 0 9.043717 -3.570245 0.613097 36 1 0 7.682102 -2.750133 1.154742 37 1 0 -6.735212 0.179719 -1.089308 38 1 0 -6.318985 0.139120 0.617907 39 1 0 -8.752354 -1.246091 -0.607473 40 1 0 -6.528835 -2.336289 -1.207157 41 1 0 -6.235294 -2.393553 0.515121 42 1 0 -9.405014 -1.499937 1.644305 43 1 0 -8.093309 -0.736416 2.193258 44 1 0 -9.547927 2.129812 -0.951016 45 1 0 -3.080332 -0.634329 -0.433026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4532291 0.0332796 0.0315758 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1548.2403938074 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14073772 A.U. after 13 cycles Convg = 0.5144D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003948606 RMS 0.000539062 Step number 14 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 7.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00133 0.00230 0.00230 0.00231 0.00238 Eigenvalues --- 0.00270 0.00304 0.00351 0.00690 0.00742 Eigenvalues --- 0.01354 0.01418 0.01455 0.01764 0.01976 Eigenvalues --- 0.02238 0.02404 0.02538 0.03094 0.03254 Eigenvalues --- 0.03361 0.03423 0.03501 0.03607 0.03715 Eigenvalues --- 0.03861 0.03933 0.03976 0.03985 0.04273 Eigenvalues --- 0.04489 0.04602 0.04675 0.04695 0.04724 Eigenvalues --- 0.04738 0.04783 0.05101 0.05218 0.05348 Eigenvalues --- 0.05452 0.05887 0.06304 0.06735 0.06767 Eigenvalues --- 0.08097 0.08275 0.08382 0.10290 0.11484 Eigenvalues --- 0.12032 0.12182 0.12257 0.13313 0.13573 Eigenvalues --- 0.14013 0.15595 0.15847 0.15976 0.15998 Eigenvalues --- 0.16000 0.16011 0.16043 0.16054 0.16111 Eigenvalues --- 0.16547 0.16873 0.17794 0.18174 0.19006 Eigenvalues --- 0.19247 0.19332 0.21828 0.21903 0.21980 Eigenvalues --- 0.22074 0.22286 0.24381 0.24843 0.24997 Eigenvalues --- 0.25050 0.25095 0.25519 0.26152 0.27029 Eigenvalues --- 0.27274 0.27284 0.27433 0.27547 0.27983 Eigenvalues --- 0.29139 0.34223 0.34255 0.34291 0.34300 Eigenvalues --- 0.34336 0.34366 0.34382 0.34401 0.34411 Eigenvalues --- 0.34420 0.34454 0.34522 0.35586 0.36252 Eigenvalues --- 0.37460 0.37746 0.37961 0.43976 0.43992 Eigenvalues --- 0.44011 0.44044 0.47019 0.50269 0.57445 Eigenvalues --- 0.60306 0.61134 0.61186 0.63136 0.67844 Eigenvalues --- 0.71737 0.76790 0.77877 0.79621 0.91236 Eigenvalues --- 0.91923 0.93900 0.94301 1.043581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.918 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.26137 -0.26137 Cosine: 0.918 > 0.500 Length: 1.089 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.07697800 RMS(Int)= 0.00168887 Iteration 2 RMS(Cart)= 0.00241979 RMS(Int)= 0.00006901 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00006896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006896 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89525 0.00002 0.00026 0.00056 0.00082 2.89608 R2 2.89362 0.00014 -0.00015 0.00030 0.00015 2.89377 R3 2.07534 -0.00000 -0.00012 0.00003 -0.00009 2.07525 R4 2.06791 -0.00019 0.00010 -0.00071 -0.00061 2.06729 R5 2.91146 0.00074 0.00041 0.00385 0.00426 2.91572 R6 2.07144 -0.00001 0.00041 0.00007 0.00048 2.07193 R7 2.08143 0.00006 -0.00013 0.00010 -0.00004 2.08139 R8 2.75065 -0.00078 0.00140 -0.00130 0.00009 2.75075 R9 2.08620 0.00040 -0.00118 0.00061 -0.00057 2.08563 R10 2.09337 0.00019 -0.00036 0.00006 -0.00030 2.09307 R11 2.90208 -0.00137 0.00210 -0.00256 -0.00046 2.90162 R12 2.75551 -0.00016 -0.00047 -0.00090 -0.00137 2.75414 R13 2.07934 -0.00016 -0.00103 -0.00121 -0.00224 2.07710 R14 2.41433 0.00199 -0.00125 0.00127 0.00002 2.41435 R15 2.29243 -0.00137 0.00087 -0.00057 0.00030 2.29273 R16 2.56533 -0.00045 -0.00153 -0.00033 -0.00187 2.56346 R17 1.92574 0.00017 -0.00018 0.00027 0.00009 1.92584 R18 1.92813 0.00025 -0.00026 0.00047 0.00020 1.92834 R19 2.66659 -0.00395 -0.00419 -0.00913 -0.01333 2.65326 R20 2.64129 -0.00100 0.00517 0.00163 0.00680 2.64809 R21 1.84799 -0.00176 0.00228 -0.00063 0.00165 1.84964 R22 9.97111 0.00006 0.06469 0.09655 0.16124 10.13235 R23 1.91818 0.00036 -0.00247 -0.00122 -0.00369 1.91449 R24 1.92042 0.00043 -0.00373 -0.00165 -0.00539 1.91503 R25 1.91915 -0.00145 0.00174 -0.00141 0.00033 1.91948 R26 1.91619 -0.00158 0.00174 -0.00169 0.00005 1.91623 R27 2.91469 0.00046 0.00088 0.00248 0.00336 2.91805 R28 2.89482 0.00012 -0.00008 0.00080 0.00073 2.89555 R29 2.06817 -0.00006 0.00067 0.00017 0.00084 2.06901 R30 2.07263 0.00001 -0.00012 -0.00012 -0.00025 2.07238 R31 2.90061 -0.00095 0.00142 -0.00114 0.00028 2.90089 R32 2.75562 -0.00009 0.00023 -0.00122 -0.00099 2.75462 R33 2.07746 -0.00017 -0.00119 -0.00106 -0.00225 2.07521 R34 2.86086 -0.00039 0.00045 -0.00112 -0.00068 2.86018 R35 2.07119 -0.00013 -0.00039 -0.00068 -0.00108 2.07012 R36 2.07359 -0.00002 0.00019 -0.00001 0.00018 2.07377 R37 2.29045 -0.00149 0.00008 -0.00130 -0.00122 2.28923 R38 2.56190 -0.00098 0.00067 0.00028 0.00096 2.56285 R39 1.92531 0.00019 -0.00017 0.00029 0.00012 1.92543 R40 1.92821 0.00021 -0.00030 0.00030 -0.00000 1.92821 R41 2.28983 -0.00117 0.00127 -0.00004 0.00123 2.29106 R42 2.56978 -0.00055 -0.00257 -0.00111 -0.00368 2.56609 R43 1.84770 -0.00145 0.00159 -0.00086 0.00073 1.84843 R44 9.99527 0.00014 0.06506 0.09747 0.16253 10.15780 R45 1.84775 -0.00171 0.00249 -0.00031 0.00218 1.84993 A1 1.96457 0.00035 -0.00032 0.00100 0.00068 1.96526 A2 1.91584 -0.00000 -0.00017 -0.00004 -0.00022 1.91563 A3 1.92263 -0.00014 -0.00024 -0.00004 -0.00028 1.92235 A4 1.89590 -0.00025 0.00068 -0.00154 -0.00087 1.89504 A5 1.90489 -0.00002 -0.00037 0.00075 0.00038 1.90527 A6 1.85667 0.00004 0.00048 -0.00022 0.00026 1.85693 A7 1.97578 -0.00008 0.00045 0.00052 0.00097 1.97676 A8 1.92475 -0.00005 0.00044 -0.00207 -0.00163 1.92312 A9 1.91664 0.00008 -0.00065 0.00190 0.00125 1.91788 A10 1.89551 -0.00004 0.00013 -0.00269 -0.00257 1.89295 A11 1.89141 0.00010 -0.00094 0.00203 0.00108 1.89249 A12 1.85554 -0.00001 0.00057 0.00033 0.00090 1.85644 A13 1.92219 0.00023 -0.00143 -0.00097 -0.00240 1.91980 A14 1.90215 -0.00023 0.00149 -0.00015 0.00133 1.90348 A15 1.89924 0.00011 -0.00027 0.00050 0.00023 1.89947 A16 1.93307 0.00017 -0.00257 0.00301 0.00044 1.93351 A17 1.95330 -0.00029 0.00198 -0.00257 -0.00059 1.95271 A18 1.85193 0.00001 0.00094 0.00024 0.00118 1.85311 A19 1.94794 -0.00067 -0.00540 -0.00938 -0.01480 1.93314 A20 1.93935 0.00032 -0.00095 0.00082 -0.00021 1.93914 A21 1.88095 0.00003 0.00022 0.00095 0.00123 1.88218 A22 1.96315 0.00016 0.00071 0.00001 0.00060 1.96374 A23 1.84525 0.00015 0.00466 0.00350 0.00813 1.85338 A24 1.88161 0.00001 0.00139 0.00487 0.00621 1.88782 A25 2.07426 0.00025 0.00095 0.00068 0.00163 2.07589 A26 2.17988 0.00095 -0.00036 0.00237 0.00191 2.18178 A27 1.97015 -0.00102 -0.00074 -0.00384 -0.00469 1.96546 A28 2.13259 0.00009 0.00114 0.00229 0.00331 2.13590 A29 1.90115 0.00045 0.00045 0.00306 0.00351 1.90466 A30 1.89416 0.00015 -0.00110 0.00112 0.00002 1.89418 A31 1.82816 -0.00017 -0.00054 -0.00020 -0.00074 1.82741 A32 2.09497 0.00019 0.00049 0.00118 0.00166 2.09663 A33 2.23250 -0.00034 -0.00066 -0.00316 -0.00383 2.22867 A34 1.95571 0.00014 0.00017 0.00200 0.00216 1.95787 A35 1.84769 -0.00003 0.00152 0.00124 0.00279 1.85048 A36 2.32173 -0.00002 0.00192 0.00164 0.00354 2.32527 A37 0.47404 0.00001 0.00038 0.00041 0.00079 0.47484 A38 1.89401 0.00147 0.00122 0.00963 0.01047 1.90448 A39 1.96945 -0.00025 0.00944 0.00531 0.01439 1.98384 A40 1.92895 -0.00030 0.01071 0.00450 0.01456 1.94351 A41 1.98016 0.00046 -0.00392 0.00254 -0.00146 1.97871 A42 1.99999 -0.00006 -0.00266 -0.00039 -0.00313 1.99686 A43 1.94893 0.00028 -0.00308 0.00223 -0.00098 1.94795 A44 1.94506 -0.00008 0.00061 0.00019 0.00081 1.94587 A45 1.90605 0.00021 -0.00067 0.00144 0.00077 1.90682 A46 1.90083 0.00004 -0.00118 -0.00031 -0.00149 1.89933 A47 1.93132 -0.00019 0.00066 -0.00195 -0.00129 1.93003 A48 1.91669 0.00002 -0.00034 -0.00063 -0.00098 1.91571 A49 1.86178 0.00002 0.00091 0.00133 0.00224 1.86402 A50 1.93856 -0.00071 -0.00441 -0.00756 -0.01199 1.92657 A51 1.92890 0.00008 -0.00122 -0.00102 -0.00230 1.92660 A52 1.88447 0.00031 -0.00028 0.00227 0.00205 1.88652 A53 1.96649 0.00049 -0.00013 0.00054 0.00029 1.96678 A54 1.85681 -0.00005 0.00535 0.00461 0.00996 1.86677 A55 1.88457 -0.00011 0.00120 0.00178 0.00296 1.88752 A56 2.03015 -0.00004 -0.00110 -0.00227 -0.00339 2.02676 A57 1.93991 0.00000 0.00114 0.00063 0.00177 1.94169 A58 1.90996 -0.00018 -0.00157 -0.00227 -0.00386 1.90610 A59 1.85787 -0.00004 0.00030 0.00038 0.00068 1.85855 A60 1.87118 0.00016 -0.00043 0.00101 0.00055 1.87173 A61 1.84459 0.00012 0.00199 0.00313 0.00513 1.84971 A62 2.17548 0.00138 -0.00085 0.00314 0.00227 2.17774 A63 1.95968 0.00006 -0.00232 -0.00003 -0.00237 1.95731 A64 2.14767 -0.00141 0.00317 -0.00280 0.00035 2.14802 A65 1.90650 0.00034 0.00056 0.00210 0.00266 1.90915 A66 1.89305 -0.00003 -0.00093 -0.00062 -0.00155 1.89151 A67 1.82643 -0.00001 -0.00025 0.00157 0.00133 1.82776 A68 2.17490 0.00086 -0.00217 0.00153 -0.00064 2.17426 A69 1.97846 -0.00056 0.00135 -0.00136 -0.00001 1.97845 A70 2.12944 -0.00029 0.00077 -0.00008 0.00069 2.13013 A71 1.86097 -0.00070 0.00268 -0.00092 0.00176 1.86273 A72 2.28579 0.00020 -0.00021 0.00158 0.00136 2.28716 A73 1.83681 0.00025 -0.00049 0.00195 0.00147 1.83827 A74 0.44934 -0.00005 0.00021 -0.00030 -0.00009 0.44925 A75 2.66262 -0.00002 -0.00037 -0.00048 -0.00086 2.66176 A76 2.69717 0.00005 -0.00021 0.00035 0.00013 2.69730 D1 3.12740 0.00016 -0.00011 0.00631 0.00620 3.13360 D2 -1.02819 0.00002 0.00070 0.00167 0.00237 -1.02583 D3 1.01101 0.00003 0.00126 0.00198 0.00324 1.01425 D4 -1.04178 0.00008 0.00042 0.00498 0.00540 -1.03638 D5 1.08580 -0.00006 0.00123 0.00034 0.00157 1.08737 D6 3.12500 -0.00005 0.00179 0.00065 0.00245 3.12745 D7 0.99708 0.00004 0.00076 0.00467 0.00543 1.00251 D8 3.12467 -0.00010 0.00157 0.00003 0.00160 3.12626 D9 -1.11932 -0.00009 0.00213 0.00034 0.00248 -1.11684 D10 -3.13989 -0.00012 0.00511 -0.00689 -0.00177 3.14153 D11 -1.01601 0.00008 0.00199 -0.00387 -0.00189 -1.01789 D12 0.99621 0.00002 0.00375 -0.00340 0.00035 0.99656 D13 1.01795 -0.00017 0.00507 -0.00641 -0.00134 1.01661 D14 -3.14136 0.00003 0.00194 -0.00339 -0.00146 3.14037 D15 -1.12914 -0.00003 0.00370 -0.00292 0.00078 -1.12836 D16 -0.99956 -0.00008 0.00433 -0.00572 -0.00139 -1.00095 D17 1.12432 0.00012 0.00120 -0.00270 -0.00150 1.12282 D18 3.13653 0.00006 0.00296 -0.00222 0.00074 3.13727 D19 3.01685 -0.00018 0.00864 -0.02919 -0.02058 2.99627 D20 -1.05971 -0.00023 0.00455 -0.03580 -0.03121 -1.09092 D21 0.99817 -0.00001 0.00583 -0.02885 -0.02304 0.97513 D22 0.87298 -0.00004 0.00767 -0.02494 -0.01729 0.85569 D23 3.07961 -0.00009 0.00359 -0.03154 -0.02792 3.05169 D24 -1.14570 0.00013 0.00486 -0.02460 -0.01975 -1.16545 D25 -1.13578 -0.00006 0.00743 -0.02498 -0.01757 -1.15335 D26 1.07085 -0.00011 0.00334 -0.03158 -0.02821 1.04264 D27 3.12872 0.00011 0.00462 -0.02464 -0.02003 3.10869 D28 -2.99205 0.00017 0.01170 0.02407 0.03578 -2.95627 D29 1.18574 0.00021 0.01247 0.02294 0.03541 1.22115 D30 -0.87695 0.00028 0.01170 0.02232 0.03402 -0.84293 D31 2.19560 -0.00032 -0.04534 -0.06429 -0.10958 2.08602 D32 -0.98168 0.00016 -0.04412 -0.03846 -0.08255 -1.06423 D33 0.00205 -0.00034 -0.04025 -0.05794 -0.09818 -0.09612 D34 3.10795 0.00014 -0.03903 -0.03211 -0.07115 3.03681 D35 -2.04714 -0.00054 -0.04507 -0.06595 -0.11105 -2.15820 D36 1.05876 -0.00006 -0.04385 -0.04012 -0.08402 0.97474 D37 -3.06097 0.00003 -0.00138 -0.02291 -0.02427 -3.08524 D38 -1.08007 0.00014 -0.00236 -0.02099 -0.02332 -1.10339 D39 -0.86276 -0.00048 -0.00883 -0.03476 -0.04361 -0.90637 D40 1.11814 -0.00037 -0.00980 -0.03284 -0.04266 1.07548 D41 1.16474 -0.00019 -0.00195 -0.02748 -0.02943 1.13530 D42 -3.13755 -0.00009 -0.00292 -0.02556 -0.02849 3.11715 D43 3.01982 0.00024 -0.00474 0.00852 0.00377 3.02359 D44 -0.11838 -0.00001 -0.00391 -0.00034 -0.00424 -0.12262 D45 -3.09212 -0.00043 -0.00562 -0.02215 -0.02780 -3.11992 D46 -3.09074 -0.00041 -0.00295 -0.01881 -0.02175 -3.11249 D47 0.01489 0.00005 -0.00448 0.00288 -0.00161 0.01328 D48 0.01627 0.00007 -0.00181 0.00622 0.00444 0.02071 D49 0.09468 0.00029 -0.01592 0.00584 -0.01034 0.08435 D50 2.23857 0.00079 0.00410 0.02205 0.02639 2.26495 D51 -3.04980 0.00051 -0.01663 0.01337 -0.00350 -3.05330 D52 -0.90592 0.00100 0.00339 0.02958 0.03322 -0.87270 D53 2.54038 0.00050 -0.00519 0.00375 -0.00140 2.53898 D54 0.27358 -0.00029 0.00595 -0.00154 0.00436 0.27794 D55 -0.59804 0.00027 -0.00441 -0.00452 -0.00888 -0.60692 D56 -2.86483 -0.00052 0.00673 -0.00982 -0.00313 -2.86796 D57 3.13701 -0.00004 -0.00364 -0.00744 -0.01105 3.12596 D58 -0.00237 -0.00000 0.00067 -0.00210 -0.00141 -0.00379 D59 0.01084 -0.00002 -0.00940 0.00527 -0.00414 0.00670 D60 0.01375 0.00003 -0.00375 0.01231 0.00857 0.02232 D61 -3.00339 0.00014 0.00126 -0.02906 -0.02777 -3.03116 D62 1.08383 -0.00003 0.00572 -0.02341 -0.01772 1.06611 D63 -0.97383 -0.00013 0.00512 -0.02633 -0.02121 -0.99504 D64 -0.86430 -0.00002 0.00204 -0.03040 -0.02834 -0.89264 D65 -3.06027 -0.00019 0.00649 -0.02475 -0.01828 -3.07856 D66 1.16526 -0.00029 0.00589 -0.02767 -0.02177 1.14349 D67 1.16264 0.00014 0.00209 -0.02818 -0.02607 1.13657 D68 -1.03333 -0.00003 0.00654 -0.02253 -0.01602 -1.04935 D69 -3.09098 -0.00013 0.00594 -0.02546 -0.01951 -3.11049 D70 -3.06990 0.00000 0.00095 0.01243 0.01337 -3.05653 D71 1.08382 0.00008 0.00045 0.01314 0.01358 1.09741 D72 -0.94692 0.00004 -0.00170 0.01032 0.00863 -0.93829 D73 1.08879 -0.00007 0.00093 0.01181 0.01273 1.10152 D74 -1.04068 0.00001 0.00043 0.01252 0.01295 -1.02773 D75 -3.07142 -0.00003 -0.00172 0.00971 0.00799 -3.06343 D76 -0.96201 0.00001 -0.00037 0.01174 0.01137 -0.95064 D77 -3.09147 0.00009 -0.00087 0.01245 0.01158 -3.07989 D78 1.16097 0.00005 -0.00302 0.00963 0.00662 1.16759 D79 -2.10111 0.00060 0.04288 0.05605 0.09889 -2.00222 D80 1.06855 -0.00028 0.04292 0.04379 0.08666 1.15521 D81 0.07378 0.00053 0.03766 0.04926 0.08692 0.16070 D82 -3.03975 -0.00035 0.03770 0.03700 0.07469 -2.96505 D83 2.13557 0.00064 0.04236 0.05464 0.09704 2.23261 D84 -0.97796 -0.00024 0.04240 0.04238 0.08482 -0.89314 D85 -3.10346 -0.00000 0.01402 0.03987 0.05388 -3.04959 D86 1.19868 -0.00016 0.01451 0.03726 0.05175 1.25043 D87 0.99955 0.00051 0.02093 0.05021 0.07115 1.07070 D88 -0.98149 0.00036 0.02142 0.04760 0.06903 -0.91247 D89 -1.04587 0.00035 0.01371 0.04310 0.05681 -0.98906 D90 -3.02691 0.00020 0.01420 0.04048 0.05469 -2.97222 D91 -2.80812 0.00026 0.01402 0.03405 0.04807 -2.76006 D92 0.36294 0.00019 0.01604 0.03053 0.04657 0.40952 D93 -0.63602 0.00021 0.01499 0.03360 0.04859 -0.58743 D94 2.53505 0.00013 0.01701 0.03009 0.04709 2.58214 D95 1.33170 0.00040 0.01720 0.03779 0.05500 1.38670 D96 -1.78042 0.00032 0.01922 0.03428 0.05350 -1.72692 D97 3.11547 0.00077 0.00532 0.01796 0.02327 3.13874 D98 0.00143 -0.00015 0.00543 0.00581 0.01125 0.01267 D99 3.08981 0.00007 -0.00328 -0.00072 -0.00400 3.08581 D100 3.11027 0.00011 -0.00507 0.00153 -0.00355 3.10672 D101 -0.02318 -0.00002 -0.00127 -0.00416 -0.00543 -0.02861 D102 -0.00272 0.00001 -0.00306 -0.00191 -0.00497 -0.00769 D103 0.05891 0.00012 -0.00767 0.01704 0.00937 0.06828 D104 0.01345 0.00003 -0.00367 0.01204 0.00838 0.02183 D105 -3.10869 0.00006 -0.00237 0.00151 -0.00086 -3.10955 D106 -0.00267 -0.00000 0.00076 -0.00237 -0.00161 -0.00428 Item Value Threshold Converged? Maximum Force 0.003949 0.002500 NO RMS Force 0.000539 0.001667 YES Maximum Displacement 0.295159 0.010000 NO RMS Displacement 0.077416 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532538 0.000000 3 C 1.531317 2.549001 0.000000 4 C 2.568442 1.542935 3.933272 0.000000 5 N 2.447094 3.820701 1.455632 5.015523 0.000000 6 C 3.910676 2.533356 5.078248 1.535472 6.316812 7 N 3.034460 2.474700 4.436617 1.457429 5.310257 8 C 3.637390 4.887338 2.356053 6.188255 1.277620 9 O 4.859249 3.493077 6.018838 2.442769 7.258924 10 O 4.312928 2.945715 5.284967 2.408236 6.566013 11 N 4.748517 6.122110 3.658998 7.309592 2.324745 12 N 4.348759 5.297805 2.847312 6.752176 2.405274 13 C 13.180810 11.757439 13.830238 11.263996 15.191961 14 C 14.674130 13.238039 15.292090 12.761479 16.666081 15 C 12.657877 11.289793 13.184881 10.958251 14.522448 16 C 15.350389 13.889043 16.072667 13.277010 17.452855 17 N 14.926997 13.476395 15.428186 13.134331 16.827785 18 C 11.198925 9.859266 11.729596 9.556961 13.050336 19 O 15.873597 14.382194 16.588422 13.771723 17.992744 20 O 15.480757 14.054185 16.293520 13.333346 17.635997 21 O 10.843346 9.592796 11.291634 9.404923 12.560553 22 O 10.428406 9.023646 11.058757 8.611638 12.413856 23 H 1.098177 2.166217 2.149987 2.810814 2.667475 24 H 1.093965 2.167972 2.154426 2.800057 2.667815 25 H 2.170363 1.096417 2.792170 2.157310 4.131262 26 H 2.170294 1.101425 2.784400 2.160653 4.124972 27 H 2.160301 2.773767 1.103668 4.211839 2.115889 28 H 2.160248 2.762052 1.107606 4.207733 2.132472 29 H 2.756585 2.151271 4.188553 1.099153 5.096510 30 H 3.971149 3.357785 5.418318 2.033744 6.252394 31 H 3.392487 2.686239 4.589004 2.027456 5.548586 32 H 5.248413 3.824334 6.173110 3.236665 7.491864 33 H 4.641237 6.118032 3.833804 7.145993 2.383317 34 H 5.510305 6.842651 4.330431 8.076811 3.067192 35 H 5.186199 6.134161 3.724385 7.577263 3.182625 36 H 4.006688 4.705395 2.500057 6.215052 2.616785 37 H 13.133196 11.735269 13.878834 11.125056 15.208970 38 H 12.663045 11.199511 13.324889 10.695544 14.715141 39 H 15.222559 13.824947 15.826600 13.361113 17.171951 40 H 13.254625 11.939431 13.770740 11.613093 15.067793 41 H 12.929683 11.552523 13.352612 11.339168 14.710258 42 H 15.939470 14.488130 16.426880 14.149504 17.827564 43 H 14.660444 13.180281 15.173363 12.825957 16.594546 44 H 16.006705 14.570135 16.868993 13.783479 18.213377 45 H 9.500573 8.119543 10.128528 7.740708 11.469941 6 7 8 9 10 6 C 0.000000 7 N 2.489091 0.000000 8 C 7.406603 6.548674 0.000000 9 O 1.213262 2.813952 8.363251 0.000000 10 O 1.356526 3.684166 7.539757 2.252745 0.000000 11 N 8.612822 7.567240 1.404046 9.579164 8.765831 12 N 7.776164 7.258069 1.401310 8.715974 7.773473 13 C 9.805287 12.224592 15.909931 9.545892 8.961108 14 C 11.288492 13.694901 17.360473 10.980300 10.470974 15 C 9.572881 12.049842 15.151572 9.489897 8.577019 16 C 11.773430 14.090564 18.221484 11.334383 11.086245 17 N 11.663098 14.077270 17.454779 11.350957 10.849448 18 C 8.217863 10.702364 13.687003 8.239634 7.158268 19 O 12.246780 14.508481 18.768800 11.714066 11.651373 20 O 11.856779 14.131728 18.451882 11.436149 11.172979 21 O 8.180940 10.649419 13.130360 8.379855 7.000815 22 O 7.197219 9.665283 13.134925 7.090883 6.259863 23 H 4.173741 3.407978 3.826069 5.226770 4.412220 24 H 4.255523 2.697761 3.922102 5.023457 4.934660 25 H 2.666629 3.402726 5.035556 3.753789 2.534888 26 H 2.805040 2.710251 5.098599 3.476536 3.369987 27 H 5.219833 4.566721 2.757326 6.009567 5.535995 28 H 5.139113 5.012890 2.638357 6.167732 5.058042 29 H 2.122973 2.081109 6.276027 3.115410 2.604719 30 H 2.629838 1.019108 7.505945 2.671681 3.871808 31 H 2.694203 1.020431 6.728947 2.731219 3.966145 32 H 1.879158 4.362138 8.438802 2.278010 0.978787 33 H 8.540890 7.273222 1.982298 9.487543 8.790070 34 H 9.363008 8.260032 2.034838 10.279943 9.556670 35 H 8.573841 8.158122 2.030934 9.558898 8.462103 36 H 7.098646 6.848948 2.041192 8.032576 7.016944 37 H 9.682234 12.060942 15.980333 9.423616 8.856111 38 H 9.201832 11.587260 15.458618 8.848309 8.454632 39 H 11.922032 14.350884 17.841249 11.691783 11.030191 40 H 10.276476 12.751802 15.670424 10.270647 9.216027 41 H 9.959076 12.438272 15.278045 9.872686 8.968329 42 H 12.675193 15.082821 18.440882 12.346961 11.868042 43 H 11.333330 13.698532 17.244195 10.937156 10.610659 44 H 12.299278 14.503180 19.066231 11.801967 11.700069 45 H 6.368075 8.849680 12.192451 6.368250 5.361808 11 12 13 14 15 11 N 0.000000 12 N 2.328178 0.000000 13 C 17.190641 15.696657 0.000000 14 C 18.652377 17.099682 1.544165 0.000000 15 C 16.412738 14.862514 1.532257 2.542798 0.000000 16 C 19.519310 18.034493 2.528285 1.535083 3.892559 17 N 18.775224 17.087163 2.465248 1.457682 2.974040 18 C 14.935407 13.432890 2.584760 3.929874 1.513544 19 O 20.092632 18.561547 3.453817 2.438299 4.806826 20 O 19.712730 18.353810 2.980418 2.401112 4.336649 21 O 14.337284 12.848267 3.702842 4.944616 2.417305 22 O 14.412821 12.951837 2.781107 4.278852 2.400914 23 H 4.753946 4.679513 13.255184 14.773191 12.701701 24 H 4.882870 4.800086 13.856171 15.345032 13.422866 25 H 6.309475 5.252556 11.108469 12.590593 10.532901 26 H 6.399683 5.343986 11.819780 13.256838 11.390969 27 H 4.097250 2.925736 13.891144 15.316440 13.280095 28 H 3.960582 2.742035 13.272368 14.724349 12.531136 29 H 7.285244 6.952789 11.389287 12.913941 11.048420 30 H 8.479312 8.250041 12.009105 13.470548 11.943527 31 H 7.813405 7.318815 12.232086 13.663582 12.093145 32 H 9.691118 8.596644 8.044921 9.546164 7.728430 33 H 1.013106 3.194402 17.415441 18.900754 16.696329 34 H 1.013391 2.543946 17.926156 19.369240 17.141306 35 H 2.452955 1.015747 16.162327 17.553183 15.254313 36 H 3.221675 1.014026 14.746404 16.135731 13.907109 37 H 17.230375 15.857645 1.094873 2.167519 2.173964 38 H 16.767871 15.248620 1.096656 2.163305 2.164900 39 H 19.104500 17.577634 2.154867 1.098156 2.736230 40 H 16.893279 15.385570 2.182795 2.827407 1.095458 41 H 16.561767 14.894235 2.158401 2.724852 1.097392 42 H 19.762283 18.051003 3.352015 2.036902 3.865880 43 H 18.587738 16.880507 2.742193 2.025770 3.438571 44 H 20.330453 19.003394 3.841278 3.236563 5.260760 45 H 13.459545 12.032690 3.743823 5.247420 3.218393 16 17 18 19 20 16 C 0.000000 17 N 2.491486 0.000000 18 C 5.111757 4.348591 0.000000 19 O 1.211409 2.816262 5.994572 0.000000 20 O 1.356203 3.676615 5.413044 2.258290 0.000000 21 O 6.202871 5.303734 1.212376 7.130320 6.436344 22 O 5.168882 4.734274 1.357918 5.915467 5.459911 23 H 15.461629 15.109408 11.215911 16.054672 15.510071 24 H 15.942336 15.614230 11.985777 16.421058 16.056895 25 H 13.333441 12.809486 9.077663 13.877518 13.516939 26 H 13.889730 13.398381 10.012328 14.300835 14.145133 27 H 16.080771 15.368373 11.866874 16.525169 16.379356 28 H 15.585391 14.836840 11.068916 16.142884 15.824201 29 H 13.442608 13.380129 9.616082 14.016249 13.403911 30 H 13.770216 13.933352 10.637957 14.181421 13.740541 31 H 14.040731 13.961622 10.789918 14.382883 14.164355 32 H 10.133614 9.929847 6.350077 10.681507 10.241169 33 H 19.711607 19.089460 15.206549 20.290898 19.848570 34 H 20.245735 19.437143 15.679642 20.787353 20.483768 35 H 18.545120 17.527513 13.827414 19.106566 18.864449 36 H 17.082118 16.099328 12.490944 17.600546 17.428927 37 H 2.688079 3.402478 2.883143 3.744443 2.607884 38 H 2.794512 2.705402 2.807857 3.413337 3.417768 39 H 2.132091 2.080365 4.189492 3.140368 2.574419 40 H 4.198701 3.397257 2.105216 5.234404 4.451358 41 H 4.184618 2.572844 2.116536 4.916814 4.903541 42 H 2.706784 1.018891 5.297097 2.819500 3.895453 43 H 2.624732 1.020365 4.618660 2.598730 3.924833 44 H 1.886702 4.367681 6.287304 2.300153 0.978148 45 H 6.131676 5.675896 1.872147 6.874594 6.360782 21 22 23 24 25 21 O 0.000000 22 O 2.249652 0.000000 23 H 10.792914 10.505170 0.000000 24 H 11.700895 11.138282 1.755256 0.000000 25 H 8.725232 8.340731 2.519221 3.075799 0.000000 26 H 9.824508 9.125441 3.077807 2.531980 1.759492 27 H 11.497847 11.149564 3.060779 2.507708 3.114075 28 H 10.552308 10.497680 2.501986 3.063755 2.549344 29 H 9.386174 8.742238 2.547628 3.071998 2.505373 30 H 10.659439 9.549938 4.189407 3.632038 4.165750 31 H 10.803693 9.707266 4.019137 3.002755 3.641369 32 H 6.305013 5.375279 5.388481 5.837015 3.404975 33 H 14.637384 14.634872 4.543071 4.612624 6.426445 34 H 15.091853 15.153988 5.638025 5.566095 7.060936 35 H 13.171117 13.433847 5.379173 5.693618 5.980099 36 H 11.921387 12.014141 4.425354 4.611537 4.535972 37 H 3.916894 2.958173 13.138202 13.784373 11.116567 38 H 4.016013 2.516813 12.811623 13.290593 10.610634 39 H 5.027520 4.801721 15.258805 15.933146 13.129549 40 H 2.581994 3.234186 13.224701 14.055153 11.139934 41 H 2.845492 2.951244 13.042015 13.710832 10.775633 42 H 6.196964 5.741820 16.125366 16.626740 13.819535 43 H 5.662993 4.732125 14.905783 15.300697 12.570416 44 H 7.339815 6.208943 16.051282 16.533328 14.089036 45 H 2.261520 0.978938 9.554894 10.234139 7.409909 26 27 28 29 30 26 H 0.000000 27 H 2.553072 0.000000 28 H 3.088834 1.768037 0.000000 29 H 3.055438 4.715605 4.379348 0.000000 30 H 3.625321 5.583571 5.953732 2.392379 0.000000 31 H 2.488411 4.470084 5.202976 2.925759 1.614853 32 H 4.083522 6.341031 5.912825 3.486289 4.415150 33 H 6.472183 4.366426 4.309437 7.049771 8.129946 34 H 6.994105 4.556280 4.663263 8.136864 9.193452 35 H 6.248759 3.906298 3.447611 7.696019 9.135286 36 H 4.698703 2.483241 2.133451 6.480700 7.841176 37 H 11.876309 14.005883 13.350628 11.168664 11.773397 38 H 11.184480 13.319701 12.823086 10.908220 11.370553 39 H 13.907776 15.907418 15.212328 13.441869 14.130707 40 H 12.113503 13.930709 13.072350 11.619039 12.642374 41 H 11.572503 13.378610 12.673357 11.506763 12.398301 42 H 14.398349 16.356150 15.827938 14.397677 14.931218 43 H 13.033073 15.053556 14.634239 13.143387 13.548353 44 H 14.640754 16.937001 16.447571 13.870582 14.061254 45 H 8.267597 10.255093 9.557674 7.844869 8.777463 31 32 33 34 35 31 H 0.000000 32 H 4.528494 0.000000 33 H 7.589558 9.742314 0.000000 34 H 8.415317 10.462648 1.673637 0.000000 35 H 8.267391 9.277244 3.432740 2.565360 0.000000 36 H 6.869006 7.794072 3.994563 3.538516 1.678880 37 H 12.139058 7.951875 17.397917 18.005508 16.333764 38 H 11.524757 7.507004 16.986759 17.478008 15.765417 39 H 14.377578 10.135953 19.358324 19.841792 17.984319 40 H 12.859498 8.412446 17.177945 17.644034 15.724913 41 H 12.412354 8.128160 16.903012 17.244817 15.269804 42 H 14.956501 10.947401 20.087785 20.416520 18.479810 43 H 13.520298 9.672318 18.894700 19.226110 17.366211 44 H 14.516750 10.760707 20.437438 21.100771 19.546394 45 H 8.930923 4.513544 13.675628 14.212134 12.512665 36 37 38 39 40 36 H 0.000000 37 H 14.934695 0.000000 38 H 14.292818 1.759405 0.000000 39 H 16.621583 2.511777 3.057163 0.000000 40 H 14.445334 2.523289 3.082439 2.571796 0.000000 41 H 13.917090 3.071292 2.534993 2.995666 1.751066 42 H 17.059356 4.176839 3.656758 2.341194 4.108408 43 H 15.889442 3.689864 2.561700 2.918720 4.090519 44 H 18.085271 3.451640 4.108260 3.475447 5.423334 45 H 11.106183 3.829145 3.477748 5.724140 3.930596 41 42 43 44 45 41 H 0.000000 42 H 3.442185 0.000000 43 H 3.015258 1.614842 0.000000 44 H 5.798534 4.482526 4.474790 0.000000 45 H 3.717675 6.684441 5.661749 7.092965 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.284750 0.720287 -0.254704 2 6 0 4.830870 0.884114 0.201438 3 6 0 6.971392 -0.486992 0.390226 4 6 0 4.127580 2.103205 -0.430896 5 7 0 8.344854 -0.588941 -0.081021 6 6 0 2.627744 2.097381 -0.102058 7 7 0 4.779817 3.346493 -0.039846 8 6 0 9.012805 -1.645156 0.184618 9 8 0 2.045548 2.969683 0.507975 10 8 0 1.993129 0.998067 -0.580531 11 7 0 10.286745 -1.832744 -0.375053 12 7 0 8.636062 -2.711837 1.011616 13 6 0 -6.845730 -0.429565 -0.209199 14 6 0 -8.318737 -0.643467 0.201828 15 6 0 -6.125748 -1.763645 -0.432065 16 6 0 -9.056820 0.701040 0.265187 17 7 0 -8.393807 -1.385633 1.454183 18 6 0 -4.643716 -1.679888 -0.727668 19 8 0 -9.507811 1.194742 1.275324 20 8 0 -9.169979 1.280162 -0.955919 21 8 0 -4.003791 -2.544409 -1.287092 22 8 0 -4.067438 -0.538112 -0.271387 23 1 0 6.320326 0.601405 -1.345847 24 1 0 6.856146 1.624136 -0.023788 25 1 0 4.253779 -0.015324 -0.043731 26 1 0 4.791528 0.989003 1.297151 27 1 0 6.941262 -0.374991 1.487782 28 1 0 6.386200 -1.397968 0.156850 29 1 0 4.202242 2.005925 -1.523187 30 1 0 4.260899 4.132573 -0.428927 31 1 0 4.693263 3.454017 0.971206 32 1 0 1.050921 1.102536 -0.336900 33 1 0 10.546821 -1.002315 -0.893833 34 1 0 10.996805 -2.081120 0.303980 35 1 0 8.974698 -3.612676 0.686721 36 1 0 7.646732 -2.742133 1.231973 37 1 0 -6.809212 0.183635 -1.115509 38 1 0 -6.337449 0.138976 0.578879 39 1 0 -8.807484 -1.240656 -0.579477 40 1 0 -6.576267 -2.324835 -1.257975 41 1 0 -6.244511 -2.391526 0.460083 42 1 0 -9.368419 -1.594096 1.665879 43 1 0 -8.089695 -0.771926 2.210505 44 1 0 -9.650258 2.122126 -0.824764 45 1 0 -3.117626 -0.621063 -0.493415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408886 0.0331239 0.0314404 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1546.7099287712 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14122184 A.U. after 12 cycles Convg = 0.6250D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002707936 RMS 0.000579130 Step number 15 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 4.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00080 0.00230 0.00230 0.00231 0.00255 Eigenvalues --- 0.00271 0.00309 0.00346 0.00579 0.00746 Eigenvalues --- 0.01316 0.01383 0.01453 0.01757 0.01898 Eigenvalues --- 0.02098 0.02408 0.02671 0.03122 0.03235 Eigenvalues --- 0.03385 0.03424 0.03529 0.03605 0.03735 Eigenvalues --- 0.03889 0.03937 0.03972 0.03990 0.04378 Eigenvalues --- 0.04553 0.04650 0.04672 0.04700 0.04728 Eigenvalues --- 0.04745 0.04790 0.05122 0.05219 0.05365 Eigenvalues --- 0.05712 0.05887 0.06349 0.06671 0.06755 Eigenvalues --- 0.08099 0.08280 0.08389 0.10243 0.11475 Eigenvalues --- 0.12040 0.12184 0.12283 0.13294 0.13527 Eigenvalues --- 0.14017 0.15567 0.15815 0.15980 0.15996 Eigenvalues --- 0.16005 0.16028 0.16053 0.16059 0.16105 Eigenvalues --- 0.16561 0.16908 0.17620 0.17822 0.18916 Eigenvalues --- 0.19250 0.19397 0.21853 0.21947 0.21979 Eigenvalues --- 0.22098 0.22377 0.24441 0.24868 0.24998 Eigenvalues --- 0.25053 0.25068 0.25578 0.26073 0.27011 Eigenvalues --- 0.27281 0.27333 0.27440 0.27552 0.27983 Eigenvalues --- 0.29081 0.34226 0.34255 0.34291 0.34304 Eigenvalues --- 0.34355 0.34360 0.34384 0.34401 0.34415 Eigenvalues --- 0.34432 0.34453 0.34496 0.35578 0.36337 Eigenvalues --- 0.37045 0.37639 0.37934 0.43985 0.43990 Eigenvalues --- 0.44009 0.44026 0.46852 0.50299 0.57616 Eigenvalues --- 0.61078 0.61180 0.61399 0.63405 0.69588 Eigenvalues --- 0.70775 0.76768 0.78220 0.78570 0.91430 Eigenvalues --- 0.91919 0.93903 0.94673 1.016281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.938 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.77669 -0.77669 Cosine: 0.938 > 0.500 Length: 1.127 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.12927435 RMS(Int)= 0.00662240 Iteration 2 RMS(Cart)= 0.01445426 RMS(Int)= 0.00008801 Iteration 3 RMS(Cart)= 0.00004462 RMS(Int)= 0.00008680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008680 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89608 -0.00025 0.00064 -0.00085 -0.00021 2.89586 R2 2.89377 0.00017 0.00012 0.00054 0.00065 2.89442 R3 2.07525 0.00002 -0.00007 0.00017 0.00010 2.07536 R4 2.06729 0.00009 -0.00048 0.00037 -0.00011 2.06719 R5 2.91572 0.00010 0.00331 0.00152 0.00483 2.92055 R6 2.07193 -0.00003 0.00038 0.00021 0.00058 2.07251 R7 2.08139 -0.00010 -0.00003 -0.00072 -0.00075 2.08065 R8 2.75075 -0.00092 0.00007 -0.00212 -0.00205 2.74870 R9 2.08563 0.00039 -0.00044 0.00069 0.00024 2.08587 R10 2.09307 0.00036 -0.00023 0.00063 0.00039 2.09347 R11 2.90162 -0.00120 -0.00036 -0.00277 -0.00313 2.89849 R12 2.75414 -0.00009 -0.00106 -0.00120 -0.00226 2.75188 R13 2.07710 0.00004 -0.00174 -0.00111 -0.00285 2.07425 R14 2.41435 0.00258 0.00002 0.00258 0.00260 2.41695 R15 2.29273 -0.00172 0.00023 -0.00150 -0.00127 2.29147 R16 2.56346 0.00028 -0.00145 0.00201 0.00056 2.56403 R17 1.92584 0.00010 0.00007 0.00006 0.00013 1.92597 R18 1.92834 0.00004 0.00016 -0.00017 -0.00001 1.92832 R19 2.65326 -0.00090 -0.01035 -0.00622 -0.01657 2.63669 R20 2.64809 -0.00268 0.00528 -0.00058 0.00470 2.65279 R21 1.84964 -0.00261 0.00128 -0.00204 -0.00075 1.84889 R22 10.13235 0.00010 0.12524 0.12622 0.25144 10.38379 R23 1.91449 0.00146 -0.00287 0.00126 -0.00160 1.91289 R24 1.91503 0.00210 -0.00418 0.00215 -0.00203 1.91300 R25 1.91948 -0.00148 0.00026 -0.00176 -0.00150 1.91798 R26 1.91623 -0.00160 0.00004 -0.00219 -0.00215 1.91408 R27 2.91805 0.00017 0.00261 0.00157 0.00418 2.92223 R28 2.89555 0.00007 0.00056 0.00064 0.00121 2.89676 R29 2.06901 -0.00005 0.00065 0.00047 0.00112 2.07013 R30 2.07238 -0.00004 -0.00019 -0.00054 -0.00073 2.07165 R31 2.90089 -0.00154 0.00022 -0.00413 -0.00391 2.89697 R32 2.75462 0.00044 -0.00077 0.00053 -0.00024 2.75438 R33 2.07521 0.00002 -0.00175 -0.00096 -0.00271 2.07250 R34 2.86018 -0.00020 -0.00053 -0.00079 -0.00132 2.85886 R35 2.07012 -0.00001 -0.00084 -0.00047 -0.00131 2.06881 R36 2.07377 -0.00003 0.00014 0.00012 0.00027 2.07404 R37 2.28923 -0.00057 -0.00095 -0.00043 -0.00138 2.28785 R38 2.56285 -0.00132 0.00074 0.00098 0.00173 2.56458 R39 1.92543 0.00013 0.00009 0.00014 0.00024 1.92566 R40 1.92821 0.00025 -0.00000 0.00053 0.00053 1.92874 R41 2.29106 -0.00181 0.00096 -0.00125 -0.00029 2.29077 R42 2.56609 0.00067 -0.00286 0.00168 -0.00118 2.56491 R43 1.84843 -0.00182 0.00057 -0.00168 -0.00112 1.84731 R44 10.15780 0.00008 0.12624 0.12728 0.25352 10.41133 R45 1.84993 -0.00271 0.00169 -0.00206 -0.00037 1.84956 A1 1.96526 0.00037 0.00053 0.00126 0.00179 1.96704 A2 1.91563 -0.00002 -0.00017 0.00055 0.00038 1.91600 A3 1.92235 -0.00018 -0.00022 -0.00194 -0.00215 1.92020 A4 1.89504 -0.00019 -0.00067 -0.00009 -0.00076 1.89428 A5 1.90527 -0.00008 0.00030 -0.00092 -0.00062 1.90465 A6 1.85693 0.00009 0.00020 0.00116 0.00136 1.85830 A7 1.97676 -0.00047 0.00076 -0.00277 -0.00202 1.97474 A8 1.92312 0.00005 -0.00126 0.00192 0.00065 1.92377 A9 1.91788 0.00020 0.00097 -0.00068 0.00028 1.91816 A10 1.89295 0.00031 -0.00199 0.00380 0.00180 1.89475 A11 1.89249 -0.00002 0.00084 -0.00419 -0.00336 1.88914 A12 1.85644 -0.00004 0.00070 0.00220 0.00290 1.85934 A13 1.91980 0.00056 -0.00186 0.00083 -0.00104 1.91876 A14 1.90348 -0.00025 0.00103 -0.00148 -0.00045 1.90303 A15 1.89947 -0.00019 0.00018 -0.00064 -0.00047 1.89900 A16 1.93351 -0.00014 0.00034 -0.00075 -0.00041 1.93310 A17 1.95271 -0.00003 -0.00046 0.00274 0.00229 1.95500 A18 1.85311 0.00002 0.00092 -0.00085 0.00007 1.85318 A19 1.93314 -0.00013 -0.01150 -0.00837 -0.01988 1.91326 A20 1.93914 -0.00023 -0.00016 -0.00432 -0.00459 1.93455 A21 1.88218 0.00002 0.00095 -0.00004 0.00103 1.88321 A22 1.96374 0.00029 0.00046 0.00268 0.00289 1.96664 A23 1.85338 0.00012 0.00632 0.01007 0.01635 1.86973 A24 1.88782 -0.00006 0.00483 0.00081 0.00556 1.89338 A25 2.07589 0.00063 0.00126 0.00323 0.00450 2.08038 A26 2.18178 0.00085 0.00148 0.00276 0.00412 2.18590 A27 1.96546 -0.00030 -0.00364 -0.00166 -0.00542 1.96004 A28 2.13590 -0.00055 0.00257 -0.00114 0.00131 2.13722 A29 1.90466 0.00033 0.00272 0.00338 0.00610 1.91075 A30 1.89418 -0.00011 0.00002 -0.00113 -0.00112 1.89306 A31 1.82741 -0.00001 -0.00058 0.00142 0.00084 1.82825 A32 2.09663 -0.00006 0.00129 0.00000 0.00128 2.09791 A33 2.22867 0.00039 -0.00297 -0.00001 -0.00300 2.22567 A34 1.95787 -0.00032 0.00168 0.00001 0.00167 1.95954 A35 1.85048 -0.00015 0.00216 -0.00027 0.00197 1.85244 A36 2.32527 -0.00009 0.00275 0.00092 0.00359 2.32886 A37 0.47484 0.00006 0.00062 0.00130 0.00194 0.47678 A38 1.90448 0.00135 0.00813 0.01119 0.01885 1.92333 A39 1.98384 -0.00088 0.01118 0.00187 0.01260 1.99645 A40 1.94351 -0.00054 0.01131 0.00113 0.01169 1.95520 A41 1.97871 0.00047 -0.00113 0.00441 0.00327 1.98198 A42 1.99686 0.00005 -0.00243 0.00128 -0.00116 1.99571 A43 1.94795 0.00015 -0.00076 0.00245 0.00168 1.94963 A44 1.94587 -0.00024 0.00063 -0.00119 -0.00056 1.94531 A45 1.90682 0.00006 0.00060 -0.00186 -0.00127 1.90555 A46 1.89933 0.00015 -0.00116 0.00122 0.00006 1.89939 A47 1.93003 -0.00001 -0.00100 -0.00051 -0.00152 1.92851 A48 1.91571 0.00010 -0.00076 0.00132 0.00056 1.91628 A49 1.86402 -0.00006 0.00174 0.00115 0.00289 1.86691 A50 1.92657 -0.00077 -0.00932 -0.01264 -0.02198 1.90458 A51 1.92660 0.00041 -0.00179 0.00185 -0.00010 1.92650 A52 1.88652 0.00022 0.00159 0.00268 0.00435 1.89087 A53 1.96678 0.00029 0.00022 -0.00084 -0.00083 1.96595 A54 1.86677 -0.00009 0.00774 0.00412 0.01186 1.87864 A55 1.88752 -0.00005 0.00230 0.00551 0.00776 1.89528 A56 2.02676 0.00024 -0.00263 -0.00101 -0.00365 2.02311 A57 1.94169 -0.00004 0.00138 0.00054 0.00193 1.94362 A58 1.90610 -0.00025 -0.00300 -0.00373 -0.00673 1.89937 A59 1.85855 -0.00015 0.00053 0.00000 0.00053 1.85908 A60 1.87173 0.00015 0.00043 0.00276 0.00315 1.87488 A61 1.84971 0.00005 0.00398 0.00187 0.00585 1.85556 A62 2.17774 0.00096 0.00176 0.00156 0.00317 2.18091 A63 1.95731 0.00008 -0.00184 -0.00088 -0.00288 1.95443 A64 2.14802 -0.00102 0.00027 -0.00038 -0.00027 2.14775 A65 1.90915 0.00022 0.00206 0.00212 0.00418 1.91333 A66 1.89151 0.00005 -0.00120 0.00018 -0.00102 1.89049 A67 1.82776 0.00002 0.00103 0.00336 0.00439 1.83214 A68 2.17426 0.00103 -0.00050 0.00356 0.00306 2.17732 A69 1.97845 -0.00050 -0.00001 -0.00173 -0.00175 1.97670 A70 2.13013 -0.00054 0.00054 -0.00196 -0.00143 2.12870 A71 1.86273 -0.00096 0.00137 -0.00417 -0.00281 1.85992 A72 2.28716 0.00007 0.00106 0.00037 0.00143 2.28858 A73 1.83827 0.00011 0.00114 0.00018 0.00132 1.83959 A74 0.44925 -0.00004 -0.00007 0.00014 0.00008 0.44933 A75 2.66176 -0.00008 -0.00067 -0.00143 -0.00213 2.65963 A76 2.69730 0.00006 0.00010 0.00001 0.00011 2.69740 D1 3.13360 -0.00012 0.00481 -0.02762 -0.02280 3.11080 D2 -1.02583 -0.00002 0.00184 -0.02324 -0.02140 -1.04723 D3 1.01425 0.00008 0.00252 -0.01983 -0.01731 0.99694 D4 -1.03638 -0.00014 0.00420 -0.02650 -0.02231 -1.05869 D5 1.08737 -0.00003 0.00122 -0.02213 -0.02091 1.06646 D6 3.12745 0.00007 0.00190 -0.01871 -0.01681 3.11064 D7 1.00251 -0.00015 0.00422 -0.02591 -0.02169 0.98082 D8 3.12626 -0.00004 0.00124 -0.02153 -0.02029 3.10598 D9 -1.11684 0.00006 0.00192 -0.01812 -0.01619 -1.13304 D10 3.14153 0.00010 -0.00138 0.00432 0.00294 -3.13872 D11 -1.01789 0.00011 -0.00147 0.00295 0.00149 -1.01641 D12 0.99656 -0.00010 0.00027 0.00080 0.00107 0.99763 D13 1.01661 0.00002 -0.00104 0.00287 0.00182 1.01843 D14 3.14037 0.00004 -0.00113 0.00150 0.00037 3.14075 D15 -1.12836 -0.00018 0.00061 -0.00065 -0.00005 -1.12841 D16 -1.00095 0.00007 -0.00108 0.00203 0.00095 -0.99999 D17 1.12282 0.00008 -0.00117 0.00067 -0.00050 1.12232 D18 3.13727 -0.00013 0.00057 -0.00149 -0.00092 3.13635 D19 2.99627 0.00006 -0.01598 0.04080 0.02476 3.02104 D20 -1.09092 0.00016 -0.02424 0.03481 0.01063 -1.08029 D21 0.97513 -0.00003 -0.01789 0.03329 0.01537 0.99051 D22 0.85569 0.00008 -0.01343 0.03746 0.02398 0.87967 D23 3.05169 0.00019 -0.02169 0.03147 0.00985 3.06153 D24 -1.16545 -0.00000 -0.01534 0.02995 0.01459 -1.15086 D25 -1.15335 -0.00002 -0.01365 0.03508 0.02138 -1.13197 D26 1.04264 0.00009 -0.02191 0.02909 0.00725 1.04989 D27 3.10869 -0.00011 -0.01556 0.02756 0.01200 3.12069 D28 -2.95627 0.00003 0.02779 0.02229 0.05008 -2.90619 D29 1.22115 0.00007 0.02750 0.02409 0.05159 1.27273 D30 -0.84293 0.00015 0.02642 0.02388 0.05030 -0.79264 D31 2.08602 -0.00014 -0.08511 -0.07315 -0.15819 1.92783 D32 -1.06423 -0.00027 -0.06411 -0.07850 -0.14255 -1.20678 D33 -0.09612 0.00005 -0.07625 -0.06301 -0.13925 -0.23537 D34 3.03681 -0.00009 -0.05526 -0.06837 -0.12360 2.91321 D35 -2.15820 -0.00011 -0.08625 -0.07177 -0.15812 -2.31632 D36 0.97474 -0.00025 -0.06526 -0.07713 -0.14248 0.83226 D37 -3.08524 -0.00026 -0.01885 -0.05256 -0.07137 3.12657 D38 -1.10339 -0.00017 -0.01811 -0.04974 -0.06782 -1.17120 D39 -0.90637 -0.00039 -0.03387 -0.06493 -0.09884 -1.00522 D40 1.07548 -0.00030 -0.03314 -0.06211 -0.09528 0.98019 D41 1.13530 -0.00011 -0.02286 -0.05051 -0.07337 1.06194 D42 3.11715 -0.00002 -0.02212 -0.04769 -0.06981 3.04735 D43 3.02359 -0.00015 0.00293 -0.00206 0.00086 3.02444 D44 -0.12262 -0.00016 -0.00330 -0.00430 -0.00758 -0.13020 D45 -3.11992 -0.00014 -0.02159 -0.01526 -0.03689 3.12637 D46 -3.11249 -0.00009 -0.01689 -0.00571 -0.02256 -3.13504 D47 0.01328 -0.00026 -0.00125 -0.02043 -0.02173 -0.00846 D48 0.02071 -0.00021 0.00345 -0.01088 -0.00740 0.01331 D49 0.08435 0.00082 -0.00803 0.02309 0.01477 0.09912 D50 2.26495 0.00052 0.02049 0.03463 0.05538 2.32034 D51 -3.05330 0.00083 -0.00272 0.02499 0.02202 -3.03129 D52 -0.87270 0.00052 0.02580 0.03654 0.06263 -0.81007 D53 2.53898 0.00028 -0.00108 -0.00208 -0.00317 2.53581 D54 0.27794 -0.00042 0.00338 -0.01098 -0.00761 0.27033 D55 -0.60692 0.00027 -0.00690 -0.00417 -0.01105 -0.61798 D56 -2.86796 -0.00043 -0.00243 -0.01307 -0.01549 -2.88346 D57 3.12596 -0.00008 -0.00858 -0.01427 -0.02277 3.10320 D58 -0.00379 0.00000 -0.00110 0.00092 -0.00016 -0.00394 D59 0.00670 -0.00009 -0.00322 -0.02509 -0.02833 -0.02163 D60 0.02232 0.00002 0.00666 -0.00505 0.00163 0.02395 D61 -3.03116 0.00026 -0.02157 0.00836 -0.01317 -3.04433 D62 1.06611 0.00015 -0.01376 0.01718 0.00337 1.06948 D63 -0.99504 -0.00015 -0.01647 0.00788 -0.00859 -1.00363 D64 -0.89264 0.00013 -0.02201 0.00563 -0.01633 -0.90897 D65 -3.07856 0.00002 -0.01420 0.01446 0.00021 -3.07835 D66 1.14349 -0.00028 -0.01691 0.00515 -0.01175 1.13173 D67 1.13657 0.00018 -0.02025 0.00665 -0.01355 1.12302 D68 -1.04935 0.00007 -0.01244 0.01548 0.00299 -1.04636 D69 -3.11049 -0.00023 -0.01515 0.00617 -0.00897 -3.11946 D70 -3.05653 -0.00015 0.01039 -0.00277 0.00760 -3.04892 D71 1.09741 -0.00010 0.01055 -0.00245 0.00810 1.10551 D72 -0.93829 0.00002 0.00670 -0.00278 0.00394 -0.93435 D73 1.10152 -0.00005 0.00989 0.00078 0.01066 1.11218 D74 -1.02773 -0.00000 0.01005 0.00110 0.01115 -1.01658 D75 -3.06343 0.00011 0.00621 0.00077 0.00699 -3.05644 D76 -0.95064 -0.00004 0.00883 -0.00113 0.00769 -0.94296 D77 -3.07989 0.00001 0.00899 -0.00081 0.00818 -3.07171 D78 1.16759 0.00013 0.00514 -0.00113 0.00402 1.17162 D79 -2.00222 0.00041 0.07681 0.07165 0.14838 -1.85384 D80 1.15521 -0.00052 0.06731 0.05121 0.11843 1.27364 D81 0.16070 0.00057 0.06751 0.06392 0.13146 0.29216 D82 -2.96505 -0.00036 0.05801 0.04348 0.10151 -2.86354 D83 2.23261 0.00062 0.07537 0.07285 0.14828 2.38090 D84 -0.89314 -0.00032 0.06588 0.05241 0.11833 -0.77481 D85 -3.04959 -0.00008 0.04185 0.05028 0.09209 -2.95749 D86 1.25043 -0.00024 0.04020 0.04513 0.08529 1.33572 D87 1.07070 0.00041 0.05526 0.06601 0.12130 1.19200 D88 -0.91247 0.00025 0.05361 0.06086 0.11450 -0.79797 D89 -0.98906 0.00038 0.04412 0.05786 0.10199 -0.88707 D90 -2.97222 0.00022 0.04248 0.05270 0.09518 -2.87704 D91 -2.76006 0.00017 0.03734 0.04458 0.08191 -2.67815 D92 0.40952 0.00025 0.03617 0.05013 0.08630 0.49582 D93 -0.58743 0.00016 0.03774 0.04459 0.08232 -0.50511 D94 2.58214 0.00025 0.03658 0.05014 0.08672 2.66886 D95 1.38670 0.00022 0.04272 0.04798 0.09071 1.47740 D96 -1.72692 0.00031 0.04155 0.05353 0.09510 -1.63182 D97 3.13874 0.00063 0.01807 0.02275 0.04079 -3.10366 D98 0.01267 -0.00031 0.00874 0.00270 0.01146 0.02414 D99 3.08581 0.00001 -0.00310 -0.00472 -0.00782 3.07799 D100 3.10672 0.00001 -0.00275 -0.00603 -0.00878 3.09794 D101 -0.02861 0.00006 -0.00421 0.00057 -0.00364 -0.03225 D102 -0.00769 0.00007 -0.00386 -0.00074 -0.00461 -0.01230 D103 0.06828 0.00004 0.00728 -0.00787 -0.00059 0.06769 D104 0.02183 0.00002 0.00651 -0.00495 0.00157 0.02340 D105 -3.10955 0.00001 -0.00067 -0.00128 -0.00194 -3.11149 D106 -0.00428 0.00000 -0.00125 0.00102 -0.00021 -0.00449 Item Value Threshold Converged? Maximum Force 0.002708 0.002500 NO RMS Force 0.000579 0.001667 YES Maximum Displacement 0.566888 0.010000 NO RMS Displacement 0.134496 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532425 0.000000 3 C 1.531662 2.550710 0.000000 4 C 2.568774 1.545489 3.935567 0.000000 5 N 2.445617 3.820201 1.454548 5.014159 0.000000 6 C 3.899456 2.516586 5.065081 1.533817 6.304110 7 N 3.022918 2.471961 4.418696 1.456231 5.286788 8 C 3.634576 4.888326 2.359357 6.187269 1.278995 9 O 4.802676 3.418201 5.928178 2.443249 7.181171 10 O 4.351992 2.997816 5.359684 2.402727 6.625763 11 N 4.735453 6.112207 3.653239 7.296353 2.319060 12 N 4.347632 5.301437 2.852035 6.755289 2.406977 13 C 13.339208 11.911791 14.008399 11.409282 15.370351 14 C 14.813355 13.372881 15.443308 12.897003 16.819061 15 C 12.810970 11.441782 13.373116 11.085769 14.706907 16 C 15.466786 13.997307 16.190808 13.395994 17.576591 17 N 15.000637 13.550725 15.507412 13.217379 16.905919 18 C 11.366935 10.027257 11.944304 9.685575 13.258343 19 O 15.815217 14.316263 16.524631 13.724314 17.934778 20 O 15.768672 14.329251 16.584226 13.617043 17.935696 21 O 11.035313 9.786134 11.557906 9.528287 12.815078 22 O 10.574591 9.168300 11.228144 8.742150 12.580603 23 H 1.098231 2.166435 2.149765 2.820623 2.666212 24 H 1.093909 2.166268 2.154229 2.787964 2.665372 25 H 2.170969 1.096725 2.804483 2.161118 4.139301 26 H 2.170103 1.101031 2.778855 2.160090 4.119590 27 H 2.160364 2.774907 1.103796 4.207610 2.114748 28 H 2.160357 2.764374 1.107814 4.217928 2.133285 29 H 2.763826 2.153176 4.201316 1.097645 5.107564 30 H 3.941970 3.359786 5.389618 2.036938 6.204964 31 H 3.426442 2.713074 4.617192 2.025619 5.575453 32 H 5.262554 3.839957 6.207236 3.232946 7.519997 33 H 4.649220 6.127662 3.845147 7.152258 2.395381 34 H 5.526381 6.858266 4.341344 8.093919 3.081531 35 H 5.174643 6.127140 3.726439 7.568265 3.185321 36 H 4.001839 4.706302 2.501928 6.216575 2.614975 37 H 13.346263 11.940132 14.114792 11.316075 15.447673 38 H 12.786851 11.321272 13.459341 10.817538 14.849318 39 H 15.395156 13.990802 16.020298 13.518404 17.368349 40 H 13.435218 12.116200 13.995848 11.756219 15.290266 41 H 13.034496 11.659731 13.487997 11.428552 14.840115 42 H 16.003139 14.555345 16.488875 14.234286 17.887201 43 H 14.780965 13.301938 15.292338 12.961895 16.712744 44 H 16.230096 14.778530 17.090500 14.005062 18.445925 45 H 9.657194 8.275998 10.317807 7.870247 11.653869 6 7 8 9 10 6 C 0.000000 7 N 2.489112 0.000000 8 C 7.393892 6.531513 0.000000 9 O 1.212592 2.830270 8.279226 0.000000 10 O 1.356824 3.671538 7.605839 2.253244 0.000000 11 N 8.590986 7.535742 1.395277 9.495197 8.812834 12 N 7.763445 7.251819 1.403797 8.616608 7.855203 13 C 9.956062 12.368630 16.090390 9.704154 9.104297 14 C 11.428777 13.833025 17.512239 11.126503 10.605497 15 C 9.706390 12.177008 15.342699 9.625595 8.708316 16 C 11.895343 14.209473 18.341857 11.465566 11.198711 17 N 11.751360 14.173740 17.528362 11.438411 10.939538 18 C 8.352094 10.826660 13.906012 8.373948 7.291467 19 O 12.201014 14.461730 18.707603 11.669925 11.606244 20 O 12.142609 14.409669 18.747233 11.740330 11.437014 21 O 8.309081 10.762788 13.407254 8.505409 7.129856 22 O 7.333258 9.796040 13.303115 7.228595 6.392482 23 H 4.179951 3.410832 3.808005 5.217179 4.433746 24 H 4.233102 2.672000 3.927961 4.963144 4.951543 25 H 2.657043 3.402214 5.039909 3.683699 2.611346 26 H 2.771614 2.707143 5.103597 3.343692 3.438189 27 H 5.193478 4.539520 2.781070 5.880523 5.620679 28 H 5.135801 5.003828 2.628688 6.083544 5.152372 29 H 2.132850 2.082999 6.279681 3.166653 2.555286 30 H 2.677444 1.019180 7.465203 2.808967 3.858772 31 H 2.652344 1.020424 6.768394 2.642378 3.953488 32 H 1.880464 4.357189 8.469760 2.280991 0.978388 33 H 8.541147 7.253862 1.986657 9.434827 8.849594 34 H 9.364152 8.271166 2.034213 10.214227 9.624766 35 H 8.551614 8.141228 2.034631 9.454545 8.530697 36 H 7.083552 6.841084 2.041788 7.923569 7.106736 37 H 9.878602 12.241137 16.222817 9.633291 9.038358 38 H 9.328953 11.714786 15.592085 8.982375 8.574450 39 H 12.083530 14.504856 18.039846 11.858765 11.185956 40 H 10.425273 12.888204 15.903135 10.422557 9.361488 41 H 10.054001 12.537070 15.412297 9.964463 9.066514 42 H 12.768196 15.188281 18.490460 12.446963 11.955944 43 H 11.472575 13.849826 17.356220 11.070334 10.755628 44 H 12.521292 14.717432 19.294498 12.042788 11.900141 45 H 6.502782 8.976240 12.381022 6.501828 5.494866 11 12 13 14 15 11 N 0.000000 12 N 2.324272 0.000000 13 C 17.364067 15.876308 0.000000 14 C 18.798873 17.245183 1.546377 0.000000 15 C 16.593128 15.062335 1.532897 2.544669 0.000000 16 C 19.637977 18.142448 2.508934 1.533012 3.880113 17 N 18.841155 17.152789 2.466905 1.457556 2.977486 18 C 15.140719 13.668294 2.581766 3.929248 1.512846 19 O 20.030271 18.487586 3.376378 2.437764 4.751456 20 O 20.009187 18.632812 3.021903 2.397768 4.365880 21 O 14.595294 13.160121 3.688944 4.941045 2.418447 22 O 14.571232 13.121033 2.796932 4.282818 2.398434 23 H 4.728633 4.654275 13.414055 14.916641 12.840371 24 H 4.875440 4.815715 14.001050 15.473774 13.563154 25 H 6.303983 5.254439 11.270916 12.730594 10.693115 26 H 6.393272 5.357702 11.969034 13.382679 11.552484 27 H 4.106177 2.968168 14.067195 15.462326 13.480282 28 H 3.949034 2.717048 13.463384 14.885299 12.732798 29 H 7.278422 6.954117 11.524018 13.043456 11.150476 30 H 8.415908 8.229488 12.191374 13.655584 12.096156 31 H 7.839047 7.371355 12.334216 13.756001 12.196622 32 H 9.709172 8.633951 8.192003 9.682928 7.860372 33 H 1.012259 3.198030 17.611189 19.072841 16.893543 34 H 1.012315 2.527205 18.099687 19.512407 17.322939 35 H 2.458097 1.014950 16.333948 17.690319 15.445021 36 H 3.216552 1.012887 14.928207 16.282012 14.113020 37 H 17.467991 16.099212 1.095464 2.168967 2.173873 38 H 16.893683 15.378235 1.096271 2.165005 2.165586 39 H 19.298775 17.773438 2.159005 1.096722 2.745278 40 H 17.116327 15.630594 2.184219 2.833865 1.094767 41 H 16.683797 15.036131 2.154100 2.718319 1.097533 42 H 19.803224 18.087365 3.350525 2.039754 3.834385 43 H 18.692278 16.981569 2.784528 2.025153 3.501305 44 H 20.561799 19.213587 3.845884 3.231615 5.264315 45 H 13.635780 12.228296 3.754070 5.250147 3.216689 16 17 18 19 20 16 C 0.000000 17 N 2.488954 0.000000 18 C 5.090098 4.346927 0.000000 19 O 1.210679 2.830089 5.901855 0.000000 20 O 1.357116 3.663319 5.458935 2.258312 0.000000 21 O 6.172417 5.322688 1.212222 7.044980 6.448491 22 O 5.157576 4.700717 1.357293 5.789008 5.567993 23 H 15.595777 15.180105 11.362316 16.020104 15.821373 24 H 16.045757 15.686193 12.137603 16.349978 16.327785 25 H 13.449052 12.880942 9.258020 13.820352 13.801464 26 H 13.975862 13.471113 10.196925 14.207504 14.391665 27 H 16.180778 15.449718 12.099353 16.438303 16.645767 28 H 15.715489 14.916829 11.301189 16.091770 16.129705 29 H 13.569382 13.450336 9.710833 13.983274 13.701185 30 H 13.944757 14.085527 10.775453 14.200867 14.067232 31 H 14.097641 14.022643 10.898806 14.268784 14.371787 32 H 10.249962 10.017485 6.483277 10.637695 10.512946 33 H 19.859437 19.181732 15.424039 20.257399 20.176873 34 H 20.360017 19.499529 15.889801 20.720226 20.774917 35 H 18.647426 17.580582 14.053834 19.029809 19.138083 36 H 17.188069 16.166201 12.735179 17.524453 17.703898 37 H 2.669730 3.403792 2.883120 3.663603 2.665641 38 H 2.764906 2.705727 2.801342 3.287303 3.473409 39 H 2.138173 2.084839 4.198162 3.182419 2.535512 40 H 4.198300 3.407804 2.104511 5.215935 4.467911 41 H 4.166371 2.568273 2.118395 4.866069 4.915168 42 H 2.762353 1.019016 5.266565 2.970380 3.890475 43 H 2.576045 1.020646 4.684634 2.510311 3.895919 44 H 1.885175 4.358162 6.293606 2.297664 0.977557 45 H 6.116034 5.647431 1.872369 6.741168 6.464174 21 22 23 24 25 21 O 0.000000 22 O 2.248077 0.000000 23 H 10.946131 10.644486 0.000000 24 H 11.870759 11.272882 1.756150 0.000000 25 H 8.938672 8.491737 2.512404 3.074992 0.000000 26 H 10.051015 9.271701 3.077629 2.536205 1.761331 27 H 11.796654 11.323038 3.060561 2.506953 3.130763 28 H 10.845122 10.677779 2.501405 3.063574 2.563602 29 H 9.457424 8.854169 2.566553 3.065568 2.503619 30 H 10.762944 9.712575 4.163118 3.579921 4.173270 31 H 10.920361 9.806632 4.057821 3.034549 3.662683 32 H 6.431492 5.509437 5.400539 5.836065 3.432667 33 H 14.896326 14.814678 4.550810 4.616295 6.444730 34 H 15.359076 15.315255 5.635387 5.603280 7.069319 35 H 13.476607 13.591750 5.339065 5.699106 5.970102 36 H 12.248543 12.186612 4.397211 4.622181 4.536667 37 H 3.882182 3.018412 13.359117 13.976692 11.336069 38 H 4.008945 2.508129 12.936651 13.405866 10.735365 39 H 5.027423 4.823254 15.434706 16.090819 13.305017 40 H 2.567019 3.249148 13.390639 14.217891 11.330094 41 H 2.882255 2.909105 13.126000 13.810766 10.883324 42 H 6.175365 5.701313 16.184484 16.693914 13.878091 43 H 5.753862 4.758062 15.025999 15.421602 12.687397 44 H 7.316259 6.264501 16.305589 16.737988 14.308780 45 H 2.260604 0.978742 9.698090 10.376607 7.576004 26 27 28 29 30 26 H 0.000000 27 H 2.546777 0.000000 28 H 3.079414 1.768351 0.000000 29 H 3.054534 4.720975 4.400620 0.000000 30 H 3.641392 5.554809 5.939977 2.372609 0.000000 31 H 2.518774 4.490134 5.231314 2.924482 1.615426 32 H 4.100956 6.375682 5.961439 3.465209 4.436828 33 H 6.478064 4.376758 4.324766 7.069170 8.072836 34 H 7.017710 4.589088 4.647880 8.155978 9.175740 35 H 6.254987 3.947433 3.422848 7.682403 9.101209 36 H 4.708984 2.526324 2.102232 6.479820 7.826259 37 H 12.068401 14.232312 13.606312 11.356596 11.984730 38 H 11.301062 13.451550 12.964883 11.019913 11.546262 39 H 14.065141 16.096522 15.420744 13.592592 14.322278 40 H 12.299315 14.167609 13.316858 11.736942 12.794723 41 H 11.696163 13.533058 12.814016 11.565013 12.529888 42 H 14.465653 16.421918 15.885058 14.467989 15.098515 43 H 13.150342 15.171585 14.751094 13.268670 13.761439 44 H 14.813931 17.127530 16.685896 14.113542 14.329247 45 H 8.432078 10.453789 9.760603 7.948101 8.925085 31 32 33 34 35 31 H 0.000000 32 H 4.499900 0.000000 33 H 7.621853 9.778973 0.000000 34 H 8.488271 10.497030 1.678691 0.000000 35 H 8.310667 9.303669 3.442210 2.538896 0.000000 36 H 6.915911 7.834669 3.999934 3.522307 1.678235 37 H 12.267816 8.142495 17.657882 18.242824 16.570479 38 H 11.609686 7.629049 17.136519 17.606203 15.884769 39 H 14.486923 10.294393 19.576180 20.031193 18.174365 40 H 12.972609 8.559628 17.415645 17.866415 15.963994 41 H 12.496056 8.222051 17.042471 17.368206 15.399196 42 H 15.028252 11.035400 20.158780 20.452074 18.499218 43 H 13.633121 9.812450 19.026653 19.328392 17.453930 44 H 14.651899 10.968418 20.701578 21.326686 19.753792 45 H 9.033900 4.647329 13.869608 14.393923 12.696684 36 37 38 39 40 36 H 0.000000 37 H 15.177635 0.000000 38 H 14.423299 1.761454 0.000000 39 H 16.819056 2.511391 3.059617 0.000000 40 H 14.697422 2.520214 3.083033 2.587754 0.000000 41 H 14.065177 3.067893 2.531832 2.998171 1.754481 42 H 17.096752 4.177992 3.673589 2.315501 4.069417 43 H 15.990352 3.720476 2.613718 2.914096 4.145805 44 H 18.290274 3.460955 4.114916 3.458124 5.427040 45 H 11.307349 3.874645 3.468271 5.743757 3.942665 41 42 43 44 45 41 H 0.000000 42 H 3.394867 0.000000 43 H 3.079247 1.617892 0.000000 44 H 5.792094 4.512571 4.428044 0.000000 45 H 3.686607 6.645472 5.695903 7.142457 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.345706 0.686925 -0.268598 2 6 0 4.888734 0.864018 0.172080 3 6 0 7.043536 -0.472533 0.448812 4 6 0 4.187592 2.058449 -0.513684 5 7 0 8.419261 -0.583766 -0.010226 6 6 0 2.697371 2.058595 -0.150591 7 7 0 4.848210 3.311185 -0.174798 8 6 0 9.086984 -1.638170 0.269428 9 8 0 2.150987 2.873114 0.562433 10 8 0 2.029657 1.021302 -0.715526 11 7 0 10.356897 -1.829979 -0.275850 12 7 0 8.705162 -2.693371 1.112879 13 6 0 -6.948588 -0.405834 -0.222952 14 6 0 -8.397529 -0.653186 0.257330 15 6 0 -6.233626 -1.721924 -0.549308 16 6 0 -9.105100 0.695208 0.434248 17 7 0 -8.398760 -1.451725 1.476675 18 6 0 -4.768894 -1.606893 -0.909907 19 8 0 -9.361638 1.209427 1.499851 20 8 0 -9.404535 1.271907 -0.757190 21 8 0 -4.166346 -2.390716 -1.611362 22 8 0 -4.157119 -0.541256 -0.333371 23 1 0 6.387020 0.503461 -1.350608 24 1 0 6.906077 1.609022 -0.088714 25 1 0 4.315111 -0.046307 -0.040218 26 1 0 4.842556 1.016501 1.261522 27 1 0 7.007545 -0.295963 1.537800 28 1 0 6.468911 -1.402183 0.267676 29 1 0 4.255770 1.911687 -1.599335 30 1 0 4.378754 4.081917 -0.648413 31 1 0 4.706872 3.492454 0.819400 32 1 0 1.101480 1.100130 -0.416332 33 1 0 10.643072 -1.008088 -0.792830 34 1 0 11.059075 -2.121636 0.392479 35 1 0 9.036924 -3.601033 0.802706 36 1 0 7.717629 -2.712137 1.337305 37 1 0 -6.967338 0.248531 -1.101302 38 1 0 -6.401885 0.128768 0.562622 39 1 0 -8.930248 -1.207957 -0.524488 40 1 0 -6.718735 -2.243806 -1.380465 41 1 0 -6.306909 -2.389502 0.318763 42 1 0 -9.348749 -1.755075 1.686182 43 1 0 -8.136989 -0.847207 2.256259 44 1 0 -9.817208 2.134360 -0.553492 45 1 0 -3.219301 -0.600498 -0.607093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4394952 0.0324390 0.0309550 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1543.3992088485 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14177172 A.U. after 13 cycles Convg = 0.6133D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003661407 RMS 0.000547845 Step number 16 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 7.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00230 0.00230 0.00231 0.00261 Eigenvalues --- 0.00273 0.00308 0.00347 0.00520 0.00748 Eigenvalues --- 0.01268 0.01376 0.01454 0.01779 0.01891 Eigenvalues --- 0.02090 0.02405 0.02686 0.03106 0.03246 Eigenvalues --- 0.03409 0.03426 0.03541 0.03643 0.03829 Eigenvalues --- 0.03919 0.03946 0.03971 0.03999 0.04525 Eigenvalues --- 0.04591 0.04622 0.04636 0.04721 0.04735 Eigenvalues --- 0.04770 0.04817 0.05150 0.05244 0.05382 Eigenvalues --- 0.05722 0.05894 0.06272 0.06585 0.06658 Eigenvalues --- 0.08089 0.08294 0.08365 0.10193 0.11458 Eigenvalues --- 0.12031 0.12191 0.12265 0.13276 0.13497 Eigenvalues --- 0.14014 0.15528 0.15785 0.15968 0.15999 Eigenvalues --- 0.16007 0.16029 0.16038 0.16072 0.16190 Eigenvalues --- 0.16547 0.16789 0.17373 0.17590 0.18823 Eigenvalues --- 0.19245 0.19316 0.21831 0.21943 0.21979 Eigenvalues --- 0.22131 0.22340 0.24401 0.24813 0.24981 Eigenvalues --- 0.25058 0.25106 0.25572 0.26162 0.27236 Eigenvalues --- 0.27305 0.27331 0.27468 0.27556 0.27985 Eigenvalues --- 0.28954 0.34227 0.34252 0.34290 0.34294 Eigenvalues --- 0.34347 0.34356 0.34383 0.34401 0.34414 Eigenvalues --- 0.34428 0.34445 0.34477 0.35579 0.36156 Eigenvalues --- 0.36603 0.37642 0.37945 0.43986 0.43987 Eigenvalues --- 0.44007 0.44024 0.46691 0.50329 0.57413 Eigenvalues --- 0.59920 0.61145 0.61183 0.63453 0.69458 Eigenvalues --- 0.71717 0.76266 0.77221 0.78567 0.91338 Eigenvalues --- 0.91924 0.93893 0.94488 1.010961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.951 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.31045 -0.31045 Cosine: 0.951 > 0.500 Length: 1.108 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.06691350 RMS(Int)= 0.00117784 Iteration 2 RMS(Cart)= 0.00183529 RMS(Int)= 0.00002126 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00002124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89586 -0.00024 -0.00007 -0.00082 -0.00089 2.89498 R2 2.89442 0.00018 0.00020 0.00074 0.00095 2.89537 R3 2.07536 0.00002 0.00003 0.00011 0.00014 2.07550 R4 2.06719 -0.00002 -0.00003 -0.00024 -0.00027 2.06692 R5 2.92055 0.00008 0.00150 0.00153 0.00303 2.92358 R6 2.07251 0.00008 0.00018 0.00034 0.00052 2.07303 R7 2.08065 -0.00001 -0.00023 -0.00007 -0.00030 2.08035 R8 2.74870 -0.00080 -0.00064 -0.00264 -0.00328 2.74542 R9 2.08587 0.00022 0.00008 0.00070 0.00078 2.08665 R10 2.09347 0.00040 0.00012 0.00115 0.00128 2.09474 R11 2.89849 -0.00120 -0.00097 -0.00475 -0.00572 2.89278 R12 2.75188 0.00066 -0.00070 0.00178 0.00108 2.75296 R13 2.07425 0.00009 -0.00088 -0.00010 -0.00098 2.07327 R14 2.41695 0.00143 0.00081 0.00165 0.00246 2.41941 R15 2.29147 -0.00075 -0.00039 -0.00078 -0.00118 2.29029 R16 2.56403 0.00028 0.00017 0.00146 0.00163 2.56566 R17 1.92597 0.00005 0.00004 0.00013 0.00018 1.92615 R18 1.92832 0.00006 -0.00000 0.00020 0.00020 1.92852 R19 2.63669 0.00308 -0.00514 0.00382 -0.00132 2.63537 R20 2.65279 -0.00366 0.00146 -0.00600 -0.00454 2.64825 R21 1.84889 -0.00226 -0.00023 -0.00341 -0.00364 1.84525 R22 10.38379 0.00016 0.07806 0.05202 0.13008 10.51387 R23 1.91289 0.00148 -0.00050 0.00270 0.00220 1.91510 R24 1.91300 0.00227 -0.00063 0.00444 0.00380 1.91680 R25 1.91798 -0.00077 -0.00047 -0.00166 -0.00213 1.91585 R26 1.91408 -0.00075 -0.00067 -0.00171 -0.00238 1.91170 R27 2.92223 -0.00004 0.00130 0.00030 0.00160 2.92383 R28 2.89676 -0.00012 0.00038 -0.00030 0.00007 2.89683 R29 2.07013 -0.00004 0.00035 -0.00003 0.00032 2.07045 R30 2.07165 -0.00010 -0.00023 -0.00046 -0.00069 2.07097 R31 2.89697 -0.00108 -0.00122 -0.00380 -0.00502 2.89195 R32 2.75438 0.00075 -0.00007 0.00166 0.00159 2.75597 R33 2.07250 0.00011 -0.00084 0.00007 -0.00077 2.07174 R34 2.85886 -0.00016 -0.00041 -0.00124 -0.00165 2.85722 R35 2.06881 0.00016 -0.00041 0.00037 -0.00004 2.06877 R36 2.07404 0.00009 0.00008 0.00046 0.00054 2.07458 R37 2.28785 0.00071 -0.00043 0.00081 0.00038 2.28824 R38 2.56458 -0.00174 0.00054 -0.00149 -0.00095 2.56362 R39 1.92566 -0.00007 0.00007 -0.00022 -0.00014 1.92552 R40 1.92874 0.00004 0.00016 0.00009 0.00026 1.92900 R41 2.29077 -0.00128 -0.00009 -0.00138 -0.00147 2.28930 R42 2.56491 0.00125 -0.00037 0.00264 0.00227 2.56718 R43 1.84731 -0.00113 -0.00035 -0.00203 -0.00238 1.84494 R44 10.41133 0.00000 0.07871 0.05220 0.13091 10.54224 R45 1.84956 -0.00254 -0.00011 -0.00400 -0.00412 1.84544 A1 1.96704 0.00005 0.00055 -0.00005 0.00050 1.96754 A2 1.91600 0.00003 0.00012 0.00034 0.00046 1.91646 A3 1.92020 -0.00011 -0.00067 -0.00134 -0.00201 1.91819 A4 1.89428 -0.00006 -0.00024 -0.00018 -0.00042 1.89386 A5 1.90465 0.00007 -0.00019 0.00079 0.00059 1.90525 A6 1.85830 0.00002 0.00042 0.00050 0.00093 1.85923 A7 1.97474 -0.00003 -0.00063 0.00045 -0.00018 1.97456 A8 1.92377 -0.00002 0.00020 -0.00116 -0.00096 1.92281 A9 1.91816 0.00007 0.00009 0.00176 0.00185 1.92001 A10 1.89475 0.00000 0.00056 -0.00162 -0.00106 1.89369 A11 1.88914 0.00001 -0.00104 0.00102 -0.00003 1.88911 A12 1.85934 -0.00004 0.00090 -0.00050 0.00041 1.85974 A13 1.91876 0.00067 -0.00032 0.00328 0.00295 1.92171 A14 1.90303 -0.00027 -0.00014 -0.00297 -0.00311 1.89992 A15 1.89900 -0.00027 -0.00014 -0.00049 -0.00064 1.89836 A16 1.93310 -0.00027 -0.00013 -0.00163 -0.00176 1.93134 A17 1.95500 0.00007 0.00071 0.00325 0.00396 1.95895 A18 1.85318 0.00002 0.00002 -0.00177 -0.00175 1.85142 A19 1.91326 0.00004 -0.00617 -0.00226 -0.00844 1.90482 A20 1.93455 0.00017 -0.00142 0.00206 0.00060 1.93515 A21 1.88321 0.00003 0.00032 0.00150 0.00186 1.88507 A22 1.96664 -0.00011 0.00090 -0.00066 0.00016 1.96680 A23 1.86973 -0.00005 0.00508 -0.00050 0.00457 1.87430 A24 1.89338 -0.00008 0.00173 -0.00010 0.00160 1.89498 A25 2.08038 0.00032 0.00140 0.00095 0.00234 2.08273 A26 2.18590 -0.00002 0.00128 -0.00026 0.00098 2.18689 A27 1.96004 0.00036 -0.00168 0.00100 -0.00073 1.95932 A28 2.13722 -0.00034 0.00041 -0.00080 -0.00043 2.13679 A29 1.91075 -0.00015 0.00189 -0.00038 0.00152 1.91227 A30 1.89306 -0.00018 -0.00035 -0.00090 -0.00125 1.89181 A31 1.82825 0.00021 0.00026 0.00259 0.00285 1.83110 A32 2.09791 -0.00029 0.00040 -0.00083 -0.00044 2.09748 A33 2.22567 0.00075 -0.00093 0.00219 0.00125 2.22692 A34 1.95954 -0.00045 0.00052 -0.00129 -0.00078 1.95877 A35 1.85244 -0.00022 0.00061 -0.00101 -0.00035 1.85209 A36 2.32886 -0.00014 0.00111 -0.00045 0.00061 2.32947 A37 0.47678 0.00008 0.00060 0.00074 0.00136 0.47813 A38 1.92333 0.00035 0.00585 0.00038 0.00615 1.92948 A39 1.99645 -0.00108 0.00391 -0.00915 -0.00532 1.99113 A40 1.95520 -0.00028 0.00363 -0.00698 -0.00350 1.95170 A41 1.98198 0.00032 0.00102 0.00334 0.00435 1.98632 A42 1.99571 0.00004 -0.00036 0.00085 0.00048 1.99619 A43 1.94963 0.00000 0.00052 0.00145 0.00196 1.95159 A44 1.94531 -0.00032 -0.00017 -0.00187 -0.00205 1.94325 A45 1.90555 0.00009 -0.00039 0.00098 0.00059 1.90614 A46 1.89939 0.00007 0.00002 -0.00095 -0.00093 1.89846 A47 1.92851 0.00013 -0.00047 0.00147 0.00099 1.92950 A48 1.91628 0.00011 0.00017 -0.00022 -0.00005 1.91623 A49 1.86691 -0.00007 0.00090 0.00067 0.00156 1.86847 A50 1.90458 0.00009 -0.00682 -0.00067 -0.00751 1.89708 A51 1.92650 0.00002 -0.00003 0.00040 0.00032 1.92682 A52 1.89087 0.00002 0.00135 0.00001 0.00138 1.89225 A53 1.96595 0.00004 -0.00026 0.00095 0.00063 1.96658 A54 1.87864 -0.00021 0.00368 -0.00162 0.00207 1.88070 A55 1.89528 0.00004 0.00241 0.00086 0.00326 1.89854 A56 2.02311 0.00022 -0.00113 -0.00006 -0.00120 2.02190 A57 1.94362 -0.00011 0.00060 -0.00046 0.00014 1.94376 A58 1.89937 -0.00007 -0.00209 -0.00098 -0.00307 1.89630 A59 1.85908 -0.00005 0.00016 0.00052 0.00068 1.85976 A60 1.87488 -0.00006 0.00098 -0.00014 0.00082 1.87571 A61 1.85556 0.00004 0.00182 0.00130 0.00311 1.85868 A62 2.18091 -0.00006 0.00098 -0.00091 0.00000 2.18092 A63 1.95443 0.00080 -0.00089 0.00372 0.00276 1.95719 A64 2.14775 -0.00074 -0.00008 -0.00286 -0.00301 2.14474 A65 1.91333 0.00004 0.00130 0.00141 0.00270 1.91604 A66 1.89049 -0.00024 -0.00032 -0.00142 -0.00174 1.88875 A67 1.83214 0.00023 0.00136 0.00447 0.00582 1.83797 A68 2.17732 0.00079 0.00095 0.00384 0.00479 2.18211 A69 1.97670 -0.00069 -0.00054 -0.00368 -0.00422 1.97247 A70 2.12870 -0.00010 -0.00044 -0.00016 -0.00061 2.12810 A71 1.85992 -0.00030 -0.00087 -0.00122 -0.00209 1.85784 A72 2.28858 -0.00005 0.00044 0.00030 0.00074 2.28932 A73 1.83959 -0.00001 0.00041 0.00033 0.00074 1.84033 A74 0.44933 -0.00004 0.00002 -0.00003 -0.00001 0.44932 A75 2.65963 -0.00011 -0.00066 -0.00085 -0.00153 2.65810 A76 2.69740 0.00007 0.00003 0.00018 0.00021 2.69762 D1 3.11080 0.00004 -0.00708 -0.00011 -0.00719 3.10361 D2 -1.04723 0.00001 -0.00664 -0.00274 -0.00939 -1.05662 D3 0.99694 -0.00001 -0.00537 -0.00298 -0.00835 0.98858 D4 -1.05869 0.00003 -0.00693 -0.00014 -0.00706 -1.06575 D5 1.06646 -0.00001 -0.00649 -0.00277 -0.00926 1.05720 D6 3.11064 -0.00002 -0.00522 -0.00301 -0.00823 3.10241 D7 0.98082 0.00001 -0.00673 -0.00011 -0.00685 0.97398 D8 3.10598 -0.00003 -0.00630 -0.00275 -0.00905 3.09693 D9 -1.13304 -0.00005 -0.00503 -0.00299 -0.00801 -1.14105 D10 -3.13872 0.00016 0.00091 -0.00233 -0.00141 -3.14013 D11 -1.01641 0.00009 0.00046 -0.00418 -0.00372 -1.02012 D12 0.99763 -0.00018 0.00033 -0.00815 -0.00782 0.98981 D13 1.01843 0.00013 0.00057 -0.00259 -0.00203 1.01641 D14 3.14075 0.00005 0.00012 -0.00444 -0.00433 3.13641 D15 -1.12841 -0.00021 -0.00001 -0.00842 -0.00843 -1.13684 D16 -0.99999 0.00010 0.00030 -0.00352 -0.00322 -1.00321 D17 1.12232 0.00003 -0.00015 -0.00537 -0.00552 1.11680 D18 3.13635 -0.00024 -0.00028 -0.00934 -0.00962 3.12673 D19 3.02104 -0.00009 0.00769 -0.03002 -0.02234 2.99869 D20 -1.08029 -0.00009 0.00330 -0.03103 -0.02771 -1.10800 D21 0.99051 -0.00007 0.00477 -0.02905 -0.02428 0.96623 D22 0.87967 -0.00004 0.00744 -0.02766 -0.02023 0.85945 D23 3.06153 -0.00004 0.00306 -0.02867 -0.02560 3.03594 D24 -1.15086 -0.00002 0.00453 -0.02669 -0.02216 -1.17302 D25 -1.13197 -0.00001 0.00664 -0.02676 -0.02014 -1.15210 D26 1.04989 -0.00000 0.00225 -0.02777 -0.02550 1.02439 D27 3.12069 0.00001 0.00372 -0.02579 -0.02207 3.09862 D28 -2.90619 -0.00011 0.01555 0.00221 0.01776 -2.88844 D29 1.27273 -0.00005 0.01602 0.00483 0.02085 1.29358 D30 -0.79264 0.00006 0.01562 0.00603 0.02165 -0.77098 D31 1.92783 -0.00003 -0.04911 -0.02745 -0.07655 1.85129 D32 -1.20678 0.00003 -0.04425 -0.01867 -0.06289 -1.26967 D33 -0.23537 -0.00020 -0.04323 -0.02797 -0.07120 -0.30657 D34 2.91321 -0.00014 -0.03837 -0.01919 -0.05755 2.85566 D35 -2.31632 0.00000 -0.04909 -0.02714 -0.07626 -2.39258 D36 0.83226 0.00006 -0.04423 -0.01835 -0.06261 0.76965 D37 3.12657 -0.00023 -0.02216 -0.03886 -0.06101 3.06557 D38 -1.17120 -0.00016 -0.02105 -0.03647 -0.05752 -1.22872 D39 -1.00522 -0.00013 -0.03069 -0.04075 -0.07145 -1.07666 D40 0.98019 -0.00006 -0.02958 -0.03836 -0.06796 0.91224 D41 1.06194 -0.00031 -0.02278 -0.04183 -0.06461 0.99732 D42 3.04735 -0.00024 -0.02167 -0.03945 -0.06112 2.98622 D43 3.02444 -0.00042 0.00027 -0.01152 -0.01126 3.01318 D44 -0.13020 -0.00015 -0.00235 -0.00361 -0.00596 -0.13616 D45 3.12637 -0.00013 -0.01145 -0.01214 -0.02360 3.10277 D46 -3.13504 -0.00009 -0.00700 -0.00690 -0.01388 3.13426 D47 -0.00846 -0.00008 -0.00675 -0.00364 -0.01041 -0.01887 D48 0.01331 -0.00004 -0.00230 0.00160 -0.00069 0.01262 D49 0.09912 0.00102 0.00459 0.03108 0.03560 0.13472 D50 2.32034 0.00006 0.01719 0.01450 0.03175 2.35208 D51 -3.03129 0.00078 0.00683 0.02427 0.03105 -3.00024 D52 -0.81007 -0.00017 0.01944 0.00769 0.02719 -0.78287 D53 2.53581 -0.00006 -0.00098 -0.00770 -0.00868 2.52712 D54 0.27033 -0.00040 -0.00236 -0.01379 -0.01616 0.25417 D55 -0.61798 0.00019 -0.00343 -0.00031 -0.00373 -0.62171 D56 -2.88346 -0.00016 -0.00481 -0.00639 -0.01121 -2.89466 D57 3.10320 -0.00005 -0.00707 -0.00642 -0.01347 3.08973 D58 -0.00394 0.00001 -0.00005 0.00184 0.00176 -0.00218 D59 -0.02163 -0.00010 -0.00879 -0.02189 -0.03069 -0.05231 D60 0.02395 -0.00001 0.00051 -0.01097 -0.01048 0.01348 D61 -3.04433 0.00011 -0.00409 -0.00782 -0.01190 -3.05622 D62 1.06948 -0.00001 0.00105 -0.00882 -0.00779 1.06169 D63 -1.00363 -0.00009 -0.00267 -0.01011 -0.01278 -1.01640 D64 -0.90897 0.00012 -0.00507 -0.00654 -0.01159 -0.92056 D65 -3.07835 -0.00000 0.00007 -0.00754 -0.00749 -3.08583 D66 1.13173 -0.00008 -0.00365 -0.00883 -0.01247 1.11926 D67 1.12302 0.00013 -0.00421 -0.00572 -0.00992 1.11310 D68 -1.04636 0.00000 0.00093 -0.00672 -0.00581 -1.05217 D69 -3.11946 -0.00007 -0.00279 -0.00801 -0.01080 -3.13026 D70 -3.04892 0.00000 0.00236 0.00232 0.00467 -3.04425 D71 1.10551 -0.00002 0.00251 0.00204 0.00456 1.11007 D72 -0.93435 0.00003 0.00122 0.00133 0.00255 -0.93180 D73 1.11218 0.00001 0.00331 0.00133 0.00463 1.11681 D74 -1.01658 -0.00001 0.00346 0.00105 0.00452 -1.01206 D75 -3.05644 0.00004 0.00217 0.00034 0.00251 -3.05392 D76 -0.94296 -0.00004 0.00239 -0.00024 0.00214 -0.94081 D77 -3.07171 -0.00006 0.00254 -0.00051 0.00203 -3.06968 D78 1.17162 -0.00001 0.00125 -0.00123 0.00002 1.17164 D79 -1.85384 0.00007 0.04607 0.01575 0.06180 -1.79204 D80 1.27364 -0.00024 0.03677 0.01201 0.04875 1.32240 D81 0.29216 0.00018 0.04081 0.01643 0.05725 0.34941 D82 -2.86354 -0.00012 0.03151 0.01269 0.04420 -2.81934 D83 2.38090 0.00012 0.04604 0.01700 0.06306 2.44395 D84 -0.77481 -0.00019 0.03674 0.01326 0.05001 -0.72480 D85 -2.95749 0.00014 0.02859 0.01797 0.04655 -2.91094 D86 1.33572 -0.00002 0.02648 0.01272 0.03918 1.37490 D87 1.19200 -0.00001 0.03766 0.01788 0.05555 1.24756 D88 -0.79797 -0.00017 0.03555 0.01263 0.04819 -0.74978 D89 -0.88707 0.00020 0.03166 0.01874 0.05040 -0.83667 D90 -2.87704 0.00004 0.02955 0.01349 0.04303 -2.83401 D91 -2.67815 0.00021 0.02543 0.02972 0.05515 -2.62300 D92 0.49582 0.00024 0.02679 0.02963 0.05642 0.55224 D93 -0.50511 0.00019 0.02556 0.02948 0.05504 -0.45007 D94 2.66886 0.00022 0.02692 0.02939 0.05631 2.72517 D95 1.47740 0.00019 0.02816 0.03115 0.05931 1.53671 D96 -1.63182 0.00022 0.02952 0.03106 0.06058 -1.57123 D97 -3.10366 0.00006 0.01266 0.00191 0.01456 -3.08910 D98 0.02414 -0.00024 0.00356 -0.00173 0.00185 0.02599 D99 3.07799 0.00003 -0.00243 0.00036 -0.00207 3.07593 D100 3.09794 0.00003 -0.00273 0.00041 -0.00231 3.09563 D101 -0.03225 0.00004 -0.00113 0.00018 -0.00095 -0.03320 D102 -0.01230 0.00004 -0.00143 0.00023 -0.00120 -0.01350 D103 0.06769 -0.00001 -0.00018 -0.01062 -0.01080 0.05689 D104 0.02340 -0.00002 0.00049 -0.01073 -0.01024 0.01316 D105 -3.11149 0.00002 -0.00060 0.00216 0.00155 -3.10994 D106 -0.00449 0.00001 -0.00007 0.00208 0.00199 -0.00250 Item Value Threshold Converged? Maximum Force 0.003661 0.002500 NO RMS Force 0.000548 0.001667 YES Maximum Displacement 0.260396 0.010000 NO RMS Displacement 0.067156 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531956 0.000000 3 C 1.532163 2.551161 0.000000 4 C 2.569572 1.547094 3.937260 0.000000 5 N 2.447155 3.820482 1.452814 5.016419 0.000000 6 C 3.890525 2.507928 5.056174 1.530792 6.295526 7 N 3.040383 2.474276 4.428866 1.456803 5.305956 8 C 3.635955 4.888772 2.360539 6.189344 1.280297 9 O 4.777450 3.378398 5.885689 2.440560 7.149606 10 O 4.356599 3.023243 5.382815 2.400264 6.635380 11 N 4.733486 6.109493 3.652194 7.294660 2.319267 12 N 4.349763 5.303509 2.855737 6.758585 2.406694 13 C 13.401777 11.987776 14.078926 11.481415 15.428563 14 C 14.863340 13.435439 15.496667 12.961378 16.861041 15 C 12.866764 11.515565 13.444203 11.148049 14.760817 16 C 15.512656 14.051233 16.234225 13.457759 17.613138 17 N 15.014129 13.578515 15.521294 13.250978 16.907149 18 C 11.432072 10.112239 12.030856 9.751169 13.325704 19 O 15.783478 14.290216 16.486630 13.710491 17.892220 20 O 15.896928 14.463910 16.710301 13.758614 18.056316 21 O 11.112706 9.887142 11.671582 9.592591 12.904212 22 O 10.628459 9.237983 11.290969 8.806727 12.629657 23 H 1.098305 2.166413 2.149946 2.824696 2.667513 24 H 1.093767 2.164286 2.155000 2.783523 2.669862 25 H 2.170067 1.097002 2.808425 2.161936 4.140503 26 H 2.170922 1.100872 2.777203 2.161356 4.118993 27 H 2.158802 2.774658 1.104207 4.205638 2.112302 28 H 2.160817 2.761236 1.108490 4.219319 2.135055 29 H 2.755546 2.155593 4.199448 1.097126 5.101771 30 H 3.935734 3.361611 5.383340 2.038551 6.196992 31 H 3.491164 2.741829 4.678065 2.025330 5.652141 32 H 5.253117 3.843540 6.207744 3.228180 7.511651 33 H 4.658304 6.135923 3.851385 7.162514 2.403059 34 H 5.535498 6.864963 4.345725 8.104348 3.088457 35 H 5.169586 6.120252 3.725567 7.562376 3.184971 36 H 4.003485 4.707765 2.504525 6.219872 2.613096 37 H 13.439496 12.045437 14.216895 11.415866 15.538615 38 H 12.834926 11.380940 13.512001 10.876923 14.891713 39 H 15.461304 14.070625 16.093889 13.595596 17.428992 40 H 13.504480 12.204525 14.083813 11.829521 15.359518 41 H 13.062569 11.706543 13.529618 11.466645 14.863911 42 H 16.007831 14.576056 16.490405 14.265185 17.874945 43 H 14.815560 13.348407 15.323551 13.017603 16.733799 44 H 16.335283 14.887240 17.190395 14.123964 18.543133 45 H 9.718389 8.354748 10.393402 7.936573 11.713816 6 7 8 9 10 6 C 0.000000 7 N 2.487169 0.000000 8 C 7.383237 6.551179 0.000000 9 O 1.211969 2.837453 8.240532 0.000000 10 O 1.357687 3.663668 7.617025 2.253214 0.000000 11 N 8.576435 7.557710 1.394578 9.460978 8.809569 12 N 7.753092 7.267506 1.401395 8.565833 7.880035 13 C 10.031638 12.437349 16.141617 9.781168 9.176830 14 C 11.496470 13.896298 17.544548 11.194711 10.671160 15 C 9.771986 12.236139 15.391789 9.689738 8.773326 16 C 11.959571 14.269265 18.367385 11.532044 11.259254 17 N 11.789484 14.212066 17.517263 11.474689 10.978287 18 C 8.420667 10.886870 13.971608 8.440408 7.359627 19 O 12.189751 14.447240 18.653326 11.658499 11.594853 20 O 12.285015 14.545619 18.857273 11.887463 11.571770 21 O 8.375054 10.817435 13.501649 8.567698 7.196364 22 O 7.401366 9.858700 13.345175 7.295387 6.459223 23 H 4.167398 3.441343 3.804162 5.201798 4.414236 24 H 4.227963 2.687929 3.935567 4.952193 4.951734 25 H 2.637259 3.402969 5.039309 3.624935 2.638287 26 H 2.771994 2.697900 5.105591 3.292748 3.490471 27 H 5.187874 4.535170 2.789389 5.829945 5.662522 28 H 5.118986 5.011634 2.627438 6.024573 5.175179 29 H 2.133278 2.084269 6.273682 3.184343 2.533097 30 H 2.708486 1.019272 7.459366 2.894185 3.854742 31 H 2.621445 1.020528 6.846533 2.587762 3.934977 32 H 1.879585 4.351036 8.459635 2.280333 0.976463 33 H 8.540664 7.286083 1.991014 9.420622 8.855528 34 H 9.361200 8.308658 2.031788 10.189736 9.633672 35 H 8.528434 8.151251 2.034404 9.391767 8.538977 36 H 7.072631 6.849777 2.038968 7.863390 7.142206 37 H 9.981316 12.333140 16.308040 9.740359 9.135035 38 H 9.392108 11.773621 15.626458 9.046907 8.634594 39 H 12.163245 14.578012 18.092562 11.938396 11.263951 40 H 10.501205 12.955624 15.968952 10.497290 9.436405 41 H 10.095564 12.576547 15.429668 10.001721 9.110166 42 H 12.805256 15.227598 18.462742 12.485893 11.990438 43 H 11.532464 13.911524 17.363730 11.126629 10.817418 44 H 12.640289 14.830536 19.380675 12.167172 12.010959 45 H 6.572024 9.038418 12.436588 6.568103 5.563701 11 12 13 14 15 11 N 0.000000 12 N 2.321089 0.000000 13 C 17.398700 15.934119 0.000000 14 C 18.815535 17.280324 1.547224 0.000000 15 C 16.620909 15.125127 1.532936 2.543623 0.000000 16 C 19.652203 18.165027 2.500753 1.530356 3.873200 17 N 18.813775 17.142856 2.468567 1.458396 2.972293 18 C 15.183200 13.752576 2.580090 3.927173 1.511974 19 O 19.967424 18.427620 3.342152 2.435515 4.722624 20 O 20.108644 18.738828 3.043096 2.397320 4.384942 21 O 14.660881 13.286247 3.678816 4.936526 2.419963 22 O 14.595982 13.170533 2.807348 4.283419 2.395340 23 H 4.719339 4.648585 13.452443 14.943982 12.864688 24 H 4.881349 4.824768 14.070688 15.533615 13.624309 25 H 6.298406 5.255404 11.334153 12.777714 10.756557 26 H 6.394504 5.362290 12.068178 13.466621 11.656448 27 H 4.113293 2.986130 14.162654 15.539723 13.583589 28 H 3.946442 2.712668 13.519792 14.921383 12.792378 29 H 7.264654 6.952326 11.592336 13.106386 11.202685 30 H 8.405594 8.227905 12.291217 13.755738 12.177602 31 H 7.923386 7.441958 12.364733 13.779396 12.227614 32 H 9.687773 8.631686 8.268462 9.751512 7.927307 33 H 1.013425 3.197091 17.662881 19.108822 16.935423 34 H 1.014328 2.511270 18.140336 19.533405 17.357173 35 H 2.459161 1.013825 16.365174 17.697400 15.480247 36 H 3.213781 1.011629 14.995830 16.325580 14.190499 37 H 17.537281 16.191126 1.095633 2.170272 2.174753 38 H 16.913836 15.416171 1.095908 2.164792 2.165314 39 H 19.333872 17.832461 2.160475 1.096316 2.750734 40 H 17.158783 15.713174 2.184339 2.834469 1.094748 41 H 16.679629 15.066347 2.152073 2.712719 1.097819 42 H 19.758117 18.058356 3.349192 2.042292 3.811089 43 H 18.686259 16.986322 2.804183 2.024777 3.520587 44 H 20.640139 19.292759 3.850395 3.228007 5.270397 45 H 13.672370 12.295632 3.758005 5.247662 3.212854 16 17 18 19 20 16 C 0.000000 17 N 2.487935 0.000000 18 C 5.080333 4.340093 0.000000 19 O 1.210882 2.837297 5.858179 0.000000 20 O 1.356611 3.657550 5.486250 2.256200 0.000000 21 O 6.155291 5.327150 1.211443 7.001270 6.456418 22 O 5.156034 4.676377 1.358494 5.733603 5.627042 23 H 15.626407 15.166601 11.392886 15.975840 15.938578 24 H 16.101992 15.715132 12.204859 16.331082 16.462747 25 H 13.486911 12.887594 9.336417 13.776199 13.923434 26 H 14.043758 13.525132 10.315149 14.193275 14.535251 27 H 16.240722 15.492884 12.220168 16.414724 16.783468 28 H 15.740884 14.907090 11.380222 16.033204 16.241517 29 H 13.636200 13.478729 9.762351 13.976860 13.851757 30 H 14.048276 14.165574 10.850041 14.237409 14.242907 31 H 14.108106 14.028632 10.935240 14.203358 14.451733 32 H 10.314336 10.056978 6.553262 10.629126 10.652830 33 H 19.895427 19.174410 15.477774 20.216818 20.299110 34 H 20.377856 19.476492 15.940419 20.661128 20.876997 35 H 18.643743 17.538956 14.111849 18.944268 19.219579 36 H 17.215210 16.163830 12.836577 17.466170 17.814733 37 H 2.666052 3.405973 2.884300 3.632083 2.699063 38 H 2.750074 2.709004 2.798480 3.231163 3.494476 39 H 2.137108 2.087628 4.202438 3.195163 2.519887 40 H 4.197395 3.403254 2.104257 5.202796 4.485573 41 H 4.153562 2.556586 2.118462 4.835151 4.922528 42 H 2.789383 1.018939 5.243734 3.039913 3.889966 43 H 2.556404 1.020782 4.706431 2.479826 3.880643 44 H 1.882419 4.351732 6.303416 2.292020 0.976299 45 H 6.109186 5.624458 1.872356 6.679608 6.517437 21 22 23 24 25 21 O 0.000000 22 O 2.248100 0.000000 23 H 10.981050 10.671520 0.000000 24 H 11.943573 11.333906 1.756704 0.000000 25 H 9.041772 8.548117 2.508303 3.073114 0.000000 26 H 10.192248 9.367462 3.078293 2.538544 1.761692 27 H 11.951124 11.412751 3.059512 2.503250 3.138428 28 H 10.960405 10.726397 2.504668 3.064342 2.563927 29 H 9.499376 8.911743 2.562226 3.043349 2.514402 30 H 10.816111 9.802415 4.158950 3.565720 4.175644 31 H 10.960726 9.837572 4.122557 3.115365 3.675078 32 H 6.498388 5.578713 5.372179 5.829405 3.426283 33 H 14.966359 14.856055 4.560441 4.627258 6.453600 34 H 15.435298 15.346534 5.634933 5.626848 7.068258 35 H 13.578862 13.614321 5.324677 5.702802 5.960039 36 H 12.398539 12.246882 4.395138 4.627133 4.540682 37 H 3.859265 3.057204 13.432320 14.072873 11.432805 38 H 4.003034 2.505790 12.961063 13.464526 10.778177 39 H 5.026522 4.834471 15.477650 16.163346 13.373331 40 H 2.560699 3.257418 13.428491 14.288922 11.412308 41 H 2.906121 2.879358 13.119280 13.848598 10.915169 42 H 6.158536 5.671253 16.160811 16.716885 13.874712 43 H 5.788143 4.758958 15.035486 15.474244 12.709855 44 H 7.307624 6.302460 16.403984 16.850374 14.404363 45 H 2.260972 0.976565 9.729654 10.442028 7.644924 26 27 28 29 30 26 H 0.000000 27 H 2.544322 0.000000 28 H 3.069372 1.768056 0.000000 29 H 3.055830 4.715656 4.407720 0.000000 30 H 3.648564 5.544543 5.935971 2.352093 0.000000 31 H 2.541952 4.540925 5.275500 2.922137 1.617355 32 H 4.128160 6.393473 5.954374 3.452898 4.452960 33 H 6.485350 4.380335 4.336764 7.068603 8.068679 34 H 7.029928 4.604412 4.641190 8.152652 9.184369 35 H 6.251739 3.962139 3.413302 7.671869 9.091672 36 H 4.708621 2.538900 2.099299 6.483877 7.824237 37 H 12.192159 14.354539 13.698773 11.456112 12.104315 38 H 11.384207 13.528802 12.999231 11.075050 11.642018 39 H 14.166342 16.194583 15.481225 13.668428 14.426467 40 H 12.416832 14.287446 13.397863 11.800867 12.878888 41 H 11.777040 13.611266 12.839135 11.590486 12.595489 42 H 14.513785 16.454289 15.859895 14.492644 15.182539 43 H 13.221345 15.230064 14.755261 13.320227 13.869848 44 H 14.927564 17.234943 16.771048 14.245099 14.486334 45 H 8.539629 10.558170 9.825448 8.003888 9.007045 31 32 33 34 35 31 H 0.000000 32 H 4.469929 0.000000 33 H 7.714679 9.770682 0.000000 34 H 8.592112 10.486292 1.679341 0.000000 35 H 8.373733 9.283503 3.447777 2.520060 0.000000 36 H 6.971305 7.839351 4.001799 3.506209 1.677375 37 H 12.315390 8.245463 17.744159 18.317792 16.638314 38 H 11.630564 7.692472 17.174444 17.633517 15.895515 39 H 14.520265 10.375341 19.629359 20.069953 18.206439 40 H 13.011467 8.636810 17.471241 17.914270 16.020234 41 H 12.513118 8.264887 17.052843 17.370551 15.399283 42 H 15.036630 11.071842 20.135670 20.410362 18.435628 43 H 13.661076 9.874097 19.041766 19.327132 17.426708 44 H 14.704072 11.084391 20.803847 21.407435 19.809749 45 H 9.068419 4.718184 13.920349 14.438329 12.738122 36 37 38 39 40 36 H 0.000000 37 H 15.279640 0.000000 38 H 14.467943 1.762316 0.000000 39 H 16.889192 2.508875 3.059871 0.000000 40 H 14.797475 2.519718 3.082721 2.595403 0.000000 41 H 14.109360 3.067110 2.529218 3.002506 1.756740 42 H 17.075497 4.178799 3.682548 2.304810 4.039542 43 H 15.999349 3.737259 2.640554 2.911120 4.160203 44 H 18.371937 3.474303 4.115053 3.448215 5.436731 45 H 11.387622 3.900759 3.461869 5.751614 3.948350 41 42 43 44 45 41 H 0.000000 42 H 3.361756 0.000000 43 H 3.093636 1.621548 0.000000 44 H 5.788639 4.525324 4.404474 0.000000 45 H 3.663641 6.614918 5.699443 7.174181 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.370316 0.674871 -0.276061 2 6 0 4.923398 0.883852 0.181809 3 6 0 7.071909 -0.459525 0.477884 4 6 0 4.222951 2.061989 -0.535734 5 7 0 8.436553 -0.606575 0.001658 6 6 0 2.737263 2.062384 -0.166875 7 7 0 4.879776 3.324299 -0.223599 8 6 0 9.093943 -1.664278 0.298746 9 8 0 2.203294 2.845894 0.588014 10 8 0 2.057960 1.051839 -0.767426 11 7 0 10.345055 -1.895599 -0.272267 12 7 0 8.715878 -2.686737 1.179400 13 6 0 -6.988701 -0.394129 -0.237039 14 6 0 -8.422113 -0.665019 0.278568 15 6 0 -6.271410 -1.698722 -0.602312 16 6 0 -9.122514 0.676174 0.507981 17 7 0 -8.382618 -1.491391 1.479596 18 6 0 -4.817344 -1.564042 -0.994258 19 8 0 -9.293960 1.193318 1.589371 20 8 0 -9.511478 1.255403 -0.655461 21 8 0 -4.234225 -2.295122 -1.764380 22 8 0 -4.187853 -0.542780 -0.356865 23 1 0 6.391339 0.445142 -1.349866 24 1 0 6.939742 1.599408 -0.144489 25 1 0 4.336823 -0.026985 0.009416 26 1 0 4.895127 1.074722 1.265640 27 1 0 7.058766 -0.231655 1.558244 28 1 0 6.481493 -1.389349 0.353037 29 1 0 4.292282 1.889984 -1.617072 30 1 0 4.449078 4.075339 -0.761515 31 1 0 4.686526 3.555372 0.751459 32 1 0 1.138341 1.114298 -0.445122 33 1 0 10.651763 -1.084988 -0.797501 34 1 0 11.050084 -2.206315 0.387468 35 1 0 9.017900 -3.609808 0.888601 36 1 0 7.737757 -2.675088 1.437347 37 1 0 -7.037641 0.273722 -1.104213 38 1 0 -6.426965 0.132387 0.542863 39 1 0 -8.975011 -1.201878 -0.501173 40 1 0 -6.771681 -2.210558 -1.430699 41 1 0 -6.319134 -2.378471 0.258426 42 1 0 -9.315742 -1.844990 1.685711 43 1 0 -8.140231 -0.893402 2.270579 44 1 0 -9.900407 2.118798 -0.417883 45 1 0 -3.258817 -0.583404 -0.655059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4334678 0.0322132 0.0307952 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1542.0172610731 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1158.14200453 A.U. after 12 cycles Convg = 0.5293D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003416253 RMS 0.000342652 Step number 17 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 3.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00229 0.00230 0.00231 0.00257 Eigenvalues --- 0.00287 0.00308 0.00359 0.00448 0.00723 Eigenvalues --- 0.01182 0.01371 0.01456 0.01772 0.01974 Eigenvalues --- 0.02098 0.02401 0.02701 0.02999 0.03247 Eigenvalues --- 0.03414 0.03491 0.03550 0.03640 0.03754 Eigenvalues --- 0.03929 0.03946 0.03969 0.04002 0.04461 Eigenvalues --- 0.04579 0.04589 0.04613 0.04720 0.04742 Eigenvalues --- 0.04779 0.04836 0.05145 0.05215 0.05384 Eigenvalues --- 0.05683 0.05902 0.06177 0.06549 0.06578 Eigenvalues --- 0.08067 0.08296 0.08362 0.10171 0.11446 Eigenvalues --- 0.12014 0.12187 0.12264 0.13269 0.13478 Eigenvalues --- 0.14027 0.15518 0.15732 0.15944 0.15999 Eigenvalues --- 0.16011 0.16018 0.16043 0.16075 0.16192 Eigenvalues --- 0.16370 0.16733 0.17278 0.17700 0.18821 Eigenvalues --- 0.19240 0.19332 0.21794 0.21910 0.21978 Eigenvalues --- 0.22163 0.22480 0.24121 0.24727 0.24957 Eigenvalues --- 0.25015 0.25134 0.25601 0.26123 0.27066 Eigenvalues --- 0.27310 0.27401 0.27435 0.27560 0.27992 Eigenvalues --- 0.29020 0.34137 0.34239 0.34265 0.34298 Eigenvalues --- 0.34322 0.34361 0.34378 0.34400 0.34408 Eigenvalues --- 0.34433 0.34456 0.34471 0.35189 0.35839 Eigenvalues --- 0.36735 0.37670 0.37946 0.43984 0.43987 Eigenvalues --- 0.44004 0.44039 0.46524 0.50293 0.54871 Eigenvalues --- 0.59507 0.61132 0.61183 0.63237 0.66559 Eigenvalues --- 0.71008 0.76741 0.77270 0.78758 0.90753 Eigenvalues --- 0.91935 0.93938 0.94243 1.021021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.516 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.36444 -0.59455 0.23011 Cosine: 0.936 > 0.840 Length: 1.150 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.07547316 RMS(Int)= 0.00108244 Iteration 2 RMS(Cart)= 0.00206731 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89498 -0.00017 -0.00027 -0.00074 -0.00102 2.89396 R2 2.89537 -0.00007 0.00019 -0.00023 -0.00004 2.89533 R3 2.07550 0.00002 0.00003 0.00009 0.00012 2.07561 R4 2.06692 0.00015 -0.00007 0.00049 0.00041 2.06733 R5 2.92358 -0.00042 -0.00001 -0.00141 -0.00142 2.92216 R6 2.07303 0.00013 0.00006 0.00044 0.00049 2.07353 R7 2.08035 -0.00013 0.00006 -0.00055 -0.00049 2.07986 R8 2.74542 -0.00023 -0.00072 -0.00169 -0.00241 2.74301 R9 2.08665 0.00011 0.00023 0.00085 0.00107 2.08772 R10 2.09474 0.00008 0.00037 0.00031 0.00069 2.09543 R11 2.89278 -0.00011 -0.00136 -0.00177 -0.00313 2.88965 R12 2.75296 0.00058 0.00092 0.00183 0.00274 2.75570 R13 2.07327 0.00004 0.00030 0.00001 0.00030 2.07357 R14 2.41941 -0.00024 0.00030 0.00010 0.00040 2.41981 R15 2.29029 0.00040 -0.00014 0.00016 0.00003 2.29032 R16 2.56566 -0.00010 0.00047 0.00063 0.00110 2.56676 R17 1.92615 -0.00008 0.00003 -0.00014 -0.00011 1.92603 R18 1.92852 -0.00004 0.00008 0.00002 0.00009 1.92861 R19 2.63537 0.00342 0.00333 0.00426 0.00759 2.64296 R20 2.64825 -0.00202 -0.00274 -0.00515 -0.00789 2.64036 R21 1.84525 -0.00045 -0.00115 -0.00166 -0.00281 1.84243 R22 10.51387 0.00013 -0.01045 0.02495 0.01450 10.52837 R23 1.91510 0.00042 0.00117 0.00108 0.00225 1.91734 R24 1.91680 0.00068 0.00185 0.00189 0.00374 1.92054 R25 1.91585 0.00017 -0.00043 -0.00080 -0.00123 1.91462 R26 1.91170 0.00028 -0.00037 -0.00065 -0.00102 1.91068 R27 2.92383 0.00003 -0.00038 0.00043 0.00005 2.92388 R28 2.89683 -0.00006 -0.00025 0.00001 -0.00024 2.89659 R29 2.07045 -0.00002 -0.00014 -0.00019 -0.00033 2.07011 R30 2.07097 0.00002 -0.00008 0.00006 -0.00002 2.07094 R31 2.89195 -0.00024 -0.00093 -0.00196 -0.00289 2.88907 R32 2.75597 0.00034 0.00063 0.00088 0.00152 2.75749 R33 2.07174 0.00012 0.00034 0.00043 0.00078 2.07251 R34 2.85722 0.00010 -0.00030 -0.00040 -0.00070 2.85652 R35 2.06877 0.00006 0.00029 0.00013 0.00042 2.06919 R36 2.07458 -0.00005 0.00014 -0.00026 -0.00013 2.07445 R37 2.28824 0.00100 0.00046 0.00090 0.00136 2.28960 R38 2.56362 -0.00135 -0.00075 -0.00192 -0.00266 2.56096 R39 1.92552 -0.00019 -0.00011 -0.00044 -0.00055 1.92497 R40 1.92900 -0.00008 -0.00003 -0.00007 -0.00010 1.92890 R41 2.28930 -0.00026 -0.00047 -0.00077 -0.00124 2.28806 R42 2.56718 0.00084 0.00110 0.00210 0.00320 2.57038 R43 1.84494 0.00007 -0.00061 -0.00090 -0.00151 1.84343 R44 10.54224 0.00002 -0.01063 0.02488 0.01424 10.55648 R45 1.84544 -0.00064 -0.00141 -0.00212 -0.00353 1.84191 A1 1.96754 0.00005 -0.00023 0.00056 0.00033 1.96787 A2 1.91646 -0.00003 0.00008 -0.00018 -0.00010 1.91636 A3 1.91819 -0.00006 -0.00024 -0.00088 -0.00111 1.91708 A4 1.89386 -0.00001 0.00002 -0.00042 -0.00039 1.89346 A5 1.90525 0.00000 0.00036 -0.00000 0.00036 1.90560 A6 1.85923 0.00004 0.00002 0.00095 0.00097 1.86020 A7 1.97456 -0.00039 0.00040 -0.00305 -0.00265 1.97191 A8 1.92281 0.00009 -0.00050 0.00111 0.00061 1.92342 A9 1.92001 0.00014 0.00061 0.00028 0.00089 1.92090 A10 1.89369 0.00021 -0.00080 0.00238 0.00158 1.89526 A11 1.88911 0.00002 0.00076 -0.00140 -0.00064 1.88847 A12 1.85974 -0.00005 -0.00052 0.00089 0.00037 1.86011 A13 1.92171 0.00006 0.00131 0.00046 0.00177 1.92349 A14 1.89992 -0.00008 -0.00103 -0.00076 -0.00180 1.89812 A15 1.89836 -0.00011 -0.00013 -0.00133 -0.00146 1.89689 A16 1.93134 0.00009 -0.00054 0.00334 0.00280 1.93414 A17 1.95895 0.00001 0.00092 -0.00124 -0.00032 1.95863 A18 1.85142 0.00001 -0.00065 -0.00057 -0.00122 1.85020 A19 1.90482 0.00045 0.00150 0.00344 0.00495 1.90977 A20 1.93515 -0.00024 0.00127 -0.00170 -0.00040 1.93475 A21 1.88507 -0.00007 0.00044 -0.00088 -0.00047 1.88460 A22 1.96680 -0.00012 -0.00061 -0.00043 -0.00098 1.96582 A23 1.87430 -0.00006 -0.00210 0.00088 -0.00121 1.87309 A24 1.89498 0.00004 -0.00070 -0.00130 -0.00198 1.89299 A25 2.08273 -0.00005 -0.00018 -0.00059 -0.00078 2.08195 A26 2.18689 -0.00034 -0.00059 -0.00093 -0.00151 2.18538 A27 1.95932 0.00054 0.00098 0.00220 0.00320 1.96251 A28 2.13679 -0.00020 -0.00046 -0.00120 -0.00164 2.13515 A29 1.91227 -0.00019 -0.00085 -0.00054 -0.00139 1.91088 A30 1.89181 -0.00023 -0.00020 -0.00132 -0.00152 1.89030 A31 1.83110 0.00020 0.00085 0.00223 0.00307 1.83418 A32 2.09748 -0.00044 -0.00045 -0.00205 -0.00250 2.09498 A33 2.22692 0.00040 0.00115 0.00082 0.00197 2.22889 A34 1.95877 0.00004 -0.00067 0.00122 0.00055 1.95931 A35 1.85209 -0.00010 -0.00058 -0.00078 -0.00138 1.85071 A36 2.32947 -0.00005 -0.00060 -0.00059 -0.00117 2.32831 A37 0.47813 0.00004 0.00005 0.00005 0.00009 0.47822 A38 1.92948 -0.00038 -0.00210 -0.00167 -0.00378 1.92571 A39 1.99113 -0.00043 -0.00484 -0.00494 -0.00979 1.98134 A40 1.95170 -0.00001 -0.00396 -0.00430 -0.00828 1.94342 A41 1.98632 0.00020 0.00083 0.00632 0.00710 1.99342 A42 1.99619 0.00015 0.00044 0.00418 0.00456 2.00075 A43 1.95159 -0.00008 0.00033 0.00398 0.00423 1.95582 A44 1.94325 0.00019 -0.00062 0.00126 0.00064 1.94389 A45 1.90614 -0.00012 0.00051 -0.00175 -0.00124 1.90490 A46 1.89846 -0.00003 -0.00035 0.00130 0.00094 1.89940 A47 1.92950 -0.00007 0.00071 -0.00198 -0.00126 1.92824 A48 1.91623 0.00000 -0.00015 0.00143 0.00128 1.91751 A49 1.86847 0.00002 -0.00009 -0.00028 -0.00037 1.86810 A50 1.89708 0.00033 0.00232 0.00204 0.00438 1.90145 A51 1.92682 0.00013 0.00014 0.00188 0.00206 1.92888 A52 1.89225 -0.00015 -0.00050 -0.00002 -0.00053 1.89172 A53 1.96658 -0.00036 0.00042 -0.00239 -0.00193 1.96465 A54 1.88070 -0.00005 -0.00198 -0.00197 -0.00395 1.87675 A55 1.89854 0.00009 -0.00060 0.00043 -0.00017 1.89837 A56 2.02190 -0.00027 0.00040 -0.00224 -0.00184 2.02007 A57 1.94376 0.00002 -0.00039 -0.00066 -0.00106 1.94270 A58 1.89630 0.00002 0.00043 -0.00029 0.00015 1.89644 A59 1.85976 0.00011 0.00013 0.00037 0.00050 1.86026 A60 1.87571 0.00016 -0.00043 0.00222 0.00180 1.87751 A61 1.85868 -0.00001 -0.00021 0.00096 0.00075 1.85943 A62 2.18092 -0.00045 -0.00073 -0.00141 -0.00209 2.17883 A63 1.95719 0.00037 0.00167 0.00224 0.00395 1.96114 A64 2.14474 0.00008 -0.00104 -0.00091 -0.00189 2.14285 A65 1.91604 -0.00019 0.00002 -0.00099 -0.00097 1.91507 A66 1.88875 -0.00002 -0.00040 0.00031 -0.00009 1.88866 A67 1.83797 0.00009 0.00111 0.00153 0.00265 1.84061 A68 2.18211 0.00032 0.00104 0.00279 0.00383 2.18594 A69 1.97247 -0.00035 -0.00114 -0.00239 -0.00352 1.96895 A70 2.12810 0.00004 0.00011 -0.00037 -0.00026 2.12784 A71 1.85784 0.00001 -0.00011 -0.00147 -0.00158 1.85625 A72 2.28932 0.00000 -0.00006 0.00049 0.00041 2.28973 A73 1.84033 0.00003 -0.00003 0.00103 0.00101 1.84134 A74 0.44932 -0.00003 -0.00002 -0.00033 -0.00035 0.44897 A75 2.65810 -0.00006 -0.00007 -0.00014 -0.00021 2.65790 A76 2.69762 0.00005 0.00005 0.00038 0.00042 2.69804 D1 3.10361 -0.00006 0.00263 -0.00236 0.00027 3.10388 D2 -1.05662 -0.00000 0.00150 -0.00059 0.00091 -1.05571 D3 0.98858 0.00007 0.00094 0.00133 0.00226 0.99085 D4 -1.06575 -0.00006 0.00256 -0.00264 -0.00008 -1.06583 D5 1.05720 -0.00000 0.00144 -0.00088 0.00056 1.05776 D6 3.10241 0.00007 0.00087 0.00104 0.00191 3.10432 D7 0.97398 -0.00006 0.00250 -0.00211 0.00039 0.97436 D8 3.09693 0.00000 0.00137 -0.00035 0.00102 3.09795 D9 -1.14105 0.00008 0.00081 0.00157 0.00238 -1.13867 D10 -3.14013 -0.00003 -0.00119 -0.00666 -0.00785 3.13521 D11 -1.02012 0.00007 -0.00170 -0.00274 -0.00443 -1.02456 D12 0.98981 -0.00002 -0.00309 -0.00453 -0.00762 0.98219 D13 1.01641 -0.00003 -0.00116 -0.00650 -0.00766 1.00875 D14 3.13641 0.00008 -0.00166 -0.00258 -0.00424 3.13217 D15 -1.13684 -0.00001 -0.00306 -0.00437 -0.00743 -1.14427 D16 -1.00321 -0.00007 -0.00139 -0.00740 -0.00879 -1.01200 D17 1.11680 0.00003 -0.00190 -0.00348 -0.00538 1.11142 D18 3.12673 -0.00006 -0.00330 -0.00527 -0.00857 3.11817 D19 2.99869 0.00009 -0.01384 0.01318 -0.00065 2.99804 D20 -1.10800 0.00009 -0.01254 0.01389 0.00132 -1.10668 D21 0.96623 -0.00004 -0.01239 0.01077 -0.00161 0.96462 D22 0.85945 0.00008 -0.01289 0.01209 -0.00079 0.85866 D23 3.03594 0.00008 -0.01159 0.01280 0.00119 3.03712 D24 -1.17302 -0.00005 -0.01143 0.00968 -0.00175 -1.17477 D25 -1.15210 0.00003 -0.01226 0.01053 -0.00171 -1.15382 D26 1.02439 0.00003 -0.01096 0.01124 0.00026 1.02465 D27 3.09862 -0.00010 -0.01080 0.00812 -0.00268 3.09594 D28 -2.88844 0.00003 -0.00505 0.00351 -0.00155 -2.88998 D29 1.29358 0.00003 -0.00427 0.00200 -0.00227 1.29131 D30 -0.77098 -0.00005 -0.00368 0.00129 -0.00239 -0.77337 D31 1.85129 0.00005 0.00851 0.01046 0.01895 1.87023 D32 -1.26967 -0.00009 0.00988 0.00621 0.01607 -1.25360 D33 -0.30657 0.00011 0.00609 0.01042 0.01651 -0.29006 D34 2.85566 -0.00003 0.00747 0.00618 0.01363 2.86929 D35 -2.39258 0.00017 0.00859 0.01171 0.02033 -2.37225 D36 0.76965 0.00003 0.00997 0.00747 0.01746 0.78710 D37 3.06557 -0.00031 -0.00581 -0.03370 -0.03951 3.02605 D38 -1.22872 -0.00030 -0.00536 -0.03206 -0.03742 -1.26614 D39 -1.07666 0.00001 -0.00329 -0.03079 -0.03407 -1.11074 D40 0.91224 0.00003 -0.00284 -0.02915 -0.03198 0.88026 D41 0.99732 -0.00011 -0.00666 -0.03082 -0.03748 0.95984 D42 2.98622 -0.00010 -0.00621 -0.02918 -0.03539 2.95084 D43 3.01318 0.00011 -0.00430 0.01013 0.00582 3.01901 D44 -0.13616 0.00016 -0.00043 0.00922 0.00880 -0.12737 D45 3.10277 0.00016 -0.00011 0.00422 0.00412 3.10689 D46 3.13426 0.00012 0.00013 0.00119 0.00130 3.13557 D47 -0.01887 0.00003 0.00121 0.00011 0.00134 -0.01753 D48 0.01262 -0.00002 0.00145 -0.00292 -0.00148 0.01115 D49 0.13472 0.00044 0.00958 0.01875 0.02832 0.16304 D50 2.35208 -0.00024 -0.00117 0.00751 0.00634 2.35842 D51 -3.00024 0.00039 0.00625 0.01952 0.02577 -2.97446 D52 -0.78287 -0.00029 -0.00450 0.00828 0.00379 -0.77909 D53 2.52712 0.00004 -0.00243 0.00634 0.00393 2.53105 D54 0.25417 -0.00018 -0.00414 -0.00960 -0.01377 0.24040 D55 -0.62171 0.00009 0.00118 0.00548 0.00669 -0.61501 D56 -2.89466 -0.00014 -0.00052 -0.01046 -0.01100 -2.90566 D57 3.08973 0.00007 0.00033 0.00202 0.00233 3.09206 D58 -0.00218 0.00001 0.00068 -0.00275 -0.00207 -0.00425 D59 -0.05231 0.00007 -0.00466 0.02342 0.01876 -0.03355 D60 0.01348 -0.00002 -0.00419 0.01708 0.01289 0.02637 D61 -3.05622 0.00005 -0.00131 0.02639 0.02508 -3.03115 D62 1.06169 0.00018 -0.00362 0.02677 0.02316 1.08485 D63 -1.01640 0.00009 -0.00268 0.02516 0.02248 -0.99393 D64 -0.92056 0.00001 -0.00047 0.02353 0.02306 -0.89751 D65 -3.08583 0.00014 -0.00278 0.02391 0.02114 -3.06469 D66 1.11926 0.00005 -0.00184 0.02230 0.02046 1.13971 D67 1.11310 -0.00006 -0.00050 0.02296 0.02245 1.13555 D68 -1.05217 0.00008 -0.00281 0.02333 0.02053 -1.03163 D69 -3.13026 -0.00001 -0.00187 0.02172 0.01985 -3.11041 D70 -3.04425 -0.00010 -0.00005 -0.01351 -0.01356 -3.05781 D71 1.11007 -0.00006 -0.00020 -0.01176 -0.01197 1.09810 D72 -0.93180 -0.00007 0.00002 -0.01237 -0.01235 -0.94415 D73 1.11681 -0.00003 -0.00076 -0.01078 -0.01154 1.10527 D74 -1.01206 0.00001 -0.00092 -0.00903 -0.00995 -1.02201 D75 -3.05392 0.00001 -0.00069 -0.00964 -0.01034 -3.06426 D76 -0.94081 -0.00001 -0.00099 -0.01012 -0.01110 -0.95192 D77 -3.06968 0.00003 -0.00114 -0.00837 -0.00951 -3.07920 D78 1.17164 0.00002 -0.00092 -0.00898 -0.00990 1.16174 D79 -1.79204 -0.00019 -0.01162 -0.01614 -0.02775 -1.81979 D80 1.32240 -0.00015 -0.00949 -0.01937 -0.02883 1.29357 D81 0.34941 -0.00003 -0.00939 -0.01390 -0.02330 0.32612 D82 -2.81934 0.00001 -0.00725 -0.01712 -0.02438 -2.84372 D83 2.44395 -0.00017 -0.01114 -0.01614 -0.02730 2.41666 D84 -0.72480 -0.00013 -0.00901 -0.01937 -0.02838 -0.75317 D85 -2.91094 0.00005 -0.00423 -0.00247 -0.00669 -2.91763 D86 1.37490 0.00004 -0.00535 -0.00393 -0.00927 1.36563 D87 1.24756 -0.00023 -0.00767 -0.00479 -0.01247 1.23509 D88 -0.74978 -0.00023 -0.00879 -0.00626 -0.01505 -0.76483 D89 -0.83667 -0.00000 -0.00510 -0.00112 -0.00622 -0.84289 D90 -2.83401 -0.00001 -0.00622 -0.00258 -0.00880 -2.84281 D91 -2.62300 0.00023 0.00125 0.02496 0.02621 -2.59679 D92 0.55224 0.00024 0.00070 0.02387 0.02457 0.57681 D93 -0.45007 0.00016 0.00111 0.02283 0.02394 -0.42612 D94 2.72517 0.00016 0.00057 0.02174 0.02231 2.74748 D95 1.53671 0.00027 0.00074 0.02514 0.02588 1.56259 D96 -1.57123 0.00027 0.00020 0.02405 0.02424 -1.54700 D97 -3.08910 -0.00017 -0.00408 -0.00121 -0.00528 -3.09438 D98 0.02599 -0.00014 -0.00196 -0.00437 -0.00635 0.01964 D99 3.07593 0.00008 0.00105 0.00165 0.00269 3.07862 D100 3.09563 0.00015 0.00118 0.00810 0.00928 3.10491 D101 -0.03320 0.00008 0.00049 0.00053 0.00103 -0.03218 D102 -0.01350 0.00014 0.00062 0.00698 0.00761 -0.00589 D103 0.05689 0.00012 -0.00380 0.03102 0.02722 0.08411 D104 0.01316 -0.00002 -0.00410 0.01667 0.01257 0.02573 D105 -3.10994 0.00011 0.00101 0.00804 0.00905 -3.10089 D106 -0.00250 0.00000 0.00078 -0.00316 -0.00238 -0.00488 Item Value Threshold Converged? Maximum Force 0.003416 0.002500 NO RMS Force 0.000343 0.001667 YES Maximum Displacement 0.431977 0.010000 NO RMS Displacement 0.075843 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531418 0.000000 3 C 1.532144 2.550979 0.000000 4 C 2.566247 1.546342 3.934897 0.000000 5 N 2.447619 3.819977 1.451537 5.013666 0.000000 6 C 3.889607 2.510371 5.058599 1.529137 6.295734 7 N 3.036152 2.474483 4.425260 1.458254 5.303854 8 C 3.636287 4.886986 2.359057 6.185973 1.280507 9 O 4.781540 3.388036 5.897421 2.438124 7.158324 10 O 4.354612 3.020589 5.380546 2.401882 6.631145 11 N 4.736792 6.111243 3.653873 7.294279 2.321307 12 N 4.347538 5.299460 2.853629 6.752897 2.404253 13 C 13.413931 12.001107 14.102010 11.485177 15.445543 14 C 14.882938 13.455265 15.531140 12.967131 16.889748 15 C 12.876867 11.522384 13.457644 11.154067 14.771616 16 C 15.545796 14.089661 16.288621 13.474838 17.657848 17 N 15.052732 13.610906 15.580825 13.261681 16.965174 18 C 11.440245 10.117246 12.038434 9.760030 13.330815 19 O 15.859664 14.370905 16.592238 13.759710 17.988385 20 O 15.887130 14.464475 16.716966 13.744407 18.049844 21 O 11.115374 9.885313 11.666754 9.602743 12.898070 22 O 10.639283 9.247024 11.306538 8.813019 12.641823 23 H 1.098366 2.165910 2.149683 2.820874 2.664841 24 H 1.093985 2.163165 2.155409 2.778901 2.675304 25 H 2.170232 1.097263 2.808517 2.162642 4.137787 26 H 2.170904 1.100615 2.778757 2.160033 4.121779 27 H 2.157871 2.775285 1.104775 4.203904 2.113611 28 H 2.159979 2.756633 1.108853 4.214131 2.133991 29 H 2.750551 2.154700 4.195098 1.097287 5.095040 30 H 3.916771 3.359477 5.368077 2.038830 6.176379 31 H 3.512997 2.759064 4.704632 2.025581 5.682992 32 H 5.252713 3.843473 6.210043 3.226896 7.511021 33 H 4.662209 6.138462 3.850857 7.163785 2.403062 34 H 5.536108 6.862971 4.342575 8.101772 3.088692 35 H 5.171941 6.119449 3.727506 7.560346 3.186396 36 H 4.004393 4.705956 2.505776 6.217079 2.613800 37 H 13.437638 12.049232 14.222595 11.414781 15.535349 38 H 12.857853 11.404629 13.552177 10.882867 14.925823 39 H 15.466657 14.076944 16.106772 13.596901 17.435947 40 H 13.511196 12.208614 14.087127 11.840904 15.360053 41 H 13.076441 11.712461 13.550594 11.466969 14.885307 42 H 16.047980 14.609251 16.552336 14.276026 17.935924 43 H 14.861376 13.387942 15.398406 13.025681 16.806707 44 H 16.341687 14.906260 17.217030 14.123815 18.554912 45 H 9.729117 8.363290 10.406754 7.944804 11.724106 6 7 8 9 10 6 C 0.000000 7 N 2.486162 0.000000 8 C 7.383124 6.548605 0.000000 9 O 1.211983 2.831496 8.250354 0.000000 10 O 1.358269 3.667239 7.611168 2.252731 0.000000 11 N 8.578742 7.557656 1.398593 9.471865 8.807609 12 N 7.752529 7.262688 1.397219 8.578405 7.871090 13 C 10.036995 12.439568 16.161828 9.787085 9.179975 14 C 11.503026 13.897910 17.579153 11.200145 10.676925 15 C 9.776422 12.240204 15.402543 9.690031 8.779034 16 C 11.981223 14.284573 18.420159 11.559640 11.274467 17 N 11.795558 14.208910 17.587032 11.468523 10.992761 18 C 8.428141 10.895846 13.974300 8.444633 7.367495 19 O 12.242352 14.490020 18.762522 11.714706 11.642522 20 O 12.279846 14.537453 18.854600 11.896918 11.553657 21 O 8.382992 10.830187 13.489355 8.572276 7.204543 22 O 7.406925 9.863153 13.357742 7.297786 6.465297 23 H 4.164394 3.436739 3.803017 5.200814 4.413587 24 H 4.224132 2.680603 3.940411 4.950904 4.948959 25 H 2.642616 3.404576 5.035030 3.638879 2.635908 26 H 2.775754 2.697121 5.106520 3.308466 3.485323 27 H 5.192827 4.530817 2.789470 5.846632 5.661114 28 H 5.118346 5.006144 2.626177 6.034008 5.168784 29 H 2.131046 2.084205 6.267112 3.177172 2.540537 30 H 2.721620 1.019214 7.439507 2.908044 3.869966 31 H 2.606269 1.020577 6.876970 2.563200 3.923222 32 H 1.878081 4.349871 8.458435 2.277605 0.974974 33 H 8.543907 7.283762 1.992925 9.428030 8.859647 34 H 9.360901 8.307325 2.030644 10.198992 9.627720 35 H 8.530748 8.149707 2.034699 9.406335 8.533515 36 H 7.075423 6.846544 2.037705 7.879243 7.136773 37 H 9.985674 12.336907 16.304761 9.752597 9.131311 38 H 9.398763 11.773811 15.667646 9.051665 8.641214 39 H 12.166408 14.579872 18.100680 11.943310 11.263706 40 H 10.511815 12.969049 15.965096 10.505887 9.446241 41 H 10.090519 12.568674 15.454768 9.985570 9.112275 42 H 12.811086 15.223840 18.536358 12.478850 12.005166 43 H 11.535288 13.901395 17.453329 11.115079 10.830511 44 H 12.650741 14.837152 19.397746 12.195301 12.006036 45 H 6.579094 9.045627 12.446176 6.571736 5.571373 11 12 13 14 15 11 N 0.000000 12 N 2.321381 0.000000 13 C 17.419971 15.961279 0.000000 14 C 18.851325 17.325117 1.547252 0.000000 15 C 16.636611 15.135261 1.532808 2.544096 0.000000 16 C 19.701800 18.234553 2.503455 1.528828 3.873390 17 N 18.888531 17.226316 2.471001 1.459199 2.988921 18 C 15.191178 13.751309 2.578185 3.926869 1.511606 19 O 20.073003 18.559807 3.356217 2.433434 4.737625 20 O 20.099721 18.750684 3.032284 2.398047 4.367575 21 O 14.655496 13.263832 3.673005 4.933756 2.421433 22 O 14.612386 13.183855 2.809200 4.285471 2.393621 23 H 4.720708 4.644759 13.459883 14.958488 12.878525 24 H 4.889022 4.825974 14.077827 15.546203 13.630262 25 H 6.297864 5.249012 11.352004 12.804151 10.767181 26 H 6.399021 5.361726 12.086156 13.491619 11.658659 27 H 4.115794 2.987893 14.193137 15.582088 13.596723 28 H 3.950073 2.709592 13.542559 14.957512 12.804793 29 H 7.260407 6.943552 11.593580 13.109169 11.215946 30 H 8.384023 8.210588 12.308318 13.770528 12.200121 31 H 7.956795 7.470065 12.346898 13.761011 12.206719 32 H 9.689786 8.629607 8.274769 9.759804 7.933956 33 H 1.014614 3.194352 17.686673 19.144697 16.959261 34 H 1.016308 2.504161 18.159546 19.568047 17.366362 35 H 2.462352 1.013174 16.395390 17.746637 15.494626 36 H 3.216939 1.011090 15.029109 16.376476 14.204356 37 H 17.532453 16.193274 1.095456 2.169249 2.173594 38 H 16.955633 15.469252 1.095896 2.165508 2.166126 39 H 19.343499 17.844922 2.160406 1.096727 2.740798 40 H 17.160210 15.703161 2.183634 2.828716 1.094968 41 H 16.712410 15.092849 2.152020 2.718949 1.097751 42 H 19.837273 18.146340 3.351024 2.042124 3.826259 43 H 18.779816 17.096482 2.802189 2.025382 3.536067 44 H 20.648862 19.327951 3.845147 3.226482 5.258444 45 H 13.686227 12.304034 3.754478 5.246253 3.210778 16 17 18 19 20 16 C 0.000000 17 N 2.485710 0.000000 18 C 5.080829 4.358229 0.000000 19 O 1.211602 2.828327 5.880749 0.000000 20 O 1.355204 3.660373 5.460002 2.254406 0.000000 21 O 6.146531 5.353409 1.210788 7.016412 6.414465 22 O 5.168559 4.682340 1.360189 5.769694 5.616582 23 H 15.644871 15.206649 11.405864 16.034753 15.909376 24 H 16.128778 15.740264 12.210772 16.397461 16.451486 25 H 13.530697 12.934072 9.343098 13.865687 13.923934 26 H 14.097837 13.555698 10.314270 14.292669 14.556376 27 H 16.311914 15.554120 12.226492 16.539575 16.811312 28 H 15.795971 14.974907 11.384835 16.142416 16.244452 29 H 13.639311 13.493682 9.779902 14.009057 13.818281 30 H 14.072580 14.173039 10.878377 14.284355 14.245994 31 H 14.110446 14.000387 10.919415 14.234887 14.434571 32 H 10.334826 10.069750 6.562365 10.681007 10.643375 33 H 19.940492 19.245321 15.496428 20.312275 20.288654 34 H 20.431082 19.549042 15.941013 20.773027 20.872467 35 H 18.715214 17.633057 14.113823 19.080117 19.229212 36 H 17.293166 16.251545 12.838686 17.606885 17.836741 37 H 2.658814 3.406640 2.875900 3.634754 2.675870 38 H 2.765688 2.703226 2.801842 3.263871 3.494125 39 H 2.133118 2.088512 4.191165 3.185704 2.528221 40 H 4.184390 3.416847 2.104472 5.200509 4.458153 41 H 4.163444 2.581967 2.119437 4.859225 4.917630 42 H 2.780511 1.018650 5.260715 3.013482 3.895026 43 H 2.559443 1.020728 4.724933 2.481542 3.882444 44 H 1.879554 4.349267 6.285395 2.287389 0.975503 45 H 6.114826 5.633518 1.873176 6.711894 6.494605 21 22 23 24 25 21 O 0.000000 22 O 2.248883 0.000000 23 H 10.992289 10.683886 0.000000 24 H 11.946713 11.340425 1.757565 0.000000 25 H 9.038382 8.561264 2.508618 3.072891 0.000000 26 H 10.180709 9.374053 3.078149 2.536947 1.761939 27 H 11.941980 11.429765 3.058897 2.500317 3.140594 28 H 10.949980 10.740803 2.506243 3.064194 2.559069 29 H 9.522710 8.922903 2.555929 3.037356 2.515572 30 H 10.849556 9.824698 4.132145 3.541319 4.176273 31 H 10.947723 9.818535 4.138665 3.137790 3.688298 32 H 6.507367 5.586250 5.372025 5.826109 3.429576 33 H 14.977105 14.878494 4.567889 4.631927 6.456948 34 H 15.420252 15.357639 5.635082 5.632866 7.063133 35 H 13.558789 13.631391 5.327054 5.708123 5.957013 36 H 12.378430 12.264429 4.396978 4.629262 4.537898 37 H 3.840564 3.059596 13.421025 14.070094 11.436354 38 H 4.004327 2.509674 12.977792 13.479165 10.810094 39 H 5.009905 4.830606 15.479505 16.165380 13.382160 40 H 2.560107 3.260779 13.440361 14.294889 11.416287 41 H 2.918316 2.867683 13.141761 13.854010 10.929995 42 H 6.184520 5.676677 16.202898 16.743038 13.922432 43 H 5.815430 4.763543 15.079910 15.503101 12.767283 44 H 7.272319 6.303182 16.386199 16.855306 14.423027 45 H 2.262536 0.974698 9.742952 10.449332 7.656622 26 27 28 29 30 26 H 0.000000 27 H 2.546800 0.000000 28 H 3.065133 1.767986 0.000000 29 H 3.054569 4.712263 4.402517 0.000000 30 H 3.654561 5.534855 5.921046 2.337330 0.000000 31 H 2.562453 4.569063 5.295189 2.919507 1.619256 32 H 4.126733 6.397498 5.953991 3.455378 4.466850 33 H 6.486490 4.374150 4.343084 7.069256 8.042870 34 H 7.029818 4.600696 4.638308 8.147233 9.163931 35 H 6.252805 3.965209 3.415760 7.667889 9.076617 36 H 4.707934 2.540793 2.100459 6.480088 7.812477 37 H 12.205534 14.371909 13.700223 11.447164 12.124240 38 H 11.414366 13.577651 13.042112 11.076604 11.653926 39 H 14.175951 16.213988 15.492166 13.668778 14.445546 40 H 12.414751 14.289314 13.396712 11.821310 12.913635 41 H 11.773172 13.627303 12.863635 11.603263 12.604877 42 H 14.544697 16.517529 15.930694 14.508227 15.189164 43 H 13.262366 15.309378 14.841784 13.329394 13.865971 44 H 14.972283 17.287102 16.793736 14.220118 14.501678 45 H 8.544480 10.572006 9.836830 8.018311 9.031840 31 32 33 34 35 31 H 0.000000 32 H 4.450558 0.000000 33 H 7.742685 9.776923 0.000000 34 H 8.624876 10.484362 1.677241 0.000000 35 H 8.403197 9.284803 3.453040 2.513019 0.000000 36 H 6.997724 7.841259 4.003026 3.499157 1.678785 37 H 12.302449 8.247805 17.743966 18.312062 16.639907 38 H 11.611477 7.701420 17.214074 17.674910 15.953334 39 H 14.501318 10.378534 19.644223 20.076338 18.220978 40 H 12.999147 8.648284 17.485823 17.907405 16.012196 41 H 12.477193 8.264950 17.091219 17.395680 15.434273 42 H 15.007378 11.084598 20.210589 20.487428 18.535058 43 H 13.627528 9.884910 19.125815 19.421255 17.549344 44 H 14.705321 11.089105 20.808175 21.423101 19.841690 45 H 9.052229 4.727119 13.941792 14.446373 12.750103 36 37 38 39 40 36 H 0.000000 37 H 15.289284 0.000000 38 H 14.527525 1.761922 0.000000 39 H 16.907323 2.515446 3.060305 0.000000 40 H 14.790775 2.521129 3.083171 2.577771 0.000000 41 H 14.138158 3.066542 2.526384 2.995654 1.757352 42 H 17.167389 4.179298 3.677053 2.306647 4.051979 43 H 16.114614 3.729282 2.630630 2.912799 4.171827 44 H 18.418243 3.457671 4.123025 3.451116 5.412351 45 H 11.399997 3.892076 3.462006 5.743092 3.950210 41 42 43 44 45 41 H 0.000000 42 H 3.386552 0.000000 43 H 3.120766 1.622911 0.000000 44 H 5.787958 4.520609 4.402791 0.000000 45 H 3.657570 6.623587 5.707804 7.162453 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.377363 0.685459 -0.276143 2 6 0 4.932804 0.878232 0.194315 3 6 0 7.093912 -0.450700 0.460852 4 6 0 4.221357 2.057830 -0.508228 5 7 0 8.451842 -0.590486 -0.032550 6 6 0 2.738174 2.051392 -0.136226 7 7 0 4.874410 3.322090 -0.189365 8 6 0 9.116029 -1.647619 0.252094 9 8 0 2.201977 2.839530 0.612262 10 8 0 2.060027 1.033026 -0.726091 11 7 0 10.367220 -1.866988 -0.333107 12 7 0 8.750798 -2.677874 1.122383 13 6 0 -6.991506 -0.411785 -0.221906 14 6 0 -8.434883 -0.651995 0.281039 15 6 0 -6.268064 -1.734939 -0.496491 16 6 0 -9.154339 0.692906 0.385628 17 7 0 -8.421308 -1.379634 1.545799 18 6 0 -4.811895 -1.618653 -0.885079 19 8 0 -9.379964 1.278394 1.422101 20 8 0 -9.492077 1.192796 -0.827888 21 8 0 -4.222575 -2.377552 -1.621815 22 8 0 -4.187483 -0.570865 -0.283113 23 1 0 6.392049 0.466312 -1.352325 24 1 0 6.939581 1.613830 -0.138883 25 1 0 4.351727 -0.035718 0.018157 26 1 0 4.910330 1.060337 1.279527 27 1 0 7.090255 -0.229831 1.543317 28 1 0 6.504710 -1.381824 0.336743 29 1 0 4.287138 1.896308 -1.591566 30 1 0 4.460405 4.068551 -0.746315 31 1 0 4.656066 3.560468 0.778663 32 1 0 1.142392 1.097737 -0.403082 33 1 0 10.673559 -1.038033 -0.831536 34 1 0 11.073001 -2.184630 0.325573 35 1 0 9.056951 -3.597983 0.828800 36 1 0 7.778144 -2.671439 1.398435 37 1 0 -7.024512 0.202306 -1.128452 38 1 0 -6.444213 0.161842 0.534672 39 1 0 -8.966089 -1.253551 -0.466463 40 1 0 -6.760546 -2.299421 -1.295100 41 1 0 -6.321629 -2.358260 0.405540 42 1 0 -9.358854 -1.716130 1.758931 43 1 0 -8.193000 -0.720253 2.290767 44 1 0 -9.901616 2.062562 -0.662391 45 1 0 -3.259545 -0.616334 -0.577901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4399289 0.0321079 0.0306643 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1541.6447029396 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14211348 A.U. after 12 cycles Convg = 0.5409D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001400880 RMS 0.000218184 Step number 18 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00229 0.00230 0.00233 0.00269 Eigenvalues --- 0.00287 0.00311 0.00364 0.00442 0.00669 Eigenvalues --- 0.01091 0.01372 0.01454 0.01750 0.01928 Eigenvalues --- 0.02141 0.02402 0.02699 0.03043 0.03238 Eigenvalues --- 0.03415 0.03446 0.03586 0.03626 0.03716 Eigenvalues --- 0.03935 0.03948 0.03993 0.04036 0.04438 Eigenvalues --- 0.04559 0.04614 0.04683 0.04713 0.04744 Eigenvalues --- 0.04772 0.04845 0.05059 0.05206 0.05385 Eigenvalues --- 0.05648 0.05930 0.06322 0.06586 0.06664 Eigenvalues --- 0.08073 0.08296 0.08337 0.10144 0.11477 Eigenvalues --- 0.12019 0.12187 0.12245 0.13265 0.13548 Eigenvalues --- 0.14055 0.15529 0.15857 0.15944 0.15992 Eigenvalues --- 0.16007 0.16031 0.16051 0.16104 0.16130 Eigenvalues --- 0.16525 0.16874 0.17347 0.17745 0.18722 Eigenvalues --- 0.19238 0.19408 0.21742 0.21916 0.21978 Eigenvalues --- 0.22385 0.22507 0.24181 0.24817 0.24976 Eigenvalues --- 0.25008 0.25229 0.25620 0.26130 0.27092 Eigenvalues --- 0.27378 0.27410 0.27551 0.27596 0.27997 Eigenvalues --- 0.29051 0.34234 0.34257 0.34296 0.34304 Eigenvalues --- 0.34327 0.34375 0.34377 0.34399 0.34416 Eigenvalues --- 0.34432 0.34454 0.34484 0.35492 0.36283 Eigenvalues --- 0.37294 0.37668 0.37987 0.43985 0.43995 Eigenvalues --- 0.44018 0.44057 0.46743 0.50271 0.54637 Eigenvalues --- 0.60964 0.61129 0.61274 0.63094 0.65172 Eigenvalues --- 0.71052 0.76843 0.78531 0.80114 0.90447 Eigenvalues --- 0.91989 0.93933 0.94413 1.027611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.364 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.80043 0.56353 -0.43299 -0.19882 0.27046 DIIS coeff's: 0.05851 -0.06113 Cosine: 0.732 > 0.500 Length: 0.953 GDIIS step was calculated using 7 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02474446 RMS(Int)= 0.00010238 Iteration 2 RMS(Cart)= 0.00018908 RMS(Int)= 0.00001852 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001852 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89396 0.00006 -0.00026 -0.00003 -0.00029 2.89367 R2 2.89533 0.00003 0.00027 -0.00014 0.00013 2.89546 R3 2.07561 0.00000 0.00005 -0.00001 0.00004 2.07565 R4 2.06733 -0.00001 -0.00002 0.00009 0.00006 2.06740 R5 2.92216 0.00004 -0.00012 0.00009 -0.00002 2.92214 R6 2.07353 -0.00003 -0.00001 0.00021 0.00020 2.07373 R7 2.07986 0.00002 0.00003 -0.00013 -0.00009 2.07977 R8 2.74301 0.00032 -0.00037 0.00026 -0.00011 2.74290 R9 2.08772 -0.00017 0.00008 -0.00006 0.00002 2.08774 R10 2.09543 -0.00000 0.00025 0.00013 0.00038 2.09581 R11 2.88965 0.00051 -0.00081 0.00035 -0.00046 2.88919 R12 2.75570 0.00001 0.00041 0.00070 0.00112 2.75682 R13 2.07357 0.00000 0.00025 -0.00020 0.00006 2.07363 R14 2.41981 -0.00046 0.00031 -0.00034 -0.00003 2.41978 R15 2.29032 0.00060 -0.00029 0.00057 0.00028 2.29059 R16 2.56676 -0.00058 0.00070 -0.00095 -0.00025 2.56651 R17 1.92603 -0.00012 0.00003 -0.00025 -0.00022 1.92582 R18 1.92861 -0.00012 -0.00002 -0.00010 -0.00012 1.92849 R19 2.64296 0.00140 0.00232 0.00252 0.00485 2.64781 R20 2.64036 0.00001 -0.00146 -0.00096 -0.00242 2.63794 R21 1.84243 0.00095 -0.00077 0.00053 -0.00024 1.84219 R22 10.52837 0.00007 -0.00850 0.05138 0.04287 10.57124 R23 1.91734 -0.00038 0.00111 -0.00040 0.00071 1.91805 R24 1.92054 -0.00063 0.00174 -0.00072 0.00102 1.92157 R25 1.91462 0.00051 -0.00021 0.00061 0.00040 1.91502 R26 1.91068 0.00057 -0.00021 0.00074 0.00053 1.91121 R27 2.92388 -0.00044 -0.00064 -0.00014 -0.00078 2.92310 R28 2.89659 0.00008 -0.00027 0.00035 0.00007 2.89666 R29 2.07011 0.00012 -0.00003 0.00025 0.00022 2.07033 R30 2.07094 -0.00002 -0.00016 0.00009 -0.00007 2.07088 R31 2.88907 0.00069 -0.00076 0.00077 0.00002 2.88908 R32 2.75749 -0.00029 0.00062 -0.00046 0.00017 2.75765 R33 2.07251 0.00005 0.00022 0.00009 0.00031 2.07283 R34 2.85652 0.00025 -0.00007 0.00042 0.00035 2.85687 R35 2.06919 -0.00012 0.00026 -0.00038 -0.00012 2.06907 R36 2.07445 0.00004 0.00016 -0.00009 0.00008 2.07453 R37 2.28960 0.00037 0.00033 0.00040 0.00073 2.29033 R38 2.56096 -0.00034 0.00000 -0.00137 -0.00137 2.55960 R39 1.92497 -0.00006 -0.00001 -0.00029 -0.00030 1.92467 R40 1.92890 -0.00021 0.00005 -0.00040 -0.00035 1.92855 R41 2.28806 0.00036 -0.00044 0.00008 -0.00036 2.28770 R42 2.57038 -0.00010 0.00099 -0.00008 0.00091 2.57129 R43 1.84343 0.00080 -0.00039 0.00067 0.00028 1.84371 R44 10.55648 0.00008 -0.00860 0.05162 0.04302 10.59950 R45 1.84191 0.00097 -0.00094 0.00044 -0.00050 1.84141 A1 1.96787 -0.00011 -0.00038 0.00014 -0.00024 1.96764 A2 1.91636 0.00004 0.00022 0.00016 0.00038 1.91674 A3 1.91708 0.00000 -0.00030 -0.00063 -0.00094 1.91614 A4 1.89346 0.00006 0.00039 -0.00003 0.00036 1.89383 A5 1.90560 0.00003 0.00012 0.00001 0.00012 1.90572 A6 1.86020 -0.00002 -0.00001 0.00038 0.00037 1.86056 A7 1.97191 0.00019 0.00060 -0.00072 -0.00012 1.97179 A8 1.92342 -0.00003 -0.00004 0.00059 0.00055 1.92397 A9 1.92090 -0.00010 0.00011 -0.00057 -0.00046 1.92044 A10 1.89526 -0.00001 -0.00035 0.00130 0.00095 1.89622 A11 1.88847 -0.00009 0.00002 -0.00099 -0.00097 1.88750 A12 1.86011 0.00003 -0.00041 0.00045 0.00004 1.86015 A13 1.92349 -0.00004 0.00116 -0.00025 0.00091 1.92440 A14 1.89812 0.00010 -0.00090 0.00022 -0.00068 1.89744 A15 1.89689 -0.00000 0.00013 -0.00051 -0.00038 1.89651 A16 1.93414 -0.00012 -0.00122 0.00075 -0.00046 1.93368 A17 1.95863 0.00008 0.00133 -0.00041 0.00092 1.95955 A18 1.85020 -0.00001 -0.00061 0.00020 -0.00041 1.84979 A19 1.90977 0.00001 0.00053 -0.00046 0.00008 1.90985 A20 1.93475 0.00001 0.00070 -0.00091 -0.00018 1.93456 A21 1.88460 0.00000 0.00061 -0.00038 0.00020 1.88480 A22 1.96582 -0.00010 -0.00020 -0.00055 -0.00068 1.96514 A23 1.87309 0.00008 -0.00101 0.00170 0.00071 1.87380 A24 1.89299 0.00000 -0.00080 0.00070 -0.00007 1.89292 A25 2.08195 -0.00008 0.00024 0.00018 0.00042 2.08237 A26 2.18538 0.00004 -0.00044 0.00056 0.00020 2.18558 A27 1.96251 -0.00006 0.00077 -0.00070 0.00014 1.96266 A28 2.13515 0.00003 -0.00051 0.00008 -0.00036 2.13479 A29 1.91088 -0.00001 -0.00068 0.00005 -0.00064 1.91024 A30 1.89030 0.00004 -0.00008 -0.00070 -0.00078 1.88952 A31 1.83418 -0.00011 0.00059 -0.00089 -0.00031 1.83387 A32 2.09498 -0.00011 -0.00035 -0.00092 -0.00127 2.09371 A33 2.22889 0.00009 0.00127 0.00081 0.00208 2.23096 A34 1.95931 0.00002 -0.00091 0.00011 -0.00080 1.95851 A35 1.85071 -0.00003 -0.00067 -0.00015 -0.00083 1.84988 A36 2.32831 -0.00005 -0.00059 0.00015 -0.00043 2.32788 A37 0.47822 -0.00002 0.00020 0.00031 0.00051 0.47873 A38 1.92571 -0.00056 -0.00109 -0.00449 -0.00560 1.92010 A39 1.98134 0.00006 -0.00290 -0.00262 -0.00555 1.97579 A40 1.94342 0.00017 -0.00280 -0.00187 -0.00471 1.93871 A41 1.99342 -0.00005 -0.00004 -0.00003 -0.00010 1.99333 A42 2.00075 0.00007 0.00003 0.00022 0.00023 2.00098 A43 1.95582 -0.00003 -0.00042 -0.00042 -0.00089 1.95493 A44 1.94389 -0.00039 -0.00111 -0.00029 -0.00140 1.94249 A45 1.90490 0.00018 0.00030 0.00071 0.00101 1.90592 A46 1.89940 0.00005 -0.00032 -0.00040 -0.00072 1.89868 A47 1.92824 0.00017 0.00133 -0.00022 0.00111 1.92935 A48 1.91751 0.00004 -0.00016 -0.00028 -0.00044 1.91707 A49 1.86810 -0.00004 -0.00002 0.00052 0.00049 1.86859 A50 1.90145 0.00022 0.00092 0.00048 0.00140 1.90285 A51 1.92888 -0.00046 0.00003 -0.00133 -0.00126 1.92762 A52 1.89172 0.00002 -0.00025 -0.00076 -0.00103 1.89068 A53 1.96465 0.00027 0.00038 0.00094 0.00138 1.96603 A54 1.87675 0.00000 -0.00117 0.00157 0.00040 1.87715 A55 1.89837 -0.00004 -0.00007 -0.00089 -0.00094 1.89743 A56 2.02007 -0.00011 0.00091 -0.00192 -0.00101 2.01905 A57 1.94270 0.00003 -0.00017 0.00037 0.00020 1.94290 A58 1.89644 -0.00006 0.00024 -0.00147 -0.00123 1.89521 A59 1.86026 0.00008 0.00014 0.00087 0.00101 1.86127 A60 1.87751 0.00004 -0.00059 0.00101 0.00044 1.87794 A61 1.85943 0.00002 -0.00070 0.00147 0.00078 1.86020 A62 2.17883 0.00007 -0.00100 0.00099 0.00006 2.17889 A63 1.96114 -0.00035 0.00106 -0.00095 0.00017 1.96132 A64 2.14285 0.00029 -0.00022 -0.00005 -0.00021 2.14264 A65 1.91507 -0.00003 -0.00002 -0.00065 -0.00067 1.91440 A66 1.88866 0.00007 -0.00020 -0.00026 -0.00045 1.88821 A67 1.84061 -0.00017 0.00102 -0.00206 -0.00104 1.83957 A68 2.18594 -0.00015 0.00058 0.00080 0.00138 2.18733 A69 1.96895 0.00007 -0.00044 -0.00100 -0.00143 1.96752 A70 2.12784 0.00008 -0.00017 0.00018 0.00001 2.12785 A71 1.85625 0.00024 -0.00019 0.00078 0.00059 1.85684 A72 2.28973 -0.00003 -0.00042 0.00033 -0.00008 2.28965 A73 1.84134 -0.00003 -0.00064 0.00042 -0.00022 1.84112 A74 0.44897 0.00000 0.00015 -0.00002 0.00013 0.44910 A75 2.65790 0.00002 -0.00020 -0.00034 -0.00054 2.65735 A76 2.69804 -0.00000 -0.00011 0.00006 -0.00005 2.69799 D1 3.10388 -0.00009 -0.00229 -0.00565 -0.00794 3.09594 D2 -1.05571 -0.00000 -0.00235 -0.00405 -0.00640 -1.06211 D3 0.99085 -0.00004 -0.00281 -0.00349 -0.00630 0.98455 D4 -1.06583 -0.00006 -0.00189 -0.00548 -0.00737 -1.07320 D5 1.05776 0.00003 -0.00195 -0.00388 -0.00583 1.05193 D6 3.10432 -0.00001 -0.00241 -0.00332 -0.00573 3.09859 D7 0.97436 -0.00006 -0.00196 -0.00530 -0.00726 0.96711 D8 3.09795 0.00003 -0.00201 -0.00370 -0.00571 3.09224 D9 -1.13867 -0.00001 -0.00247 -0.00314 -0.00561 -1.14429 D10 3.13521 0.00011 0.00143 0.00343 0.00487 3.14007 D11 -1.02456 -0.00001 0.00009 0.00435 0.00444 -1.02012 D12 0.98219 0.00003 -0.00105 0.00444 0.00339 0.98557 D13 1.00875 0.00009 0.00113 0.00316 0.00429 1.01304 D14 3.13217 -0.00003 -0.00021 0.00408 0.00386 3.13603 D15 -1.14427 0.00001 -0.00135 0.00416 0.00281 -1.14146 D16 -1.01200 0.00006 0.00087 0.00272 0.00359 -1.00841 D17 1.11142 -0.00006 -0.00048 0.00364 0.00316 1.11458 D18 3.11817 -0.00002 -0.00162 0.00372 0.00211 3.12028 D19 2.99804 0.00013 -0.00462 0.00600 0.00139 2.99943 D20 -1.10668 0.00002 -0.00386 0.00434 0.00046 -1.10622 D21 0.96462 0.00003 -0.00405 0.00443 0.00039 0.96500 D22 0.85866 0.00005 -0.00472 0.00479 0.00009 0.85874 D23 3.03712 -0.00006 -0.00396 0.00313 -0.00084 3.03628 D24 -1.17477 -0.00005 -0.00415 0.00323 -0.00092 -1.17569 D25 -1.15382 0.00006 -0.00407 0.00410 0.00005 -1.15376 D26 1.02465 -0.00004 -0.00330 0.00244 -0.00088 1.02377 D27 3.09594 -0.00004 -0.00350 0.00254 -0.00095 3.09499 D28 -2.88998 -0.00005 -0.00471 0.00487 0.00016 -2.88983 D29 1.29131 -0.00007 -0.00356 0.00426 0.00070 1.29201 D30 -0.77337 -0.00003 -0.00285 0.00377 0.00093 -0.77244 D31 1.87023 -0.00007 0.00307 -0.01701 -0.01395 1.85628 D32 -1.25360 -0.00009 0.00115 -0.01396 -0.01284 -1.26645 D33 -0.29006 -0.00002 0.00181 -0.01511 -0.01330 -0.30336 D34 2.86929 -0.00005 -0.00012 -0.01206 -0.01219 2.85710 D35 -2.37225 -0.00002 0.00344 -0.01676 -0.01328 -2.38552 D36 0.78710 -0.00004 0.00152 -0.01371 -0.01217 0.77493 D37 3.02605 0.00002 -0.00241 -0.01828 -0.02070 3.00536 D38 -1.26614 -0.00009 -0.00211 -0.01968 -0.02181 -1.28794 D39 -1.11074 -0.00003 -0.00128 -0.01995 -0.02122 -1.13195 D40 0.88026 -0.00014 -0.00098 -0.02135 -0.02232 0.85793 D41 0.95984 0.00001 -0.00308 -0.01771 -0.02079 0.93905 D42 2.95084 -0.00010 -0.00278 -0.01911 -0.02190 2.92894 D43 3.01901 -0.00008 -0.00490 0.00379 -0.00112 3.01789 D44 -0.12737 -0.00004 -0.00138 0.00234 0.00096 -0.12641 D45 3.10689 -0.00006 -0.00058 -0.00202 -0.00259 3.10430 D46 3.13557 -0.00002 0.00141 -0.00162 -0.00024 3.13532 D47 -0.01753 -0.00008 -0.00248 0.00092 -0.00152 -0.01906 D48 0.01115 -0.00004 -0.00050 0.00132 0.00082 0.01197 D49 0.16304 -0.00004 0.00626 0.00147 0.00772 0.17076 D50 2.35842 -0.00022 -0.00052 -0.00665 -0.00716 2.35126 D51 -2.97446 -0.00008 0.00325 0.00271 0.00595 -2.96852 D52 -0.77909 -0.00025 -0.00354 -0.00542 -0.00893 -0.78802 D53 2.53105 0.00001 -0.00360 -0.00035 -0.00393 2.52712 D54 0.24040 0.00003 -0.00281 0.00008 -0.00274 0.23766 D55 -0.61501 0.00005 -0.00031 -0.00170 -0.00199 -0.61701 D56 -2.90566 0.00007 0.00048 -0.00127 -0.00081 -2.90647 D57 3.09206 -0.00006 -0.00139 -0.00015 -0.00159 3.09047 D58 -0.00425 0.00000 0.00170 0.00045 0.00208 -0.00216 D59 -0.03355 -0.00012 -0.01432 -0.00344 -0.01774 -0.05129 D60 0.02637 -0.00003 -0.01021 -0.00263 -0.01288 0.01349 D61 -3.03115 -0.00013 -0.00046 -0.00830 -0.00877 -3.03992 D62 1.08485 -0.00031 -0.00172 -0.00893 -0.01063 1.07422 D63 -0.99393 0.00000 -0.00151 -0.00659 -0.00811 -1.00203 D64 -0.89751 -0.00004 0.00070 -0.00829 -0.00760 -0.90511 D65 -3.06469 -0.00022 -0.00057 -0.00891 -0.00946 -3.07415 D66 1.13971 0.00009 -0.00036 -0.00658 -0.00694 1.13277 D67 1.13555 0.00003 0.00066 -0.00750 -0.00686 1.12870 D68 -1.03163 -0.00015 -0.00061 -0.00813 -0.00872 -1.04035 D69 -3.11041 0.00017 -0.00040 -0.00579 -0.00620 -3.11661 D70 -3.05781 0.00014 0.00106 0.00184 0.00290 -3.05491 D71 1.09810 0.00009 0.00032 0.00182 0.00214 1.10024 D72 -0.94415 0.00008 0.00113 0.00071 0.00183 -0.94232 D73 1.10527 0.00005 0.00051 0.00128 0.00180 1.10707 D74 -1.02201 -0.00000 -0.00023 0.00127 0.00104 -1.02097 D75 -3.06426 -0.00001 0.00058 0.00016 0.00073 -3.06353 D76 -0.95192 -0.00002 -0.00017 0.00095 0.00079 -0.95112 D77 -3.07920 -0.00008 -0.00090 0.00094 0.00004 -3.07916 D78 1.16174 -0.00009 -0.00010 -0.00017 -0.00027 1.16147 D79 -1.81979 -0.00004 -0.00364 0.00695 0.00333 -1.81646 D80 1.29357 0.00019 -0.00226 0.00645 0.00421 1.29778 D81 0.32612 -0.00029 -0.00256 0.00624 0.00366 0.32978 D82 -2.84372 -0.00006 -0.00119 0.00573 0.00455 -2.83917 D83 2.41666 -0.00018 -0.00312 0.00673 0.00359 2.42025 D84 -0.75317 0.00005 -0.00174 0.00623 0.00448 -0.74870 D85 -2.91763 0.00001 -0.00131 -0.00183 -0.00313 -2.92076 D86 1.36563 0.00019 -0.00241 0.00109 -0.00130 1.36433 D87 1.23509 -0.00013 -0.00283 -0.00215 -0.00499 1.23009 D88 -0.76483 0.00006 -0.00393 0.00077 -0.00317 -0.76800 D89 -0.84289 -0.00027 -0.00163 -0.00409 -0.00572 -0.84861 D90 -2.84281 -0.00008 -0.00272 -0.00117 -0.00389 -2.84670 D91 -2.59679 0.00009 -0.00244 0.02622 0.02379 -2.57300 D92 0.57681 0.00014 -0.00156 0.02669 0.02513 0.60194 D93 -0.42612 0.00013 -0.00192 0.02607 0.02415 -0.40197 D94 2.74748 0.00018 -0.00105 0.02653 0.02549 2.77296 D95 1.56259 0.00021 -0.00291 0.02865 0.02573 1.58832 D96 -1.54700 0.00026 -0.00204 0.02911 0.02707 -1.51993 D97 -3.09438 -0.00021 -0.00251 -0.00142 -0.00390 -3.09829 D98 0.01964 0.00001 -0.00112 -0.00189 -0.00303 0.01661 D99 3.07862 -0.00009 0.00004 -0.00062 -0.00058 3.07804 D100 3.10491 -0.00013 -0.00189 0.00097 -0.00091 3.10400 D101 -0.03218 -0.00004 0.00087 -0.00019 0.00067 -0.03150 D102 -0.00589 -0.00008 -0.00106 0.00141 0.00035 -0.00554 D103 0.08411 -0.00011 -0.01427 0.00096 -0.01330 0.07081 D104 0.02573 -0.00003 -0.00998 -0.00257 -0.01257 0.01316 D105 -3.10089 -0.00006 -0.00141 0.00326 0.00182 -3.09907 D106 -0.00488 0.00000 0.00193 0.00051 0.00239 -0.00249 Item Value Threshold Converged? Maximum Force 0.001401 0.002500 YES RMS Force 0.000218 0.001667 YES Maximum Displacement 0.086930 0.010000 NO RMS Displacement 0.024759 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531263 0.000000 3 C 1.532212 2.550704 0.000000 4 C 2.566008 1.546330 3.934476 0.000000 5 N 2.448409 3.820230 1.451481 5.014034 0.000000 6 C 3.889321 2.510235 5.058579 1.528892 6.296475 7 N 3.035784 2.474796 4.421621 1.458844 5.300004 8 C 3.637038 4.887477 2.359283 6.186943 1.280493 9 O 4.776991 3.382424 5.888986 2.438148 7.151216 10 O 4.360288 3.027920 5.392185 2.401682 6.642756 11 N 4.738655 6.113373 3.655853 7.296707 2.322701 12 N 4.349496 5.301847 2.855686 6.755601 2.404300 13 C 13.446063 12.033171 14.141821 11.511840 15.486795 14 C 14.909398 13.481353 15.563865 12.989552 16.924255 15 C 12.905709 11.550827 13.496214 11.175709 14.811920 16 C 15.576321 14.119594 16.323183 13.502935 17.694404 17 N 15.063411 13.621627 15.596858 13.269768 16.982479 18 C 11.471695 10.148450 12.081434 9.782224 13.375240 19 O 15.879653 14.390443 16.614412 13.778865 18.012241 20 O 15.935113 14.511322 16.769245 13.789343 18.104821 21 O 11.151301 9.920847 11.719034 9.624485 12.951643 22 O 10.666327 9.273860 11.340697 8.835027 12.677499 23 H 1.098389 2.166067 2.150028 2.824312 2.668105 24 H 1.094019 2.162369 2.155582 2.774633 2.674824 25 H 2.170572 1.097369 2.811578 2.163417 4.141623 26 H 2.170396 1.100564 2.775204 2.159262 4.118081 27 H 2.157433 2.772369 1.104783 4.199029 2.113244 28 H 2.159905 2.757584 1.109056 4.216694 2.134740 29 H 2.750678 2.154862 4.197281 1.097318 5.098815 30 H 3.908439 3.358313 5.358701 2.038828 6.163667 31 H 3.527196 2.769332 4.716287 2.025511 5.694714 32 H 5.255948 3.847382 6.218048 3.226132 7.519535 33 H 4.659172 6.135307 3.847464 7.160887 2.399510 34 H 5.534125 6.860734 4.340718 8.099118 3.085954 35 H 5.172369 6.121094 3.728399 7.562951 3.185613 36 H 4.007471 4.709547 2.508752 6.221263 2.614624 37 H 13.481031 12.092655 14.273491 11.453060 15.587854 38 H 12.885116 11.432081 13.586535 10.904736 14.961086 39 H 15.498156 14.107769 16.145685 13.623398 17.477104 40 H 13.544423 12.241135 14.130550 11.866872 15.405798 41 H 13.095183 11.730495 13.578980 11.478355 14.915457 42 H 16.057465 14.618585 16.566742 14.283317 17.951837 43 H 14.863593 13.390345 15.404272 13.026756 16.813562 44 H 16.393432 14.956731 17.271578 14.173651 18.612259 45 H 9.758300 8.392385 10.444621 7.967094 11.763247 6 7 8 9 10 6 C 0.000000 7 N 2.485882 0.000000 8 C 7.384756 6.544502 0.000000 9 O 1.212130 2.832820 8.242566 0.000000 10 O 1.358140 3.665635 7.625946 2.252521 0.000000 11 N 8.582213 7.554562 1.401158 9.466790 8.823360 12 N 7.756396 7.259965 1.395939 8.571058 7.890726 13 C 10.063965 12.463958 16.208634 9.813746 9.206643 14 C 11.525573 13.918620 17.618538 11.222044 10.699499 15 C 9.797885 12.259769 15.449554 9.710177 8.801056 16 C 12.009357 14.310617 18.460486 11.587306 11.302309 17 N 11.804028 14.217125 17.608297 11.476609 11.001185 18 C 8.449991 10.915385 14.026283 8.464939 7.389998 19 O 12.261622 14.507810 18.788962 11.733532 11.661586 20 O 12.324429 14.579234 18.913832 11.940951 11.597610 21 O 8.403879 10.848188 13.553322 8.591209 7.226317 22 O 7.428846 9.883427 13.398278 7.318290 6.487673 23 H 4.166848 3.441982 3.805756 5.201585 4.418040 24 H 4.220378 2.675918 3.940130 4.944487 4.949342 25 H 2.643521 3.405521 5.039797 3.633357 2.647176 26 H 2.774811 2.695994 5.102311 3.298753 3.494477 27 H 5.187805 4.521987 2.789657 5.830917 5.669871 28 H 5.121799 5.005596 2.627187 6.028293 5.185676 29 H 2.131390 2.084686 6.272280 3.180677 2.536647 30 H 2.730233 1.019099 7.427255 2.929284 3.869821 31 H 2.596240 1.020515 6.888087 2.547034 3.915715 32 H 1.877314 4.348025 8.469882 2.276397 0.974846 33 H 8.541834 7.274708 1.991711 9.418079 8.868933 34 H 9.359265 8.297465 2.029771 10.186938 9.640723 35 H 8.535099 8.147049 2.033663 9.399859 8.553774 36 H 7.080710 6.845666 2.036926 7.872673 7.158639 37 H 10.024575 12.372218 16.362846 9.792085 9.169007 38 H 9.420972 11.793693 15.707932 9.073645 8.663034 39 H 12.192837 14.604148 18.147598 11.968829 11.290348 40 H 10.537507 12.992717 16.018058 10.530292 9.472410 41 H 10.101270 12.578709 15.491536 9.994011 9.124471 42 H 12.818677 15.231083 18.556105 12.485539 12.013303 43 H 11.536822 13.903297 17.463015 11.116474 10.831787 44 H 12.700094 14.884033 19.458529 12.244392 12.054248 45 H 6.601066 9.065628 12.490901 6.591852 5.594060 11 12 13 14 15 11 N 0.000000 12 N 2.321824 0.000000 13 C 17.469530 16.015077 0.000000 14 C 18.893983 17.370507 1.546840 0.000000 15 C 16.686402 15.190422 1.532847 2.542570 0.000000 16 C 19.745769 18.279301 2.504376 1.528837 3.873731 17 N 18.912810 17.253289 2.469649 1.459287 2.979589 18 C 15.245401 13.812584 2.577553 3.925222 1.511789 19 O 20.103063 18.589695 3.356160 2.433809 4.734911 20 O 20.163042 18.814017 3.035683 2.397611 4.373695 21 O 14.721095 13.340404 3.668149 4.930610 2.422292 22 O 14.655579 13.230484 2.815236 4.285832 2.393033 23 H 4.724677 4.646877 13.490223 14.983917 12.904228 24 H 4.889011 4.827540 14.105328 15.568685 13.654575 25 H 6.304393 5.256063 11.386476 12.832068 10.798182 26 H 6.396797 5.359555 12.120000 13.518638 11.689713 27 H 4.118209 2.991107 14.230339 15.611565 13.633880 28 H 3.953188 2.712163 13.587843 14.995121 12.848961 29 H 7.266886 6.950298 11.618410 13.130820 11.235091 30 H 8.370580 8.202151 12.340386 13.800837 12.225237 31 H 7.969107 7.482354 12.358201 13.767968 12.215463 32 H 9.702834 8.645582 8.302309 9.782901 7.956289 33 H 1.014990 3.192075 17.729253 19.180977 17.001912 34 H 1.016848 2.503376 18.208520 19.609635 17.417127 35 H 2.462230 1.013388 16.452453 17.795353 15.553302 36 H 3.218276 1.011371 15.083870 16.422370 14.260419 37 H 17.593288 16.257980 1.095571 2.169719 2.174518 38 H 16.998351 15.516504 1.095861 2.164585 2.165815 39 H 19.393952 17.898359 2.159395 1.096893 2.741741 40 H 17.216319 15.764209 2.183763 2.828112 1.094904 41 H 16.752139 15.137924 2.151170 2.715226 1.097792 42 H 19.860340 18.171418 3.349775 2.041628 3.819576 43 H 18.792457 17.110914 2.799704 2.025010 3.523665 44 H 20.713932 19.391780 3.849819 3.226555 5.265106 45 H 13.733190 12.355786 3.757930 5.245693 3.210167 16 17 18 19 20 16 C 0.000000 17 N 2.486936 0.000000 18 C 5.081211 4.349229 0.000000 19 O 1.211990 2.830905 5.877316 0.000000 20 O 1.354481 3.660061 5.467731 2.253969 0.000000 21 O 6.143379 5.347598 1.210600 7.011129 6.415275 22 O 5.173919 4.668676 1.360671 5.767904 5.635187 23 H 15.676407 15.215001 11.433253 16.056286 15.959635 24 H 16.155109 15.748733 12.236979 16.414045 16.494166 25 H 13.562478 12.945163 9.377681 13.886463 13.973356 26 H 14.126977 13.568497 10.348940 14.311024 14.601235 27 H 16.341337 15.568281 12.268778 16.556186 16.857225 28 H 15.835459 14.994282 11.434213 16.168853 16.302456 29 H 13.668219 13.500172 9.798482 14.029466 13.865062 30 H 14.110326 14.192331 10.901028 14.316130 14.298416 31 H 14.119997 13.997237 10.929335 14.235931 14.457821 32 H 10.363182 10.078522 6.585147 10.700436 10.687798 33 H 19.978578 19.263571 15.542870 20.336749 20.346264 34 H 20.472268 19.572489 15.996807 20.799223 20.932831 35 H 18.763337 17.662500 14.178620 19.113007 19.296471 36 H 17.338237 16.278912 12.901379 17.637055 17.900199 37 H 2.664383 3.406531 2.876825 3.640442 2.684573 38 H 2.762844 2.704857 2.800182 3.259646 3.493082 39 H 2.133545 2.088029 4.191851 3.187253 2.526885 40 H 4.187700 3.406396 2.105347 5.201162 4.468061 41 H 4.158797 2.568301 2.119951 4.850210 4.918585 42 H 2.779077 1.018490 5.253934 3.013287 3.891486 43 H 2.561825 1.020543 4.711753 2.485546 3.883876 44 H 1.879433 4.349642 6.294373 2.287253 0.975651 45 H 6.118636 5.620621 1.873251 6.708936 6.511211 21 22 23 24 25 21 O 0.000000 22 O 2.249156 0.000000 23 H 11.021955 10.709036 0.000000 24 H 11.975972 11.363380 1.757849 0.000000 25 H 9.078993 8.590126 2.507187 3.072603 0.000000 26 H 10.221578 9.402402 3.077889 2.537768 1.762010 27 H 11.995335 11.461297 3.058820 2.501146 3.141524 28 H 11.010457 10.779864 2.505287 3.064328 2.563656 29 H 9.538638 8.943281 2.560253 3.031748 2.516962 30 H 10.865887 9.852059 4.126426 3.526379 4.176610 31 H 10.958663 9.827001 4.154297 3.151999 3.695706 32 H 6.529067 5.609013 5.374983 5.824919 3.436180 33 H 15.033326 14.915346 4.569546 4.625570 6.458761 34 H 15.489713 15.400017 5.636473 5.628304 7.066628 35 H 13.639862 13.680549 5.327016 5.708167 5.963258 36 H 12.457081 12.311986 4.399623 4.632316 4.546047 37 H 3.830641 3.078005 13.463433 14.108040 11.482615 38 H 4.000668 2.510400 13.003056 13.502198 10.839671 39 H 5.008046 4.834728 15.509934 16.192334 13.415297 40 H 2.558589 3.264891 13.470737 14.323236 11.451569 41 H 2.928662 2.854951 13.156827 13.869147 10.949978 42 H 6.181480 5.664270 16.210553 16.750322 13.932211 43 H 5.805920 4.743689 15.080276 15.503826 12.769419 44 H 7.274132 6.324028 16.441256 16.901931 14.475763 45 H 2.262646 0.974433 9.769445 10.473811 7.688481 26 27 28 29 30 26 H 0.000000 27 H 2.540085 0.000000 28 H 3.062264 1.767880 0.000000 29 H 3.054123 4.710190 4.408265 0.000000 30 H 3.656693 5.523116 5.916260 2.329997 0.000000 31 H 2.573977 4.576644 5.307276 2.917976 1.618926 32 H 4.131882 6.402018 5.966899 3.453026 4.470879 33 H 6.478310 4.369562 4.342452 7.071174 8.022161 34 H 7.022123 4.598124 4.639081 8.149641 9.144504 35 H 6.250297 3.968034 3.417031 7.674516 9.067776 36 H 4.706814 2.544424 2.103802 6.488250 7.807806 37 H 12.250062 14.419395 13.757091 11.483993 12.166504 38 H 11.444104 13.609678 13.081621 11.096155 11.682490 39 H 14.207561 16.249637 15.536485 13.694651 14.478030 40 H 12.449353 14.331008 13.445993 11.845291 12.941919 41 H 11.794197 13.654929 12.896945 11.612134 12.621352 42 H 14.555467 16.529582 15.948430 14.514599 15.207999 43 H 13.266584 15.313021 14.850327 13.329175 13.880855 44 H 15.019919 17.334352 16.853743 14.272588 14.560639 45 H 8.575788 10.607847 9.880225 8.038033 9.056719 31 32 33 34 35 31 H 0.000000 32 H 4.439522 0.000000 33 H 7.748306 9.783726 0.000000 34 H 8.630367 10.494288 1.675294 0.000000 35 H 8.415199 9.301859 3.452440 2.516165 0.000000 36 H 7.010885 7.859076 4.001313 3.498402 1.678693 37 H 12.323157 8.286960 17.797971 18.371998 16.707962 38 H 11.618613 7.724000 17.249509 17.716472 16.003501 39 H 14.511765 10.405651 19.688256 20.126481 18.278248 40 H 13.011656 8.674786 17.535138 17.965037 16.077140 41 H 12.477730 8.276690 17.123800 17.436673 15.482840 42 H 15.002777 11.092962 20.227876 20.509514 18.562817 43 H 13.617852 9.886441 19.132718 19.432051 17.565792 44 H 14.732329 11.137669 20.867928 21.484210 19.909307 45 H 9.061506 4.750082 13.981899 14.493076 12.804381 36 37 38 39 40 36 H 0.000000 37 H 15.355005 0.000000 38 H 14.575970 1.762305 0.000000 39 H 16.961120 2.512498 3.059254 0.000000 40 H 14.852430 2.521955 3.082982 2.579465 0.000000 41 H 14.183893 3.066587 2.524913 2.996903 1.757843 42 H 17.192627 4.178844 3.677368 2.307161 4.044426 43 H 16.129406 3.730522 2.630175 2.912527 4.159949 44 H 18.482053 3.468859 4.123342 3.449899 5.422753 45 H 11.453063 3.905322 3.461104 5.746098 3.953571 41 42 43 44 45 41 H 0.000000 42 H 3.376580 0.000000 43 H 3.101273 1.621995 0.000000 44 H 5.788423 4.516600 4.405616 0.000000 45 H 3.648268 6.611851 5.688850 7.181605 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.388579 0.675927 -0.284530 2 6 0 4.944530 0.867582 0.187438 3 6 0 7.110927 -0.450601 0.461675 4 6 0 4.230661 2.044856 -0.516518 5 7 0 8.470538 -0.586735 -0.027940 6 6 0 2.748569 2.038498 -0.141188 7 7 0 4.883279 3.310906 -0.201186 8 6 0 9.140183 -1.637978 0.265529 9 8 0 2.216054 2.819902 0.617161 10 8 0 2.066375 1.027846 -0.739299 11 7 0 10.395243 -1.853960 -0.318783 12 7 0 8.781556 -2.664936 1.140394 13 6 0 -7.013864 -0.404920 -0.230639 14 6 0 -8.450668 -0.650864 0.286872 15 6 0 -6.289556 -1.726282 -0.511710 16 6 0 -9.172190 0.691260 0.411165 17 7 0 -8.419880 -1.390787 1.544284 18 6 0 -4.836602 -1.604906 -0.911335 19 8 0 -9.384340 1.269267 1.455109 20 8 0 -9.529865 1.197837 -0.793023 21 8 0 -4.255313 -2.346684 -1.671216 22 8 0 -4.204284 -0.573777 -0.288141 23 1 0 6.402069 0.447250 -1.358766 24 1 0 6.946903 1.607974 -0.156306 25 1 0 4.364351 -0.047864 0.015480 26 1 0 4.923884 1.053379 1.272009 27 1 0 7.104398 -0.221106 1.542339 28 1 0 6.526323 -1.385756 0.344499 29 1 0 4.294830 1.881265 -1.599674 30 1 0 4.480797 4.051903 -0.773458 31 1 0 4.648733 3.560875 0.760039 32 1 0 1.150576 1.090965 -0.411195 33 1 0 10.695011 -1.021244 -0.815701 34 1 0 11.101032 -2.155885 0.348063 35 1 0 9.092060 -3.585047 0.850674 36 1 0 7.808753 -2.662883 1.417020 37 1 0 -7.057434 0.209858 -1.136412 38 1 0 -6.461321 0.169421 0.521519 39 1 0 -8.988722 -1.247810 -0.459673 40 1 0 -6.787152 -2.291809 -1.306312 41 1 0 -6.334519 -2.348941 0.391296 42 1 0 -9.354849 -1.727676 1.767135 43 1 0 -8.181511 -0.738405 2.292005 44 1 0 -9.942630 2.063913 -0.615730 45 1 0 -3.279169 -0.614359 -0.591512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4417615 0.0319394 0.0305398 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1540.8087613325 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14216696 A.U. after 10 cycles Convg = 0.7150D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001196842 RMS 0.000198492 Step number 19 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00222 0.00232 0.00232 0.00242 Eigenvalues --- 0.00269 0.00321 0.00370 0.00429 0.00613 Eigenvalues --- 0.00992 0.01373 0.01451 0.01729 0.01881 Eigenvalues --- 0.02092 0.02402 0.02699 0.03170 0.03227 Eigenvalues --- 0.03417 0.03494 0.03599 0.03697 0.03732 Eigenvalues --- 0.03939 0.03958 0.03994 0.04031 0.04551 Eigenvalues --- 0.04609 0.04647 0.04711 0.04744 0.04766 Eigenvalues --- 0.04783 0.04879 0.05120 0.05280 0.05466 Eigenvalues --- 0.05786 0.05983 0.06353 0.06589 0.06645 Eigenvalues --- 0.08065 0.08292 0.08336 0.10129 0.11513 Eigenvalues --- 0.12016 0.12195 0.12255 0.13256 0.13525 Eigenvalues --- 0.14058 0.15525 0.15809 0.15942 0.15985 Eigenvalues --- 0.16010 0.16028 0.16054 0.16077 0.16163 Eigenvalues --- 0.16541 0.16834 0.17326 0.17776 0.19073 Eigenvalues --- 0.19249 0.19414 0.21899 0.21919 0.22085 Eigenvalues --- 0.22341 0.22865 0.24410 0.24818 0.24976 Eigenvalues --- 0.25061 0.25175 0.25603 0.26116 0.27158 Eigenvalues --- 0.27376 0.27553 0.27591 0.27694 0.28019 Eigenvalues --- 0.29508 0.34234 0.34259 0.34296 0.34303 Eigenvalues --- 0.34361 0.34370 0.34390 0.34399 0.34429 Eigenvalues --- 0.34449 0.34479 0.34537 0.35585 0.36419 Eigenvalues --- 0.36976 0.37667 0.38000 0.43987 0.43997 Eigenvalues --- 0.44020 0.44191 0.46825 0.50318 0.56357 Eigenvalues --- 0.61034 0.61116 0.61265 0.63476 0.65132 Eigenvalues --- 0.70855 0.76730 0.78526 0.80123 0.90626 Eigenvalues --- 0.91954 0.93895 0.95370 1.010381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.478 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.81187 -0.70273 -0.01668 -0.11056 0.00536 DIIS coeff's: 0.08116 0.00091 -0.06932 Cosine: 0.567 > 0.500 Length: 2.119 GDIIS step was calculated using 8 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.05181201 RMS(Int)= 0.00060338 Iteration 2 RMS(Cart)= 0.00116666 RMS(Int)= 0.00005205 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00005204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89367 0.00011 -0.00030 0.00023 -0.00006 2.89360 R2 2.89546 -0.00001 0.00014 -0.00001 0.00013 2.89559 R3 2.07565 0.00001 0.00003 0.00004 0.00008 2.07573 R4 2.06740 -0.00004 0.00009 -0.00013 -0.00004 2.06735 R5 2.92214 0.00008 0.00003 0.00056 0.00059 2.92273 R6 2.07373 -0.00004 0.00043 -0.00005 0.00037 2.07410 R7 2.07977 0.00003 -0.00020 0.00005 -0.00014 2.07962 R8 2.74290 0.00031 -0.00001 0.00006 0.00005 2.74295 R9 2.08774 -0.00017 -0.00024 -0.00023 -0.00047 2.08727 R10 2.09581 -0.00011 0.00026 -0.00010 0.00016 2.09598 R11 2.88919 0.00045 -0.00031 0.00023 -0.00009 2.88910 R12 2.75682 -0.00012 0.00129 0.00005 0.00134 2.75816 R13 2.07363 -0.00009 -0.00033 -0.00036 -0.00068 2.07295 R14 2.41978 -0.00070 -0.00047 -0.00039 -0.00087 2.41891 R15 2.29059 0.00045 0.00051 0.00021 0.00072 2.29131 R16 2.56651 -0.00052 -0.00045 -0.00077 -0.00121 2.56530 R17 1.92582 -0.00001 -0.00024 0.00009 -0.00015 1.92567 R18 1.92849 -0.00001 -0.00016 0.00014 -0.00002 1.92848 R19 2.64781 0.00029 0.00361 0.00116 0.00478 2.65258 R20 2.63794 0.00074 -0.00125 -0.00066 -0.00192 2.63603 R21 1.84219 0.00112 0.00016 0.00072 0.00089 1.84308 R22 10.57124 0.00006 0.06662 0.04686 0.11348 10.68472 R23 1.91805 -0.00047 0.00010 -0.00026 -0.00017 1.91789 R24 1.92157 -0.00081 0.00021 -0.00067 -0.00045 1.92111 R25 1.91502 0.00035 0.00080 -0.00008 0.00072 1.91574 R26 1.91121 0.00039 0.00093 0.00001 0.00094 1.91215 R27 2.92310 -0.00009 -0.00041 0.00044 0.00003 2.92313 R28 2.89666 0.00019 -0.00009 0.00110 0.00101 2.89767 R29 2.07033 0.00005 0.00041 0.00002 0.00042 2.07075 R30 2.07088 0.00004 -0.00017 0.00021 0.00004 2.07092 R31 2.88908 0.00051 -0.00000 0.00038 0.00038 2.88946 R32 2.75765 -0.00026 0.00060 -0.00038 0.00021 2.75786 R33 2.07283 -0.00004 -0.00010 -0.00010 -0.00020 2.07262 R34 2.85687 0.00004 0.00033 -0.00028 0.00005 2.85691 R35 2.06907 -0.00013 -0.00014 -0.00049 -0.00063 2.06844 R36 2.07453 -0.00002 0.00015 -0.00018 -0.00003 2.07449 R37 2.29033 -0.00013 0.00088 -0.00026 0.00063 2.29096 R38 2.55960 0.00007 -0.00114 -0.00083 -0.00197 2.55763 R39 1.92467 0.00013 -0.00039 0.00048 0.00009 1.92476 R40 1.92855 0.00002 -0.00039 0.00030 -0.00009 1.92846 R41 2.28770 0.00056 -0.00007 0.00022 0.00016 2.28786 R42 2.57129 -0.00031 0.00042 0.00000 0.00042 2.57172 R43 1.84371 0.00066 0.00058 0.00035 0.00093 1.84464 R44 10.59950 0.00009 0.06686 0.04684 0.11370 10.71320 R45 1.84141 0.00120 -0.00011 0.00075 0.00064 1.84205 A1 1.96764 -0.00008 -0.00044 0.00006 -0.00038 1.96726 A2 1.91674 0.00001 0.00029 0.00005 0.00034 1.91708 A3 1.91614 0.00003 -0.00111 -0.00032 -0.00143 1.91471 A4 1.89383 0.00005 0.00061 0.00004 0.00065 1.89447 A5 1.90572 0.00001 0.00014 -0.00011 0.00002 1.90575 A6 1.86056 -0.00001 0.00059 0.00030 0.00089 1.86145 A7 1.97179 0.00014 0.00003 -0.00016 -0.00013 1.97166 A8 1.92397 -0.00001 0.00058 0.00002 0.00060 1.92457 A9 1.92044 -0.00008 -0.00032 -0.00029 -0.00061 1.91983 A10 1.89622 -0.00005 0.00065 0.00009 0.00073 1.89695 A11 1.88750 -0.00002 -0.00109 0.00008 -0.00101 1.88650 A12 1.86015 0.00003 0.00014 0.00029 0.00043 1.86059 A13 1.92440 -0.00019 0.00059 -0.00058 0.00001 1.92440 A14 1.89744 0.00015 -0.00045 0.00074 0.00029 1.89773 A15 1.89651 0.00012 -0.00048 0.00092 0.00044 1.89695 A16 1.93368 -0.00004 -0.00079 -0.00072 -0.00150 1.93218 A17 1.95955 0.00000 0.00134 -0.00063 0.00071 1.96025 A18 1.84979 -0.00002 -0.00029 0.00038 0.00009 1.84988 A19 1.90985 -0.00014 -0.00182 -0.00160 -0.00344 1.90641 A20 1.93456 0.00007 -0.00026 -0.00037 -0.00069 1.93387 A21 1.88480 0.00003 0.00058 0.00096 0.00159 1.88639 A22 1.96514 -0.00006 -0.00063 -0.00146 -0.00219 1.96296 A23 1.87380 0.00010 0.00208 0.00181 0.00390 1.87771 A24 1.89292 -0.00000 0.00035 0.00085 0.00118 1.89411 A25 2.08237 -0.00028 0.00058 -0.00108 -0.00050 2.08187 A26 2.18558 -0.00012 -0.00044 -0.00024 -0.00071 2.18487 A27 1.96266 -0.00004 0.00042 -0.00003 0.00037 1.96302 A28 2.13479 0.00016 0.00004 0.00025 0.00027 2.13506 A29 1.91024 0.00005 -0.00075 0.00065 -0.00010 1.91014 A30 1.88952 0.00003 -0.00117 -0.00036 -0.00153 1.88799 A31 1.83387 -0.00007 0.00024 -0.00027 -0.00003 1.83384 A32 2.09371 0.00008 -0.00144 0.00019 -0.00125 2.09246 A33 2.23096 -0.00027 0.00193 -0.00104 0.00089 2.23185 A34 1.95851 0.00019 -0.00047 0.00084 0.00036 1.95888 A35 1.84988 0.00006 -0.00047 0.00026 -0.00016 1.84972 A36 2.32788 0.00001 0.00012 -0.00014 -0.00007 2.32781 A37 0.47873 -0.00006 0.00068 -0.00023 0.00045 0.47918 A38 1.92010 -0.00025 -0.00453 -0.00013 -0.00494 1.91516 A39 1.97579 0.00026 -0.00207 -0.00086 -0.00320 1.97259 A40 1.93871 0.00015 -0.00103 -0.00012 -0.00163 1.93708 A41 1.99333 -0.00007 -0.00034 0.00163 0.00127 1.99459 A42 2.00098 0.00007 -0.00005 0.00175 0.00168 2.00266 A43 1.95493 0.00005 -0.00136 0.00229 0.00089 1.95582 A44 1.94249 0.00004 -0.00117 0.00108 -0.00008 1.94241 A45 1.90592 -0.00001 0.00054 -0.00038 0.00016 1.90608 A46 1.89868 0.00001 -0.00106 0.00096 -0.00011 1.89857 A47 1.92935 0.00001 0.00137 -0.00110 0.00027 1.92962 A48 1.91707 -0.00006 -0.00042 -0.00028 -0.00071 1.91636 A49 1.86859 0.00001 0.00080 -0.00030 0.00049 1.86908 A50 1.90285 0.00003 0.00013 -0.00063 -0.00052 1.90233 A51 1.92762 -0.00010 -0.00139 0.00015 -0.00129 1.92633 A52 1.89068 0.00002 -0.00095 0.00090 -0.00001 1.89068 A53 1.96603 0.00001 0.00070 -0.00079 -0.00017 1.96586 A54 1.87715 0.00007 0.00195 0.00036 0.00232 1.87947 A55 1.89743 -0.00003 -0.00031 0.00009 -0.00023 1.89719 A56 2.01905 -0.00024 -0.00150 -0.00221 -0.00372 2.01533 A57 1.94290 0.00007 0.00048 0.00029 0.00078 1.94368 A58 1.89521 0.00000 -0.00162 -0.00082 -0.00246 1.89275 A59 1.86127 0.00009 0.00123 0.00050 0.00174 1.86301 A60 1.87794 0.00008 0.00027 0.00075 0.00098 1.87892 A61 1.86020 0.00002 0.00144 0.00186 0.00330 1.86351 A62 2.17889 -0.00004 -0.00115 0.00059 -0.00055 2.17834 A63 1.96132 -0.00041 0.00034 -0.00139 -0.00103 1.96029 A64 2.14264 0.00045 0.00078 0.00078 0.00158 2.14422 A65 1.91440 0.00002 -0.00059 0.00019 -0.00040 1.91401 A66 1.88821 0.00010 -0.00080 0.00031 -0.00050 1.88772 A67 1.83957 -0.00015 -0.00008 -0.00167 -0.00174 1.83783 A68 2.18733 -0.00018 0.00099 0.00078 0.00177 2.18910 A69 1.96752 0.00009 -0.00126 -0.00081 -0.00207 1.96545 A70 2.12785 0.00008 0.00023 0.00003 0.00025 2.12810 A71 1.85684 0.00015 0.00142 -0.00025 0.00117 1.85801 A72 2.28965 0.00001 -0.00021 0.00050 0.00027 2.28992 A73 1.84112 0.00002 -0.00043 0.00063 0.00022 1.84133 A74 0.44910 -0.00000 0.00019 -0.00020 -0.00003 0.44907 A75 2.65735 0.00006 -0.00072 0.00028 -0.00049 2.65687 A76 2.69799 -0.00000 -0.00010 0.00019 0.00005 2.69804 D1 3.09594 -0.00003 -0.00625 -0.00380 -0.01005 3.08590 D2 -1.06211 -0.00001 -0.00497 -0.00379 -0.00875 -1.07086 D3 0.98455 -0.00003 -0.00464 -0.00360 -0.00824 0.97632 D4 -1.07320 -0.00001 -0.00556 -0.00367 -0.00923 -1.08244 D5 1.05193 0.00001 -0.00428 -0.00366 -0.00794 1.04399 D6 3.09859 -0.00001 -0.00396 -0.00347 -0.00742 3.09117 D7 0.96711 -0.00000 -0.00532 -0.00347 -0.00879 0.95831 D8 3.09224 0.00001 -0.00404 -0.00346 -0.00750 3.08474 D9 -1.14429 -0.00001 -0.00372 -0.00326 -0.00698 -1.15127 D10 3.14007 0.00002 0.00434 -0.00064 0.00370 -3.13941 D11 -1.02012 -0.00006 0.00344 -0.00141 0.00203 -1.01809 D12 0.98557 0.00006 0.00261 -0.00008 0.00252 0.98810 D13 1.01304 0.00002 0.00383 -0.00077 0.00306 1.01610 D14 3.13603 -0.00005 0.00294 -0.00155 0.00139 3.13742 D15 -1.14146 0.00007 0.00210 -0.00022 0.00188 -1.13958 D16 -1.00841 0.00001 0.00272 -0.00108 0.00164 -1.00677 D17 1.11458 -0.00007 0.00182 -0.00186 -0.00003 1.11455 D18 3.12028 0.00005 0.00099 -0.00053 0.00046 3.12074 D19 2.99943 0.00009 0.00050 -0.00009 0.00038 2.99981 D20 -1.10622 -0.00004 -0.00198 -0.00334 -0.00530 -1.11152 D21 0.96500 0.00002 -0.00136 -0.00192 -0.00329 0.96171 D22 0.85874 0.00005 -0.00073 -0.00007 -0.00083 0.85792 D23 3.03628 -0.00007 -0.00321 -0.00332 -0.00651 3.02977 D24 -1.17569 -0.00001 -0.00259 -0.00190 -0.00450 -1.18018 D25 -1.15376 0.00006 -0.00066 -0.00051 -0.00119 -1.15495 D26 1.02377 -0.00007 -0.00314 -0.00375 -0.00687 1.01690 D27 3.09499 -0.00001 -0.00252 -0.00234 -0.00485 3.09014 D28 -2.88983 -0.00002 0.00493 -0.00008 0.00486 -2.88497 D29 1.29201 -0.00005 0.00563 -0.00016 0.00547 1.29748 D30 -0.77244 -0.00000 0.00565 0.00025 0.00590 -0.76654 D31 1.85628 -0.00005 -0.02973 -0.00591 -0.03559 1.82069 D32 -1.26645 -0.00005 -0.02724 -0.00453 -0.03175 -1.29819 D33 -0.30336 -0.00000 -0.02743 -0.00324 -0.03067 -0.33403 D34 2.85710 -0.00000 -0.02494 -0.00186 -0.02682 2.83028 D35 -2.38552 -0.00003 -0.02874 -0.00461 -0.03338 -2.41890 D36 0.77493 -0.00003 -0.02625 -0.00324 -0.02953 0.74540 D37 3.00536 0.00009 -0.02496 -0.01277 -0.03771 2.96765 D38 -1.28794 0.00004 -0.02569 -0.01294 -0.03861 -1.32656 D39 -1.13195 -0.00008 -0.02807 -0.01618 -0.04426 -1.17622 D40 0.85793 -0.00012 -0.02881 -0.01635 -0.04517 0.81277 D41 0.93905 0.00001 -0.02572 -0.01425 -0.03997 0.89908 D42 2.92894 -0.00004 -0.02645 -0.01442 -0.04087 2.88807 D43 3.01789 0.00001 -0.00094 -0.00056 -0.00150 3.01639 D44 -0.12641 -0.00001 0.00139 -0.00082 0.00057 -0.12584 D45 3.10430 -0.00005 -0.00553 -0.00383 -0.00938 3.09492 D46 3.13532 -0.00002 -0.00214 -0.00028 -0.00244 3.13289 D47 -0.01906 -0.00005 -0.00317 -0.00250 -0.00565 -0.02471 D48 0.01197 -0.00002 0.00022 0.00105 0.00129 0.01326 D49 0.17076 -0.00029 0.00536 -0.00101 0.00416 0.17492 D50 2.35126 -0.00009 -0.00241 -0.00191 -0.00414 2.34713 D51 -2.96852 -0.00028 0.00335 -0.00078 0.00239 -2.96613 D52 -0.78802 -0.00008 -0.00442 -0.00168 -0.00591 -0.79392 D53 2.52712 0.00012 -0.00507 0.00579 0.00073 2.52785 D54 0.23766 0.00006 -0.00256 -0.00100 -0.00357 0.23409 D55 -0.61701 0.00011 -0.00288 0.00554 0.00267 -0.61434 D56 -2.90647 0.00004 -0.00037 -0.00125 -0.00163 -2.90809 D57 3.09047 -0.00005 -0.00327 -0.00215 -0.00544 3.08503 D58 -0.00216 0.00000 0.00211 0.00349 0.00548 0.00332 D59 -0.05129 -0.00010 -0.01978 -0.02916 -0.04892 -0.10021 D60 0.01349 -0.00003 -0.01270 -0.02171 -0.03446 -0.02098 D61 -3.03992 -0.00009 -0.00397 0.00211 -0.00185 -3.04177 D62 1.07422 -0.00006 -0.00384 0.00344 -0.00042 1.07381 D63 -1.00203 0.00002 -0.00207 0.00269 0.00062 -1.00141 D64 -0.90511 -0.00006 -0.00265 0.00118 -0.00146 -0.90656 D65 -3.07415 -0.00003 -0.00252 0.00251 -0.00003 -3.07418 D66 1.13277 0.00005 -0.00075 0.00176 0.00101 1.13379 D67 1.12870 -0.00004 -0.00199 0.00115 -0.00084 1.12786 D68 -1.04035 -0.00001 -0.00186 0.00247 0.00059 -1.03975 D69 -3.11661 0.00007 -0.00009 0.00172 0.00163 -3.11497 D70 -3.05491 0.00004 0.00210 0.00536 0.00746 -3.04745 D71 1.10024 0.00005 0.00119 0.00614 0.00732 1.10756 D72 -0.94232 -0.00002 0.00013 0.00420 0.00435 -0.93797 D73 1.10707 0.00002 0.00127 0.00586 0.00712 1.11419 D74 -1.02097 0.00002 0.00035 0.00664 0.00699 -1.01398 D75 -3.06353 -0.00004 -0.00070 0.00471 0.00401 -3.05952 D76 -0.95112 0.00004 -0.00028 0.00708 0.00679 -0.94433 D77 -3.07916 0.00005 -0.00119 0.00785 0.00666 -3.07250 D78 1.16147 -0.00002 -0.00225 0.00592 0.00368 1.16515 D79 -1.81646 -0.00011 0.01791 -0.00736 0.01052 -1.80594 D80 1.29778 0.00008 0.01866 -0.00815 0.01049 1.30828 D81 0.32978 -0.00020 0.01655 -0.00816 0.00838 0.33816 D82 -2.83917 -0.00002 0.01730 -0.00895 0.00836 -2.83081 D83 2.42025 -0.00018 0.01780 -0.00829 0.00953 2.42978 D84 -0.74870 0.00000 0.01854 -0.00908 0.00950 -0.73920 D85 -2.92076 -0.00007 0.00355 -0.00443 -0.00089 -2.92165 D86 1.36433 0.00004 0.00438 -0.00272 0.00165 1.36598 D87 1.23009 -0.00005 0.00400 -0.00317 0.00084 1.23093 D88 -0.76800 0.00006 0.00483 -0.00146 0.00337 -0.76463 D89 -0.84861 -0.00013 0.00138 -0.00318 -0.00180 -0.85040 D90 -2.84670 -0.00002 0.00221 -0.00147 0.00074 -2.84596 D91 -2.57300 0.00012 0.03011 0.02483 0.05494 -2.51805 D92 0.60194 0.00013 0.03156 0.02486 0.05642 0.65836 D93 -0.40197 0.00012 0.03068 0.02407 0.05475 -0.34722 D94 2.77296 0.00013 0.03213 0.02410 0.05623 2.82919 D95 1.58832 0.00022 0.03304 0.02681 0.05985 1.64818 D96 -1.51993 0.00023 0.03450 0.02683 0.06133 -1.45859 D97 -3.09829 -0.00010 -0.00190 0.00011 -0.00176 -3.10004 D98 0.01661 0.00007 -0.00113 -0.00066 -0.00182 0.01479 D99 3.07804 -0.00007 -0.00131 -0.00039 -0.00172 3.07632 D100 3.10400 -0.00010 -0.00185 -0.00196 -0.00380 3.10020 D101 -0.03150 -0.00006 0.00006 -0.00038 -0.00033 -0.03183 D102 -0.00554 -0.00009 -0.00048 -0.00195 -0.00241 -0.00796 D103 0.07081 -0.00009 -0.01362 -0.02465 -0.03825 0.03256 D104 0.01316 -0.00003 -0.01241 -0.02118 -0.03362 -0.02046 D105 -3.09907 -0.00004 0.00146 0.00129 0.00270 -3.09637 D106 -0.00249 0.00000 0.00240 0.00401 0.00632 0.00383 Item Value Threshold Converged? Maximum Force 0.001197 0.002500 YES RMS Force 0.000198 0.001667 YES Maximum Displacement 0.232789 0.010000 NO RMS Displacement 0.051851 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531229 0.000000 3 C 1.532282 2.550412 0.000000 4 C 2.566134 1.546644 3.934271 0.000000 5 N 2.448494 3.820069 1.451508 5.013977 0.000000 6 C 3.887312 2.507397 5.055782 1.528846 6.294440 7 N 3.038549 2.475044 4.418974 1.459554 5.298369 8 C 3.635965 4.886414 2.358577 6.186405 1.280034 9 O 4.763965 3.364673 5.866211 2.437993 7.132255 10 O 4.370674 3.042811 5.412593 2.401418 6.660139 11 N 4.738772 6.113937 3.657119 7.297544 2.323692 12 N 4.348086 5.300705 2.855041 6.755028 2.403494 13 C 13.521620 12.109282 14.225358 11.582665 15.570493 14 C 14.971365 13.543370 15.630243 13.050704 16.991599 15 C 12.973624 11.620114 13.577450 11.234688 14.892228 16 C 15.646822 14.189076 16.394099 13.575233 17.767388 17 N 15.087412 13.646770 15.623889 13.295869 17.009655 18 C 11.546944 10.225335 12.175101 9.842259 13.467048 19 O 15.922199 14.432117 16.654398 13.826087 18.054230 20 O 16.046040 14.619790 16.880620 13.900695 18.219550 21 O 11.239552 10.010902 11.838011 9.683765 13.067152 22 O 10.730244 9.338971 11.412254 8.895115 12.748693 23 H 1.098430 2.166318 2.150600 2.828901 2.670162 24 H 1.093996 2.161281 2.155643 2.769549 2.674193 25 H 2.171124 1.097565 2.815754 2.164383 4.145644 26 H 2.169862 1.100488 2.770615 2.158727 4.113773 27 H 2.157526 2.771242 1.104534 4.195218 2.112009 28 H 2.160356 2.758774 1.109143 4.220514 2.135324 29 H 2.750677 2.156062 4.200395 1.096956 5.101777 30 H 3.895550 3.356145 5.344357 2.039329 6.143897 31 H 3.556698 2.787131 4.742626 2.025062 5.724044 32 H 5.260211 3.853420 6.228479 3.226035 7.528898 33 H 4.655150 6.131349 3.844013 7.157057 2.395945 34 H 5.532373 6.859022 4.339475 8.097074 3.084059 35 H 5.171138 6.120665 3.728710 7.563796 3.185808 36 H 4.007327 4.709354 2.509418 6.221990 2.615638 37 H 13.585633 12.196927 14.386144 11.551704 15.701430 38 H 12.946043 11.494023 13.653928 10.962331 15.028212 39 H 15.571915 14.181034 16.225281 13.694864 17.558164 40 H 13.621883 12.319346 14.223196 11.933492 15.498038 41 H 13.137433 11.774658 13.633725 11.513664 14.968883 42 H 16.077072 14.639286 16.587647 14.307087 17.973150 43 H 14.875957 13.403890 15.417435 13.043039 16.826843 44 H 16.506881 15.067130 17.383161 14.289083 18.727779 45 H 9.826905 8.462547 10.524999 8.026737 11.842405 6 7 8 9 10 6 C 0.000000 7 N 2.484614 0.000000 8 C 7.381956 6.541858 0.000000 9 O 1.212508 2.834384 8.219937 0.000000 10 O 1.357497 3.660980 7.646003 2.252440 0.000000 11 N 8.581448 7.554044 1.403686 9.448880 8.842386 12 N 7.753081 7.256143 1.394925 8.543129 7.915907 13 C 10.134791 12.529419 16.295114 9.885083 9.276779 14 C 11.586440 13.975795 17.686822 11.282660 10.760491 15 C 9.856505 12.313738 15.535089 9.767992 8.860377 16 C 12.081114 14.378635 18.532707 11.659789 11.372749 17 N 11.830328 14.241776 17.635210 11.501655 11.029248 18 C 8.509028 10.968371 14.125941 8.522102 7.450427 19 O 12.308535 14.551762 18.828666 11.780933 11.707748 20 O 12.434274 14.685080 19.028155 12.052313 11.704169 21 O 8.460838 10.896902 13.683570 8.644978 7.285628 22 O 7.488700 9.939496 13.471306 7.376980 6.547932 23 H 4.168373 3.453451 3.805055 5.198270 4.423845 24 H 4.215135 2.674047 3.939563 4.932137 4.951873 25 H 2.640162 3.406214 5.043035 3.612770 2.668349 26 H 2.771115 2.691938 5.097019 3.271296 3.514778 27 H 5.181450 4.512262 2.789778 5.799289 5.691700 28 H 5.122471 5.006457 2.625368 6.006487 5.213831 29 H 2.134014 2.085893 6.275463 3.190298 2.529748 30 H 2.748548 1.019020 7.407660 2.973931 3.868891 31 H 2.575334 1.020507 6.916461 2.513310 3.898816 32 H 1.876988 4.344805 8.480679 2.276253 0.975315 33 H 8.536742 7.269931 1.990541 9.398828 8.880158 34 H 9.355416 8.292629 2.029761 10.163307 9.659441 35 H 8.533448 8.144936 2.033861 9.373896 8.580747 36 H 7.078157 6.842435 2.037469 7.843193 7.187442 37 H 10.123045 12.463353 16.479636 9.891825 9.265603 38 H 9.478936 11.847110 15.776919 9.132950 8.719480 39 H 12.263482 14.670900 18.230486 12.038673 11.361429 40 H 10.603299 13.053282 16.116809 10.594893 9.539211 41 H 10.136157 12.611572 15.549415 10.027382 9.160823 42 H 12.842761 15.253637 18.576192 12.507851 12.039926 43 H 11.553401 13.918892 17.474872 11.131816 10.850076 44 H 12.813745 14.994372 19.572608 12.360383 12.163368 45 H 6.659878 9.119564 12.573925 6.648269 5.654109 11 12 13 14 15 11 N 0.000000 12 N 2.323368 0.000000 13 C 17.557353 16.105278 0.000000 14 C 18.964585 17.439825 1.546855 0.000000 15 C 16.771859 15.283701 1.533380 2.542949 0.000000 16 C 19.821605 18.349426 2.504086 1.529038 3.874163 17 N 18.941441 17.280989 2.468652 1.459399 2.978236 18 C 15.343842 13.923607 2.575005 3.923423 1.511813 19 O 20.146626 18.625753 3.351388 2.433935 4.731498 20 O 20.281992 18.925224 3.039880 2.396115 4.377406 21 O 14.847847 13.491342 3.655305 4.925551 2.423476 22 O 14.729386 13.306519 2.829059 4.287760 2.391596 23 H 4.725087 4.643776 13.562448 15.044351 12.964656 24 H 4.888962 4.827832 14.176143 15.627463 13.717287 25 H 6.309059 5.259250 11.463802 12.893867 10.869549 26 H 6.393691 5.354477 12.198986 13.581594 11.765677 27 H 4.120169 2.994095 14.314949 15.677551 13.720048 28 H 3.954010 2.708130 13.676452 15.065022 12.936260 29 H 7.270726 6.953916 11.688997 13.194115 11.290415 30 H 8.349015 8.186201 12.424692 13.881249 12.292332 31 H 8.000272 7.508692 12.395666 13.795840 12.247207 32 H 9.714139 8.659321 8.373178 9.843825 8.015322 33 H 1.014901 3.190736 17.810612 19.246874 17.078941 34 H 1.016608 2.504688 18.296617 19.679230 17.505457 35 H 2.463621 1.013768 16.545463 17.867063 15.649574 36 H 3.221283 1.011869 15.175321 16.492040 14.356168 37 H 17.712030 16.377923 1.095796 2.170019 2.175350 38 H 17.068482 15.588676 1.095884 2.164535 2.165781 39 H 19.479431 17.982767 2.159325 1.096785 2.741663 40 H 17.315226 15.871639 2.184539 2.832406 1.094570 41 H 16.809646 15.203490 2.149799 2.711431 1.097775 42 H 19.882511 18.190901 3.349012 2.041489 3.818652 43 H 18.806221 17.122315 2.799003 2.024726 3.523126 44 H 20.833327 19.501017 3.853847 3.226450 5.268954 45 H 13.816008 12.444698 3.766877 5.246638 3.209577 16 17 18 19 20 16 C 0.000000 17 N 2.487058 0.000000 18 C 5.078507 4.343686 0.000000 19 O 1.212322 2.831838 5.867150 0.000000 20 O 1.353439 3.657545 5.472877 2.254294 0.000000 21 O 6.130193 5.354213 1.210683 6.995161 6.398901 22 O 5.185214 4.642629 1.360895 5.761985 5.672717 23 H 15.749062 15.235400 11.498885 16.101897 16.075048 24 H 16.222531 15.772073 12.304743 16.454865 16.600597 25 H 13.631383 12.967981 9.459299 13.926488 14.082134 26 H 14.193960 13.596640 10.434572 14.349515 14.704779 27 H 16.408326 15.597270 12.368903 16.591540 16.962274 28 H 15.909540 15.022483 11.536536 16.210761 16.418103 29 H 13.745677 13.526969 9.852174 14.082525 13.983700 30 H 14.205830 14.242639 10.961058 14.391717 14.430239 31 H 14.153715 13.997063 10.962390 14.245449 14.525332 32 H 10.433946 10.105602 6.644998 10.746679 10.794857 33 H 20.051234 19.288070 15.630529 20.378036 20.462426 34 H 20.544901 19.600546 16.099580 20.838503 21.047949 35 H 18.836046 17.691077 14.293531 19.151038 19.411240 36 H 17.407757 16.307015 13.016141 17.672185 18.010217 37 H 2.664782 3.406139 2.876984 3.636184 2.691703 38 H 2.761931 2.703221 2.793291 3.251713 3.498668 39 H 2.135375 2.087876 4.192665 3.190956 2.524270 40 H 4.191513 3.410960 2.106434 5.203050 4.472192 41 H 4.155163 2.562529 2.120693 4.843618 4.916853 42 H 2.779250 1.018537 5.249791 3.017318 3.886362 43 H 2.560148 1.020495 4.704954 2.482601 3.881298 44 H 1.879673 4.348957 6.298636 2.289188 0.976144 45 H 6.126468 5.598017 1.873835 6.699920 6.543962 21 22 23 24 25 21 O 0.000000 22 O 2.249584 0.000000 23 H 11.095326 10.768214 0.000000 24 H 12.052178 11.423537 1.758446 0.000000 25 H 9.179279 8.655482 2.505167 3.072161 0.000000 26 H 10.325357 9.471328 3.077575 2.538649 1.762389 27 H 12.124917 11.534982 3.059180 2.501325 3.146295 28 H 11.143904 10.855380 2.505586 3.064681 2.569846 29 H 9.585680 9.002023 2.565728 3.023066 2.520891 30 H 10.909663 9.925014 4.116869 3.504131 4.176889 31 H 10.992882 9.858583 4.184471 3.185060 3.706551 32 H 6.586827 5.669180 5.377177 5.824145 3.444179 33 H 15.143591 14.983297 4.568243 4.620173 6.459173 34 H 15.624964 15.474216 5.635485 5.626550 7.069677 35 H 13.797562 13.758113 5.323666 5.708294 5.967120 36 H 12.614380 12.389456 4.397656 4.633897 4.550340 37 H 3.804445 3.119983 13.567029 14.205977 11.589645 38 H 3.988318 2.510886 13.060134 13.559690 10.901498 39 H 5.003208 4.843556 15.582502 16.261933 13.489272 40 H 2.553934 3.272204 13.541174 14.394149 11.533208 41 H 2.951580 2.825883 13.189673 13.908585 10.994005 42 H 6.190488 5.639373 16.227553 16.769704 13.950279 43 H 5.811793 4.712463 15.089621 15.516602 12.779648 44 H 7.255541 6.362372 16.560944 17.011345 14.585872 45 H 2.263460 0.974773 9.831419 10.536819 7.761070 26 27 28 29 30 26 H 0.000000 27 H 2.534401 0.000000 28 H 3.057652 1.767809 0.000000 29 H 3.054191 4.709400 4.417707 0.000000 30 H 3.658983 5.506948 5.908671 2.317748 0.000000 31 H 2.592890 4.598966 5.331069 2.914775 1.618836 32 H 4.141552 6.412677 5.982904 3.451481 4.481476 33 H 6.470280 4.364851 4.340326 7.070286 7.993534 34 H 7.016251 4.597328 4.637392 8.150977 9.119931 35 H 6.245927 3.971849 3.414684 7.680034 9.052739 36 H 4.702095 2.548705 2.100349 6.493903 7.796215 37 H 12.354782 14.530668 13.876398 11.584274 12.274921 38 H 11.509918 13.678794 13.152748 11.152454 11.757248 39 H 14.281132 16.328429 15.620619 13.769011 14.565811 40 H 12.533430 14.428011 13.546199 11.909068 13.013000 41 H 11.847047 13.716880 12.955517 11.642547 12.669396 42 H 14.577931 16.551516 15.970011 14.540390 15.257832 43 H 13.282819 15.327701 14.863540 13.346355 13.925044 44 H 15.123859 17.437977 16.969059 14.396645 14.699573 45 H 8.651563 10.691741 9.966553 8.094016 9.122258 31 32 33 34 35 31 H 0.000000 32 H 4.417240 0.000000 33 H 7.774922 9.788782 0.000000 34 H 8.658569 10.504487 1.674083 0.000000 35 H 8.441884 9.317508 3.452898 2.518773 0.000000 36 H 7.035334 7.875060 4.001041 3.500114 1.679926 37 H 12.382302 8.385229 17.910204 18.490274 16.831760 38 H 11.645003 7.781204 17.313484 17.786631 16.077584 39 H 14.548606 10.476408 19.768791 20.211282 18.365848 40 H 13.049301 8.741166 17.625063 18.067257 16.188745 41 H 12.492110 8.311498 17.173377 17.497703 15.550177 42 H 14.999739 11.118514 20.246804 20.530366 18.582985 43 H 13.608532 9.903602 19.142994 19.444479 17.577461 44 H 14.802075 11.247300 20.985457 21.598655 20.022031 45 H 9.093098 4.809706 14.057007 14.577511 12.895399 36 37 38 39 40 36 H 0.000000 37 H 15.475936 0.000000 38 H 14.649321 1.762826 0.000000 39 H 17.045853 2.513098 3.059116 0.000000 40 H 14.962379 2.520823 3.082968 2.584127 0.000000 41 H 14.251827 3.065873 2.524169 2.991898 1.759725 42 H 17.212182 4.178764 3.675809 2.307266 4.050311 43 H 16.140874 3.730077 2.628880 2.912030 4.164214 44 H 18.589558 3.474721 4.129016 3.448962 5.426880 45 H 11.544452 3.937062 3.457919 5.754125 3.960229 41 42 43 44 45 41 H 0.000000 42 H 3.370672 0.000000 43 H 3.097721 1.620916 0.000000 44 H 5.787465 4.513550 4.404641 0.000000 45 H 3.627427 6.590143 5.660841 7.214939 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.418644 0.660435 -0.293550 2 6 0 4.975431 0.857185 0.178769 3 6 0 7.145614 -0.450048 0.472108 4 6 0 4.261036 2.028381 -0.535407 5 7 0 8.505909 -0.588891 -0.014920 6 6 0 2.780422 2.022490 -0.154460 7 7 0 4.911442 3.297977 -0.226546 8 6 0 9.177325 -1.634439 0.292514 9 8 0 2.256787 2.788486 0.626074 10 8 0 2.089878 1.029748 -0.771234 11 7 0 10.434667 -1.855021 -0.291240 12 7 0 8.821214 -2.650978 1.178882 13 6 0 -7.061711 -0.393868 -0.241726 14 6 0 -8.482432 -0.656539 0.310827 15 6 0 -6.334468 -1.707010 -0.554823 16 6 0 -9.209550 0.679154 0.469513 17 7 0 -8.410881 -1.408895 1.559301 18 6 0 -4.890922 -1.565111 -0.980992 19 8 0 -9.388457 1.248633 1.524696 20 8 0 -9.613087 1.188824 -0.717581 21 8 0 -4.330629 -2.255648 -1.802566 22 8 0 -4.239524 -0.581138 -0.303118 23 1 0 6.430198 0.412328 -1.363530 24 1 0 6.973883 1.596523 -0.182760 25 1 0 4.394287 -0.059874 0.017757 26 1 0 4.957331 1.054971 1.261187 27 1 0 7.139578 -0.201438 1.548283 28 1 0 6.564621 -1.389559 0.372297 29 1 0 4.325609 1.857793 -1.617092 30 1 0 4.534704 4.027698 -0.829851 31 1 0 4.643310 3.571120 0.719463 32 1 0 1.177481 1.085969 -0.431217 33 1 0 10.729142 -1.024459 -0.794704 34 1 0 11.140503 -2.142300 0.381633 35 1 0 9.134853 -3.574378 0.901958 36 1 0 7.848686 -2.647855 1.458269 37 1 0 -7.133759 0.229734 -1.139890 38 1 0 -6.493886 0.176771 0.501851 39 1 0 -9.034927 -1.251086 -0.426873 40 1 0 -6.843492 -2.265782 -1.346500 41 1 0 -6.356055 -2.338608 0.342800 42 1 0 -9.336853 -1.755260 1.804298 43 1 0 -8.159098 -0.761410 2.306817 44 1 0 -10.028024 2.050440 -0.521872 45 1 0 -3.320630 -0.605699 -0.627482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4423159 0.0316041 0.0302929 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1539.0529935261 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14223711 A.U. after 11 cycles Convg = 0.7154D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001124658 RMS 0.000180284 Step number 20 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 2.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00184 0.00231 0.00232 0.00237 Eigenvalues --- 0.00269 0.00323 0.00381 0.00453 0.00578 Eigenvalues --- 0.00942 0.01373 0.01449 0.01710 0.01862 Eigenvalues --- 0.02077 0.02414 0.02699 0.03143 0.03249 Eigenvalues --- 0.03422 0.03493 0.03593 0.03703 0.03737 Eigenvalues --- 0.03933 0.03978 0.03985 0.04045 0.04610 Eigenvalues --- 0.04618 0.04650 0.04711 0.04743 0.04756 Eigenvalues --- 0.04799 0.04893 0.05125 0.05301 0.05521 Eigenvalues --- 0.05908 0.06139 0.06433 0.06624 0.06694 Eigenvalues --- 0.08064 0.08293 0.08335 0.10085 0.11486 Eigenvalues --- 0.12013 0.12189 0.12248 0.13233 0.13521 Eigenvalues --- 0.14081 0.15506 0.15806 0.15976 0.15996 Eigenvalues --- 0.16013 0.16027 0.16040 0.16112 0.16234 Eigenvalues --- 0.16575 0.16793 0.17315 0.17784 0.19045 Eigenvalues --- 0.19236 0.19390 0.21879 0.21929 0.22044 Eigenvalues --- 0.22289 0.23218 0.24461 0.24832 0.24972 Eigenvalues --- 0.25070 0.25451 0.25596 0.26133 0.27160 Eigenvalues --- 0.27370 0.27518 0.27562 0.27760 0.28089 Eigenvalues --- 0.29477 0.34233 0.34257 0.34289 0.34297 Eigenvalues --- 0.34344 0.34367 0.34394 0.34400 0.34426 Eigenvalues --- 0.34446 0.34478 0.34579 0.35594 0.36342 Eigenvalues --- 0.36512 0.37697 0.38101 0.43987 0.43997 Eigenvalues --- 0.44015 0.44254 0.46845 0.50334 0.57721 Eigenvalues --- 0.60218 0.61135 0.61180 0.63500 0.68818 Eigenvalues --- 0.71731 0.76400 0.77964 0.79134 0.91475 Eigenvalues --- 0.92025 0.93894 0.95731 1.014141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.406 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.54331 -0.53551 0.00637 -0.16488 0.06774 DIIS coeff's: 0.18123 -0.08931 -0.04364 0.03469 Cosine: 0.970 > 0.500 Length: 1.244 GDIIS step was calculated using 9 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.02756512 RMS(Int)= 0.00018999 Iteration 2 RMS(Cart)= 0.00035683 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89360 0.00011 0.00015 0.00009 0.00024 2.89385 R2 2.89559 -0.00008 -0.00012 -0.00012 -0.00024 2.89536 R3 2.07573 -0.00000 -0.00000 0.00001 0.00001 2.07574 R4 2.06735 -0.00002 -0.00002 0.00001 -0.00001 2.06735 R5 2.92273 0.00005 -0.00010 0.00013 0.00002 2.92276 R6 2.07410 -0.00003 0.00011 -0.00000 0.00010 2.07420 R7 2.07962 -0.00001 0.00002 -0.00018 -0.00015 2.07947 R8 2.74295 0.00041 0.00059 0.00056 0.00115 2.74411 R9 2.08727 -0.00006 -0.00041 0.00007 -0.00034 2.08693 R10 2.09598 -0.00017 -0.00009 -0.00015 -0.00024 2.09573 R11 2.88910 0.00028 0.00089 0.00008 0.00098 2.89008 R12 2.75816 -0.00015 0.00062 0.00036 0.00098 2.75914 R13 2.07295 -0.00008 -0.00017 -0.00019 -0.00036 2.07258 R14 2.41891 -0.00016 -0.00092 0.00061 -0.00031 2.41860 R15 2.29131 0.00002 0.00066 -0.00017 0.00049 2.29180 R16 2.56530 -0.00027 -0.00111 -0.00044 -0.00155 2.56375 R17 1.92567 0.00007 -0.00011 0.00013 0.00002 1.92569 R18 1.92848 0.00008 -0.00002 0.00016 0.00014 1.92862 R19 2.65258 -0.00099 0.00306 -0.00026 0.00280 2.65538 R20 2.63603 0.00112 -0.00044 -0.00008 -0.00052 2.63551 R21 1.84308 0.00076 0.00109 0.00030 0.00138 1.84446 R22 10.68472 0.00006 0.03585 0.04509 0.08094 10.76566 R23 1.91789 -0.00025 -0.00052 0.00019 -0.00033 1.91756 R24 1.92111 -0.00045 -0.00099 0.00023 -0.00077 1.92034 R25 1.91574 -0.00003 0.00075 -0.00040 0.00035 1.91609 R26 1.91215 -0.00010 0.00093 -0.00054 0.00040 1.91255 R27 2.92313 -0.00000 -0.00020 -0.00058 -0.00077 2.92236 R28 2.89767 0.00014 0.00054 0.00046 0.00100 2.89867 R29 2.07075 -0.00005 0.00015 -0.00011 0.00003 2.07079 R30 2.07092 0.00002 0.00017 -0.00009 0.00009 2.07101 R31 2.88946 0.00042 0.00116 0.00059 0.00176 2.89122 R32 2.75786 -0.00021 -0.00021 0.00013 -0.00008 2.75779 R33 2.07262 -0.00005 0.00005 -0.00001 0.00004 2.07267 R34 2.85691 -0.00014 0.00026 -0.00028 -0.00002 2.85689 R35 2.06844 -0.00007 -0.00033 -0.00017 -0.00050 2.06794 R36 2.07449 -0.00003 -0.00010 -0.00002 -0.00013 2.07437 R37 2.29096 -0.00063 0.00028 -0.00037 -0.00009 2.29087 R38 2.55763 0.00067 -0.00111 0.00004 -0.00107 2.55656 R39 1.92476 0.00017 0.00006 0.00030 0.00035 1.92511 R40 1.92846 0.00014 -0.00013 0.00027 0.00014 1.92859 R41 2.28786 0.00039 0.00039 -0.00002 0.00037 2.28823 R42 2.57172 -0.00040 -0.00027 -0.00011 -0.00038 2.57134 R43 1.84464 0.00024 0.00091 0.00005 0.00096 1.84560 R44 10.71320 0.00008 0.03579 0.04484 0.08063 10.79383 R45 1.84205 0.00086 0.00103 0.00026 0.00129 1.84334 A1 1.96726 0.00008 -0.00027 0.00051 0.00025 1.96750 A2 1.91708 -0.00002 0.00006 0.00014 0.00020 1.91728 A3 1.91471 0.00001 -0.00034 -0.00022 -0.00056 1.91415 A4 1.89447 -0.00004 0.00032 -0.00044 -0.00012 1.89435 A5 1.90575 -0.00004 -0.00001 -0.00020 -0.00021 1.90553 A6 1.86145 0.00001 0.00029 0.00018 0.00046 1.86191 A7 1.97166 -0.00004 0.00005 -0.00058 -0.00053 1.97114 A8 1.92457 -0.00000 0.00027 -0.00017 0.00009 1.92466 A9 1.91983 0.00002 -0.00051 0.00042 -0.00009 1.91974 A10 1.89695 -0.00000 0.00031 0.00042 0.00073 1.89768 A11 1.88650 0.00002 -0.00019 -0.00038 -0.00058 1.88592 A12 1.86059 0.00001 0.00007 0.00034 0.00042 1.86100 A13 1.92440 -0.00020 -0.00046 0.00001 -0.00045 1.92395 A14 1.89773 0.00006 0.00071 -0.00032 0.00040 1.89812 A15 1.89695 0.00011 0.00030 -0.00000 0.00031 1.89725 A16 1.93218 0.00009 -0.00058 0.00026 -0.00032 1.93186 A17 1.96025 -0.00006 -0.00028 -0.00010 -0.00037 1.95988 A18 1.84988 0.00000 0.00038 0.00014 0.00052 1.85040 A19 1.90641 -0.00011 -0.00012 -0.00040 -0.00053 1.90589 A20 1.93387 0.00003 -0.00017 0.00007 -0.00010 1.93377 A21 1.88639 0.00001 0.00048 0.00024 0.00073 1.88712 A22 1.96296 0.00005 -0.00133 0.00013 -0.00120 1.96176 A23 1.87771 -0.00001 0.00082 -0.00018 0.00064 1.87834 A24 1.89411 0.00002 0.00042 0.00014 0.00056 1.89467 A25 2.08187 0.00005 -0.00080 0.00123 0.00043 2.08230 A26 2.18487 -0.00026 -0.00055 -0.00130 -0.00186 2.18301 A27 1.96302 0.00004 0.00029 0.00092 0.00120 1.96423 A28 2.13506 0.00021 0.00028 0.00039 0.00065 2.13571 A29 1.91014 0.00005 -0.00036 0.00035 -0.00001 1.91013 A30 1.88799 0.00002 -0.00062 -0.00001 -0.00063 1.88736 A31 1.83384 0.00002 -0.00058 0.00139 0.00080 1.83464 A32 2.09246 0.00024 -0.00049 0.00023 -0.00026 2.09219 A33 2.23185 -0.00021 0.00020 0.00057 0.00077 2.23262 A34 1.95888 -0.00003 0.00029 -0.00080 -0.00051 1.95837 A35 1.84972 0.00014 0.00008 0.00053 0.00061 1.85033 A36 2.32781 0.00006 -0.00011 0.00007 -0.00004 2.32776 A37 0.47918 -0.00007 -0.00007 -0.00032 -0.00041 0.47877 A38 1.91516 0.00011 -0.00421 0.00168 -0.00254 1.91262 A39 1.97259 0.00037 -0.00140 0.00171 0.00030 1.97288 A40 1.93708 0.00001 -0.00049 0.00061 0.00008 1.93716 A41 1.99459 -0.00011 -0.00023 0.00136 0.00114 1.99574 A42 2.00266 -0.00001 0.00067 0.00114 0.00183 2.00449 A43 1.95582 0.00008 0.00013 0.00164 0.00180 1.95762 A44 1.94241 0.00024 0.00044 0.00010 0.00054 1.94295 A45 1.90608 -0.00009 0.00017 -0.00017 0.00000 1.90608 A46 1.89857 -0.00004 -0.00000 0.00001 0.00001 1.89858 A47 1.92962 -0.00008 -0.00014 0.00005 -0.00009 1.92953 A48 1.91636 -0.00010 -0.00046 -0.00040 -0.00086 1.91549 A49 1.86908 0.00006 -0.00003 0.00042 0.00040 1.86948 A50 1.90233 -0.00003 0.00151 0.00035 0.00186 1.90420 A51 1.92633 0.00004 -0.00082 0.00025 -0.00058 1.92576 A52 1.89068 0.00001 -0.00039 0.00019 -0.00020 1.89048 A53 1.96586 -0.00002 0.00001 0.00055 0.00055 1.96642 A54 1.87947 0.00001 0.00066 -0.00100 -0.00034 1.87912 A55 1.89719 -0.00001 -0.00096 -0.00038 -0.00134 1.89585 A56 2.01533 -0.00035 -0.00185 -0.00228 -0.00413 2.01120 A57 1.94368 0.00005 0.00035 -0.00035 0.00000 1.94368 A58 1.89275 0.00007 -0.00070 -0.00012 -0.00082 1.89194 A59 1.86301 0.00010 0.00077 0.00005 0.00082 1.86383 A60 1.87892 0.00012 0.00031 0.00104 0.00134 1.88027 A61 1.86351 0.00004 0.00138 0.00204 0.00342 1.86693 A62 2.17834 -0.00005 -0.00007 -0.00057 -0.00063 2.17771 A63 1.96029 -0.00008 -0.00101 0.00092 -0.00009 1.96019 A64 2.14422 0.00012 0.00114 -0.00033 0.00081 2.14504 A65 1.91401 0.00001 -0.00059 -0.00010 -0.00069 1.91331 A66 1.88772 0.00006 -0.00008 0.00029 0.00021 1.88792 A67 1.83783 -0.00002 -0.00209 0.00058 -0.00150 1.83633 A68 2.18910 -0.00005 0.00010 0.00100 0.00111 2.19021 A69 1.96545 -0.00000 -0.00051 -0.00090 -0.00141 1.96404 A70 2.12810 0.00005 0.00039 -0.00001 0.00038 2.12848 A71 1.85801 0.00009 0.00114 0.00012 0.00126 1.85927 A72 2.28992 0.00005 0.00013 0.00017 0.00029 2.29021 A73 1.84133 0.00005 0.00016 0.00027 0.00044 1.84177 A74 0.44907 0.00000 -0.00006 -0.00013 -0.00021 0.44885 A75 2.65687 0.00009 0.00007 0.00035 0.00039 2.65726 A76 2.69804 -0.00002 0.00003 0.00004 0.00003 2.69807 D1 3.08590 0.00003 -0.00220 -0.00035 -0.00256 3.08334 D2 -1.07086 -0.00000 -0.00157 -0.00034 -0.00191 -1.07277 D3 0.97632 0.00002 -0.00163 0.00023 -0.00140 0.97492 D4 -1.08244 0.00002 -0.00194 -0.00046 -0.00240 -1.08484 D5 1.04399 -0.00002 -0.00131 -0.00045 -0.00176 1.04224 D6 3.09117 0.00000 -0.00137 0.00012 -0.00124 3.08992 D7 0.95831 0.00003 -0.00176 -0.00029 -0.00205 0.95626 D8 3.08474 -0.00001 -0.00113 -0.00028 -0.00141 3.08334 D9 -1.15127 0.00001 -0.00119 0.00029 -0.00090 -1.15216 D10 -3.13941 -0.00007 0.00187 -0.00192 -0.00005 -3.13946 D11 -1.01809 -0.00004 0.00132 -0.00179 -0.00047 -1.01856 D12 0.98810 0.00005 0.00231 -0.00180 0.00051 0.98861 D13 1.01610 -0.00006 0.00175 -0.00213 -0.00038 1.01572 D14 3.13742 -0.00004 0.00120 -0.00200 -0.00081 3.13662 D15 -1.13958 0.00006 0.00219 -0.00201 0.00018 -1.13940 D16 -1.00677 -0.00004 0.00125 -0.00199 -0.00075 -1.00752 D17 1.11455 -0.00001 0.00069 -0.00187 -0.00117 1.11338 D18 3.12074 0.00008 0.00169 -0.00187 -0.00019 3.12055 D19 2.99981 -0.00004 0.00008 0.00221 0.00229 3.00210 D20 -1.11152 -0.00003 -0.00181 0.00214 0.00034 -1.11118 D21 0.96171 0.00002 -0.00109 0.00250 0.00141 0.96313 D22 0.85792 -0.00001 -0.00052 0.00251 0.00200 0.85991 D23 3.02977 0.00000 -0.00240 0.00245 0.00005 3.02982 D24 -1.18018 0.00005 -0.00169 0.00281 0.00112 -1.17906 D25 -1.15495 -0.00003 -0.00066 0.00209 0.00143 -1.15352 D26 1.01690 -0.00001 -0.00255 0.00203 -0.00052 1.01638 D27 3.09014 0.00004 -0.00183 0.00239 0.00055 3.09069 D28 -2.88497 -0.00001 -0.00111 -0.00170 -0.00282 -2.88779 D29 1.29748 -0.00001 -0.00132 -0.00148 -0.00280 1.29467 D30 -0.76654 -0.00004 -0.00123 -0.00177 -0.00300 -0.76954 D31 1.82069 0.00004 -0.00394 -0.00107 -0.00502 1.81567 D32 -1.29819 0.00004 -0.00302 -0.00172 -0.00474 -1.30294 D33 -0.33403 0.00004 -0.00272 -0.00096 -0.00369 -0.33772 D34 2.83028 0.00004 -0.00180 -0.00161 -0.00341 2.82686 D35 -2.41890 -0.00001 -0.00298 -0.00110 -0.00408 -2.42298 D36 0.74540 -0.00001 -0.00206 -0.00175 -0.00381 0.74159 D37 2.96765 0.00006 -0.00881 -0.00594 -0.01475 2.95290 D38 -1.32656 0.00012 -0.01001 -0.00413 -0.01414 -1.34070 D39 -1.17622 -0.00002 -0.01004 -0.00632 -0.01636 -1.19257 D40 0.81277 0.00004 -0.01124 -0.00451 -0.01575 0.79702 D41 0.89908 0.00001 -0.00956 -0.00637 -0.01593 0.88316 D42 2.88807 0.00007 -0.01076 -0.00456 -0.01532 2.87275 D43 3.01639 0.00009 0.00025 -0.00020 0.00006 3.01644 D44 -0.12584 -0.00001 0.00090 -0.00121 -0.00031 -0.12615 D45 3.09492 0.00005 -0.00074 -0.00113 -0.00186 3.09306 D46 3.13289 0.00004 0.00078 0.00141 0.00218 3.13507 D47 -0.02471 0.00006 0.00017 -0.00173 -0.00155 -0.02626 D48 0.01326 0.00005 0.00169 0.00081 0.00249 0.01575 D49 0.17492 -0.00044 -0.00394 -0.00346 -0.00741 0.16751 D50 2.34713 -0.00007 -0.00888 -0.00015 -0.00902 2.33811 D51 -2.96613 -0.00036 -0.00448 -0.00260 -0.00709 -2.97322 D52 -0.79392 0.00002 -0.00943 0.00072 -0.00870 -0.80263 D53 2.52785 0.00015 0.00179 0.00553 0.00731 2.53516 D54 0.23409 0.00014 0.00103 0.00056 0.00160 0.23569 D55 -0.61434 0.00006 0.00239 0.00458 0.00696 -0.60737 D56 -2.90809 0.00005 0.00163 -0.00039 0.00125 -2.90684 D57 3.08503 0.00001 0.00007 -0.00098 -0.00093 3.08410 D58 0.00332 0.00001 0.00246 0.00305 0.00549 0.00882 D59 -0.10021 -0.00003 -0.01886 -0.02470 -0.04356 -0.14377 D60 -0.02098 -0.00003 -0.01570 -0.01936 -0.03506 -0.05604 D61 -3.04177 -0.00001 -0.00081 -0.00427 -0.00508 -3.04685 D62 1.07381 0.00001 -0.00130 -0.00537 -0.00667 1.06714 D63 -1.00141 -0.00001 0.00059 -0.00517 -0.00458 -1.00599 D64 -0.90656 -0.00001 -0.00058 -0.00426 -0.00484 -0.91140 D65 -3.07418 0.00000 -0.00106 -0.00536 -0.00642 -3.08060 D66 1.13379 -0.00001 0.00082 -0.00515 -0.00433 1.12945 D67 1.12786 -0.00001 -0.00052 -0.00384 -0.00435 1.12351 D68 -1.03975 0.00000 -0.00100 -0.00494 -0.00594 -1.04569 D69 -3.11497 -0.00001 0.00088 -0.00473 -0.00385 -3.11882 D70 -3.04745 -0.00004 0.00347 -0.00334 0.00013 -3.04732 D71 1.10756 0.00005 0.00355 -0.00139 0.00215 1.10972 D72 -0.93797 -0.00007 0.00209 -0.00361 -0.00152 -0.93949 D73 1.11419 -0.00004 0.00305 -0.00323 -0.00018 1.11401 D74 -1.01398 0.00006 0.00313 -0.00128 0.00185 -1.01214 D75 -3.05952 -0.00006 0.00167 -0.00350 -0.00183 -3.06134 D76 -0.94433 0.00000 0.00345 -0.00353 -0.00008 -0.94442 D77 -3.07250 0.00010 0.00353 -0.00159 0.00194 -3.07056 D78 1.16515 -0.00003 0.00207 -0.00380 -0.00173 1.16342 D79 -1.80594 -0.00017 -0.00772 -0.00982 -0.01754 -1.82348 D80 1.30828 -0.00002 -0.00481 -0.00879 -0.01360 1.29467 D81 0.33816 -0.00015 -0.00768 -0.00888 -0.01656 0.32160 D82 -2.83081 -0.00000 -0.00477 -0.00785 -0.01262 -2.84343 D83 2.42978 -0.00018 -0.00844 -0.00969 -0.01812 2.41166 D84 -0.73920 -0.00003 -0.00553 -0.00865 -0.01418 -0.75338 D85 -2.92165 -0.00005 -0.01008 -0.00257 -0.01265 -2.93430 D86 1.36598 -0.00006 -0.00726 -0.00337 -0.01063 1.35535 D87 1.23093 -0.00003 -0.01144 -0.00359 -0.01503 1.21590 D88 -0.76463 -0.00004 -0.00862 -0.00438 -0.01300 -0.77763 D89 -0.85040 -0.00001 -0.01163 -0.00242 -0.01405 -0.86445 D90 -2.84596 -0.00002 -0.00880 -0.00322 -0.01202 -2.85798 D91 -2.51805 0.00020 0.01987 0.02400 0.04388 -2.47418 D92 0.65836 0.00012 0.02005 0.02122 0.04127 0.69963 D93 -0.34722 0.00010 0.01966 0.02201 0.04167 -0.30555 D94 2.82919 0.00002 0.01983 0.01923 0.03906 2.86825 D95 1.64818 0.00025 0.02177 0.02488 0.04665 1.69483 D96 -1.45859 0.00017 0.02195 0.02209 0.04404 -1.41455 D97 -3.10004 -0.00003 -0.00424 -0.00037 -0.00462 -3.10466 D98 0.01479 0.00011 -0.00143 0.00064 -0.00079 0.01400 D99 3.07632 0.00003 -0.00030 0.00170 0.00139 3.07771 D100 3.10020 0.00004 -0.00099 0.00093 -0.00005 3.10015 D101 -0.03183 -0.00004 -0.00013 -0.00100 -0.00113 -0.03297 D102 -0.00796 -0.00003 -0.00082 -0.00176 -0.00257 -0.01053 D103 0.03256 -0.00002 -0.01682 -0.02058 -0.03740 -0.00484 D104 -0.02046 -0.00004 -0.01531 -0.01889 -0.03422 -0.05468 D105 -3.09637 0.00002 0.00166 0.00220 0.00384 -3.09252 D106 0.00383 0.00001 0.00285 0.00352 0.00633 0.01016 Item Value Threshold Converged? Maximum Force 0.001125 0.002500 YES RMS Force 0.000180 0.001667 YES Maximum Displacement 0.120935 0.010000 NO RMS Displacement 0.027618 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531358 0.000000 3 C 1.532156 2.550625 0.000000 4 C 2.565804 1.546656 3.934025 0.000000 5 N 2.448497 3.820540 1.452118 5.013588 0.000000 6 C 3.887481 2.507357 5.056129 1.529363 6.294923 7 N 3.038052 2.475395 4.417416 1.460075 5.296509 8 C 3.636304 4.887407 2.359272 6.186738 1.279869 9 O 4.760968 3.361743 5.862180 2.437529 7.128529 10 O 4.374603 3.046064 5.418560 2.402155 6.666078 11 N 4.739999 6.115860 3.659074 7.298515 2.324677 12 N 4.349579 5.303356 2.856478 6.757321 2.403551 13 C 13.574912 12.161241 14.281867 11.632187 15.627862 14 C 15.018348 13.588794 15.679374 13.095165 17.041983 15 C 13.022713 11.667373 13.631197 11.278026 14.946993 16 C 15.698360 14.239087 16.446332 13.625779 17.821016 17 N 15.119235 13.677437 15.657744 13.325913 17.044563 18 C 11.600061 10.276486 12.235176 9.886279 13.527772 19 O 15.980231 14.489086 16.711560 13.885262 18.112664 20 O 16.096016 14.667617 16.931726 13.948555 18.272412 21 O 11.301139 10.069912 11.913044 9.727669 13.142267 22 O 10.776360 9.383529 11.459715 8.939251 12.797303 23 H 1.098436 2.166585 2.150404 2.829746 2.669653 24 H 1.093993 2.160983 2.155374 2.767693 2.674102 25 H 2.171348 1.097621 2.817024 2.164978 4.146987 26 H 2.169849 1.100407 2.770201 2.158247 4.113987 27 H 2.157576 2.771976 1.104354 4.194832 2.112176 28 H 2.160379 2.759472 1.109014 4.221617 2.135497 29 H 2.751404 2.156476 4.201631 1.096764 5.102776 30 H 3.889032 3.355365 5.337983 2.039788 6.134541 31 H 3.565584 2.793962 4.751738 2.025136 5.733592 32 H 5.263565 3.855843 6.233324 3.227496 7.534086 33 H 4.651914 6.128707 3.842647 7.152790 2.393972 34 H 5.530838 6.858971 4.340010 8.094943 3.082594 35 H 5.176498 6.127620 3.733106 7.571038 3.187710 36 H 4.011617 4.714660 2.513157 6.227374 2.617915 37 H 13.650911 12.260800 14.454098 11.613703 15.770295 38 H 12.993325 11.540484 13.704680 11.005846 15.079431 39 H 15.624591 14.231633 16.280337 13.744361 17.614833 40 H 13.674980 12.370072 14.280818 11.980675 15.557099 41 H 13.172156 11.807400 13.673382 11.542453 15.009743 42 H 16.108698 14.669247 16.621175 14.336561 18.008182 43 H 14.890726 13.417919 15.433368 13.057491 16.843647 44 H 16.563452 15.121606 17.439842 14.344662 18.786291 45 H 9.875334 8.509355 10.576871 8.070128 11.895056 6 7 8 9 10 6 C 0.000000 7 N 2.484482 0.000000 8 C 7.383449 6.539772 0.000000 9 O 1.212767 2.832423 8.216536 0.000000 10 O 1.356678 3.660543 7.654301 2.252337 0.000000 11 N 8.583782 7.552596 1.405166 9.446591 8.851278 12 N 7.756869 7.254993 1.394650 8.541247 7.928004 13 C 10.183460 12.576141 16.356464 9.934397 9.325534 14 C 11.629913 14.017803 17.740706 11.326592 10.804263 15 C 9.898409 12.354219 15.594869 9.809865 8.903050 16 C 12.130715 14.426745 18.588916 11.709863 11.422345 17 N 11.859622 14.270253 17.673327 11.532030 11.058358 18 C 8.551061 11.008433 14.192949 8.563182 7.493887 19 O 12.367036 14.609598 18.888349 11.840780 11.765055 20 O 12.480730 14.729619 19.084245 12.098394 11.751364 21 O 8.501554 10.934580 13.769056 8.683502 7.328771 22 O 7.531659 9.981655 13.522560 7.419786 6.591321 23 H 4.170084 3.454733 3.805627 5.197890 4.428746 24 H 4.213534 2.671698 3.939041 4.927225 4.953244 25 H 2.641414 3.407049 5.045722 3.611747 2.674066 26 H 2.769658 2.691379 5.097052 3.265554 3.516839 27 H 5.181337 4.509881 2.789071 5.793917 5.697404 28 H 5.124579 5.006262 2.626769 6.004475 5.222397 29 H 2.134802 2.086608 6.277763 3.191335 2.530312 30 H 2.755626 1.019031 7.398600 2.985477 3.871738 31 H 2.568191 1.020582 6.925567 2.500144 3.892335 32 H 1.877221 4.344916 8.488085 2.277006 0.976047 33 H 8.533608 7.264841 1.989995 9.392222 8.881752 34 H 9.355346 8.285960 2.030953 10.157606 9.667647 35 H 8.542747 8.147791 2.034486 9.377175 8.599545 36 H 7.084728 6.844632 2.038538 7.844024 7.202254 37 H 10.184297 12.522434 16.552215 9.953830 9.326713 38 H 9.521849 11.887946 15.831960 9.177094 8.761764 39 H 12.311636 14.717707 18.291077 12.086739 11.410416 40 H 10.648743 13.097609 16.181120 10.639939 9.585809 41 H 10.163243 12.637890 15.595493 10.054330 9.188696 42 H 12.871110 15.280643 18.614675 12.535941 12.069482 43 H 11.567397 13.932513 17.494143 11.147650 10.863138 44 H 12.867905 15.046959 19.633623 12.414352 12.217745 45 H 6.701559 9.159937 12.630372 6.688816 5.696940 11 12 13 14 15 11 N 0.000000 12 N 2.323972 0.000000 13 C 17.620092 16.171857 0.000000 14 C 19.020321 17.498106 1.546445 0.000000 15 C 16.833017 15.349856 1.533908 2.543513 0.000000 16 C 19.879914 18.408758 2.506170 1.529968 3.876914 17 N 18.981240 17.323516 2.467782 1.459357 2.974279 18 C 15.411724 13.998669 2.572076 3.921686 1.511802 19 O 20.208371 18.687129 3.360584 2.434348 4.737669 20 O 20.340502 18.984794 3.034025 2.396377 4.376704 21 O 14.933286 13.590061 3.643574 4.920073 2.424314 22 O 14.782249 13.361143 2.838483 4.289750 2.390300 23 H 4.726172 4.646081 13.616791 15.093226 13.014253 24 H 4.889379 4.827622 14.226357 15.671673 13.763130 25 H 6.312491 5.264675 11.518216 12.941482 10.919583 26 H 6.394988 5.355371 12.249458 13.624730 11.811942 27 H 4.121085 2.993286 14.370950 15.725493 13.773761 28 H 3.956420 2.711815 13.736120 15.117068 12.993540 29 H 7.273450 6.958624 11.738303 13.239374 11.333187 30 H 8.338852 8.180149 12.478407 13.931889 12.337973 31 H 8.010213 7.518189 12.431545 13.826499 12.278178 32 H 9.722464 8.670276 8.421586 9.886919 8.057095 33 H 1.014727 3.190445 17.864766 19.294702 17.130659 34 H 1.016201 2.508464 18.361648 19.736999 17.570232 35 H 2.462772 1.013953 16.620425 17.933701 15.724674 36 H 3.222910 1.012078 15.242939 16.550927 14.423199 37 H 17.786031 16.455245 1.095813 2.169672 2.175765 38 H 17.124583 15.649138 1.095929 2.164216 2.165647 39 H 19.542166 18.047898 2.158835 1.096808 2.744144 40 H 17.381261 15.942193 2.184806 2.834069 1.094305 41 H 16.857273 15.256214 2.149604 2.712171 1.097708 42 H 19.923165 18.233625 3.349234 2.041117 3.821248 43 H 18.827069 17.145380 2.793081 2.024886 3.510586 44 H 20.896885 19.564578 3.853095 3.227962 5.271525 45 H 13.873601 12.506063 3.772387 5.247732 3.209473 16 17 18 19 20 16 C 0.000000 17 N 2.488264 0.000000 18 C 5.077761 4.339715 0.000000 19 O 1.212275 2.830196 5.872953 0.000000 20 O 1.352873 3.659662 5.465273 2.254245 0.000000 21 O 6.120270 5.357414 1.210877 6.994125 6.375161 22 O 5.194776 4.628773 1.360692 5.776996 5.681989 23 H 15.803461 15.268387 11.551587 16.162696 16.128777 24 H 16.271399 15.801743 12.353646 16.511112 16.647199 25 H 13.683387 13.000301 9.514386 13.984466 14.132634 26 H 14.240700 13.625849 10.485583 14.403246 14.748519 27 H 16.458443 15.630743 12.429596 16.646615 17.010470 28 H 15.964459 15.058723 11.601202 16.269590 16.472649 29 H 13.797911 13.557188 9.894477 14.143233 14.034152 30 H 14.264253 14.280436 11.003433 14.461660 14.484371 31 H 14.188892 14.015941 10.993708 14.290660 14.555420 32 H 10.482890 10.133951 6.687254 10.803378 10.841201 33 H 20.102487 19.320488 15.687689 20.434063 20.513202 34 H 20.603854 19.643006 16.171639 20.900175 21.106752 35 H 18.903475 17.741198 14.378062 19.219315 19.479965 36 H 17.467699 16.350016 13.092665 17.734055 18.070427 37 H 2.669248 3.405644 2.873110 3.649981 2.685398 38 H 2.762053 2.704941 2.788595 3.263437 3.487355 39 H 2.135947 2.086880 4.193499 3.187292 2.529405 40 H 4.196312 3.406867 2.106845 5.208619 4.477013 41 H 4.155971 2.557859 2.121636 4.844935 4.916387 42 H 2.773066 1.018724 5.251862 2.998731 3.887445 43 H 2.566354 1.020568 4.689893 2.491259 3.885742 44 H 1.880399 4.351689 6.295232 2.290718 0.976652 45 H 6.132873 5.587441 1.874448 6.713203 6.547405 21 22 23 24 25 21 O 0.000000 22 O 2.249806 0.000000 23 H 11.154169 10.815877 0.000000 24 H 12.107134 11.467498 1.758750 0.000000 25 H 9.245095 8.701523 2.504930 3.072033 0.000000 26 H 10.386683 9.513418 3.077641 2.538519 1.762642 27 H 12.202366 11.581316 3.059077 2.500822 3.148522 28 H 11.226571 10.904830 2.505498 3.064525 2.571853 29 H 9.624947 9.046796 2.567887 3.022082 2.521606 30 H 10.943396 9.974570 4.109919 3.494306 4.177352 31 H 11.024000 9.890186 4.192612 3.193975 3.711778 32 H 6.627953 5.711849 5.382033 5.825155 3.448734 33 H 15.214539 15.028787 4.562983 4.617647 6.456870 34 H 15.717088 15.528711 5.634441 5.622175 7.072989 35 H 13.907879 13.820271 5.330834 5.711044 5.977634 36 H 12.715582 12.444758 4.402729 4.636603 4.558275 37 H 3.779383 3.144920 13.633773 14.268142 11.655820 38 H 3.978340 2.513834 13.107811 13.603947 10.950366 39 H 4.998615 4.849809 15.637480 16.311659 13.542233 40 H 2.550459 3.275989 13.595348 14.443992 11.586664 41 H 2.969543 2.805170 13.224728 13.940296 11.029393 42 H 6.201861 5.628397 16.261395 16.798649 13.982558 43 H 5.804539 4.684873 15.105512 15.529709 12.794832 44 H 7.234646 6.378032 16.621681 17.064835 14.642638 45 H 2.264333 0.975454 9.880504 10.582212 7.810429 26 27 28 29 30 26 H 0.000000 27 H 2.534679 0.000000 28 H 3.057388 1.767908 0.000000 29 H 3.054049 4.710246 4.420413 0.000000 30 H 3.660459 5.501787 5.904777 2.313294 0.000000 31 H 2.600852 4.608401 5.339890 2.913667 1.619402 32 H 4.142257 6.416942 5.990267 3.453509 4.487831 33 H 6.468678 4.364724 4.338047 7.066450 7.978112 34 H 7.015232 4.596237 4.640958 8.150911 9.104743 35 H 6.250065 3.972627 3.422527 7.690489 9.050644 36 H 4.705238 2.549872 2.106338 6.501705 7.795069 37 H 12.416644 14.597643 13.947384 11.646429 12.340799 38 H 11.555703 13.729690 13.206589 11.194885 11.805405 39 H 14.328976 16.381886 15.678797 13.819837 14.620589 40 H 12.582535 14.485053 13.607392 11.956411 13.062084 41 H 11.879106 13.756821 12.998651 11.670756 12.701436 42 H 14.605300 16.583649 16.006487 14.571214 15.294494 43 H 13.295575 15.343421 14.881396 13.360901 13.949403 44 H 15.173802 17.491328 17.028795 14.455194 14.762865 45 H 8.696741 10.743150 10.021336 8.136952 9.167368 31 32 33 34 35 31 H 0.000000 32 H 4.409257 0.000000 33 H 7.782106 9.790170 0.000000 34 H 8.663730 10.512188 1.673653 0.000000 35 H 8.454416 9.335288 3.451363 2.521411 0.000000 36 H 7.047380 7.888395 4.001437 3.504080 1.681269 37 H 12.429394 8.446285 17.975581 18.565971 16.917595 38 H 11.675676 7.823276 17.361257 17.844835 16.145854 39 H 14.583627 10.524486 19.823198 20.276383 18.439959 40 H 13.083602 8.786645 17.681388 18.137123 16.268826 41 H 12.509932 8.337948 17.211794 17.549524 15.611740 42 H 15.016184 11.146915 20.280078 20.573501 18.633916 43 H 13.612870 9.915997 19.157238 19.467417 17.607441 44 H 14.839494 11.300782 21.041982 21.661699 20.094355 45 H 9.123685 4.851519 14.106065 14.637334 12.964733 36 37 38 39 40 36 H 0.000000 37 H 15.554332 0.000000 38 H 14.711168 1.763137 0.000000 39 H 17.111312 2.510901 3.058810 0.000000 40 H 15.033442 2.520457 3.082668 2.588125 0.000000 41 H 14.305185 3.065790 2.522548 2.996488 1.761693 42 H 17.255075 4.178515 3.675557 2.310097 4.054922 43 H 16.164525 3.727618 2.623488 2.912670 4.154019 44 H 18.653717 3.475755 4.123439 3.452611 5.433839 45 H 11.607005 3.953374 3.457701 5.759408 3.964027 41 42 43 44 45 41 H 0.000000 42 H 3.374585 0.000000 43 H 3.080913 1.620194 0.000000 44 H 5.788737 4.511302 4.411919 0.000000 45 H 3.614028 6.582709 5.636359 7.224572 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.440537 0.653866 -0.294987 2 6 0 4.996416 0.849062 0.175620 3 6 0 7.169399 -0.452729 0.474241 4 6 0 4.282038 2.019148 -0.540416 5 7 0 8.530762 -0.589566 -0.012188 6 6 0 2.801145 2.013536 -0.158483 7 7 0 4.931471 3.289861 -0.231641 8 6 0 9.206094 -1.630808 0.300555 9 8 0 2.280630 2.778720 0.625329 10 8 0 2.108346 1.024360 -0.776655 11 7 0 10.465500 -1.849554 -0.282999 12 7 0 8.855115 -2.644171 1.192159 13 6 0 -7.094052 -0.390605 -0.248144 14 6 0 -8.507871 -0.657267 0.318867 15 6 0 -6.364475 -1.701729 -0.566805 16 6 0 -9.238136 0.676151 0.490656 17 7 0 -8.420771 -1.415155 1.562950 18 6 0 -4.926272 -1.548483 -1.006840 19 8 0 -9.422046 1.231984 1.552181 20 8 0 -9.641441 1.196820 -0.691086 21 8 0 -4.379563 -2.206005 -1.864160 22 8 0 -4.263325 -0.594032 -0.299021 23 1 0 6.453707 0.402797 -1.364264 24 1 0 6.993405 1.591540 -0.185782 25 1 0 4.416665 -0.069022 0.015055 26 1 0 4.977019 1.048536 1.257622 27 1 0 7.162757 -0.201232 1.549557 28 1 0 6.591125 -1.393981 0.376491 29 1 0 4.346675 1.847836 -1.621788 30 1 0 4.565079 4.016027 -0.845533 31 1 0 4.650844 3.569817 0.708817 32 1 0 1.196082 1.079843 -0.434071 33 1 0 10.751155 -1.021855 -0.795821 34 1 0 11.174538 -2.122389 0.391902 35 1 0 9.177820 -3.567225 0.923952 36 1 0 7.882585 -2.646171 1.472306 37 1 0 -7.177249 0.231514 -1.146394 38 1 0 -6.520540 0.182585 0.489146 39 1 0 -9.067052 -1.250930 -0.414528 40 1 0 -6.877823 -2.262475 -1.353915 41 1 0 -6.373649 -2.330818 0.332709 42 1 0 -9.345818 -1.753527 1.822933 43 1 0 -8.151209 -0.772750 2.308746 44 1 0 -10.062484 2.054260 -0.487693 45 1 0 -3.347926 -0.607927 -0.635714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4431032 0.0313681 0.0301027 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1537.7151303557 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14229504 A.U. after 11 cycles Convg = 0.4021D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001802306 RMS 0.000190281 Step number 21 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+00 RLast= 1.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00041 0.00164 0.00230 0.00232 0.00236 Eigenvalues --- 0.00270 0.00328 0.00378 0.00475 0.00556 Eigenvalues --- 0.00863 0.01374 0.01448 0.01706 0.01844 Eigenvalues --- 0.02087 0.02416 0.02702 0.03075 0.03239 Eigenvalues --- 0.03422 0.03495 0.03598 0.03710 0.03780 Eigenvalues --- 0.03938 0.03968 0.04001 0.04127 0.04573 Eigenvalues --- 0.04631 0.04651 0.04697 0.04733 0.04747 Eigenvalues --- 0.04791 0.04891 0.05140 0.05316 0.05500 Eigenvalues --- 0.05849 0.06149 0.06258 0.06593 0.06699 Eigenvalues --- 0.08065 0.08291 0.08330 0.10038 0.11468 Eigenvalues --- 0.12013 0.12188 0.12250 0.13205 0.13512 Eigenvalues --- 0.14098 0.15483 0.15807 0.15982 0.16004 Eigenvalues --- 0.16019 0.16034 0.16042 0.16109 0.16305 Eigenvalues --- 0.16446 0.16804 0.17388 0.17795 0.19104 Eigenvalues --- 0.19228 0.19612 0.21869 0.21928 0.22046 Eigenvalues --- 0.22246 0.23300 0.24343 0.24846 0.24974 Eigenvalues --- 0.25092 0.25386 0.25625 0.26358 0.27271 Eigenvalues --- 0.27382 0.27457 0.27581 0.27949 0.28121 Eigenvalues --- 0.29593 0.34213 0.34246 0.34276 0.34300 Eigenvalues --- 0.34329 0.34372 0.34395 0.34403 0.34416 Eigenvalues --- 0.34447 0.34477 0.34539 0.35314 0.35812 Eigenvalues --- 0.37166 0.37691 0.38277 0.43989 0.44002 Eigenvalues --- 0.44014 0.44229 0.46722 0.50291 0.56696 Eigenvalues --- 0.60484 0.61138 0.61215 0.63336 0.68730 Eigenvalues --- 0.73755 0.76969 0.78501 0.81156 0.91777 Eigenvalues --- 0.92571 0.94081 0.94511 1.047791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.468 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.82242 -0.36718 -1.06424 0.60846 -0.13122 DIIS coeff's: 0.09293 0.17436 -0.13373 -0.08440 0.08259 Cosine: 0.777 > 0.500 Length: 1.711 GDIIS step was calculated using 10 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.03730770 RMS(Int)= 0.00038700 Iteration 2 RMS(Cart)= 0.00087623 RMS(Int)= 0.00002728 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002728 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89385 0.00004 0.00050 -0.00018 0.00032 2.89417 R2 2.89536 -0.00004 -0.00035 0.00007 -0.00028 2.89507 R3 2.07574 -0.00001 -0.00002 0.00000 -0.00002 2.07572 R4 2.06735 -0.00003 -0.00009 0.00001 -0.00007 2.06728 R5 2.92276 0.00006 0.00034 0.00006 0.00040 2.92316 R6 2.07420 -0.00004 0.00003 -0.00002 0.00001 2.07421 R7 2.07947 0.00001 -0.00005 -0.00009 -0.00014 2.07933 R8 2.74411 0.00011 0.00128 0.00026 0.00154 2.74565 R9 2.08693 0.00002 -0.00054 0.00015 -0.00039 2.08654 R10 2.09573 -0.00013 -0.00041 -0.00012 -0.00053 2.09520 R11 2.89008 0.00005 0.00149 -0.00007 0.00142 2.89150 R12 2.75914 -0.00039 0.00043 -0.00072 -0.00029 2.75885 R13 2.07258 0.00000 -0.00056 0.00019 -0.00037 2.07221 R14 2.41860 -0.00019 -0.00065 -0.00001 -0.00066 2.41795 R15 2.29180 -0.00023 0.00064 -0.00026 0.00038 2.29218 R16 2.56375 0.00008 -0.00202 0.00013 -0.00189 2.56186 R17 1.92569 0.00003 0.00009 -0.00016 -0.00007 1.92562 R18 1.92862 0.00002 0.00021 -0.00020 0.00000 1.92862 R19 2.65538 -0.00180 0.00098 -0.00036 0.00062 2.65599 R20 2.63551 0.00099 0.00059 0.00038 0.00096 2.63647 R21 1.84446 0.00011 0.00195 -0.00020 0.00175 1.84621 R22 10.76566 0.00006 0.07813 0.05274 0.13087 10.89653 R23 1.91756 -0.00005 -0.00110 0.00064 -0.00045 1.91710 R24 1.92034 -0.00008 -0.00204 0.00103 -0.00101 1.91933 R25 1.91609 -0.00030 0.00038 -0.00033 0.00005 1.91614 R26 1.91255 -0.00034 0.00044 -0.00038 0.00006 1.91261 R27 2.92236 0.00016 -0.00001 -0.00055 -0.00057 2.92179 R28 2.89867 0.00013 0.00137 0.00030 0.00167 2.90034 R29 2.07079 -0.00010 0.00001 -0.00016 -0.00014 2.07064 R30 2.07101 0.00005 0.00026 -0.00002 0.00024 2.07125 R31 2.89122 0.00009 0.00209 0.00033 0.00241 2.89363 R32 2.75779 -0.00026 -0.00049 -0.00059 -0.00108 2.75670 R33 2.07267 -0.00000 -0.00019 0.00028 0.00009 2.07275 R34 2.85689 -0.00017 -0.00018 -0.00005 -0.00023 2.85666 R35 2.06794 -0.00003 -0.00069 -0.00004 -0.00074 2.06720 R36 2.07437 -0.00009 -0.00023 -0.00020 -0.00043 2.07394 R37 2.29087 -0.00059 -0.00045 -0.00010 -0.00055 2.29032 R38 2.55656 0.00098 -0.00101 0.00089 -0.00011 2.55644 R39 1.92511 0.00007 0.00057 -0.00021 0.00036 1.92547 R40 1.92859 0.00010 0.00027 -0.00011 0.00015 1.92875 R41 2.28823 0.00011 0.00077 -0.00026 0.00051 2.28873 R42 2.57134 -0.00022 -0.00113 0.00030 -0.00082 2.57051 R43 1.84560 -0.00025 0.00114 -0.00024 0.00090 1.84650 R44 10.79383 0.00008 0.07784 0.05252 0.13036 10.92419 R45 1.84334 0.00021 0.00201 -0.00022 0.00179 1.84514 A1 1.96750 0.00006 0.00038 0.00012 0.00050 1.96800 A2 1.91728 -0.00003 -0.00001 -0.00007 -0.00009 1.91720 A3 1.91415 0.00002 -0.00021 -0.00010 -0.00031 1.91385 A4 1.89435 -0.00003 -0.00029 -0.00009 -0.00037 1.89398 A5 1.90553 -0.00002 -0.00029 0.00030 0.00001 1.90555 A6 1.86191 -0.00000 0.00042 -0.00017 0.00024 1.86216 A7 1.97114 -0.00001 -0.00053 0.00011 -0.00041 1.97072 A8 1.92466 0.00000 -0.00014 -0.00006 -0.00020 1.92446 A9 1.91974 0.00001 -0.00013 0.00032 0.00019 1.91992 A10 1.89768 -0.00005 0.00036 -0.00031 0.00005 1.89773 A11 1.88592 0.00005 -0.00003 -0.00014 -0.00016 1.88576 A12 1.86100 0.00000 0.00054 0.00006 0.00060 1.86160 A13 1.92395 -0.00015 -0.00126 0.00011 -0.00115 1.92280 A14 1.89812 0.00004 0.00124 -0.00018 0.00106 1.89919 A15 1.89725 0.00014 0.00068 0.00040 0.00108 1.89834 A16 1.93186 0.00009 -0.00051 0.00027 -0.00025 1.93161 A17 1.95988 -0.00009 -0.00095 -0.00046 -0.00142 1.95846 A18 1.85040 -0.00001 0.00098 -0.00014 0.00084 1.85123 A19 1.90589 -0.00013 -0.00128 -0.00069 -0.00197 1.90392 A20 1.93377 0.00005 -0.00026 0.00036 0.00011 1.93388 A21 1.88712 -0.00000 0.00076 -0.00046 0.00030 1.88741 A22 1.96176 0.00010 -0.00148 0.00109 -0.00038 1.96138 A23 1.87834 -0.00002 0.00129 -0.00038 0.00091 1.87925 A24 1.89467 0.00000 0.00112 -0.00000 0.00112 1.89578 A25 2.08230 -0.00029 -0.00034 -0.00069 -0.00104 2.08126 A26 2.18301 0.00003 -0.00160 0.00026 -0.00137 2.18164 A27 1.96423 -0.00015 0.00067 -0.00043 0.00022 1.96444 A28 2.13571 0.00012 0.00096 0.00017 0.00111 2.13683 A29 1.91013 0.00005 0.00059 -0.00027 0.00033 1.91045 A30 1.88736 0.00005 -0.00055 0.00008 -0.00046 1.88690 A31 1.83464 -0.00001 0.00028 0.00023 0.00051 1.83515 A32 2.09219 0.00029 0.00044 0.00032 0.00077 2.09296 A33 2.23262 -0.00040 -0.00078 0.00011 -0.00067 2.23196 A34 1.95837 0.00011 0.00032 -0.00043 -0.00010 1.95826 A35 1.85033 0.00009 0.00123 -0.00002 0.00122 1.85156 A36 2.32776 0.00003 0.00029 -0.00014 0.00014 2.32790 A37 0.47877 -0.00006 -0.00068 -0.00001 -0.00074 0.47803 A38 1.91262 0.00030 -0.00106 0.00034 -0.00059 1.91204 A39 1.97288 0.00022 0.00209 0.00008 0.00230 1.97518 A40 1.93716 -0.00006 0.00233 -0.00133 0.00123 1.93839 A41 1.99574 -0.00015 0.00109 -0.00203 -0.00092 1.99482 A42 2.00449 -0.00007 0.00183 -0.00116 0.00070 2.00519 A43 1.95762 0.00008 0.00249 -0.00121 0.00131 1.95893 A44 1.94295 0.00034 0.00175 -0.00006 0.00169 1.94464 A45 1.90608 -0.00014 -0.00042 -0.00042 -0.00085 1.90523 A46 1.89858 -0.00004 0.00055 0.00000 0.00055 1.89914 A47 1.92953 -0.00013 -0.00122 0.00027 -0.00094 1.92859 A48 1.91549 -0.00010 -0.00078 -0.00036 -0.00113 1.91436 A49 1.86948 0.00006 0.00008 0.00058 0.00066 1.87014 A50 1.90420 -0.00013 0.00085 0.00003 0.00088 1.90508 A51 1.92576 0.00025 -0.00026 0.00080 0.00055 1.92631 A52 1.89048 -0.00002 0.00040 -0.00062 -0.00022 1.89026 A53 1.96642 -0.00012 -0.00018 0.00057 0.00039 1.96681 A54 1.87912 0.00001 0.00022 -0.00103 -0.00082 1.87830 A55 1.89585 0.00000 -0.00100 0.00015 -0.00086 1.89499 A56 2.01120 -0.00035 -0.00442 -0.00261 -0.00704 2.00416 A57 1.94368 0.00004 0.00017 -0.00073 -0.00057 1.94311 A58 1.89194 0.00007 -0.00078 -0.00005 -0.00082 1.89111 A59 1.86383 0.00010 0.00055 0.00041 0.00093 1.86476 A60 1.88027 0.00017 0.00134 0.00216 0.00349 1.88376 A61 1.86693 0.00000 0.00381 0.00120 0.00500 1.87193 A62 2.17771 0.00013 0.00017 0.00012 0.00026 2.17796 A63 1.96019 -0.00013 -0.00129 0.00011 -0.00121 1.95898 A64 2.14504 -0.00000 0.00127 -0.00021 0.00103 2.14606 A65 1.91331 0.00003 -0.00022 -0.00034 -0.00057 1.91275 A66 1.88792 0.00005 0.00034 0.00018 0.00052 1.88845 A67 1.83633 -0.00001 -0.00228 0.00023 -0.00205 1.83428 A68 2.19021 0.00008 0.00048 0.00137 0.00185 2.19205 A69 1.96404 -0.00004 -0.00095 -0.00101 -0.00196 1.96208 A70 2.12848 -0.00004 0.00055 -0.00038 0.00017 2.12865 A71 1.85927 -0.00010 0.00117 -0.00037 0.00080 1.86007 A72 2.29021 0.00004 0.00063 -0.00013 0.00048 2.29068 A73 1.84177 0.00003 0.00095 -0.00031 0.00066 1.84244 A74 0.44885 0.00001 -0.00036 0.00018 -0.00023 0.44863 A75 2.65726 0.00008 0.00068 0.00000 0.00060 2.65786 A76 2.69807 -0.00003 0.00014 -0.00033 -0.00026 2.69781 D1 3.08334 0.00007 0.00020 0.00102 0.00121 3.08455 D2 -1.07277 0.00000 0.00019 0.00065 0.00084 -1.07193 D3 0.97492 0.00001 0.00068 0.00089 0.00157 0.97649 D4 -1.08484 0.00005 0.00008 0.00093 0.00101 -1.08383 D5 1.04224 -0.00002 0.00007 0.00057 0.00064 1.04288 D6 3.08992 -0.00001 0.00057 0.00081 0.00137 3.09129 D7 0.95626 0.00005 0.00045 0.00062 0.00108 0.95734 D8 3.08334 -0.00002 0.00044 0.00026 0.00070 3.08404 D9 -1.15216 -0.00001 0.00094 0.00049 0.00143 -1.15073 D10 -3.13946 -0.00009 -0.00152 0.00065 -0.00088 -3.14034 D11 -1.01856 -0.00004 -0.00215 0.00093 -0.00122 -1.01978 D12 0.98861 0.00004 0.00003 0.00088 0.00092 0.98952 D13 1.01572 -0.00007 -0.00155 0.00072 -0.00083 1.01488 D14 3.13662 -0.00002 -0.00218 0.00101 -0.00118 3.13544 D15 -1.13940 0.00006 0.00000 0.00096 0.00096 -1.13844 D16 -1.00752 -0.00004 -0.00174 0.00082 -0.00092 -1.00844 D17 1.11338 0.00001 -0.00237 0.00110 -0.00126 1.11211 D18 3.12055 0.00008 -0.00018 0.00105 0.00087 3.12142 D19 3.00210 -0.00009 0.00114 -0.00175 -0.00060 3.00150 D20 -1.11118 -0.00002 -0.00178 -0.00060 -0.00238 -1.11356 D21 0.96313 0.00000 -0.00010 -0.00067 -0.00078 0.96235 D22 0.85991 -0.00005 0.00142 -0.00153 -0.00010 0.85981 D23 3.02982 0.00002 -0.00150 -0.00038 -0.00188 3.02793 D24 -1.17906 0.00004 0.00018 -0.00045 -0.00028 -1.17934 D25 -1.15352 -0.00005 0.00062 -0.00137 -0.00075 -1.15427 D26 1.01638 0.00002 -0.00231 -0.00022 -0.00253 1.01385 D27 3.09069 0.00004 -0.00063 -0.00029 -0.00093 3.08976 D28 -2.88779 0.00000 -0.00150 -0.00029 -0.00179 -2.88957 D29 1.29467 -0.00001 -0.00189 -0.00031 -0.00221 1.29247 D30 -0.76954 0.00001 -0.00216 -0.00001 -0.00218 -0.77171 D31 1.81567 0.00005 -0.00389 -0.00759 -0.01150 1.80417 D32 -1.30294 0.00008 -0.00245 -0.00746 -0.00991 -1.31284 D33 -0.33772 0.00002 -0.00164 -0.00831 -0.00995 -0.34766 D34 2.82686 0.00005 -0.00020 -0.00817 -0.00836 2.81850 D35 -2.42298 -0.00003 -0.00297 -0.00872 -0.01170 -2.43468 D36 0.74159 0.00000 -0.00153 -0.00858 -0.01011 0.73149 D37 2.95290 0.00009 -0.00983 0.00065 -0.00918 2.94372 D38 -1.34070 0.00012 -0.00948 0.00083 -0.00866 -1.34935 D39 -1.19257 0.00003 -0.01272 0.00080 -0.01192 -1.20450 D40 0.79702 0.00006 -0.01237 0.00098 -0.01140 0.78562 D41 0.88316 0.00006 -0.01129 0.00100 -0.01029 0.87287 D42 2.87275 0.00010 -0.01095 0.00118 -0.00977 2.86298 D43 3.01644 0.00009 -0.00003 0.00127 0.00124 3.01769 D44 -0.12615 0.00002 -0.00135 0.00073 -0.00062 -0.12677 D45 3.09306 0.00007 -0.00200 0.00033 -0.00164 3.09142 D46 3.13507 0.00005 0.00142 0.00204 0.00345 3.13852 D47 -0.02626 0.00010 -0.00054 0.00047 -0.00006 -0.02632 D48 0.01575 0.00008 0.00289 0.00217 0.00503 0.02078 D49 0.16751 -0.00033 -0.01214 -0.00455 -0.01660 0.15092 D50 2.33811 -0.00002 -0.00772 -0.00596 -0.01377 2.32434 D51 -2.97322 -0.00027 -0.01100 -0.00409 -0.01501 -2.98823 D52 -0.80263 0.00004 -0.00658 -0.00551 -0.01218 -0.81481 D53 2.53516 0.00004 0.01004 -0.00208 0.00795 2.54311 D54 0.23569 0.00014 0.00320 0.00300 0.00621 0.24191 D55 -0.60737 -0.00003 0.00880 -0.00258 0.00621 -0.60116 D56 -2.90684 0.00008 0.00197 0.00250 0.00447 -2.90237 D57 3.08410 0.00004 -0.00044 0.00029 -0.00019 3.08390 D58 0.00882 0.00001 0.00500 0.00299 0.00795 0.01676 D59 -0.14377 0.00000 -0.03958 -0.02285 -0.06242 -0.20618 D60 -0.05604 -0.00004 -0.03237 -0.01929 -0.05166 -0.10770 D61 -3.04685 0.00005 -0.00207 0.00377 0.00169 -3.04516 D62 1.06714 0.00013 -0.00226 0.00248 0.00022 1.06736 D63 -1.00599 -0.00001 -0.00113 0.00221 0.00108 -1.00492 D64 -0.91140 0.00002 -0.00274 0.00378 0.00104 -0.91036 D65 -3.08060 0.00009 -0.00293 0.00250 -0.00043 -3.08103 D66 1.12945 -0.00005 -0.00181 0.00223 0.00042 1.12988 D67 1.12351 -0.00001 -0.00257 0.00424 0.00167 1.12517 D68 -1.04569 0.00007 -0.00276 0.00296 0.00020 -1.04550 D69 -3.11882 -0.00007 -0.00164 0.00269 0.00105 -3.11777 D70 -3.04732 -0.00010 0.00163 -0.00467 -0.00304 -3.05036 D71 1.10972 0.00000 0.00410 -0.00267 0.00143 1.11115 D72 -0.93949 -0.00006 -0.00017 -0.00367 -0.00383 -0.94332 D73 1.11401 -0.00006 0.00182 -0.00429 -0.00246 1.11155 D74 -1.01214 0.00004 0.00429 -0.00228 0.00201 -1.01013 D75 -3.06134 -0.00003 0.00002 -0.00329 -0.00326 -3.06460 D76 -0.94442 0.00000 0.00294 -0.00494 -0.00201 -0.94642 D77 -3.07056 0.00011 0.00541 -0.00294 0.00247 -3.06810 D78 1.16342 0.00004 0.00114 -0.00394 -0.00280 1.16062 D79 -1.82348 -0.00016 -0.01810 -0.00248 -0.02058 -1.84406 D80 1.29467 -0.00013 -0.01496 -0.00189 -0.01685 1.27782 D81 0.32160 -0.00001 -0.01793 -0.00104 -0.01896 0.30264 D82 -2.84343 0.00001 -0.01479 -0.00044 -0.01524 -2.85867 D83 2.41166 -0.00008 -0.01915 -0.00119 -0.02034 2.39132 D84 -0.75338 -0.00005 -0.01600 -0.00060 -0.01661 -0.76999 D85 -2.93430 -0.00005 -0.01264 -0.00081 -0.01345 -2.94776 D86 1.35535 -0.00009 -0.01001 -0.00100 -0.01102 1.34433 D87 1.21590 0.00001 -0.01344 -0.00184 -0.01527 1.20063 D88 -0.77763 -0.00002 -0.01082 -0.00203 -0.01284 -0.79047 D89 -0.86445 0.00007 -0.01291 -0.00100 -0.01392 -0.87837 D90 -2.85798 0.00004 -0.01029 -0.00119 -0.01148 -2.86947 D91 -2.47418 0.00017 0.04126 0.02762 0.06887 -2.40531 D92 0.69963 0.00015 0.03850 0.02834 0.06683 0.76645 D93 -0.30555 0.00006 0.03886 0.02519 0.06405 -0.24150 D94 2.86825 0.00003 0.03610 0.02591 0.06200 2.93026 D95 1.69483 0.00019 0.04416 0.02780 0.07197 1.76680 D96 -1.41455 0.00016 0.04140 0.02852 0.06993 -1.34462 D97 -3.10466 0.00005 -0.00270 -0.00047 -0.00320 -3.10786 D98 0.01400 0.00008 0.00031 0.00011 0.00044 0.01444 D99 3.07771 0.00004 0.00106 0.00049 0.00153 3.07924 D100 3.10015 0.00006 -0.00015 0.00056 0.00043 3.10059 D101 -0.03297 0.00001 -0.00160 0.00115 -0.00047 -0.03344 D102 -0.01053 0.00004 -0.00280 0.00122 -0.00157 -0.01209 D103 -0.00484 0.00002 -0.03423 -0.01870 -0.05291 -0.05775 D104 -0.05468 -0.00004 -0.03158 -0.01884 -0.05049 -0.10517 D105 -3.09252 0.00005 0.00370 0.00355 0.00721 -3.08531 D106 0.01016 0.00001 0.00578 0.00344 0.00911 0.01927 Item Value Threshold Converged? Maximum Force 0.001802 0.002500 YES RMS Force 0.000190 0.001667 YES Maximum Displacement 0.169794 0.010000 NO RMS Displacement 0.037610 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531530 0.000000 3 C 1.532006 2.551067 0.000000 4 C 2.565774 1.546870 3.934287 0.000000 5 N 2.448054 3.820962 1.452935 5.013154 0.000000 6 C 3.887003 2.506390 5.055522 1.530116 6.294224 7 N 3.039278 2.475538 4.418803 1.459921 5.297687 8 C 3.635475 4.887434 2.358986 6.186079 1.279522 9 O 4.756339 3.355291 5.855515 2.437540 7.123023 10 O 4.377293 3.050145 5.423161 2.402164 6.669220 11 N 4.740548 6.116924 3.659826 7.298868 2.325182 12 N 4.348072 5.302607 2.854873 6.756339 2.403314 13 C 13.657948 12.245621 14.367350 11.713107 15.711878 14 C 15.093779 13.665124 15.756152 13.169721 17.117873 15 C 13.095693 11.741335 13.707604 11.347043 15.021998 16 C 15.783853 14.325611 16.532598 13.711459 17.906371 17 N 15.176139 13.734760 15.716973 13.380571 17.103372 18 C 11.678817 10.356144 12.320607 9.956234 13.611241 19 O 16.076434 14.586246 16.808507 13.981788 18.208911 20 O 16.178720 14.751434 17.014605 14.032261 18.354188 21 O 11.390754 10.159962 12.018004 9.796622 13.244115 22 O 10.845796 9.453957 11.528308 9.009703 12.865127 23 H 1.098426 2.166666 2.149987 2.829055 2.668069 24 H 1.093955 2.160883 2.155222 2.767701 2.673633 25 H 2.171358 1.097626 2.817058 2.165205 4.147161 26 H 2.170081 1.100334 2.771634 2.158257 4.115762 27 H 2.158082 2.773915 1.104148 4.197049 2.112555 28 H 2.160844 2.761276 1.108731 4.223028 2.135005 29 H 2.751107 2.156739 4.201226 1.096566 5.101122 30 H 3.886070 3.354894 5.335778 2.039848 6.130188 31 H 3.573022 2.797977 4.760766 2.024676 5.743374 32 H 5.265651 3.858607 6.236369 3.228969 7.536332 33 H 4.649777 6.127193 3.842347 7.149803 2.393116 34 H 5.528027 6.857784 4.339200 8.091991 3.080344 35 H 5.178280 6.130584 3.734131 7.573843 3.188402 36 H 4.010708 4.714546 2.512355 6.227133 2.618728 37 H 13.750096 12.361629 14.554565 11.712379 15.869042 38 H 13.070791 11.619426 13.785977 11.079779 15.159128 39 H 15.703675 14.311490 16.359630 13.823652 17.693352 40 H 13.751482 12.447355 14.359610 12.054282 15.634644 41 H 13.224345 11.859928 13.729795 11.589541 15.065349 42 H 16.164255 14.724692 16.678657 14.389839 18.065749 43 H 14.933155 13.460742 15.478768 13.097231 16.888680 44 H 16.654840 15.214094 17.531106 14.437558 18.876511 45 H 9.948087 8.583139 10.651781 8.139434 11.968609 6 7 8 9 10 6 C 0.000000 7 N 2.484672 0.000000 8 C 7.382323 6.540403 0.000000 9 O 1.212971 2.832866 8.209697 0.000000 10 O 1.355678 3.658712 7.658128 2.252308 0.000000 11 N 8.583714 7.554593 1.405491 9.441554 8.855167 12 N 7.755017 7.254506 1.395160 8.531900 7.933265 13 C 10.264310 12.654799 16.441134 10.017512 9.405470 14 C 11.704027 14.090689 17.816749 11.402549 10.877840 15 C 9.966352 12.420361 15.671325 9.878016 8.971873 16 C 12.216451 14.511579 18.673889 11.799325 11.505596 17 N 11.912956 14.322960 17.733006 11.585286 11.112702 18 C 8.619168 11.073468 14.279773 8.629930 7.564013 19 O 12.463433 14.706113 18.983921 11.941379 11.857943 20 O 12.564883 14.812773 19.165391 12.187586 11.831969 21 O 8.566946 10.994576 13.879694 8.745276 7.398036 22 O 7.601391 10.050685 13.589038 7.489738 6.661225 23 H 4.169274 3.455694 3.804317 5.194827 4.429514 24 H 4.213608 2.673303 3.937926 4.923962 4.955004 25 H 2.639744 3.407064 5.045721 3.604228 2.679811 26 H 2.768434 2.690273 5.098305 3.255856 3.522471 27 H 5.182804 4.512699 2.787529 5.787958 5.704955 28 H 5.124944 5.008331 2.625538 5.998354 5.229204 29 H 2.135995 2.087139 6.276111 3.194493 2.528023 30 H 2.761338 1.018993 7.394049 2.998277 3.870968 31 H 2.563330 1.020583 6.934799 2.491493 3.887330 32 H 1.877850 4.345079 8.490541 2.278617 0.976972 33 H 8.530346 7.266116 1.989706 9.386545 8.879184 34 H 9.353015 8.282312 2.032316 10.149071 9.671494 35 H 8.544932 8.150214 2.034379 9.371533 8.609661 36 H 7.083293 6.845253 2.039456 7.834889 7.208139 37 H 10.283653 12.619176 16.650864 10.056955 9.423824 38 H 9.595707 11.959622 15.912922 9.253684 8.833945 39 H 12.390402 14.795495 18.369209 12.167149 11.488945 40 H 10.721197 13.168487 16.259636 10.712499 9.659389 41 H 10.208272 12.682304 15.653222 10.098228 9.235482 42 H 12.922684 15.331175 18.673194 12.586034 12.123553 43 H 11.605750 13.970707 17.540326 11.186341 10.901872 44 H 12.961340 15.140069 19.722877 12.513930 12.306262 45 H 6.769398 9.225878 12.704309 6.755185 5.766195 11 12 13 14 15 11 N 0.000000 12 N 2.324586 0.000000 13 C 17.703680 16.258430 0.000000 14 C 19.095717 17.575102 1.546145 0.000000 15 C 16.908320 15.429229 1.534792 2.545465 0.000000 16 C 19.964301 18.494006 2.507750 1.531244 3.880082 17 N 19.040402 17.384756 2.467543 1.458785 2.976822 18 C 15.496886 14.090923 2.566964 3.919562 1.511681 19 O 20.303388 18.782446 3.370703 2.435426 4.747380 20 O 20.421109 19.066080 3.024931 2.396447 4.370953 21 O 15.040915 13.713400 3.623412 4.910610 2.425570 22 O 14.848434 13.426459 2.855385 4.296035 2.388286 23 H 4.726330 4.645087 13.696172 15.165996 13.083781 24 H 4.889835 4.825403 14.309203 15.747323 13.835248 25 H 6.313390 5.264298 11.602510 13.017307 10.994395 26 H 6.397015 5.355385 12.336920 13.703294 11.888942 27 H 4.120232 2.989188 14.460975 15.806079 13.854437 28 H 3.955726 2.710191 13.822577 15.194537 13.071725 29 H 7.272840 6.957237 11.815679 13.311603 11.398852 30 H 8.334681 8.175960 12.559532 14.008962 12.405299 31 H 8.020808 7.525727 12.504891 13.893518 12.339368 32 H 9.725250 8.673359 8.501430 9.959883 8.124617 33 H 1.014487 3.191544 17.940656 19.363293 17.197013 34 H 1.015667 2.514966 18.449420 19.816365 17.650779 35 H 2.460781 1.013978 16.711169 18.014861 15.808968 36 H 3.223422 1.012109 15.329606 16.627729 14.502569 37 H 17.883592 16.555010 1.095737 2.168726 2.175804 38 H 17.204240 15.732811 1.096056 2.164457 2.165690 39 H 19.619843 18.126279 2.158442 1.096854 2.745613 40 H 17.458854 16.022972 2.184884 2.836475 1.093914 41 H 16.914123 15.317378 2.149600 2.715571 1.097481 42 H 19.981637 18.293343 3.349952 2.040363 3.829582 43 H 18.872677 17.193469 2.787934 2.024810 3.505617 44 H 20.985651 19.653511 3.848940 3.229271 5.269309 45 H 13.946712 12.581194 3.782120 5.251750 3.209159 16 17 18 19 20 16 C 0.000000 17 N 2.489191 0.000000 18 C 5.074369 4.341802 0.000000 19 O 1.211985 2.829022 5.879865 0.000000 20 O 1.352812 3.661573 5.447858 2.254567 0.000000 21 O 6.099202 5.370803 1.211146 6.987288 6.327311 22 O 5.212957 4.614351 1.360256 5.802391 5.699506 23 H 15.885968 15.322791 11.625784 16.255364 16.208735 24 H 16.357752 15.858495 12.429872 16.608765 16.730945 25 H 13.768575 13.057510 9.596939 14.079464 14.215006 26 H 14.329647 13.685610 10.569250 14.503432 14.834373 27 H 16.548874 15.693767 12.519986 16.748256 17.097321 28 H 16.050731 15.119209 11.690142 16.365900 16.555382 29 H 13.880948 13.609629 9.959568 14.236449 14.115616 30 H 14.354151 14.337280 11.066048 14.563705 14.572831 31 H 14.267738 14.063351 11.054386 14.381835 14.631970 32 H 10.566172 10.186690 6.755515 10.896179 10.922263 33 H 20.180976 19.373079 15.761861 20.524349 20.587444 34 H 20.691401 19.706855 16.262764 20.998198 21.190062 35 H 18.992298 17.806944 14.476151 19.317492 19.564981 36 H 17.552817 16.411160 13.185492 17.829301 18.151460 37 H 2.669477 3.404785 2.864729 3.659765 2.671688 38 H 2.764883 2.705363 2.781596 3.279822 3.476941 39 H 2.136479 2.085795 4.192248 3.183178 2.534416 40 H 4.199061 3.410144 2.107158 5.214799 4.473391 41 H 4.160416 2.562617 2.123960 4.854101 4.914368 42 H 2.766499 1.018916 5.259620 2.979495 3.889209 43 H 2.572383 1.020650 4.682102 2.501288 3.889910 44 H 1.881230 4.354420 6.281604 2.292390 0.977128 45 H 6.144483 5.578279 1.875201 6.734190 6.553661 21 22 23 24 25 21 O 0.000000 22 O 2.249754 0.000000 23 H 11.236514 10.883171 0.000000 24 H 12.190237 11.537809 1.758871 0.000000 25 H 9.342954 8.770594 2.505072 3.071886 0.000000 26 H 10.483646 9.584876 3.077770 2.537965 1.762983 27 H 12.314252 11.652756 3.059133 2.500992 3.149884 28 H 11.339748 10.972877 2.505434 3.064717 2.573493 29 H 9.685309 9.115488 2.566925 3.021928 2.522095 30 H 10.993164 10.047674 4.105189 3.490827 4.177311 31 H 11.081736 9.952934 4.198112 3.203034 3.713928 32 H 6.693870 5.780831 5.382693 5.827155 3.451599 33 H 15.305421 15.089147 4.556813 4.617985 6.453423 34 H 15.833681 15.597776 5.631964 5.616706 7.073714 35 H 14.039981 13.888964 5.333882 5.711186 5.981775 36 H 12.840940 12.509239 4.401556 4.635613 4.557842 37 H 3.736539 3.183880 13.729378 14.367569 11.756035 38 H 3.961058 2.523386 13.180568 13.681110 11.029181 39 H 4.987787 4.859344 15.714697 16.391146 13.621491 40 H 2.546140 3.280578 13.669296 14.519786 11.664721 41 H 2.997725 2.773379 13.273718 13.991503 11.082861 42 H 6.223615 5.616381 16.315694 16.853591 14.038485 43 H 5.808361 4.657991 15.144906 15.572153 12.837259 44 H 7.187974 6.402723 16.710006 17.157797 14.733010 45 H 2.265073 0.976404 9.950007 10.654299 7.884754 26 27 28 29 30 26 H 0.000000 27 H 2.538009 0.000000 28 H 3.060485 1.768074 0.000000 29 H 3.054020 4.711536 4.421029 0.000000 30 H 3.660824 5.502431 5.903897 2.310904 0.000000 31 H 2.605074 4.619983 5.348454 2.912822 1.619690 32 H 4.146291 6.422844 5.994805 3.453767 4.491641 33 H 6.470542 4.366823 4.333771 7.060271 7.971735 34 H 7.014706 4.593019 4.642001 8.147277 9.094923 35 H 6.253009 3.970025 3.424676 7.693403 9.049278 36 H 4.706671 2.548145 2.104600 6.500619 7.792818 37 H 12.520067 14.702456 14.048172 11.741781 12.440345 38 H 11.639025 13.816583 13.289036 11.263921 11.878842 39 H 14.410158 16.464204 15.758538 13.897792 14.703077 40 H 12.661840 14.567253 13.687746 12.027789 13.134640 41 H 11.934862 13.817479 13.057239 11.714747 12.747346 42 H 14.661881 16.643756 16.065733 14.623661 15.349765 43 H 13.341577 15.393304 14.928006 13.397825 13.991908 44 H 15.268568 17.586877 17.119364 14.545525 14.861807 45 H 8.772556 10.821652 10.097250 8.203017 9.233964 31 32 33 34 35 31 H 0.000000 32 H 4.404737 0.000000 33 H 7.793599 9.787372 0.000000 34 H 8.669130 10.515124 1.673723 0.000000 35 H 8.464136 9.343064 3.448514 2.526911 0.000000 36 H 7.055856 7.891779 4.001831 3.510357 1.682057 37 H 12.520177 8.544096 18.065500 18.667007 17.021160 38 H 11.743034 7.895512 17.433459 17.928826 16.233503 39 H 14.654857 10.602199 19.893879 20.357935 18.522609 40 H 13.148794 8.858690 17.749742 18.219864 16.354722 41 H 12.549867 8.382302 17.259901 17.612298 15.678263 42 H 15.060337 11.198961 20.332113 20.636402 18.698714 43 H 13.646403 9.953143 19.196815 19.517654 17.659825 44 H 14.926109 11.389939 21.125061 21.752759 20.186559 45 H 9.183969 4.919312 14.171470 14.714094 13.044012 36 37 38 39 40 36 H 0.000000 37 H 15.653996 0.000000 38 H 14.795381 1.763605 0.000000 39 H 17.189110 2.509878 3.058905 0.000000 40 H 15.113776 2.519012 3.082152 2.590617 0.000000 41 H 14.366315 3.065354 2.520558 3.000313 1.764452 42 H 17.314450 4.177827 3.674304 2.313007 4.066525 43 H 16.212802 3.723585 2.617430 2.913264 4.151262 44 H 18.742399 3.468215 4.118926 3.456054 5.432292 45 H 11.681866 3.977747 3.460750 5.766683 3.968627 41 42 43 44 45 41 H 0.000000 42 H 3.387077 0.000000 43 H 3.075777 1.619143 0.000000 44 H 5.789439 4.510041 4.419159 0.000000 45 H 3.594024 6.576265 5.614523 7.237315 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.476616 0.648189 -0.294679 2 6 0 5.033679 0.846383 0.178856 3 6 0 7.207013 -0.455953 0.476316 4 6 0 4.318390 2.013618 -0.541375 5 7 0 8.567043 -0.594884 -0.015657 6 6 0 2.837969 2.008126 -0.154619 7 7 0 4.967411 3.285669 -0.238017 8 6 0 9.242972 -1.634369 0.300202 9 8 0 2.322732 2.769761 0.636419 10 8 0 2.142047 1.024056 -0.775233 11 7 0 10.501042 -1.857147 -0.285491 12 7 0 8.894433 -2.642132 1.199872 13 6 0 -7.141729 -0.390260 -0.251715 14 6 0 -8.547150 -0.661235 0.333032 15 6 0 -6.404184 -1.698674 -0.567417 16 6 0 -9.287255 0.668954 0.499016 17 7 0 -8.442130 -1.406503 1.582672 18 6 0 -4.974539 -1.526413 -1.027438 19 8 0 -9.482255 1.224261 1.558505 20 8 0 -9.688519 1.183038 -0.686229 21 8 0 -4.446898 -2.134827 -1.932038 22 8 0 -4.295350 -0.615069 -0.280142 23 1 0 6.486797 0.392969 -1.362995 24 1 0 7.030221 1.585937 -0.190329 25 1 0 4.453145 -0.072165 0.023835 26 1 0 5.017070 1.051459 1.259783 27 1 0 7.205240 -0.201060 1.550639 28 1 0 6.629440 -1.397795 0.383435 29 1 0 4.380832 1.837605 -1.621920 30 1 0 4.606893 4.007628 -0.860229 31 1 0 4.680407 3.572928 0.698305 32 1 0 1.230193 1.077367 -0.428597 33 1 0 10.778340 -1.038147 -0.816085 34 1 0 11.215775 -2.114506 0.388677 35 1 0 9.221697 -3.565722 0.939045 36 1 0 7.921883 -2.645336 1.480054 37 1 0 -7.239943 0.222412 -1.154835 38 1 0 -6.563651 0.193645 0.473694 39 1 0 -9.109634 -1.266347 -0.388453 40 1 0 -6.920772 -2.269061 -1.344877 41 1 0 -6.395281 -2.317662 0.338806 42 1 0 -9.364535 -1.737430 1.861682 43 1 0 -8.158849 -0.757740 2.317916 44 1 0 -10.119050 2.037512 -0.487997 45 1 0 -3.385543 -0.611477 -0.634546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4437853 0.0310230 0.0298108 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1535.7402016632 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14236676 A.U. after 11 cycles Convg = 0.4545D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002033324 RMS 0.000205301 Step number 22 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 2.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00136 0.00230 0.00232 0.00235 Eigenvalues --- 0.00270 0.00324 0.00380 0.00468 0.00568 Eigenvalues --- 0.00785 0.01375 0.01452 0.01724 0.01871 Eigenvalues --- 0.02103 0.02431 0.02704 0.03062 0.03232 Eigenvalues --- 0.03421 0.03491 0.03596 0.03707 0.03778 Eigenvalues --- 0.03941 0.03971 0.04038 0.04161 0.04547 Eigenvalues --- 0.04638 0.04661 0.04702 0.04740 0.04755 Eigenvalues --- 0.04791 0.04886 0.05142 0.05316 0.05447 Eigenvalues --- 0.05743 0.06027 0.06281 0.06573 0.06698 Eigenvalues --- 0.08076 0.08293 0.08324 0.09961 0.11487 Eigenvalues --- 0.12024 0.12191 0.12246 0.13167 0.13511 Eigenvalues --- 0.14092 0.15433 0.15829 0.15980 0.15999 Eigenvalues --- 0.16019 0.16026 0.16057 0.16110 0.16182 Eigenvalues --- 0.16477 0.16849 0.17375 0.17809 0.19057 Eigenvalues --- 0.19223 0.19621 0.21806 0.21938 0.22029 Eigenvalues --- 0.22229 0.23150 0.24319 0.24849 0.25046 Eigenvalues --- 0.25088 0.25287 0.25642 0.26364 0.27217 Eigenvalues --- 0.27387 0.27429 0.27580 0.27939 0.28077 Eigenvalues --- 0.29613 0.34212 0.34246 0.34278 0.34301 Eigenvalues --- 0.34330 0.34372 0.34392 0.34403 0.34418 Eigenvalues --- 0.34447 0.34456 0.34541 0.35212 0.35850 Eigenvalues --- 0.37318 0.37681 0.38299 0.43989 0.44003 Eigenvalues --- 0.44023 0.44218 0.46666 0.50205 0.55334 Eigenvalues --- 0.60701 0.61136 0.61284 0.63210 0.66991 Eigenvalues --- 0.72605 0.76828 0.78757 0.86131 0.91482 Eigenvalues --- 0.92478 0.94001 0.95466 1.069011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.348 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.88548 -0.68385 -0.72072 0.41129 0.05293 DIIS coeff's: 0.17238 -0.10084 -0.06388 0.02012 0.00167 DIIS coeff's: 0.02209 0.00333 Cosine: 0.788 > 0.500 Length: 2.011 GDIIS step was calculated using 12 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02979224 RMS(Int)= 0.00021775 Iteration 2 RMS(Cart)= 0.00038133 RMS(Int)= 0.00002320 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002320 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89417 -0.00003 0.00026 -0.00016 0.00010 2.89427 R2 2.89507 -0.00001 -0.00025 -0.00001 -0.00026 2.89481 R3 2.07572 -0.00001 -0.00003 0.00001 -0.00003 2.07570 R4 2.06728 -0.00000 -0.00008 0.00006 -0.00002 2.06726 R5 2.92316 0.00001 0.00033 -0.00027 0.00006 2.92322 R6 2.07421 -0.00001 -0.00023 0.00014 -0.00009 2.07412 R7 2.07933 0.00002 -0.00007 0.00002 -0.00005 2.07928 R8 2.74565 -0.00016 0.00105 -0.00031 0.00075 2.74640 R9 2.08654 0.00009 0.00007 0.00002 0.00009 2.08663 R10 2.09520 -0.00001 -0.00043 0.00005 -0.00038 2.09482 R11 2.89150 -0.00025 0.00069 -0.00018 0.00051 2.89201 R12 2.75885 -0.00030 -0.00083 -0.00028 -0.00110 2.75775 R13 2.07221 0.00006 0.00002 0.00009 0.00010 2.07231 R14 2.41795 0.00027 0.00039 -0.00013 0.00026 2.41820 R15 2.29218 -0.00043 -0.00027 0.00010 -0.00017 2.29201 R16 2.56186 0.00058 -0.00089 0.00087 -0.00002 2.56184 R17 1.92562 0.00005 0.00009 -0.00007 0.00002 1.92564 R18 1.92862 0.00003 0.00009 -0.00009 0.00000 1.92863 R19 2.65599 -0.00203 -0.00160 -0.00147 -0.00307 2.65292 R20 2.63647 0.00051 0.00082 0.00029 0.00111 2.63758 R21 1.84621 -0.00073 0.00065 -0.00049 0.00016 1.84637 R22 10.89653 0.00008 0.06966 0.04374 0.11341 11.00994 R23 1.91710 0.00014 0.00019 -0.00029 -0.00010 1.91701 R24 1.91933 0.00031 0.00008 -0.00017 -0.00009 1.91924 R25 1.91614 -0.00037 -0.00084 0.00011 -0.00073 1.91541 R26 1.91261 -0.00041 -0.00099 0.00019 -0.00080 1.91181 R27 2.92179 0.00017 -0.00059 0.00017 -0.00042 2.92137 R28 2.90034 0.00006 0.00119 0.00045 0.00164 2.90198 R29 2.07064 -0.00008 -0.00043 0.00005 -0.00038 2.07026 R30 2.07125 0.00005 0.00016 0.00020 0.00036 2.07160 R31 2.89363 -0.00030 0.00152 -0.00033 0.00119 2.89483 R32 2.75670 -0.00007 -0.00099 -0.00009 -0.00107 2.75563 R33 2.07275 0.00003 0.00025 0.00014 0.00040 2.07315 R34 2.85666 -0.00019 -0.00051 -0.00019 -0.00070 2.85596 R35 2.06720 0.00007 -0.00036 0.00014 -0.00023 2.06697 R36 2.07394 -0.00012 -0.00035 -0.00048 -0.00083 2.07310 R37 2.29032 -0.00034 -0.00093 0.00027 -0.00066 2.28966 R38 2.55644 0.00104 0.00073 0.00104 0.00177 2.55822 R39 1.92547 -0.00004 0.00042 -0.00037 0.00005 1.92552 R40 1.92875 0.00005 0.00034 -0.00024 0.00010 1.92884 R41 2.28873 -0.00022 0.00012 -0.00005 0.00007 2.28881 R42 2.57051 0.00011 -0.00051 0.00076 0.00025 2.57076 R43 1.84650 -0.00069 -0.00005 -0.00034 -0.00039 1.84611 R44 10.92419 0.00005 0.06904 0.04335 0.11239 11.03658 R45 1.84514 -0.00067 0.00076 -0.00054 0.00022 1.84536 A1 1.96800 0.00002 0.00087 -0.00049 0.00038 1.96838 A2 1.91720 -0.00002 -0.00016 -0.00000 -0.00016 1.91704 A3 1.91385 0.00004 0.00029 0.00012 0.00041 1.91426 A4 1.89398 0.00000 -0.00088 0.00069 -0.00019 1.89379 A5 1.90555 -0.00002 -0.00001 -0.00020 -0.00021 1.90534 A6 1.86216 -0.00001 -0.00018 -0.00010 -0.00027 1.86188 A7 1.97072 -0.00001 -0.00050 0.00044 -0.00006 1.97066 A8 1.92446 0.00001 -0.00065 0.00041 -0.00024 1.92422 A9 1.91992 0.00001 0.00071 -0.00041 0.00030 1.92022 A10 1.89773 -0.00004 -0.00028 -0.00013 -0.00041 1.89732 A11 1.88576 0.00004 0.00041 0.00002 0.00043 1.88619 A12 1.86160 -0.00001 0.00038 -0.00038 -0.00001 1.86160 A13 1.92280 0.00003 -0.00061 0.00019 -0.00042 1.92238 A14 1.89919 -0.00002 0.00037 0.00006 0.00043 1.89962 A15 1.89834 -0.00001 0.00080 -0.00054 0.00026 1.89859 A16 1.93161 0.00002 0.00039 -0.00023 0.00017 1.93178 A17 1.95846 -0.00002 -0.00138 0.00067 -0.00071 1.95775 A18 1.85123 -0.00000 0.00051 -0.00017 0.00034 1.85157 A19 1.90392 -0.00003 -0.00010 0.00014 0.00005 1.90397 A20 1.93388 -0.00001 0.00057 -0.00039 0.00022 1.93410 A21 1.88741 -0.00000 -0.00034 0.00013 -0.00023 1.88718 A22 1.96138 0.00009 0.00066 -0.00025 0.00047 1.96185 A23 1.87925 -0.00005 -0.00130 0.00058 -0.00073 1.87853 A24 1.89578 -0.00000 0.00033 -0.00018 0.00016 1.89594 A25 2.08126 -0.00008 -0.00038 -0.00041 -0.00080 2.08046 A26 2.18164 0.00016 -0.00092 0.00038 -0.00053 2.18112 A27 1.96444 -0.00010 0.00018 0.00008 0.00028 1.96473 A28 2.13683 -0.00006 0.00069 -0.00047 0.00025 2.13707 A29 1.91045 0.00004 0.00062 -0.00012 0.00049 1.91095 A30 1.88690 0.00008 0.00038 0.00041 0.00079 1.88769 A31 1.83515 -0.00001 0.00095 -0.00023 0.00072 1.83588 A32 2.09296 0.00017 0.00144 -0.00039 0.00105 2.09402 A33 2.23196 -0.00017 -0.00091 -0.00024 -0.00114 2.23082 A34 1.95826 0.00001 -0.00054 0.00062 0.00009 1.95835 A35 1.85156 0.00000 0.00113 -0.00055 0.00058 1.85213 A36 2.32790 -0.00003 -0.00005 -0.00086 -0.00090 2.32700 A37 0.47803 -0.00004 -0.00096 -0.00017 -0.00117 0.47686 A38 1.91204 0.00032 0.00297 -0.00103 0.00204 1.91408 A39 1.97518 -0.00002 0.00238 -0.00012 0.00235 1.97754 A40 1.93839 -0.00009 0.00058 0.00025 0.00100 1.93940 A41 1.99482 -0.00008 -0.00022 0.00049 0.00031 1.99513 A42 2.00519 -0.00007 0.00050 0.00053 0.00106 2.00624 A43 1.95893 0.00002 0.00189 -0.00013 0.00181 1.96074 A44 1.94464 0.00014 0.00144 -0.00013 0.00131 1.94595 A45 1.90523 -0.00005 -0.00077 0.00032 -0.00045 1.90478 A46 1.89914 -0.00001 0.00073 -0.00003 0.00070 1.89984 A47 1.92859 -0.00007 -0.00106 0.00017 -0.00090 1.92769 A48 1.91436 -0.00004 -0.00071 -0.00039 -0.00110 1.91326 A49 1.87014 0.00002 0.00035 0.00007 0.00042 1.87056 A50 1.90508 -0.00004 0.00092 0.00115 0.00207 1.90715 A51 1.92631 0.00018 0.00145 0.00006 0.00154 1.92785 A52 1.89026 -0.00002 0.00010 -0.00031 -0.00023 1.89003 A53 1.96681 -0.00012 0.00063 -0.00090 -0.00024 1.96657 A54 1.87830 -0.00004 -0.00272 -0.00024 -0.00296 1.87534 A55 1.89499 0.00004 -0.00058 0.00024 -0.00033 1.89466 A56 2.00416 -0.00027 -0.00478 -0.00250 -0.00728 1.99687 A57 1.94311 0.00000 -0.00110 -0.00018 -0.00130 1.94181 A58 1.89111 0.00007 0.00043 -0.00031 0.00014 1.89125 A59 1.86476 0.00011 -0.00011 0.00143 0.00129 1.86605 A60 1.88376 0.00012 0.00293 0.00095 0.00391 1.88766 A61 1.87193 -0.00001 0.00327 0.00086 0.00412 1.87605 A62 2.17796 0.00015 0.00075 -0.00020 0.00055 2.17851 A63 1.95898 0.00007 -0.00016 -0.00001 -0.00017 1.95881 A64 2.14606 -0.00022 -0.00055 0.00022 -0.00033 2.14574 A65 1.91275 0.00004 -0.00003 0.00008 0.00006 1.91280 A66 1.88845 0.00003 0.00080 0.00079 0.00159 1.89004 A67 1.83428 0.00006 -0.00054 0.00056 0.00002 1.83430 A68 2.19205 0.00022 0.00159 0.00096 0.00254 2.19459 A69 1.96208 -0.00021 -0.00136 -0.00132 -0.00269 1.95939 A70 2.12865 -0.00000 -0.00013 0.00048 0.00033 2.12898 A71 1.86007 -0.00019 -0.00049 -0.00018 -0.00068 1.85940 A72 2.29068 0.00005 0.00044 -0.00003 0.00039 2.29107 A73 1.84244 0.00002 0.00071 -0.00019 0.00054 1.84297 A74 0.44863 0.00003 -0.00028 0.00016 -0.00015 0.44848 A75 2.65786 0.00005 0.00085 0.00012 0.00092 2.65878 A76 2.69781 -0.00005 -0.00019 -0.00039 -0.00062 2.69719 D1 3.08455 0.00005 0.00493 -0.00204 0.00289 3.08744 D2 -1.07193 -0.00000 0.00374 -0.00160 0.00214 -1.06979 D3 0.97649 -0.00001 0.00424 -0.00207 0.00217 0.97865 D4 -1.08383 0.00005 0.00428 -0.00149 0.00279 -1.08104 D5 1.04288 -0.00000 0.00309 -0.00106 0.00203 1.04491 D6 3.09129 -0.00001 0.00359 -0.00153 0.00207 3.09336 D7 0.95734 0.00004 0.00414 -0.00154 0.00260 0.95994 D8 3.08404 -0.00001 0.00295 -0.00111 0.00185 3.08589 D9 -1.15073 -0.00002 0.00346 -0.00158 0.00188 -1.14885 D10 -3.14034 -0.00004 -0.00341 0.00209 -0.00132 3.14153 D11 -1.01978 -0.00001 -0.00306 0.00195 -0.00110 -1.02088 D12 0.98952 -0.00002 -0.00182 0.00149 -0.00033 0.98919 D13 1.01488 -0.00003 -0.00316 0.00193 -0.00123 1.01365 D14 3.13544 0.00001 -0.00281 0.00179 -0.00101 3.13442 D15 -1.13844 -0.00001 -0.00157 0.00133 -0.00024 -1.13868 D16 -1.00844 -0.00000 -0.00246 0.00177 -0.00069 -1.00913 D17 1.11211 0.00003 -0.00211 0.00164 -0.00047 1.11164 D18 3.12142 0.00002 -0.00088 0.00118 0.00030 3.12172 D19 3.00150 -0.00007 -0.00230 0.00293 0.00065 3.00215 D20 -1.11356 0.00001 -0.00102 0.00246 0.00143 -1.11214 D21 0.96235 -0.00000 -0.00049 0.00209 0.00161 0.96396 D22 0.85981 -0.00005 -0.00093 0.00221 0.00129 0.86110 D23 3.02793 0.00003 0.00035 0.00174 0.00207 3.03001 D24 -1.17934 0.00002 0.00088 0.00137 0.00226 -1.17708 D25 -1.15427 -0.00004 -0.00144 0.00272 0.00129 -1.15298 D26 1.01385 0.00004 -0.00016 0.00224 0.00207 1.01592 D27 3.08976 0.00003 0.00037 0.00188 0.00225 3.09201 D28 -2.88957 -0.00001 -0.00529 -0.00176 -0.00706 -2.89663 D29 1.29247 -0.00002 -0.00562 -0.00181 -0.00743 1.28504 D30 -0.77171 -0.00002 -0.00564 -0.00187 -0.00751 -0.77922 D31 1.80417 0.00006 0.00884 -0.00157 0.00725 1.81142 D32 -1.31284 0.00007 0.00852 -0.00132 0.00718 -1.30567 D33 -0.34766 0.00003 0.00762 -0.00101 0.00661 -0.34106 D34 2.81850 0.00004 0.00729 -0.00076 0.00654 2.82504 D35 -2.43468 0.00001 0.00760 -0.00101 0.00660 -2.42808 D36 0.73149 0.00002 0.00728 -0.00077 0.00653 0.73802 D37 2.94372 0.00006 0.00554 0.00504 0.01058 2.95429 D38 -1.34935 0.00011 0.00718 0.00493 0.01211 -1.33725 D39 -1.20450 0.00008 0.00636 0.00477 0.01114 -1.19336 D40 0.78562 0.00013 0.00800 0.00466 0.01266 0.79828 D41 0.87287 0.00007 0.00541 0.00522 0.01063 0.88349 D42 2.86298 0.00012 0.00705 0.00511 0.01216 2.87514 D43 3.01769 -0.00001 0.00021 -0.00051 -0.00030 3.01739 D44 -0.12677 -0.00002 -0.00197 0.00100 -0.00097 -0.12775 D45 3.09142 0.00008 0.00196 -0.00002 0.00197 3.09340 D46 3.13852 0.00006 0.00424 0.00183 0.00606 -3.13861 D47 -0.02632 0.00009 0.00170 0.00021 0.00192 -0.02440 D48 0.02078 0.00007 0.00398 0.00205 0.00600 0.02678 D49 0.15092 -0.00006 -0.01304 0.00196 -0.01101 0.13991 D50 2.32434 0.00004 -0.00776 0.00142 -0.00640 2.31794 D51 -2.98823 -0.00005 -0.01117 0.00068 -0.01043 -2.99866 D52 -0.81481 0.00005 -0.00590 0.00014 -0.00583 -0.82063 D53 2.54311 -0.00007 0.00854 -0.00096 0.00756 2.55068 D54 0.24191 0.00006 0.00524 -0.00181 0.00344 0.24534 D55 -0.60116 -0.00008 0.00650 0.00045 0.00694 -0.59423 D56 -2.90237 0.00005 0.00320 -0.00040 0.00281 -2.89956 D57 3.08390 0.00003 0.00162 -0.00034 0.00123 3.08513 D58 0.01676 0.00000 0.00530 0.00267 0.00794 0.02470 D59 -0.20618 -0.00000 -0.03988 -0.02147 -0.06132 -0.26751 D60 -0.10770 -0.00004 -0.03499 -0.01755 -0.05253 -0.16023 D61 -3.04516 0.00004 0.00019 -0.00114 -0.00096 -3.04611 D62 1.06736 0.00010 -0.00231 -0.00083 -0.00313 1.06422 D63 -1.00492 -0.00004 -0.00251 -0.00097 -0.00348 -1.00840 D64 -0.91036 0.00001 -0.00073 -0.00079 -0.00153 -0.91189 D65 -3.08103 0.00007 -0.00323 -0.00048 -0.00371 -3.08474 D66 1.12988 -0.00007 -0.00343 -0.00062 -0.00405 1.12582 D67 1.12517 0.00001 -0.00033 -0.00054 -0.00088 1.12429 D68 -1.04550 0.00006 -0.00283 -0.00024 -0.00306 -1.04856 D69 -3.11777 -0.00007 -0.00303 -0.00037 -0.00341 -3.12118 D70 -3.05036 -0.00006 -0.00645 0.00140 -0.00503 -3.05540 D71 1.11115 -0.00000 -0.00185 0.00150 -0.00036 1.11079 D72 -0.94332 -0.00003 -0.00546 0.00074 -0.00472 -0.94805 D73 1.11155 -0.00004 -0.00571 0.00097 -0.00473 1.10681 D74 -1.01013 0.00002 -0.00112 0.00106 -0.00006 -1.01019 D75 -3.06460 -0.00001 -0.00472 0.00031 -0.00442 -3.06902 D76 -0.94642 -0.00000 -0.00507 0.00102 -0.00404 -0.95046 D77 -3.06810 0.00005 -0.00047 0.00111 0.00063 -3.06746 D78 1.16062 0.00002 -0.00408 0.00036 -0.00373 1.15689 D79 -1.84406 -0.00007 -0.02813 -0.00451 -0.03263 -1.87669 D80 1.27782 -0.00014 -0.02581 -0.00373 -0.02952 1.24829 D81 0.30264 0.00005 -0.02509 -0.00422 -0.02932 0.27332 D82 -2.85867 -0.00002 -0.02277 -0.00344 -0.02621 -2.88488 D83 2.39132 -0.00000 -0.02718 -0.00463 -0.03182 2.35950 D84 -0.76999 -0.00007 -0.02486 -0.00384 -0.02872 -0.79870 D85 -2.94776 0.00003 -0.01070 0.00069 -0.01001 -2.95777 D86 1.34433 -0.00008 -0.01049 -0.00044 -0.01092 1.33341 D87 1.20063 0.00004 -0.01344 -0.00020 -0.01365 1.18698 D88 -0.79047 -0.00007 -0.01323 -0.00133 -0.01456 -0.80503 D89 -0.87837 0.00013 -0.01009 0.00049 -0.00960 -0.88797 D90 -2.86947 0.00002 -0.00987 -0.00063 -0.01051 -2.87997 D91 -2.40531 0.00016 0.04072 0.01990 0.06061 -2.34469 D92 0.76645 0.00007 0.03763 0.01519 0.05281 0.81926 D93 -0.24150 0.00006 0.03594 0.01907 0.05501 -0.18649 D94 2.93026 -0.00003 0.03286 0.01435 0.04721 2.97747 D95 1.76680 0.00016 0.04110 0.02124 0.06235 1.82916 D96 -1.34462 0.00007 0.03802 0.01652 0.05455 -1.29007 D97 -3.10786 0.00008 -0.00139 -0.00089 -0.00229 -3.11015 D98 0.01444 0.00002 0.00089 -0.00013 0.00076 0.01520 D99 3.07924 0.00011 0.00272 0.00422 0.00692 3.08616 D100 3.10059 0.00015 0.00250 0.00428 0.00680 3.10739 D101 -0.03344 0.00002 -0.00027 -0.00031 -0.00060 -0.03404 D102 -0.01209 0.00006 -0.00049 -0.00025 -0.00072 -0.01281 D103 -0.05775 0.00002 -0.03470 -0.01705 -0.05173 -0.10948 D104 -0.10517 -0.00005 -0.03423 -0.01718 -0.05148 -0.15665 D105 -3.08531 0.00005 0.00569 0.00313 0.00879 -3.07653 D106 0.01927 -0.00000 0.00607 0.00303 0.00899 0.02826 Item Value Threshold Converged? Maximum Force 0.002033 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.127885 0.010000 NO RMS Displacement 0.029896 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531584 0.000000 3 C 1.531870 2.551320 0.000000 4 C 2.565789 1.546900 3.934482 0.000000 5 N 2.447901 3.821245 1.453331 5.013102 0.000000 6 C 3.887364 2.506677 5.055988 1.530385 6.294572 7 N 3.038375 2.475276 4.419466 1.459338 5.297884 8 C 3.635958 4.888035 2.358900 6.186584 1.279657 9 O 4.758339 3.358273 5.859704 2.437378 7.126436 10 O 4.375233 3.046526 5.418453 2.402609 6.665389 11 N 4.740880 6.116943 3.658818 7.299194 2.324574 12 N 4.347641 5.301973 2.853334 6.755870 2.403297 13 C 13.722523 12.310169 14.432041 11.775476 15.776139 14 C 15.155774 13.726716 15.818691 13.228860 17.180294 15 C 13.157308 11.801907 13.768311 11.406023 15.083015 16 C 15.849201 14.391263 16.599091 13.774432 17.972218 17 N 15.234762 13.792261 15.777497 13.434071 17.164288 18 C 11.744147 10.420277 12.386222 10.016736 13.676967 19 O 16.166756 14.677083 16.900418 14.069640 18.300116 20 O 16.218462 14.791845 17.055581 14.070015 18.394099 21 O 11.464513 10.231603 12.097605 9.856915 13.323447 22 O 10.903757 9.511257 11.581807 9.069950 12.919253 23 H 1.098411 2.166585 2.149715 2.827628 2.667002 24 H 1.093947 2.161224 2.154944 2.769194 2.673415 25 H 2.171196 1.097579 2.816225 2.164890 4.146420 26 H 2.170328 1.100306 2.773221 2.158585 4.117584 27 H 2.158317 2.775140 1.104195 4.199043 2.113053 28 H 2.160769 2.761610 1.108532 4.222616 2.134701 29 H 2.751614 2.156633 4.200757 1.096620 5.100426 30 H 3.889868 3.355710 5.339996 2.039681 6.135567 31 H 3.564070 2.792387 4.752605 2.024718 5.734332 32 H 5.265057 3.857134 6.233927 3.229736 7.534400 33 H 4.650621 6.128090 3.843276 7.150445 2.393952 34 H 5.526685 6.857044 4.338537 8.090615 3.079333 35 H 5.181849 6.133867 3.734876 7.577825 3.189643 36 H 4.011056 4.714692 2.511524 6.227458 2.619395 37 H 13.819435 12.431577 14.622789 11.781758 15.936414 38 H 13.132175 11.681081 13.849266 11.137348 15.221679 39 H 15.768413 14.375544 16.423728 13.886400 17.757571 40 H 13.815421 12.509901 14.421040 12.116907 15.696711 41 H 13.275577 11.909251 13.781362 11.635929 15.117842 42 H 16.223264 14.782046 16.739938 14.442798 18.127830 43 H 14.979150 13.505891 15.527631 13.137701 16.937729 44 H 16.700375 15.260621 17.578115 14.481399 18.922229 45 H 10.009123 8.643293 10.710311 8.199486 12.027527 6 7 8 9 10 6 C 0.000000 7 N 2.484812 0.000000 8 C 7.383215 6.540339 0.000000 9 O 1.212879 2.831771 8.213629 0.000000 10 O 1.355665 3.659732 7.654902 2.252369 0.000000 11 N 8.584083 7.554812 1.403865 9.444514 8.851774 12 N 7.754921 7.252576 1.395747 8.535039 7.928894 13 C 10.326499 12.716010 16.507104 10.079254 9.468064 14 C 11.762645 14.148290 17.881208 11.460418 10.937136 15 C 10.024022 12.477518 15.734083 9.933809 9.030704 16 C 12.279608 14.573798 18.741619 11.862797 11.568764 17 N 11.965062 14.373813 17.796777 11.636001 11.165479 18 C 8.677798 11.131164 14.348074 8.685496 7.624595 19 O 12.551479 14.793956 19.076572 12.030884 11.944312 20 O 12.603325 14.849892 19.207578 12.226256 11.871351 21 O 8.623595 11.048967 13.965628 8.796446 7.458516 22 O 7.660976 10.110799 13.642262 7.548005 6.721002 23 H 4.168913 3.452127 3.806132 5.194937 4.428888 24 H 4.214919 2.673848 3.936990 4.925750 4.955031 25 H 2.640141 3.406540 5.046155 3.608318 2.674489 26 H 2.768390 2.691487 5.099168 3.260203 3.516810 27 H 5.184855 4.516083 2.784539 5.794782 5.700466 28 H 5.125081 5.008360 2.626758 6.003054 5.223080 29 H 2.135726 2.086792 6.276728 3.192581 2.530155 30 H 2.756766 1.019005 7.399188 2.986919 3.871209 31 H 2.569024 1.020585 6.924677 2.499448 3.892152 32 H 1.878289 4.346128 8.489262 2.279343 0.977056 33 H 8.530971 7.268790 1.989618 9.390578 8.874895 34 H 9.352494 8.279297 2.032354 10.151087 9.667967 35 H 8.549310 8.151750 2.034794 9.378412 8.610672 36 H 7.083970 6.844289 2.040312 7.839323 7.203803 37 H 10.353633 12.688728 16.719136 10.127339 9.493766 38 H 9.653211 12.015736 15.977768 9.311346 8.891140 39 H 12.452440 14.856870 18.435160 12.227969 11.552127 40 H 10.782274 13.229726 16.322908 10.771295 9.722012 41 H 10.252383 12.725875 15.708360 10.139764 9.280867 42 H 12.973830 15.380562 18.738648 12.634686 12.176465 43 H 11.644998 14.008829 17.592374 11.225002 10.941008 44 H 13.006142 15.183765 19.770661 12.559482 12.351540 45 H 6.828008 9.284272 12.763648 6.810771 5.826207 11 12 13 14 15 11 N 0.000000 12 N 2.323787 0.000000 13 C 17.767520 16.325528 0.000000 14 C 19.158232 17.640864 1.545924 0.000000 15 C 16.969437 15.492679 1.535660 2.547136 0.000000 16 C 20.029764 18.563194 2.509932 1.531876 3.883336 17 N 19.102427 17.450410 2.468215 1.458217 2.978146 18 C 15.563363 14.160974 2.561392 3.916933 1.511309 19 O 20.393637 18.875981 3.386399 2.436048 4.760083 20 O 20.460868 19.110613 3.010837 2.397605 4.363313 21 O 15.124402 13.806176 3.603585 4.900428 2.426821 22 O 14.900580 13.476781 2.866992 4.300173 2.385932 23 H 4.727752 4.648282 13.760196 15.228054 13.146619 24 H 4.889795 4.822171 14.373979 15.809018 13.896777 25 H 6.312603 5.264809 11.667767 13.080167 11.056073 26 H 6.397340 5.353360 12.401180 13.764166 11.947457 27 H 4.116990 2.981205 14.526874 15.869348 13.914649 28 H 3.954512 2.712873 13.887060 15.257532 13.132451 29 H 7.273472 6.957786 11.875626 13.368941 11.457086 30 H 8.341307 8.178277 12.612179 14.057772 12.455324 31 H 8.010817 7.513035 12.574969 13.959480 12.403036 32 H 9.723413 8.671158 8.564113 10.018978 8.182594 33 H 1.014437 3.192425 18.001193 19.422552 17.254521 34 H 1.015619 2.517934 18.516365 19.882103 17.714995 35 H 2.458764 1.013590 16.783125 18.085789 15.877877 36 H 3.222193 1.011685 15.397278 16.694027 14.566092 37 H 17.949553 16.623819 1.095533 2.168047 2.175769 38 H 17.266670 15.799618 1.096244 2.164923 2.165787 39 H 19.684074 18.193063 2.158228 1.097064 2.748859 40 H 17.520808 16.086146 2.184630 2.837182 1.093794 41 H 16.967953 15.373828 2.150137 2.719771 1.097040 42 H 20.045692 18.360939 3.351142 2.039919 3.835610 43 H 18.922793 17.247727 2.784626 2.025460 3.499183 44 H 21.030870 19.703511 3.840421 3.229958 5.264998 45 H 14.004720 12.639297 3.785508 5.252188 3.207903 16 17 18 19 20 16 C 0.000000 17 N 2.489060 0.000000 18 C 5.071065 4.343956 0.000000 19 O 1.211637 2.825530 5.892518 0.000000 20 O 1.353749 3.665348 5.424685 2.254904 0.000000 21 O 6.079022 5.380831 1.211184 6.985449 6.277156 22 O 5.226407 4.605916 1.360390 5.832986 5.699203 23 H 15.949996 15.382213 11.691786 16.343452 16.246787 24 H 16.423224 15.915653 12.494584 16.699517 16.770981 25 H 13.834966 13.117472 9.662842 14.170450 14.256176 26 H 14.395941 13.741854 10.631694 14.595783 14.875895 27 H 16.617448 15.754312 12.585462 16.842997 17.140897 28 H 16.117281 15.181502 11.756203 16.457409 16.596445 29 H 13.940897 13.661869 10.018649 14.320310 14.150130 30 H 14.406714 14.378343 11.115649 14.640815 14.600846 31 H 14.340195 14.121065 11.118539 14.480537 14.680396 32 H 10.629593 10.238783 6.814753 10.982909 10.962051 33 H 20.243518 19.431826 15.823744 20.612650 20.623363 34 H 20.759991 19.772552 16.332619 21.091664 21.232876 35 H 19.066119 17.878145 14.552113 19.414657 19.614765 36 H 17.622854 16.477342 13.255813 17.923676 18.197115 37 H 2.672229 3.404741 2.854859 3.677757 2.652216 38 H 2.767560 2.708528 2.775044 3.304207 3.457243 39 H 2.134964 2.085218 4.191423 3.174592 2.543039 40 H 4.201304 3.409305 2.107714 5.221332 4.470741 41 H 4.164812 2.567033 2.126209 4.864826 4.911929 42 H 2.760031 1.018940 5.266070 2.955988 3.896949 43 H 2.578966 1.020700 4.674721 2.513007 3.894977 44 H 1.881437 4.356559 6.262896 2.292117 0.976920 45 H 6.149635 5.573675 1.875766 6.758942 6.539463 21 22 23 24 25 21 O 0.000000 22 O 2.250114 0.000000 23 H 11.309593 10.942916 0.000000 24 H 12.260814 11.597407 1.758673 0.000000 25 H 9.419487 8.826846 2.505492 3.072004 0.000000 26 H 10.555193 9.638855 3.077880 2.537870 1.762919 27 H 12.394736 11.705080 3.059183 2.500899 3.149705 28 H 11.422769 11.024145 2.505355 3.064465 2.572754 29 H 9.742091 9.176037 2.565717 3.025070 2.520692 30 H 11.035748 10.102870 4.107771 3.497337 4.177266 31 H 11.143061 10.018821 4.189035 3.193064 3.710446 32 H 6.751393 5.840305 5.383081 5.827960 3.449524 33 H 15.380133 15.140466 4.554625 4.621125 6.451649 34 H 15.922443 15.651390 5.632054 5.612758 7.073811 35 H 14.141113 13.943156 5.342614 5.711311 5.986811 36 H 12.934851 12.558910 4.405589 4.633181 4.559239 37 H 3.695440 3.210021 13.797348 14.438330 11.825343 38 H 3.943461 2.530747 13.240346 13.742162 11.092029 39 H 4.978172 4.866238 15.780251 16.455939 13.686496 40 H 2.544871 3.283091 13.735359 14.584229 11.727759 41 H 3.022167 2.748558 13.327135 14.041527 11.134509 42 H 6.240180 5.609539 16.376362 16.910456 14.099072 43 H 5.808716 4.638486 15.190975 15.616575 12.884903 44 H 7.139922 6.409699 16.753142 17.203891 14.779954 45 H 2.266103 0.976520 10.012166 10.716010 7.945018 26 27 28 29 30 26 H 0.000000 27 H 2.540784 0.000000 28 H 3.062475 1.768178 0.000000 29 H 3.054212 4.712821 4.419097 0.000000 30 H 3.660609 5.507885 5.906619 2.314487 0.000000 31 H 2.599099 4.613539 5.341514 2.914053 1.620150 32 H 4.142983 6.420798 5.991499 3.455049 4.489405 33 H 6.474303 4.369754 4.331494 7.059181 7.980880 34 H 7.014100 4.589465 4.643856 8.146347 9.097592 35 H 6.253504 3.962810 3.429979 7.699303 9.055768 36 H 4.705249 2.540298 2.108929 6.501734 7.795123 37 H 12.590338 14.772646 14.114850 11.808145 12.502407 38 H 11.701586 13.882060 13.352720 11.317876 11.924492 39 H 14.472701 16.528335 15.822688 13.959541 14.756963 40 H 12.721421 14.627405 13.748511 12.090699 13.190441 41 H 11.981418 13.867673 13.110206 11.761182 12.783122 42 H 14.717147 16.704255 16.129551 14.676241 15.389250 43 H 13.386345 15.442989 14.978855 13.436371 14.019334 44 H 15.316851 17.637142 17.166181 14.585533 14.895949 45 H 8.829919 10.879475 10.154445 8.262525 9.285800 31 32 33 34 35 31 H 0.000000 32 H 4.411262 0.000000 33 H 7.787759 9.784677 0.000000 34 H 8.655332 10.513515 1.674219 0.000000 35 H 8.454477 9.346021 3.446628 2.527719 0.000000 36 H 7.044764 7.889844 4.002225 3.512875 1.682403 37 H 12.599916 8.614519 18.128330 18.735755 17.094290 38 H 11.808847 7.953057 17.492612 17.994651 16.304996 39 H 14.724011 10.664898 19.954659 20.425249 18.594783 40 H 13.215903 8.920045 17.808059 18.284653 16.423482 41 H 12.598508 8.426174 17.309979 17.669568 15.740846 42 H 15.115729 11.250822 20.392638 20.704122 18.772515 43 H 13.692045 9.991786 19.244037 19.571544 17.719294 44 H 14.981994 11.435776 21.166822 21.800912 20.241392 45 H 9.248085 4.978392 14.227284 14.774105 13.106690 36 37 38 39 40 36 H 0.000000 37 H 15.723342 0.000000 38 H 14.863165 1.763869 0.000000 39 H 17.256125 2.507527 3.059362 0.000000 40 H 15.176596 2.517768 3.081616 2.593095 0.000000 41 H 14.422783 3.065170 2.518946 3.008279 1.766674 42 H 17.382444 4.177542 3.675708 2.315537 4.072133 43 H 16.267863 3.722295 2.615194 2.914645 4.144848 44 H 18.793640 3.457508 4.105489 3.460628 5.431499 45 H 11.739643 3.988401 3.459778 5.770085 3.971265 41 42 43 44 45 41 H 0.000000 42 H 3.398320 0.000000 43 H 3.068322 1.619215 0.000000 44 H 5.788415 4.512069 4.425111 0.000000 45 H 3.579977 6.573673 5.598484 7.229568 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.505658 0.647300 -0.294338 2 6 0 5.062836 0.843923 0.180376 3 6 0 7.236468 -0.459784 0.471760 4 6 0 4.346328 2.011542 -0.538082 5 7 0 8.595956 -0.597440 -0.023232 6 6 0 2.866061 2.005242 -0.149691 7 7 0 4.995392 3.283084 -0.235484 8 6 0 9.274100 -1.634999 0.294752 9 8 0 2.350596 2.770850 0.637211 10 8 0 2.171298 1.016049 -0.763392 11 7 0 10.529810 -1.859119 -0.291593 12 7 0 8.927811 -2.639363 1.199986 13 6 0 -7.177200 -0.394500 -0.253309 14 6 0 -8.580409 -0.659219 0.338982 15 6 0 -6.436902 -1.705857 -0.554230 16 6 0 -9.324027 0.671341 0.491589 17 7 0 -8.473371 -1.390792 1.595859 18 6 0 -5.012615 -1.524972 -1.026186 19 8 0 -9.545531 1.222969 1.547386 20 8 0 -9.698641 1.188569 -0.702051 21 8 0 -4.500035 -2.095618 -1.963519 22 8 0 -4.321170 -0.644973 -0.252774 23 1 0 6.515319 0.396159 -1.363609 24 1 0 7.059753 1.584402 -0.186919 25 1 0 4.482890 -0.074684 0.023844 26 1 0 5.046394 1.046999 1.261655 27 1 0 7.236481 -0.209036 1.547107 28 1 0 6.659028 -1.401171 0.375861 29 1 0 4.406920 1.835751 -1.618823 30 1 0 4.626706 4.007663 -0.849834 31 1 0 4.719579 3.564855 0.705859 32 1 0 1.259084 1.070471 -0.417643 33 1 0 10.802755 -1.047102 -0.834927 34 1 0 11.248811 -2.107757 0.381237 35 1 0 9.260479 -3.562597 0.946342 36 1 0 7.955805 -2.644452 1.480490 37 1 0 -7.279269 0.205169 -1.164447 38 1 0 -6.597074 0.199910 0.462150 39 1 0 -9.145326 -1.271842 -0.374537 40 1 0 -6.955418 -2.286680 -1.322456 41 1 0 -6.419579 -2.310730 0.360825 42 1 0 -9.396777 -1.709878 1.885243 43 1 0 -8.177967 -0.737685 2.322507 44 1 0 -10.135015 2.041446 -0.510866 45 1 0 -3.416699 -0.626678 -0.620455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4443706 0.0307597 0.0295756 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1534.2524603089 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14242610 A.U. after 11 cycles Convg = 0.4212D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001070504 RMS 0.000145927 Step number 23 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.02D+00 RLast= 2.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00032 0.00137 0.00230 0.00232 0.00235 Eigenvalues --- 0.00269 0.00329 0.00375 0.00437 0.00590 Eigenvalues --- 0.00692 0.01373 0.01453 0.01729 0.01884 Eigenvalues --- 0.02101 0.02478 0.02708 0.03159 0.03227 Eigenvalues --- 0.03418 0.03492 0.03599 0.03704 0.03768 Eigenvalues --- 0.03946 0.03992 0.04057 0.04122 0.04589 Eigenvalues --- 0.04630 0.04678 0.04695 0.04737 0.04768 Eigenvalues --- 0.04807 0.04895 0.05094 0.05310 0.05444 Eigenvalues --- 0.05792 0.06066 0.06262 0.06566 0.06680 Eigenvalues --- 0.08088 0.08296 0.08323 0.09871 0.11495 Eigenvalues --- 0.12032 0.12190 0.12243 0.13122 0.13508 Eigenvalues --- 0.14084 0.15366 0.15837 0.15942 0.15985 Eigenvalues --- 0.16016 0.16026 0.16067 0.16103 0.16136 Eigenvalues --- 0.16493 0.16838 0.17259 0.17853 0.19037 Eigenvalues --- 0.19221 0.19566 0.21701 0.21942 0.22009 Eigenvalues --- 0.22239 0.23132 0.24351 0.24811 0.24999 Eigenvalues --- 0.25110 0.25244 0.25645 0.26371 0.27067 Eigenvalues --- 0.27384 0.27417 0.27570 0.27836 0.28064 Eigenvalues --- 0.29641 0.34236 0.34254 0.34282 0.34301 Eigenvalues --- 0.34365 0.34370 0.34389 0.34399 0.34426 Eigenvalues --- 0.34446 0.34490 0.34542 0.35309 0.35909 Eigenvalues --- 0.37276 0.37688 0.38006 0.43987 0.44005 Eigenvalues --- 0.44022 0.44267 0.47028 0.50046 0.53695 Eigenvalues --- 0.60652 0.61111 0.61239 0.63105 0.64413 Eigenvalues --- 0.71107 0.76719 0.78746 0.81748 0.90070 Eigenvalues --- 0.92034 0.93908 0.95324 1.014751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.451 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.91645 -0.35868 -1.73812 1.09292 0.66715 DIIS coeff's: -0.65379 0.18242 -0.07828 -0.14605 0.10865 DIIS coeff's: 0.05613 -0.05796 0.00916 Cosine: 0.740 > 0.500 Length: 2.386 GDIIS step was calculated using 13 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.03467171 RMS(Int)= 0.00033523 Iteration 2 RMS(Cart)= 0.00060459 RMS(Int)= 0.00003823 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00003823 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89427 -0.00005 -0.00025 0.00011 -0.00014 2.89413 R2 2.89481 0.00004 0.00007 -0.00010 -0.00003 2.89478 R3 2.07570 -0.00001 -0.00001 -0.00000 -0.00001 2.07568 R4 2.06726 0.00000 -0.00001 0.00002 0.00001 2.06727 R5 2.92322 -0.00001 0.00019 -0.00005 0.00014 2.92336 R6 2.07412 -0.00001 -0.00008 0.00005 -0.00004 2.07409 R7 2.07928 0.00005 -0.00002 0.00016 0.00015 2.07942 R8 2.74640 -0.00032 -0.00002 -0.00034 -0.00036 2.74604 R9 2.08663 0.00008 0.00034 -0.00001 0.00033 2.08696 R10 2.09482 0.00008 -0.00011 0.00016 0.00005 2.09487 R11 2.89201 -0.00026 -0.00040 -0.00025 -0.00065 2.89136 R12 2.75775 -0.00015 -0.00170 0.00063 -0.00107 2.75668 R13 2.07231 0.00007 0.00037 -0.00019 0.00018 2.07249 R14 2.41820 0.00023 0.00044 0.00019 0.00063 2.41883 R15 2.29201 -0.00029 -0.00054 0.00012 -0.00042 2.29159 R16 2.56184 0.00058 0.00100 0.00027 0.00127 2.56311 R17 1.92564 0.00000 -0.00014 0.00020 0.00005 1.92569 R18 1.92863 -0.00004 -0.00025 0.00017 -0.00007 1.92855 R19 2.65292 -0.00107 -0.00340 -0.00030 -0.00370 2.64922 R20 2.63758 0.00003 0.00079 0.00004 0.00083 2.63841 R21 1.84637 -0.00084 -0.00089 -0.00031 -0.00118 1.84519 R22 11.00994 0.00008 0.10058 0.03403 0.13460 11.14454 R23 1.91701 0.00012 0.00068 -0.00044 0.00025 1.91726 R24 1.91924 0.00029 0.00125 -0.00059 0.00066 1.91990 R25 1.91541 -0.00013 -0.00096 0.00043 -0.00053 1.91488 R26 1.91181 -0.00012 -0.00103 0.00046 -0.00057 1.91123 R27 2.92137 0.00010 -0.00043 0.00054 0.00011 2.92149 R28 2.90198 0.00002 0.00114 0.00043 0.00157 2.90354 R29 2.07026 -0.00003 -0.00033 0.00002 -0.00032 2.06994 R30 2.07160 -0.00000 0.00023 -0.00002 0.00020 2.07180 R31 2.89483 -0.00036 0.00007 -0.00048 -0.00041 2.89442 R32 2.75563 -0.00001 -0.00115 0.00026 -0.00088 2.75475 R33 2.07315 0.00002 0.00052 -0.00022 0.00030 2.07345 R34 2.85596 -0.00001 -0.00057 -0.00001 -0.00058 2.85538 R35 2.06697 0.00004 0.00001 -0.00010 -0.00010 2.06688 R36 2.07310 -0.00003 -0.00076 0.00006 -0.00070 2.07241 R37 2.28966 -0.00002 -0.00036 -0.00003 -0.00039 2.28927 R38 2.55822 0.00048 0.00239 -0.00013 0.00226 2.56047 R39 1.92552 -0.00010 -0.00035 0.00005 -0.00030 1.92521 R40 1.92884 -0.00009 -0.00015 -0.00011 -0.00026 1.92859 R41 2.28881 -0.00033 -0.00043 0.00004 -0.00039 2.28842 R42 2.57076 0.00015 0.00100 -0.00004 0.00096 2.57173 R43 1.84611 -0.00053 -0.00100 -0.00005 -0.00105 1.84506 R44 11.03658 0.00004 0.09980 0.03346 0.13327 11.16984 R45 1.84536 -0.00079 -0.00086 -0.00031 -0.00116 1.84419 A1 1.96838 -0.00006 0.00011 -0.00030 -0.00019 1.96819 A2 1.91704 0.00001 -0.00015 -0.00000 -0.00015 1.91689 A3 1.91426 0.00004 0.00027 0.00034 0.00061 1.91486 A4 1.89379 0.00003 0.00008 0.00003 0.00011 1.89390 A5 1.90534 0.00002 0.00014 -0.00011 0.00003 1.90537 A6 1.86188 -0.00003 -0.00049 0.00006 -0.00043 1.86146 A7 1.97066 0.00008 0.00048 0.00011 0.00059 1.97124 A8 1.92422 -0.00000 -0.00011 0.00010 -0.00002 1.92421 A9 1.92022 -0.00003 0.00028 -0.00016 0.00012 1.92034 A10 1.89732 -0.00005 -0.00078 0.00002 -0.00076 1.89656 A11 1.88619 0.00001 0.00034 0.00012 0.00046 1.88664 A12 1.86160 -0.00000 -0.00024 -0.00020 -0.00044 1.86116 A13 1.92238 0.00010 0.00030 0.00005 0.00035 1.92273 A14 1.89962 -0.00006 -0.00017 -0.00012 -0.00029 1.89933 A15 1.89859 -0.00002 0.00030 -0.00047 -0.00017 1.89842 A16 1.93178 0.00001 -0.00002 0.00084 0.00081 1.93259 A17 1.95775 -0.00003 -0.00017 -0.00031 -0.00048 1.95727 A18 1.85157 -0.00001 -0.00025 0.00000 -0.00025 1.85132 A19 1.90397 -0.00001 -0.00060 0.00012 -0.00048 1.90349 A20 1.93410 -0.00001 0.00037 -0.00019 0.00017 1.93427 A21 1.88718 -0.00000 -0.00056 0.00010 -0.00046 1.88672 A22 1.96185 0.00007 0.00135 -0.00012 0.00125 1.96310 A23 1.87853 -0.00002 -0.00055 0.00032 -0.00022 1.87831 A24 1.89594 -0.00003 -0.00013 -0.00022 -0.00033 1.89561 A25 2.08046 -0.00010 -0.00131 0.00072 -0.00059 2.07987 A26 2.18112 0.00031 0.00096 0.00012 0.00111 2.18222 A27 1.96473 -0.00018 -0.00081 0.00010 -0.00069 1.96404 A28 2.13707 -0.00014 -0.00022 -0.00019 -0.00040 2.13667 A29 1.91095 0.00003 0.00019 0.00037 0.00056 1.91151 A30 1.88769 0.00005 0.00090 -0.00015 0.00075 1.88844 A31 1.83588 -0.00007 0.00012 -0.00053 -0.00041 1.83546 A32 2.09402 0.00006 0.00088 0.00002 0.00090 2.09491 A33 2.23082 -0.00010 -0.00094 -0.00021 -0.00116 2.22966 A34 1.95835 0.00005 0.00007 0.00019 0.00026 1.95861 A35 1.85213 -0.00008 -0.00020 -0.00017 -0.00032 1.85182 A36 2.32700 -0.00010 -0.00112 -0.00082 -0.00199 2.32501 A37 0.47686 -0.00003 -0.00065 -0.00050 -0.00119 0.47567 A38 1.91408 0.00014 0.00261 -0.00064 0.00188 1.91596 A39 1.97754 -0.00010 0.00085 0.00007 0.00083 1.97837 A40 1.93940 -0.00006 -0.00062 0.00045 -0.00032 1.93908 A41 1.99513 -0.00006 -0.00107 -0.00005 -0.00102 1.99411 A42 2.00624 -0.00010 -0.00037 -0.00050 -0.00078 2.00547 A43 1.96074 -0.00004 -0.00001 -0.00061 -0.00048 1.96026 A44 1.94595 -0.00004 0.00026 0.00020 0.00046 1.94641 A45 1.90478 0.00000 -0.00028 -0.00014 -0.00042 1.90436 A46 1.89984 0.00002 0.00043 0.00025 0.00067 1.90051 A47 1.92769 0.00001 -0.00012 -0.00037 -0.00049 1.92720 A48 1.91326 0.00002 -0.00087 0.00010 -0.00077 1.91249 A49 1.87056 -0.00001 0.00061 -0.00004 0.00057 1.87114 A50 1.90715 -0.00003 0.00074 0.00053 0.00127 1.90842 A51 1.92785 0.00005 0.00172 -0.00054 0.00118 1.92903 A52 1.89003 -0.00001 -0.00057 0.00005 -0.00053 1.88950 A53 1.96657 0.00001 0.00008 0.00021 0.00030 1.96688 A54 1.87534 -0.00002 -0.00263 0.00040 -0.00223 1.87312 A55 1.89466 0.00000 0.00048 -0.00064 -0.00015 1.89451 A56 1.99687 -0.00002 -0.00580 -0.00080 -0.00660 1.99027 A57 1.94181 -0.00002 -0.00143 -0.00001 -0.00145 1.94036 A58 1.89125 -0.00000 0.00002 -0.00033 -0.00030 1.89095 A59 1.86605 0.00002 0.00129 0.00023 0.00150 1.86755 A60 1.88766 0.00005 0.00396 0.00015 0.00412 1.89178 A61 1.87605 -0.00002 0.00258 0.00089 0.00346 1.87952 A62 2.17851 0.00023 0.00096 0.00039 0.00138 2.17989 A63 1.95881 0.00002 -0.00020 0.00009 -0.00008 1.95873 A64 2.14574 -0.00025 -0.00083 -0.00047 -0.00128 2.14446 A65 1.91280 0.00004 0.00020 0.00042 0.00061 1.91341 A66 1.89004 -0.00003 0.00128 -0.00014 0.00114 1.89117 A67 1.83430 0.00003 0.00076 0.00004 0.00079 1.83510 A68 2.19459 0.00016 0.00288 0.00028 0.00316 2.19776 A69 1.95939 -0.00007 -0.00260 -0.00042 -0.00302 1.95636 A70 2.12898 -0.00009 -0.00020 0.00010 -0.00010 2.12888 A71 1.85940 -0.00014 -0.00152 0.00034 -0.00117 1.85822 A72 2.29107 0.00006 -0.00000 0.00099 0.00096 2.29203 A73 1.84297 0.00003 -0.00011 0.00093 0.00085 1.84382 A74 0.44848 0.00004 0.00010 0.00006 0.00010 0.44858 A75 2.65878 0.00004 0.00036 0.00042 0.00067 2.65945 A76 2.69719 -0.00005 -0.00081 -0.00038 -0.00128 2.69592 D1 3.08744 0.00003 0.00082 0.00183 0.00265 3.09009 D2 -1.06979 0.00001 0.00006 0.00201 0.00206 -1.06773 D3 0.97865 -0.00001 -0.00014 0.00172 0.00159 0.98024 D4 -1.08104 0.00002 0.00089 0.00167 0.00256 -1.07848 D5 1.04491 0.00001 0.00013 0.00184 0.00197 1.04688 D6 3.09336 -0.00002 -0.00007 0.00156 0.00149 3.09485 D7 0.95994 0.00002 0.00038 0.00194 0.00231 0.96225 D8 3.08589 -0.00000 -0.00039 0.00211 0.00173 3.08762 D9 -1.14885 -0.00002 -0.00058 0.00183 0.00125 -1.14760 D10 3.14153 -0.00002 0.00143 -0.00375 -0.00232 3.13921 D11 -1.02088 0.00002 0.00148 -0.00276 -0.00128 -1.02216 D12 0.98919 -0.00003 0.00125 -0.00307 -0.00183 0.98737 D13 1.01365 -0.00001 0.00149 -0.00357 -0.00208 1.01157 D14 3.13442 0.00003 0.00154 -0.00258 -0.00104 3.13338 D15 -1.13868 -0.00002 0.00130 -0.00289 -0.00159 -1.14027 D16 -1.00913 0.00000 0.00194 -0.00359 -0.00165 -1.01078 D17 1.11164 0.00004 0.00199 -0.00261 -0.00061 1.11103 D18 3.12172 -0.00001 0.00176 -0.00292 -0.00116 3.12056 D19 3.00215 -0.00004 -0.00153 0.00143 -0.00009 3.00205 D20 -1.11214 0.00003 0.00003 0.00124 0.00127 -1.11087 D21 0.96396 -0.00001 -0.00025 0.00093 0.00068 0.96464 D22 0.86110 -0.00005 -0.00114 0.00122 0.00008 0.86118 D23 3.03001 0.00002 0.00042 0.00103 0.00144 3.03145 D24 -1.17708 -0.00002 0.00013 0.00071 0.00085 -1.17623 D25 -1.15298 -0.00002 -0.00063 0.00138 0.00075 -1.15223 D26 1.01592 0.00005 0.00093 0.00119 0.00212 1.01804 D27 3.09201 0.00001 0.00065 0.00087 0.00152 3.09354 D28 -2.89663 -0.00002 -0.00455 -0.00076 -0.00531 -2.90194 D29 1.28504 -0.00002 -0.00452 -0.00118 -0.00570 1.27934 D30 -0.77922 0.00000 -0.00408 -0.00154 -0.00561 -0.78483 D31 1.81142 0.00004 -0.00138 0.00148 0.00010 1.81152 D32 -1.30567 0.00003 -0.00074 0.00014 -0.00061 -1.30627 D33 -0.34106 0.00001 -0.00234 0.00172 -0.00062 -0.34168 D34 2.82504 0.00000 -0.00171 0.00038 -0.00133 2.82371 D35 -2.42808 0.00002 -0.00268 0.00184 -0.00082 -2.42890 D36 0.73802 0.00001 -0.00204 0.00051 -0.00153 0.73649 D37 2.95429 0.00006 0.01055 0.00611 0.01666 2.97095 D38 -1.33725 0.00003 0.01127 0.00559 0.01686 -1.32039 D39 -1.19336 0.00010 0.01100 0.00604 0.01705 -1.17631 D40 0.79828 0.00006 0.01172 0.00553 0.01725 0.81554 D41 0.88349 0.00009 0.01110 0.00623 0.01733 0.90082 D42 2.87514 0.00006 0.01182 0.00572 0.01753 2.89267 D43 3.01739 -0.00000 -0.00057 0.00134 0.00077 3.01816 D44 -0.12775 0.00000 -0.00021 0.00018 -0.00003 -0.12778 D45 3.09340 0.00006 0.00066 0.00087 0.00157 3.09497 D46 -3.13861 0.00006 0.00463 0.00270 0.00728 -3.13133 D47 -0.02440 0.00004 0.00124 -0.00043 0.00086 -0.02354 D48 0.02678 0.00004 0.00520 0.00140 0.00657 0.03335 D49 0.13991 0.00011 -0.00463 0.00201 -0.00268 0.13723 D50 2.31794 0.00007 -0.00325 0.00216 -0.00103 2.31691 D51 -2.99866 0.00011 -0.00494 0.00301 -0.00199 -3.00065 D52 -0.82063 0.00007 -0.00356 0.00315 -0.00035 -0.82098 D53 2.55068 -0.00017 0.00083 -0.00165 -0.00087 2.54981 D54 0.24534 0.00005 0.00182 -0.00018 0.00169 0.24704 D55 -0.59423 -0.00017 0.00117 -0.00274 -0.00162 -0.59584 D56 -2.89956 0.00005 0.00216 -0.00127 0.00094 -2.89862 D57 3.08513 -0.00000 0.00021 -0.00037 -0.00029 3.08484 D58 0.02470 0.00000 0.00669 0.00267 0.00916 0.03386 D59 -0.26751 -0.00004 -0.05284 -0.02170 -0.07448 -0.34198 D60 -0.16023 -0.00004 -0.04435 -0.01775 -0.06218 -0.22240 D61 -3.04611 0.00004 0.00075 0.00065 0.00140 -3.04472 D62 1.06422 0.00002 -0.00107 0.00038 -0.00068 1.06355 D63 -1.00840 -0.00000 -0.00230 0.00144 -0.00086 -1.00926 D64 -0.91189 0.00003 0.00057 0.00022 0.00079 -0.91110 D65 -3.08474 0.00001 -0.00124 -0.00005 -0.00128 -3.08602 D66 1.12582 -0.00002 -0.00248 0.00101 -0.00147 1.12436 D67 1.12429 0.00003 0.00139 0.00023 0.00162 1.12591 D68 -1.04856 0.00001 -0.00043 -0.00003 -0.00046 -1.04901 D69 -3.12118 -0.00002 -0.00166 0.00103 -0.00064 -3.12182 D70 -3.05540 -0.00003 -0.00460 0.00001 -0.00458 -3.05998 D71 1.11079 -0.00003 -0.00097 0.00031 -0.00066 1.11012 D72 -0.94805 0.00001 -0.00331 -0.00056 -0.00386 -0.95191 D73 1.10681 -0.00001 -0.00434 0.00031 -0.00402 1.10279 D74 -1.01019 -0.00001 -0.00071 0.00062 -0.00010 -1.01029 D75 -3.06902 0.00003 -0.00305 -0.00026 -0.00330 -3.07232 D76 -0.95046 -0.00002 -0.00448 0.00052 -0.00396 -0.95442 D77 -3.06746 -0.00001 -0.00086 0.00082 -0.00004 -3.06750 D78 1.15689 0.00003 -0.00319 -0.00005 -0.00324 1.15366 D79 -1.87669 0.00002 -0.01758 -0.00160 -0.01918 -1.89586 D80 1.24829 -0.00006 -0.01728 -0.00064 -0.01791 1.23039 D81 0.27332 0.00007 -0.01476 -0.00176 -0.01652 0.25681 D82 -2.88488 -0.00001 -0.01446 -0.00080 -0.01525 -2.90012 D83 2.35950 0.00006 -0.01581 -0.00216 -0.01799 2.34151 D84 -0.79870 -0.00002 -0.01551 -0.00120 -0.01672 -0.81542 D85 -2.95777 0.00004 -0.00090 0.00143 0.00053 -2.95723 D86 1.33341 0.00000 -0.00258 0.00124 -0.00134 1.33207 D87 1.18698 0.00004 -0.00317 0.00098 -0.00220 1.18478 D88 -0.80503 0.00000 -0.00485 0.00079 -0.00407 -0.80910 D89 -0.88797 0.00006 -0.00029 0.00078 0.00049 -0.88747 D90 -2.87997 0.00002 -0.00197 0.00059 -0.00138 -2.88135 D91 -2.34469 0.00002 0.05189 0.00884 0.06074 -2.28396 D92 0.81926 0.00009 0.04773 0.01103 0.05876 0.87802 D93 -0.18649 -0.00001 0.04716 0.00846 0.05562 -0.13087 D94 2.97747 0.00006 0.04301 0.01064 0.05364 3.03110 D95 1.82916 0.00001 0.05277 0.00968 0.06247 1.89162 D96 -1.29007 0.00007 0.04862 0.01186 0.06049 -1.22959 D97 -3.11015 0.00004 0.00008 -0.00128 -0.00119 -3.11133 D98 0.01520 -0.00003 0.00043 -0.00034 0.00008 0.01528 D99 3.08616 0.00003 0.00514 0.00089 0.00598 3.09214 D100 3.10739 0.00005 0.00514 0.00065 0.00584 3.11322 D101 -0.03404 0.00009 0.00111 0.00297 0.00405 -0.02999 D102 -0.01281 0.00011 0.00112 0.00274 0.00390 -0.00891 D103 -0.10948 -0.00001 -0.04353 -0.01797 -0.06145 -0.17093 D104 -0.15665 -0.00005 -0.04352 -0.01744 -0.06110 -0.21776 D105 -3.07653 0.00002 0.00751 0.00254 0.00993 -3.06660 D106 0.02826 -0.00001 0.00751 0.00298 0.01023 0.03848 Item Value Threshold Converged? Maximum Force 0.001071 0.002500 YES RMS Force 0.000146 0.001667 YES Maximum Displacement 0.150812 0.010000 NO RMS Displacement 0.034879 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531509 0.000000 3 C 1.531854 2.551081 0.000000 4 C 2.566286 1.546974 3.934773 0.000000 5 N 2.448034 3.821086 1.453141 5.013836 0.000000 6 C 3.887033 2.506030 5.054975 1.530042 6.293923 7 N 3.038183 2.475024 4.420563 1.458774 5.299878 8 C 3.636700 4.887900 2.358602 6.187491 1.279988 9 O 4.758590 3.358055 5.859662 2.437565 7.127136 10 O 4.374464 3.045907 5.416142 2.402309 6.662794 11 N 4.741176 6.116102 3.657160 7.300073 2.323735 12 N 4.347117 5.299921 2.851762 6.754693 2.403311 13 C 13.802140 12.390206 14.512163 11.851202 15.854800 14 C 15.230684 13.801842 15.893508 13.300700 17.253903 15 C 13.231781 11.876385 13.844091 11.474701 15.157178 16 C 15.930408 14.472877 16.679577 13.853942 18.051691 17 N 15.299324 13.856901 15.842677 13.494711 17.228265 18 C 11.824356 10.500365 12.470100 10.087426 13.758867 19 O 16.260375 14.771262 16.993108 14.162215 18.391895 20 O 16.291182 14.864831 17.127629 14.140911 18.465210 21 O 11.555671 10.321524 12.199978 9.927324 13.423259 22 O 10.972923 9.580950 11.647604 9.139576 12.983960 23 H 1.098405 2.166406 2.149779 2.826926 2.666405 24 H 1.093951 2.161605 2.154953 2.771373 2.674426 25 H 2.171104 1.097559 2.814987 2.164376 4.144802 26 H 2.170405 1.100384 2.773760 2.159050 4.118509 27 H 2.158217 2.775260 1.104372 4.200112 2.113601 28 H 2.160645 2.760372 1.108559 4.221221 2.134216 29 H 2.752187 2.156422 4.200379 1.096715 5.100392 30 H 3.896872 3.356982 5.346794 2.039590 6.146104 31 H 3.552348 2.784437 4.740646 2.024720 5.722630 32 H 5.263987 3.856320 6.231520 3.228837 7.531618 33 H 4.652781 6.129637 3.843845 7.153753 2.394838 34 H 5.526333 6.855845 4.337199 8.090835 3.078999 35 H 5.181464 6.131438 3.732594 7.576519 3.188956 36 H 4.009113 4.711223 2.508800 6.224517 2.618234 37 H 13.908776 12.521367 14.711808 11.868264 16.024079 38 H 13.207751 11.757365 13.926057 11.208685 15.296926 39 H 15.845877 14.452981 16.500650 13.960891 17.833343 40 H 13.893978 12.588026 14.500321 12.189780 15.774589 41 H 13.335806 11.969171 13.843606 11.689469 15.178614 42 H 16.285820 14.844624 16.802626 14.502062 18.189402 43 H 15.039678 13.566605 15.589010 13.194429 16.997992 44 H 16.777968 15.338471 17.654591 14.557961 18.997981 45 H 10.083396 8.717855 10.784049 8.269692 12.099833 6 7 8 9 10 6 C 0.000000 7 N 2.485099 0.000000 8 C 7.382371 6.542084 0.000000 9 O 1.212657 2.833849 8.213523 0.000000 10 O 1.356339 3.659746 7.652521 2.252532 0.000000 11 N 8.582941 7.557027 1.401907 9.444254 8.848617 12 N 7.751611 7.251592 1.396187 8.531493 7.925042 13 C 10.402469 12.789856 16.586357 10.152271 9.545414 14 C 11.834589 14.218880 17.954986 11.529715 11.010266 15 C 10.091944 12.543733 15.809626 9.997741 9.100305 16 C 12.359734 14.652837 18.820632 11.941238 11.649437 17 N 12.025308 14.433586 17.861066 11.693777 11.226463 18 C 8.747014 11.197600 14.432893 8.749141 7.696524 19 O 12.644731 14.887228 19.167209 12.123609 12.036815 20 O 12.674947 14.919678 19.278709 12.295712 11.944240 21 O 8.690316 11.110616 14.073612 8.854340 7.530411 22 O 7.730730 10.180305 13.705087 7.614810 6.791058 23 H 4.167996 3.449584 3.808059 5.194352 4.427709 24 H 4.216184 2.675491 3.937576 4.927689 4.955984 25 H 2.638770 3.405857 5.045012 3.607075 2.672807 26 H 2.767770 2.692787 5.098973 3.260131 3.516379 27 H 5.184577 4.518628 2.782616 5.795615 5.699041 28 H 5.122050 5.007840 2.627483 6.000752 5.218481 29 H 2.135335 2.086131 6.277581 3.192661 2.528735 30 H 2.749953 1.019033 7.409327 2.976712 3.866708 31 H 2.577006 1.020547 6.911865 2.512857 3.899474 32 H 1.878209 4.345932 8.486462 2.279033 0.976431 33 H 8.532553 7.274222 1.989266 9.393891 8.873578 34 H 9.350909 8.280419 2.031419 10.150211 9.664903 35 H 8.545425 8.150805 2.034322 9.374043 8.605984 36 H 7.078990 6.841368 2.039980 7.833914 7.198661 37 H 10.440735 12.773227 16.807115 10.211374 9.582477 38 H 9.725035 12.085610 16.053612 9.381082 8.963548 39 H 12.526800 14.929838 18.511179 12.299140 11.628071 40 H 10.854003 13.299844 16.402241 10.838365 9.795902 41 H 10.304552 12.777452 15.770795 10.188190 9.334105 42 H 13.032725 15.439167 18.800260 12.691164 12.236174 43 H 11.701411 14.065219 17.652731 11.279563 10.997609 44 H 13.083518 15.259874 19.845969 12.635234 12.429634 45 H 6.897349 9.352086 12.835923 6.874892 5.897437 11 12 13 14 15 11 N 0.000000 12 N 2.322726 0.000000 13 C 17.844313 16.404505 0.000000 14 C 19.229688 17.713771 1.545984 0.000000 15 C 17.042249 15.569149 1.536490 2.548269 0.000000 16 C 20.106723 18.640347 2.510937 1.531661 3.884894 17 N 19.164133 17.514150 2.468897 1.457749 2.979828 18 C 15.645136 14.248657 2.556373 3.914356 1.511004 19 O 20.482178 18.963865 3.395756 2.436537 4.768344 20 O 20.530228 19.180358 3.002334 2.398320 4.357909 21 O 15.228595 13.923567 3.583065 4.889105 2.428297 22 O 14.961379 13.536066 2.883411 4.307692 2.383671 23 H 4.729237 4.650848 13.838362 15.302086 13.219802 24 H 4.890837 4.820339 14.453691 15.884250 13.970782 25 H 6.310242 5.262658 11.748531 13.155742 11.131980 26 H 6.396363 5.349830 12.481924 13.839598 12.022621 27 H 4.113980 2.975323 14.608434 15.945225 13.991783 28 H 3.952986 2.714170 13.965609 15.330650 13.207377 29 H 7.274570 6.957392 11.948539 13.438628 11.522802 30 H 8.353937 8.183768 12.672349 14.115113 12.508299 31 H 7.998248 7.496920 12.661335 14.042225 12.480408 32 H 9.719630 8.666692 8.642012 10.092517 8.251870 33 H 1.014568 3.192631 18.078637 19.495156 17.327079 34 H 1.015968 2.517619 18.594581 19.954743 17.789676 35 H 2.457800 1.013309 16.859877 18.156379 15.952441 36 H 3.220234 1.011381 15.476136 16.766762 14.642795 37 H 18.035362 16.711014 1.095365 2.167667 2.176016 38 H 17.339913 15.875218 1.096351 2.165552 2.166032 39 H 19.757879 18.268303 2.158002 1.097220 2.749913 40 H 17.597663 16.166377 2.184289 2.836891 1.093744 41 H 17.027559 15.437605 2.150367 2.722390 1.096672 42 H 20.104770 18.421666 3.351684 2.039805 3.837124 43 H 18.980581 17.307186 2.785541 2.025742 3.500089 44 H 21.104625 19.776683 3.834565 3.229536 5.261145 45 H 14.074647 12.710321 3.791987 5.254628 3.206241 16 17 18 19 20 16 C 0.000000 17 N 2.488745 0.000000 18 C 5.067074 4.346037 0.000000 19 O 1.211429 2.824771 5.899167 0.000000 20 O 1.354945 3.667715 5.407655 2.255009 0.000000 21 O 6.056172 5.389657 1.210977 6.975797 6.230499 22 O 5.245134 4.597603 1.360899 5.860969 5.714888 23 H 16.030101 15.445745 11.769853 16.435387 16.318737 24 H 16.505369 15.980340 12.573121 16.794681 16.844437 25 H 13.916312 13.182626 9.745863 14.263497 14.329301 26 H 14.477950 13.807241 10.713127 14.690942 14.948895 27 H 16.699133 15.820828 12.671221 16.937358 17.213877 28 H 16.195378 15.245264 11.840443 16.546969 16.666451 29 H 14.018312 13.719998 10.085231 14.410199 14.219487 30 H 14.472418 14.424119 11.167180 14.720024 14.658059 31 H 14.432544 14.192183 11.196186 14.587598 14.763929 32 H 10.710994 10.299967 6.885711 11.076293 11.035496 33 H 20.322375 19.494649 15.903814 20.703862 20.694177 34 H 20.837804 19.835764 16.416913 21.181042 21.302980 35 H 19.140672 17.939461 14.638585 19.499278 19.682527 36 H 17.699499 16.541178 13.344098 18.010901 18.266260 37 H 2.672829 3.404757 2.846327 3.686941 2.639747 38 H 2.770248 2.710387 2.769470 3.320090 3.447012 39 H 2.133215 2.084819 4.189109 3.169260 2.547562 40 H 4.200731 3.409239 2.108540 5.224337 4.466436 41 H 4.167322 2.570801 2.128719 4.872721 4.909918 42 H 2.759183 1.018780 5.268214 2.948472 3.903900 43 H 2.581277 1.020564 4.675627 2.519133 3.897063 44 H 1.881283 4.357192 6.248070 2.290673 0.976366 45 H 6.158528 5.567869 1.876344 6.778954 6.540551 21 22 23 24 25 21 O 0.000000 22 O 2.250327 0.000000 23 H 11.397004 11.011566 0.000000 24 H 12.346535 11.668379 1.758392 0.000000 25 H 9.516958 8.895151 2.505993 3.072274 0.000000 26 H 10.648221 9.707777 3.077895 2.537974 1.762676 27 H 12.500155 11.771245 3.059226 2.500514 3.148749 28 H 11.529994 11.086115 2.505928 3.064395 2.570279 29 H 9.805889 9.243885 2.564917 3.028089 2.519437 30 H 11.077893 10.161930 4.115007 3.507832 4.177269 31 H 11.216384 10.098646 4.178196 3.180413 3.704960 32 H 6.820199 5.910827 5.381500 5.828501 3.447793 33 H 15.477901 15.204005 4.555927 4.625234 6.450933 34 H 16.031276 15.712572 5.633112 5.612163 7.071724 35 H 14.260217 13.998785 5.345812 5.710050 5.983927 36 H 13.054162 12.617206 4.406972 4.629686 4.556074 37 H 3.654589 3.243283 13.885442 14.528091 11.915556 38 H 3.924770 2.544802 13.313651 13.817908 11.168804 39 H 4.966533 4.874536 15.857393 16.533686 13.764520 40 H 2.545584 3.285396 13.813424 14.662292 11.807424 41 H 3.046348 2.721421 13.386076 14.101147 11.195885 42 H 6.250262 5.600623 16.438279 16.973237 14.162053 43 H 5.815473 4.628742 15.250076 15.677421 12.945806 44 H 7.093058 6.430680 16.829883 17.282679 14.857406 45 H 2.267039 0.975906 10.085109 10.790552 8.020083 26 27 28 29 30 26 H 0.000000 27 H 2.541626 0.000000 28 H 3.061979 1.768174 0.000000 29 H 3.054443 4.713291 4.416746 0.000000 30 H 3.659593 5.513679 5.910667 2.320007 0.000000 31 H 2.590205 4.601626 5.329983 2.915431 1.619887 32 H 4.142519 6.419401 5.986787 3.452900 4.481975 33 H 6.476875 4.370820 4.330904 7.061830 7.997785 34 H 7.012569 4.586264 4.643731 8.146931 9.108433 35 H 6.249265 3.956292 3.429652 7.699028 9.061940 36 H 4.700142 2.532873 2.109886 6.499512 7.797025 37 H 12.680339 14.862811 14.201877 11.892322 12.574174 38 H 11.779494 13.961008 13.427800 11.385491 11.979292 39 H 14.549873 16.605846 15.898015 14.032454 14.817734 40 H 12.799405 14.707354 13.827038 12.161486 13.248620 41 H 12.042372 13.931454 13.171919 11.811611 12.821036 42 H 14.780121 16.767975 16.190761 14.733423 15.434303 43 H 13.448263 15.506082 15.038577 13.490250 14.060929 44 H 15.394710 17.714577 17.240118 14.660657 14.959551 45 H 8.904347 10.954093 10.225896 8.329843 9.340997 31 32 33 34 35 31 H 0.000000 32 H 4.420379 0.000000 33 H 7.779314 9.782932 0.000000 34 H 8.640824 10.509920 1.674431 0.000000 35 H 8.438609 9.340446 3.446003 2.528056 0.000000 36 H 7.027560 7.884208 4.001532 3.512118 1.681649 37 H 12.697414 8.703813 18.214976 18.822674 17.179268 38 H 11.891999 8.026403 17.566661 18.069526 16.378180 39 H 14.808635 10.740912 20.029405 20.500138 18.667884 40 H 13.296504 8.993048 17.884487 18.363197 16.502090 41 H 12.660513 8.478701 17.369246 17.731354 15.802817 42 H 15.185386 11.310725 20.453068 20.764531 18.830760 43 H 13.760174 10.048734 19.303328 19.630847 17.776130 44 H 15.072333 11.514430 21.242607 21.875189 20.312356 45 H 9.326121 5.049243 14.298271 14.845170 13.174958 36 37 38 39 40 36 H 0.000000 37 H 15.810097 0.000000 38 H 14.938694 1.764192 0.000000 39 H 17.331163 2.506202 3.059711 0.000000 40 H 15.256922 2.516780 3.081161 2.592692 0.000000 41 H 14.486993 3.064984 2.517393 3.012310 1.768576 42 H 17.443254 4.177267 3.677477 2.315320 4.071871 43 H 16.327343 3.723305 2.617385 2.914921 4.144329 44 H 18.865962 3.449537 4.098478 3.462101 5.427841 45 H 11.810123 4.004984 3.462917 5.773943 3.973735 41 42 43 44 45 41 H 0.000000 42 H 3.402704 0.000000 43 H 3.069226 1.619471 0.000000 44 H 5.786820 4.515834 4.426510 0.000000 45 H 3.563566 6.567488 5.590724 7.235188 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.542153 0.645651 -0.294275 2 6 0 5.099948 0.842361 0.182033 3 6 0 7.273033 -0.462514 0.470160 4 6 0 4.381201 2.008481 -0.536783 5 7 0 8.630935 -0.602898 -0.027849 6 6 0 2.902020 2.000779 -0.145638 7 7 0 5.030325 3.280386 -0.238594 8 6 0 9.309459 -1.639374 0.294166 9 8 0 2.385986 2.765992 0.640934 10 8 0 2.207614 1.009682 -0.758159 11 7 0 10.562337 -1.867686 -0.291934 12 7 0 8.963392 -2.638118 1.206352 13 6 0 -7.220843 -0.392356 -0.254761 14 6 0 -8.618768 -0.660974 0.348327 15 6 0 -6.477016 -1.701964 -0.558815 16 6 0 -9.368304 0.665831 0.502508 17 7 0 -8.501684 -1.390123 1.605174 18 6 0 -5.060401 -1.506111 -1.046647 19 8 0 -9.602400 1.210953 1.558728 20 8 0 -9.735096 1.189139 -0.692267 21 8 0 -4.566773 -2.026120 -2.022550 22 8 0 -4.351142 -0.672674 -0.237709 23 1 0 6.550491 0.395481 -1.363779 24 1 0 7.097173 1.582231 -0.187044 25 1 0 4.520059 -0.076531 0.027102 26 1 0 5.084644 1.046004 1.263301 27 1 0 7.275091 -0.211797 1.545694 28 1 0 6.693890 -1.402996 0.375357 29 1 0 4.439763 1.830511 -1.617376 30 1 0 4.648733 4.007227 -0.842347 31 1 0 4.770276 3.556562 0.708833 32 1 0 1.296134 1.063903 -0.412208 33 1 0 10.835867 -1.060706 -0.842673 34 1 0 11.283075 -2.112633 0.380918 35 1 0 9.293898 -3.562826 0.956401 36 1 0 7.991747 -2.640461 1.487052 37 1 0 -7.332235 0.204440 -1.166491 38 1 0 -6.636984 0.205503 0.454928 39 1 0 -9.186575 -1.276470 -0.360653 40 1 0 -7.000199 -2.285507 -1.321725 41 1 0 -6.447244 -2.302860 0.358096 42 1 0 -9.421857 -1.711999 1.901130 43 1 0 -8.202291 -0.736314 2.329362 44 1 0 -10.176679 2.038160 -0.498725 45 1 0 -3.454326 -0.634487 -0.620665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4446492 0.0304421 0.0293015 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1532.4580713208 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14247031 A.U. after 11 cycles Convg = 0.5818D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000285660 RMS 0.000061274 Step number 24 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 2.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00123 0.00230 0.00232 0.00234 Eigenvalues --- 0.00269 0.00325 0.00375 0.00405 0.00603 Eigenvalues --- 0.00665 0.01374 0.01449 0.01725 0.01858 Eigenvalues --- 0.02086 0.02502 0.02708 0.03130 0.03220 Eigenvalues --- 0.03417 0.03487 0.03596 0.03701 0.03770 Eigenvalues --- 0.03901 0.03955 0.04023 0.04163 0.04592 Eigenvalues --- 0.04597 0.04628 0.04693 0.04739 0.04757 Eigenvalues --- 0.04765 0.04869 0.05092 0.05329 0.05465 Eigenvalues --- 0.05809 0.06098 0.06254 0.06573 0.06705 Eigenvalues --- 0.08094 0.08296 0.08330 0.09806 0.11479 Eigenvalues --- 0.12035 0.12194 0.12247 0.13080 0.13509 Eigenvalues --- 0.14093 0.15250 0.15808 0.15939 0.15996 Eigenvalues --- 0.16011 0.16024 0.16047 0.16112 0.16208 Eigenvalues --- 0.16469 0.16803 0.17289 0.17878 0.19137 Eigenvalues --- 0.19226 0.19580 0.21752 0.21933 0.22019 Eigenvalues --- 0.22243 0.23163 0.24339 0.24802 0.24971 Eigenvalues --- 0.25065 0.25337 0.25624 0.26335 0.27080 Eigenvalues --- 0.27386 0.27455 0.27566 0.27841 0.28081 Eigenvalues --- 0.29610 0.34242 0.34254 0.34285 0.34297 Eigenvalues --- 0.34348 0.34374 0.34391 0.34399 0.34419 Eigenvalues --- 0.34448 0.34477 0.34535 0.35471 0.35960 Eigenvalues --- 0.36736 0.37706 0.38026 0.43988 0.44000 Eigenvalues --- 0.44014 0.44246 0.46849 0.49882 0.54264 Eigenvalues --- 0.60634 0.61114 0.61212 0.63380 0.65020 Eigenvalues --- 0.69955 0.75831 0.77143 0.78916 0.90354 Eigenvalues --- 0.92059 0.93891 0.94671 1.009681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.396 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.37561 -0.03060 -0.71742 0.05791 0.46094 DIIS coeff's: 0.04562 -0.14997 -0.07285 0.01087 0.06270 DIIS coeff's: -0.00424 -0.03809 -0.00258 0.00799 -0.00590 Cosine: 0.515 > 0.500 Length: 2.845 GDIIS step was calculated using 15 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.02043541 RMS(Int)= 0.00008631 Iteration 2 RMS(Cart)= 0.00009159 RMS(Int)= 0.00002743 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89413 -0.00001 -0.00026 0.00019 -0.00007 2.89406 R2 2.89478 0.00005 0.00006 0.00013 0.00020 2.89498 R3 2.07568 -0.00001 -0.00001 -0.00003 -0.00004 2.07565 R4 2.06727 0.00001 0.00005 -0.00003 0.00002 2.06728 R5 2.92336 -0.00005 -0.00001 -0.00003 -0.00004 2.92332 R6 2.07409 -0.00002 0.00009 -0.00015 -0.00006 2.07403 R7 2.07942 0.00003 0.00009 0.00009 0.00018 2.07960 R8 2.74604 -0.00023 -0.00054 -0.00020 -0.00074 2.74529 R9 2.08696 0.00001 0.00019 -0.00006 0.00014 2.08710 R10 2.09487 0.00008 0.00023 0.00005 0.00028 2.09515 R11 2.89136 -0.00010 -0.00065 0.00002 -0.00063 2.89073 R12 2.75668 0.00006 -0.00052 0.00025 -0.00028 2.75641 R13 2.07249 0.00003 0.00014 -0.00005 0.00009 2.07258 R14 2.41883 -0.00000 0.00034 -0.00008 0.00025 2.41908 R15 2.29159 -0.00006 -0.00018 -0.00010 -0.00028 2.29131 R16 2.56311 0.00025 0.00088 0.00014 0.00102 2.56413 R17 1.92569 -0.00000 -0.00004 0.00009 0.00005 1.92574 R18 1.92855 -0.00001 -0.00011 0.00009 -0.00003 1.92853 R19 2.64922 0.00015 -0.00222 0.00055 -0.00168 2.64755 R20 2.63841 -0.00008 0.00057 0.00006 0.00062 2.63903 R21 1.84519 -0.00029 -0.00103 0.00019 -0.00083 1.84435 R22 11.14454 0.00009 0.04801 0.03040 0.07841 11.22295 R23 1.91726 -0.00001 0.00010 -0.00010 0.00001 1.91726 R24 1.91990 -0.00003 0.00040 -0.00029 0.00011 1.92001 R25 1.91488 0.00015 -0.00004 0.00024 0.00021 1.91508 R26 1.91123 0.00016 -0.00002 0.00021 0.00019 1.91142 R27 2.92149 0.00000 0.00036 -0.00010 0.00025 2.92174 R28 2.90354 -0.00007 0.00035 -0.00002 0.00033 2.90387 R29 2.06994 0.00002 -0.00001 0.00000 -0.00001 2.06993 R30 2.07180 -0.00001 0.00009 -0.00006 0.00003 2.07184 R31 2.89442 -0.00020 -0.00085 -0.00006 -0.00091 2.89351 R32 2.75475 0.00008 -0.00015 0.00003 -0.00012 2.75463 R33 2.07345 -0.00001 0.00008 -0.00009 -0.00001 2.07344 R34 2.85538 0.00005 -0.00011 0.00006 -0.00006 2.85533 R35 2.06688 0.00002 0.00016 -0.00016 -0.00000 2.06688 R36 2.07241 -0.00001 -0.00033 0.00002 -0.00032 2.07209 R37 2.28927 0.00014 0.00015 -0.00016 -0.00001 2.28926 R38 2.56047 -0.00021 0.00114 -0.00030 0.00084 2.56132 R39 1.92521 -0.00003 -0.00042 0.00023 -0.00020 1.92502 R40 1.92859 -0.00005 -0.00030 0.00009 -0.00021 1.92838 R41 2.28842 -0.00011 -0.00026 -0.00003 -0.00028 2.28813 R42 2.57173 -0.00003 0.00042 -0.00007 0.00035 2.57207 R43 1.84506 -0.00005 -0.00065 0.00021 -0.00044 1.84462 R44 11.16984 0.00003 0.04753 0.02976 0.07729 11.24713 R45 1.84419 -0.00026 -0.00105 0.00021 -0.00084 1.84336 A1 1.96819 -0.00002 -0.00033 0.00015 -0.00018 1.96801 A2 1.91689 0.00002 -0.00006 0.00007 0.00000 1.91689 A3 1.91486 -0.00000 0.00028 0.00001 0.00029 1.91516 A4 1.89390 -0.00000 0.00037 -0.00037 -0.00001 1.89389 A5 1.90537 0.00002 0.00001 0.00026 0.00028 1.90564 A6 1.86146 -0.00001 -0.00026 -0.00014 -0.00040 1.86106 A7 1.97124 0.00003 0.00049 -0.00004 0.00045 1.97169 A8 1.92421 -0.00001 0.00017 -0.00029 -0.00011 1.92410 A9 1.92034 -0.00000 -0.00011 0.00022 0.00011 1.92045 A10 1.89656 -0.00001 -0.00041 0.00001 -0.00040 1.89615 A11 1.88664 -0.00000 0.00021 0.00002 0.00023 1.88687 A12 1.86116 -0.00000 -0.00040 0.00009 -0.00031 1.86084 A13 1.92273 0.00003 0.00052 -0.00029 0.00023 1.92296 A14 1.89933 -0.00001 -0.00031 0.00005 -0.00026 1.89907 A15 1.89842 -0.00002 -0.00060 0.00042 -0.00018 1.89824 A16 1.93259 -0.00002 0.00008 0.00008 0.00016 1.93275 A17 1.95727 0.00003 0.00062 -0.00026 0.00036 1.95763 A18 1.85132 -0.00001 -0.00038 0.00003 -0.00035 1.85097 A19 1.90349 0.00011 -0.00033 0.00047 0.00014 1.90363 A20 1.93427 -0.00005 -0.00010 -0.00005 -0.00018 1.93409 A21 1.88672 -0.00002 -0.00035 -0.00013 -0.00046 1.88626 A22 1.96310 -0.00002 0.00076 -0.00001 0.00070 1.96380 A23 1.87831 -0.00003 0.00032 -0.00027 0.00004 1.87835 A24 1.89561 0.00001 -0.00025 -0.00002 -0.00029 1.89532 A25 2.07987 0.00001 -0.00017 0.00024 0.00008 2.07995 A26 2.18222 0.00016 0.00123 0.00015 0.00135 2.18357 A27 1.96404 -0.00009 -0.00074 -0.00020 -0.00097 1.96307 A28 2.13667 -0.00007 -0.00043 0.00007 -0.00038 2.13630 A29 1.91151 -0.00004 0.00016 -0.00025 -0.00009 1.91141 A30 1.88844 0.00001 0.00041 -0.00016 0.00025 1.88869 A31 1.83546 -0.00003 -0.00054 -0.00039 -0.00093 1.83454 A32 2.09491 -0.00007 0.00010 -0.00007 0.00003 2.09495 A33 2.22966 0.00003 -0.00027 -0.00007 -0.00034 2.22932 A34 1.95861 0.00004 0.00017 0.00014 0.00031 1.95891 A35 1.85182 -0.00006 -0.00045 -0.00018 -0.00063 1.85119 A36 2.32501 -0.00010 -0.00086 -0.00077 -0.00163 2.32338 A37 0.47567 -0.00004 -0.00028 -0.00047 -0.00073 0.47494 A38 1.91596 -0.00000 0.00087 0.00048 0.00125 1.91721 A39 1.97837 -0.00007 0.00030 0.00020 0.00042 1.97878 A40 1.93908 0.00002 0.00057 0.00009 0.00050 1.93958 A41 1.99411 0.00001 -0.00082 -0.00044 -0.00139 1.99272 A42 2.00547 -0.00007 -0.00083 -0.00088 -0.00185 2.00362 A43 1.96026 -0.00007 -0.00111 -0.00078 -0.00209 1.95817 A44 1.94641 -0.00005 -0.00029 0.00010 -0.00019 1.94622 A45 1.90436 0.00002 0.00012 -0.00021 -0.00010 1.90426 A46 1.90051 0.00000 0.00000 0.00003 0.00004 1.90055 A47 1.92720 0.00002 0.00011 -0.00009 0.00002 1.92721 A48 1.91249 0.00003 -0.00015 0.00001 -0.00014 1.91234 A49 1.87114 -0.00001 0.00024 0.00016 0.00040 1.87154 A50 1.90842 -0.00001 0.00005 -0.00034 -0.00029 1.90813 A51 1.92903 -0.00000 0.00035 -0.00012 0.00021 1.92924 A52 1.88950 -0.00001 -0.00042 -0.00005 -0.00046 1.88904 A53 1.96688 0.00002 -0.00010 0.00029 0.00015 1.96703 A54 1.87312 0.00002 -0.00031 0.00061 0.00030 1.87342 A55 1.89451 -0.00001 0.00045 -0.00038 0.00006 1.89457 A56 1.99027 0.00006 -0.00200 -0.00037 -0.00236 1.98791 A57 1.94036 -0.00003 -0.00049 -0.00023 -0.00070 1.93966 A58 1.89095 -0.00000 -0.00027 0.00007 -0.00021 1.89074 A59 1.86755 -0.00001 0.00087 -0.00016 0.00072 1.86827 A60 1.89178 -0.00003 0.00137 0.00008 0.00143 1.89321 A61 1.87952 0.00000 0.00069 0.00068 0.00137 1.88089 A62 2.17989 0.00006 0.00071 0.00020 0.00089 2.18078 A63 1.95873 -0.00003 -0.00004 -0.00031 -0.00036 1.95837 A64 2.14446 -0.00003 -0.00063 0.00010 -0.00055 2.14391 A65 1.91341 -0.00001 0.00053 -0.00031 0.00021 1.91362 A66 1.89117 -0.00002 0.00043 -0.00028 0.00016 1.89133 A67 1.83510 -0.00001 0.00092 -0.00075 0.00016 1.83526 A68 2.19776 -0.00004 0.00119 -0.00016 0.00103 2.19879 A69 1.95636 0.00003 -0.00134 0.00025 -0.00109 1.95527 A70 2.12888 0.00002 0.00016 -0.00003 0.00013 2.12901 A71 1.85822 -0.00004 -0.00065 -0.00002 -0.00067 1.85755 A72 2.29203 0.00005 0.00030 0.00047 0.00078 2.29281 A73 1.84382 0.00001 0.00015 0.00028 0.00043 1.84424 A74 0.44858 0.00004 0.00017 0.00019 0.00037 0.44895 A75 2.65945 0.00005 0.00005 0.00039 0.00045 2.65990 A76 2.69592 -0.00006 -0.00063 -0.00054 -0.00115 2.69477 D1 3.09009 0.00001 0.00033 0.00168 0.00201 3.09210 D2 -1.06773 0.00001 0.00027 0.00145 0.00172 -1.06601 D3 0.98024 0.00000 -0.00019 0.00152 0.00133 0.98157 D4 -1.07848 0.00000 0.00053 0.00135 0.00188 -1.07660 D5 1.04688 0.00001 0.00047 0.00112 0.00159 1.04847 D6 3.09485 -0.00000 0.00001 0.00119 0.00121 3.09606 D7 0.96225 -0.00000 0.00034 0.00123 0.00157 0.96382 D8 3.08762 -0.00000 0.00028 0.00100 0.00128 3.08889 D9 -1.14760 -0.00001 -0.00018 0.00107 0.00089 -1.14671 D10 3.13921 0.00002 0.00083 0.00049 0.00132 3.14053 D11 -1.02216 0.00001 0.00106 0.00044 0.00150 -1.02067 D12 0.98737 -0.00002 0.00012 0.00072 0.00085 0.98821 D13 1.01157 0.00002 0.00087 0.00057 0.00144 1.01301 D14 3.13338 0.00001 0.00110 0.00052 0.00161 3.13500 D15 -1.14027 -0.00002 0.00016 0.00080 0.00096 -1.13931 D16 -1.01078 0.00002 0.00098 0.00080 0.00177 -1.00901 D17 1.11103 0.00001 0.00120 0.00075 0.00195 1.11298 D18 3.12056 -0.00002 0.00027 0.00103 0.00130 3.12186 D19 3.00205 -0.00001 0.00048 -0.00003 0.00045 3.00250 D20 -1.11087 0.00001 0.00105 0.00026 0.00132 -1.10955 D21 0.96464 -0.00002 0.00047 0.00012 0.00058 0.96521 D22 0.86118 -0.00000 0.00023 0.00037 0.00058 0.86177 D23 3.03145 0.00001 0.00079 0.00065 0.00145 3.03290 D24 -1.17623 -0.00001 0.00021 0.00051 0.00071 -1.17552 D25 -1.15223 0.00000 0.00081 0.00024 0.00104 -1.15119 D26 1.01804 0.00002 0.00137 0.00053 0.00191 1.01995 D27 3.09354 -0.00001 0.00079 0.00039 0.00117 3.09471 D28 -2.90194 -0.00001 -0.00037 -0.00068 -0.00105 -2.90299 D29 1.27934 -0.00001 -0.00037 -0.00060 -0.00098 1.27836 D30 -0.78483 0.00000 -0.00035 -0.00053 -0.00088 -0.78571 D31 1.81152 0.00003 -0.00467 0.00254 -0.00211 1.80941 D32 -1.30627 0.00002 -0.00415 0.00165 -0.00249 -1.30876 D33 -0.34168 0.00003 -0.00474 0.00227 -0.00247 -0.34415 D34 2.82371 0.00002 -0.00422 0.00137 -0.00284 2.82086 D35 -2.42890 0.00005 -0.00503 0.00249 -0.00256 -2.43146 D36 0.73649 0.00004 -0.00450 0.00159 -0.00293 0.73356 D37 2.97095 0.00001 0.00886 0.00401 0.01287 2.98382 D38 -1.32039 -0.00003 0.00852 0.00334 0.01187 -1.30852 D39 -1.17631 0.00010 0.00886 0.00458 0.01343 -1.16289 D40 0.81554 0.00006 0.00852 0.00391 0.01242 0.82796 D41 0.90082 0.00006 0.00950 0.00422 0.01372 0.91454 D42 2.89267 0.00002 0.00917 0.00354 0.01271 2.90538 D43 3.01816 -0.00004 -0.00069 0.00014 -0.00055 3.01760 D44 -0.12778 -0.00000 0.00007 -0.00019 -0.00013 -0.12790 D45 3.09497 0.00006 0.00024 0.00128 0.00152 3.09648 D46 -3.13133 0.00006 0.00196 0.00252 0.00448 -3.12685 D47 -0.02354 0.00005 0.00072 0.00041 0.00113 -0.02242 D48 0.03335 0.00004 0.00243 0.00165 0.00409 0.03743 D49 0.13723 0.00015 0.00196 0.00208 0.00399 0.14122 D50 2.31691 0.00012 0.00314 0.00273 0.00593 2.32283 D51 -3.00065 0.00012 0.00132 0.00237 0.00362 -2.99703 D52 -0.82098 0.00010 0.00249 0.00301 0.00556 -0.81541 D53 2.54981 -0.00016 -0.00429 -0.00236 -0.00658 2.54322 D54 0.24704 0.00000 -0.00025 0.00017 -0.00014 0.24689 D55 -0.59584 -0.00013 -0.00358 -0.00267 -0.00619 -0.60203 D56 -2.89862 0.00004 0.00046 -0.00014 0.00025 -2.89836 D57 3.08484 -0.00000 -0.00031 -0.00011 -0.00043 3.08441 D58 0.03386 0.00001 0.00260 0.00202 0.00458 0.03845 D59 -0.34198 -0.00003 -0.02186 -0.01636 -0.03822 -0.38020 D60 -0.22240 -0.00003 -0.01812 -0.01363 -0.03177 -0.25417 D61 -3.04472 0.00000 0.00001 0.00108 0.00109 -3.04363 D62 1.06355 -0.00001 -0.00006 0.00103 0.00096 1.06450 D63 -1.00926 0.00002 -0.00056 0.00159 0.00103 -1.00823 D64 -0.91110 0.00000 0.00002 0.00089 0.00092 -0.91018 D65 -3.08602 -0.00001 -0.00005 0.00084 0.00079 -3.08524 D66 1.12436 0.00002 -0.00054 0.00140 0.00086 1.12522 D67 1.12591 0.00000 0.00038 0.00098 0.00137 1.12728 D68 -1.04901 -0.00000 0.00031 0.00093 0.00123 -1.04778 D69 -3.12182 0.00002 -0.00019 0.00150 0.00131 -3.12051 D70 -3.05998 0.00000 -0.00095 -0.00176 -0.00271 -3.06269 D71 1.11012 -0.00001 -0.00033 -0.00111 -0.00144 1.10868 D72 -0.95191 0.00001 -0.00073 -0.00185 -0.00258 -0.95448 D73 1.10279 0.00001 -0.00097 -0.00150 -0.00247 1.10032 D74 -1.01029 -0.00000 -0.00035 -0.00085 -0.00120 -1.01149 D75 -3.07232 0.00001 -0.00075 -0.00159 -0.00233 -3.07466 D76 -0.95442 -0.00001 -0.00124 -0.00165 -0.00289 -0.95731 D77 -3.06750 -0.00002 -0.00062 -0.00100 -0.00161 -3.06912 D78 1.15366 -0.00001 -0.00102 -0.00174 -0.00275 1.15090 D79 -1.89586 0.00006 0.00176 0.00119 0.00294 -1.89293 D80 1.23039 0.00000 0.00054 0.00090 0.00143 1.23182 D81 0.25681 0.00006 0.00211 0.00099 0.00310 0.25991 D82 -2.90012 0.00000 0.00090 0.00070 0.00160 -2.89853 D83 2.34151 0.00007 0.00236 0.00109 0.00347 2.34497 D84 -0.81542 0.00002 0.00114 0.00081 0.00196 -0.81346 D85 -2.95723 0.00002 0.00580 0.00117 0.00697 -2.95027 D86 1.33207 0.00004 0.00421 0.00237 0.00658 1.33865 D87 1.18478 0.00002 0.00558 0.00149 0.00708 1.19186 D88 -0.80910 0.00005 0.00399 0.00270 0.00669 -0.80240 D89 -0.88747 -0.00001 0.00577 0.00080 0.00657 -0.88090 D90 -2.88135 0.00001 0.00417 0.00201 0.00618 -2.87517 D91 -2.28396 0.00004 0.01891 0.00826 0.02717 -2.25678 D92 0.87802 -0.00002 0.01757 0.00517 0.02275 0.90077 D93 -0.13087 0.00003 0.01765 0.00761 0.02526 -0.10562 D94 3.03110 -0.00002 0.01632 0.00452 0.02084 3.05194 D95 1.89162 0.00002 0.01960 0.00835 0.02795 1.91958 D96 -1.22959 -0.00004 0.01827 0.00527 0.02353 -1.20605 D97 -3.11133 0.00001 0.00108 -0.00034 0.00074 -3.11060 D98 0.01528 -0.00005 -0.00009 -0.00062 -0.00071 0.01457 D99 3.09214 0.00009 0.00294 0.00324 0.00618 3.09832 D100 3.11322 0.00011 0.00346 0.00323 0.00670 3.11992 D101 -0.02999 0.00004 0.00166 0.00030 0.00195 -0.02804 D102 -0.00891 0.00006 0.00218 0.00029 0.00247 -0.00644 D103 -0.17093 -0.00000 -0.01675 -0.01352 -0.03026 -0.20119 D104 -0.21776 -0.00004 -0.01789 -0.01347 -0.03137 -0.24913 D105 -3.06660 0.00002 0.00372 0.00212 0.00582 -3.06078 D106 0.03848 -0.00001 0.00284 0.00217 0.00497 0.04346 Item Value Threshold Converged? Maximum Force 0.000286 0.002500 YES RMS Force 0.000061 0.001667 YES Maximum Displacement 0.070465 0.010000 NO RMS Displacement 0.020443 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531473 0.000000 3 C 1.531959 2.550989 0.000000 4 C 2.566620 1.546956 3.935029 0.000000 5 N 2.447996 3.820798 1.452747 5.014148 0.000000 6 C 3.887036 2.505870 5.054652 1.529709 6.293662 7 N 3.037613 2.474740 4.421066 1.458627 5.299690 8 C 3.636928 4.887880 2.358421 6.187925 1.280121 9 O 4.758580 3.357615 5.859260 2.437976 7.126692 10 O 4.374870 3.046651 5.416098 2.401690 6.662942 11 N 4.740590 6.115303 3.656060 7.299874 2.323092 12 N 4.347306 5.299688 2.851584 6.754733 2.403528 13 C 13.846758 12.434728 14.558169 11.891399 15.900975 14 C 15.274670 13.845734 15.938846 13.340526 17.299380 15 C 13.277584 11.921939 13.892105 11.514559 15.205407 16 C 15.973360 14.515803 16.723312 13.893790 18.095544 17 N 15.341805 13.899334 15.886690 13.532954 17.272250 18 C 11.872174 10.547883 12.520804 10.127988 13.809729 19 O 16.299562 14.810490 17.032970 14.198754 18.431723 20 O 16.336656 14.910158 17.173767 14.183263 18.511666 21 O 11.609726 10.374562 12.260697 9.968242 13.484226 22 O 11.014617 9.622855 11.688556 9.179363 13.025111 23 H 1.098385 2.166362 2.149849 2.826489 2.667141 24 H 1.093960 2.161792 2.155255 2.772768 2.673984 25 H 2.170968 1.097529 2.813946 2.164038 4.144155 26 H 2.170527 1.100479 2.774323 2.159273 4.118221 27 H 2.158168 2.774256 1.104444 4.200164 2.113427 28 H 2.160711 2.760522 1.108707 4.220862 2.134239 29 H 2.752487 2.156097 4.200037 1.096764 5.100754 30 H 3.901702 3.357608 5.351554 2.039416 6.152584 31 H 3.543400 2.778527 4.731694 2.024758 5.712047 32 H 5.264091 3.856750 6.231381 3.227726 7.531535 33 H 4.653888 6.130548 3.844166 7.155548 2.395527 34 H 5.527488 6.856351 4.337491 8.092403 3.080152 35 H 5.178868 6.128293 3.729867 7.573367 3.187498 36 H 4.007356 4.709244 2.506765 6.222549 2.616638 37 H 13.954387 12.566720 14.758642 11.909484 16.071301 38 H 13.250736 11.800431 13.969982 11.248145 15.340851 39 H 15.890401 14.497262 16.546828 14.000629 17.879830 40 H 13.942145 12.635611 14.551051 12.231153 15.825842 41 H 13.377944 12.011066 13.888203 11.725512 15.223303 42 H 16.327396 14.886338 16.845495 14.539997 18.232125 43 H 15.087065 13.613996 15.637675 13.238031 17.046519 44 H 16.821694 15.382050 17.698709 14.599093 19.042408 45 H 10.128032 8.762564 10.829357 8.310046 12.145251 6 7 8 9 10 6 C 0.000000 7 N 2.485280 0.000000 8 C 7.382221 6.542158 0.000000 9 O 1.212511 2.836048 8.213012 0.000000 10 O 1.356878 3.659341 7.652879 2.252654 0.000000 11 N 8.582202 7.556121 1.401021 9.443178 8.848362 12 N 7.750896 7.251915 1.396517 8.530230 7.924865 13 C 10.442828 12.828339 16.633896 10.189764 9.587465 14 C 11.874585 14.257442 18.001811 11.567228 11.051663 15 C 10.131477 12.581746 15.859716 10.034066 9.141314 16 C 12.400013 14.691535 18.865480 11.979314 11.691192 17 N 12.063491 14.471459 17.906349 11.729971 11.265290 18 C 8.786947 11.235549 14.485977 8.785124 7.738369 19 O 12.681712 14.923127 19.207875 12.158771 12.075026 20 O 12.717791 14.960249 19.326220 12.336005 11.988971 21 O 8.729404 11.146411 14.139321 8.887628 7.572749 22 O 7.770787 10.219828 13.746026 7.652489 6.831640 23 H 4.167764 3.447361 3.809165 5.194150 4.427668 24 H 4.216918 2.675893 3.937274 4.928671 4.956996 25 H 2.638594 3.405446 5.044591 3.606155 2.673769 26 H 2.767407 2.693599 5.098946 3.259215 3.517455 27 H 5.183418 4.520177 2.782205 5.794362 5.698134 28 H 5.121413 5.007925 2.627940 6.000017 5.217934 29 H 2.135111 2.085829 6.277909 3.193416 2.526701 30 H 2.744133 1.019060 7.415680 2.969528 3.861754 31 H 2.582505 1.020533 6.901419 2.522768 3.904500 32 H 1.877932 4.345303 8.486663 2.278399 0.975990 33 H 8.533898 7.274427 1.989333 9.394712 8.875768 34 H 9.351423 8.282405 2.030944 10.150624 9.665282 35 H 8.541441 8.148584 2.033817 9.369908 8.601820 36 H 7.076452 6.839991 2.039191 7.830891 7.196728 37 H 10.482164 12.812002 16.855749 10.249433 9.626240 38 H 9.764810 12.124005 16.098474 9.418533 9.004530 39 H 12.566596 14.967903 18.559332 12.336149 11.669488 40 H 10.894770 13.338823 16.455760 10.875422 9.838502 41 H 10.340046 12.812453 15.817394 10.220970 9.370316 42 H 13.070791 15.477355 18.844059 12.727925 12.274273 43 H 11.744946 14.108771 17.702268 11.321290 11.041615 44 H 13.125202 15.299366 19.891275 12.674533 12.473181 45 H 6.937451 9.390904 12.881979 6.911351 5.938929 11 12 13 14 15 11 N 0.000000 12 N 2.322502 0.000000 13 C 17.891233 16.452354 0.000000 14 C 19.275896 17.760932 1.546117 0.000000 15 C 17.091629 15.620147 1.536662 2.548354 0.000000 16 C 20.151022 18.685112 2.510394 1.531179 3.884366 17 N 19.208627 17.559883 2.469136 1.457688 2.980570 18 C 15.697382 14.303078 2.554532 3.913346 1.510975 19 O 20.522211 19.004380 3.394456 2.436644 4.767854 20 O 20.577370 19.227696 3.002429 2.397979 4.357255 21 O 15.293310 13.993460 3.573674 4.883239 2.428769 22 O 15.001706 13.575458 2.890489 4.311671 2.382921 23 H 4.729703 4.651836 13.882475 15.345545 13.264695 24 H 4.889656 4.820223 14.497409 15.927477 14.015470 25 H 6.309241 5.261670 11.794730 13.201088 11.179462 26 H 6.395384 5.349769 12.526676 13.883866 12.068939 27 H 4.112925 2.974331 14.652974 15.989165 14.038634 28 H 3.952313 2.714782 14.012465 15.376824 13.256467 29 H 7.274565 6.956977 11.987081 13.476766 11.560270 30 H 8.360741 8.188617 12.699756 14.142469 12.535305 31 H 7.986624 7.487036 12.708586 14.089632 12.526674 32 H 9.719155 8.666457 8.684219 10.134130 8.292655 33 H 1.014572 3.192826 18.127280 19.543045 17.377906 34 H 1.016027 2.515751 18.641196 20.000586 17.838723 35 H 2.458437 1.013417 16.903984 18.199917 15.999631 36 H 3.219214 1.011480 15.523080 16.813136 14.693071 37 H 18.083588 16.759822 1.095360 2.167708 2.176177 38 H 17.384060 15.920007 1.096368 2.165708 2.166091 39 H 19.805527 18.317057 2.157774 1.097215 2.749045 40 H 17.650697 16.221052 2.183941 2.835668 1.093744 41 H 17.073318 15.485321 2.150238 2.723317 1.096503 42 H 20.147665 18.465807 3.351351 2.039821 3.834760 43 H 19.029282 17.356863 2.789064 2.025716 3.505559 44 H 21.149602 19.821612 3.833729 3.228680 5.259896 45 H 14.119927 12.755842 3.793760 5.255544 3.205613 16 17 18 19 20 16 C 0.000000 17 N 2.488414 0.000000 18 C 5.064676 4.347238 0.000000 19 O 1.211422 2.825761 5.896633 0.000000 20 O 1.355391 3.667441 5.404422 2.255066 0.000000 21 O 6.044357 5.392965 1.210827 6.965371 6.212646 22 O 5.252819 4.595772 1.361082 5.866454 5.726972 23 H 16.072831 15.487232 11.816523 16.474271 16.364340 24 H 16.547718 16.022383 12.619398 16.833447 16.889116 25 H 13.960537 13.225991 9.795900 14.303747 14.376249 26 H 14.520829 13.850693 10.761503 14.730232 14.993713 27 H 16.741253 15.863875 12.720875 16.975719 17.258112 28 H 16.239799 15.289931 11.892530 16.587455 16.713348 29 H 14.057055 13.755924 10.123051 14.445622 14.261252 30 H 14.499987 14.450376 11.193844 14.744395 14.688059 31 H 14.480488 14.238648 11.242228 14.632817 14.813884 32 H 10.753077 10.339031 6.926984 11.114926 11.080380 33 H 20.368550 19.540674 15.957235 20.745681 20.743342 34 H 20.881800 19.879968 16.469037 21.220910 21.349763 35 H 19.181875 17.981562 14.689170 19.536388 19.726293 36 H 17.743328 16.586368 13.397805 18.050571 18.312448 37 H 2.671835 3.404852 2.842938 3.684598 2.639437 38 H 2.770453 2.710167 2.768144 3.318743 3.448635 39 H 2.133017 2.084808 4.187062 3.170250 2.546522 40 H 4.198755 3.408746 2.109056 5.222778 4.463899 41 H 4.167576 2.572592 2.129626 4.873326 4.910068 42 H 2.762297 1.018676 5.266786 2.955968 3.905502 43 H 2.578640 1.020453 4.682506 2.515817 3.895410 44 H 1.881048 4.356517 6.243968 2.289874 0.976131 45 H 6.160637 5.566892 1.876475 6.779380 6.545007 21 22 23 24 25 21 O 0.000000 22 O 2.250440 0.000000 23 H 11.449290 11.052735 0.000000 24 H 12.397078 11.710412 1.758121 0.000000 25 H 9.574957 8.937231 2.506425 3.072345 0.000000 26 H 10.702804 9.749667 3.078014 2.537994 1.762523 27 H 12.560253 11.810591 3.059211 2.501414 3.146102 28 H 11.594234 11.126342 2.505544 3.064665 2.569281 29 H 9.842979 9.281919 2.564329 3.030070 2.518424 30 H 11.100451 10.192171 4.120167 3.514983 4.177117 31 H 11.260299 10.145975 4.169922 3.170456 3.701020 32 H 6.860709 5.951726 5.381133 5.829115 3.448509 33 H 15.541953 15.247287 4.558752 4.625122 6.452148 34 H 16.096612 15.752151 5.634880 5.613672 7.071106 35 H 14.327465 14.033228 5.343311 5.707938 5.979451 36 H 13.123773 12.655259 4.405786 4.627815 4.553267 37 H 3.636359 3.256080 13.931031 14.572557 11.962965 38 H 3.916987 2.552313 13.355974 13.860379 11.213022 39 H 4.959372 4.877493 15.901497 16.577216 13.810569 40 H 2.546046 3.286165 13.860965 14.709025 11.857347 41 H 3.056469 2.710936 13.426896 14.142431 11.239270 42 H 6.250714 5.597276 16.478592 17.014731 14.204262 43 H 5.823832 4.633416 15.296425 15.724553 12.993839 44 H 7.073360 6.442850 16.873897 17.325708 14.902498 45 H 2.267559 0.975461 10.128847 10.834714 8.066001 26 27 28 29 30 26 H 0.000000 27 H 2.541121 0.000000 28 H 3.063437 1.768118 0.000000 29 H 3.054452 4.712922 4.414996 0.000000 30 H 3.658374 5.517645 5.913928 2.324215 0.000000 31 H 2.583610 4.592628 5.322500 2.916382 1.619323 32 H 4.143417 6.418352 5.986368 3.450454 4.474717 33 H 6.476938 4.370628 4.331965 7.064545 8.006916 34 H 7.013095 4.586966 4.643342 8.148497 9.117765 35 H 6.247097 3.954062 3.426312 7.694803 9.064390 36 H 4.698786 2.530034 2.108930 6.496714 7.798815 37 H 12.725301 14.907781 14.249690 11.932580 12.602331 38 H 11.822903 14.003604 13.472210 11.423207 12.006357 39 H 14.594471 16.650538 15.945241 14.070544 14.844897 40 H 12.847501 14.756676 13.879142 12.200715 13.276972 41 H 12.085636 13.975283 13.217494 11.844723 12.844735 42 H 14.823198 16.810177 16.233958 14.768750 15.461059 43 H 13.496651 15.553795 15.087712 13.531568 14.092457 44 H 15.437570 17.756691 17.284930 14.701526 14.988518 45 H 8.949288 10.998023 10.271205 8.367911 9.369565 31 32 33 34 35 31 H 0.000000 32 H 4.426595 0.000000 33 H 7.768452 9.784753 0.000000 34 H 8.631609 10.510002 1.674770 0.000000 35 H 8.427009 9.336320 3.446803 2.527423 0.000000 36 H 7.016878 7.882420 4.000986 3.510306 1.680641 37 H 12.745004 8.747540 18.265052 18.870537 17.224426 38 H 11.939331 8.067775 17.612666 18.113500 16.419109 39 H 14.855436 10.782361 20.078667 20.547308 18.713089 40 H 13.343468 9.035042 17.938891 18.415743 16.553153 41 H 12.703576 8.514672 17.416280 17.776859 15.846766 42 H 15.232480 11.349234 20.497612 20.807128 18.871042 43 H 13.812329 10.093045 19.353614 19.679365 17.822176 44 H 15.121361 11.558130 21.289681 21.919863 20.353794 45 H 9.372607 5.090565 14.345830 14.890090 13.215811 36 37 38 39 40 36 H 0.000000 37 H 15.857762 0.000000 38 H 14.982551 1.764464 0.000000 39 H 17.379116 2.506180 3.059586 0.000000 40 H 15.310788 2.516772 3.080922 2.590306 0.000000 41 H 14.534216 3.064912 2.516098 3.012908 1.769325 42 H 17.486931 4.177039 3.678247 2.313262 4.066990 43 H 16.376454 3.725648 2.621503 2.914328 4.147536 44 H 18.909677 3.448055 4.099056 3.461069 5.424910 45 H 11.854440 4.009079 3.464637 5.774141 3.974522 41 42 43 44 45 41 H 0.000000 42 H 3.401249 0.000000 43 H 3.075721 1.619401 0.000000 44 H 5.786389 4.518337 4.423627 0.000000 45 H 3.558218 6.565031 5.596066 7.239177 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.562794 0.643976 -0.294885 2 6 0 5.120835 0.840016 0.182326 3 6 0 7.294771 -0.463389 0.469869 4 6 0 4.399341 2.003301 -0.538291 5 7 0 8.652707 -0.602357 -0.027293 6 6 0 2.921083 1.994722 -0.144986 7 7 0 5.047987 3.276462 -0.245183 8 6 0 9.332697 -1.637614 0.296075 9 8 0 2.404298 2.759141 0.641640 10 8 0 2.227196 1.002301 -0.757144 11 7 0 10.585049 -1.864934 -0.289415 12 7 0 8.987320 -2.635867 1.209564 13 6 0 -7.245245 -0.389963 -0.253209 14 6 0 -8.642431 -0.659397 0.351566 15 6 0 -6.503579 -1.699502 -0.563642 16 6 0 -9.390227 0.667258 0.510604 17 7 0 -8.523989 -1.392334 1.606010 18 6 0 -5.089321 -1.499940 -1.056687 19 8 0 -9.620000 1.211940 1.567991 20 8 0 -9.760025 1.193087 -0.682644 21 8 0 -4.605966 -1.994621 -2.050547 22 8 0 -4.370503 -0.690494 -0.231677 23 1 0 6.570532 0.393069 -1.364200 24 1 0 7.117422 1.580967 -0.189127 25 1 0 4.542010 -0.079931 0.029910 26 1 0 5.106142 1.045653 1.263321 27 1 0 7.295836 -0.212499 1.545439 28 1 0 6.716313 -1.404477 0.375147 29 1 0 4.456577 1.822167 -1.618479 30 1 0 4.655746 4.003657 -0.841686 31 1 0 4.799130 3.549702 0.706078 32 1 0 1.316189 1.056602 -0.411206 33 1 0 10.860285 -1.057410 -0.838511 34 1 0 11.305207 -2.113437 0.382842 35 1 0 9.314493 -3.561076 0.956659 36 1 0 8.015162 -2.637461 1.488848 37 1 0 -7.357840 0.210300 -1.162506 38 1 0 -6.659241 0.204300 0.457758 39 1 0 -9.211492 -1.272442 -0.358523 40 1 0 -7.030259 -2.279652 -1.326734 41 1 0 -6.470620 -2.302472 0.351597 42 1 0 -9.442866 -1.720069 1.899192 43 1 0 -8.229054 -0.739810 2.333025 44 1 0 -10.199606 2.042135 -0.485872 45 1 0 -3.477903 -0.642233 -0.622141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4451918 0.0302599 0.0291439 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1531.4447537421 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14248957 A.U. after 10 cycles Convg = 0.5897D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000590313 RMS 0.000066995 Step number 25 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00029 0.00123 0.00228 0.00232 0.00234 Eigenvalues --- 0.00266 0.00313 0.00342 0.00376 0.00564 Eigenvalues --- 0.00708 0.01309 0.01443 0.01701 0.01829 Eigenvalues --- 0.02059 0.02587 0.02719 0.02950 0.03219 Eigenvalues --- 0.03418 0.03492 0.03579 0.03598 0.03727 Eigenvalues --- 0.03782 0.03955 0.03994 0.04180 0.04546 Eigenvalues --- 0.04599 0.04619 0.04668 0.04705 0.04745 Eigenvalues --- 0.04765 0.04869 0.05098 0.05324 0.05463 Eigenvalues --- 0.05776 0.06022 0.06257 0.06573 0.06682 Eigenvalues --- 0.08088 0.08295 0.08335 0.09783 0.11475 Eigenvalues --- 0.12037 0.12194 0.12250 0.13086 0.13525 Eigenvalues --- 0.14093 0.15132 0.15779 0.15945 0.15998 Eigenvalues --- 0.16006 0.16024 0.16046 0.16120 0.16172 Eigenvalues --- 0.16449 0.16810 0.17333 0.17865 0.19094 Eigenvalues --- 0.19219 0.19580 0.21750 0.21926 0.22054 Eigenvalues --- 0.22242 0.23061 0.24339 0.24824 0.24949 Eigenvalues --- 0.25069 0.25247 0.25633 0.26467 0.27276 Eigenvalues --- 0.27391 0.27532 0.27723 0.27892 0.28078 Eigenvalues --- 0.29542 0.34220 0.34245 0.34279 0.34296 Eigenvalues --- 0.34327 0.34372 0.34392 0.34399 0.34419 Eigenvalues --- 0.34448 0.34459 0.34510 0.35245 0.35795 Eigenvalues --- 0.37113 0.37685 0.38065 0.43988 0.43999 Eigenvalues --- 0.44014 0.44321 0.46668 0.49800 0.55117 Eigenvalues --- 0.60638 0.61125 0.61257 0.63251 0.66389 Eigenvalues --- 0.71873 0.76660 0.77828 0.79065 0.90898 Eigenvalues --- 0.91751 0.93894 0.94793 1.020361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.391 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74734 -0.42943 -0.79308 0.22162 0.81812 DIIS coeff's: -0.65770 -0.13164 0.31673 -0.13324 0.00780 DIIS coeff's: 0.09431 -0.04550 -0.03503 0.01969 Cosine: 0.554 > 0.500 Length: 2.647 GDIIS step was calculated using 14 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01698187 RMS(Int)= 0.00003224 Iteration 2 RMS(Cart)= 0.00003822 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89406 0.00001 -0.00002 0.00004 0.00002 2.89408 R2 2.89498 0.00000 0.00009 0.00007 0.00016 2.89514 R3 2.07565 0.00000 -0.00004 0.00001 -0.00002 2.07562 R4 2.06728 -0.00000 0.00005 -0.00006 -0.00001 2.06728 R5 2.92332 -0.00007 -0.00027 -0.00016 -0.00043 2.92289 R6 2.07403 0.00000 0.00000 -0.00007 -0.00007 2.07396 R7 2.07960 -0.00001 0.00018 -0.00007 0.00011 2.07971 R8 2.74529 -0.00005 -0.00075 0.00003 -0.00072 2.74457 R9 2.08710 -0.00001 0.00011 -0.00001 0.00010 2.08720 R10 2.09515 0.00000 0.00030 -0.00009 0.00021 2.09536 R11 2.89073 0.00001 -0.00056 0.00017 -0.00039 2.89034 R12 2.75641 0.00014 0.00039 -0.00007 0.00032 2.75672 R13 2.07258 0.00001 0.00002 0.00015 0.00017 2.07275 R14 2.41908 -0.00009 0.00022 -0.00020 0.00001 2.41909 R15 2.29131 0.00006 -0.00009 -0.00008 -0.00016 2.29115 R16 2.56413 0.00002 0.00080 0.00004 0.00083 2.56496 R17 1.92574 0.00002 0.00011 -0.00001 0.00011 1.92585 R18 1.92853 0.00002 0.00007 -0.00001 0.00005 1.92858 R19 2.64755 0.00059 -0.00072 0.00031 -0.00041 2.64714 R20 2.63903 -0.00004 0.00018 0.00018 0.00036 2.63940 R21 1.84435 0.00012 -0.00073 0.00036 -0.00038 1.84397 R22 11.22295 0.00009 0.03873 0.02960 0.06833 11.29128 R23 1.91726 -0.00005 -0.00018 0.00001 -0.00018 1.91709 R24 1.92001 -0.00011 -0.00018 -0.00007 -0.00025 1.91976 R25 1.91508 0.00016 0.00042 0.00001 0.00043 1.91551 R26 1.91142 0.00015 0.00042 -0.00003 0.00040 1.91182 R27 2.92174 -0.00001 0.00037 -0.00019 0.00017 2.92191 R28 2.90387 -0.00006 -0.00001 -0.00009 -0.00010 2.90377 R29 2.06993 0.00002 0.00002 0.00004 0.00006 2.06999 R30 2.07184 -0.00001 -0.00004 0.00005 0.00001 2.07184 R31 2.89351 -0.00004 -0.00096 0.00014 -0.00081 2.89270 R32 2.75463 0.00014 0.00033 0.00017 0.00050 2.75513 R33 2.07344 -0.00002 -0.00013 0.00005 -0.00007 2.07337 R34 2.85533 0.00004 0.00007 0.00007 0.00014 2.85546 R35 2.06688 -0.00000 0.00007 -0.00005 0.00002 2.06689 R36 2.07209 0.00001 -0.00006 -0.00012 -0.00019 2.07191 R37 2.28926 0.00012 0.00011 0.00001 0.00012 2.28938 R38 2.56132 -0.00045 0.00020 -0.00025 -0.00006 2.56126 R39 1.92502 0.00004 -0.00014 0.00014 -0.00000 1.92502 R40 1.92838 0.00004 -0.00020 0.00021 0.00001 1.92839 R41 2.28813 0.00009 -0.00017 0.00007 -0.00010 2.28803 R42 2.57207 -0.00011 0.00013 -0.00008 0.00005 2.57212 R43 1.84462 0.00017 -0.00027 0.00021 -0.00006 1.84456 R44 11.24713 0.00002 0.03782 0.02879 0.06660 11.31373 R45 1.84336 0.00015 -0.00076 0.00033 -0.00043 1.84292 A1 1.96801 0.00001 -0.00024 0.00017 -0.00007 1.96794 A2 1.91689 -0.00000 -0.00001 -0.00004 -0.00005 1.91684 A3 1.91516 0.00000 0.00035 0.00006 0.00041 1.91557 A4 1.89389 -0.00000 -0.00006 0.00004 -0.00002 1.89387 A5 1.90564 -0.00001 0.00018 -0.00011 0.00007 1.90571 A6 1.86106 0.00000 -0.00022 -0.00014 -0.00036 1.86069 A7 1.97169 -0.00002 0.00023 0.00000 0.00023 1.97192 A8 1.92410 0.00000 -0.00006 -0.00009 -0.00015 1.92395 A9 1.92045 0.00001 0.00008 -0.00000 0.00008 1.92053 A10 1.89615 0.00001 -0.00018 -0.00006 -0.00024 1.89591 A11 1.88687 0.00001 0.00021 0.00015 0.00037 1.88724 A12 1.86084 -0.00000 -0.00032 -0.00001 -0.00032 1.86052 A13 1.92296 -0.00001 0.00024 -0.00013 0.00011 1.92307 A14 1.89907 0.00001 -0.00033 0.00021 -0.00012 1.89895 A15 1.89824 -0.00002 -0.00050 0.00013 -0.00037 1.89787 A16 1.93275 0.00000 0.00061 -0.00032 0.00029 1.93304 A17 1.95763 0.00002 0.00020 0.00016 0.00036 1.95799 A18 1.85097 -0.00000 -0.00029 -0.00003 -0.00031 1.85066 A19 1.90363 0.00011 0.00091 0.00068 0.00159 1.90522 A20 1.93409 -0.00004 -0.00014 0.00004 -0.00011 1.93398 A21 1.88626 -0.00001 -0.00038 0.00005 -0.00032 1.88594 A22 1.96380 -0.00005 0.00039 -0.00016 0.00022 1.96402 A23 1.87835 -0.00004 -0.00028 -0.00056 -0.00085 1.87750 A24 1.89532 0.00002 -0.00052 -0.00006 -0.00059 1.89473 A25 2.07995 0.00009 0.00055 -0.00015 0.00040 2.08035 A26 2.18357 -0.00008 0.00080 -0.00014 0.00065 2.18423 A27 1.96307 0.00007 -0.00036 0.00009 -0.00028 1.96279 A28 2.13630 0.00000 -0.00038 0.00004 -0.00035 2.13594 A29 1.91141 -0.00005 -0.00017 -0.00042 -0.00058 1.91083 A30 1.88869 -0.00002 0.00002 0.00004 0.00005 1.88874 A31 1.83454 0.00002 -0.00072 0.00007 -0.00065 1.83389 A32 2.09495 -0.00007 -0.00020 -0.00014 -0.00035 2.09460 A33 2.22932 0.00009 -0.00006 0.00015 0.00009 2.22941 A34 1.95891 -0.00001 0.00026 -0.00000 0.00026 1.95918 A35 1.85119 -0.00000 -0.00054 -0.00002 -0.00060 1.85059 A36 2.32338 -0.00006 -0.00135 -0.00061 -0.00192 2.32146 A37 0.47494 -0.00005 -0.00063 -0.00052 -0.00113 0.47381 A38 1.91721 -0.00005 0.00047 0.00071 0.00116 1.91837 A39 1.97878 -0.00004 0.00036 0.00013 0.00047 1.97925 A40 1.93958 0.00005 0.00079 0.00056 0.00133 1.94090 A41 1.99272 0.00005 -0.00058 0.00020 -0.00038 1.99234 A42 2.00362 -0.00003 -0.00135 -0.00018 -0.00153 2.00209 A43 1.95817 -0.00004 -0.00164 -0.00015 -0.00180 1.95637 A44 1.94622 -0.00002 -0.00016 -0.00014 -0.00030 1.94592 A45 1.90426 0.00002 -0.00010 0.00032 0.00023 1.90449 A46 1.90055 -0.00001 -0.00004 -0.00020 -0.00024 1.90031 A47 1.92721 0.00000 -0.00003 0.00004 0.00000 1.92722 A48 1.91234 0.00002 0.00019 -0.00008 0.00011 1.91246 A49 1.87154 -0.00000 0.00014 0.00007 0.00021 1.87175 A50 1.90813 -0.00001 0.00027 -0.00053 -0.00025 1.90788 A51 1.92924 -0.00001 -0.00020 0.00022 0.00001 1.92925 A52 1.88904 -0.00000 -0.00036 0.00013 -0.00022 1.88883 A53 1.96703 -0.00000 0.00014 -0.00032 -0.00019 1.96683 A54 1.87342 0.00002 0.00048 0.00008 0.00055 1.87397 A55 1.89457 0.00000 -0.00032 0.00044 0.00011 1.89468 A56 1.98791 -0.00000 -0.00059 -0.00082 -0.00141 1.98650 A57 1.93966 0.00001 -0.00038 -0.00011 -0.00049 1.93917 A58 1.89074 -0.00001 0.00001 0.00007 0.00006 1.89080 A59 1.86827 -0.00002 0.00023 -0.00031 -0.00007 1.86821 A60 1.89321 0.00002 0.00029 0.00114 0.00144 1.89466 A61 1.88089 -0.00000 0.00050 0.00011 0.00061 1.88150 A62 2.18078 -0.00013 0.00044 -0.00046 -0.00003 2.18075 A63 1.95837 0.00005 0.00015 -0.00005 0.00010 1.95846 A64 2.14391 0.00008 -0.00057 0.00050 -0.00008 2.14383 A65 1.91362 -0.00003 0.00019 -0.00035 -0.00016 1.91346 A66 1.89133 -0.00003 -0.00018 -0.00005 -0.00023 1.89110 A67 1.83526 0.00002 0.00032 -0.00024 0.00008 1.83534 A68 2.19879 -0.00008 0.00025 -0.00006 0.00018 2.19897 A69 1.95527 0.00005 -0.00038 0.00004 -0.00034 1.95493 A70 2.12901 0.00003 0.00016 0.00000 0.00016 2.12918 A71 1.85755 0.00005 -0.00015 0.00003 -0.00012 1.85744 A72 2.29281 0.00004 0.00081 -0.00004 0.00080 2.29360 A73 1.84424 0.00000 0.00060 -0.00032 0.00026 1.84451 A74 0.44895 0.00004 0.00025 0.00029 0.00057 0.44952 A75 2.65990 0.00007 0.00041 0.00051 0.00098 2.66088 A76 2.69477 -0.00006 -0.00084 -0.00061 -0.00139 2.69338 D1 3.09210 -0.00000 0.00325 -0.00016 0.00309 3.09518 D2 -1.06601 0.00000 0.00313 -0.00030 0.00283 -1.06318 D3 0.98157 0.00000 0.00276 -0.00036 0.00240 0.98397 D4 -1.07660 0.00000 0.00300 -0.00003 0.00298 -1.07363 D5 1.04847 0.00000 0.00288 -0.00016 0.00272 1.05120 D6 3.09606 0.00000 0.00251 -0.00022 0.00229 3.09835 D7 0.96382 0.00000 0.00293 -0.00018 0.00275 0.96656 D8 3.08889 0.00001 0.00281 -0.00032 0.00249 3.09139 D9 -1.14671 0.00000 0.00244 -0.00038 0.00206 -1.14465 D10 3.14053 0.00000 -0.00095 0.00176 0.00081 3.14134 D11 -1.02067 0.00000 -0.00025 0.00141 0.00116 -1.01950 D12 0.98821 -0.00001 -0.00103 0.00156 0.00053 0.98874 D13 1.01301 0.00000 -0.00074 0.00168 0.00094 1.01395 D14 3.13500 0.00000 -0.00004 0.00133 0.00129 3.13629 D15 -1.13931 -0.00001 -0.00082 0.00148 0.00066 -1.13865 D16 -1.00901 0.00000 -0.00054 0.00188 0.00134 -1.00767 D17 1.11298 0.00001 0.00016 0.00153 0.00169 1.11467 D18 3.12186 -0.00000 -0.00062 0.00168 0.00106 3.12291 D19 3.00250 0.00001 0.00055 -0.00009 0.00045 3.00295 D20 -1.10955 -0.00000 0.00155 0.00020 0.00176 -1.10779 D21 0.96521 -0.00000 0.00060 0.00018 0.00078 0.96599 D22 0.86177 0.00001 0.00060 0.00006 0.00065 0.86242 D23 3.03290 0.00000 0.00161 0.00035 0.00196 3.03486 D24 -1.17552 -0.00000 0.00065 0.00033 0.00098 -1.17454 D25 -1.15119 0.00000 0.00095 0.00001 0.00097 -1.15022 D26 1.01995 -0.00000 0.00196 0.00031 0.00227 1.02222 D27 3.09471 -0.00001 0.00101 0.00029 0.00129 3.09600 D28 -2.90299 0.00001 -0.00090 -0.00012 -0.00101 -2.90400 D29 1.27836 0.00001 -0.00104 -0.00008 -0.00113 1.27724 D30 -0.78571 -0.00001 -0.00122 0.00006 -0.00116 -0.78687 D31 1.80941 0.00005 0.00406 0.00488 0.00894 1.81835 D32 -1.30876 0.00003 0.00283 0.00482 0.00765 -1.30110 D33 -0.34415 0.00005 0.00333 0.00445 0.00778 -0.33637 D34 2.82086 0.00003 0.00210 0.00439 0.00649 2.82736 D35 -2.43146 0.00007 0.00395 0.00499 0.00894 -2.42252 D36 0.73356 0.00006 0.00272 0.00494 0.00765 0.74121 D37 2.98382 -0.00002 0.01161 0.00219 0.01381 2.99763 D38 -1.30852 -0.00003 0.01068 0.00208 0.01277 -1.29575 D39 -1.16289 0.00006 0.01295 0.00299 0.01594 -1.14694 D40 0.82796 0.00005 0.01203 0.00288 0.01490 0.84286 D41 0.91454 0.00000 0.01248 0.00215 0.01463 0.92917 D42 2.90538 -0.00000 0.01156 0.00203 0.01359 2.91897 D43 3.01760 0.00000 0.00053 -0.00055 -0.00002 3.01758 D44 -0.12790 0.00001 0.00060 0.00015 0.00075 -0.12716 D45 3.09648 0.00006 0.00244 0.00123 0.00365 3.10013 D46 -3.12685 0.00005 0.00358 0.00198 0.00558 -3.12128 D47 -0.02242 0.00004 0.00123 0.00118 0.00238 -0.02004 D48 0.03743 0.00004 0.00237 0.00192 0.00431 0.04175 D49 0.14122 0.00010 0.00518 0.00225 0.00742 0.14864 D50 2.32283 0.00009 0.00679 0.00364 0.01043 2.33327 D51 -2.99703 0.00009 0.00513 0.00164 0.00676 -2.99027 D52 -0.81541 0.00008 0.00674 0.00303 0.00978 -0.80564 D53 2.54322 -0.00006 -0.00537 -0.00080 -0.00617 2.53706 D54 0.24689 -0.00002 -0.00095 -0.00060 -0.00155 0.24534 D55 -0.60203 -0.00005 -0.00531 -0.00014 -0.00545 -0.60748 D56 -2.89836 -0.00000 -0.00089 0.00006 -0.00083 -2.89920 D57 3.08441 0.00000 0.00021 0.00003 0.00031 3.08472 D58 0.03845 0.00001 0.00229 0.00138 0.00380 0.04224 D59 -0.38020 -0.00002 -0.01942 -0.01106 -0.03051 -0.41071 D60 -0.25417 -0.00001 -0.01683 -0.00935 -0.02612 -0.28029 D61 -3.04363 -0.00001 0.00201 -0.00209 -0.00007 -3.04370 D62 1.06450 0.00000 0.00181 -0.00147 0.00034 1.06485 D63 -1.00823 0.00001 0.00253 -0.00220 0.00033 -1.00790 D64 -0.91018 -0.00001 0.00181 -0.00192 -0.00011 -0.91029 D65 -3.08524 0.00000 0.00161 -0.00130 0.00031 -3.08493 D66 1.12522 0.00001 0.00233 -0.00203 0.00029 1.12551 D67 1.12728 -0.00001 0.00190 -0.00176 0.00014 1.12741 D68 -1.04778 0.00000 0.00170 -0.00114 0.00055 -1.04723 D69 -3.12051 0.00001 0.00242 -0.00188 0.00054 -3.11997 D70 -3.06269 -0.00001 -0.00266 -0.00035 -0.00301 -3.06570 D71 1.10868 0.00001 -0.00228 0.00073 -0.00155 1.10713 D72 -0.95448 0.00001 -0.00267 0.00062 -0.00205 -0.95653 D73 1.10032 -0.00001 -0.00242 -0.00068 -0.00310 1.09722 D74 -1.01149 0.00001 -0.00203 0.00039 -0.00164 -1.01313 D75 -3.07466 0.00000 -0.00242 0.00029 -0.00213 -3.07679 D76 -0.95731 -0.00002 -0.00268 -0.00075 -0.00343 -0.96073 D77 -3.06912 -0.00000 -0.00230 0.00033 -0.00196 -3.07108 D78 1.15090 -0.00001 -0.00268 0.00022 -0.00246 1.14844 D79 -1.89293 0.00005 0.00216 0.00132 0.00347 -1.88945 D80 1.23182 0.00004 0.00156 0.00080 0.00235 1.23417 D81 0.25991 0.00003 0.00218 0.00099 0.00317 0.26308 D82 -2.89853 0.00002 0.00158 0.00047 0.00205 -2.89648 D83 2.34497 0.00004 0.00216 0.00139 0.00355 2.34853 D84 -0.81346 0.00003 0.00156 0.00087 0.00243 -0.81103 D85 -2.95027 -0.00000 0.00533 0.00035 0.00567 -2.94460 D86 1.33865 0.00001 0.00494 0.00084 0.00578 1.34443 D87 1.19186 0.00001 0.00503 0.00109 0.00613 1.19799 D88 -0.80240 0.00003 0.00464 0.00159 0.00624 -0.79617 D89 -0.88090 -0.00001 0.00458 0.00090 0.00548 -0.87542 D90 -2.87517 0.00000 0.00419 0.00140 0.00559 -2.86958 D91 -2.25678 -0.00002 0.00844 0.00373 0.01217 -2.24461 D92 0.90077 0.00001 0.00651 0.00535 0.01187 0.91264 D93 -0.10562 -0.00002 0.00774 0.00283 0.01058 -0.09504 D94 3.05194 0.00001 0.00582 0.00445 0.01027 3.06221 D95 1.91958 -0.00002 0.00863 0.00337 0.01198 1.93156 D96 -1.20605 0.00000 0.00670 0.00498 0.01168 -1.19438 D97 -3.11060 -0.00001 -0.00026 0.00046 0.00020 -3.11039 D98 0.01457 -0.00002 -0.00084 -0.00005 -0.00089 0.01367 D99 3.09832 0.00003 0.00416 0.00061 0.00478 3.10311 D100 3.11992 0.00004 0.00501 0.00084 0.00583 3.12575 D101 -0.02804 0.00006 0.00233 0.00215 0.00449 -0.02355 D102 -0.00644 0.00007 0.00317 0.00238 0.00554 -0.00090 D103 -0.20119 -0.00000 -0.01487 -0.00886 -0.02375 -0.22494 D104 -0.24913 -0.00003 -0.01672 -0.00934 -0.02601 -0.27514 D105 -3.06078 0.00002 0.00382 0.00177 0.00564 -3.05514 D106 0.04346 -0.00000 0.00240 0.00139 0.00390 0.04736 Item Value Threshold Converged? Maximum Force 0.000590 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.057958 0.010000 NO RMS Displacement 0.016973 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531483 0.000000 3 C 1.532044 2.551007 0.000000 4 C 2.566637 1.546728 3.935068 0.000000 5 N 2.447855 3.820541 1.452365 5.014068 0.000000 6 C 3.887841 2.506938 5.055658 1.529504 6.294317 7 N 3.036644 2.474589 4.421717 1.458794 5.299338 8 C 3.637068 4.887997 2.358367 6.187968 1.280129 9 O 4.762398 3.362784 5.865705 2.438122 7.131614 10 O 4.372979 3.043553 5.411567 2.401651 6.659529 11 N 4.740090 6.114900 3.655534 7.299303 2.322679 12 N 4.347936 5.300319 2.852036 6.755128 2.403761 13 C 13.883855 12.471067 14.595300 11.924936 15.938672 14 C 15.312967 13.883300 15.977722 13.374818 17.338724 15 C 13.317310 11.960382 13.931650 11.549869 15.245958 16 C 16.008685 14.550759 16.759353 13.925771 18.131733 17 N 15.382912 13.939542 15.928852 13.569363 17.314883 18 C 11.912377 10.586728 12.560563 10.163668 13.850566 19 O 16.331954 14.842649 17.066554 14.227735 18.465227 20 O 16.371798 14.944984 17.209245 14.215524 18.547354 21 O 11.652855 10.415687 12.304254 10.004568 13.529254 22 O 11.051203 9.658670 11.723319 9.214181 13.060658 23 H 1.098372 2.166323 2.149901 2.825185 2.667514 24 H 1.093955 2.162097 2.155380 2.774454 2.673421 25 H 2.170843 1.097493 2.812509 2.163633 4.143088 26 H 2.170636 1.100535 2.775451 2.159392 4.118430 27 H 2.158193 2.773646 1.104498 4.200635 2.113341 28 H 2.160594 2.760471 1.108818 4.219762 2.134243 29 H 2.752624 2.155720 4.199260 1.096853 5.100434 30 H 3.906324 3.358106 5.356485 2.039205 6.159090 31 H 3.533346 2.772233 4.722356 2.024960 5.700766 32 H 5.263949 3.856151 6.229915 3.227307 7.530515 33 H 4.655216 6.131836 3.844918 7.157093 2.396525 34 H 5.529755 6.858106 4.338901 8.094866 3.082488 35 H 5.177310 6.126552 3.728352 7.570982 3.186661 36 H 4.006640 4.708664 2.505778 6.221564 2.615450 37 H 13.988502 12.600132 14.792497 11.940515 16.105762 38 H 13.287868 11.837035 14.007191 11.282170 15.378388 39 H 15.928410 14.534342 16.585316 14.034340 17.919012 40 H 13.982733 12.674588 14.591318 12.266953 15.867452 41 H 13.418313 12.050003 13.928881 11.760760 15.264986 42 H 16.368559 14.926714 16.887784 14.576598 18.274801 43 H 15.133295 13.659488 15.685262 13.279582 17.094351 44 H 16.854790 15.415016 17.732312 14.629576 19.076030 45 H 10.166270 8.799886 10.866235 8.345416 12.182947 6 7 8 9 10 6 C 0.000000 7 N 2.485423 0.000000 8 C 7.383240 6.542160 0.000000 9 O 1.212425 2.835615 8.219163 0.000000 10 O 1.357319 3.660662 7.648902 2.252756 0.000000 11 N 8.582592 7.554815 1.400806 9.447860 8.844864 12 N 7.752488 7.253242 1.396710 8.538640 7.919448 13 C 10.475922 12.860522 16.672553 10.219468 9.622867 14 C 11.908537 14.290353 18.042497 11.598338 11.087486 15 C 10.165809 12.615567 15.901222 10.065016 9.177428 16 C 12.431952 14.722245 18.902985 12.008227 11.725525 17 N 12.099462 14.506597 17.950646 11.764179 11.301813 18 C 8.821369 11.269627 14.527535 8.815557 7.774914 19 O 12.710788 14.950893 19.242943 12.185351 12.106105 20 O 12.749966 14.991192 19.362970 12.364224 12.024535 21 O 8.763505 11.180289 14.185715 8.916392 7.609871 22 O 7.805164 10.254172 13.781268 7.684196 6.867007 23 H 4.167663 3.443788 3.809902 5.195410 4.426987 24 H 4.218485 2.676257 3.936742 4.932135 4.957096 25 H 2.640175 3.405306 5.043802 3.612414 2.669447 26 H 2.768629 2.694753 5.099734 3.266908 3.512939 27 H 5.184352 4.522790 2.782014 5.802181 5.691999 28 H 5.121840 5.007775 2.628716 6.006787 5.211503 29 H 2.134362 2.085613 6.277364 3.191052 2.528322 30 H 2.736699 1.019117 7.422036 2.954209 3.860105 31 H 2.588678 1.020561 6.890526 2.532970 3.909887 32 H 1.877765 4.345612 8.485635 2.277805 0.975788 33 H 8.536222 7.273667 1.989855 9.399565 8.876328 34 H 9.354159 8.286068 2.030952 10.158791 9.662247 35 H 8.540209 8.147637 2.033924 9.375843 8.592997 36 H 7.076933 6.840290 2.038563 7.838919 7.189393 37 H 10.512708 12.841660 16.890973 10.275673 9.660127 38 H 9.798627 12.156907 16.136882 9.449489 9.040174 39 H 12.599785 15.000109 18.599894 12.366129 11.704837 40 H 10.929259 13.373000 16.498358 10.905997 9.875166 41 H 10.374234 12.846247 15.860376 10.252686 9.405154 42 H 13.107092 15.513065 18.888415 12.763093 12.310534 43 H 11.786172 14.149038 17.751834 11.361042 11.083141 44 H 13.155731 15.328572 19.926001 12.701045 12.507313 45 H 6.971953 9.425213 12.919625 6.942187 5.975087 11 12 13 14 15 11 N 0.000000 12 N 2.322688 0.000000 13 C 17.930387 16.490798 0.000000 14 C 19.317044 17.801923 1.546209 0.000000 15 C 17.134023 15.660952 1.536608 2.548126 0.000000 16 C 20.188682 18.723259 2.509897 1.530749 3.883672 17 N 19.253456 17.604808 2.469436 1.457952 2.980633 18 C 15.739801 14.343602 2.553374 3.912671 1.511047 19 O 20.557258 19.040616 3.392581 2.436288 4.766182 20 O 20.614265 19.264785 3.003279 2.397666 4.357585 21 O 15.340777 14.039202 3.568984 4.879801 2.428902 22 O 15.037619 13.608787 2.894272 4.314483 2.382728 23 H 4.729876 4.652819 13.920485 15.384639 13.305873 24 H 4.888216 4.820414 14.533927 15.964934 14.054526 25 H 6.308382 5.260801 11.832914 13.240682 11.219826 26 H 6.395450 5.351624 12.561865 13.920546 12.105827 27 H 4.112512 2.974398 14.687731 16.025782 14.075217 28 H 3.952660 2.716151 14.049992 15.416493 13.296423 29 H 7.273662 6.956146 12.020399 13.510622 11.595601 30 H 8.367237 8.194344 12.721076 14.163868 12.559048 31 H 7.974251 7.478063 12.749157 14.131062 12.567574 32 H 9.718207 8.664877 8.719139 10.169691 8.328154 33 H 1.014479 3.193034 18.169591 19.586900 17.423934 34 H 1.015893 2.512900 18.678881 20.040283 17.878805 35 H 2.460035 1.013644 16.939424 18.238243 16.037396 36 H 3.218992 1.011691 15.560569 16.853361 14.732748 37 H 18.119278 16.794643 1.095394 2.167981 2.176158 38 H 17.422767 15.958323 1.096371 2.165616 2.166128 39 H 19.846747 18.357753 2.157667 1.097178 2.748407 40 H 17.694467 16.262679 2.183550 2.834232 1.093754 41 H 17.117249 15.527954 2.150167 2.723933 1.096405 42 H 20.192489 18.510911 3.351103 2.039942 3.832339 43 H 19.079184 17.407345 2.792021 2.025789 3.509602 44 H 21.184289 19.856942 3.833985 3.228228 5.259847 45 H 14.158184 12.791830 3.794084 5.256181 3.205469 16 17 18 19 20 16 C 0.000000 17 N 2.488109 0.000000 18 C 5.063003 4.348283 0.000000 19 O 1.211487 2.825613 5.893932 0.000000 20 O 1.355360 3.667064 5.403210 2.255044 0.000000 21 O 6.038059 5.394278 1.210775 6.958883 6.204527 22 O 5.256986 4.596675 1.361108 5.868441 5.733924 23 H 16.108557 15.529190 11.858149 16.506869 16.399847 24 H 16.582299 16.062349 12.659085 16.864883 16.923800 25 H 13.997455 13.268315 9.836587 14.337972 14.412909 26 H 14.555173 13.890120 10.798670 14.761998 15.027844 27 H 16.775498 15.903648 12.757677 17.007727 17.291894 28 H 16.276581 15.333317 11.932363 16.622115 16.749183 29 H 14.088486 13.791728 10.158752 14.473918 14.293115 30 H 14.518757 14.473333 11.218366 14.759391 14.707834 31 H 14.520723 14.281503 11.283099 14.670223 14.854894 32 H 10.787048 10.375692 6.962563 11.145841 11.115120 33 H 20.408580 19.587699 16.003620 20.782440 20.783080 34 H 20.918707 19.923182 16.509195 21.255638 21.385975 35 H 19.217360 18.024250 14.726311 19.570321 19.760371 36 H 17.780813 16.630671 13.437042 18.086321 18.348742 37 H 2.671645 3.405296 2.840121 3.682868 2.640954 38 H 2.769863 2.709965 2.768165 3.315813 3.449963 39 H 2.133031 2.085091 4.185473 3.171120 2.545807 40 H 4.197119 3.407485 2.109075 5.220677 4.463096 41 H 4.167426 2.573414 2.130679 4.872209 4.910737 42 H 2.764705 1.018675 5.265619 2.961444 3.906152 43 H 2.575819 1.020458 4.688570 2.511102 3.893264 44 H 1.880920 4.355974 6.242270 2.289675 0.976099 45 H 6.161017 5.568270 1.876511 6.778000 6.546751 21 22 23 24 25 21 O 0.000000 22 O 2.250521 0.000000 23 H 11.493948 11.090642 0.000000 24 H 12.439257 11.747254 1.757869 0.000000 25 H 9.618550 8.973849 2.507241 3.072498 0.000000 26 H 10.742221 9.783668 3.078109 2.537654 1.762327 27 H 12.600774 11.842457 3.059240 2.502130 3.143111 28 H 11.638211 11.160346 2.505082 3.064671 2.567522 29 H 9.879263 9.316880 2.562875 3.032833 2.517385 30 H 11.125056 10.217253 4.124151 3.522689 4.176874 31 H 11.300540 10.187267 4.159909 3.159234 3.697054 32 H 6.895781 5.986969 5.381545 5.829954 3.448182 33 H 15.593439 15.287422 4.562184 4.624416 6.453961 34 H 16.141670 15.786070 5.637049 5.616688 7.070753 35 H 14.369986 14.062731 5.341535 5.706621 5.975773 36 H 13.168128 12.687170 4.405409 4.626765 4.551073 37 H 3.626874 3.261341 13.965994 14.606368 11.998089 38 H 3.914153 2.557462 13.393783 13.896968 11.251324 39 H 4.954692 4.879260 15.940503 16.614410 13.849723 40 H 2.545778 3.286375 13.903317 14.748986 11.898261 41 H 3.061286 2.706577 13.468787 14.181803 11.280304 42 H 6.249330 5.597025 16.520348 17.054907 14.246512 43 H 5.829952 4.640133 15.343255 15.769518 13.041474 44 H 7.064406 6.449749 16.907132 17.358346 14.937305 45 H 2.267907 0.975232 10.168229 10.872979 8.104471 26 27 28 29 30 26 H 0.000000 27 H 2.541562 0.000000 28 H 3.065399 1.768039 0.000000 29 H 3.054458 4.712736 4.412099 0.000000 30 H 3.657098 5.522657 5.916756 2.328429 0.000000 31 H 2.576797 4.584150 5.314513 2.917393 1.618988 32 H 4.141918 6.415489 5.983964 3.450318 4.468547 33 H 6.477319 4.370094 4.334363 7.067102 8.015442 34 H 7.015788 4.589247 4.643541 8.150220 9.128949 35 H 6.247290 3.953175 3.424530 7.690572 9.067954 36 H 4.699775 2.528383 2.109229 6.494221 7.802093 37 H 12.757521 14.939425 14.283594 11.963559 12.621768 38 H 11.858499 14.038632 13.509812 11.456863 12.027792 39 H 14.630545 16.686601 15.984461 14.103937 14.866164 40 H 12.884703 14.793740 13.919728 12.236791 13.301776 41 H 12.123102 14.012852 13.259061 11.879846 12.867869 42 H 14.863155 16.850351 16.277362 14.804420 15.484532 43 H 13.541530 15.599200 15.136668 13.572348 14.119758 44 H 15.470002 17.788859 17.318938 14.731543 15.006259 45 H 8.984837 11.032120 10.307411 8.403218 9.394468 31 32 33 34 35 31 H 0.000000 32 H 4.433061 0.000000 33 H 7.755790 9.787058 0.000000 34 H 8.623843 10.509564 1.675344 0.000000 35 H 8.416601 9.331504 3.448653 2.524658 0.000000 36 H 7.007739 7.879435 4.001040 3.507823 1.679985 37 H 12.783650 8.780447 18.304249 18.904967 17.255982 38 H 11.980782 8.103214 17.654172 18.151161 16.454484 39 H 14.896018 10.817234 20.122952 20.586695 18.751047 40 H 13.384501 9.070678 17.986724 18.456780 16.591693 41 H 12.743777 8.549252 17.463373 17.818301 15.886776 42 H 15.276190 11.385800 20.544576 20.850329 18.913849 43 H 13.860437 10.134845 19.405239 19.728105 17.870567 44 H 15.161119 11.591381 21.326926 21.954294 20.386185 45 H 9.413640 5.126168 14.388224 14.926560 13.247942 36 37 38 39 40 36 H 0.000000 37 H 15.891505 0.000000 38 H 15.019984 1.764630 0.000000 39 H 17.418955 2.506382 3.059383 0.000000 40 H 15.351130 2.516904 3.080757 2.588242 0.000000 41 H 14.575877 3.064903 2.515189 3.013658 1.769647 42 H 17.531491 4.177135 3.678779 2.311634 4.062091 43 H 16.426421 3.727852 2.624798 2.913924 4.149482 44 H 18.944294 3.448792 4.099662 3.460609 5.423931 45 H 11.888974 4.008540 3.466201 5.773795 3.974630 41 42 43 44 45 41 H 0.000000 42 H 3.399560 0.000000 43 H 3.080579 1.619456 0.000000 44 H 5.786639 4.519879 4.420542 0.000000 45 H 3.557084 6.565268 5.603272 7.240501 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.580407 0.644427 -0.293803 2 6 0 5.138026 0.838513 0.182966 3 6 0 7.312500 -0.464380 0.468920 4 6 0 4.414713 2.000037 -0.538177 5 7 0 8.670861 -0.600817 -0.026665 6 6 0 2.936379 1.991464 -0.145956 7 7 0 5.062774 3.274226 -0.247419 8 6 0 9.352101 -1.635639 0.295496 9 8 0 2.416374 2.761704 0.632696 10 8 0 2.245259 0.991936 -0.750615 11 7 0 10.605161 -1.859527 -0.289288 12 7 0 9.006991 -2.636737 1.206264 13 6 0 -7.264828 -0.389551 -0.251294 14 6 0 -8.663652 -0.655231 0.351588 15 6 0 -6.526008 -1.701270 -0.559031 16 6 0 -9.408162 0.673092 0.507975 17 7 0 -8.548809 -1.386855 1.607439 18 6 0 -5.112030 -1.503588 -1.053855 19 8 0 -9.635255 1.221183 1.564254 20 8 0 -9.777351 1.197203 -0.686181 21 8 0 -4.633279 -1.991119 -2.053398 22 8 0 -4.387906 -0.704733 -0.223139 23 1 0 6.588893 0.395921 -1.363660 24 1 0 7.134693 1.581380 -0.185995 25 1 0 4.560738 -0.082372 0.030645 26 1 0 5.122627 1.044059 1.264027 27 1 0 7.311591 -0.216455 1.545232 28 1 0 6.734558 -1.405580 0.370933 29 1 0 4.471835 1.817740 -1.618265 30 1 0 4.659691 4.002541 -0.835364 31 1 0 4.824827 3.542481 0.708073 32 1 0 1.333312 1.049460 -0.408261 33 1 0 10.883560 -1.048275 -0.831074 34 1 0 11.323190 -2.117490 0.381478 35 1 0 9.331604 -3.561765 0.948537 36 1 0 8.034229 -2.638601 1.484201 37 1 0 -7.374399 0.210002 -1.161469 38 1 0 -6.678735 0.203952 0.460238 39 1 0 -9.232647 -1.267997 -0.358735 40 1 0 -7.054154 -2.281330 -1.321192 41 1 0 -6.494136 -2.302343 0.357375 42 1 0 -9.468152 -1.716799 1.896650 43 1 0 -8.259046 -0.732673 2.335050 44 1 0 -10.214709 2.047707 -0.490911 45 1 0 -3.497629 -0.652220 -0.617762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4455927 0.0301137 0.0290079 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1530.5724397993 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14250396 A.U. after 10 cycles Convg = 0.3101D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000533002 RMS 0.000068114 Step number 26 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00124 0.00214 0.00234 0.00234 Eigenvalues --- 0.00246 0.00278 0.00334 0.00375 0.00527 Eigenvalues --- 0.00765 0.01153 0.01449 0.01707 0.01865 Eigenvalues --- 0.02098 0.02606 0.02730 0.02960 0.03219 Eigenvalues --- 0.03417 0.03495 0.03539 0.03605 0.03736 Eigenvalues --- 0.03782 0.03985 0.03992 0.04231 0.04544 Eigenvalues --- 0.04595 0.04612 0.04664 0.04716 0.04745 Eigenvalues --- 0.04769 0.04881 0.05110 0.05325 0.05463 Eigenvalues --- 0.05773 0.06023 0.06259 0.06568 0.06676 Eigenvalues --- 0.08084 0.08296 0.08338 0.09788 0.11477 Eigenvalues --- 0.12034 0.12198 0.12253 0.13080 0.13520 Eigenvalues --- 0.14100 0.15012 0.15796 0.15949 0.15985 Eigenvalues --- 0.16007 0.16024 0.16043 0.16096 0.16125 Eigenvalues --- 0.16444 0.16855 0.17288 0.17867 0.19029 Eigenvalues --- 0.19227 0.19587 0.21781 0.21926 0.22045 Eigenvalues --- 0.22252 0.23056 0.24337 0.24794 0.24976 Eigenvalues --- 0.25054 0.25200 0.25631 0.26479 0.27309 Eigenvalues --- 0.27426 0.27489 0.27627 0.27852 0.28110 Eigenvalues --- 0.29552 0.34236 0.34253 0.34284 0.34297 Eigenvalues --- 0.34345 0.34371 0.34390 0.34399 0.34422 Eigenvalues --- 0.34448 0.34473 0.34537 0.35297 0.35815 Eigenvalues --- 0.37248 0.37648 0.38005 0.43988 0.44008 Eigenvalues --- 0.44017 0.44306 0.46789 0.49714 0.54976 Eigenvalues --- 0.60459 0.61107 0.61213 0.63316 0.65097 Eigenvalues --- 0.71273 0.76619 0.78603 0.81446 0.90395 Eigenvalues --- 0.91508 0.93896 0.95238 1.020451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.410 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.66703 -0.38852 -0.35157 -0.13770 0.27226 DIIS coeff's: 0.29881 -0.35344 -0.18394 0.15107 0.04060 DIIS coeff's: -0.01372 -0.03474 0.00859 0.04523 -0.01995 Cosine: 0.570 > 0.500 Length: 3.033 GDIIS step was calculated using 15 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02002492 RMS(Int)= 0.00004890 Iteration 2 RMS(Cart)= 0.00005928 RMS(Int)= 0.00002732 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002732 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89408 0.00001 0.00012 -0.00008 0.00004 2.89413 R2 2.89514 -0.00002 0.00012 -0.00013 -0.00001 2.89513 R3 2.07562 0.00001 -0.00001 0.00000 -0.00001 2.07562 R4 2.06728 -0.00000 -0.00002 0.00002 -0.00001 2.06727 R5 2.92289 -0.00003 -0.00039 -0.00013 -0.00051 2.92238 R6 2.07396 0.00000 -0.00008 0.00002 -0.00005 2.07391 R7 2.07971 -0.00002 0.00009 -0.00006 0.00003 2.07974 R8 2.74457 0.00011 -0.00035 0.00018 -0.00017 2.74441 R9 2.08720 -0.00002 -0.00001 0.00002 0.00001 2.08720 R10 2.09536 -0.00004 0.00011 -0.00011 -0.00000 2.09536 R11 2.89034 0.00011 -0.00007 0.00022 0.00015 2.89049 R12 2.75672 0.00004 0.00064 -0.00031 0.00033 2.75705 R13 2.07275 0.00001 0.00005 0.00014 0.00019 2.07294 R14 2.41909 -0.00011 -0.00013 -0.00013 -0.00026 2.41884 R15 2.29115 0.00012 -0.00003 0.00008 0.00004 2.29120 R16 2.56496 -0.00019 0.00028 -0.00014 0.00014 2.56511 R17 1.92585 0.00000 0.00013 -0.00006 0.00007 1.92592 R18 1.92858 -0.00000 0.00012 -0.00010 0.00002 1.92860 R19 2.64714 0.00053 0.00091 0.00002 0.00093 2.64807 R20 2.63940 0.00003 0.00006 0.00013 0.00019 2.63959 R21 1.84397 0.00030 0.00008 0.00015 0.00025 1.84422 R22 11.29128 0.00008 0.05636 0.02767 0.08403 11.37531 R23 1.91709 -0.00003 -0.00015 0.00002 -0.00013 1.91695 R24 1.91976 -0.00006 -0.00034 0.00010 -0.00024 1.91952 R25 1.91551 0.00004 0.00051 -0.00016 0.00036 1.91587 R26 1.91182 0.00003 0.00051 -0.00017 0.00033 1.91215 R27 2.92191 -0.00001 -0.00009 0.00021 0.00012 2.92203 R28 2.90377 0.00003 -0.00001 0.00027 0.00026 2.90403 R29 2.06999 0.00001 0.00006 -0.00001 0.00005 2.07005 R30 2.07184 -0.00000 -0.00002 0.00006 0.00004 2.07188 R31 2.89270 0.00012 -0.00029 0.00019 -0.00010 2.89260 R32 2.75513 0.00004 0.00048 -0.00008 0.00041 2.75553 R33 2.07337 -0.00002 -0.00007 -0.00000 -0.00008 2.07329 R34 2.85546 -0.00001 0.00019 -0.00016 0.00003 2.85550 R35 2.06689 -0.00001 -0.00009 0.00003 -0.00005 2.06684 R36 2.07191 0.00002 -0.00008 -0.00005 -0.00013 2.07178 R37 2.28938 0.00006 0.00007 0.00009 0.00016 2.28954 R38 2.56126 -0.00044 -0.00049 -0.00030 -0.00079 2.56047 R39 1.92502 0.00004 0.00018 -0.00008 0.00010 1.92511 R40 1.92839 0.00005 0.00009 0.00003 0.00012 1.92851 R41 2.28803 0.00017 -0.00001 0.00014 0.00013 2.28816 R42 2.57212 -0.00013 -0.00010 -0.00013 -0.00023 2.57189 R43 1.84456 0.00020 0.00027 -0.00000 0.00026 1.84482 R44 11.31373 0.00003 0.05500 0.02682 0.08182 11.39555 R45 1.84292 0.00035 0.00002 0.00015 0.00017 1.84309 A1 1.96794 -0.00000 -0.00006 -0.00002 -0.00007 1.96787 A2 1.91684 -0.00001 0.00005 -0.00015 -0.00010 1.91674 A3 1.91557 0.00001 0.00018 0.00014 0.00033 1.91589 A4 1.89387 0.00001 -0.00009 0.00013 0.00005 1.89392 A5 1.90571 -0.00001 0.00010 -0.00019 -0.00009 1.90562 A6 1.86069 0.00001 -0.00021 0.00009 -0.00012 1.86058 A7 1.97192 -0.00001 0.00013 -0.00005 0.00008 1.97200 A8 1.92395 0.00000 -0.00015 0.00016 0.00001 1.92396 A9 1.92053 -0.00001 0.00009 -0.00024 -0.00016 1.92038 A10 1.89591 0.00001 -0.00008 0.00006 -0.00001 1.89590 A11 1.88724 0.00000 0.00019 0.00004 0.00023 1.88747 A12 1.86052 0.00000 -0.00019 0.00003 -0.00016 1.86037 A13 1.92307 -0.00002 -0.00006 0.00002 -0.00004 1.92303 A14 1.89895 0.00000 -0.00002 0.00002 0.00000 1.89895 A15 1.89787 0.00001 -0.00001 -0.00018 -0.00019 1.89768 A16 1.93304 0.00001 0.00025 0.00007 0.00032 1.93336 A17 1.95799 -0.00001 -0.00002 -0.00002 -0.00004 1.95795 A18 1.85066 0.00001 -0.00014 0.00009 -0.00005 1.85061 A19 1.90522 0.00002 0.00131 0.00021 0.00152 1.90674 A20 1.93398 0.00000 -0.00006 0.00011 0.00007 1.93405 A21 1.88594 0.00001 0.00005 -0.00021 -0.00017 1.88577 A22 1.96402 -0.00001 -0.00029 0.00039 0.00012 1.96414 A23 1.87750 -0.00001 -0.00070 -0.00030 -0.00100 1.87651 A24 1.89473 -0.00000 -0.00037 -0.00025 -0.00061 1.89412 A25 2.08035 0.00006 0.00042 -0.00007 0.00035 2.08070 A26 2.18423 -0.00011 -0.00002 -0.00000 -0.00002 2.18421 A27 1.96279 0.00007 0.00011 0.00004 0.00016 1.96295 A28 2.13594 0.00004 -0.00009 -0.00003 -0.00011 2.13583 A29 1.91083 -0.00001 -0.00058 0.00001 -0.00057 1.91026 A30 1.88874 -0.00002 -0.00011 -0.00008 -0.00020 1.88855 A31 1.83389 0.00001 -0.00039 -0.00008 -0.00047 1.83342 A32 2.09460 -0.00001 -0.00044 0.00020 -0.00024 2.09436 A33 2.22941 0.00005 0.00032 0.00002 0.00033 2.22974 A34 1.95918 -0.00004 0.00012 -0.00021 -0.00009 1.95908 A35 1.85059 0.00003 -0.00042 0.00030 -0.00009 1.85050 A36 2.32146 -0.00004 -0.00156 -0.00036 -0.00195 2.31951 A37 0.47381 -0.00007 -0.00093 -0.00059 -0.00157 0.47224 A38 1.91837 -0.00005 0.00030 -0.00006 0.00027 1.91864 A39 1.97925 -0.00002 0.00043 -0.00058 -0.00012 1.97913 A40 1.94090 0.00002 0.00087 -0.00007 0.00086 1.94176 A41 1.99234 0.00001 -0.00005 -0.00043 -0.00049 1.99185 A42 2.00209 0.00001 -0.00082 -0.00030 -0.00113 2.00096 A43 1.95637 -0.00000 -0.00112 -0.00021 -0.00134 1.95503 A44 1.94592 0.00002 -0.00017 0.00042 0.00025 1.94617 A45 1.90449 -0.00001 0.00009 -0.00015 -0.00006 1.90442 A46 1.90031 -0.00001 -0.00011 -0.00006 -0.00017 1.90015 A47 1.92722 0.00000 0.00006 -0.00013 -0.00007 1.92715 A48 1.91246 -0.00001 0.00001 -0.00009 -0.00008 1.91238 A49 1.87175 0.00000 0.00013 -0.00001 0.00012 1.87187 A50 1.90788 -0.00001 0.00023 -0.00031 -0.00007 1.90781 A51 1.92925 -0.00003 -0.00025 0.00010 -0.00014 1.92910 A52 1.88883 0.00002 -0.00009 0.00010 0.00000 1.88883 A53 1.96683 0.00002 -0.00009 -0.00006 -0.00013 1.96670 A54 1.87397 0.00000 0.00053 -0.00026 0.00027 1.87424 A55 1.89468 0.00000 -0.00035 0.00043 0.00009 1.89477 A56 1.98650 0.00005 -0.00116 -0.00026 -0.00142 1.98507 A57 1.93917 0.00001 -0.00029 0.00022 -0.00008 1.93910 A58 1.89080 -0.00001 0.00003 -0.00013 -0.00010 1.89071 A59 1.86821 -0.00003 -0.00003 0.00008 0.00004 1.86825 A60 1.89466 -0.00004 0.00080 -0.00011 0.00070 1.89536 A61 1.88150 0.00001 0.00078 0.00022 0.00100 1.88249 A62 2.18075 -0.00014 -0.00034 -0.00023 -0.00057 2.18018 A63 1.95846 0.00006 0.00011 0.00019 0.00030 1.95877 A64 2.14383 0.00008 0.00022 0.00005 0.00027 2.14410 A65 1.91346 -0.00002 -0.00041 0.00007 -0.00034 1.91312 A66 1.89110 -0.00004 -0.00025 -0.00021 -0.00046 1.89064 A67 1.83534 0.00002 -0.00043 0.00040 -0.00002 1.83532 A68 2.19897 -0.00005 0.00002 0.00022 0.00023 2.19921 A69 1.95493 0.00003 -0.00015 -0.00029 -0.00044 1.95448 A70 2.12918 0.00002 0.00015 0.00008 0.00023 2.12941 A71 1.85744 0.00008 0.00023 0.00027 0.00050 1.85793 A72 2.29360 0.00003 0.00067 0.00030 0.00094 2.29454 A73 1.84451 -0.00000 0.00027 0.00001 0.00032 1.84482 A74 0.44952 0.00004 0.00041 0.00029 0.00062 0.45014 A75 2.66088 0.00009 0.00083 0.00061 0.00132 2.66220 A76 2.69338 -0.00006 -0.00103 -0.00059 -0.00170 2.69168 D1 3.09518 -0.00001 0.00213 -0.00036 0.00177 3.09695 D2 -1.06318 -0.00000 0.00201 -0.00019 0.00181 -1.06136 D3 0.98397 -0.00000 0.00173 -0.00020 0.00153 0.98551 D4 -1.07363 -0.00001 0.00201 -0.00031 0.00171 -1.07192 D5 1.05120 0.00000 0.00189 -0.00014 0.00175 1.05295 D6 3.09835 0.00000 0.00162 -0.00015 0.00147 3.09982 D7 0.96656 -0.00000 0.00190 -0.00020 0.00170 0.96826 D8 3.09139 0.00001 0.00178 -0.00003 0.00175 3.09313 D9 -1.14465 0.00001 0.00151 -0.00004 0.00147 -1.14318 D10 3.14134 -0.00001 0.00022 -0.00088 -0.00066 3.14069 D11 -1.01950 -0.00000 0.00048 -0.00077 -0.00029 -1.01980 D12 0.98874 0.00001 0.00029 -0.00075 -0.00045 0.98829 D13 1.01395 -0.00000 0.00026 -0.00077 -0.00051 1.01343 D14 3.13629 -0.00000 0.00052 -0.00066 -0.00015 3.13614 D15 -1.13865 0.00001 0.00033 -0.00064 -0.00031 -1.13896 D16 -1.00767 -0.00001 0.00049 -0.00085 -0.00036 -1.00802 D17 1.11467 -0.00001 0.00075 -0.00074 0.00001 1.11468 D18 3.12291 0.00000 0.00056 -0.00072 -0.00015 3.12276 D19 3.00295 0.00001 0.00025 0.00046 0.00071 3.00367 D20 -1.10779 0.00001 0.00081 0.00118 0.00198 -1.10581 D21 0.96599 0.00001 0.00035 0.00082 0.00117 0.96716 D22 0.86242 0.00000 0.00042 0.00023 0.00066 0.86308 D23 3.03486 -0.00000 0.00097 0.00095 0.00192 3.03678 D24 -1.17454 0.00000 0.00052 0.00059 0.00111 -1.17343 D25 -1.15022 -0.00000 0.00058 0.00014 0.00073 -1.14950 D26 1.02222 -0.00001 0.00114 0.00086 0.00199 1.02421 D27 3.09600 -0.00001 0.00068 0.00050 0.00118 3.09719 D28 -2.90400 0.00001 -0.00174 0.00117 -0.00058 -2.90458 D29 1.27724 0.00001 -0.00184 0.00108 -0.00076 1.27648 D30 -0.78687 0.00001 -0.00181 0.00094 -0.00087 -0.78774 D31 1.81835 0.00004 0.00824 0.00346 0.01170 1.83005 D32 -1.30110 0.00003 0.00690 0.00317 0.01005 -1.29105 D33 -0.33637 0.00004 0.00753 0.00289 0.01042 -0.32595 D34 2.82736 0.00003 0.00618 0.00260 0.00878 2.83613 D35 -2.42252 0.00005 0.00858 0.00317 0.01175 -2.41077 D36 0.74121 0.00004 0.00723 0.00287 0.01011 0.75132 D37 2.99763 -0.00001 0.00807 -0.00023 0.00783 3.00546 D38 -1.29575 -0.00002 0.00724 -0.00036 0.00688 -1.28888 D39 -1.14694 0.00000 0.00954 0.00040 0.00994 -1.13700 D40 0.84286 -0.00000 0.00871 0.00027 0.00899 0.85184 D41 0.92917 -0.00002 0.00827 0.00010 0.00837 0.93754 D42 2.91897 -0.00002 0.00745 -0.00003 0.00742 2.92639 D43 3.01758 0.00003 0.00062 0.00042 0.00104 3.01862 D44 -0.12716 0.00001 0.00085 0.00017 0.00102 -0.12614 D45 3.10013 0.00002 0.00259 0.00102 0.00364 3.10377 D46 -3.12128 0.00003 0.00474 0.00173 0.00643 -3.11485 D47 -0.02004 0.00001 0.00129 0.00073 0.00205 -0.01799 D48 0.04175 0.00002 0.00344 0.00144 0.00484 0.04659 D49 0.14864 0.00003 0.00437 0.00073 0.00512 0.15376 D50 2.33327 -0.00000 0.00625 0.00015 0.00637 2.33964 D51 -2.99027 0.00004 0.00417 0.00094 0.00514 -2.98513 D52 -0.80564 0.00001 0.00605 0.00036 0.00639 -0.79925 D53 2.53706 0.00002 -0.00340 -0.00051 -0.00390 2.53316 D54 0.24534 0.00000 -0.00082 0.00053 -0.00029 0.24505 D55 -0.60748 0.00001 -0.00318 -0.00074 -0.00392 -0.61140 D56 -2.89920 -0.00002 -0.00060 0.00030 -0.00031 -2.89950 D57 3.08472 -0.00001 0.00003 -0.00018 -0.00025 3.08447 D58 0.04224 0.00002 0.00374 0.00111 0.00474 0.04699 D59 -0.41071 -0.00004 -0.03004 -0.00915 -0.03915 -0.44986 D60 -0.28029 0.00000 -0.02529 -0.00750 -0.03280 -0.31309 D61 -3.04370 -0.00001 0.00032 -0.00025 0.00006 -3.04364 D62 1.06485 -0.00001 0.00041 -0.00004 0.00038 1.06522 D63 -1.00790 -0.00000 0.00103 -0.00068 0.00035 -1.00754 D64 -0.91029 -0.00000 0.00034 -0.00024 0.00010 -0.91020 D65 -3.08493 0.00000 0.00043 -0.00003 0.00041 -3.08452 D66 1.12551 0.00001 0.00105 -0.00066 0.00038 1.12590 D67 1.12741 -0.00001 0.00049 -0.00037 0.00012 1.12753 D68 -1.04723 -0.00000 0.00058 -0.00015 0.00043 -1.04680 D69 -3.11997 0.00000 0.00120 -0.00079 0.00040 -3.11956 D70 -3.06570 0.00002 -0.00184 0.00126 -0.00058 -3.06628 D71 1.10713 0.00001 -0.00074 0.00118 0.00044 1.10757 D72 -0.95653 -0.00001 -0.00154 0.00086 -0.00068 -0.95721 D73 1.09722 0.00001 -0.00188 0.00126 -0.00062 1.09660 D74 -1.01313 0.00000 -0.00077 0.00117 0.00040 -1.01273 D75 -3.07679 -0.00001 -0.00157 0.00086 -0.00072 -3.07751 D76 -0.96073 0.00001 -0.00208 0.00140 -0.00068 -0.96141 D77 -3.07108 0.00000 -0.00098 0.00132 0.00033 -3.07074 D78 1.14844 -0.00001 -0.00178 0.00100 -0.00078 1.14766 D79 -1.88945 0.00004 -0.00092 0.00312 0.00221 -1.88725 D80 1.23417 0.00006 -0.00094 0.00353 0.00260 1.23677 D81 0.26308 0.00000 -0.00111 0.00299 0.00188 0.26495 D82 -2.89648 0.00003 -0.00113 0.00340 0.00227 -2.89421 D83 2.34853 0.00002 -0.00122 0.00331 0.00209 2.35062 D84 -0.81103 0.00004 -0.00123 0.00372 0.00248 -0.80854 D85 -2.94460 -0.00002 0.00105 -0.00024 0.00081 -2.94379 D86 1.34443 -0.00001 0.00191 -0.00064 0.00127 1.34570 D87 1.19799 0.00001 0.00099 0.00012 0.00110 1.19909 D88 -0.79617 0.00001 0.00184 -0.00028 0.00156 -0.79461 D89 -0.87542 -0.00001 0.00059 0.00019 0.00078 -0.87464 D90 -2.86958 -0.00001 0.00144 -0.00020 0.00124 -2.86834 D91 -2.24461 -0.00003 0.01226 0.00225 0.01451 -2.23010 D92 0.91264 -0.00003 0.01123 0.00171 0.01294 0.92558 D93 -0.09504 0.00000 0.01109 0.00242 0.01351 -0.08153 D94 3.06221 0.00000 0.01006 0.00188 0.01194 3.07415 D95 1.93156 -0.00002 0.01239 0.00266 0.01506 1.94661 D96 -1.19438 -0.00002 0.01136 0.00212 0.01349 -1.18089 D97 -3.11039 -0.00001 -0.00115 0.00033 -0.00082 -3.11121 D98 0.01367 0.00001 -0.00117 0.00073 -0.00045 0.01323 D99 3.10311 -0.00001 0.00397 0.00063 0.00456 3.10767 D100 3.12575 -0.00001 0.00414 0.00046 0.00463 3.13039 D101 -0.02355 -0.00001 0.00298 0.00012 0.00307 -0.02048 D102 -0.00090 -0.00001 0.00315 -0.00006 0.00314 0.00224 D103 -0.22494 -0.00003 -0.02473 -0.00799 -0.03268 -0.25762 D104 -0.27514 -0.00002 -0.02506 -0.00757 -0.03277 -0.30791 D105 -3.05514 -0.00001 0.00421 0.00070 0.00482 -3.05032 D106 0.04736 -0.00000 0.00397 0.00104 0.00478 0.05214 Item Value Threshold Converged? Maximum Force 0.000533 0.002500 YES RMS Force 0.000068 0.001667 YES Maximum Displacement 0.066558 0.010000 NO RMS Displacement 0.020020 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531506 0.000000 3 C 1.532039 2.550958 0.000000 4 C 2.566497 1.546456 3.934869 0.000000 5 N 2.447743 3.820414 1.452278 5.013859 0.000000 6 C 3.888777 2.508132 5.056784 1.529583 6.295195 7 N 3.035551 2.474561 4.421681 1.458968 5.298849 8 C 3.637030 4.887968 2.358416 6.187699 1.279994 9 O 4.766736 3.368934 5.872939 2.438203 7.137420 10 O 4.370655 3.039390 5.406449 2.401908 6.655569 11 N 4.740244 6.115156 3.655933 7.299211 2.322836 12 N 4.348497 5.300945 2.852654 6.755418 2.403926 13 C 13.929269 12.515035 14.640263 11.967456 15.984367 14 C 15.357631 13.926583 16.022029 13.416702 17.383740 15 C 13.365579 12.006914 13.980096 11.593767 15.295149 16 C 16.050488 14.591317 16.800376 13.965752 18.173492 17 N 15.426098 13.981643 15.971812 13.609967 17.358312 18 C 11.961964 10.634397 12.610551 10.208064 13.901312 19 O 16.368593 14.878370 17.102184 14.263419 18.501427 20 O 16.417397 14.988938 17.253938 14.258989 18.593095 21 O 11.707108 10.467111 12.361044 10.049614 13.587049 22 O 11.095975 9.702315 11.766130 9.257806 13.104074 23 H 1.098369 2.166267 2.149931 2.824243 2.667221 24 H 1.093950 2.162352 2.155305 2.775423 2.673394 25 H 2.170850 1.097466 2.811624 2.163364 4.142217 26 H 2.170553 1.100550 2.775925 2.159333 4.118759 27 H 2.158192 2.773710 1.104500 4.201016 2.113491 28 H 2.160449 2.760026 1.108816 4.218672 2.134137 29 H 2.752876 2.155428 4.198821 1.096953 5.100147 30 H 3.908427 3.358260 5.358848 2.038994 6.162452 31 H 3.527058 2.768769 4.716695 2.024984 5.694232 32 H 5.263956 3.855276 6.228473 3.227655 7.529544 33 H 4.656206 6.132825 3.845708 7.158040 2.397265 34 H 5.531185 6.859278 4.339925 8.096283 3.084006 35 H 5.176475 6.125649 3.727801 7.569460 3.185990 36 H 4.006468 4.708629 2.505602 6.221101 2.614787 37 H 14.034398 12.644253 14.837816 11.983350 16.152077 38 H 13.330700 11.878828 14.049211 11.323168 15.420942 39 H 15.975181 14.579347 16.632025 14.077437 17.966648 40 H 14.032760 12.722376 14.641919 12.311513 15.919088 41 H 13.464919 12.095114 13.975885 11.803040 15.312522 42 H 16.411728 14.968775 16.930791 14.617149 18.318294 43 H 15.174862 13.700286 15.726367 13.319363 17.135767 44 H 16.898843 15.457530 17.775254 14.672041 19.120008 45 H 10.212812 8.845081 10.911568 8.389289 12.228872 6 7 8 9 10 6 C 0.000000 7 N 2.485734 0.000000 8 C 7.384275 6.541782 0.000000 9 O 1.212448 2.834329 8.226155 0.000000 10 O 1.357396 3.662337 7.644062 2.252776 0.000000 11 N 8.583775 7.554001 1.401299 9.454005 8.841428 12 N 7.754349 7.254084 1.396809 8.548378 7.913300 13 C 10.517228 12.901318 16.718640 10.256806 9.667301 14 C 11.949404 14.330625 18.088025 11.635963 11.130917 15 C 10.208160 12.657616 15.951162 10.104050 9.221942 16 C 12.470984 14.760632 18.945022 12.043163 11.768095 17 N 12.139484 14.546170 17.994576 11.803204 11.342195 18 C 8.863755 11.311787 14.579088 8.853653 7.820130 19 O 12.745899 14.985378 19.279235 12.217299 12.143992 20 O 12.791918 15.032631 19.408998 12.400112 12.071762 21 O 8.805178 11.221642 14.245743 8.951747 7.655941 22 O 7.847900 10.297174 13.823868 7.724516 6.910848 23 H 4.168044 3.440869 3.809843 5.197259 4.426628 24 H 4.219711 2.675911 3.936539 4.935354 4.956481 25 H 2.642005 3.405365 5.042985 3.620151 2.663832 26 H 2.769893 2.695794 5.100285 3.276032 3.506729 27 H 5.185897 4.524218 2.782084 5.811454 5.685687 28 H 5.122455 5.007119 2.629120 6.014462 5.204611 29 H 2.133757 2.085394 6.276782 3.188023 2.531239 30 H 2.732105 1.019153 7.425200 2.941732 3.861165 31 H 2.592414 1.020570 6.884176 2.538986 3.912787 32 H 1.877865 4.346620 8.484333 2.277717 0.975918 33 H 8.538231 7.272756 1.990415 9.404755 8.875751 34 H 9.356422 8.288034 2.031213 10.167032 9.658380 35 H 8.540276 8.146951 2.033847 9.384022 8.584744 36 H 7.078237 6.840746 2.038079 7.848996 7.181644 37 H 10.553833 12.882352 16.937688 10.310878 9.706214 38 H 9.838861 12.196709 16.179491 9.486720 9.082635 39 H 12.641469 15.041231 18.648333 12.403857 11.749682 40 H 10.971744 13.415326 16.551127 10.944293 9.920545 41 H 10.415334 12.887195 15.908722 10.292446 9.446378 42 H 13.147091 15.552621 18.932493 12.802310 12.350736 43 H 11.825689 14.188144 17.793521 11.400279 11.122411 44 H 13.196734 15.369098 19.970133 12.735678 12.553903 45 H 7.014369 9.467702 12.965160 6.980886 6.019554 11 12 13 14 15 11 N 0.000000 12 N 2.323109 0.000000 13 C 17.978042 16.536359 0.000000 14 C 19.364171 17.847095 1.546270 0.000000 15 C 17.185558 15.710649 1.536745 2.548505 0.000000 16 C 20.232311 18.764742 2.509841 1.530696 3.883882 17 N 19.298786 17.648586 2.469538 1.458166 2.981210 18 C 15.792889 14.394924 2.552321 3.912269 1.511065 19 O 20.594976 19.076359 3.391408 2.435959 4.765457 20 O 20.662147 19.309991 3.004742 2.397528 4.358861 21 O 15.402454 14.100326 3.563770 4.876850 2.429121 22 O 15.081651 13.649517 2.898505 4.316705 2.382290 23 H 4.730041 4.653317 13.967961 15.431462 13.355973 24 H 4.887954 4.820780 14.578341 16.008471 14.101647 25 H 6.308177 5.260336 11.878801 13.285967 11.268433 26 H 6.396135 5.353135 12.603383 13.961417 12.150270 27 H 4.112823 2.975088 14.730468 16.067808 14.121619 28 H 3.953680 2.717147 14.095372 15.461439 13.345460 29 H 7.273425 6.955694 12.063953 13.553572 11.639998 30 H 8.370784 8.197573 12.755326 14.197515 12.594294 31 H 7.967332 7.473340 12.793269 14.174674 12.612720 32 H 9.717857 8.663178 8.762320 10.212144 8.371509 33 H 1.014409 3.193177 18.219366 19.635960 17.477572 34 H 1.015766 2.510962 18.724660 20.085408 17.928289 35 H 2.461018 1.013833 16.983503 18.282179 16.085581 36 H 3.219212 1.011866 15.605048 16.897565 14.781384 37 H 18.167766 16.840638 1.095422 2.168008 2.176250 38 H 17.466732 16.000269 1.096392 2.165563 2.166206 39 H 19.897014 18.405920 2.157692 1.097137 2.748643 40 H 17.749109 16.315343 2.183594 2.834781 1.093726 41 H 17.167018 15.576321 2.150166 2.724564 1.096338 42 H 20.238010 18.554915 3.351055 2.039937 3.832524 43 H 19.122095 17.448816 2.792418 2.025703 3.510915 44 H 21.230238 19.900175 3.835530 3.228413 5.261263 45 H 14.205072 12.835952 3.795290 5.256792 3.205411 16 17 18 19 20 16 C 0.000000 17 N 2.488133 0.000000 18 C 5.061904 4.348652 0.000000 19 O 1.211574 2.825180 5.891576 0.000000 20 O 1.354944 3.666676 5.403511 2.254914 0.000000 21 O 6.031983 5.395879 1.210843 6.952422 6.197209 22 O 5.261357 4.594914 1.360988 5.870272 5.742762 23 H 16.152760 15.574162 11.909441 16.545844 16.448227 24 H 16.623039 16.104466 12.707448 16.900521 16.968344 25 H 14.039976 13.312182 9.886496 14.375508 14.458937 26 H 14.592960 13.930335 10.844212 14.795016 15.068546 27 H 16.814037 15.944666 12.805665 17.040938 17.333765 28 H 16.318179 15.376901 11.982909 16.658292 16.794412 29 H 14.130040 13.832816 10.203530 14.511160 14.338731 30 H 14.550796 14.506011 11.253550 14.787541 14.743302 31 H 14.562541 14.324485 11.328178 14.708234 14.899567 32 H 10.828311 10.415953 7.006123 11.182796 11.160136 33 H 20.454142 19.634670 16.058862 20.821866 20.833225 34 H 20.960489 19.966455 16.560383 21.291595 21.432000 35 H 19.257675 18.066794 14.775952 19.604959 19.804417 36 H 17.821304 16.673709 13.487222 18.121224 18.392700 37 H 2.671496 3.405432 2.838462 3.681708 2.642970 38 H 2.769732 2.709667 2.766987 3.313936 3.451823 39 H 2.133161 2.085311 4.185204 3.171555 2.545172 40 H 4.197434 3.408526 2.109104 5.220506 4.463939 41 H 4.167844 2.574308 2.131164 4.871695 4.911805 42 H 2.764987 1.018726 5.265801 2.962313 3.905058 43 H 2.574851 1.020522 4.689612 2.508890 3.892261 44 H 1.880994 4.355885 6.242568 2.290079 0.976239 45 H 6.162152 5.567225 1.876688 6.776817 6.551334 21 22 23 24 25 21 O 0.000000 22 O 2.250617 0.000000 23 H 11.549775 11.137170 0.000000 24 H 12.491292 11.792005 1.757787 0.000000 25 H 9.673471 9.018196 2.507814 3.072690 0.000000 26 H 10.791723 9.824876 3.078026 2.537263 1.762214 27 H 12.655633 11.883174 3.059262 2.502053 3.141963 28 H 11.696690 11.202262 2.505081 3.064515 2.566099 29 H 9.924340 9.361158 2.562124 3.034962 2.516585 30 H 11.158236 10.254635 4.125507 3.526706 4.176629 31 H 11.344666 10.233199 4.153386 3.151999 3.695126 32 H 6.938774 6.030264 5.382704 5.830614 3.447483 33 H 15.656581 15.334459 4.564222 4.624273 6.455173 34 H 16.201777 15.827989 5.638109 5.618745 7.070442 35 H 14.430112 14.100906 5.340244 5.706016 5.973515 36 H 13.228147 12.726535 4.405128 4.626491 4.549814 37 H 3.617052 3.269220 14.014310 14.651257 12.044245 38 H 3.909352 2.561725 13.438406 13.939054 11.294663 39 H 4.951897 4.881401 15.989648 16.659894 13.896959 40 H 2.545625 3.286387 13.955444 14.797673 11.948386 41 H 3.066601 2.700589 13.516852 14.227298 11.327309 42 H 6.250977 5.595001 16.565363 17.096957 14.290366 43 H 5.831873 4.639355 15.386445 15.810147 13.083817 44 H 7.056489 6.459316 16.954039 17.401395 14.981841 45 H 2.268379 0.975323 10.216304 10.919134 8.150852 26 27 28 29 30 26 H 0.000000 27 H 2.542168 0.000000 28 H 3.065873 1.768006 0.000000 29 H 3.054409 4.712917 4.410216 0.000000 30 H 3.656554 5.525397 5.917720 2.330522 0.000000 31 H 2.573436 4.579356 5.309466 2.917759 1.618732 32 H 4.139564 6.413197 5.981617 3.451578 4.466172 33 H 6.477765 4.369644 4.336415 7.068891 8.019821 34 H 7.017649 4.590602 4.643841 8.151295 9.135168 35 H 6.247761 3.953374 3.423788 7.687859 9.069669 36 H 4.700902 2.528538 2.109340 6.492760 7.804083 37 H 12.798728 14.982222 14.329311 12.008021 12.656251 38 H 11.898037 14.078644 13.551949 11.498678 12.061036 39 H 14.672995 16.730853 16.032006 14.148253 14.900705 40 H 12.930230 14.842086 13.971179 12.282071 13.337374 41 H 12.166652 14.058151 13.306685 11.922064 12.901761 42 H 14.903344 16.891386 16.321088 14.845480 15.517196 43 H 13.580561 15.638500 15.178239 13.612518 14.151913 44 H 15.509132 17.828918 17.362377 14.776377 15.040969 45 H 9.027668 11.075490 10.352130 8.447493 9.430694 31 32 33 34 35 31 H 0.000000 32 H 4.436884 0.000000 33 H 7.748106 9.788777 0.000000 34 H 8.619485 10.508905 1.675672 0.000000 35 H 8.410913 9.327838 3.449717 2.522681 0.000000 36 H 7.003199 7.876644 4.001166 3.506187 1.679526 37 H 12.827514 8.824384 18.355094 18.951638 17.300540 38 H 12.024143 8.144869 17.700158 18.193445 16.494775 39 H 14.940290 10.860717 20.175265 20.634803 18.798132 40 H 13.429710 9.114322 18.043556 18.509230 16.643083 41 H 12.787925 8.590068 17.514965 17.865992 15.933651 42 H 15.319146 11.425938 20.591679 20.893703 18.956741 43 H 13.903112 10.174271 19.449637 19.769133 17.910741 44 H 15.204940 11.635618 21.375094 21.998502 20.428295 45 H 9.458918 5.169545 14.437856 14.971609 13.289586 36 37 38 39 40 36 H 0.000000 37 H 15.936204 0.000000 38 H 15.060936 1.764751 0.000000 39 H 17.466034 2.506527 3.059322 0.000000 40 H 15.402585 2.516762 3.080764 2.588769 0.000000 41 H 14.623399 3.064901 2.514837 3.014233 1.770213 42 H 17.574787 4.177117 3.678600 2.311368 4.062650 43 H 16.467250 3.727952 2.624933 2.913806 4.150962 44 H 18.986295 3.450678 4.101716 3.460336 5.424881 45 H 11.931740 4.011351 3.466935 5.774667 3.974921 41 42 43 44 45 41 H 0.000000 42 H 3.400170 0.000000 43 H 3.082374 1.619532 0.000000 44 H 5.787913 4.519212 4.419684 0.000000 45 H 3.554497 6.564096 5.602906 7.245426 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.601563 0.643913 -0.291786 2 6 0 5.158110 0.836118 0.182565 3 6 0 7.332887 -0.465756 0.470409 4 6 0 4.434581 1.996597 -0.539460 5 7 0 8.691941 -0.600959 -0.023355 6 6 0 2.955376 1.988482 -0.150217 7 7 0 5.082100 3.271464 -0.249597 8 6 0 9.373582 -1.635434 0.298532 9 8 0 2.431590 2.766402 0.618236 10 8 0 2.267680 0.981197 -0.746013 11 7 0 10.628514 -1.856793 -0.284380 12 7 0 9.028070 -2.638652 1.206965 13 6 0 -7.289383 -0.387828 -0.251008 14 6 0 -8.687630 -0.652466 0.353827 15 6 0 -6.554030 -1.700049 -0.565519 16 6 0 -9.428512 0.677033 0.516779 17 7 0 -8.571663 -1.388877 1.607022 18 6 0 -5.141158 -1.501342 -1.063138 19 8 0 -9.649846 1.222290 1.575844 20 8 0 -9.801790 1.205115 -0.673879 21 8 0 -4.669253 -1.973575 -2.073309 22 8 0 -4.410084 -0.719715 -0.222379 23 1 0 6.612167 0.397284 -1.362055 24 1 0 7.155243 1.580922 -0.181426 25 1 0 4.582262 -0.085462 0.029194 26 1 0 5.140769 1.041256 1.263689 27 1 0 7.329957 -0.219592 1.547125 28 1 0 6.755381 -1.406955 0.369892 29 1 0 4.492775 1.813750 -1.619499 30 1 0 4.673267 4.000162 -0.833144 31 1 0 4.849155 3.536979 0.707901 32 1 0 1.354004 1.042308 -0.408554 33 1 0 10.909313 -1.042567 -0.820304 34 1 0 11.344018 -2.120674 0.386590 35 1 0 9.351610 -3.563350 0.945982 36 1 0 8.054481 -2.641247 1.482626 37 1 0 -7.399487 0.215543 -1.158625 38 1 0 -6.700468 0.201471 0.461720 39 1 0 -9.259456 -1.261392 -0.357465 40 1 0 -7.084867 -2.275647 -1.329153 41 1 0 -6.520990 -2.304402 0.348605 42 1 0 -9.491179 -1.718351 1.896402 43 1 0 -8.280037 -0.737270 2.336287 44 1 0 -10.237197 2.055868 -0.474675 45 1 0 -3.522139 -0.661227 -0.621614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4453401 0.0299397 0.0288509 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1529.4879444422 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14251605 A.U. after 10 cycles Convg = 0.4909D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000256832 RMS 0.000043213 Step number 27 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 1.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00019 0.00122 0.00207 0.00234 0.00234 Eigenvalues --- 0.00239 0.00272 0.00341 0.00373 0.00503 Eigenvalues --- 0.00724 0.01092 0.01450 0.01719 0.01887 Eigenvalues --- 0.02133 0.02634 0.02735 0.03122 0.03220 Eigenvalues --- 0.03417 0.03508 0.03585 0.03622 0.03761 Eigenvalues --- 0.03781 0.03992 0.04057 0.04252 0.04564 Eigenvalues --- 0.04595 0.04615 0.04672 0.04728 0.04748 Eigenvalues --- 0.04789 0.04904 0.05147 0.05334 0.05489 Eigenvalues --- 0.05772 0.06048 0.06272 0.06570 0.06685 Eigenvalues --- 0.08089 0.08296 0.08338 0.09764 0.11486 Eigenvalues --- 0.12037 0.12199 0.12254 0.13073 0.13503 Eigenvalues --- 0.14099 0.14820 0.15831 0.15955 0.15979 Eigenvalues --- 0.16012 0.16023 0.16042 0.16105 0.16136 Eigenvalues --- 0.16449 0.16830 0.17253 0.17880 0.19090 Eigenvalues --- 0.19252 0.19585 0.21727 0.21932 0.22048 Eigenvalues --- 0.22247 0.23041 0.24353 0.24760 0.24974 Eigenvalues --- 0.25118 0.25194 0.25629 0.26321 0.27169 Eigenvalues --- 0.27396 0.27448 0.27571 0.27859 0.28083 Eigenvalues --- 0.29535 0.34239 0.34258 0.34296 0.34302 Eigenvalues --- 0.34353 0.34368 0.34390 0.34398 0.34421 Eigenvalues --- 0.34447 0.34480 0.34508 0.35597 0.36214 Eigenvalues --- 0.36879 0.37669 0.37982 0.43989 0.44003 Eigenvalues --- 0.44016 0.44273 0.46859 0.49649 0.53210 Eigenvalues --- 0.60213 0.61096 0.61171 0.63641 0.64334 Eigenvalues --- 0.69617 0.76173 0.77620 0.79266 0.89568 Eigenvalues --- 0.91984 0.93896 0.94687 1.007981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.221 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.07388 -1.13421 -0.30672 0.19286 0.38521 DIIS coeff's: -0.05469 -0.49775 0.39625 0.06595 -0.18745 DIIS coeff's: 0.10553 -0.01958 -0.03491 0.00358 0.01672 DIIS coeff's: -0.00537 -0.00029 0.00100 Cosine: 0.757 > 0.500 Length: 2.620 GDIIS step was calculated using 18 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02158513 RMS(Int)= 0.00004186 Iteration 2 RMS(Cart)= 0.00007001 RMS(Int)= 0.00001601 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001601 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89413 0.00001 0.00006 0.00002 0.00008 2.89421 R2 2.89513 -0.00001 -0.00002 -0.00001 -0.00003 2.89510 R3 2.07562 0.00000 0.00001 -0.00001 0.00001 2.07562 R4 2.06727 -0.00001 -0.00006 0.00004 -0.00002 2.06725 R5 2.92238 0.00003 -0.00023 0.00006 -0.00017 2.92221 R6 2.07391 -0.00001 -0.00006 -0.00004 -0.00009 2.07382 R7 2.07974 0.00000 -0.00006 0.00009 0.00003 2.07977 R8 2.74441 0.00014 0.00013 0.00009 0.00023 2.74463 R9 2.08720 -0.00002 -0.00005 -0.00006 -0.00011 2.08709 R10 2.09536 -0.00003 -0.00014 0.00004 -0.00010 2.09526 R11 2.89049 0.00012 0.00033 0.00017 0.00050 2.89099 R12 2.75705 -0.00008 0.00008 -0.00018 -0.00011 2.75694 R13 2.07294 0.00001 0.00014 -0.00001 0.00013 2.07307 R14 2.41884 -0.00004 -0.00033 0.00001 -0.00032 2.41852 R15 2.29120 0.00006 0.00006 0.00005 0.00011 2.29131 R16 2.56511 -0.00025 -0.00023 -0.00006 -0.00029 2.56482 R17 1.92592 -0.00001 0.00001 -0.00001 0.00000 1.92592 R18 1.92860 -0.00001 -0.00002 0.00001 -0.00000 1.92859 R19 2.64807 0.00010 0.00107 -0.00022 0.00085 2.64892 R20 2.63959 0.00009 0.00011 0.00017 0.00029 2.63987 R21 1.84422 0.00018 0.00059 -0.00011 0.00049 1.84471 R22 11.37531 0.00007 0.06593 0.02615 0.09207 11.46738 R23 1.91695 0.00000 -0.00006 -0.00004 -0.00009 1.91686 R24 1.91952 0.00001 -0.00017 0.00003 -0.00014 1.91938 R25 1.91587 -0.00006 0.00009 0.00002 0.00011 1.91598 R26 1.91215 -0.00006 0.00005 0.00004 0.00008 1.91223 R27 2.92203 -0.00004 0.00004 -0.00009 -0.00006 2.92197 R28 2.90403 0.00001 0.00026 -0.00011 0.00015 2.90418 R29 2.07005 0.00001 0.00006 0.00004 0.00010 2.07015 R30 2.07188 -0.00001 0.00004 -0.00005 -0.00001 2.07187 R31 2.89260 0.00015 0.00028 0.00012 0.00040 2.89300 R32 2.75553 -0.00006 0.00023 -0.00018 0.00005 2.75559 R33 2.07329 -0.00001 -0.00007 -0.00007 -0.00014 2.07315 R34 2.85550 -0.00001 -0.00004 0.00001 -0.00003 2.85547 R35 2.06684 -0.00001 -0.00010 0.00002 -0.00008 2.06676 R36 2.07178 0.00002 -0.00006 0.00004 -0.00002 2.07176 R37 2.28954 0.00000 0.00008 0.00008 0.00016 2.28970 R38 2.56047 -0.00021 -0.00092 -0.00005 -0.00097 2.55950 R39 1.92511 0.00001 0.00018 -0.00011 0.00007 1.92518 R40 1.92851 0.00000 0.00024 -0.00016 0.00008 1.92858 R41 2.28816 0.00007 0.00021 -0.00004 0.00017 2.28834 R42 2.57189 -0.00007 -0.00030 0.00005 -0.00025 2.57165 R43 1.84482 0.00007 0.00037 -0.00008 0.00029 1.84511 R44 11.39555 0.00003 0.06419 0.02536 0.08955 11.48510 R45 1.84309 0.00026 0.00054 -0.00004 0.00050 1.84359 A1 1.96787 0.00001 0.00006 -0.00000 0.00006 1.96793 A2 1.91674 -0.00000 -0.00009 0.00000 -0.00009 1.91665 A3 1.91589 -0.00001 0.00012 -0.00010 0.00003 1.91592 A4 1.89392 -0.00000 0.00005 -0.00008 -0.00003 1.89389 A5 1.90562 -0.00000 -0.00016 0.00017 0.00001 1.90563 A6 1.86058 0.00001 0.00001 0.00001 0.00003 1.86060 A7 1.97200 0.00000 0.00001 -0.00008 -0.00007 1.97194 A8 1.92396 0.00000 -0.00001 -0.00000 -0.00001 1.92395 A9 1.92038 -0.00001 -0.00018 0.00003 -0.00015 1.92023 A10 1.89590 -0.00000 0.00001 0.00002 0.00003 1.89594 A11 1.88747 0.00000 0.00014 0.00004 0.00019 1.88765 A12 1.86037 0.00000 0.00003 -0.00001 0.00002 1.86039 A13 1.92303 -0.00001 -0.00016 -0.00008 -0.00024 1.92279 A14 1.89895 0.00001 0.00013 0.00000 0.00014 1.89909 A15 1.89768 0.00002 0.00010 0.00000 0.00011 1.89779 A16 1.93336 -0.00001 -0.00005 -0.00017 -0.00023 1.93313 A17 1.95795 -0.00000 -0.00009 0.00017 0.00008 1.95803 A18 1.85061 0.00000 0.00009 0.00008 0.00017 1.85077 A19 1.90674 -0.00002 0.00066 0.00020 0.00086 1.90760 A20 1.93405 0.00003 0.00016 0.00006 0.00022 1.93427 A21 1.88577 -0.00000 0.00007 -0.00019 -0.00012 1.88564 A22 1.96414 -0.00002 -0.00005 -0.00012 -0.00016 1.96398 A23 1.87651 0.00001 -0.00066 0.00009 -0.00057 1.87594 A24 1.89412 -0.00000 -0.00023 -0.00004 -0.00027 1.89385 A25 2.08070 0.00002 0.00012 0.00023 0.00035 2.08105 A26 2.18421 -0.00003 -0.00030 0.00014 -0.00016 2.18405 A27 1.96295 -0.00001 0.00018 -0.00016 0.00003 1.96298 A28 2.13583 0.00004 0.00011 0.00003 0.00014 2.13598 A29 1.91026 0.00002 -0.00039 0.00020 -0.00019 1.91007 A30 1.88855 0.00003 -0.00022 0.00034 0.00012 1.88867 A31 1.83342 -0.00002 -0.00016 -0.00025 -0.00041 1.83301 A32 2.09436 0.00001 -0.00009 -0.00005 -0.00014 2.09422 A33 2.22974 0.00002 0.00028 0.00007 0.00035 2.23008 A34 1.95908 -0.00003 -0.00019 -0.00002 -0.00020 1.95888 A35 1.85050 0.00003 0.00022 -0.00004 0.00021 1.85071 A36 2.31951 -0.00004 -0.00122 -0.00064 -0.00189 2.31762 A37 0.47224 -0.00007 -0.00123 -0.00054 -0.00178 0.47046 A38 1.91864 -0.00002 0.00034 -0.00028 0.00008 1.91872 A39 1.97913 -0.00001 -0.00033 0.00007 -0.00024 1.97890 A40 1.94176 -0.00002 0.00050 -0.00014 0.00039 1.94215 A41 1.99185 -0.00000 -0.00019 0.00004 -0.00011 1.99173 A42 2.00096 0.00004 -0.00057 0.00029 -0.00024 2.00073 A43 1.95503 0.00003 -0.00055 0.00011 -0.00038 1.95465 A44 1.94617 -0.00000 0.00029 -0.00004 0.00025 1.94642 A45 1.90442 0.00000 0.00003 -0.00012 -0.00009 1.90434 A46 1.90015 0.00000 -0.00020 0.00009 -0.00011 1.90004 A47 1.92715 0.00000 -0.00004 -0.00004 -0.00009 1.92706 A48 1.91238 -0.00001 -0.00018 0.00003 -0.00014 1.91223 A49 1.87187 0.00000 0.00009 0.00008 0.00017 1.87205 A50 1.90781 -0.00003 -0.00069 -0.00005 -0.00074 1.90707 A51 1.92910 -0.00001 -0.00012 -0.00010 -0.00021 1.92890 A52 1.88883 0.00002 0.00029 -0.00005 0.00023 1.88906 A53 1.96670 0.00003 -0.00015 -0.00001 -0.00015 1.96656 A54 1.87424 0.00001 0.00030 0.00038 0.00069 1.87493 A55 1.89477 -0.00001 0.00039 -0.00017 0.00023 1.89500 A56 1.98507 0.00003 -0.00090 -0.00011 -0.00101 1.98406 A57 1.93910 -0.00000 0.00020 -0.00019 0.00002 1.93911 A58 1.89071 -0.00001 -0.00021 -0.00002 -0.00023 1.89048 A59 1.86825 -0.00001 -0.00012 0.00029 0.00017 1.86842 A60 1.89536 -0.00002 0.00041 -0.00000 0.00040 1.89576 A61 1.88249 0.00000 0.00072 0.00004 0.00075 1.88324 A62 2.18018 -0.00005 -0.00070 -0.00006 -0.00075 2.17943 A63 1.95877 0.00001 0.00018 0.00007 0.00025 1.95902 A64 2.14410 0.00004 0.00051 -0.00001 0.00050 2.14460 A65 1.91312 0.00001 -0.00033 0.00022 -0.00010 1.91302 A66 1.89064 -0.00000 -0.00049 0.00010 -0.00038 1.89026 A67 1.83532 -0.00000 -0.00011 0.00023 0.00012 1.83544 A68 2.19921 -0.00004 0.00009 -0.00011 -0.00002 2.19918 A69 1.95448 0.00005 -0.00020 0.00016 -0.00004 1.95445 A70 2.12941 -0.00001 0.00011 -0.00005 0.00006 2.12947 A71 1.85793 0.00002 0.00055 -0.00005 0.00050 1.85843 A72 2.29454 0.00002 0.00056 0.00034 0.00088 2.29542 A73 1.84482 -0.00002 0.00003 0.00001 0.00005 1.84487 A74 0.45014 0.00004 0.00051 0.00033 0.00082 0.45096 A75 2.66220 0.00008 0.00108 0.00059 0.00163 2.66383 A76 2.69168 -0.00006 -0.00130 -0.00059 -0.00192 2.68977 D1 3.09695 -0.00000 -0.00012 0.00054 0.00042 3.09737 D2 -1.06136 -0.00000 -0.00011 0.00052 0.00041 -1.06095 D3 0.98551 -0.00000 -0.00019 0.00052 0.00034 0.98584 D4 -1.07192 -0.00000 -0.00008 0.00044 0.00036 -1.07156 D5 1.05295 -0.00000 -0.00006 0.00041 0.00035 1.05330 D6 3.09982 -0.00000 -0.00014 0.00041 0.00027 3.10010 D7 0.96826 -0.00000 -0.00004 0.00040 0.00035 0.96862 D8 3.09313 -0.00000 -0.00003 0.00037 0.00034 3.09347 D9 -1.14318 -0.00000 -0.00011 0.00038 0.00027 -1.14291 D10 3.14069 0.00001 -0.00013 -0.00007 -0.00020 3.14049 D11 -1.01980 -0.00001 -0.00021 -0.00033 -0.00054 -1.02034 D12 0.98829 0.00001 0.00002 -0.00024 -0.00021 0.98807 D13 1.01343 0.00001 -0.00009 -0.00001 -0.00011 1.01333 D14 3.13614 -0.00001 -0.00017 -0.00028 -0.00045 3.13569 D15 -1.13896 0.00001 0.00006 -0.00018 -0.00012 -1.13908 D16 -1.00802 0.00000 -0.00005 -0.00007 -0.00012 -1.00815 D17 1.11468 -0.00001 -0.00013 -0.00034 -0.00047 1.11421 D18 3.12276 0.00000 0.00010 -0.00024 -0.00014 3.12263 D19 3.00367 0.00000 -0.00041 -0.00058 -0.00099 3.00268 D20 -1.10581 -0.00001 0.00012 -0.00055 -0.00044 -1.10625 D21 0.96716 0.00001 -0.00002 -0.00069 -0.00071 0.96645 D22 0.86308 0.00000 -0.00041 -0.00054 -0.00095 0.86212 D23 3.03678 -0.00001 0.00012 -0.00052 -0.00040 3.03638 D24 -1.17343 0.00001 -0.00002 -0.00065 -0.00067 -1.17410 D25 -1.14950 -0.00000 -0.00052 -0.00057 -0.00109 -1.15059 D26 1.02421 -0.00002 0.00000 -0.00054 -0.00054 1.02367 D27 3.09719 -0.00000 -0.00014 -0.00067 -0.00081 3.09637 D28 -2.90458 0.00001 0.00095 0.00064 0.00158 -2.90300 D29 1.27648 0.00001 0.00092 0.00080 0.00171 1.27820 D30 -0.78774 0.00002 0.00090 0.00070 0.00161 -0.78614 D31 1.83005 0.00004 0.00695 0.00359 0.01054 1.84059 D32 -1.29105 0.00004 0.00660 0.00321 0.00981 -1.28124 D33 -0.32595 0.00002 0.00629 0.00345 0.00973 -0.31622 D34 2.83613 0.00003 0.00594 0.00308 0.00901 2.84515 D35 -2.41077 0.00003 0.00701 0.00352 0.01053 -2.40024 D36 0.75132 0.00004 0.00666 0.00314 0.00981 0.76113 D37 3.00546 -0.00002 0.00057 -0.00139 -0.00082 3.00464 D38 -1.28888 -0.00001 0.00006 -0.00140 -0.00135 -1.29022 D39 -1.13700 -0.00003 0.00151 -0.00117 0.00034 -1.13666 D40 0.85184 -0.00003 0.00100 -0.00119 -0.00018 0.85166 D41 0.93754 -0.00003 0.00053 -0.00116 -0.00064 0.93691 D42 2.92639 -0.00003 0.00002 -0.00118 -0.00116 2.92523 D43 3.01862 0.00000 0.00058 -0.00029 0.00029 3.01891 D44 -0.12614 -0.00001 0.00047 -0.00021 0.00026 -0.12588 D45 3.10377 -0.00000 0.00149 0.00087 0.00239 3.10615 D46 -3.11485 0.00001 0.00392 0.00141 0.00531 -3.10954 D47 -0.01799 0.00001 0.00116 0.00051 0.00169 -0.01630 D48 0.04659 0.00001 0.00359 0.00104 0.00461 0.05120 D49 0.15376 -0.00001 0.00346 -0.00005 0.00342 0.15719 D50 2.33964 -0.00006 0.00424 -0.00040 0.00383 2.34347 D51 -2.98513 -0.00000 0.00355 -0.00012 0.00345 -2.98168 D52 -0.79925 -0.00005 0.00433 -0.00047 0.00385 -0.79539 D53 2.53316 0.00007 -0.00152 0.00049 -0.00105 2.53211 D54 0.24505 -0.00001 -0.00016 -0.00000 -0.00014 0.24491 D55 -0.61140 0.00006 -0.00162 0.00056 -0.00108 -0.61248 D56 -2.89950 -0.00002 -0.00026 0.00007 -0.00017 -2.89968 D57 3.08447 -0.00001 -0.00088 -0.00030 -0.00124 3.08323 D58 0.04699 0.00002 0.00340 0.00074 0.00406 0.05104 D59 -0.44986 -0.00002 -0.02861 -0.00635 -0.03494 -0.48480 D60 -0.31309 0.00001 -0.02313 -0.00507 -0.02822 -0.34131 D61 -3.04364 -0.00001 -0.00198 0.00033 -0.00165 -3.04529 D62 1.06522 -0.00001 -0.00126 0.00044 -0.00081 1.06441 D63 -1.00754 -0.00001 -0.00184 0.00073 -0.00111 -1.00865 D64 -0.91020 -0.00000 -0.00182 0.00017 -0.00166 -0.91186 D65 -3.08452 -0.00001 -0.00110 0.00028 -0.00082 -3.08534 D66 1.12590 -0.00000 -0.00168 0.00057 -0.00112 1.12478 D67 1.12753 0.00000 -0.00181 0.00025 -0.00156 1.12597 D68 -1.04680 -0.00000 -0.00109 0.00036 -0.00072 -1.04752 D69 -3.11956 0.00000 -0.00167 0.00065 -0.00102 -3.12058 D70 -3.06628 0.00001 0.00159 -0.00177 -0.00018 -3.06646 D71 1.10757 -0.00000 0.00223 -0.00193 0.00030 1.10787 D72 -0.95721 0.00000 0.00137 -0.00185 -0.00048 -0.95769 D73 1.09660 0.00001 0.00139 -0.00156 -0.00018 1.09643 D74 -1.01273 -0.00001 0.00203 -0.00172 0.00031 -1.01242 D75 -3.07751 -0.00000 0.00117 -0.00165 -0.00048 -3.07798 D76 -0.96141 0.00001 0.00141 -0.00166 -0.00025 -0.96166 D77 -3.07074 -0.00000 0.00205 -0.00182 0.00023 -3.07051 D78 1.14766 -0.00000 0.00119 -0.00175 -0.00055 1.14711 D79 -1.88725 0.00004 0.00493 0.00238 0.00732 -1.87993 D80 1.23677 0.00004 0.00509 0.00216 0.00725 1.24402 D81 0.26495 0.00002 0.00420 0.00222 0.00641 0.27137 D82 -2.89421 0.00001 0.00435 0.00199 0.00634 -2.88787 D83 2.35062 0.00003 0.00481 0.00225 0.00706 2.35768 D84 -0.80854 0.00003 0.00496 0.00203 0.00699 -0.80156 D85 -2.94379 -0.00002 0.00019 -0.00008 0.00011 -2.94368 D86 1.34570 -0.00002 0.00076 -0.00053 0.00023 1.34593 D87 1.19909 0.00001 0.00127 0.00006 0.00133 1.20042 D88 -0.79461 0.00001 0.00184 -0.00039 0.00144 -0.79317 D89 -0.87464 -0.00001 0.00071 -0.00030 0.00041 -0.87423 D90 -2.86834 -0.00001 0.00127 -0.00075 0.00053 -2.86781 D91 -2.23010 -0.00003 0.00932 0.00087 0.01018 -2.21992 D92 0.92558 -0.00002 0.00895 0.00092 0.00987 0.93545 D93 -0.08153 -0.00001 0.00891 0.00076 0.00967 -0.07186 D94 3.07415 -0.00000 0.00854 0.00082 0.00936 3.08351 D95 1.94661 -0.00003 0.00988 0.00096 0.01084 1.95746 D96 -1.18089 -0.00002 0.00951 0.00102 0.01053 -1.17036 D97 -3.11121 0.00003 0.00013 0.00059 0.00072 -3.11049 D98 0.01323 0.00002 0.00027 0.00037 0.00063 0.01386 D99 3.10767 -0.00004 0.00215 -0.00011 0.00202 3.10969 D100 3.13039 -0.00004 0.00170 -0.00007 0.00165 3.13203 D101 -0.02048 -0.00003 0.00180 -0.00006 0.00172 -0.01876 D102 0.00224 -0.00003 0.00134 -0.00001 0.00135 0.00359 D103 -0.25762 -0.00003 -0.02427 -0.00513 -0.02938 -0.28700 D104 -0.30791 -0.00002 -0.02320 -0.00520 -0.02847 -0.33638 D105 -3.05032 -0.00002 0.00248 0.00065 0.00308 -3.04725 D106 0.05214 -0.00001 0.00333 0.00061 0.00381 0.05595 Item Value Threshold Converged? Maximum Force 0.000257 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.067014 0.010000 NO RMS Displacement 0.021589 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531550 0.000000 3 C 1.532023 2.551032 0.000000 4 C 2.566401 1.546366 3.934806 0.000000 5 N 2.447619 3.820447 1.452397 5.013648 0.000000 6 C 3.889420 2.509039 5.057728 1.529846 6.295871 7 N 3.035879 2.474631 4.422141 1.458912 5.299247 8 C 3.636747 4.888022 2.358624 6.187356 1.279827 9 O 4.770789 3.374209 5.879366 2.438397 7.142742 10 O 4.367049 3.034713 5.400792 2.402031 6.650725 11 N 4.740027 6.115311 3.656467 7.298758 2.322993 12 N 4.348907 5.301861 2.853452 6.755966 2.404118 13 C 13.977242 12.562283 14.686888 12.015609 16.031598 14 C 15.404222 13.972596 16.067034 13.464013 17.429296 15 C 13.415098 12.055862 14.029424 11.641987 15.344755 16 C 16.093909 14.633817 16.841393 14.010677 18.215447 17 N 15.469741 14.025359 16.013680 13.655249 17.400279 18 C 12.013029 10.684686 12.662016 10.256611 13.953057 19 O 16.401537 14.910595 17.132103 14.298976 18.532235 20 O 16.470236 15.040177 17.304368 14.312565 18.644952 21 O 11.762368 10.520834 12.418987 10.098470 13.645416 22 O 11.142699 9.748871 11.810915 9.305685 13.149101 23 H 1.098373 2.166243 2.149897 2.823910 2.666947 24 H 1.093941 2.162403 2.155289 2.775505 2.673249 25 H 2.170845 1.097417 2.811502 2.163275 4.142117 26 H 2.170496 1.100568 2.776039 2.159409 4.118892 27 H 2.158239 2.774136 1.104443 4.201386 2.113391 28 H 2.160475 2.760084 1.108762 4.218537 2.134254 29 H 2.752347 2.155306 4.198283 1.097019 5.099247 30 H 3.908296 3.358150 5.358913 2.038814 6.162302 31 H 3.528506 2.769621 4.718551 2.025016 5.696162 32 H 5.262541 3.853526 6.225914 3.228170 7.527288 33 H 4.656535 6.133339 3.846411 7.158109 2.397764 34 H 5.531993 6.860230 4.340789 8.097082 3.084876 35 H 5.176180 6.125919 3.728272 7.569102 3.185904 36 H 4.007032 4.709752 2.506446 6.221893 2.614952 37 H 14.084162 12.692696 14.886282 12.032621 16.201565 38 H 13.376142 11.923813 14.092630 11.369995 15.464897 39 H 16.024341 14.627650 16.680293 14.126130 18.015571 40 H 14.084034 12.772683 14.693687 12.360236 15.971319 41 H 13.511678 12.141801 14.022447 11.849071 15.359007 42 H 16.455089 15.012235 16.972340 14.662251 18.359927 43 H 15.215685 13.741352 15.764712 13.362932 17.174208 44 H 16.948097 15.505028 17.821702 14.722446 19.168062 45 H 10.261019 8.892962 10.958541 8.437341 12.276053 6 7 8 9 10 6 C 0.000000 7 N 2.485775 0.000000 8 C 7.384963 6.542276 0.000000 9 O 1.212508 2.832776 8.232505 0.000000 10 O 1.357244 3.663489 7.638092 2.252781 0.000000 11 N 8.584310 7.554211 1.401748 9.459478 8.836247 12 N 7.756126 7.255738 1.396960 8.557444 7.906510 13 C 10.563941 12.947945 16.764816 10.299836 9.717151 14 C 11.995595 14.376722 18.132432 11.679416 11.179503 15 C 10.254819 12.704064 16.000193 10.147762 9.270838 16 C 12.514564 14.804361 18.985553 12.082857 11.815176 17 N 12.184487 14.591127 18.035138 11.848241 11.386998 18 C 8.910162 11.357986 14.630523 8.895918 7.869632 19 O 12.780553 15.020230 19.308353 12.249061 12.181375 20 O 12.843224 15.084458 19.459498 12.445185 12.128475 21 O 8.850468 11.266728 14.305155 8.990764 7.706006 22 O 7.894777 10.344214 13.867151 7.769162 6.959014 23 H 4.167997 3.440942 3.808883 5.198990 4.424177 24 H 4.220516 2.676501 3.936448 4.938711 4.954275 25 H 2.642684 3.405341 5.042707 3.625762 2.657116 26 H 2.771606 2.695846 5.100897 3.284598 3.501195 27 H 5.187703 4.524997 2.782826 5.820112 5.679826 28 H 5.123235 5.007417 2.629031 6.021199 5.197850 29 H 2.133608 2.085201 6.275423 3.185602 2.534394 30 H 2.731764 1.019154 7.425040 2.936593 3.864748 31 H 2.592380 1.020568 6.886531 2.539091 3.912230 32 H 1.878060 4.347544 8.481345 2.277988 0.976177 33 H 8.539158 7.272805 1.990824 9.409192 8.872682 34 H 9.358044 8.290309 2.031402 10.174490 9.653073 35 H 8.541128 8.147777 2.033954 9.392230 8.576926 36 H 7.080316 6.842652 2.038100 7.858957 7.174351 37 H 10.600854 12.929535 16.986263 10.351936 9.758400 38 H 9.884747 12.242646 16.222002 9.529991 9.130623 39 H 12.688593 15.088166 18.696531 12.447381 11.799970 40 H 11.018321 13.461809 16.603222 10.986965 9.970187 41 H 10.460467 12.932136 15.954531 10.336925 9.491489 42 H 13.191972 15.597451 18.972717 12.847444 12.395279 43 H 11.869336 14.231971 17.830171 11.444848 11.165053 44 H 13.244776 15.417840 20.016711 12.777040 12.607735 45 H 7.060871 9.514246 13.010950 7.023875 6.068276 11 12 13 14 15 11 N 0.000000 12 N 2.323448 0.000000 13 C 18.025124 16.581062 0.000000 14 C 19.409484 17.889966 1.546240 0.000000 15 C 17.235189 15.758952 1.536824 2.548760 0.000000 16 C 20.274094 18.803165 2.509331 1.530910 3.883909 17 N 19.339887 17.687686 2.469357 1.458193 2.980827 18 C 15.844860 14.445898 2.551533 3.911907 1.511049 19 O 20.625330 19.103161 3.387589 2.435756 4.762457 20 O 20.714298 19.358043 3.008239 2.397496 4.362216 21 O 15.462397 14.160652 3.559986 4.874648 2.429172 22 O 15.125507 13.690777 2.902129 4.318658 2.382140 23 H 4.729154 4.652626 14.017068 15.479218 13.405859 24 H 4.887661 4.821656 14.626246 16.055127 14.150774 25 H 6.308222 5.260534 11.926181 13.331983 11.317924 26 H 6.396812 5.355070 12.648938 14.005823 12.198363 27 H 4.113651 2.977279 14.776106 16.111854 14.170646 28 H 3.954287 2.717020 14.141600 15.505985 13.394762 29 H 7.271859 6.954998 12.114248 13.603020 11.689428 30 H 8.370185 8.198609 12.802296 14.244354 12.639899 31 H 7.969438 7.477118 12.837034 14.218053 12.657092 32 H 9.715303 8.660020 8.810689 10.259594 8.419056 33 H 1.014359 3.193303 18.268687 19.683523 17.529086 34 H 1.015691 2.509694 18.770293 20.129116 17.976587 35 H 2.461406 1.013892 17.027157 18.324031 16.132848 36 H 3.219575 1.011910 15.649154 16.939892 14.829348 37 H 18.217569 16.887584 1.095476 2.167956 2.176298 38 H 17.510087 16.040966 1.096387 2.165454 2.166166 39 H 19.946207 18.452946 2.157784 1.097064 2.749625 40 H 17.801946 16.367037 2.183642 2.835231 1.093684 41 H 17.213144 15.621580 2.150059 2.724900 1.096327 42 H 20.278778 18.593679 3.350895 2.039916 3.832280 43 H 19.159284 17.483606 2.792070 2.025489 3.510308 44 H 21.278627 19.944067 3.837762 3.228745 5.263702 45 H 14.251351 12.880121 3.797214 5.257959 3.205549 16 17 18 19 20 16 C 0.000000 17 N 2.488214 0.000000 18 C 5.060641 4.348170 0.000000 19 O 1.211658 2.825271 5.886027 0.000000 20 O 1.354430 3.665711 5.406999 2.254835 0.000000 21 O 6.027493 5.396079 1.210935 6.944492 6.195653 22 O 5.263964 4.593484 1.360856 5.866671 5.752922 23 H 16.198206 15.618160 11.960757 16.580949 16.503808 24 H 16.666624 16.148667 12.757771 16.933914 17.021096 25 H 14.082381 13.355308 9.937745 14.407335 14.510367 26 H 14.632920 13.973387 10.893600 14.824601 15.116421 27 H 16.853301 15.986363 12.856827 17.069009 17.381750 28 H 16.358653 15.417813 12.034625 16.687440 16.844508 29 H 14.178118 13.879260 10.253161 14.549999 14.396343 30 H 14.596215 14.551843 11.298085 14.824849 14.796773 31 H 14.602660 14.367761 11.372218 14.739510 14.946849 32 H 10.873796 10.460674 7.053685 11.219001 11.214169 33 H 20.498435 19.677924 16.112553 20.854737 20.888169 34 H 21.000525 20.005989 16.611212 21.320145 21.482296 35 H 19.295240 18.104477 14.825929 19.630874 19.851818 36 H 17.858952 16.712478 13.537867 18.147279 18.439691 37 H 2.671415 3.405334 2.837348 3.678556 2.648196 38 H 2.768189 2.709668 2.765931 3.307242 3.455350 39 H 2.133810 2.085445 4.185677 3.173525 2.543389 40 H 4.198315 3.408225 2.109187 5.219600 4.467086 41 H 4.167639 2.573920 2.131439 4.868571 4.914035 42 H 2.765555 1.018762 5.265516 2.965432 3.902384 43 H 2.573964 1.020562 4.688705 2.506391 3.891445 44 H 1.880995 4.355536 6.244525 2.290626 0.976393 45 H 6.163111 5.566360 1.876796 6.771509 6.559616 21 22 23 24 25 21 O 0.000000 22 O 2.250618 0.000000 23 H 11.605163 11.184212 0.000000 24 H 12.544607 11.839281 1.757800 0.000000 25 H 9.729618 9.064068 2.507873 3.072686 0.000000 26 H 10.844672 9.870308 3.077958 2.537100 1.762202 27 H 12.713299 11.927564 3.059259 2.501948 3.142185 28 H 11.756257 11.245743 2.505154 3.064507 2.565995 29 H 9.974026 9.410248 2.561266 3.034542 2.516706 30 H 11.199659 10.301814 4.124900 3.526885 4.176414 31 H 11.387602 10.278082 4.154336 3.153808 3.695608 32 H 6.985395 6.077654 5.381627 5.830000 3.444688 33 H 15.717424 15.380929 4.564952 4.623814 6.456121 34 H 16.260927 15.870466 5.637964 5.620352 7.070522 35 H 14.490234 14.140270 5.338546 5.706223 5.973079 36 H 13.288305 12.767161 4.404532 4.627584 4.550075 37 H 3.610087 3.275737 14.065897 14.700663 12.093158 38 H 3.905702 2.565314 13.484833 13.984901 11.339174 39 H 4.950542 4.883835 16.040064 16.708702 13.945772 40 H 2.545503 3.286522 14.007272 14.848153 11.999728 41 H 3.070271 2.696068 13.563295 14.274013 11.374117 42 H 6.251586 5.593504 16.609127 17.140876 14.333255 43 H 5.831488 4.637638 15.427642 15.851948 13.123775 44 H 7.053120 6.468100 17.006436 17.450637 15.029461 45 H 2.268471 0.975588 10.264644 10.967490 8.198515 26 27 28 29 30 26 H 0.000000 27 H 2.542700 0.000000 28 H 3.066010 1.768026 0.000000 29 H 3.054438 4.712808 4.409746 0.000000 30 H 3.656731 5.525977 5.917614 2.329885 0.000000 31 H 2.574509 4.581726 5.310974 2.917608 1.618475 32 H 4.137514 6.410872 5.978338 3.453531 4.468401 33 H 6.477974 4.369399 4.337909 7.068478 8.019208 34 H 7.019341 4.592139 4.643639 8.150800 9.136810 35 H 6.249354 3.955508 3.423477 7.686011 9.069698 36 H 4.703189 2.531208 2.108916 6.492345 7.805435 37 H 12.844712 15.029071 14.377665 12.060297 12.703767 38 H 11.941436 14.121186 13.594433 11.547463 12.107907 39 H 14.719644 16.778094 16.080296 14.199176 14.947798 40 H 12.979550 14.893404 14.023425 12.332195 13.382516 41 H 12.213300 14.105086 13.352899 11.968483 12.945929 42 H 14.946142 16.932754 16.361721 14.891793 15.563011 43 H 13.620936 15.676650 15.215167 13.657252 14.197252 44 H 15.552852 17.872559 17.408447 14.831284 15.091886 45 H 9.074444 11.122135 10.398124 8.496557 9.476450 31 32 33 34 35 31 H 0.000000 32 H 4.436637 0.000000 33 H 7.749485 9.787771 0.000000 34 H 8.623854 10.506383 1.675794 0.000000 35 H 8.414031 9.323666 3.450222 2.520700 0.000000 36 H 7.007186 7.873289 4.001536 3.505115 1.679397 37 H 12.870987 8.874052 18.407273 18.999964 17.346713 38 H 12.067395 8.191870 17.745858 18.235439 16.534140 39 H 14.984387 10.909437 20.226568 20.682362 18.844443 40 H 13.473949 9.161998 18.098168 18.560684 16.694096 41 H 12.831626 8.634713 17.562835 17.910839 15.977624 42 H 15.362319 11.470462 20.634597 20.932800 18.994141 43 H 13.945338 10.217144 19.489117 19.804770 17.943901 44 H 15.248726 11.686573 21.426363 22.044999 20.471631 45 H 9.503249 5.216953 14.486495 15.016733 13.331955 36 37 38 39 40 36 H 0.000000 37 H 15.982338 0.000000 38 H 15.100992 1.764904 0.000000 39 H 17.512530 2.506179 3.059306 0.000000 40 H 15.453913 2.516669 3.080706 2.590104 0.000000 41 H 14.668515 3.064844 2.514373 3.015706 1.770654 42 H 17.613251 4.176991 3.678580 2.311357 4.062517 43 H 16.501642 3.727828 2.624690 2.913678 4.150506 44 H 19.029036 3.454132 4.103614 3.459766 5.427591 45 H 11.975322 4.015022 3.468540 5.776487 3.975246 41 42 43 44 45 41 H 0.000000 42 H 3.400084 0.000000 43 H 3.081465 1.619668 0.000000 44 H 5.789488 4.517869 4.419053 0.000000 45 H 3.552157 6.563237 5.601627 7.252053 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.623585 0.642161 -0.289375 2 6 0 5.179489 0.835508 0.182694 3 6 0 7.352915 -0.468000 0.473982 4 6 0 4.457937 1.996073 -0.540977 5 7 0 8.712599 -0.604148 -0.018135 6 6 0 2.977373 1.989345 -0.155863 7 7 0 5.105279 3.270810 -0.250428 8 6 0 9.392813 -1.639609 0.302937 9 8 0 2.450135 2.774381 0.603027 10 8 0 2.293041 0.975363 -0.743775 11 7 0 10.648786 -1.860938 -0.278822 12 7 0 9.045535 -2.644392 1.209197 13 6 0 -7.315802 -0.385149 -0.251653 14 6 0 -8.712628 -0.652015 0.355404 15 6 0 -6.583020 -1.696051 -0.577835 16 6 0 -9.449319 0.678342 0.531822 17 7 0 -8.593834 -1.398488 1.602397 18 6 0 -5.171638 -1.494008 -1.078282 19 8 0 -9.659033 1.218278 1.596062 20 8 0 -9.832759 1.213006 -0.652064 21 8 0 -4.705901 -1.950735 -2.098504 22 8 0 -4.434235 -0.729182 -0.227865 23 1 0 6.635592 0.395406 -1.359604 24 1 0 7.177810 1.578749 -0.178265 25 1 0 4.603320 -0.085734 0.028849 26 1 0 5.160784 1.041053 1.263735 27 1 0 7.349071 -0.221656 1.550594 28 1 0 6.774872 -1.408741 0.372866 29 1 0 4.518413 1.812923 -1.620908 30 1 0 4.698186 3.999120 -0.835674 31 1 0 4.869635 3.537519 0.706075 32 1 0 1.377481 1.039490 -0.411269 33 1 0 10.932423 -1.044821 -0.810262 34 1 0 11.362125 -2.129930 0.392310 35 1 0 9.368090 -3.568964 0.946325 36 1 0 8.071548 -2.646642 1.483612 37 1 0 -7.427778 0.224871 -1.154651 38 1 0 -6.723960 0.198091 0.463623 39 1 0 -9.288024 -1.253993 -0.358802 40 1 0 -7.116650 -2.265286 -1.344226 41 1 0 -6.547741 -2.306645 0.332035 42 1 0 -9.513025 -1.728730 1.892059 43 1 0 -8.298900 -0.752783 2.335627 44 1 0 -10.264038 2.064133 -0.444885 45 1 0 -3.548002 -0.665806 -0.630789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4441841 0.0297636 0.0286911 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1528.3475961013 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14252757 A.U. after 10 cycles Convg = 0.6385D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000235369 RMS 0.000033316 Step number 28 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 1.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00123 0.00174 0.00231 0.00234 Eigenvalues --- 0.00235 0.00269 0.00350 0.00382 0.00432 Eigenvalues --- 0.00617 0.01093 0.01445 0.01732 0.01922 Eigenvalues --- 0.02077 0.02638 0.02751 0.03058 0.03220 Eigenvalues --- 0.03417 0.03511 0.03591 0.03607 0.03747 Eigenvalues --- 0.03784 0.03945 0.04002 0.04233 0.04567 Eigenvalues --- 0.04581 0.04616 0.04676 0.04711 0.04747 Eigenvalues --- 0.04768 0.04868 0.05129 0.05325 0.05476 Eigenvalues --- 0.05771 0.06034 0.06339 0.06586 0.06710 Eigenvalues --- 0.08091 0.08297 0.08337 0.09754 0.11475 Eigenvalues --- 0.12039 0.12201 0.12253 0.13069 0.13521 Eigenvalues --- 0.14100 0.14550 0.15793 0.15943 0.15989 Eigenvalues --- 0.16005 0.16023 0.16052 0.16129 0.16205 Eigenvalues --- 0.16464 0.16830 0.17262 0.17831 0.19076 Eigenvalues --- 0.19223 0.19613 0.21738 0.21928 0.22080 Eigenvalues --- 0.22246 0.23034 0.24338 0.24769 0.24939 Eigenvalues --- 0.25067 0.25260 0.25630 0.26370 0.27239 Eigenvalues --- 0.27416 0.27554 0.27690 0.27847 0.28091 Eigenvalues --- 0.29513 0.34227 0.34241 0.34280 0.34297 Eigenvalues --- 0.34321 0.34369 0.34391 0.34397 0.34418 Eigenvalues --- 0.34446 0.34454 0.34516 0.35377 0.35876 Eigenvalues --- 0.36802 0.37664 0.38020 0.43988 0.44001 Eigenvalues --- 0.44014 0.44323 0.46593 0.49456 0.53438 Eigenvalues --- 0.60380 0.61117 0.61185 0.63188 0.66373 Eigenvalues --- 0.70792 0.75472 0.76839 0.78890 0.90042 Eigenvalues --- 0.92261 0.93909 0.94648 1.020001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.405 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.83604 -0.94535 0.16808 -0.06647 -0.13236 DIIS coeff's: 0.24132 -0.13646 0.03519 Cosine: 0.860 > 0.500 Length: 1.877 GDIIS step was calculated using 8 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01860764 RMS(Int)= 0.00002467 Iteration 2 RMS(Cart)= 0.00004772 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89421 -0.00000 0.00009 -0.00001 0.00007 2.89428 R2 2.89510 -0.00001 -0.00003 -0.00004 -0.00006 2.89504 R3 2.07562 0.00000 0.00000 0.00002 0.00003 2.07565 R4 2.06725 -0.00000 -0.00001 0.00000 -0.00001 2.06724 R5 2.92221 0.00005 -0.00014 0.00008 -0.00006 2.92215 R6 2.07382 -0.00001 -0.00008 -0.00005 -0.00013 2.07369 R7 2.07977 0.00000 0.00001 0.00002 0.00003 2.07980 R8 2.74463 0.00008 0.00024 0.00010 0.00034 2.74497 R9 2.08709 -0.00000 -0.00011 -0.00001 -0.00012 2.08697 R10 2.09526 -0.00001 -0.00010 -0.00002 -0.00012 2.09514 R11 2.89099 0.00006 0.00047 0.00017 0.00065 2.89163 R12 2.75694 -0.00007 -0.00006 -0.00016 -0.00022 2.75673 R13 2.07307 -0.00000 0.00009 0.00006 0.00015 2.07322 R14 2.41852 0.00007 -0.00028 0.00000 -0.00027 2.41825 R15 2.29131 -0.00004 0.00011 -0.00004 0.00007 2.29138 R16 2.56482 -0.00018 -0.00033 -0.00010 -0.00043 2.56439 R17 1.92592 -0.00001 -0.00000 -0.00003 -0.00003 1.92589 R18 1.92859 -0.00001 0.00001 -0.00004 -0.00003 1.92856 R19 2.64892 -0.00024 0.00078 0.00002 0.00080 2.64972 R20 2.63987 0.00003 0.00020 0.00009 0.00029 2.64016 R21 1.84471 -0.00006 0.00049 -0.00010 0.00039 1.84510 R22 11.46738 0.00006 0.05923 0.02898 0.08821 11.55559 R23 1.91686 0.00003 -0.00010 0.00009 -0.00001 1.91685 R24 1.91938 0.00005 -0.00017 0.00016 -0.00002 1.91936 R25 1.91598 -0.00009 0.00008 -0.00000 0.00008 1.91605 R26 1.91223 -0.00008 0.00005 0.00001 0.00007 1.91230 R27 2.92197 -0.00001 -0.00009 0.00002 -0.00007 2.92190 R28 2.90418 0.00001 -0.00002 0.00010 0.00007 2.90425 R29 2.07015 -0.00000 0.00010 0.00001 0.00010 2.07025 R30 2.07187 0.00001 -0.00001 0.00003 0.00002 2.07189 R31 2.89300 0.00007 0.00040 0.00009 0.00049 2.89350 R32 2.75559 -0.00005 0.00008 -0.00011 -0.00003 2.75556 R33 2.07315 0.00000 -0.00012 -0.00001 -0.00012 2.07303 R34 2.85547 -0.00001 -0.00000 0.00002 0.00002 2.85549 R35 2.06676 0.00000 -0.00004 0.00001 -0.00003 2.06673 R36 2.07176 -0.00002 0.00002 -0.00005 -0.00004 2.07172 R37 2.28970 -0.00006 0.00013 -0.00000 0.00013 2.28983 R38 2.55950 0.00007 -0.00087 0.00000 -0.00087 2.55864 R39 1.92518 -0.00001 0.00008 -0.00005 0.00004 1.92522 R40 1.92858 -0.00002 0.00009 -0.00006 0.00003 1.92862 R41 2.28834 -0.00003 0.00017 -0.00002 0.00016 2.28849 R42 2.57165 -0.00000 -0.00026 -0.00002 -0.00028 2.57136 R43 1.84511 -0.00006 0.00029 -0.00005 0.00024 1.84536 R44 11.48510 0.00004 0.05738 0.02793 0.08531 11.57041 R45 1.84359 0.00001 0.00050 -0.00005 0.00045 1.84404 A1 1.96793 0.00003 0.00010 0.00006 0.00016 1.96809 A2 1.91665 -0.00001 -0.00006 -0.00007 -0.00012 1.91653 A3 1.91592 -0.00001 -0.00002 0.00006 0.00003 1.91595 A4 1.89389 -0.00001 -0.00005 -0.00002 -0.00008 1.89381 A5 1.90563 -0.00000 -0.00001 -0.00002 -0.00003 1.90560 A6 1.86060 0.00001 0.00004 -0.00002 0.00002 1.86063 A7 1.97194 -0.00003 -0.00013 -0.00013 -0.00026 1.97167 A8 1.92395 0.00001 -0.00003 0.00013 0.00010 1.92405 A9 1.92023 0.00001 -0.00010 -0.00011 -0.00021 1.92002 A10 1.89594 0.00001 0.00008 0.00008 0.00016 1.89609 A11 1.88765 0.00001 0.00014 0.00002 0.00016 1.88781 A12 1.86039 -0.00000 0.00006 0.00003 0.00008 1.86047 A13 1.92279 0.00001 -0.00024 0.00003 -0.00022 1.92257 A14 1.89909 0.00001 0.00016 0.00011 0.00027 1.89936 A15 1.89779 0.00000 0.00010 -0.00004 0.00006 1.89785 A16 1.93313 -0.00001 -0.00030 0.00009 -0.00020 1.93293 A17 1.95803 -0.00001 0.00013 -0.00020 -0.00006 1.95797 A18 1.85077 0.00000 0.00017 0.00001 0.00018 1.85095 A19 1.90760 0.00000 0.00079 0.00048 0.00126 1.90886 A20 1.93427 0.00001 0.00017 0.00016 0.00033 1.93459 A21 1.88564 -0.00001 -0.00007 -0.00025 -0.00032 1.88532 A22 1.96398 -0.00001 -0.00025 0.00020 -0.00006 1.96392 A23 1.87594 -0.00001 -0.00049 -0.00054 -0.00103 1.87491 A24 1.89385 0.00001 -0.00017 -0.00009 -0.00026 1.89360 A25 2.08105 -0.00002 0.00032 -0.00011 0.00021 2.08126 A26 2.18405 0.00002 -0.00026 0.00020 -0.00006 2.18399 A27 1.96298 -0.00002 0.00011 -0.00013 -0.00002 1.96296 A28 2.13598 0.00001 0.00016 -0.00005 0.00010 2.13608 A29 1.91007 0.00003 -0.00017 0.00009 -0.00008 1.90999 A30 1.88867 0.00002 0.00011 0.00012 0.00023 1.88890 A31 1.83301 -0.00001 -0.00021 -0.00016 -0.00038 1.83263 A32 2.09422 0.00003 -0.00016 0.00015 -0.00001 2.09421 A33 2.23008 -0.00002 0.00033 -0.00008 0.00025 2.23034 A34 1.95888 -0.00000 -0.00017 -0.00007 -0.00024 1.95864 A35 1.85071 0.00002 0.00021 0.00000 0.00021 1.85092 A36 2.31762 -0.00004 -0.00128 -0.00064 -0.00192 2.31570 A37 0.47046 -0.00005 -0.00130 -0.00063 -0.00193 0.46854 A38 1.91872 -0.00001 0.00006 -0.00046 -0.00040 1.91832 A39 1.97890 0.00000 -0.00012 -0.00027 -0.00039 1.97850 A40 1.94215 -0.00004 0.00041 -0.00065 -0.00024 1.94191 A41 1.99173 -0.00001 0.00015 -0.00057 -0.00041 1.99132 A42 2.00073 0.00003 0.00004 -0.00029 -0.00025 2.00048 A43 1.95465 0.00003 -0.00005 -0.00025 -0.00030 1.95435 A44 1.94642 0.00001 0.00017 0.00002 0.00019 1.94661 A45 1.90434 -0.00000 -0.00001 -0.00003 -0.00004 1.90430 A46 1.90004 0.00000 -0.00013 0.00002 -0.00011 1.89993 A47 1.92706 -0.00001 -0.00005 -0.00005 -0.00010 1.92696 A48 1.91223 0.00000 -0.00007 0.00011 0.00004 1.91227 A49 1.87205 -0.00000 0.00008 -0.00007 0.00001 1.87206 A50 1.90707 -0.00005 -0.00062 -0.00038 -0.00101 1.90607 A51 1.92890 0.00003 -0.00019 0.00010 -0.00009 1.92881 A52 1.88906 0.00000 0.00024 -0.00014 0.00011 1.88917 A53 1.96656 0.00001 -0.00020 0.00023 0.00002 1.96658 A54 1.87493 0.00000 0.00062 0.00014 0.00075 1.87568 A55 1.89500 -0.00001 0.00021 0.00005 0.00025 1.89525 A56 1.98406 0.00000 -0.00032 -0.00001 -0.00033 1.98373 A57 1.93911 -0.00001 0.00009 -0.00013 -0.00004 1.93907 A58 1.89048 0.00001 -0.00009 0.00018 0.00010 1.89058 A59 1.86842 0.00000 0.00001 -0.00007 -0.00005 1.86837 A60 1.89576 0.00000 0.00003 0.00024 0.00027 1.89604 A61 1.88324 -0.00001 0.00030 -0.00022 0.00008 1.88332 A62 2.17943 0.00005 -0.00072 0.00021 -0.00051 2.17891 A63 1.95902 -0.00002 0.00022 -0.00012 0.00011 1.95912 A64 2.14460 -0.00003 0.00050 -0.00010 0.00040 2.14500 A65 1.91302 0.00003 -0.00012 0.00017 0.00005 1.91307 A66 1.89026 0.00002 -0.00030 0.00001 -0.00029 1.88997 A67 1.83544 -0.00001 0.00007 -0.00007 -0.00000 1.83544 A68 2.19918 0.00000 -0.00029 -0.00004 -0.00033 2.19885 A69 1.95445 0.00001 0.00023 0.00003 0.00025 1.95470 A70 2.12947 -0.00001 0.00008 0.00001 0.00009 2.12956 A71 1.85843 -0.00002 0.00043 0.00007 0.00050 1.85893 A72 2.29542 0.00000 0.00056 0.00031 0.00088 2.29630 A73 1.84487 -0.00003 -0.00007 -0.00016 -0.00023 1.84464 A74 0.45096 0.00004 0.00063 0.00049 0.00112 0.45208 A75 2.66383 0.00007 0.00125 0.00079 0.00205 2.66588 A76 2.68977 -0.00005 -0.00136 -0.00071 -0.00206 2.68771 D1 3.09737 0.00000 0.00020 0.00041 0.00062 3.09799 D2 -1.06095 0.00000 0.00019 0.00052 0.00071 -1.06024 D3 0.98584 0.00001 0.00019 0.00056 0.00074 0.98659 D4 -1.07156 0.00000 0.00016 0.00038 0.00054 -1.07102 D5 1.05330 -0.00000 0.00015 0.00048 0.00064 1.05393 D6 3.10010 0.00000 0.00014 0.00053 0.00067 3.10077 D7 0.96862 -0.00000 0.00016 0.00035 0.00051 0.96913 D8 3.09347 -0.00001 0.00015 0.00045 0.00061 3.09408 D9 -1.14291 0.00000 0.00014 0.00050 0.00064 -1.14227 D10 3.14049 0.00000 0.00016 -0.00058 -0.00042 3.14007 D11 -1.02034 -0.00000 -0.00025 -0.00037 -0.00063 -1.02097 D12 0.98807 0.00001 0.00008 -0.00032 -0.00024 0.98784 D13 1.01333 -0.00000 0.00021 -0.00052 -0.00031 1.01302 D14 3.13569 -0.00001 -0.00021 -0.00031 -0.00052 3.13517 D15 -1.13908 0.00000 0.00013 -0.00027 -0.00014 -1.13922 D16 -1.00815 -0.00000 0.00019 -0.00048 -0.00028 -1.00843 D17 1.11421 -0.00000 -0.00022 -0.00027 -0.00049 1.11372 D18 3.12263 0.00000 0.00012 -0.00022 -0.00011 3.12252 D19 3.00268 -0.00001 -0.00078 -0.00063 -0.00141 3.00126 D20 -1.10625 -0.00000 -0.00044 0.00007 -0.00037 -1.10662 D21 0.96645 0.00001 -0.00058 -0.00011 -0.00069 0.96576 D22 0.86212 -0.00000 -0.00071 -0.00077 -0.00148 0.86064 D23 3.03638 -0.00000 -0.00037 -0.00007 -0.00044 3.03595 D24 -1.17410 0.00001 -0.00051 -0.00024 -0.00076 -1.17486 D25 -1.15059 -0.00001 -0.00089 -0.00085 -0.00174 -1.15233 D26 1.02367 -0.00001 -0.00055 -0.00015 -0.00070 1.02298 D27 3.09637 0.00000 -0.00069 -0.00032 -0.00102 3.09536 D28 -2.90300 0.00002 0.00143 0.00134 0.00277 -2.90023 D29 1.27820 0.00001 0.00158 0.00112 0.00270 1.28090 D30 -0.78614 0.00002 0.00148 0.00117 0.00265 -0.78349 D31 1.84059 0.00003 0.00920 0.00463 0.01383 1.85442 D32 -1.28124 0.00004 0.00873 0.00389 0.01262 -1.26862 D33 -0.31622 0.00002 0.00858 0.00394 0.01252 -0.30369 D34 2.84515 0.00002 0.00812 0.00320 0.01132 2.85646 D35 -2.40024 0.00002 0.00926 0.00429 0.01355 -2.38669 D36 0.76113 0.00002 0.00880 0.00354 0.01234 0.77347 D37 3.00464 -0.00003 -0.00177 -0.00033 -0.00210 3.00253 D38 -1.29022 -0.00002 -0.00205 -0.00041 -0.00246 -1.29268 D39 -1.13666 -0.00002 -0.00081 0.00055 -0.00026 -1.13692 D40 0.85166 -0.00001 -0.00109 0.00047 -0.00062 0.85105 D41 0.93691 -0.00003 -0.00168 -0.00006 -0.00174 0.93516 D42 2.92523 -0.00001 -0.00196 -0.00014 -0.00210 2.92313 D43 3.01891 -0.00000 -0.00005 0.00039 0.00034 3.01926 D44 -0.12588 -0.00001 0.00008 0.00004 0.00012 -0.12576 D45 3.10615 0.00001 0.00184 0.00177 0.00361 3.10976 D46 -3.10954 0.00001 0.00350 0.00182 0.00532 -3.10422 D47 -0.01630 0.00002 0.00140 0.00105 0.00244 -0.01386 D48 0.05120 0.00001 0.00306 0.00109 0.00415 0.05535 D49 0.15719 -0.00004 0.00255 -0.00122 0.00133 0.15852 D50 2.34347 -0.00010 0.00305 -0.00264 0.00041 2.34388 D51 -2.98168 -0.00003 0.00244 -0.00092 0.00153 -2.98015 D52 -0.79539 -0.00009 0.00294 -0.00234 0.00060 -0.79479 D53 2.53211 0.00007 -0.00015 -0.00022 -0.00038 2.53173 D54 0.24491 -0.00000 -0.00028 0.00101 0.00072 0.24563 D55 -0.61248 0.00007 -0.00004 -0.00055 -0.00059 -0.61307 D56 -2.89968 -0.00001 -0.00017 0.00068 0.00051 -2.89916 D57 3.08323 0.00000 -0.00081 0.00001 -0.00080 3.08243 D58 0.05104 0.00001 0.00230 0.00028 0.00261 0.05365 D59 -0.48480 0.00001 -0.02001 -0.00201 -0.02202 -0.50682 D60 -0.34131 0.00001 -0.01609 -0.00174 -0.01781 -0.35912 D61 -3.04529 0.00001 -0.00175 0.00120 -0.00055 -3.04584 D62 1.06441 0.00001 -0.00094 0.00112 0.00018 1.06459 D63 -1.00865 -0.00000 -0.00122 0.00108 -0.00014 -1.00880 D64 -0.91186 0.00001 -0.00172 0.00114 -0.00058 -0.91244 D65 -3.08534 0.00000 -0.00090 0.00105 0.00015 -3.08519 D66 1.12478 -0.00001 -0.00119 0.00101 -0.00017 1.12461 D67 1.12597 0.00001 -0.00170 0.00105 -0.00065 1.12532 D68 -1.04752 0.00000 -0.00088 0.00096 0.00008 -1.04744 D69 -3.12058 -0.00001 -0.00117 0.00092 -0.00024 -3.12082 D70 -3.06646 -0.00001 -0.00000 -0.00069 -0.00069 -3.06716 D71 1.10787 -0.00001 0.00013 -0.00049 -0.00036 1.10751 D72 -0.95769 0.00000 -0.00023 -0.00026 -0.00049 -0.95818 D73 1.09643 -0.00001 -0.00007 -0.00063 -0.00070 1.09572 D74 -1.01242 -0.00001 0.00007 -0.00044 -0.00037 -1.01279 D75 -3.07798 0.00000 -0.00030 -0.00020 -0.00050 -3.07849 D76 -0.96166 0.00000 -0.00010 -0.00059 -0.00068 -0.96235 D77 -3.07051 0.00000 0.00004 -0.00039 -0.00035 -3.07086 D78 1.14711 0.00001 -0.00033 -0.00016 -0.00048 1.14663 D79 -1.87993 0.00002 0.00617 0.00345 0.00962 -1.87031 D80 1.24402 -0.00001 0.00601 0.00312 0.00914 1.25316 D81 0.27137 0.00004 0.00533 0.00346 0.00879 0.28015 D82 -2.88787 0.00000 0.00518 0.00313 0.00831 -2.87956 D83 2.35768 0.00004 0.00587 0.00374 0.00961 2.36729 D84 -0.80156 0.00000 0.00572 0.00341 0.00913 -0.79242 D85 -2.94368 -0.00002 -0.00033 -0.00040 -0.00074 -2.94441 D86 1.34593 -0.00002 -0.00019 -0.00041 -0.00060 1.34532 D87 1.20042 0.00001 0.00076 -0.00014 0.00062 1.20103 D88 -0.79317 0.00000 0.00090 -0.00015 0.00075 -0.79242 D89 -0.87423 0.00000 -0.00002 -0.00048 -0.00051 -0.87473 D90 -2.86781 -0.00001 0.00012 -0.00049 -0.00037 -2.86818 D91 -2.21992 -0.00000 0.00264 -0.00052 0.00212 -2.21780 D92 0.93545 -0.00002 0.00213 -0.00065 0.00148 0.93693 D93 -0.07186 -0.00001 0.00256 -0.00075 0.00182 -0.07005 D94 3.08351 -0.00002 0.00205 -0.00087 0.00118 3.08468 D95 1.95746 -0.00002 0.00294 -0.00092 0.00202 1.95948 D96 -1.17036 -0.00003 0.00243 -0.00105 0.00138 -1.16898 D97 -3.11049 0.00004 0.00074 0.00053 0.00127 -3.10922 D98 0.01386 0.00001 0.00058 0.00021 0.00079 0.01466 D99 3.10969 -0.00003 0.00123 -0.00027 0.00096 3.11064 D100 3.13203 -0.00002 0.00102 0.00032 0.00134 3.13337 D101 -0.01876 -0.00004 0.00074 -0.00039 0.00035 -0.01841 D102 0.00359 -0.00003 0.00053 0.00020 0.00073 0.00432 D103 -0.28700 0.00001 -0.01692 -0.00075 -0.01768 -0.30468 D104 -0.33638 -0.00001 -0.01639 -0.00201 -0.01840 -0.35478 D105 -3.04725 -0.00000 0.00158 0.00097 0.00255 -3.04469 D106 0.05595 -0.00001 0.00201 0.00001 0.00202 0.05797 Item Value Threshold Converged? Maximum Force 0.000235 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.054624 0.010000 NO RMS Displacement 0.018617 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531588 0.000000 3 C 1.531989 2.551174 0.000000 4 C 2.566184 1.546336 3.934732 0.000000 5 N 2.447553 3.820589 1.452578 5.013379 0.000000 6 C 3.890283 2.510416 5.059202 1.530187 6.296940 7 N 3.036088 2.474789 4.422638 1.458796 5.299641 8 C 3.636352 4.888008 2.358805 6.186783 1.279683 9 O 4.776183 3.381322 5.888114 2.438700 7.150021 10 O 4.362423 3.028873 5.393784 2.402125 6.644654 11 N 4.739841 6.115487 3.657043 7.298139 2.323234 12 N 4.348947 5.302420 2.854031 6.756059 2.404277 13 C 14.020825 12.605502 14.729418 12.059751 16.074396 14 C 15.448129 14.016204 16.110215 13.508243 17.472688 15 C 13.461404 12.101695 14.074965 11.688100 15.390534 16 C 16.133537 14.673115 16.880176 14.050935 18.254512 17 N 15.514814 14.070307 16.058281 13.700508 17.444969 18 C 12.059598 10.730670 12.707584 10.302938 13.998912 19 O 16.430887 14.939686 17.160857 14.328905 18.561238 20 O 16.517734 15.087111 17.350554 14.360962 18.691603 21 O 11.810612 10.567970 12.466546 10.145293 13.693474 22 O 11.187273 9.793306 11.853939 9.351268 13.192264 23 H 1.098387 2.166196 2.149822 2.823294 2.666591 24 H 1.093934 2.162454 2.155236 2.775480 2.673196 25 H 2.170901 1.097348 2.811428 2.163315 4.142108 26 H 2.170387 1.100583 2.776374 2.159509 4.119289 27 H 2.158361 2.774807 1.104378 4.202040 2.113356 28 H 2.160446 2.760183 1.108699 4.218372 2.134320 29 H 2.751488 2.155096 4.197397 1.097099 5.097891 30 H 3.907547 3.358075 5.358567 2.038647 6.161443 31 H 3.530674 2.771186 4.721509 2.025066 5.699204 32 H 5.260779 3.851530 6.223092 3.228651 7.524694 33 H 4.656343 6.133351 3.846675 7.157424 2.397798 34 H 5.532071 6.860602 4.341077 8.097036 3.084966 35 H 5.175483 6.125854 3.728673 7.568177 3.185744 36 H 4.007070 4.710380 2.507076 6.222089 2.615102 37 H 14.126171 12.734094 14.927089 12.075164 16.242805 38 H 13.418539 11.966027 14.133735 11.413528 15.506227 39 H 16.069364 14.672186 16.724810 14.170949 18.060371 40 H 14.131153 12.819036 14.740268 12.406539 16.018280 41 H 13.558622 12.188448 14.068910 11.895643 15.405570 42 H 16.500515 15.057476 17.017501 14.707606 18.405204 43 H 15.258700 13.784375 15.807123 13.406533 17.216671 44 H 16.991069 15.547437 17.863453 14.766323 19.210286 45 H 10.306155 8.937896 11.002063 8.483301 12.319720 6 7 8 9 10 6 C 0.000000 7 N 2.485921 0.000000 8 C 7.385886 6.542860 0.000000 9 O 1.212544 2.831132 8.241044 0.000000 10 O 1.357019 3.664875 7.630288 2.252674 0.000000 11 N 8.585046 7.554557 1.402169 9.466877 8.829417 12 N 7.757981 7.257485 1.397112 8.569080 7.897137 13 C 10.606728 12.991047 16.806002 10.339133 9.762975 14 C 12.038706 14.419842 18.174510 11.719799 11.225074 15 C 10.299301 12.748829 16.044331 10.189173 9.317698 16 C 12.553704 14.843636 19.023411 12.118507 11.857623 17 N 12.229090 14.635384 18.078733 11.892213 11.431992 18 C 8.954442 11.402893 14.674456 8.936237 7.916876 19 O 12.809690 15.049112 19.336550 12.275434 12.213322 20 O 12.889945 15.132061 19.504525 12.486724 12.179877 21 O 8.894170 11.311792 14.351295 9.028960 7.753786 22 O 7.939152 10.388897 13.908180 7.810949 7.005056 23 H 4.167799 3.440651 3.807393 5.201129 4.420882 24 H 4.221526 2.676971 3.936566 4.943184 4.951355 25 H 2.643812 3.405406 5.042100 3.633224 2.648839 26 H 2.774142 2.695925 5.101894 3.296188 3.494424 27 H 5.190502 4.526183 2.783927 5.832050 5.672724 28 H 5.124530 5.007726 2.628416 6.030351 5.189500 29 H 2.133190 2.084973 6.273220 3.182263 2.538038 30 H 2.731884 1.019138 7.424241 2.930976 3.869563 31 H 2.592381 1.020553 6.890292 2.539543 3.911458 32 H 1.878155 4.348565 8.477585 2.278118 0.976383 33 H 8.539631 7.272511 1.990923 9.414698 8.867502 34 H 9.359408 8.291715 2.031517 10.183509 9.645783 35 H 8.541960 8.148515 2.033858 9.402877 8.566459 36 H 7.082383 6.844627 2.038106 7.871647 7.164088 37 H 10.641503 12.971045 17.025778 10.387305 9.803725 38 H 9.927340 12.285491 16.261688 9.570025 9.175338 39 H 12.731931 15.131612 18.740062 12.487269 11.846416 40 H 11.062486 13.506568 16.648595 11.027216 10.017450 41 H 10.505828 12.977438 15.999660 10.381035 9.537376 42 H 13.236656 15.641687 19.017085 12.891594 12.440303 43 H 11.912596 14.274880 17.871583 11.488293 11.207964 44 H 13.287006 15.460972 20.057487 12.813806 12.654967 45 H 7.105262 9.559140 13.052331 7.064759 6.114953 11 12 13 14 15 11 N 0.000000 12 N 2.323733 0.000000 13 C 18.066895 16.620466 0.000000 14 C 19.452110 17.930649 1.546204 0.000000 15 C 17.279920 15.801169 1.536862 2.548925 0.000000 16 C 20.312521 18.839800 2.508618 1.531172 3.883688 17 N 19.383939 17.730184 2.469237 1.458177 2.981022 18 C 15.889408 14.487529 2.551297 3.911874 1.511059 19 O 20.654056 19.130676 3.382712 2.435732 4.758966 20 O 20.760024 19.401245 3.012484 2.397436 4.365460 21 O 15.509297 14.204290 3.559047 4.873964 2.429049 22 O 15.167027 13.729419 2.902711 4.319317 2.382231 23 H 4.727932 4.651018 14.061139 15.523540 13.452657 24 H 4.887714 4.822656 14.670003 16.099057 14.197026 25 H 6.308058 5.259876 11.969238 13.375605 11.363912 26 H 6.397879 5.357366 12.691317 14.048791 12.243350 27 H 4.114749 2.979947 14.818465 16.154981 14.215953 28 H 3.954510 2.715831 14.183548 15.548823 13.439933 29 H 7.269533 6.953094 12.159963 13.648685 11.737033 30 H 8.368855 8.199149 12.846518 14.288561 12.685179 31 H 7.972950 7.482456 12.877342 14.258568 12.699240 32 H 9.711989 8.655629 8.855079 10.304075 8.464519 33 H 1.014355 3.193335 18.311906 19.727325 17.575359 34 H 1.015681 2.509367 18.811095 20.170812 18.020170 35 H 2.461319 1.013932 17.065302 18.363716 16.173828 36 H 3.219814 1.011944 15.687904 16.980065 14.870877 37 H 18.257779 16.925125 1.095531 2.167936 2.176300 38 H 17.550301 16.078903 1.096397 2.165346 2.166236 39 H 19.990364 18.495047 2.157783 1.096998 2.749960 40 H 17.848038 16.410418 2.183637 2.835239 1.093666 41 H 17.258765 15.665084 2.150149 2.725426 1.096307 42 H 20.323635 18.637136 3.350894 2.039951 3.832811 43 H 19.201096 17.524043 2.791446 2.025286 3.509991 44 H 21.320080 19.983281 3.840200 3.229051 5.265746 45 H 14.293212 12.918921 3.797346 5.258373 3.205707 16 17 18 19 20 16 C 0.000000 17 N 2.488441 0.000000 18 C 5.059704 4.348527 0.000000 19 O 1.211726 2.826173 5.880216 0.000000 20 O 1.353972 3.664560 5.411334 2.254729 0.000000 21 O 6.025706 5.396370 1.211018 6.938363 6.198514 22 O 5.263620 4.594181 1.360708 5.859778 5.759347 23 H 16.238354 15.663350 12.007880 16.610807 16.552066 24 H 16.706351 16.193737 12.804357 16.963220 17.068936 25 H 14.121595 13.400246 9.983806 14.436487 14.556967 26 H 14.671469 14.018091 10.938496 14.853042 15.162242 27 H 16.891986 16.031180 12.902028 17.097738 17.427585 28 H 16.397058 15.462104 12.079624 16.716038 16.890019 29 H 14.219996 13.925512 10.301108 14.581510 14.446734 30 H 14.636984 14.597034 11.343305 14.855376 14.846110 31 H 14.639083 14.409936 11.414333 14.765644 14.991137 32 H 10.914847 10.505470 7.099016 11.249948 11.263271 33 H 20.537920 19.722884 16.158892 20.884100 20.935418 34 H 21.038171 20.049132 16.654578 21.348231 21.527148 35 H 19.330937 18.146140 14.866057 19.657788 19.893755 36 H 17.895098 16.754620 13.578653 18.174471 18.482173 37 H 2.670617 3.405265 2.836670 3.673447 2.654069 38 H 2.766832 2.709400 2.765943 3.299274 3.460648 39 H 2.134557 2.085566 4.185719 3.176241 2.540824 40 H 4.198393 3.408242 2.109142 5.217972 4.469051 41 H 4.167853 2.574546 2.131634 4.866080 4.916510 42 H 2.766075 1.018781 5.266154 2.969680 3.898892 43 H 2.573600 1.020580 4.688504 2.504874 3.891174 44 H 1.881026 4.355196 6.246919 2.291111 0.976522 45 H 6.162181 5.567376 1.876680 6.763824 6.565582 21 22 23 24 25 21 O 0.000000 22 O 2.250613 0.000000 23 H 11.654259 11.228963 0.000000 24 H 12.592627 11.884316 1.757820 0.000000 25 H 9.777164 9.107935 2.508094 3.072725 0.000000 26 H 10.890387 9.913943 3.077849 2.536743 1.762213 27 H 12.760203 11.970512 3.059290 2.501898 3.142503 28 H 11.803488 11.287624 2.505143 3.064441 2.565925 29 H 10.022825 9.457000 2.559846 3.033921 2.516845 30 H 11.244448 10.347289 4.123188 3.526358 4.176314 31 H 11.429609 10.320259 4.155617 3.156327 3.696650 32 H 7.029943 6.122799 5.380034 5.829140 3.441534 33 H 15.766294 15.424231 4.564598 4.623300 6.456291 34 H 16.306567 15.910932 5.636957 5.621142 7.070104 35 H 14.532390 14.177144 5.335820 5.706426 5.971892 36 H 13.330906 12.805002 4.402713 4.628740 4.549181 37 H 3.608125 3.276116 14.108642 14.742906 12.134352 38 H 3.905244 2.566264 13.527515 14.027719 11.380861 39 H 4.949819 4.884429 16.085664 16.753555 13.990589 40 H 2.545113 3.286513 14.055115 14.895046 12.046482 41 H 3.070982 2.695826 13.610446 14.320850 11.420952 42 H 6.252218 5.594314 16.654721 17.186172 14.378636 43 H 5.831291 4.637830 15.470607 15.895150 13.166508 44 H 7.054033 6.472280 17.050157 17.493941 15.071548 45 H 2.268297 0.975826 10.309913 11.013093 8.242856 26 27 28 29 30 26 H 0.000000 27 H 2.543668 0.000000 28 H 3.066466 1.768043 0.000000 29 H 3.054394 4.712655 4.408856 0.000000 30 H 3.657156 5.526719 5.917138 2.328915 0.000000 31 H 2.576409 4.585673 5.313507 2.917404 1.618218 32 H 4.135475 6.408618 5.974719 3.455396 4.471433 33 H 6.478136 4.369184 4.338477 7.066637 8.017254 34 H 7.020704 4.593104 4.642996 8.148991 9.136761 35 H 6.251407 3.958241 3.422473 7.682750 9.068953 36 H 4.705942 2.534779 2.107084 6.490477 7.806355 37 H 12.884968 15.069510 14.417843 12.104806 12.746537 38 H 11.982984 14.162284 13.634661 11.592317 12.152175 39 H 14.763406 16.822418 16.124700 14.245607 14.992060 40 H 13.024878 14.939564 14.069872 12.380246 13.427556 41 H 12.259482 14.151565 13.399074 12.016116 12.991586 42 H 14.991143 16.978111 16.406749 14.938183 15.608126 43 H 13.663899 15.719443 15.257056 13.701650 14.241351 44 H 15.594183 17.914005 17.449584 14.877163 15.136896 45 H 9.118436 11.165538 10.440370 8.543682 9.521800 31 32 33 34 35 31 H 0.000000 32 H 4.436241 0.000000 33 H 7.751828 9.785376 0.000000 34 H 8.628614 10.502911 1.675644 0.000000 35 H 8.418568 9.318195 3.450127 2.520169 0.000000 36 H 7.012783 7.868474 4.001594 3.504860 1.679291 37 H 12.909275 8.917010 18.449124 19.039230 17.382910 38 H 12.107631 8.235633 17.787444 18.274792 16.570727 39 H 15.025089 10.954389 20.271971 20.725508 18.885640 40 H 13.515915 9.207258 18.145902 18.605539 16.736357 41 H 12.874782 8.680015 17.609747 17.955327 16.020039 42 H 15.404475 11.515309 20.680234 20.976747 19.036957 43 H 13.986349 10.260188 19.531713 19.845798 17.983468 44 H 15.288496 11.731398 21.469161 22.085718 20.509679 45 H 9.545530 5.262300 14.530269 15.057573 13.368798 36 37 38 39 40 36 H 0.000000 37 H 16.019084 0.000000 38 H 15.138310 1.764964 0.000000 39 H 17.554063 2.506132 3.059230 0.000000 40 H 15.496513 2.516735 3.080739 2.590333 0.000000 41 H 14.711494 3.064916 2.514328 3.016500 1.770674 42 H 17.656386 4.177032 3.678263 2.311759 4.062994 43 H 16.541780 3.727262 2.623779 2.913651 4.150132 44 H 19.067593 3.457264 4.106711 3.458742 5.428931 45 H 12.013208 4.014432 3.469151 5.776770 3.975157 41 42 43 44 45 41 H 0.000000 42 H 3.401110 0.000000 43 H 3.081528 1.619696 0.000000 44 H 5.791296 4.516038 4.419147 0.000000 45 H 3.552584 6.564392 5.602197 7.255552 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.643915 0.641674 -0.287014 2 6 0 5.199484 0.836006 0.183750 3 6 0 7.371980 -0.468926 0.476844 4 6 0 4.479459 1.996564 -0.541388 5 7 0 8.731923 -0.605986 -0.014838 6 6 0 2.997476 1.991397 -0.160374 7 7 0 5.126704 3.271237 -0.250921 8 6 0 9.410444 -1.643110 0.303865 9 8 0 2.466170 2.785446 0.586260 10 8 0 2.317162 0.968836 -0.737471 11 7 0 10.666966 -1.864531 -0.277688 12 7 0 9.061501 -2.650091 1.207275 13 6 0 -7.339225 -0.384979 -0.250582 14 6 0 -8.736777 -0.648889 0.356003 15 6 0 -6.609532 -1.697295 -0.578178 16 6 0 -9.468666 0.684215 0.533935 17 7 0 -8.619918 -1.396780 1.602310 18 6 0 -5.197976 -1.497527 -1.079079 19 8 0 -9.667914 1.227900 1.598353 20 8 0 -9.859879 1.216051 -0.648158 21 8 0 -4.734515 -1.952724 -2.101118 22 8 0 -4.457977 -0.736572 -0.227682 23 1 0 6.656590 0.394850 -1.357234 24 1 0 7.198674 1.577889 -0.175500 25 1 0 4.622961 -0.084962 0.030090 26 1 0 5.180219 1.042296 1.264655 27 1 0 7.368128 -0.222588 1.553391 28 1 0 6.793431 -1.409253 0.375459 29 1 0 4.541695 1.812723 -1.621182 30 1 0 4.721855 3.998809 -0.838611 31 1 0 4.888151 3.540004 0.704267 32 1 0 1.399472 1.036934 -0.411079 33 1 0 10.952308 -1.046657 -0.805492 34 1 0 11.379057 -2.136662 0.393491 35 1 0 9.382980 -3.574244 0.941474 36 1 0 8.087161 -2.652154 1.480567 37 1 0 -7.449567 0.226297 -1.152999 38 1 0 -6.746098 0.196064 0.465431 39 1 0 -9.313738 -1.248462 -0.358864 40 1 0 -7.144639 -2.264507 -1.345013 41 1 0 -6.575336 -2.308858 0.331058 42 1 0 -9.540036 -1.724456 1.892014 43 1 0 -8.322889 -0.752354 2.335845 44 1 0 -10.286340 2.069705 -0.440790 45 1 0 -3.572137 -0.673636 -0.632112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4431901 0.0296064 0.0285400 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1527.2906319188 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14253685 A.U. after 9 cycles Convg = 0.7670D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000489929 RMS 0.000055816 Step number 29 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00124 0.00138 0.00228 0.00235 Eigenvalues --- 0.00235 0.00269 0.00339 0.00367 0.00418 Eigenvalues --- 0.00590 0.01155 0.01440 0.01707 0.01797 Eigenvalues --- 0.02060 0.02656 0.02744 0.02952 0.03219 Eigenvalues --- 0.03417 0.03512 0.03601 0.03637 0.03737 Eigenvalues --- 0.03797 0.03900 0.04001 0.04240 0.04564 Eigenvalues --- 0.04575 0.04628 0.04668 0.04705 0.04741 Eigenvalues --- 0.04770 0.04856 0.05091 0.05324 0.05464 Eigenvalues --- 0.05772 0.06018 0.06311 0.06583 0.06694 Eigenvalues --- 0.08091 0.08298 0.08335 0.09754 0.11479 Eigenvalues --- 0.12040 0.12203 0.12251 0.13063 0.13514 Eigenvalues --- 0.14101 0.14407 0.15791 0.15946 0.15980 Eigenvalues --- 0.16003 0.16024 0.16051 0.16129 0.16150 Eigenvalues --- 0.16456 0.16882 0.17329 0.17802 0.19055 Eigenvalues --- 0.19214 0.19596 0.21743 0.21931 0.22082 Eigenvalues --- 0.22247 0.23099 0.24362 0.24875 0.24937 Eigenvalues --- 0.25054 0.25255 0.25631 0.26433 0.27271 Eigenvalues --- 0.27421 0.27516 0.27639 0.27875 0.28095 Eigenvalues --- 0.29521 0.34238 0.34249 0.34287 0.34296 Eigenvalues --- 0.34330 0.34370 0.34391 0.34399 0.34419 Eigenvalues --- 0.34448 0.34457 0.34516 0.35242 0.35830 Eigenvalues --- 0.37069 0.37647 0.38049 0.43988 0.44001 Eigenvalues --- 0.44015 0.44298 0.46622 0.49335 0.54890 Eigenvalues --- 0.60503 0.61107 0.61208 0.63081 0.65817 Eigenvalues --- 0.72338 0.76679 0.78698 0.80135 0.90920 Eigenvalues --- 0.92666 0.93908 0.95220 1.045131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.415 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.26075 -1.00855 -1.02237 0.67381 0.05647 DIIS coeff's: 0.34524 -0.22969 -0.39126 0.46169 -0.02728 DIIS coeff's: -0.25181 0.12952 -0.01208 0.01851 -0.01449 DIIS coeff's: 0.01504 -0.00080 -0.00093 0.00187 -0.00364 Cosine: 0.671 > 0.500 Length: 3.548 GDIIS step was calculated using 20 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.02355554 RMS(Int)= 0.00003282 Iteration 2 RMS(Cart)= 0.00006077 RMS(Int)= 0.00002018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89428 -0.00002 -0.00000 -0.00002 -0.00002 2.89426 R2 2.89504 0.00001 -0.00010 0.00004 -0.00006 2.89498 R3 2.07565 0.00000 0.00005 -0.00002 0.00003 2.07568 R4 2.06724 0.00000 0.00001 0.00001 0.00002 2.06725 R5 2.92215 0.00004 0.00026 -0.00009 0.00017 2.92232 R6 2.07369 -0.00001 -0.00013 -0.00002 -0.00015 2.07353 R7 2.07980 0.00000 0.00007 -0.00004 0.00003 2.07983 R8 2.74497 -0.00000 0.00047 -0.00018 0.00029 2.74527 R9 2.08697 0.00001 -0.00009 -0.00000 -0.00009 2.08688 R10 2.09514 0.00002 -0.00011 0.00006 -0.00005 2.09508 R11 2.89163 -0.00003 0.00058 -0.00007 0.00051 2.89215 R12 2.75673 -0.00006 -0.00075 0.00019 -0.00056 2.75617 R13 2.07322 -0.00000 0.00013 -0.00001 0.00011 2.07333 R14 2.41825 0.00018 0.00002 0.00004 0.00006 2.41831 R15 2.29138 -0.00010 -0.00003 -0.00002 -0.00005 2.29133 R16 2.56439 -0.00005 -0.00037 0.00007 -0.00030 2.56409 R17 1.92589 -0.00001 -0.00005 -0.00003 -0.00008 1.92581 R18 1.92856 -0.00000 -0.00004 -0.00002 -0.00006 1.92850 R19 2.64972 -0.00049 -0.00040 -0.00002 -0.00042 2.64929 R20 2.64016 -0.00004 0.00045 -0.00025 0.00020 2.64036 R21 1.84510 -0.00025 -0.00002 -0.00008 -0.00009 1.84500 R22 11.55559 0.00006 0.08614 0.02648 0.11261 11.66820 R23 1.91685 0.00005 0.00018 -0.00004 0.00014 1.91699 R24 1.91936 0.00007 0.00039 -0.00016 0.00023 1.91959 R25 1.91605 -0.00011 -0.00025 0.00003 -0.00022 1.91584 R26 1.91230 -0.00010 -0.00025 0.00004 -0.00021 1.91209 R27 2.92190 0.00002 -0.00007 0.00006 -0.00000 2.92190 R28 2.90425 0.00001 0.00024 -0.00005 0.00019 2.90444 R29 2.07025 -0.00001 0.00006 -0.00000 0.00005 2.07031 R30 2.07189 0.00000 0.00004 -0.00005 -0.00001 2.07188 R31 2.89350 -0.00006 0.00049 -0.00025 0.00023 2.89373 R32 2.75556 -0.00004 -0.00040 0.00005 -0.00035 2.75520 R33 2.07303 0.00001 -0.00007 -0.00003 -0.00011 2.07292 R34 2.85549 -0.00001 -0.00012 0.00000 -0.00012 2.85537 R35 2.06673 0.00001 0.00004 -0.00005 -0.00001 2.06672 R36 2.07172 -0.00001 -0.00010 0.00005 -0.00005 2.07167 R37 2.28983 -0.00010 0.00005 -0.00008 -0.00004 2.28980 R38 2.55864 0.00033 -0.00018 0.00020 0.00001 2.55865 R39 1.92522 -0.00002 -0.00010 0.00004 -0.00006 1.92516 R40 1.92862 -0.00001 -0.00009 0.00005 -0.00003 1.92858 R41 2.28849 -0.00012 0.00002 -0.00003 -0.00001 2.28848 R42 2.57136 0.00006 -0.00002 0.00007 0.00005 2.57141 R43 1.84536 -0.00017 -0.00014 0.00001 -0.00014 1.84522 R44 11.57041 0.00003 0.08340 0.02559 0.10900 11.67941 R45 1.84404 -0.00019 0.00012 -0.00010 0.00002 1.84407 A1 1.96809 0.00001 0.00012 0.00001 0.00013 1.96822 A2 1.91653 0.00001 -0.00010 0.00011 0.00000 1.91653 A3 1.91595 -0.00001 -0.00004 -0.00011 -0.00015 1.91580 A4 1.89381 -0.00001 0.00003 -0.00013 -0.00010 1.89372 A5 1.90560 0.00001 -0.00004 0.00009 0.00005 1.90565 A6 1.86063 0.00000 0.00003 0.00003 0.00006 1.86069 A7 1.97167 -0.00001 -0.00023 -0.00005 -0.00028 1.97140 A8 1.92405 0.00000 0.00022 -0.00007 0.00016 1.92421 A9 1.92002 0.00001 -0.00026 0.00009 -0.00017 1.91985 A10 1.89609 0.00000 0.00009 0.00008 0.00017 1.89626 A11 1.88781 -0.00000 0.00015 -0.00015 0.00001 1.88781 A12 1.86047 -0.00000 0.00004 0.00010 0.00014 1.86060 A13 1.92257 0.00004 -0.00007 0.00005 -0.00002 1.92255 A14 1.89936 -0.00001 0.00023 -0.00008 0.00014 1.89950 A15 1.89785 -0.00001 0.00005 0.00004 0.00009 1.89794 A16 1.93293 -0.00002 -0.00043 -0.00003 -0.00046 1.93247 A17 1.95797 -0.00000 0.00007 0.00006 0.00014 1.95810 A18 1.85095 0.00000 0.00018 -0.00005 0.00012 1.85107 A19 1.90886 -0.00000 0.00057 0.00047 0.00104 1.90990 A20 1.93459 -0.00000 0.00036 -0.00009 0.00027 1.93486 A21 1.88532 0.00000 -0.00030 0.00001 -0.00029 1.88503 A22 1.96392 0.00000 -0.00000 0.00000 -0.00000 1.96392 A23 1.87491 -0.00000 -0.00061 -0.00037 -0.00098 1.87393 A24 1.89360 0.00000 -0.00008 -0.00003 -0.00011 1.89349 A25 2.08126 -0.00002 0.00008 -0.00006 0.00003 2.08129 A26 2.18399 0.00005 0.00018 -0.00010 0.00008 2.18407 A27 1.96296 -0.00002 -0.00022 0.00018 -0.00004 1.96293 A28 2.13608 -0.00003 0.00006 -0.00009 -0.00003 2.13604 A29 1.90999 0.00002 0.00051 -0.00036 0.00016 1.91015 A30 1.88890 0.00002 0.00074 -0.00023 0.00050 1.88940 A31 1.83263 -0.00000 -0.00029 0.00024 -0.00005 1.83258 A32 2.09421 0.00002 0.00028 -0.00009 0.00019 2.09440 A33 2.23034 -0.00003 0.00001 -0.00013 -0.00012 2.23022 A34 1.95864 0.00001 -0.00029 0.00022 -0.00007 1.95856 A35 1.85092 0.00000 0.00025 0.00003 0.00029 1.85122 A36 2.31570 -0.00005 -0.00178 -0.00060 -0.00239 2.31331 A37 0.46854 -0.00005 -0.00182 -0.00057 -0.00241 0.46613 A38 1.91832 0.00002 -0.00028 0.00004 -0.00023 1.91809 A39 1.97850 -0.00000 -0.00038 0.00014 -0.00023 1.97828 A40 1.94191 -0.00004 -0.00092 0.00006 -0.00084 1.94107 A41 1.99132 0.00001 -0.00018 0.00027 -0.00003 1.99129 A42 2.00048 0.00003 0.00058 0.00003 0.00049 2.00097 A43 1.95435 0.00003 0.00061 0.00024 0.00066 1.95501 A44 1.94661 -0.00002 0.00009 0.00002 0.00011 1.94672 A45 1.90430 0.00001 -0.00008 0.00000 -0.00008 1.90422 A46 1.89993 0.00001 0.00018 -0.00010 0.00008 1.90001 A47 1.92696 -0.00000 -0.00014 -0.00008 -0.00022 1.92674 A48 1.91227 0.00001 0.00000 0.00009 0.00009 1.91236 A49 1.87206 -0.00001 -0.00005 0.00007 0.00002 1.87208 A50 1.90607 -0.00002 -0.00106 -0.00002 -0.00108 1.90498 A51 1.92881 0.00002 0.00018 -0.00016 0.00002 1.92882 A52 1.88917 0.00001 0.00019 -0.00002 0.00017 1.88934 A53 1.96658 0.00000 -0.00004 0.00010 0.00006 1.96664 A54 1.87568 -0.00001 0.00037 0.00009 0.00046 1.87614 A55 1.89525 0.00000 0.00040 0.00002 0.00041 1.89567 A56 1.98373 0.00003 -0.00052 0.00025 -0.00027 1.98347 A57 1.93907 -0.00001 -0.00020 0.00004 -0.00015 1.93892 A58 1.89058 -0.00000 0.00011 -0.00006 0.00005 1.89062 A59 1.86837 -0.00000 0.00034 -0.00022 0.00012 1.86849 A60 1.89604 -0.00001 0.00041 -0.00019 0.00022 1.89625 A61 1.88332 -0.00000 -0.00012 0.00018 0.00006 1.88338 A62 2.17891 0.00009 -0.00015 0.00011 -0.00006 2.17886 A63 1.95912 -0.00002 0.00006 -0.00009 -0.00003 1.95909 A64 2.14500 -0.00007 0.00010 -0.00002 0.00007 2.14507 A65 1.91307 0.00002 0.00059 -0.00021 0.00038 1.91345 A66 1.88997 0.00003 0.00026 -0.00014 0.00012 1.89009 A67 1.83544 -0.00000 0.00049 0.00002 0.00051 1.83594 A68 2.19885 0.00006 0.00001 0.00013 0.00014 2.19899 A69 1.95470 -0.00003 0.00000 -0.00007 -0.00007 1.95463 A70 2.12956 -0.00003 -0.00000 -0.00007 -0.00007 2.12949 A71 1.85893 -0.00007 0.00001 -0.00006 -0.00006 1.85887 A72 2.29630 0.00002 0.00077 0.00044 0.00121 2.29750 A73 1.84464 -0.00001 -0.00036 0.00014 -0.00021 1.84442 A74 0.45208 0.00003 0.00113 0.00033 0.00144 0.45353 A75 2.66588 0.00006 0.00203 0.00071 0.00270 2.66858 A76 2.68771 -0.00004 -0.00195 -0.00049 -0.00246 2.68525 D1 3.09799 0.00000 -0.00071 -0.00018 -0.00089 3.09710 D2 -1.06024 -0.00000 -0.00060 -0.00015 -0.00075 -1.06099 D3 0.98659 0.00000 -0.00057 -0.00002 -0.00059 0.98600 D4 -1.07102 -0.00000 -0.00067 -0.00025 -0.00092 -1.07194 D5 1.05393 -0.00000 -0.00055 -0.00023 -0.00078 1.05315 D6 3.10077 0.00000 -0.00052 -0.00010 -0.00062 3.10014 D7 0.96913 -0.00000 -0.00071 -0.00022 -0.00093 0.96820 D8 3.09408 -0.00000 -0.00059 -0.00020 -0.00079 3.09329 D9 -1.14227 -0.00000 -0.00057 -0.00007 -0.00063 -1.14290 D10 3.14007 0.00001 -0.00077 0.00114 0.00036 3.14043 D11 -1.02097 0.00000 -0.00121 0.00108 -0.00012 -1.02109 D12 0.98784 -0.00000 -0.00086 0.00100 0.00014 0.98798 D13 1.01302 0.00001 -0.00074 0.00109 0.00034 1.01336 D14 3.13517 -0.00000 -0.00118 0.00103 -0.00015 3.13502 D15 -1.13922 -0.00001 -0.00083 0.00095 0.00012 -1.13910 D16 -1.00843 0.00001 -0.00078 0.00107 0.00030 -1.00813 D17 1.11372 -0.00000 -0.00121 0.00102 -0.00019 1.11353 D18 3.12252 -0.00001 -0.00086 0.00093 0.00008 3.12260 D19 3.00126 -0.00000 -0.00155 0.00039 -0.00116 3.00010 D20 -1.10662 -0.00000 -0.00090 0.00065 -0.00024 -1.10686 D21 0.96576 0.00000 -0.00097 0.00057 -0.00040 0.96537 D22 0.86064 -0.00000 -0.00174 0.00045 -0.00130 0.85934 D23 3.03595 -0.00000 -0.00109 0.00071 -0.00038 3.03557 D24 -1.17486 0.00000 -0.00117 0.00063 -0.00054 -1.17539 D25 -1.15233 -0.00000 -0.00192 0.00037 -0.00155 -1.15388 D26 1.02298 -0.00000 -0.00127 0.00064 -0.00063 1.02234 D27 3.09536 0.00000 -0.00134 0.00055 -0.00079 3.09457 D28 -2.90023 0.00001 0.00287 0.00052 0.00339 -2.89684 D29 1.28090 0.00000 0.00292 0.00061 0.00352 1.28442 D30 -0.78349 0.00002 0.00293 0.00065 0.00358 -0.77990 D31 1.85442 -0.00000 0.01180 0.00115 0.01295 1.86736 D32 -1.26862 0.00001 0.01080 0.00178 0.01258 -1.25604 D33 -0.30369 0.00000 0.01091 0.00093 0.01184 -0.29185 D34 2.85646 0.00002 0.00991 0.00156 0.01147 2.86793 D35 -2.38669 -0.00000 0.01142 0.00120 0.01262 -2.37407 D36 0.77347 0.00001 0.01041 0.00183 0.01224 0.78571 D37 3.00253 -0.00002 -0.00462 -0.00021 -0.00483 2.99770 D38 -1.29268 -0.00000 -0.00431 -0.00024 -0.00455 -1.29723 D39 -1.13692 -0.00002 -0.00361 0.00033 -0.00328 -1.14020 D40 0.85105 -0.00000 -0.00330 0.00030 -0.00299 0.84805 D41 0.93516 -0.00002 -0.00442 -0.00015 -0.00457 0.93059 D42 2.92313 -0.00000 -0.00411 -0.00018 -0.00428 2.91885 D43 3.01926 -0.00002 -0.00048 -0.00028 -0.00076 3.01850 D44 -0.12576 -0.00002 -0.00075 -0.00023 -0.00099 -0.12675 D45 3.10976 -0.00002 0.00260 -0.00037 0.00224 3.11201 D46 -3.10422 -0.00002 0.00438 0.00011 0.00448 -3.09974 D47 -0.01386 -0.00000 0.00162 0.00024 0.00188 -0.01197 D48 0.05535 -0.00000 0.00341 0.00072 0.00412 0.05947 D49 0.15852 -0.00006 -0.00167 -0.00110 -0.00276 0.15576 D50 2.34388 -0.00010 -0.00334 -0.00088 -0.00423 2.33965 D51 -2.98015 -0.00006 -0.00143 -0.00115 -0.00257 -2.98272 D52 -0.79479 -0.00010 -0.00310 -0.00093 -0.00403 -0.79883 D53 2.53173 0.00007 0.00191 0.00056 0.00253 2.53426 D54 0.24563 -0.00001 0.00124 -0.00010 0.00108 0.24671 D55 -0.61307 0.00008 0.00165 0.00060 0.00231 -0.61075 D56 -2.89916 -0.00001 0.00098 -0.00005 0.00087 -2.89830 D57 3.08243 -0.00001 -0.00132 -0.00084 -0.00219 3.08024 D58 0.05365 0.00000 0.00218 0.00014 0.00228 0.05593 D59 -0.50682 -0.00000 -0.01903 -0.00212 -0.02114 -0.52796 D60 -0.35912 0.00001 -0.01469 -0.00092 -0.01562 -0.37474 D61 -3.04584 0.00002 -0.00053 0.00037 -0.00017 -3.04601 D62 1.06459 0.00001 0.00014 0.00037 0.00050 1.06509 D63 -1.00880 -0.00000 -0.00057 0.00045 -0.00012 -1.00891 D64 -0.91244 0.00000 -0.00071 0.00028 -0.00042 -0.91286 D65 -3.08519 0.00000 -0.00004 0.00028 0.00024 -3.08495 D66 1.12461 -0.00001 -0.00074 0.00037 -0.00037 1.12423 D67 1.12532 0.00001 -0.00072 0.00032 -0.00040 1.12492 D68 -1.04744 0.00001 -0.00005 0.00032 0.00027 -1.04717 D69 -3.12082 -0.00001 -0.00075 0.00040 -0.00035 -3.12117 D70 -3.06716 -0.00000 -0.00056 0.00035 -0.00021 -3.06737 D71 1.10751 -0.00001 -0.00050 0.00043 -0.00007 1.10745 D72 -0.95818 0.00000 -0.00030 0.00023 -0.00007 -0.95826 D73 1.09572 -0.00000 -0.00042 0.00039 -0.00003 1.09569 D74 -1.01279 -0.00001 -0.00036 0.00047 0.00011 -1.01268 D75 -3.07849 0.00001 -0.00017 0.00027 0.00010 -3.07838 D76 -0.96235 0.00001 -0.00027 0.00030 0.00002 -0.96232 D77 -3.07086 -0.00000 -0.00021 0.00038 0.00017 -3.07069 D78 1.14663 0.00001 -0.00001 0.00017 0.00016 1.14678 D79 -1.87031 0.00002 0.00833 0.00103 0.00937 -1.86094 D80 1.25316 -0.00003 0.00735 0.00098 0.00832 1.26149 D81 0.28015 0.00003 0.00776 0.00088 0.00864 0.28879 D82 -2.87956 -0.00002 0.00678 0.00082 0.00760 -2.87196 D83 2.36729 0.00003 0.00847 0.00102 0.00949 2.37678 D84 -0.79242 -0.00002 0.00749 0.00096 0.00845 -0.78398 D85 -2.94441 -0.00000 -0.00110 0.00028 -0.00082 -2.94523 D86 1.34532 -0.00002 -0.00213 0.00045 -0.00168 1.34364 D87 1.20103 0.00001 0.00017 0.00036 0.00053 1.20156 D88 -0.79242 -0.00001 -0.00086 0.00052 -0.00033 -0.79275 D89 -0.87473 0.00002 -0.00052 0.00017 -0.00035 -0.87508 D90 -2.86818 -0.00000 -0.00155 0.00034 -0.00121 -2.86939 D91 -2.21780 -0.00002 0.00225 -0.00039 0.00186 -2.21594 D92 0.93693 -0.00001 0.00192 -0.00018 0.00173 0.93866 D93 -0.07005 -0.00002 0.00192 -0.00034 0.00158 -0.06847 D94 3.08468 -0.00001 0.00158 -0.00013 0.00145 3.08614 D95 1.95948 -0.00003 0.00216 -0.00034 0.00182 1.96130 D96 -1.16898 -0.00002 0.00183 -0.00013 0.00169 -1.16728 D97 -3.10922 0.00004 0.00238 -0.00005 0.00232 -3.10690 D98 0.01466 -0.00000 0.00140 -0.00010 0.00130 0.01596 D99 3.11064 -0.00005 -0.00059 -0.00092 -0.00153 3.10912 D100 3.13337 -0.00004 -0.00052 -0.00038 -0.00088 3.13249 D101 -0.01841 -0.00005 -0.00091 -0.00073 -0.00165 -0.02006 D102 0.00432 -0.00004 -0.00084 -0.00019 -0.00101 0.00331 D103 -0.30468 0.00001 -0.01527 0.00000 -0.01525 -0.31993 D104 -0.35478 -0.00001 -0.01533 -0.00115 -0.01652 -0.37130 D105 -3.04469 -0.00001 0.00156 0.00079 0.00232 -3.04238 D106 0.05797 -0.00002 0.00155 -0.00009 0.00138 0.05935 Item Value Threshold Converged? Maximum Force 0.000490 0.002500 YES RMS Force 0.000056 0.001667 YES Maximum Displacement 0.071957 0.010000 NO RMS Displacement 0.023571 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531577 0.000000 3 C 1.531958 2.551250 0.000000 4 C 2.566016 1.546428 3.934679 0.000000 5 N 2.447636 3.820760 1.452732 5.013271 0.000000 6 C 3.890990 2.511636 5.060516 1.530459 6.298014 7 N 3.036131 2.474857 4.422368 1.458502 5.299308 8 C 3.636101 4.887988 2.358985 6.186446 1.279713 9 O 4.781083 3.387885 5.895848 2.438973 7.156445 10 O 4.357747 3.022888 5.387188 2.402200 6.639281 11 N 4.739385 6.115188 3.657052 7.297423 2.323192 12 N 4.348607 5.302352 2.854163 6.755797 2.404331 13 C 14.076786 12.660686 14.783740 12.117191 16.129763 14 C 15.503185 14.070596 16.163665 13.564903 17.527104 15 C 13.519402 12.158819 14.132017 11.746516 15.448585 16 C 16.185214 14.724050 16.929855 14.104665 18.305260 17 N 15.568096 14.123314 16.110163 13.755483 17.497483 18 C 12.118847 10.788871 12.765995 10.362100 14.058382 19 O 16.471293 14.979552 17.199364 14.371473 18.600634 20 O 16.578949 15.147138 17.409384 14.424252 18.751887 21 O 11.872265 10.627823 12.528050 10.205150 13.756438 22 O 11.243772 9.849375 11.908876 9.409128 13.247934 23 H 1.098403 2.166201 2.149734 2.823481 2.666710 24 H 1.093943 2.162343 2.155248 2.774687 2.673152 25 H 2.170945 1.097267 2.811979 2.163461 4.142776 26 H 2.170267 1.100599 2.776085 2.159605 4.119095 27 H 2.158404 2.775078 1.104331 4.201985 2.113129 28 H 2.160464 2.760426 1.108671 4.218821 2.134530 29 H 2.750843 2.155004 4.197082 1.097158 5.097417 30 H 3.905646 3.357869 5.356763 2.038465 6.158713 31 H 3.534137 2.773836 4.725103 2.025133 5.702832 32 H 5.258284 3.848640 6.219670 3.228893 7.521864 33 H 4.655537 6.132665 3.846372 7.156189 2.397400 34 H 5.531113 6.859970 4.340520 8.095907 3.083880 35 H 5.175382 6.126231 3.729427 7.568205 3.186128 36 H 4.007109 4.710718 2.507732 6.222297 2.615617 37 H 14.182998 12.789712 14.982118 12.133294 16.299219 38 H 13.472206 12.019232 14.185471 11.469324 15.558813 39 H 16.126413 14.728269 16.780558 14.228965 18.117288 40 H 14.190888 12.877455 14.799403 12.465893 16.078710 41 H 13.615142 12.244445 14.124718 11.952617 15.462073 42 H 16.553544 15.110193 17.069162 14.762291 18.457527 43 H 15.308202 13.833834 15.854926 13.458308 17.264962 44 H 17.047118 15.602266 17.917061 14.824506 19.265369 45 H 10.363686 8.994887 11.057985 8.541965 12.376428 6 7 8 9 10 6 C 0.000000 7 N 2.485904 0.000000 8 C 7.386845 6.542789 0.000000 9 O 1.212519 2.829673 8.248607 0.000000 10 O 1.356860 3.666091 7.623280 2.252490 0.000000 11 N 8.585428 7.554184 1.401946 9.473054 8.822842 12 N 7.759224 7.257826 1.397216 8.578794 7.888115 13 C 10.662603 13.047370 16.859237 10.390771 9.822199 14 C 12.094112 14.475403 18.226917 11.771802 11.283250 15 C 10.355845 12.805671 16.100391 10.241721 9.377074 16 C 12.606132 14.896574 19.072148 12.166936 11.913484 17 N 12.283493 14.689295 18.129385 11.945367 11.487168 18 C 9.011187 11.460265 14.731843 8.987906 7.977129 19 O 12.851409 15.090854 19.374254 12.314020 12.257923 20 O 12.951138 15.194839 19.562469 12.542175 12.245792 21 O 8.950229 11.369409 14.412402 9.078114 7.814593 22 O 7.995618 10.445514 13.961450 7.863868 7.063627 23 H 4.168068 3.441291 3.806168 5.203584 4.417909 24 H 4.221752 2.676510 3.936930 4.946789 4.947727 25 H 2.644836 3.405359 5.042141 3.640065 2.640440 26 H 2.776277 2.695842 5.102183 3.306778 3.487254 27 H 5.192360 4.525676 2.785103 5.841980 5.665396 28 H 5.126273 5.007816 2.627622 6.038933 5.182265 29 H 2.132735 2.084681 6.272044 3.179050 2.541699 30 H 2.733399 1.019097 7.421747 2.928194 3.875335 31 H 2.591521 1.020520 6.894671 2.538857 3.909969 32 H 1.878183 4.349418 8.473556 2.278169 0.976333 33 H 8.539318 7.271732 1.990627 9.419119 8.861530 34 H 9.359708 8.290607 2.031266 10.190255 9.638660 35 H 8.543557 8.148898 2.033846 9.412776 8.558006 36 H 7.084170 6.845503 2.038422 7.882625 7.154559 37 H 10.697328 13.028132 17.079982 10.437041 9.864475 38 H 9.982125 12.340557 16.312085 9.621688 9.232439 39 H 12.788206 15.188248 18.795061 12.539290 11.906175 40 H 11.119298 13.564128 16.707168 11.079052 10.077876 41 H 10.561527 13.032935 16.054305 10.434674 9.594020 42 H 13.290789 15.695215 19.067620 12.944578 12.495197 43 H 11.964217 14.325976 17.917970 11.539644 11.259518 44 H 13.343079 15.518793 20.110357 12.863929 12.715994 45 H 7.162087 9.616382 13.106478 7.116973 6.174545 11 12 13 14 15 11 N 0.000000 12 N 2.323576 0.000000 13 C 18.120471 16.670397 0.000000 14 C 19.504830 17.979934 1.546203 0.000000 15 C 17.336199 15.854123 1.536961 2.549103 0.000000 16 C 20.361710 18.885342 2.507753 1.531296 3.883311 17 N 19.434645 17.778086 2.469099 1.457989 2.981409 18 C 15.947002 14.541660 2.551107 3.911819 1.510998 19 O 20.692120 19.165672 3.377923 2.435793 4.755717 20 O 20.818711 19.455358 3.016227 2.397520 4.368145 21 O 15.570820 14.262152 3.558350 4.873618 2.429072 22 O 15.220320 13.779255 2.903205 4.319607 2.382147 23 H 4.726554 4.649154 14.118582 15.580121 13.511899 24 H 4.887814 4.823444 14.725829 16.153924 14.254586 25 H 6.307809 5.259455 12.024024 13.429745 11.421087 26 H 6.397896 5.358088 12.744322 14.101082 12.298434 27 H 4.115504 2.982176 14.871177 16.206832 14.271561 28 H 3.953769 2.713981 14.237529 15.602093 13.496952 29 H 7.267886 6.951770 12.219925 13.707871 11.797762 30 H 8.365516 8.197634 12.906652 14.348218 12.744824 31 H 7.977008 7.487542 12.928767 14.309364 12.751633 32 H 9.707936 8.650316 8.912963 10.361259 8.522424 33 H 1.014430 3.193353 18.366289 19.780796 17.632166 34 H 1.015804 2.510375 18.864017 20.222848 18.076051 35 H 2.460499 1.013818 17.115647 18.413572 16.227324 36 H 3.219654 1.011834 15.737071 17.028706 14.923105 37 H 18.312586 16.975735 1.095560 2.167899 2.176249 38 H 17.600918 16.126042 1.096392 2.165402 2.166384 39 H 20.045812 18.546903 2.157867 1.096941 2.750326 40 H 17.907031 16.465855 2.183609 2.835281 1.093661 41 H 17.313388 15.716972 2.150252 2.725705 1.096281 42 H 20.374263 18.684980 3.350973 2.040023 3.833524 43 H 19.247456 17.567721 2.790564 2.025194 3.509366 44 H 21.373742 20.032462 3.841539 3.229032 5.266750 45 H 14.347383 12.969411 3.797782 5.258648 3.205543 16 17 18 19 20 16 C 0.000000 17 N 2.488438 0.000000 18 C 5.058658 4.348792 0.000000 19 O 1.211708 2.827351 5.874585 0.000000 20 O 1.353980 3.663578 5.415110 2.254765 0.000000 21 O 6.024072 5.396882 1.211011 6.932533 6.201074 22 O 5.263041 4.594064 1.360734 5.852884 5.765323 23 H 16.291826 15.717695 12.068308 16.652962 16.615460 24 H 16.757988 16.246864 12.863106 17.003499 17.130315 25 H 14.172048 13.453077 10.042063 14.476033 14.616177 26 H 14.720122 14.069497 10.994522 14.890789 15.219546 27 H 16.939863 16.081881 12.958964 17.134541 17.484249 28 H 16.446443 15.513817 12.137917 16.754443 16.948278 29 H 14.276503 13.982457 10.362573 14.626729 14.513291 30 H 14.694694 14.654951 11.402862 14.902190 14.913817 31 H 14.686809 14.459883 11.467163 14.802366 15.048019 32 H 10.969480 10.560557 7.157183 11.293786 11.326988 33 H 20.588017 19.774209 16.217013 20.922908 20.995337 34 H 21.086474 20.099291 16.711827 21.385388 21.584804 35 H 19.377037 18.194581 14.920575 19.693505 19.948284 36 H 17.939957 16.802117 13.631943 18.208989 18.535292 37 H 2.669570 3.405088 2.836249 3.668124 2.659027 38 H 2.765617 2.709252 2.765774 3.291802 3.465640 39 H 2.134965 2.085662 4.185874 3.178719 2.538232 40 H 4.198153 3.408652 2.109177 5.216361 4.470218 41 H 4.167825 2.575221 2.131720 4.863951 4.918501 42 H 2.766576 1.018750 5.266706 2.974234 3.896056 43 H 2.573799 1.020563 4.687540 2.504739 3.891731 44 H 1.880942 4.354607 6.248159 2.291116 0.976450 45 H 6.161549 5.567275 1.876565 6.756505 6.571947 21 22 23 24 25 21 O 0.000000 22 O 2.250587 0.000000 23 H 11.717418 11.286173 0.000000 24 H 12.653390 11.940832 1.757881 0.000000 25 H 9.837488 9.163382 2.507901 3.072644 0.000000 26 H 10.947681 9.968237 3.077777 2.536724 1.762251 27 H 12.819927 12.024328 3.059263 2.501937 3.143371 28 H 11.865269 11.341783 2.505053 3.064472 2.566777 29 H 10.085432 9.516533 2.559529 3.032415 2.517027 30 H 11.303250 10.406704 4.121129 3.523431 4.176216 31 H 11.482376 10.372723 4.158803 3.159866 3.698512 32 H 7.087052 6.180477 5.378205 5.827104 3.437308 33 H 15.828115 15.478357 4.562907 4.623020 6.455616 34 H 16.367877 15.963780 5.635282 5.620472 7.069805 35 H 14.590940 14.226868 5.334099 5.707095 5.972186 36 H 13.387712 12.854075 4.401022 4.630011 4.548969 37 H 3.606630 3.277035 14.167370 14.799622 12.189435 38 H 3.904563 2.566785 13.582353 14.081540 11.433295 39 H 4.949736 4.884862 16.144467 16.810192 14.046686 40 H 2.545269 3.286550 14.116411 14.954122 12.105206 41 H 3.071689 2.695137 13.667745 14.376979 11.477058 42 H 6.253175 5.594262 16.708954 17.238957 14.431317 43 H 5.830529 4.636400 15.520989 15.944759 13.215479 44 H 7.054049 6.475312 17.108474 17.550184 15.125519 45 H 2.268047 0.975838 10.368106 11.070641 8.299143 26 27 28 29 30 26 H 0.000000 27 H 2.543594 0.000000 28 H 3.066233 1.768065 0.000000 29 H 3.054364 4.712352 4.409259 0.000000 30 H 3.657893 5.525373 5.916065 2.327110 0.000000 31 H 2.579581 4.589402 5.316952 2.917076 1.618127 32 H 4.132134 6.405027 5.971043 3.457271 4.476163 33 H 6.477812 4.369542 4.337559 7.064359 8.013090 34 H 7.020288 4.593152 4.642071 8.147026 9.132863 35 H 6.252599 3.960844 3.421986 7.681660 9.067277 36 H 4.707283 2.538167 2.105139 6.489591 7.805814 37 H 12.937990 15.122584 14.472483 12.165985 12.807540 38 H 12.034329 14.212668 13.685728 11.650204 12.211418 39 H 14.817164 16.876375 16.180528 14.306446 15.052437 40 H 13.080979 14.997000 14.129259 12.442302 13.487573 41 H 12.313949 14.206347 13.454865 12.074840 13.049805 42 H 15.042159 17.028490 16.458387 14.994995 15.665766 43 H 13.711999 15.766250 15.304423 13.755128 14.296872 44 H 15.646285 17.965406 17.502651 14.938664 15.199944 45 H 9.173473 11.220293 10.495350 8.604029 9.581355 31 32 33 34 35 31 H 0.000000 32 H 4.434793 0.000000 33 H 7.755406 9.781433 0.000000 34 H 8.632088 10.498614 1.675324 0.000000 35 H 8.423635 9.313418 3.449328 2.521069 0.000000 36 H 7.018324 7.863021 4.001548 3.505687 1.679481 37 H 12.960779 8.975450 18.504864 19.093280 17.433979 38 H 12.158119 8.291984 17.838980 18.324728 16.618033 39 H 15.076732 11.012652 20.328060 20.780329 18.938302 40 H 13.568750 9.265477 18.205312 18.664189 16.792627 41 H 12.926568 8.735999 17.664772 18.009700 16.072434 42 H 15.453981 11.570138 20.731445 21.026797 19.085494 43 H 14.033732 10.312060 19.578812 19.891553 18.027495 44 H 15.340271 11.790132 21.524050 22.138282 20.559335 45 H 9.598495 5.320496 14.585329 15.111323 13.419007 36 37 38 39 40 36 H 0.000000 37 H 16.068705 0.000000 38 H 15.184766 1.764997 0.000000 39 H 17.605179 2.506050 3.059310 0.000000 40 H 15.551081 2.516474 3.080770 2.590622 0.000000 41 H 14.762880 3.064905 2.514575 3.016946 1.770686 42 H 17.703849 4.177105 3.678106 2.312356 4.063935 43 H 16.585127 3.726524 2.622663 2.913838 4.149724 44 H 19.115812 3.458932 4.108751 3.457455 5.429120 45 H 12.062806 4.015299 3.469605 5.777184 3.975106 41 42 43 44 45 41 H 0.000000 42 H 3.402008 0.000000 43 H 3.081144 1.619970 0.000000 44 H 5.792186 4.514606 4.419653 0.000000 45 H 3.551868 6.564366 5.600776 7.258816 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.669696 0.640014 -0.285144 2 6 0 5.224639 0.835456 0.183193 3 6 0 7.395683 -0.471289 0.479606 4 6 0 4.507530 1.997710 -0.542313 5 7 0 8.756612 -0.608908 -0.009643 6 6 0 3.023955 1.994368 -0.166417 7 7 0 5.155261 3.271230 -0.249365 8 6 0 9.432719 -1.648335 0.306803 9 8 0 2.488655 2.795827 0.569327 10 8 0 2.347370 0.964622 -0.734682 11 7 0 10.689560 -1.870430 -0.273264 12 7 0 9.080433 -2.657418 1.206724 13 6 0 -7.369786 -0.383503 -0.249889 14 6 0 -8.766579 -0.646658 0.358768 15 6 0 -6.642997 -1.696168 -0.582961 16 6 0 -9.494307 0.688177 0.541777 17 7 0 -8.648549 -1.397789 1.602796 18 6 0 -5.232320 -1.496923 -1.086358 19 8 0 -9.681745 1.234016 1.607217 20 8 0 -9.895387 1.219255 -0.637355 21 8 0 -4.772160 -1.948129 -2.111645 22 8 0 -4.488773 -0.741389 -0.233185 23 1 0 6.683993 0.393357 -1.355398 24 1 0 7.224905 1.575835 -0.172476 25 1 0 4.647316 -0.084613 0.027736 26 1 0 5.203842 1.040938 1.264240 27 1 0 7.390465 -0.225286 1.556176 28 1 0 6.816759 -1.411219 0.376990 29 1 0 4.572202 1.814750 -1.622174 30 1 0 4.755691 3.998931 -0.840427 31 1 0 4.911669 3.541931 0.703968 32 1 0 1.427915 1.035791 -0.414116 33 1 0 10.976071 -1.052295 -0.800174 34 1 0 11.400845 -2.142307 0.399055 35 1 0 9.402407 -3.580941 0.939768 36 1 0 8.105675 -2.659351 1.478113 37 1 0 -7.480958 0.230456 -1.150416 38 1 0 -6.774148 0.194520 0.466477 39 1 0 -9.346255 -1.242908 -0.356593 40 1 0 -7.180802 -2.260040 -1.350364 41 1 0 -6.607915 -2.310525 0.324324 42 1 0 -9.568561 -1.724178 1.894174 43 1 0 -8.347482 -0.756143 2.337096 44 1 0 -10.316329 2.074915 -0.427336 45 1 0 -3.603595 -0.679124 -0.639192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4418563 0.0294055 0.0283511 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1525.9877182614 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14254817 A.U. after 9 cycles Convg = 0.9178D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000325660 RMS 0.000044074 Step number 30 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.89D+00 RLast= 1.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00010 0.00104 0.00128 0.00226 0.00235 Eigenvalues --- 0.00235 0.00268 0.00318 0.00363 0.00471 Eigenvalues --- 0.00592 0.01255 0.01451 0.01542 0.01756 Eigenvalues --- 0.02063 0.02659 0.02744 0.02848 0.03220 Eigenvalues --- 0.03417 0.03513 0.03554 0.03604 0.03716 Eigenvalues --- 0.03781 0.03905 0.04008 0.04242 0.04555 Eigenvalues --- 0.04578 0.04614 0.04648 0.04681 0.04741 Eigenvalues --- 0.04771 0.04853 0.05076 0.05327 0.05455 Eigenvalues --- 0.05769 0.06016 0.06215 0.06586 0.06655 Eigenvalues --- 0.08091 0.08299 0.08332 0.09749 0.11490 Eigenvalues --- 0.12041 0.12202 0.12249 0.13058 0.13513 Eigenvalues --- 0.14101 0.14273 0.15815 0.15950 0.15963 Eigenvalues --- 0.16005 0.16031 0.16052 0.16074 0.16133 Eigenvalues --- 0.16453 0.16860 0.17312 0.17817 0.19059 Eigenvalues --- 0.19203 0.19576 0.21736 0.21934 0.22080 Eigenvalues --- 0.22247 0.23119 0.24372 0.24816 0.24945 Eigenvalues --- 0.25066 0.25228 0.25633 0.26299 0.27185 Eigenvalues --- 0.27367 0.27447 0.27573 0.27859 0.28096 Eigenvalues --- 0.29520 0.34239 0.34263 0.34295 0.34306 Eigenvalues --- 0.34358 0.34374 0.34390 0.34399 0.34421 Eigenvalues --- 0.34448 0.34496 0.34502 0.35581 0.36111 Eigenvalues --- 0.36968 0.37655 0.37985 0.43989 0.44003 Eigenvalues --- 0.44015 0.44256 0.46713 0.49213 0.54609 Eigenvalues --- 0.60211 0.61072 0.61183 0.62982 0.63901 Eigenvalues --- 0.70896 0.76334 0.78496 0.78737 0.90909 Eigenvalues --- 0.91612 0.93902 0.94799 1.009171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.263 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.05582 -0.71825 -1.23122 0.88309 0.24095 DIIS coeff's: -0.22720 0.14873 -0.33247 0.06589 0.44400 DIIS coeff's: -0.28005 -0.20368 0.15717 0.01039 -0.02126 DIIS coeff's: 0.01370 -0.00785 0.00576 -0.00417 0.00026 DIIS coeff's: 0.00038 Cosine: 0.685 > 0.500 Length: 3.252 GDIIS step was calculated using 21 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.02510865 RMS(Int)= 0.00002344 Iteration 2 RMS(Cart)= 0.00005083 RMS(Int)= 0.00001451 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89426 -0.00001 -0.00003 -0.00003 -0.00005 2.89421 R2 2.89498 0.00001 -0.00003 0.00004 0.00001 2.89499 R3 2.07568 0.00000 0.00004 -0.00001 0.00003 2.07571 R4 2.06725 -0.00000 0.00002 -0.00002 0.00000 2.06725 R5 2.92232 -0.00000 0.00024 -0.00019 0.00005 2.92237 R6 2.07353 0.00001 -0.00010 -0.00001 -0.00011 2.07343 R7 2.07983 0.00000 0.00004 -0.00002 0.00002 2.07985 R8 2.74527 -0.00008 0.00005 -0.00009 -0.00004 2.74523 R9 2.08688 0.00002 -0.00006 0.00007 0.00001 2.08689 R10 2.09508 0.00003 0.00006 -0.00000 0.00006 2.09514 R11 2.89215 -0.00009 0.00020 -0.00006 0.00014 2.89229 R12 2.75617 0.00005 -0.00017 0.00004 -0.00013 2.75604 R13 2.07333 0.00000 -0.00002 0.00014 0.00012 2.07345 R14 2.41831 0.00015 0.00024 0.00000 0.00025 2.41855 R15 2.29133 -0.00006 -0.00009 0.00003 -0.00006 2.29127 R16 2.56409 0.00006 -0.00010 0.00009 -0.00001 2.56409 R17 1.92581 0.00000 -0.00002 -0.00004 -0.00007 1.92575 R18 1.92850 0.00000 -0.00000 -0.00005 -0.00006 1.92845 R19 2.64929 -0.00026 -0.00066 0.00009 -0.00057 2.64872 R20 2.64036 -0.00016 -0.00003 -0.00024 -0.00028 2.64008 R21 1.84500 -0.00021 -0.00040 0.00009 -0.00031 1.84469 R22 11.66820 0.00006 0.09249 0.02720 0.11969 11.78789 R23 1.91699 0.00001 0.00009 0.00000 0.00009 1.91709 R24 1.91959 0.00001 0.00014 -0.00003 0.00011 1.91970 R25 1.91584 -0.00003 -0.00009 -0.00007 -0.00017 1.91567 R26 1.91209 -0.00002 -0.00006 -0.00008 -0.00014 1.91195 R27 2.92190 0.00002 0.00008 0.00002 0.00011 2.92201 R28 2.90444 -0.00002 0.00017 -0.00016 0.00001 2.90445 R29 2.07031 -0.00001 0.00005 -0.00001 0.00004 2.07035 R30 2.07188 -0.00000 -0.00002 -0.00002 -0.00004 2.07184 R31 2.89373 -0.00013 -0.00013 -0.00016 -0.00029 2.89344 R32 2.75520 0.00005 -0.00015 0.00009 -0.00007 2.75513 R33 2.07292 0.00001 -0.00013 0.00004 -0.00008 2.07283 R34 2.85537 0.00001 -0.00007 0.00003 -0.00004 2.85533 R35 2.06672 0.00001 -0.00001 0.00001 0.00001 2.06673 R36 2.07167 -0.00000 -0.00004 0.00004 -0.00001 2.07166 R37 2.28980 -0.00007 -0.00009 -0.00002 -0.00011 2.28969 R38 2.55865 0.00033 0.00038 0.00018 0.00056 2.55921 R39 1.92516 -0.00000 -0.00005 0.00001 -0.00004 1.92512 R40 1.92858 0.00000 -0.00007 0.00005 -0.00002 1.92856 R41 2.28848 -0.00010 -0.00010 -0.00001 -0.00012 2.28836 R42 2.57141 0.00005 0.00020 0.00006 0.00026 2.57167 R43 1.84522 -0.00009 -0.00023 0.00006 -0.00017 1.84505 R44 11.67941 0.00003 0.08949 0.02627 0.11577 11.79518 R45 1.84407 -0.00019 -0.00031 0.00006 -0.00025 1.84382 A1 1.96822 0.00000 0.00006 0.00003 0.00009 1.96831 A2 1.91653 -0.00000 0.00007 -0.00011 -0.00004 1.91649 A3 1.91580 0.00000 -0.00015 0.00009 -0.00006 1.91574 A4 1.89372 -0.00000 -0.00008 0.00001 -0.00007 1.89365 A5 1.90565 -0.00000 0.00003 0.00002 0.00005 1.90570 A6 1.86069 -0.00000 0.00007 -0.00004 0.00003 1.86071 A7 1.97140 -0.00001 -0.00025 0.00001 -0.00024 1.97116 A8 1.92421 0.00000 0.00019 -0.00006 0.00013 1.92434 A9 1.91985 0.00001 -0.00011 0.00004 -0.00006 1.91979 A10 1.89626 -0.00000 0.00017 -0.00011 0.00007 1.89633 A11 1.88781 0.00000 -0.00007 0.00013 0.00006 1.88787 A12 1.86060 -0.00000 0.00008 -0.00002 0.00006 1.86067 A13 1.92255 0.00003 0.00015 -0.00006 0.00009 1.92264 A14 1.89950 -0.00001 0.00006 -0.00004 0.00002 1.89952 A15 1.89794 -0.00002 -0.00008 -0.00000 -0.00008 1.89787 A16 1.93247 -0.00000 -0.00026 0.00007 -0.00018 1.93229 A17 1.95810 0.00000 0.00012 0.00007 0.00019 1.95830 A18 1.85107 -0.00000 -0.00001 -0.00004 -0.00005 1.85102 A19 1.90990 0.00000 0.00088 0.00010 0.00099 1.91089 A20 1.93486 0.00000 0.00016 0.00002 0.00018 1.93504 A21 1.88503 -0.00000 -0.00011 -0.00006 -0.00018 1.88485 A22 1.96392 -0.00001 -0.00012 -0.00006 -0.00018 1.96374 A23 1.87393 0.00000 -0.00082 0.00012 -0.00070 1.87323 A24 1.89349 0.00000 -0.00004 -0.00012 -0.00016 1.89333 A25 2.08129 0.00001 0.00008 0.00001 0.00010 2.08138 A26 2.18407 0.00003 0.00006 0.00008 0.00013 2.18420 A27 1.96293 -0.00001 0.00012 -0.00012 -0.00000 1.96292 A28 2.13604 -0.00002 -0.00016 0.00005 -0.00011 2.13593 A29 1.91015 0.00001 0.00020 -0.00012 0.00008 1.91023 A30 1.88940 -0.00001 0.00038 -0.00011 0.00027 1.88967 A31 1.83258 0.00000 0.00015 -0.00015 -0.00000 1.83258 A32 2.09440 -0.00001 0.00012 -0.00006 0.00006 2.09446 A33 2.23022 0.00000 -0.00024 0.00013 -0.00011 2.23011 A34 1.95856 0.00001 0.00011 -0.00007 0.00005 1.95861 A35 1.85122 -0.00001 0.00007 -0.00007 0.00003 1.85124 A36 2.31331 -0.00006 -0.00204 -0.00068 -0.00275 2.31056 A37 0.46613 -0.00004 -0.00193 -0.00056 -0.00252 0.46361 A38 1.91809 -0.00001 -0.00042 -0.00004 -0.00045 1.91763 A39 1.97828 0.00001 0.00013 -0.00006 0.00008 1.97835 A40 1.94107 -0.00001 -0.00076 0.00009 -0.00067 1.94040 A41 1.99129 0.00002 0.00032 0.00023 0.00056 1.99186 A42 2.00097 0.00002 0.00062 0.00025 0.00088 2.00185 A43 1.95501 0.00001 0.00082 0.00022 0.00106 1.95608 A44 1.94672 -0.00003 -0.00010 0.00002 -0.00008 1.94663 A45 1.90422 0.00001 0.00003 -0.00004 -0.00001 1.90420 A46 1.90001 0.00001 0.00009 -0.00007 0.00002 1.90003 A47 1.92674 0.00000 -0.00015 0.00001 -0.00014 1.92660 A48 1.91236 0.00001 0.00021 -0.00002 0.00018 1.91254 A49 1.87208 -0.00001 -0.00006 0.00010 0.00004 1.87212 A50 1.90498 0.00001 -0.00072 -0.00002 -0.00074 1.90425 A51 1.92882 0.00001 -0.00005 0.00000 -0.00005 1.92878 A52 1.88934 -0.00000 0.00004 0.00008 0.00011 1.88945 A53 1.96664 -0.00001 0.00015 -0.00008 0.00007 1.96671 A54 1.87614 -0.00001 0.00045 -0.00010 0.00035 1.87649 A55 1.89567 0.00000 0.00015 0.00012 0.00027 1.89594 A56 1.98347 0.00004 -0.00010 0.00025 0.00015 1.98361 A57 1.93892 -0.00001 -0.00022 0.00016 -0.00006 1.93886 A58 1.89062 -0.00001 0.00013 -0.00018 -0.00006 1.89056 A59 1.86849 -0.00001 0.00005 0.00001 0.00006 1.86855 A60 1.89625 -0.00001 0.00022 -0.00030 -0.00008 1.89617 A61 1.88338 0.00000 -0.00005 0.00005 -0.00000 1.88338 A62 2.17886 0.00008 0.00022 -0.00002 0.00020 2.17906 A63 1.95909 -0.00001 -0.00007 -0.00003 -0.00010 1.95899 A64 2.14507 -0.00006 -0.00017 0.00005 -0.00012 2.14495 A65 1.91345 0.00001 0.00047 -0.00019 0.00029 1.91374 A66 1.89009 0.00001 0.00025 -0.00016 0.00009 1.89017 A67 1.83594 -0.00000 0.00045 -0.00005 0.00040 1.83634 A68 2.19899 0.00003 0.00019 0.00001 0.00020 2.19919 A69 1.95463 -0.00002 -0.00017 0.00006 -0.00011 1.95453 A70 2.12949 -0.00001 -0.00002 -0.00007 -0.00009 2.12940 A71 1.85887 -0.00005 -0.00013 -0.00013 -0.00026 1.85861 A72 2.29750 0.00002 0.00109 0.00038 0.00146 2.29896 A73 1.84442 0.00001 -0.00015 0.00003 -0.00010 1.84433 A74 0.45353 0.00002 0.00127 0.00039 0.00163 0.45515 A75 2.66858 0.00005 0.00236 0.00075 0.00304 2.67162 A76 2.68525 -0.00003 -0.00191 -0.00051 -0.00246 2.68279 D1 3.09710 0.00001 -0.00063 0.00072 0.00009 3.09719 D2 -1.06099 0.00000 -0.00044 0.00054 0.00010 -1.06089 D3 0.98600 0.00000 -0.00029 0.00051 0.00022 0.98622 D4 -1.07194 0.00001 -0.00063 0.00067 0.00004 -1.07190 D5 1.05315 0.00000 -0.00044 0.00050 0.00005 1.05320 D6 3.10014 0.00000 -0.00030 0.00047 0.00017 3.10031 D7 0.96820 0.00000 -0.00059 0.00061 0.00001 0.96821 D8 3.09329 -0.00000 -0.00041 0.00043 0.00003 3.09332 D9 -1.14290 -0.00000 -0.00026 0.00040 0.00014 -1.14276 D10 3.14043 -0.00000 -0.00009 0.00008 -0.00001 3.14042 D11 -1.02109 0.00001 -0.00028 0.00011 -0.00017 -1.02126 D12 0.98798 -0.00001 -0.00030 0.00004 -0.00026 0.98772 D13 1.01336 -0.00000 -0.00017 0.00020 0.00002 1.01338 D14 3.13502 0.00001 -0.00035 0.00022 -0.00013 3.13489 D15 -1.13910 -0.00001 -0.00038 0.00015 -0.00022 -1.13932 D16 -1.00813 0.00000 -0.00022 0.00023 0.00000 -1.00813 D17 1.11353 0.00001 -0.00041 0.00025 -0.00015 1.11337 D18 3.12260 -0.00001 -0.00043 0.00018 -0.00024 3.12235 D19 3.00010 0.00000 -0.00093 -0.00077 -0.00170 2.99840 D20 -1.10686 -0.00001 -0.00035 -0.00076 -0.00110 -1.10796 D21 0.96537 -0.00001 -0.00038 -0.00093 -0.00130 0.96406 D22 0.85934 0.00000 -0.00113 -0.00062 -0.00175 0.85759 D23 3.03557 -0.00000 -0.00055 -0.00061 -0.00116 3.03441 D24 -1.17539 -0.00000 -0.00057 -0.00078 -0.00136 -1.17675 D25 -1.15388 0.00001 -0.00128 -0.00061 -0.00189 -1.15577 D26 1.02234 -0.00000 -0.00069 -0.00060 -0.00130 1.02105 D27 3.09457 -0.00000 -0.00072 -0.00078 -0.00150 3.09307 D28 -2.89684 0.00000 0.00280 0.00049 0.00329 -2.89355 D29 1.28442 0.00000 0.00280 0.00053 0.00333 1.28775 D30 -0.77990 0.00000 0.00290 0.00049 0.00339 -0.77652 D31 1.86736 -0.00001 0.00960 0.00057 0.01017 1.87753 D32 -1.25604 -0.00002 0.00923 -0.00023 0.00899 -1.24705 D33 -0.29185 -0.00001 0.00883 0.00051 0.00934 -0.28252 D34 2.86793 -0.00001 0.00846 -0.00029 0.00816 2.87609 D35 -2.37407 -0.00001 0.00948 0.00061 0.01009 -2.36398 D36 0.78571 -0.00001 0.00911 -0.00019 0.00892 0.79463 D37 2.99770 0.00000 -0.00423 0.00077 -0.00346 2.99424 D38 -1.29723 0.00001 -0.00375 0.00047 -0.00327 -1.30050 D39 -1.14020 -0.00000 -0.00305 0.00088 -0.00217 -1.14237 D40 0.84805 0.00000 -0.00257 0.00058 -0.00199 0.84607 D41 0.93059 0.00000 -0.00416 0.00091 -0.00325 0.92734 D42 2.91885 0.00001 -0.00368 0.00061 -0.00307 2.91578 D43 3.01850 -0.00001 -0.00078 -0.00009 -0.00087 3.01763 D44 -0.12675 -0.00001 -0.00094 -0.00007 -0.00101 -0.12776 D45 3.11201 -0.00001 0.00146 0.00028 0.00176 3.11377 D46 -3.09974 -0.00001 0.00312 0.00063 0.00372 -3.09601 D47 -0.01197 -0.00002 0.00109 -0.00050 0.00063 -0.01135 D48 0.05947 -0.00002 0.00276 -0.00015 0.00259 0.06205 D49 0.15576 -0.00004 -0.00338 -0.00072 -0.00410 0.15166 D50 2.33965 -0.00005 -0.00460 -0.00068 -0.00528 2.33436 D51 -2.98272 -0.00004 -0.00324 -0.00073 -0.00397 -2.98669 D52 -0.79883 -0.00006 -0.00446 -0.00070 -0.00516 -0.80398 D53 2.53426 0.00004 0.00282 0.00036 0.00317 2.53743 D54 0.24671 -0.00002 0.00059 -0.00045 0.00015 0.24686 D55 -0.61075 0.00004 0.00267 0.00037 0.00303 -0.60772 D56 -2.89830 -0.00002 0.00044 -0.00043 0.00001 -2.89828 D57 3.08024 -0.00001 -0.00205 -0.00090 -0.00301 3.07723 D58 0.05593 0.00000 0.00133 -0.00012 0.00113 0.05706 D59 -0.52796 0.00001 -0.01263 -0.00000 -0.01261 -0.54057 D60 -0.37474 0.00001 -0.00849 0.00093 -0.00758 -0.38232 D61 -3.04601 0.00001 0.00072 -0.00036 0.00036 -3.04564 D62 1.06509 0.00001 0.00106 -0.00025 0.00081 1.06590 D63 -1.00891 0.00000 0.00088 -0.00044 0.00044 -1.00847 D64 -0.91286 0.00000 0.00048 -0.00036 0.00012 -0.91274 D65 -3.08495 0.00000 0.00082 -0.00025 0.00057 -3.08438 D66 1.12423 -0.00001 0.00064 -0.00044 0.00020 1.12443 D67 1.12492 0.00001 0.00047 -0.00030 0.00017 1.12509 D68 -1.04717 0.00000 0.00081 -0.00019 0.00062 -1.04655 D69 -3.12117 -0.00000 0.00063 -0.00038 0.00025 -3.12092 D70 -3.06737 -0.00000 -0.00038 0.00029 -0.00009 -3.06746 D71 1.10745 -0.00001 -0.00022 -0.00001 -0.00023 1.10722 D72 -0.95826 0.00000 -0.00010 -0.00006 -0.00015 -0.95841 D73 1.09569 0.00000 -0.00024 0.00032 0.00008 1.09577 D74 -1.01268 -0.00000 -0.00007 0.00002 -0.00006 -1.01273 D75 -3.07838 0.00000 0.00005 -0.00003 0.00002 -3.07836 D76 -0.96232 -0.00000 -0.00020 0.00021 0.00001 -0.96232 D77 -3.07069 -0.00001 -0.00003 -0.00010 -0.00013 -3.07082 D78 1.14678 0.00000 0.00009 -0.00014 -0.00005 1.14673 D79 -1.86094 -0.00000 0.00674 0.00042 0.00716 -1.85379 D80 1.26149 -0.00003 0.00571 0.00029 0.00600 1.26748 D81 0.28879 0.00001 0.00626 0.00035 0.00661 0.29540 D82 -2.87196 -0.00002 0.00522 0.00023 0.00545 -2.86651 D83 2.37678 -0.00000 0.00683 0.00039 0.00722 2.38400 D84 -0.78398 -0.00003 0.00580 0.00026 0.00606 -0.77792 D85 -2.94523 0.00001 -0.00009 0.00021 0.00013 -2.94511 D86 1.34364 0.00000 -0.00100 0.00045 -0.00054 1.34310 D87 1.20156 -0.00000 0.00078 0.00028 0.00106 1.20263 D88 -0.79275 -0.00001 -0.00013 0.00052 0.00039 -0.79235 D89 -0.87508 0.00001 0.00002 0.00038 0.00040 -0.87468 D90 -2.86939 0.00001 -0.00089 0.00062 -0.00027 -2.86966 D91 -2.21594 -0.00002 0.00048 -0.00084 -0.00036 -2.21630 D92 0.93866 -0.00001 0.00063 -0.00076 -0.00013 0.93854 D93 -0.06847 -0.00001 0.00017 -0.00048 -0.00031 -0.06877 D94 3.08614 -0.00001 0.00032 -0.00039 -0.00007 3.08607 D95 1.96130 -0.00002 0.00024 -0.00056 -0.00032 1.96098 D96 -1.16728 -0.00002 0.00039 -0.00047 -0.00008 -1.16737 D97 -3.10690 0.00001 0.00182 -0.00008 0.00174 -3.10516 D98 0.01596 -0.00002 0.00081 -0.00020 0.00061 0.01656 D99 3.10912 -0.00003 -0.00203 -0.00111 -0.00316 3.10596 D100 3.13249 -0.00002 -0.00105 -0.00022 -0.00125 3.13124 D101 -0.02006 -0.00003 -0.00189 -0.00103 -0.00294 -0.02300 D102 0.00331 -0.00002 -0.00090 -0.00014 -0.00102 0.00228 D103 -0.31993 0.00003 -0.00725 0.00257 -0.00466 -0.32459 D104 -0.37130 -0.00001 -0.00928 0.00066 -0.00868 -0.37998 D105 -3.04238 0.00001 0.00208 0.00108 0.00310 -3.03927 D106 0.05935 -0.00002 0.00054 -0.00039 0.00004 0.05939 Item Value Threshold Converged? Maximum Force 0.000326 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.074986 0.010000 NO RMS Displacement 0.025125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531548 0.000000 3 C 1.531964 2.551303 0.000000 4 C 2.565811 1.546454 3.934607 0.000000 5 N 2.447701 3.820816 1.452712 5.013132 0.000000 6 C 3.891402 2.512596 5.061484 1.530535 6.298669 7 N 3.036662 2.474977 4.422824 1.458434 5.299955 8 C 3.635957 4.887927 2.359144 6.186093 1.279844 9 O 4.785009 3.393049 5.902208 2.439099 7.161759 10 O 4.354149 3.018837 5.382175 2.402259 6.634816 11 N 4.738819 6.114667 3.656864 7.296493 2.323076 12 N 4.348285 5.302171 2.854258 6.755360 2.404251 13 C 14.137583 12.721112 14.843557 12.178401 16.189954 14 C 15.563086 14.130135 16.222751 13.625134 17.586544 15 C 13.581880 12.220638 14.193856 11.808433 15.510890 16 C 16.242787 14.781370 16.986449 14.163056 18.362183 17 N 15.625826 14.180748 16.167560 13.812999 17.555108 18 C 12.182473 10.851761 12.828828 10.425017 14.121705 19 O 16.520071 15.028195 17.247624 14.420741 18.649090 20 O 16.643983 15.211723 17.472856 14.490624 18.815905 21 O 11.937738 10.691917 12.592614 10.269209 13.821888 22 O 11.305088 9.910505 11.969415 9.470252 13.308619 23 H 1.098417 2.166160 2.149701 2.823176 2.666756 24 H 1.093944 2.162274 2.155289 2.774366 2.673282 25 H 2.170971 1.097210 2.812091 2.163491 4.142905 26 H 2.170202 1.100607 2.776200 2.159679 4.119168 27 H 2.158427 2.775252 1.104336 4.202100 2.112986 28 H 2.160434 2.760331 1.108700 4.218678 2.134670 29 H 2.749876 2.154942 4.196342 1.097223 5.096358 30 H 3.904611 3.357753 5.355952 2.038436 6.157463 31 H 3.537314 2.775752 4.728655 2.025239 5.706761 32 H 5.256211 3.846705 6.216999 3.228846 7.519268 33 H 4.654002 6.131204 3.845411 7.154196 2.396530 34 H 5.529934 6.859158 4.339855 8.094559 3.082600 35 H 5.175773 6.126851 3.730515 7.568367 3.186843 36 H 4.007473 4.711146 2.508600 6.222523 2.616253 37 H 14.244791 12.850945 15.042561 12.195844 16.360230 38 H 13.531026 12.077948 14.243380 11.528781 15.616918 39 H 16.187888 14.789129 16.841154 14.290563 18.178423 40 H 14.254968 12.940490 14.862814 12.529060 16.142865 41 H 13.675972 12.304688 14.185369 12.012381 15.523060 42 H 16.610872 15.167176 17.126154 14.819425 18.514785 43 H 15.363518 13.889029 15.910010 13.513519 17.320144 44 H 17.108311 15.663046 17.976772 14.887080 19.325604 45 H 10.425972 9.056948 11.119161 8.604193 12.437791 6 7 8 9 10 6 C 0.000000 7 N 2.485764 0.000000 8 C 7.387336 6.543766 0.000000 9 O 1.212487 2.828367 8.254845 0.000000 10 O 1.356857 3.666977 7.617340 2.252392 0.000000 11 N 8.585140 7.554775 1.401644 9.477941 8.816735 12 N 7.759848 7.258945 1.397070 8.586661 7.880605 13 C 10.722482 13.106819 16.917525 10.446343 9.885233 14 C 12.153232 14.533791 18.284682 11.827228 11.345201 15 C 10.415833 12.865414 16.160783 10.297109 9.440142 16 C 12.663627 14.953498 19.127459 12.220723 11.973949 17 N 12.340222 14.744691 18.185746 11.999681 11.545631 18 C 9.071695 11.520967 14.792979 9.042926 8.041146 19 O 12.900170 15.138466 19.421636 12.359771 12.309303 20 O 13.016108 15.260272 19.624374 12.602406 12.314314 21 O 9.010607 11.431244 14.475387 9.131547 7.879209 22 O 8.055248 10.504578 14.020078 7.919182 7.125800 23 H 4.167598 3.441992 3.805050 5.204992 4.414924 24 H 4.222213 2.677066 3.937540 4.950195 4.945239 25 H 2.645345 3.405355 5.041614 3.644983 2.634469 26 H 2.778387 2.695487 5.102886 3.315553 3.482959 27 H 5.194126 4.526021 2.786432 5.850511 5.660318 28 H 5.126952 5.008099 2.626931 6.045236 5.176194 29 H 2.132325 2.084554 6.270290 3.176425 2.544391 30 H 2.734241 1.019061 7.420764 2.925489 3.879345 31 H 2.590747 1.020490 6.899409 2.538293 3.908846 32 H 1.878079 4.349756 8.469842 2.278020 0.976170 33 H 8.537824 7.271587 1.990093 9.422110 8.854985 34 H 9.359480 8.290271 2.031094 10.195725 9.632469 35 H 8.544718 8.150368 2.034007 9.420943 8.551215 36 H 7.085489 6.847110 2.038790 7.891578 7.147165 37 H 10.758112 13.089237 17.138822 10.492389 9.929236 38 H 10.040767 12.398445 16.368446 9.676967 9.293438 39 H 12.848244 15.247925 18.854379 12.594947 11.969535 40 H 11.179916 13.625101 16.769301 11.134296 10.142081 41 H 10.619635 13.090383 16.113724 10.489394 9.654083 42 H 13.347161 15.750186 19.123671 12.998660 12.553279 43 H 12.019015 14.379222 17.972093 11.592804 11.315440 44 H 13.404341 15.580611 20.168651 12.920516 12.780803 45 H 7.222432 9.676534 13.165438 7.172098 6.237884 11 12 13 14 15 11 N 0.000000 12 N 2.323241 0.000000 13 C 18.178424 16.726113 0.000000 14 C 19.562287 18.035402 1.546260 0.000000 15 C 17.396288 15.911843 1.536966 2.549082 0.000000 16 C 20.416703 18.938475 2.507018 1.531144 3.882708 17 N 19.490640 17.832668 2.469077 1.457954 2.981767 18 C 16.007797 14.599781 2.551215 3.911886 1.510977 19 O 20.739116 19.211578 3.374270 2.435734 4.753180 20 O 20.880421 19.514398 3.018899 2.397546 4.369656 21 O 15.633686 14.321554 3.558593 4.873777 2.429121 22 O 15.278388 13.835208 2.903242 4.319698 2.382153 23 H 4.724983 4.647380 14.179949 15.640691 13.575128 24 H 4.888004 4.824261 14.786539 16.213613 14.316663 25 H 6.306854 5.258345 12.084276 13.489299 11.483191 26 H 6.398159 5.359246 12.803513 14.159430 12.358768 27 H 4.116342 2.984450 14.930125 16.265022 14.332310 28 H 3.952968 2.712345 14.296615 15.660688 13.558381 29 H 7.265366 6.949783 12.283294 13.770329 11.862069 30 H 8.363740 8.197181 12.968108 14.408809 12.805917 31 H 7.981439 7.492668 12.984072 14.363675 12.807211 32 H 9.703706 8.645622 8.974975 10.422430 8.584047 33 H 1.014478 3.193114 18.423842 19.837764 17.691709 34 H 1.015863 2.511929 18.922237 20.280605 18.136520 35 H 2.459877 1.013730 17.171743 18.469629 16.285618 36 H 3.219573 1.011760 15.792615 17.084068 14.980642 37 H 18.371206 17.031613 1.095580 2.167953 2.176166 38 H 17.656828 16.180111 1.096372 2.165453 2.166507 39 H 20.104949 18.603652 2.157969 1.096896 2.750172 40 H 17.969053 16.525028 2.183572 2.835077 1.093665 41 H 17.372431 15.774176 2.150208 2.725662 1.096278 42 H 20.430003 18.739293 3.351063 2.040172 3.833734 43 H 19.301133 17.620376 2.790318 2.025214 3.509585 44 H 21.431829 20.088124 3.842341 3.228816 5.266993 45 H 14.405780 13.025254 3.798056 5.258837 3.205392 16 17 18 19 20 16 C 0.000000 17 N 2.488341 0.000000 18 C 5.058028 4.349065 0.000000 19 O 1.211652 2.828360 5.870694 0.000000 20 O 1.354276 3.663018 5.417919 2.254907 0.000000 21 O 6.023530 5.397244 1.210951 6.928901 6.203749 22 O 5.262423 4.594113 1.360870 5.847789 5.769279 23 H 16.349944 15.775924 12.132620 16.702103 16.681218 24 H 16.815582 16.304155 12.926398 17.052111 17.195747 25 H 14.229061 13.510814 10.105136 14.524574 14.679999 26 H 14.776432 14.126002 11.055766 14.938733 15.282848 27 H 16.995725 16.138543 13.020668 17.182299 17.546815 28 H 16.502337 15.571015 12.200110 16.802272 17.010616 29 H 14.336955 14.041933 10.427875 14.677778 14.582009 30 H 14.754257 14.712296 11.464513 14.952402 14.982231 31 H 14.739668 14.511615 11.523603 14.846200 15.109002 32 H 11.029182 10.618760 7.219213 11.344786 11.394081 33 H 20.642605 19.829522 16.277357 20.969256 21.056969 34 H 21.141688 20.155775 16.772960 21.432714 21.646554 35 H 19.430632 18.249951 14.979031 19.740070 20.007515 36 H 17.992983 16.856697 13.689794 18.254921 18.594044 37 H 2.668624 3.405064 2.836314 3.663800 2.662435 38 H 2.764873 2.708960 2.766079 3.286365 3.469602 39 H 2.135063 2.085795 4.185798 3.180456 2.536254 40 H 4.197416 3.409044 2.109208 5.214800 4.470281 41 H 4.167455 2.575646 2.131637 4.862339 4.919560 42 H 2.767211 1.018730 5.266843 2.978351 3.894414 43 H 2.573678 1.020550 4.687663 2.504471 3.892169 44 H 1.880959 4.354158 6.249135 2.290999 0.976358 45 H 6.161213 5.567139 1.876523 6.751349 6.576667 21 22 23 24 25 21 O 0.000000 22 O 2.250597 0.000000 23 H 11.784111 11.347468 0.000000 24 H 12.718477 12.002033 1.757911 0.000000 25 H 9.901837 9.224332 2.507951 3.072608 0.000000 26 H 11.009511 10.028387 3.077727 2.536545 1.762253 27 H 12.882893 12.084294 3.059258 2.501942 3.143570 28 H 11.929208 11.401341 2.505047 3.064485 2.566757 29 H 10.152586 9.579125 2.558363 3.031046 2.517499 30 H 11.365724 10.466683 4.119658 3.522076 4.176165 31 H 11.539478 10.428083 4.161453 3.163618 3.699573 32 H 7.148186 6.241740 5.375949 5.825711 3.434179 33 H 15.890617 15.536004 4.560055 4.622461 6.453629 34 H 16.430987 16.022272 5.633307 5.619524 7.068963 35 H 14.650758 14.282837 5.333105 5.708238 5.972175 36 H 13.446624 12.909861 4.399996 4.631437 4.548358 37 H 3.606922 3.277086 14.229931 14.861553 12.250195 38 H 3.904911 2.567001 13.641313 14.140433 11.491579 39 H 4.949808 4.884843 16.206949 16.871370 14.107700 40 H 2.545484 3.286635 14.181664 15.017723 12.168647 41 H 3.071559 2.695065 13.729108 14.437244 11.537816 42 H 6.253407 5.594220 16.766931 17.295786 14.488690 43 H 5.830689 4.636278 15.576493 15.999746 13.270796 44 H 7.054954 6.477099 17.170279 17.611848 15.185439 45 H 2.267930 0.975705 10.430361 11.132933 8.360838 26 27 28 29 30 26 H 0.000000 27 H 2.543848 0.000000 28 H 3.066222 1.768059 0.000000 29 H 3.054359 4.711846 4.408785 0.000000 30 H 3.658185 5.525025 5.915330 2.325870 0.000000 31 H 2.581564 4.593198 5.319802 2.916868 1.618075 32 H 4.130605 6.402768 5.967571 3.458443 4.479082 33 H 6.477327 4.369893 4.335922 7.060452 8.010237 34 H 7.020187 4.593367 4.641467 8.144154 9.130274 35 H 6.254454 3.963615 3.422111 7.680319 9.067021 36 H 4.709056 2.541306 2.103901 6.488486 7.806209 37 H 12.997734 15.182002 14.531942 12.231002 12.870920 38 H 12.092263 14.270072 13.742705 11.711250 12.271345 39 H 14.876493 16.935785 16.240751 14.370694 15.114280 40 H 13.142136 15.058978 14.192393 12.508371 13.549869 41 H 12.373017 14.266104 13.515352 12.136669 13.108387 42 H 15.098113 17.084641 16.515291 15.054254 15.722831 43 H 13.766632 15.820900 15.359184 13.811899 14.352138 44 H 15.705955 18.024352 17.561205 15.003421 15.264902 45 H 9.234303 11.280796 10.555239 8.667779 9.642166 31 32 33 34 35 31 H 0.000000 32 H 4.433427 0.000000 33 H 7.759240 9.776417 0.000000 34 H 8.635782 10.494608 1.675027 0.000000 35 H 8.428959 9.309362 3.448598 2.522841 0.000000 36 H 7.023673 7.858673 4.001374 3.507055 1.679947 37 H 13.017354 9.038543 18.563255 19.152025 17.490122 38 H 12.212273 8.352501 17.894503 18.380970 16.672306 39 H 15.132027 11.074775 20.386718 20.839723 18.995781 40 H 13.625212 9.327566 18.266796 18.726543 16.852567 41 H 12.980272 8.795077 17.723093 18.069308 16.130365 42 H 15.505227 11.627983 20.786490 21.083016 19.140723 43 H 14.083637 10.368079 19.631801 19.945771 18.080828 44 H 15.397722 11.853512 21.582028 22.196411 20.615187 45 H 9.654779 5.382485 14.643474 15.170067 13.474624 36 37 38 39 40 36 H 0.000000 37 H 16.124278 0.000000 38 H 15.238714 1.765021 0.000000 39 H 17.661748 2.506253 3.059365 0.000000 40 H 15.609954 2.516332 3.080827 2.590274 0.000000 41 H 14.820016 3.064819 2.514647 3.016678 1.770687 42 H 17.758159 4.177280 3.677946 2.312648 4.064180 43 H 16.637830 3.726209 2.622109 2.913971 4.149961 44 H 19.171215 3.459792 4.110465 3.456318 5.428429 45 H 12.118357 4.015883 3.470084 5.777249 3.975082 41 42 43 44 45 41 H 0.000000 42 H 3.402129 0.000000 43 H 3.081583 1.620191 0.000000 44 H 5.792402 4.513922 4.419805 0.000000 45 H 3.551314 6.564112 5.600480 7.261324 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.697810 0.639085 -0.283343 2 6 0 5.252493 0.835538 0.183673 3 6 0 7.422479 -0.472611 0.482098 4 6 0 4.537065 1.998204 -0.542889 5 7 0 8.783729 -0.611203 -0.005921 6 6 0 3.052328 1.995889 -0.171287 7 7 0 5.184416 3.271526 -0.248579 8 6 0 9.457765 -1.652837 0.308203 9 8 0 2.513390 2.803296 0.555187 10 8 0 2.378867 0.960447 -0.732867 11 7 0 10.714175 -1.875886 -0.271699 12 7 0 9.103115 -2.663279 1.205441 13 6 0 -7.402780 -0.382403 -0.249165 14 6 0 -8.798933 -0.643064 0.362171 15 6 0 -6.678418 -1.696455 -0.582076 16 6 0 -9.523797 0.693301 0.544114 17 7 0 -8.679648 -1.392096 1.607302 18 6 0 -5.268363 -1.499962 -1.088226 19 8 0 -9.702447 1.244853 1.608057 20 8 0 -9.932331 1.219560 -0.634959 21 8 0 -4.810444 -1.953228 -2.113536 22 8 0 -4.522215 -0.744362 -0.237169 23 1 0 6.712855 0.392256 -1.353563 24 1 0 7.253470 1.574596 -0.170322 25 1 0 4.674634 -0.084081 0.027950 26 1 0 5.230952 1.041362 1.264648 27 1 0 7.416672 -0.226456 1.558635 28 1 0 6.842851 -1.412115 0.379239 29 1 0 4.603977 1.815427 -1.622710 30 1 0 4.788408 3.998769 -0.842533 31 1 0 4.936723 3.543894 0.703189 32 1 0 1.458152 1.033898 -0.416963 33 1 0 11.000436 -1.058182 -0.799506 34 1 0 11.425858 -2.146141 0.400942 35 1 0 9.425538 -3.586506 0.938338 36 1 0 8.128439 -2.664680 1.476849 37 1 0 -7.514706 0.230578 -1.150288 38 1 0 -6.805203 0.195717 0.465475 39 1 0 -9.380546 -1.239636 -0.351279 40 1 0 -7.218504 -2.260443 -1.347797 41 1 0 -6.642552 -2.309778 0.325875 42 1 0 -9.599359 -1.717273 1.900903 43 1 0 -8.376261 -0.749637 2.339918 44 1 0 -10.349346 2.077287 -0.425967 45 1 0 -3.637456 -0.684909 -0.644191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408463 0.0291884 0.0281457 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1524.5913294542 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14255797 A.U. after 9 cycles Convg = 0.7692D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000185383 RMS 0.000025719 Step number 31 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 1.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00086 0.00129 0.00226 0.00234 Eigenvalues --- 0.00235 0.00271 0.00302 0.00364 0.00483 Eigenvalues --- 0.00604 0.01154 0.01455 0.01637 0.01781 Eigenvalues --- 0.02086 0.02663 0.02743 0.02902 0.03220 Eigenvalues --- 0.03416 0.03449 0.03516 0.03609 0.03714 Eigenvalues --- 0.03779 0.03918 0.04021 0.04241 0.04549 Eigenvalues --- 0.04566 0.04613 0.04678 0.04701 0.04749 Eigenvalues --- 0.04771 0.04864 0.05069 0.05328 0.05452 Eigenvalues --- 0.05767 0.06048 0.06191 0.06591 0.06639 Eigenvalues --- 0.08094 0.08300 0.08329 0.09755 0.11483 Eigenvalues --- 0.12039 0.12204 0.12249 0.13059 0.13520 Eigenvalues --- 0.14103 0.14136 0.15807 0.15929 0.15990 Eigenvalues --- 0.15996 0.16024 0.16049 0.16114 0.16136 Eigenvalues --- 0.16445 0.16820 0.17337 0.17841 0.19075 Eigenvalues --- 0.19191 0.19587 0.21732 0.21930 0.22086 Eigenvalues --- 0.22247 0.23086 0.24363 0.24782 0.24965 Eigenvalues --- 0.25092 0.25203 0.25628 0.26183 0.27108 Eigenvalues --- 0.27387 0.27458 0.27567 0.27847 0.28097 Eigenvalues --- 0.29518 0.34237 0.34256 0.34290 0.34305 Eigenvalues --- 0.34337 0.34372 0.34390 0.34399 0.34419 Eigenvalues --- 0.34447 0.34466 0.34504 0.35587 0.36250 Eigenvalues --- 0.36619 0.37645 0.38007 0.43988 0.44004 Eigenvalues --- 0.44015 0.44287 0.46677 0.49165 0.53473 Eigenvalues --- 0.59873 0.61108 0.61162 0.63372 0.64661 Eigenvalues --- 0.68756 0.75434 0.76967 0.78752 0.89221 Eigenvalues --- 0.91724 0.93899 0.94513 1.003981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.493 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.61071 -0.42973 -0.59667 0.24171 0.37168 DIIS coeff's: -0.20779 0.03179 -0.11162 0.08992 Cosine: 0.535 > 0.500 Length: 3.376 GDIIS step was calculated using 9 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.01577703 RMS(Int)= 0.00001703 Iteration 2 RMS(Cart)= 0.00002195 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001619 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89421 -0.00000 -0.00006 0.00003 -0.00004 2.89417 R2 2.89499 0.00001 0.00003 0.00002 0.00005 2.89504 R3 2.07571 -0.00000 0.00001 0.00001 0.00001 2.07572 R4 2.06725 0.00000 0.00001 -0.00000 0.00001 2.06726 R5 2.92237 -0.00002 0.00000 -0.00004 -0.00003 2.92234 R6 2.07343 0.00002 -0.00003 0.00002 -0.00001 2.07342 R7 2.07985 -0.00000 -0.00001 0.00001 -0.00000 2.07984 R8 2.74523 -0.00008 -0.00016 -0.00004 -0.00020 2.74503 R9 2.08689 0.00002 0.00003 0.00002 0.00005 2.08694 R10 2.09514 0.00002 0.00009 -0.00002 0.00007 2.09521 R11 2.89229 -0.00008 -0.00010 -0.00003 -0.00012 2.89217 R12 2.75604 0.00007 0.00008 0.00002 0.00010 2.75615 R13 2.07345 -0.00000 0.00003 0.00001 0.00004 2.07349 R14 2.41855 0.00004 0.00023 -0.00002 0.00020 2.41876 R15 2.29127 -0.00002 -0.00005 -0.00000 -0.00005 2.29121 R16 2.56409 0.00008 0.00010 0.00001 0.00011 2.56420 R17 1.92575 0.00002 -0.00003 0.00003 -0.00001 1.92574 R18 1.92845 0.00001 -0.00002 0.00001 -0.00001 1.92843 R19 2.64872 0.00004 -0.00042 0.00012 -0.00030 2.64842 R20 2.64008 -0.00019 -0.00033 -0.00017 -0.00050 2.63958 R21 1.84469 -0.00007 -0.00031 0.00007 -0.00025 1.84444 R22 11.78789 0.00006 0.04631 0.02882 0.07514 11.86303 R23 1.91709 -0.00000 0.00005 -0.00000 0.00005 1.91714 R24 1.91970 -0.00001 0.00004 0.00001 0.00005 1.91975 R25 1.91567 -0.00000 -0.00007 -0.00007 -0.00014 1.91553 R26 1.91195 0.00000 -0.00005 -0.00006 -0.00011 1.91184 R27 2.92201 0.00001 0.00012 0.00000 0.00012 2.92213 R28 2.90445 -0.00003 -0.00010 -0.00007 -0.00017 2.90428 R29 2.07035 -0.00000 0.00001 -0.00000 0.00001 2.07035 R30 2.07184 0.00000 -0.00004 0.00001 -0.00003 2.07181 R31 2.89344 -0.00009 -0.00040 -0.00003 -0.00044 2.89301 R32 2.75513 0.00006 0.00005 0.00009 0.00014 2.75528 R33 2.07283 0.00001 -0.00004 0.00000 -0.00004 2.07280 R34 2.85533 0.00002 0.00001 0.00001 0.00002 2.85535 R35 2.06673 0.00001 0.00003 0.00001 0.00004 2.06677 R36 2.07166 0.00000 0.00004 0.00002 0.00005 2.07172 R37 2.28969 -0.00001 -0.00009 -0.00000 -0.00009 2.28960 R38 2.55921 0.00014 0.00053 0.00005 0.00058 2.55979 R39 1.92512 0.00001 -0.00002 0.00001 -0.00001 1.92511 R40 1.92856 0.00001 -0.00001 0.00000 -0.00000 1.92856 R41 2.28836 -0.00003 -0.00011 0.00002 -0.00009 2.28828 R42 2.57167 -0.00003 0.00020 -0.00005 0.00015 2.57182 R43 1.84505 -0.00000 -0.00015 0.00003 -0.00011 1.84494 R44 11.79518 0.00002 0.04458 0.02777 0.07234 11.86752 R45 1.84382 -0.00006 -0.00030 0.00006 -0.00023 1.84358 A1 1.96831 -0.00000 -0.00000 0.00003 0.00003 1.96833 A2 1.91649 -0.00000 0.00004 -0.00005 -0.00001 1.91648 A3 1.91574 0.00001 -0.00007 0.00006 -0.00001 1.91573 A4 1.89365 0.00000 -0.00002 0.00003 0.00001 1.89366 A5 1.90570 -0.00000 0.00003 -0.00005 -0.00002 1.90568 A6 1.86071 -0.00000 0.00002 -0.00003 -0.00000 1.86071 A7 1.97116 0.00001 -0.00010 0.00005 -0.00005 1.97110 A8 1.92434 -0.00001 0.00007 -0.00002 0.00005 1.92439 A9 1.91979 -0.00000 0.00001 -0.00006 -0.00006 1.91973 A10 1.89633 -0.00000 0.00006 0.00002 0.00008 1.89641 A11 1.88787 -0.00000 -0.00006 0.00004 -0.00001 1.88786 A12 1.86067 -0.00000 0.00003 -0.00004 -0.00001 1.86066 A13 1.92264 0.00002 0.00015 0.00000 0.00015 1.92279 A14 1.89952 -0.00001 -0.00008 0.00001 -0.00007 1.89945 A15 1.89787 -0.00001 -0.00010 0.00001 -0.00009 1.89778 A16 1.93229 0.00000 -0.00008 0.00003 -0.00005 1.93224 A17 1.95830 0.00000 0.00019 -0.00003 0.00016 1.95846 A18 1.85102 -0.00000 -0.00010 -0.00002 -0.00012 1.85090 A19 1.91089 -0.00001 0.00045 -0.00002 0.00043 1.91132 A20 1.93504 -0.00001 -0.00002 0.00001 -0.00001 1.93504 A21 1.88485 0.00001 -0.00000 -0.00004 -0.00005 1.88481 A22 1.96374 0.00002 -0.00013 0.00015 0.00001 1.96375 A23 1.87323 0.00000 -0.00024 -0.00002 -0.00026 1.87297 A24 1.89333 -0.00001 -0.00006 -0.00009 -0.00015 1.89318 A25 2.08138 -0.00001 0.00004 -0.00007 -0.00003 2.08135 A26 2.18420 0.00002 0.00007 0.00010 0.00017 2.18437 A27 1.96292 -0.00001 0.00007 -0.00013 -0.00006 1.96286 A28 2.13593 -0.00001 -0.00013 0.00002 -0.00011 2.13582 A29 1.91023 -0.00001 -0.00001 -0.00000 -0.00002 1.91022 A30 1.88967 -0.00001 0.00004 0.00001 0.00005 1.88971 A31 1.83258 0.00000 0.00015 -0.00019 -0.00004 1.83254 A32 2.09446 -0.00001 -0.00003 0.00004 0.00001 2.09447 A33 2.23011 0.00000 -0.00009 -0.00003 -0.00012 2.22999 A34 1.95861 0.00001 0.00012 -0.00001 0.00011 1.95871 A35 1.85124 -0.00001 -0.00005 -0.00001 -0.00007 1.85117 A36 2.31056 -0.00005 -0.00121 -0.00073 -0.00193 2.30863 A37 0.46361 -0.00004 -0.00107 -0.00066 -0.00173 0.46188 A38 1.91763 -0.00001 -0.00027 -0.00005 -0.00032 1.91731 A39 1.97835 -0.00000 0.00012 -0.00002 0.00010 1.97845 A40 1.94040 0.00001 -0.00034 0.00001 -0.00032 1.94007 A41 1.99186 0.00001 0.00050 -0.00000 0.00050 1.99235 A42 2.00185 0.00001 0.00060 0.00015 0.00074 2.00259 A43 1.95608 -0.00000 0.00071 0.00012 0.00083 1.95690 A44 1.94663 -0.00002 -0.00015 -0.00003 -0.00018 1.94646 A45 1.90420 0.00001 0.00003 0.00002 0.00005 1.90426 A46 1.90003 0.00000 0.00000 -0.00005 -0.00005 1.89998 A47 1.92660 0.00001 -0.00004 0.00012 0.00008 1.92669 A48 1.91254 0.00001 0.00018 -0.00005 0.00013 1.91268 A49 1.87212 -0.00001 -0.00003 -0.00001 -0.00004 1.87208 A50 1.90425 0.00003 -0.00023 -0.00003 -0.00026 1.90399 A51 1.92878 -0.00001 -0.00008 0.00002 -0.00006 1.92872 A52 1.88945 -0.00001 0.00006 -0.00000 0.00005 1.88950 A53 1.96671 -0.00001 0.00002 0.00002 0.00004 1.96675 A54 1.87649 -0.00001 0.00012 0.00002 0.00014 1.87663 A55 1.89594 0.00000 0.00013 -0.00004 0.00009 1.89603 A56 1.98361 0.00003 0.00063 0.00008 0.00071 1.98432 A57 1.93886 -0.00000 0.00005 0.00001 0.00006 1.93892 A58 1.89056 -0.00000 -0.00003 0.00006 0.00003 1.89059 A59 1.86855 -0.00001 -0.00006 -0.00002 -0.00008 1.86847 A60 1.89617 -0.00001 -0.00041 -0.00001 -0.00042 1.89575 A61 1.88338 -0.00000 -0.00024 -0.00013 -0.00037 1.88301 A62 2.17906 0.00004 0.00024 0.00005 0.00029 2.17935 A63 1.95899 0.00000 -0.00010 0.00001 -0.00009 1.95890 A64 2.14495 -0.00004 -0.00016 -0.00006 -0.00021 2.14474 A65 1.91374 -0.00001 0.00012 -0.00001 0.00011 1.91385 A66 1.89017 -0.00000 0.00007 -0.00010 -0.00003 1.89015 A67 1.83634 -0.00000 0.00024 -0.00009 0.00015 1.83649 A68 2.19919 -0.00001 0.00007 -0.00016 -0.00009 2.19910 A69 1.95453 -0.00001 -0.00001 0.00009 0.00008 1.95461 A70 2.12940 0.00002 -0.00006 0.00006 0.00000 2.12940 A71 1.85861 -0.00002 -0.00027 0.00000 -0.00027 1.85834 A72 2.29896 0.00003 0.00070 0.00040 0.00111 2.30007 A73 1.84433 0.00002 -0.00002 0.00001 -0.00001 1.84431 A74 0.45515 0.00001 0.00076 0.00043 0.00122 0.45638 A75 2.67162 0.00005 0.00141 0.00088 0.00234 2.67396 A76 2.68279 -0.00002 -0.00099 -0.00057 -0.00154 2.68125 D1 3.09719 -0.00000 -0.00031 0.00012 -0.00019 3.09699 D2 -1.06089 0.00000 -0.00026 0.00017 -0.00009 -1.06098 D3 0.98622 -0.00000 -0.00017 0.00007 -0.00010 0.98611 D4 -1.07190 0.00000 -0.00031 0.00014 -0.00017 -1.07208 D5 1.05320 0.00000 -0.00026 0.00019 -0.00007 1.05313 D6 3.10031 -0.00000 -0.00018 0.00009 -0.00008 3.10023 D7 0.96821 0.00000 -0.00030 0.00011 -0.00019 0.96802 D8 3.09332 0.00000 -0.00025 0.00016 -0.00008 3.09323 D9 -1.14276 -0.00000 -0.00016 0.00007 -0.00010 -1.14286 D10 3.14042 -0.00000 0.00037 -0.00023 0.00014 3.14056 D11 -1.02126 0.00001 0.00031 -0.00018 0.00013 -1.02113 D12 0.98772 -0.00001 0.00009 -0.00019 -0.00010 0.98762 D13 1.01338 -0.00000 0.00033 -0.00021 0.00013 1.01351 D14 3.13489 0.00001 0.00028 -0.00016 0.00011 3.13500 D15 -1.13932 -0.00001 0.00006 -0.00017 -0.00011 -1.13943 D16 -1.00813 0.00000 0.00030 -0.00017 0.00013 -1.00800 D17 1.11337 0.00001 0.00024 -0.00012 0.00012 1.11350 D18 3.12235 -0.00000 0.00003 -0.00013 -0.00011 3.12225 D19 2.99840 0.00000 -0.00033 0.00038 0.00004 2.99845 D20 -1.10796 0.00001 -0.00020 0.00056 0.00036 -1.10760 D21 0.96406 -0.00000 -0.00028 0.00043 0.00015 0.96421 D22 0.85759 0.00000 -0.00039 0.00035 -0.00004 0.85755 D23 3.03441 0.00001 -0.00026 0.00054 0.00028 3.03469 D24 -1.17675 -0.00000 -0.00034 0.00041 0.00006 -1.17669 D25 -1.15577 0.00000 -0.00043 0.00036 -0.00007 -1.15584 D26 1.02105 0.00001 -0.00030 0.00055 0.00025 1.02129 D27 3.09307 -0.00000 -0.00038 0.00042 0.00003 3.09311 D28 -2.89355 -0.00000 0.00155 0.00051 0.00205 -2.89150 D29 1.28775 -0.00000 0.00160 0.00047 0.00208 1.28982 D30 -0.77652 -0.00000 0.00166 0.00050 0.00216 -0.77436 D31 1.87753 -0.00004 0.00314 -0.00072 0.00242 1.87995 D32 -1.24705 -0.00003 0.00272 -0.00013 0.00260 -1.24445 D33 -0.28252 -0.00003 0.00293 -0.00083 0.00210 -0.28042 D34 2.87609 -0.00002 0.00252 -0.00024 0.00228 2.87837 D35 -2.36398 -0.00003 0.00323 -0.00079 0.00244 -2.36153 D36 0.79463 -0.00002 0.00282 -0.00020 0.00262 0.79725 D37 2.99424 0.00002 -0.00178 0.00109 -0.00069 2.99355 D38 -1.30050 0.00001 -0.00159 0.00087 -0.00072 -1.30123 D39 -1.14237 0.00001 -0.00131 0.00119 -0.00012 -1.14250 D40 0.84607 0.00000 -0.00112 0.00096 -0.00016 0.84591 D41 0.92734 0.00002 -0.00173 0.00119 -0.00054 0.92680 D42 2.91578 0.00001 -0.00154 0.00097 -0.00057 2.91521 D43 3.01763 -0.00000 -0.00074 0.00015 -0.00058 3.01705 D44 -0.12776 -0.00000 -0.00070 0.00004 -0.00065 -0.12842 D45 3.11377 -0.00003 0.00014 -0.00047 -0.00034 3.11343 D46 -3.09601 -0.00003 0.00061 -0.00009 0.00053 -3.09548 D47 -0.01135 -0.00002 -0.00026 0.00010 -0.00017 -0.01152 D48 0.06205 -0.00002 0.00021 0.00048 0.00070 0.06276 D49 0.15166 -0.00001 -0.00289 -0.00063 -0.00352 0.14814 D50 2.33436 -0.00000 -0.00345 -0.00067 -0.00412 2.33024 D51 -2.98669 -0.00002 -0.00292 -0.00053 -0.00346 -2.99015 D52 -0.80398 -0.00001 -0.00348 -0.00058 -0.00406 -0.80805 D53 2.53743 -0.00000 0.00196 -0.00001 0.00195 2.53938 D54 0.24686 -0.00002 -0.00019 -0.00034 -0.00052 0.24634 D55 -0.60772 -0.00000 0.00199 -0.00011 0.00188 -0.60584 D56 -2.89828 -0.00002 -0.00015 -0.00044 -0.00059 -2.89888 D57 3.07723 -0.00001 -0.00172 -0.00102 -0.00269 3.07454 D58 0.05706 0.00000 -0.00051 -0.00014 -0.00059 0.05647 D59 -0.54057 0.00000 0.00214 0.00019 0.00231 -0.53826 D60 -0.38232 0.00001 0.00354 0.00123 0.00477 -0.37755 D61 -3.04564 -0.00000 0.00062 -0.00052 0.00010 -3.04555 D62 1.06590 -0.00000 0.00081 -0.00055 0.00026 1.06617 D63 -1.00847 -0.00000 0.00067 -0.00051 0.00015 -1.00832 D64 -0.91274 0.00000 0.00050 -0.00037 0.00012 -0.91262 D65 -3.08438 0.00000 0.00068 -0.00040 0.00029 -3.08409 D66 1.12443 0.00000 0.00054 -0.00037 0.00018 1.12461 D67 1.12509 0.00000 0.00048 -0.00040 0.00008 1.12517 D68 -1.04655 -0.00000 0.00067 -0.00042 0.00024 -1.04630 D69 -3.12092 0.00000 0.00053 -0.00039 0.00014 -3.12078 D70 -3.06746 0.00000 0.00050 0.00004 0.00053 -3.06693 D71 1.10722 -0.00000 0.00008 0.00001 0.00008 1.10731 D72 -0.95841 0.00000 0.00036 0.00012 0.00048 -0.95793 D73 1.09577 0.00000 0.00058 -0.00005 0.00053 1.09630 D74 -1.01273 -0.00000 0.00016 -0.00008 0.00008 -1.01265 D75 -3.07836 0.00000 0.00045 0.00003 0.00048 -3.07789 D76 -0.96232 -0.00000 0.00053 -0.00009 0.00044 -0.96188 D77 -3.07082 -0.00001 0.00011 -0.00012 -0.00001 -3.07083 D78 1.14673 -0.00000 0.00040 -0.00001 0.00039 1.14712 D79 -1.85379 -0.00002 0.00298 0.00010 0.00308 -1.85070 D80 1.26748 -0.00002 0.00224 0.00020 0.00244 1.26992 D81 0.29540 -0.00002 0.00273 0.00012 0.00285 0.29825 D82 -2.86651 -0.00002 0.00198 0.00023 0.00221 -2.86431 D83 2.38400 -0.00003 0.00298 0.00010 0.00308 2.38708 D84 -0.77792 -0.00003 0.00223 0.00021 0.00244 -0.77548 D85 -2.94511 0.00001 0.00042 0.00043 0.00085 -2.94426 D86 1.34310 0.00002 0.00003 0.00060 0.00063 1.34372 D87 1.20263 -0.00001 0.00077 0.00043 0.00119 1.20382 D88 -0.79235 -0.00001 0.00037 0.00060 0.00097 -0.79138 D89 -0.87468 0.00000 0.00052 0.00041 0.00093 -0.87375 D90 -2.86966 0.00001 0.00013 0.00058 0.00071 -2.86895 D91 -2.21630 -0.00001 -0.00466 -0.00142 -0.00609 -2.22239 D92 0.93854 -0.00002 -0.00445 -0.00113 -0.00558 0.93296 D93 -0.06877 -0.00001 -0.00423 -0.00138 -0.00560 -0.07437 D94 3.08607 -0.00001 -0.00401 -0.00109 -0.00510 3.08097 D95 1.96098 -0.00002 -0.00475 -0.00154 -0.00629 1.95469 D96 -1.16737 -0.00002 -0.00453 -0.00125 -0.00578 -1.17314 D97 -3.10516 -0.00002 0.00079 -0.00013 0.00066 -3.10451 D98 0.01656 -0.00002 0.00006 -0.00002 0.00004 0.01660 D99 3.10596 -0.00002 -0.00251 -0.00137 -0.00385 3.10211 D100 3.13124 -0.00001 -0.00129 -0.00025 -0.00156 3.12968 D101 -0.02300 -0.00003 -0.00230 -0.00109 -0.00336 -0.02636 D102 0.00228 -0.00001 -0.00108 0.00003 -0.00107 0.00121 D103 -0.32459 0.00003 0.00550 0.00333 0.00881 -0.31578 D104 -0.37998 -0.00001 0.00291 0.00092 0.00394 -0.37604 D105 -3.03927 0.00002 0.00085 0.00140 0.00231 -3.03697 D106 0.05939 -0.00001 -0.00114 -0.00045 -0.00142 0.05797 Item Value Threshold Converged? Maximum Force 0.000185 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.046671 0.010000 NO RMS Displacement 0.015779 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531528 0.000000 3 C 1.531990 2.551333 0.000000 4 C 2.565735 1.546438 3.934584 0.000000 5 N 2.447768 3.820822 1.452609 5.013118 0.000000 6 C 3.891551 2.512911 5.061848 1.530470 6.298935 7 N 3.036397 2.475003 4.422581 1.458489 5.299615 8 C 3.635874 4.887803 2.359123 6.185907 1.279951 9 O 4.785942 3.394420 5.903786 2.439121 7.162989 10 O 4.353364 3.017711 5.381076 2.402201 6.633979 11 N 4.738530 6.114333 3.656656 7.296074 2.323038 12 N 4.347845 5.301705 2.854025 6.754800 2.404034 13 C 14.175565 12.758202 14.880733 12.216128 16.227894 14 C 15.600375 14.166560 16.259342 13.662110 17.623871 15 C 13.621542 12.259089 14.232872 11.847173 15.550852 16 C 16.278431 14.816327 17.021300 14.198776 18.397665 17 N 15.661529 14.215688 16.202853 13.848103 17.590996 18 C 12.222822 10.890833 12.868265 10.464575 14.162134 19 O 16.551122 15.058768 17.278151 14.451788 18.680045 20 O 16.683273 15.250144 17.511054 14.530204 18.854929 21 O 11.978950 10.731392 12.632108 10.310099 13.862787 22 O 11.344458 9.949045 12.008636 9.508256 13.348403 23 H 1.098425 2.166142 2.149735 2.823164 2.666946 24 H 1.093948 2.162253 2.155303 2.774190 2.673333 25 H 2.170985 1.097206 2.812202 2.163534 4.142994 26 H 2.170143 1.100606 2.776133 2.159657 4.119018 27 H 2.158418 2.775183 1.104363 4.201947 2.112882 28 H 2.160417 2.760261 1.108737 4.218634 2.134719 29 H 2.749819 2.154906 4.196353 1.097243 5.096444 30 H 3.904119 3.357720 5.355523 2.038471 6.156852 31 H 3.537492 2.776164 4.728912 2.025315 5.706856 32 H 5.255520 3.845814 6.216114 3.228637 7.518547 33 H 4.652943 6.130155 3.844621 7.152971 2.395912 34 H 5.529063 6.858470 4.339252 8.093615 3.081645 35 H 5.175801 6.126869 3.730902 7.568217 3.187203 36 H 4.007478 4.711033 2.508876 6.222339 2.616556 37 H 14.283474 12.888590 15.080207 12.234474 16.398800 38 H 13.567425 12.113740 14.279040 11.565132 15.653120 39 H 16.226505 14.826620 16.879017 14.328673 18.217238 40 H 14.295864 12.979828 14.903026 12.568754 16.184300 41 H 13.715024 12.342616 14.224062 12.050211 15.562571 42 H 16.646281 15.201808 17.161129 14.854288 18.550374 43 H 15.398147 13.923113 15.944323 13.547659 17.354869 44 H 17.145543 15.699505 18.012947 14.924708 19.362532 45 H 10.465866 9.095987 11.158448 8.643142 12.477699 6 7 8 9 10 6 C 0.000000 7 N 2.485765 0.000000 8 C 7.387452 6.543657 0.000000 9 O 1.212458 2.828237 8.256329 0.000000 10 O 1.356914 3.667283 7.615798 2.252349 0.000000 11 N 8.584961 7.554414 1.401485 9.478976 8.815117 12 N 7.759671 7.258796 1.396803 8.588364 7.878082 13 C 10.759401 13.143485 16.954322 10.480514 9.924073 14 C 12.189521 14.569579 18.321029 11.860928 11.383444 15 C 10.453332 12.902845 16.199573 10.331382 9.479746 16 C 12.698844 14.988268 19.161995 12.253636 12.010974 17 N 12.374824 14.778360 18.220908 12.031959 11.582049 18 C 9.109769 11.559355 14.831939 9.077474 8.081319 19 O 12.930986 15.168417 19.451951 12.388578 12.341880 20 O 13.054884 15.299252 19.662184 12.638668 12.354850 21 O 9.049351 11.471429 14.514169 9.166387 7.919904 22 O 8.092219 10.541058 14.058925 7.952879 7.164791 23 H 4.167699 3.441750 3.804508 5.205468 4.414583 24 H 4.222152 2.676613 3.937907 4.950749 4.944582 25 H 2.645850 3.405438 5.041222 3.646605 2.633053 26 H 2.778812 2.695602 5.103022 3.317676 3.481460 27 H 5.194392 4.525716 2.787190 5.852323 5.658810 28 H 5.127359 5.007895 2.626375 6.046945 5.174896 29 H 2.132088 2.084509 6.269880 3.175699 2.545023 30 H 2.734301 1.019057 7.420302 2.924772 3.880386 31 H 2.590746 1.020483 6.900004 2.538568 3.908751 32 H 1.877984 4.349869 8.468509 2.277847 0.976037 33 H 8.536761 7.270650 1.989759 9.422207 8.852568 34 H 9.359007 8.288995 2.031033 10.196499 9.630721 35 H 8.544993 8.150460 2.034026 9.423002 8.549265 36 H 7.085695 6.847295 2.038973 7.893718 7.144875 37 H 10.795686 13.127072 17.176074 10.526988 9.968763 38 H 10.076653 12.433818 16.403607 9.710579 9.330909 39 H 12.885360 15.284830 18.892124 12.629137 12.008781 40 H 11.217962 13.663512 16.809497 11.168773 10.182363 41 H 10.656372 13.126738 16.152280 10.523185 9.692718 42 H 13.381550 15.783607 19.158552 13.030790 12.589481 43 H 12.052902 14.411951 18.006228 11.624715 11.350928 44 H 13.441250 15.617752 20.204455 12.955078 12.819378 45 H 7.260186 9.714151 13.204017 7.206302 6.277648 11 12 13 14 15 11 N 0.000000 12 N 2.322969 0.000000 13 C 18.215639 16.760677 0.000000 14 C 19.599073 18.069718 1.546323 0.000000 15 C 17.435605 15.948230 1.536878 2.548907 0.000000 16 C 20.451608 18.971103 2.506654 1.530914 3.882199 17 N 19.526165 17.866173 2.469139 1.458029 2.981697 18 C 16.047266 14.635963 2.551738 3.912136 1.510986 19 O 20.769672 19.240478 3.372732 2.435664 4.751945 20 O 20.918720 19.549879 3.019985 2.397531 4.370111 21 O 15.673260 14.356537 3.560877 4.875158 2.429037 22 O 15.317407 13.872174 2.901381 4.318634 2.382289 23 H 4.724227 4.646161 14.219468 15.679632 13.616520 24 H 4.888162 4.824526 14.823985 16.250211 14.355654 25 H 6.306257 5.257339 12.121869 13.526433 11.522344 26 H 6.398100 5.359379 12.838544 14.193762 12.394899 27 H 4.116838 2.985609 14.965392 16.299620 14.369210 28 H 3.952365 2.711025 14.333836 15.697555 13.597573 29 H 7.264700 6.948764 12.322716 13.809084 11.902732 30 H 8.362949 8.196688 13.005316 14.445203 12.843633 31 H 7.981779 7.493457 13.018643 14.397354 12.842363 32 H 9.702245 8.643432 9.013261 10.460200 8.622673 33 H 1.014505 3.192901 18.460618 19.874047 17.730523 34 H 1.015887 2.513234 18.959232 20.317165 18.175720 35 H 2.459551 1.013655 17.207012 18.504827 16.322835 36 H 3.219580 1.011702 15.826910 17.118165 15.016702 37 H 18.408973 17.066349 1.095584 2.168050 2.176153 38 H 17.692249 16.213305 1.096356 2.165461 2.166515 39 H 20.143295 18.639117 2.158051 1.096878 2.749946 40 H 18.009978 16.562557 2.183553 2.834947 1.093686 41 H 17.411436 15.810656 2.150174 2.725243 1.096307 42 H 20.465280 18.772534 3.351112 2.040314 3.833275 43 H 19.335503 17.653136 2.790652 2.025260 3.510025 44 H 21.468074 20.121759 3.842606 3.228584 5.266895 45 H 14.444550 13.061454 3.797363 5.258391 3.205375 16 17 18 19 20 16 C 0.000000 17 N 2.488244 0.000000 18 C 5.058185 4.348913 0.000000 19 O 1.211605 2.828899 5.869463 0.000000 20 O 1.354585 3.662907 5.419793 2.255013 0.000000 21 O 6.025833 5.396723 1.210904 6.929593 6.208708 22 O 5.260092 4.594395 1.360949 5.843868 5.768112 23 H 16.387103 15.813213 12.174640 16.734515 16.722106 24 H 16.850651 16.338949 12.966276 17.082416 17.234735 25 H 14.264563 13.546752 10.144647 14.555893 14.718620 26 H 14.809491 14.158938 11.092441 14.967633 15.319271 27 H 17.028740 16.171883 13.058008 17.211151 17.583120 28 H 16.537361 15.606854 12.239399 16.833192 17.048681 29 H 14.374298 14.078695 10.469364 14.710235 14.623357 30 H 14.789816 14.746372 11.503146 14.983014 15.022245 31 H 14.772463 14.543298 11.559658 14.874372 15.145871 32 H 11.065891 10.654826 7.258155 11.377253 11.434057 33 H 20.677056 19.864422 16.316476 20.999218 21.094984 34 H 21.176275 20.191171 16.812274 21.462977 21.684457 35 H 19.464044 18.284485 15.015786 19.769847 20.043632 36 H 18.025424 16.890076 13.725562 18.283755 18.629212 37 H 2.668245 3.405162 2.837285 3.661947 2.663836 38 H 2.764499 2.708837 2.766695 3.284068 3.471253 39 H 2.134954 2.085914 4.185964 3.181117 2.535358 40 H 4.196947 3.409138 2.109174 5.214062 4.470175 41 H 4.166849 2.575280 2.131359 4.861385 4.919664 42 H 2.767792 1.018726 5.266329 2.980801 3.894111 43 H 2.573261 1.020548 4.688146 2.504015 3.892216 44 H 1.881002 4.353951 6.250307 2.290799 0.976299 45 H 6.160114 5.567095 1.876493 6.748384 6.577328 21 22 23 24 25 21 O 0.000000 22 O 2.250628 0.000000 23 H 11.827489 11.387812 0.000000 24 H 12.759650 12.040648 1.757918 0.000000 25 H 9.941200 9.263628 2.507944 3.072611 0.000000 26 H 11.046042 10.065211 3.077684 2.536510 1.762244 27 H 12.919899 12.121977 3.059275 2.501955 3.143578 28 H 11.968020 11.440684 2.505069 3.064484 2.566762 29 H 10.196090 9.618180 2.558352 3.030900 2.517496 30 H 11.406692 10.502656 4.119076 3.521352 4.176217 31 H 11.576902 10.462748 4.161575 3.163605 3.700011 32 H 7.186899 6.280022 5.375603 5.825042 3.433191 33 H 15.930296 15.574291 4.558146 4.622117 6.452159 34 H 16.470201 16.061364 5.632146 5.618642 7.068386 35 H 14.686081 14.320387 5.332421 5.708750 5.971803 36 H 13.480892 12.946668 4.399370 4.632025 4.547727 37 H 3.611331 3.273956 14.270229 14.899908 12.288055 38 H 3.907067 2.565117 13.678934 14.176332 11.527808 39 H 4.951120 4.883831 16.247467 16.909301 14.145903 40 H 2.545470 3.286618 14.224582 15.057966 12.208661 41 H 3.069277 2.697448 13.769783 14.475453 11.576690 42 H 6.252324 5.594417 16.804018 17.330258 14.524361 43 H 5.830891 4.637123 15.612485 16.033457 13.305875 44 H 7.059513 6.474798 17.209008 17.648809 15.222057 45 H 2.267941 0.975582 10.471232 11.172332 8.400287 26 27 28 29 30 26 H 0.000000 27 H 2.543659 0.000000 28 H 3.066037 1.768029 0.000000 29 H 3.054334 4.711751 4.408788 0.000000 30 H 3.658370 5.524624 5.914983 2.325599 0.000000 31 H 2.582157 4.593408 5.320075 2.916821 1.618040 32 H 4.129385 6.401502 5.966567 3.458689 4.479888 33 H 6.476842 4.370213 4.334578 7.058744 8.008749 34 H 7.019687 4.593326 4.641068 8.143042 9.128552 35 H 6.254975 3.965048 3.421830 7.679735 9.066735 36 H 4.709422 2.542757 2.103010 6.487940 7.806130 37 H 13.033237 15.217703 14.569397 12.271476 12.909513 38 H 12.126316 14.304088 13.778357 11.748906 12.307174 39 H 14.911649 16.971444 16.278899 14.410877 15.151859 40 H 13.178901 15.096844 14.232786 12.550331 13.588650 41 H 12.408756 14.302749 13.554453 12.176248 13.144835 42 H 15.130688 17.117597 16.550876 15.090865 15.756753 43 H 13.798964 15.853464 15.394051 13.847425 14.385202 44 H 15.740562 18.058745 17.597245 15.042693 15.303130 45 H 9.271454 11.318492 10.594247 8.707848 9.679385 31 32 33 34 35 31 H 0.000000 32 H 4.433183 0.000000 33 H 7.759160 9.774133 0.000000 34 H 8.635200 10.493088 1.674883 0.000000 35 H 8.429946 9.307744 3.448116 2.524637 0.000000 36 H 7.024705 7.856729 4.001245 3.508190 1.680306 37 H 13.052964 9.077299 18.600697 19.189494 17.525466 38 H 12.245839 8.389735 17.929477 18.416187 16.706085 39 H 15.166603 11.113275 20.424581 20.877839 19.032228 40 H 13.661110 9.366488 18.307240 18.767348 16.891052 41 H 13.014498 8.832838 17.761482 18.108301 16.167788 42 H 15.536630 11.663837 20.821147 21.118157 19.175064 43 H 14.114591 10.403422 19.665525 19.980013 18.114546 44 H 15.432859 11.891592 21.617978 22.232225 20.649439 45 H 9.690474 5.421361 14.681752 15.208818 13.511133 36 37 38 39 40 36 H 0.000000 37 H 16.158646 0.000000 38 H 15.271718 1.764988 0.000000 39 H 17.696907 2.506459 3.059383 0.000000 40 H 15.647041 2.516362 3.080865 2.590069 0.000000 41 H 14.856261 3.064831 2.514863 3.016028 1.770489 42 H 17.791273 4.177445 3.677984 2.312579 4.063748 43 H 16.670536 3.726411 2.622363 2.913977 4.150419 44 H 19.204572 3.460123 4.111131 3.455681 5.427993 45 H 12.154273 4.014736 3.469532 5.776762 3.974967 41 42 43 44 45 41 H 0.000000 42 H 3.401165 0.000000 43 H 3.082044 1.620280 0.000000 44 H 5.792121 4.513972 4.419505 0.000000 45 H 3.552329 6.563914 5.601078 7.260972 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.715408 0.638656 -0.282536 2 6 0 5.269411 0.834764 0.182453 3 6 0 7.439052 -0.473453 0.483328 4 6 0 4.555159 1.997987 -0.544339 5 7 0 8.801018 -0.611691 -0.002482 6 6 0 3.069832 1.996028 -0.175369 7 7 0 5.202440 3.271045 -0.248467 8 6 0 9.473821 -1.654656 0.310306 9 8 0 2.529295 2.804458 0.548727 10 8 0 2.397641 0.959305 -0.736245 11 7 0 10.730716 -1.877445 -0.268261 12 7 0 9.117053 -2.666474 1.204733 13 6 0 -7.423371 -0.381364 -0.248859 14 6 0 -8.819005 -0.639933 0.364707 15 6 0 -6.701140 -1.696590 -0.581364 16 6 0 -9.541817 0.697363 0.546028 17 7 0 -8.698666 -1.387590 1.610651 18 6 0 -5.291179 -1.503470 -1.089100 19 8 0 -9.715822 1.252118 1.609022 20 8 0 -9.954001 1.221300 -0.633165 21 8 0 -4.833554 -1.963647 -2.111403 22 8 0 -4.544576 -0.742628 -0.243001 23 1 0 6.732037 0.392463 -1.352886 24 1 0 7.270847 1.574136 -0.168146 25 1 0 4.691766 -0.084739 0.025286 26 1 0 5.246317 1.039857 1.263535 27 1 0 7.431505 -0.227917 1.560023 28 1 0 6.859501 -1.412897 0.379107 29 1 0 4.623616 1.815879 -1.624197 30 1 0 4.807794 3.998577 -0.842966 31 1 0 4.953068 3.543298 0.702889 32 1 0 1.476552 1.032954 -0.421888 33 1 0 11.016642 -1.059893 -0.796536 34 1 0 11.442215 -2.146083 0.405259 35 1 0 9.440291 -3.589288 0.937471 36 1 0 8.142277 -2.667853 1.475567 37 1 0 -7.535841 0.230865 -1.150431 38 1 0 -6.824234 0.196830 0.464388 39 1 0 -9.402231 -1.236712 -0.347222 40 1 0 -7.242912 -2.260741 -1.345801 41 1 0 -6.665182 -2.309239 0.327073 42 1 0 -9.618110 -1.712281 1.905610 43 1 0 -8.394229 -0.744375 2.342164 44 1 0 -10.368843 2.080124 -0.424627 45 1 0 -3.659645 -0.687115 -0.649911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4402774 0.0290539 0.0280187 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1523.7384711833 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14256448 A.U. after 9 cycles Convg = 0.5749D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000208670 RMS 0.000024341 Step number 32 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00061 0.00130 0.00226 0.00234 Eigenvalues --- 0.00235 0.00270 0.00279 0.00364 0.00450 Eigenvalues --- 0.00606 0.00818 0.01430 0.01686 0.01813 Eigenvalues --- 0.02093 0.02668 0.02788 0.03020 0.03213 Eigenvalues --- 0.03415 0.03424 0.03516 0.03613 0.03730 Eigenvalues --- 0.03779 0.03906 0.03993 0.04241 0.04549 Eigenvalues --- 0.04589 0.04615 0.04678 0.04730 0.04768 Eigenvalues --- 0.04771 0.04867 0.05105 0.05325 0.05451 Eigenvalues --- 0.05766 0.06021 0.06293 0.06592 0.06647 Eigenvalues --- 0.08091 0.08300 0.08329 0.09758 0.11471 Eigenvalues --- 0.12039 0.12203 0.12248 0.13069 0.13536 Eigenvalues --- 0.13923 0.14103 0.15767 0.15904 0.15972 Eigenvalues --- 0.16002 0.16019 0.16055 0.16129 0.16135 Eigenvalues --- 0.16468 0.16833 0.17318 0.17807 0.19061 Eigenvalues --- 0.19181 0.19597 0.21712 0.21924 0.22115 Eigenvalues --- 0.22246 0.23042 0.24326 0.24860 0.24953 Eigenvalues --- 0.25039 0.25251 0.25612 0.26325 0.27187 Eigenvalues --- 0.27414 0.27445 0.27574 0.27851 0.28089 Eigenvalues --- 0.29522 0.34098 0.34241 0.34271 0.34297 Eigenvalues --- 0.34315 0.34368 0.34391 0.34396 0.34416 Eigenvalues --- 0.34439 0.34449 0.34509 0.35076 0.35792 Eigenvalues --- 0.36694 0.37648 0.38062 0.43989 0.44000 Eigenvalues --- 0.44015 0.44287 0.46537 0.49173 0.54936 Eigenvalues --- 0.60071 0.61093 0.61180 0.63072 0.65433 Eigenvalues --- 0.70102 0.76214 0.77109 0.78743 0.89212 Eigenvalues --- 0.92168 0.93899 0.94575 1.014271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.467 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.80428 -1.70612 -1.26901 1.13056 0.81219 DIIS coeff's: -1.09561 0.25950 0.07546 -0.01714 0.09171 DIIS coeff's: -0.10341 -0.02915 0.05925 -0.04091 0.03378 DIIS coeff's: -0.01844 0.01813 -0.00746 0.00377 -0.00735 DIIS coeff's: 0.01120 -0.00323 -0.00197 Cosine: 0.577 > 0.500 Length: 3.800 GDIIS step was calculated using 23 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.01948705 RMS(Int)= 0.00002507 Iteration 2 RMS(Cart)= 0.00006248 RMS(Int)= 0.00001888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89417 0.00000 -0.00002 0.00001 -0.00001 2.89415 R2 2.89504 0.00000 0.00011 -0.00002 0.00009 2.89513 R3 2.07572 -0.00000 -0.00000 -0.00000 -0.00000 2.07572 R4 2.06726 -0.00000 -0.00001 0.00000 -0.00001 2.06725 R5 2.92234 -0.00002 -0.00018 0.00007 -0.00012 2.92222 R6 2.07342 0.00001 0.00008 -0.00001 0.00007 2.07349 R7 2.07984 0.00000 -0.00001 0.00002 0.00000 2.07985 R8 2.74503 -0.00004 -0.00043 0.00006 -0.00037 2.74466 R9 2.08694 0.00001 0.00014 -0.00005 0.00010 2.08704 R10 2.09521 0.00000 0.00011 -0.00001 0.00010 2.09531 R11 2.89217 -0.00005 -0.00049 -0.00000 -0.00049 2.89168 R12 2.75615 0.00004 0.00045 -0.00013 0.00032 2.75646 R13 2.07349 -0.00000 0.00002 -0.00005 -0.00003 2.07346 R14 2.41876 -0.00003 0.00022 -0.00001 0.00022 2.41897 R15 2.29121 0.00001 -0.00003 -0.00002 -0.00005 2.29116 R16 2.56420 0.00006 0.00025 -0.00000 0.00025 2.56444 R17 1.92574 0.00002 0.00005 0.00001 0.00006 1.92580 R18 1.92843 0.00002 0.00003 0.00002 0.00006 1.92849 R19 2.64842 0.00021 -0.00002 0.00007 0.00005 2.64848 R20 2.63958 -0.00010 -0.00089 -0.00003 -0.00092 2.63866 R21 1.84444 0.00005 -0.00016 0.00002 -0.00015 1.84429 R22 11.86303 0.00006 0.05496 0.03300 0.08796 11.95100 R23 1.91714 -0.00001 -0.00001 0.00002 0.00001 1.91715 R24 1.91975 -0.00001 -0.00008 0.00006 -0.00001 1.91974 R25 1.91553 0.00002 -0.00013 -0.00002 -0.00015 1.91538 R26 1.91184 0.00002 -0.00010 -0.00002 -0.00012 1.91172 R27 2.92213 -0.00000 0.00020 -0.00007 0.00013 2.92226 R28 2.90428 -0.00001 -0.00041 0.00011 -0.00030 2.90398 R29 2.07035 -0.00000 -0.00003 0.00000 -0.00003 2.07032 R30 2.07181 0.00000 -0.00003 0.00000 -0.00003 2.07178 R31 2.89301 -0.00002 -0.00076 0.00014 -0.00062 2.89239 R32 2.75528 0.00003 0.00044 -0.00014 0.00030 2.75558 R33 2.07280 0.00001 0.00003 -0.00000 0.00002 2.07282 R34 2.85535 0.00002 0.00010 -0.00000 0.00009 2.85545 R35 2.06677 0.00000 0.00005 -0.00001 0.00004 2.06680 R36 2.07172 0.00001 0.00013 0.00000 0.00013 2.07185 R37 2.28960 0.00004 -0.00012 0.00005 -0.00007 2.28953 R38 2.55979 -0.00005 0.00077 -0.00007 0.00071 2.56050 R39 1.92511 0.00001 0.00007 -0.00005 0.00002 1.92513 R40 1.92856 0.00001 0.00006 -0.00004 0.00002 1.92858 R41 2.28828 0.00003 -0.00009 0.00002 -0.00007 2.28821 R42 2.57182 -0.00008 0.00007 -0.00007 0.00000 2.57183 R43 1.84494 0.00005 -0.00001 -0.00003 -0.00005 1.84489 R44 11.86752 0.00002 0.05269 0.03164 0.08433 11.95185 R45 1.84358 0.00005 -0.00021 0.00001 -0.00020 1.84338 A1 1.96833 -0.00001 0.00001 -0.00008 -0.00007 1.96826 A2 1.91648 0.00000 -0.00008 0.00011 0.00003 1.91652 A3 1.91573 0.00001 0.00012 -0.00005 0.00008 1.91581 A4 1.89366 0.00001 0.00007 -0.00002 0.00005 1.89371 A5 1.90568 0.00000 -0.00006 0.00007 0.00000 1.90568 A6 1.86071 -0.00000 -0.00006 -0.00002 -0.00008 1.86063 A7 1.97110 0.00002 0.00009 0.00008 0.00017 1.97127 A8 1.92439 -0.00001 -0.00010 -0.00002 -0.00012 1.92427 A9 1.91973 -0.00000 0.00004 0.00005 0.00009 1.91982 A10 1.89641 -0.00001 -0.00003 -0.00007 -0.00009 1.89632 A11 1.88786 -0.00000 0.00008 -0.00004 0.00004 1.88790 A12 1.86066 0.00000 -0.00009 -0.00002 -0.00011 1.86055 A13 1.92279 -0.00000 0.00013 0.00003 0.00016 1.92296 A14 1.89945 -0.00000 -0.00016 -0.00004 -0.00020 1.89925 A15 1.89778 -0.00000 -0.00013 0.00006 -0.00007 1.89771 A16 1.93224 0.00001 0.00017 -0.00012 0.00005 1.93229 A17 1.95846 0.00000 0.00018 0.00004 0.00022 1.95868 A18 1.85090 -0.00000 -0.00022 0.00003 -0.00019 1.85071 A19 1.91132 -0.00003 -0.00022 -0.00025 -0.00047 1.91085 A20 1.93504 0.00000 -0.00019 0.00001 -0.00018 1.93486 A21 1.88481 0.00001 0.00009 0.00005 0.00014 1.88494 A22 1.96375 0.00002 0.00002 0.00008 0.00010 1.96386 A23 1.87297 0.00002 0.00048 -0.00003 0.00044 1.87342 A24 1.89318 -0.00001 -0.00014 0.00015 0.00000 1.89318 A25 2.08135 0.00001 -0.00003 0.00002 -0.00001 2.08134 A26 2.18437 -0.00000 0.00024 -0.00003 0.00020 2.18457 A27 1.96286 -0.00001 -0.00021 0.00003 -0.00018 1.96269 A28 2.13582 0.00001 -0.00004 0.00001 -0.00003 2.13579 A29 1.91022 -0.00001 -0.00005 -0.00012 -0.00017 1.91005 A30 1.88971 -0.00001 -0.00025 0.00001 -0.00024 1.88948 A31 1.83254 0.00000 -0.00019 0.00011 -0.00007 1.83246 A32 2.09447 -0.00002 -0.00005 -0.00006 -0.00012 2.09435 A33 2.22999 0.00003 -0.00001 0.00007 0.00006 2.23006 A34 1.95871 -0.00001 0.00006 -0.00001 0.00006 1.95877 A35 1.85117 -0.00000 -0.00021 0.00008 -0.00014 1.85103 A36 2.30863 -0.00005 -0.00159 -0.00087 -0.00245 2.30618 A37 0.46188 -0.00004 -0.00131 -0.00089 -0.00221 0.45968 A38 1.91731 -0.00001 -0.00034 -0.00001 -0.00032 1.91699 A39 1.97845 -0.00001 0.00006 0.00002 0.00010 1.97855 A40 1.94007 0.00002 0.00001 -0.00006 -0.00001 1.94007 A41 1.99235 0.00001 0.00065 0.00010 0.00064 1.99299 A42 2.00259 -0.00000 0.00086 0.00006 0.00081 2.00340 A43 1.95690 -0.00001 0.00086 0.00012 0.00082 1.95772 A44 1.94646 -0.00000 -0.00024 0.00004 -0.00020 1.94626 A45 1.90426 -0.00000 0.00004 -0.00005 -0.00001 1.90424 A46 1.89998 0.00000 -0.00008 0.00002 -0.00005 1.89993 A47 1.92669 0.00001 0.00022 0.00000 0.00022 1.92691 A48 1.91268 -0.00000 0.00008 0.00003 0.00012 1.91279 A49 1.87208 -0.00000 -0.00002 -0.00004 -0.00007 1.87202 A50 1.90399 0.00004 0.00019 0.00012 0.00031 1.90430 A51 1.92872 -0.00001 -0.00003 -0.00004 -0.00007 1.92864 A52 1.88950 -0.00001 0.00008 -0.00011 -0.00002 1.88948 A53 1.96675 -0.00002 -0.00008 0.00005 -0.00003 1.96672 A54 1.87663 -0.00001 -0.00010 0.00002 -0.00008 1.87655 A55 1.89603 0.00001 -0.00005 -0.00005 -0.00010 1.89593 A56 1.98432 0.00002 0.00111 0.00012 0.00123 1.98555 A57 1.93892 0.00000 0.00025 0.00003 0.00027 1.93919 A58 1.89059 -0.00000 -0.00009 0.00006 -0.00003 1.89057 A59 1.86847 -0.00001 -0.00014 -0.00014 -0.00029 1.86819 A60 1.89575 -0.00001 -0.00079 0.00008 -0.00071 1.89504 A61 1.88301 -0.00000 -0.00045 -0.00014 -0.00059 1.88242 A62 2.17935 -0.00001 0.00043 0.00002 0.00044 2.17979 A63 1.95890 0.00001 -0.00012 -0.00001 -0.00014 1.95876 A64 2.14474 0.00000 -0.00030 -0.00001 -0.00031 2.14443 A65 1.91385 -0.00002 -0.00009 -0.00009 -0.00018 1.91367 A66 1.89015 -0.00000 -0.00018 0.00006 -0.00013 1.89002 A67 1.83649 -0.00000 -0.00018 0.00005 -0.00013 1.83636 A68 2.19910 -0.00002 -0.00026 0.00007 -0.00019 2.19891 A69 1.95461 0.00001 0.00020 -0.00001 0.00018 1.95479 A70 2.12940 0.00001 0.00006 -0.00006 -0.00000 2.12939 A71 1.85834 0.00000 -0.00042 0.00005 -0.00036 1.85798 A72 2.30007 0.00003 0.00111 0.00039 0.00149 2.30156 A73 1.84431 0.00002 0.00021 -0.00006 0.00016 1.84447 A74 0.45638 0.00001 0.00105 0.00052 0.00157 0.45795 A75 2.67396 0.00005 0.00208 0.00116 0.00325 2.67721 A76 2.68125 -0.00002 -0.00098 -0.00070 -0.00170 2.67955 D1 3.09699 0.00000 0.00060 -0.00050 0.00009 3.09709 D2 -1.06098 0.00000 0.00055 -0.00054 0.00001 -1.06097 D3 0.98611 -0.00000 0.00040 -0.00054 -0.00014 0.98597 D4 -1.07208 0.00000 0.00063 -0.00050 0.00013 -1.07195 D5 1.05313 0.00000 0.00059 -0.00054 0.00004 1.05317 D6 3.10023 -0.00000 0.00044 -0.00054 -0.00011 3.10012 D7 0.96802 0.00000 0.00058 -0.00049 0.00009 0.96811 D8 3.09323 0.00000 0.00054 -0.00053 0.00000 3.09324 D9 -1.14286 -0.00000 0.00039 -0.00053 -0.00014 -1.14300 D10 3.14056 -0.00000 -0.00027 0.00085 0.00058 3.14115 D11 -1.02113 0.00000 -0.00008 0.00070 0.00062 -1.02051 D12 0.98762 -0.00000 -0.00049 0.00075 0.00025 0.98787 D13 1.01351 0.00000 -0.00022 0.00078 0.00056 1.01407 D14 3.13500 0.00000 -0.00003 0.00063 0.00060 3.13560 D15 -1.13943 -0.00000 -0.00044 0.00067 0.00023 -1.13920 D16 -1.00800 0.00000 -0.00014 0.00078 0.00063 -1.00736 D17 1.11350 0.00000 0.00004 0.00063 0.00067 1.11417 D18 3.12225 -0.00000 -0.00037 0.00067 0.00030 3.12255 D19 2.99845 -0.00000 0.00074 -0.00044 0.00031 2.99875 D20 -1.10760 -0.00000 0.00048 -0.00050 -0.00002 -1.10762 D21 0.96421 -0.00000 0.00025 -0.00029 -0.00004 0.96417 D22 0.85755 0.00000 0.00083 -0.00043 0.00041 0.85796 D23 3.03469 -0.00000 0.00057 -0.00049 0.00008 3.03477 D24 -1.17669 -0.00000 0.00034 -0.00028 0.00006 -1.17663 D25 -1.15584 0.00001 0.00091 -0.00035 0.00056 -1.15528 D26 1.02129 0.00000 0.00065 -0.00041 0.00024 1.02153 D27 3.09311 0.00000 0.00042 -0.00020 0.00022 3.09332 D28 -2.89150 -0.00001 0.00113 0.00009 0.00122 -2.89028 D29 1.28982 -0.00001 0.00114 0.00019 0.00133 1.29115 D30 -0.77436 -0.00001 0.00118 0.00021 0.00139 -0.77297 D31 1.87995 -0.00003 -0.00607 -0.00025 -0.00632 1.87362 D32 -1.24445 -0.00004 -0.00564 -0.00055 -0.00619 -1.25064 D33 -0.28042 -0.00002 -0.00569 -0.00013 -0.00582 -0.28623 D34 2.87837 -0.00003 -0.00526 -0.00043 -0.00568 2.87269 D35 -2.36153 -0.00003 -0.00582 -0.00034 -0.00617 -2.36770 D36 0.79725 -0.00004 -0.00539 -0.00064 -0.00603 0.79122 D37 2.99355 0.00003 0.00235 0.00067 0.00302 2.99657 D38 -1.30123 0.00002 0.00197 0.00075 0.00272 -1.29851 D39 -1.14250 0.00000 0.00194 0.00041 0.00235 -1.14015 D40 0.84591 -0.00001 0.00156 0.00049 0.00205 0.84795 D41 0.92680 0.00002 0.00244 0.00052 0.00296 0.92977 D42 2.91521 0.00002 0.00206 0.00060 0.00266 2.91787 D43 3.01705 0.00000 -0.00064 -0.00003 -0.00067 3.01638 D44 -0.12842 0.00000 -0.00067 0.00008 -0.00059 -0.12901 D45 3.11343 -0.00002 -0.00206 0.00002 -0.00204 3.11138 D46 -3.09548 -0.00002 -0.00187 0.00042 -0.00144 -3.09693 D47 -0.01152 -0.00002 -0.00164 -0.00027 -0.00192 -0.01344 D48 0.06276 -0.00002 -0.00145 0.00013 -0.00132 0.06144 D49 0.14814 0.00002 -0.00386 0.00012 -0.00372 0.14442 D50 2.33024 0.00003 -0.00393 0.00004 -0.00391 2.32633 D51 -2.99015 0.00001 -0.00383 0.00003 -0.00379 -2.99393 D52 -0.80805 0.00003 -0.00391 -0.00005 -0.00397 -0.81202 D53 2.53938 -0.00003 0.00092 -0.00008 0.00090 2.54028 D54 0.24634 -0.00002 -0.00130 -0.00042 -0.00177 0.24456 D55 -0.60584 -0.00003 0.00090 0.00002 0.00097 -0.60487 D56 -2.89888 -0.00001 -0.00132 -0.00032 -0.00170 -2.90058 D57 3.07454 -0.00000 -0.00306 -0.00113 -0.00417 3.07037 D58 0.05647 0.00001 -0.00217 -0.00015 -0.00233 0.05414 D59 -0.53826 -0.00000 0.01495 0.00033 0.01527 -0.52299 D60 -0.37755 0.00001 0.01585 0.00148 0.01731 -0.36023 D61 -3.04555 -0.00001 0.00007 0.00037 0.00044 -3.04511 D62 1.06617 -0.00000 0.00006 0.00026 0.00032 1.06648 D63 -1.00832 0.00000 0.00009 0.00041 0.00050 -1.00782 D64 -0.91262 -0.00000 0.00021 0.00036 0.00057 -0.91204 D65 -3.08409 0.00000 0.00021 0.00024 0.00045 -3.08364 D66 1.12461 0.00001 0.00023 0.00040 0.00063 1.12524 D67 1.12517 -0.00000 0.00017 0.00029 0.00045 1.12563 D68 -1.04630 0.00000 0.00016 0.00017 0.00033 -1.04597 D69 -3.12078 0.00000 0.00019 0.00032 0.00051 -3.12027 D70 -3.06693 0.00000 0.00082 0.00003 0.00085 -3.06608 D71 1.10731 0.00000 0.00003 0.00011 0.00014 1.10745 D72 -0.95793 0.00000 0.00049 0.00024 0.00073 -0.95720 D73 1.09630 0.00000 0.00078 0.00007 0.00085 1.09715 D74 -1.01265 0.00000 -0.00001 0.00016 0.00015 -1.01251 D75 -3.07789 0.00000 0.00045 0.00028 0.00073 -3.07715 D76 -0.96188 -0.00000 0.00063 0.00010 0.00073 -0.96115 D77 -3.07083 -0.00000 -0.00016 0.00019 0.00003 -3.07080 D78 1.14712 -0.00000 0.00030 0.00032 0.00061 1.14773 D79 -1.85070 -0.00004 -0.00101 -0.00098 -0.00199 -1.85270 D80 1.26992 -0.00002 -0.00136 -0.00084 -0.00220 1.26772 D81 0.29825 -0.00004 -0.00097 -0.00092 -0.00189 0.29637 D82 -2.86431 -0.00002 -0.00131 -0.00078 -0.00209 -2.86640 D83 2.38708 -0.00005 -0.00116 -0.00093 -0.00209 2.38499 D84 -0.77548 -0.00003 -0.00150 -0.00079 -0.00230 -0.77777 D85 -2.94426 0.00001 0.00171 0.00027 0.00198 -2.94228 D86 1.34372 0.00002 0.00207 0.00022 0.00229 1.34602 D87 1.20382 -0.00002 0.00154 0.00011 0.00165 1.20547 D88 -0.79138 -0.00000 0.00190 0.00006 0.00197 -0.78941 D89 -0.87375 -0.00000 0.00177 0.00008 0.00185 -0.87190 D90 -2.86895 0.00001 0.00212 0.00004 0.00216 -2.86679 D91 -2.22239 -0.00002 -0.00885 -0.00141 -0.01025 -2.23264 D92 0.93296 -0.00001 -0.00795 -0.00134 -0.00930 0.92366 D93 -0.07437 -0.00001 -0.00791 -0.00140 -0.00931 -0.08369 D94 3.08097 -0.00000 -0.00702 -0.00134 -0.00836 3.07262 D95 1.95469 -0.00002 -0.00891 -0.00161 -0.01052 1.94417 D96 -1.17314 -0.00002 -0.00802 -0.00155 -0.00956 -1.18271 D97 -3.10451 -0.00003 -0.00046 -0.00000 -0.00047 -3.10497 D98 0.01660 -0.00001 -0.00080 0.00013 -0.00066 0.01594 D99 3.10211 -0.00002 -0.00523 -0.00162 -0.00684 3.09527 D100 3.12968 -0.00000 -0.00186 -0.00008 -0.00194 3.12774 D101 -0.02636 -0.00002 -0.00437 -0.00156 -0.00592 -0.03228 D102 0.00121 0.00000 -0.00100 -0.00002 -0.00103 0.00019 D103 -0.31578 0.00003 0.02237 0.00441 0.02677 -0.28901 D104 -0.37604 -0.00001 0.01514 0.00109 0.01628 -0.35976 D105 -3.03697 0.00002 0.00267 0.00201 0.00469 -3.03228 D106 0.05797 -0.00001 -0.00288 -0.00054 -0.00336 0.05461 Item Value Threshold Converged? Maximum Force 0.000209 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.056376 0.010000 NO RMS Displacement 0.019477 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531521 0.000000 3 C 1.532038 2.551304 0.000000 4 C 2.565821 1.546375 3.934620 0.000000 5 N 2.447789 3.820723 1.452414 5.013218 0.000000 6 C 3.891087 2.512229 5.061133 1.530210 6.298348 7 N 3.036429 2.474933 4.422612 1.458657 5.299568 8 C 3.635858 4.887681 2.359041 6.185919 1.280066 9 O 4.783653 3.391246 5.900059 2.438988 7.159847 10 O 4.355232 3.020418 5.384069 2.401945 6.636462 11 N 4.738352 6.114111 3.656492 7.295984 2.323081 12 N 4.347587 5.301419 2.853852 6.754503 2.403731 13 C 14.221742 12.803460 14.926714 12.260573 16.274685 14 C 15.645425 14.210655 16.304327 13.705311 17.669674 15 C 13.669233 12.305371 14.280477 11.892302 15.599607 16 C 16.322895 14.860153 17.065605 14.241969 18.442553 17 N 15.703930 14.257082 16.245632 13.888028 17.634522 18 C 12.271455 10.938052 12.916433 10.510928 14.211475 19 O 16.595175 15.102419 17.322307 14.494521 18.724526 20 O 16.727555 15.293696 17.554912 14.573534 18.899520 21 O 12.028443 10.779015 12.679654 10.358613 13.912047 22 O 11.392323 9.995999 12.057519 9.552375 13.397840 23 H 1.098422 2.166156 2.149810 2.823265 2.667340 24 H 1.093943 2.162299 2.155343 2.774438 2.673151 25 H 2.170924 1.097244 2.812060 2.163437 4.142901 26 H 2.170207 1.100609 2.776101 2.159634 4.118726 27 H 2.158350 2.774703 1.104413 4.201591 2.112786 28 H 2.160447 2.760289 1.108791 4.218601 2.134743 29 H 2.750043 2.154940 4.196561 1.097226 5.096911 30 H 3.905339 3.357807 5.356542 2.038525 6.158384 31 H 3.535551 2.774599 4.726606 2.025318 5.704291 32 H 5.256023 3.846605 6.217058 3.228232 7.519337 33 H 4.651786 6.129008 3.843772 7.151892 2.395328 34 H 5.528249 6.857809 4.338756 8.092869 3.080804 35 H 5.175753 6.126781 3.731002 7.568070 3.187357 36 H 4.007807 4.711213 2.509192 6.222513 2.616777 37 H 14.331178 12.935339 15.127343 12.280960 16.446859 38 H 13.611642 12.157364 14.323299 11.607656 15.697879 39 H 16.273058 14.871924 16.925274 14.373356 18.264608 40 H 14.344967 13.027146 14.951826 12.615209 16.234611 41 H 13.761499 12.387634 14.270874 12.093521 15.610471 42 H 16.688208 15.242718 17.203364 14.893871 18.593381 43 H 15.440637 13.964827 15.987471 13.587570 17.398510 44 H 17.189673 15.743061 18.056644 14.968127 19.406831 45 H 10.514390 9.143633 11.207370 8.688542 12.527223 6 7 8 9 10 6 C 0.000000 7 N 2.485771 0.000000 8 C 7.386691 6.543785 0.000000 9 O 1.212432 2.829166 8.252701 0.000000 10 O 1.357046 3.666650 7.618406 2.252424 0.000000 11 N 8.584203 7.554406 1.401513 9.475784 8.817192 12 N 7.758518 7.258814 1.396317 8.583677 7.881084 13 C 10.803221 13.185977 17.000762 10.521606 9.969699 14 C 12.232108 14.610652 18.366678 11.900527 11.428341 15 C 10.497056 12.945808 16.248006 10.371108 9.526115 16 C 12.741900 15.029609 19.206681 12.294809 12.055467 17 N 12.413931 14.815778 18.264648 12.066995 11.624705 18 C 9.154541 11.603788 14.880571 9.118256 8.128329 19 O 12.973807 15.209211 19.496438 12.429561 12.386360 20 O 13.098068 15.341090 19.706365 12.680809 12.398401 21 O 9.095730 11.518895 14.561701 9.209024 7.967523 22 O 8.135103 10.582520 14.108525 7.991468 7.210510 23 H 4.167488 3.441815 3.804461 5.204417 4.415454 24 H 4.221888 2.676765 3.937994 4.949179 4.945913 25 H 2.645193 3.405430 5.040866 3.643113 2.636835 26 H 2.777849 2.695599 5.102947 3.312707 3.485048 27 H 5.193015 4.525482 2.787686 5.847109 5.661876 28 H 5.126600 5.007927 2.626052 6.042898 5.178357 29 H 2.132180 2.084642 6.270056 3.177243 2.542859 30 H 2.733194 1.019090 7.421876 2.925770 3.877279 31 H 2.591464 1.020514 6.897694 2.539565 3.909778 32 H 1.877946 4.349475 8.469204 2.277791 0.975959 33 H 8.535081 7.269997 1.989571 9.418885 8.852762 34 H 9.357733 8.287871 2.031119 10.192296 9.633017 35 H 8.544021 8.150574 2.033936 9.418514 8.552424 36 H 7.084926 6.847584 2.038999 7.888881 7.148933 37 H 10.841629 13.171979 17.223511 10.571117 10.015357 38 H 10.118878 12.474388 16.448155 9.750291 9.374954 39 H 12.929135 15.327475 18.939198 12.669824 12.054721 40 H 11.262644 13.707943 16.859365 11.209456 10.229382 41 H 10.698074 13.167635 16.200174 10.560042 9.738038 42 H 13.420340 15.820740 19.201768 13.065535 12.631869 43 H 12.092209 14.449233 18.050276 11.659988 11.393915 44 H 13.484733 15.659840 20.248351 12.998070 12.862798 45 H 7.304258 9.757192 13.253198 7.246075 6.324195 11 12 13 14 15 11 N 0.000000 12 N 2.322634 0.000000 13 C 18.262704 16.805829 0.000000 14 C 19.645422 18.114304 1.546393 0.000000 15 C 17.484895 15.995138 1.536721 2.548661 0.000000 16 C 20.496816 19.014858 2.506723 1.530588 3.881856 17 N 19.570605 17.909329 2.469263 1.458189 2.981633 18 C 16.096694 14.682592 2.552673 3.912629 1.511037 19 O 20.814511 19.284461 3.373830 2.435610 4.752595 20 O 20.963491 19.592801 3.018891 2.397444 4.368845 21 O 15.721968 14.400499 3.564769 4.877528 2.428935 22 O 15.367296 13.921224 2.898385 4.316985 2.382482 23 H 4.723996 4.645548 14.267009 15.726243 13.665940 24 H 4.888024 4.824554 14.869285 16.294198 14.402316 25 H 6.305846 5.256648 12.168221 13.571863 11.569928 26 H 6.397956 5.359407 12.881761 14.235713 12.438685 27 H 4.117320 2.986391 15.009045 16.342126 14.414108 28 H 3.952034 2.710371 14.380376 15.743391 13.645870 29 H 7.264766 6.948401 12.368514 13.853820 11.949654 30 H 8.364699 8.197688 13.045133 14.483590 12.883977 31 H 7.979386 7.491188 13.060800 14.437980 12.884351 32 H 9.702694 8.644105 9.058437 10.504558 8.667702 33 H 1.014511 3.192588 18.506454 19.919098 17.778545 34 H 1.015880 2.514500 19.006239 20.363444 18.225036 35 H 2.459448 1.013577 17.252741 18.550240 16.370495 36 H 3.219688 1.011639 15.872167 17.162859 15.063628 37 H 18.457080 17.112114 1.095567 2.168088 2.176162 38 H 17.737192 16.256950 1.096340 2.165471 2.166452 39 H 20.191291 18.684747 2.158104 1.096889 2.749449 40 H 18.060972 16.610501 2.183622 2.834943 1.093706 41 H 17.460178 15.857438 2.150068 2.724595 1.096376 42 H 20.509243 18.815156 3.351010 2.040336 3.832289 43 H 19.380068 17.697002 2.791800 2.025321 3.511578 44 H 21.512459 20.164506 3.841935 3.228285 5.265963 45 H 14.494014 13.109444 3.796251 5.257757 3.205491 16 17 18 19 20 16 C 0.000000 17 N 2.488074 0.000000 18 C 5.059179 4.348783 0.000000 19 O 1.211567 2.828802 5.871676 0.000000 20 O 1.354958 3.663333 5.419732 2.255123 0.000000 21 O 6.030353 5.395920 1.210868 6.934733 6.213963 22 O 5.257199 4.595120 1.360951 5.843107 5.762186 23 H 16.432829 15.857207 12.224895 16.779561 16.767695 24 H 16.894224 16.379964 13.014151 17.125482 17.278377 25 H 14.309497 13.589883 10.192824 14.600750 14.762975 26 H 14.851545 14.198186 11.137107 15.009842 15.361017 27 H 17.070883 16.212130 13.103527 17.253397 17.624824 28 H 16.582354 15.650907 12.287822 16.878176 17.092947 29 H 14.418674 14.120153 10.517465 14.753806 14.667963 30 H 14.828466 14.780738 11.545124 15.020748 15.061789 31 H 14.813899 14.580027 11.603066 14.915541 15.187934 32 H 11.110397 10.696505 7.303656 11.421862 11.477806 33 H 20.721021 19.907399 16.364842 21.042741 21.138603 34 H 21.221334 20.235668 16.861670 21.507706 21.729011 35 H 19.508451 18.328742 15.062805 19.814485 20.087091 36 H 18.069337 16.933365 13.772156 18.327953 18.672256 37 H 2.668202 3.405279 2.839013 3.662771 2.662132 38 H 2.764861 2.708715 2.767707 3.285965 3.470205 39 H 2.134615 2.085986 4.186163 3.180490 2.535863 40 H 4.196627 3.409401 2.109018 5.214375 4.469174 41 H 4.166225 2.574698 2.130933 4.861790 4.918467 42 H 2.768290 1.018734 5.265371 2.981272 3.895545 43 H 2.572316 1.020559 4.690002 2.503112 3.891674 44 H 1.881062 4.353990 6.250900 2.290488 0.976274 45 H 6.159161 5.567388 1.876528 6.749396 6.573937 21 22 23 24 25 21 O 0.000000 22 O 2.250596 0.000000 23 H 11.879310 11.436270 0.000000 24 H 12.809124 12.087181 1.757857 0.000000 25 H 9.988851 9.312221 2.507899 3.072617 0.000000 26 H 11.090314 10.110673 3.077741 2.536701 1.762204 27 H 12.964234 12.169058 3.059276 2.502113 3.142917 28 H 12.014884 11.490448 2.505028 3.064528 2.566620 29 H 10.247326 9.662755 2.558626 3.031229 2.517463 30 H 11.453093 10.540045 4.120824 3.522949 4.176222 31 H 11.622691 10.503975 4.160115 3.161617 3.698873 32 H 7.232390 6.324647 5.375704 5.825434 3.434347 33 H 15.978732 15.622399 4.556413 4.621361 6.450599 34 H 16.518494 16.111653 5.631447 5.617362 7.067960 35 H 14.729974 14.369979 5.332070 5.708885 5.971365 36 H 13.524444 12.996053 4.399677 4.632416 4.547667 37 H 3.618865 3.268813 14.319317 14.947033 12.335510 38 H 3.910680 2.562097 13.724086 14.219660 11.572523 39 H 4.953210 4.882093 16.295922 16.954859 14.192465 40 H 2.545315 3.286407 14.275805 15.106129 12.257163 41 H 3.065493 2.701397 13.817956 14.520651 11.623334 42 H 6.250280 5.594919 16.847631 17.370810 14.566995 43 H 5.832200 4.639867 15.656265 16.074469 13.349417 44 H 7.065848 6.469167 17.254267 17.692385 15.266306 45 H 2.268045 0.975476 10.520339 11.219860 8.449145 26 27 28 29 30 26 H 0.000000 27 H 2.543103 0.000000 28 H 3.066095 1.767986 0.000000 29 H 3.054372 4.711607 4.408858 0.000000 30 H 3.657874 5.524946 5.915788 2.326637 0.000000 31 H 2.580251 4.590576 5.318048 2.917044 1.618045 32 H 4.130595 6.402166 5.967679 3.457515 4.477450 33 H 6.476189 4.370644 4.333229 7.057501 8.010000 34 H 7.019005 4.593330 4.641100 8.142535 9.129022 35 H 6.255129 3.965872 3.421580 7.679554 9.067915 36 H 4.709565 2.543217 2.103218 6.488268 7.807175 37 H 13.077910 15.262534 14.616728 12.319393 12.952142 38 H 12.168357 14.346394 13.823195 11.792253 12.344648 39 H 14.954461 17.014926 16.325927 14.457500 15.192187 40 H 13.223364 15.142627 14.282186 12.599042 13.630876 41 H 12.451338 14.346850 13.602310 12.221270 13.182787 42 H 15.169400 17.157236 16.594412 15.132077 15.790962 43 H 13.838871 15.894357 15.438577 13.888506 14.419030 44 H 15.782530 18.100472 17.641284 15.087174 15.342891 45 H 9.317417 11.365557 10.643534 8.753750 9.718683 31 32 33 34 35 31 H 0.000000 32 H 4.434234 0.000000 33 H 7.756469 9.773085 0.000000 34 H 8.631540 10.493646 1.674878 0.000000 35 H 8.427799 9.308587 3.447750 2.526926 0.000000 36 H 7.022587 7.858154 4.001124 3.509251 1.680650 37 H 13.097677 9.123701 18.647733 19.237436 17.571622 38 H 12.286474 8.433603 17.973126 18.461136 16.750201 39 H 15.208494 11.158440 20.471368 20.925715 19.078754 40 H 13.704256 9.411861 18.357056 18.818320 16.939849 41 H 13.054272 8.876414 17.808804 18.157203 16.215540 42 H 15.573032 11.705224 20.863675 21.162173 19.218847 43 H 14.151453 10.445596 19.708540 20.024676 18.159479 44 H 15.475472 11.935444 21.661242 22.276354 20.692639 45 H 9.733148 5.466719 14.729754 15.258550 13.559288 36 37 38 39 40 36 H 0.000000 37 H 16.204452 0.000000 38 H 15.315551 1.764918 0.000000 39 H 17.742547 2.506733 3.059387 0.000000 40 H 15.694876 2.516590 3.080948 2.589774 0.000000 41 H 14.903099 3.064840 2.515065 3.014825 1.770178 42 H 17.834007 4.177402 3.678114 2.311880 4.062734 43 H 16.714606 3.727110 2.623610 2.913795 4.151874 44 H 19.247462 3.459070 4.110606 3.455732 5.427189 45 H 12.202487 4.012726 3.468599 5.775925 3.974758 41 42 43 44 45 41 H 0.000000 42 H 3.399423 0.000000 43 H 3.083661 1.620215 0.000000 44 H 5.791137 4.515043 4.418454 0.000000 45 H 3.554318 6.563875 5.603494 7.258141 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.736628 0.638024 -0.282868 2 6 0 5.290014 0.833438 0.180463 3 6 0 7.459839 -0.473834 0.483862 4 6 0 4.575824 1.996179 -0.547026 5 7 0 8.822544 -0.611120 0.000443 6 6 0 3.090562 1.992995 -0.178886 7 7 0 5.222250 3.269659 -0.250270 8 6 0 9.495018 -1.654489 0.313058 9 8 0 2.550007 2.797236 0.549804 10 8 0 2.418116 0.959902 -0.746431 11 7 0 10.752684 -1.876519 -0.264191 12 7 0 9.137262 -2.666971 1.205579 13 6 0 -7.448592 -0.379964 -0.248700 14 6 0 -8.843280 -0.635357 0.368512 15 6 0 -6.728467 -1.696904 -0.578249 16 6 0 -9.565054 0.702574 0.546511 17 7 0 -8.720941 -1.378796 1.616970 18 6 0 -5.318684 -1.508831 -1.088515 19 8 0 -9.738734 1.260548 1.607828 20 8 0 -9.976969 1.223865 -0.634376 21 8 0 -4.860812 -1.981762 -2.104829 22 8 0 -4.572325 -0.737339 -0.251893 23 1 0 6.754639 0.391919 -1.353214 24 1 0 7.291565 1.573719 -0.167836 25 1 0 4.713063 -0.086419 0.022547 26 1 0 5.265468 1.038339 1.261552 27 1 0 7.450227 -0.228449 1.560627 28 1 0 6.880862 -1.413586 0.378660 29 1 0 4.645466 1.814272 -1.626824 30 1 0 4.825756 3.997533 -0.843174 31 1 0 4.973701 3.540193 0.701825 32 1 0 1.497411 1.031139 -0.430641 33 1 0 11.037339 -1.059534 -0.794040 34 1 0 11.464285 -2.142309 0.410340 35 1 0 9.461343 -3.589515 0.938708 36 1 0 8.162664 -2.668400 1.476818 37 1 0 -7.562342 0.229550 -1.151928 38 1 0 -6.847584 0.199995 0.461510 39 1 0 -9.428250 -1.234370 -0.340118 40 1 0 -7.272082 -2.263172 -1.339836 41 1 0 -6.692003 -2.306911 0.332027 42 1 0 -9.639850 -1.703334 1.913786 43 1 0 -8.416705 -0.732666 2.346008 44 1 0 -10.391573 2.083222 -0.427692 45 1 0 -3.687095 -0.687562 -0.658640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4401053 0.0288873 0.0278638 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1522.7132455030 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14257422 A.U. after 9 cycles Convg = 0.8076D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000268207 RMS 0.000036257 Step number 33 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.96D+00 RLast= 1.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00048 0.00130 0.00220 0.00230 Eigenvalues --- 0.00235 0.00237 0.00272 0.00364 0.00375 Eigenvalues --- 0.00586 0.00682 0.01421 0.01700 0.01807 Eigenvalues --- 0.02073 0.02668 0.02782 0.02948 0.03214 Eigenvalues --- 0.03416 0.03491 0.03529 0.03614 0.03730 Eigenvalues --- 0.03779 0.03911 0.03975 0.04231 0.04558 Eigenvalues --- 0.04609 0.04632 0.04678 0.04729 0.04748 Eigenvalues --- 0.04782 0.04863 0.05122 0.05324 0.05451 Eigenvalues --- 0.05765 0.06003 0.06312 0.06591 0.06657 Eigenvalues --- 0.08089 0.08300 0.08331 0.09759 0.11483 Eigenvalues --- 0.12037 0.12203 0.12249 0.13075 0.13505 Eigenvalues --- 0.13807 0.14104 0.15777 0.15909 0.15958 Eigenvalues --- 0.16010 0.16020 0.16052 0.16083 0.16137 Eigenvalues --- 0.16488 0.16892 0.17279 0.17757 0.19053 Eigenvalues --- 0.19150 0.19572 0.21693 0.21929 0.22095 Eigenvalues --- 0.22246 0.23080 0.24346 0.24839 0.24963 Eigenvalues --- 0.25057 0.25269 0.25626 0.26402 0.27363 Eigenvalues --- 0.27404 0.27441 0.27613 0.27879 0.28109 Eigenvalues --- 0.29552 0.34239 0.34254 0.34292 0.34303 Eigenvalues --- 0.34350 0.34367 0.34390 0.34395 0.34416 Eigenvalues --- 0.34449 0.34485 0.34513 0.35433 0.35922 Eigenvalues --- 0.36981 0.37666 0.38062 0.43989 0.43998 Eigenvalues --- 0.44015 0.44251 0.46680 0.49199 0.55406 Eigenvalues --- 0.60796 0.61065 0.61254 0.62831 0.63915 Eigenvalues --- 0.72843 0.76378 0.78606 0.79852 0.90896 Eigenvalues --- 0.93896 0.93926 0.96053 1.041231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.342 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.49706 -1.59838 -0.70764 0.99705 0.13752 DIIS coeff's: -0.10639 -0.35214 0.20569 -0.25542 0.27325 DIIS coeff's: 0.03430 -0.22374 0.09898 0.06817 -0.06832 Cosine: 0.501 > 0.500 Length: 5.183 GDIIS step was calculated using 15 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.03023862 RMS(Int)= 0.00003772 Iteration 2 RMS(Cart)= 0.00011290 RMS(Int)= 0.00002561 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002561 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89415 0.00001 0.00004 -0.00003 0.00001 2.89416 R2 2.89513 -0.00001 0.00006 -0.00001 0.00005 2.89519 R3 2.07572 -0.00000 -0.00001 -0.00001 -0.00002 2.07570 R4 2.06725 0.00000 -0.00002 0.00002 0.00000 2.06726 R5 2.92222 0.00001 -0.00017 0.00014 -0.00003 2.92219 R6 2.07349 0.00001 0.00013 -0.00001 0.00012 2.07361 R7 2.07985 -0.00000 -0.00000 -0.00001 -0.00001 2.07984 R8 2.74466 0.00005 -0.00027 0.00008 -0.00019 2.74447 R9 2.08704 -0.00001 0.00008 -0.00001 0.00007 2.08710 R10 2.09531 -0.00002 0.00002 0.00001 0.00003 2.09534 R11 2.89168 0.00003 -0.00050 0.00010 -0.00040 2.89128 R12 2.75646 -0.00002 0.00028 -0.00004 0.00025 2.75671 R13 2.07346 -0.00001 -0.00006 -0.00006 -0.00012 2.07333 R14 2.41897 -0.00010 0.00004 0.00002 0.00006 2.41903 R15 2.29116 0.00005 0.00000 0.00001 0.00001 2.29117 R16 2.56444 -0.00001 0.00018 -0.00002 0.00016 2.56461 R17 1.92580 0.00001 0.00012 -0.00003 0.00008 1.92588 R18 1.92849 0.00000 0.00011 -0.00004 0.00007 1.92856 R19 2.64848 0.00024 0.00064 -0.00012 0.00052 2.64899 R20 2.63866 0.00012 -0.00103 0.00018 -0.00085 2.63781 R21 1.84429 0.00013 0.00016 -0.00006 0.00012 1.84441 R22 11.95100 0.00006 0.09800 0.03630 0.13430 12.08529 R23 1.91715 -0.00001 -0.00001 -0.00001 -0.00002 1.91712 R24 1.91974 0.00000 0.00000 -0.00002 -0.00002 1.91972 R25 1.91538 0.00005 -0.00021 0.00009 -0.00013 1.91526 R26 1.91172 0.00004 -0.00020 0.00009 -0.00011 1.91161 R27 2.92226 -0.00002 0.00003 -0.00003 -0.00000 2.92226 R28 2.90398 -0.00000 -0.00019 -0.00005 -0.00024 2.90374 R29 2.07032 0.00000 -0.00005 0.00001 -0.00003 2.07029 R30 2.07178 -0.00000 0.00002 -0.00006 -0.00003 2.07175 R31 2.89239 0.00009 -0.00033 0.00014 -0.00019 2.89220 R32 2.75558 -0.00002 0.00034 -0.00008 0.00026 2.75583 R33 2.07282 0.00001 0.00007 -0.00001 0.00006 2.07288 R34 2.85545 0.00000 0.00005 0.00003 0.00009 2.85553 R35 2.06680 0.00000 0.00002 0.00001 0.00003 2.06683 R36 2.07185 0.00001 0.00010 0.00003 0.00013 2.07199 R37 2.28953 0.00007 0.00002 -0.00001 0.00001 2.28954 R38 2.56050 -0.00027 0.00030 -0.00012 0.00018 2.56068 R39 1.92513 0.00001 0.00004 -0.00002 0.00002 1.92515 R40 1.92858 0.00000 0.00006 -0.00005 0.00001 1.92859 R41 2.28821 0.00007 0.00005 -0.00003 0.00002 2.28823 R42 2.57183 -0.00010 -0.00015 -0.00003 -0.00018 2.57165 R43 1.84489 0.00007 0.00007 -0.00003 0.00004 1.84493 R44 11.95185 0.00002 0.09404 0.03472 0.12877 12.08062 R45 1.84338 0.00015 0.00007 -0.00005 0.00002 1.84340 A1 1.96826 -0.00001 -0.00010 -0.00001 -0.00011 1.96815 A2 1.91652 -0.00000 0.00002 -0.00004 -0.00001 1.91650 A3 1.91581 0.00001 0.00013 -0.00003 0.00009 1.91590 A4 1.89371 0.00001 0.00014 -0.00001 0.00013 1.89383 A5 1.90568 -0.00000 -0.00009 0.00003 -0.00006 1.90562 A6 1.86063 -0.00000 -0.00010 0.00006 -0.00004 1.86059 A7 1.97127 0.00002 0.00030 -0.00003 0.00027 1.97155 A8 1.92427 -0.00000 -0.00018 0.00009 -0.00010 1.92417 A9 1.91982 -0.00000 0.00006 -0.00001 0.00005 1.91987 A10 1.89632 -0.00000 -0.00013 0.00006 -0.00007 1.89624 A11 1.88790 -0.00001 0.00010 -0.00017 -0.00007 1.88784 A12 1.86055 0.00000 -0.00017 0.00007 -0.00011 1.86044 A13 1.92296 -0.00002 0.00010 -0.00002 0.00008 1.92303 A14 1.89925 0.00000 -0.00018 0.00003 -0.00015 1.89910 A15 1.89771 0.00001 -0.00000 0.00000 0.00000 1.89771 A16 1.93229 0.00001 -0.00001 0.00011 0.00010 1.93239 A17 1.95868 -0.00000 0.00020 -0.00016 0.00004 1.95871 A18 1.85071 0.00000 -0.00012 0.00004 -0.00008 1.85063 A19 1.91085 -0.00004 -0.00094 -0.00010 -0.00104 1.90981 A20 1.93486 0.00001 -0.00021 -0.00007 -0.00028 1.93458 A21 1.88494 0.00001 0.00026 -0.00001 0.00024 1.88518 A22 1.96386 0.00001 0.00018 -0.00005 0.00013 1.96399 A23 1.87342 0.00001 0.00074 0.00015 0.00089 1.87430 A24 1.89318 -0.00001 0.00004 0.00008 0.00012 1.89329 A25 2.08134 -0.00000 -0.00006 -0.00001 -0.00007 2.08128 A26 2.18457 -0.00004 0.00006 -0.00008 -0.00002 2.18455 A27 1.96269 0.00002 -0.00015 0.00008 -0.00007 1.96262 A28 2.13579 0.00002 0.00007 -0.00000 0.00007 2.13586 A29 1.91005 0.00000 -0.00023 0.00018 -0.00005 1.91000 A30 1.88948 -0.00001 -0.00029 -0.00003 -0.00032 1.88916 A31 1.83246 0.00000 -0.00014 0.00017 0.00002 1.83249 A32 2.09435 -0.00001 -0.00017 -0.00001 -0.00018 2.09418 A33 2.23006 0.00002 0.00023 -0.00004 0.00019 2.23025 A34 1.95877 -0.00002 -0.00006 0.00004 -0.00001 1.95876 A35 1.85103 0.00002 -0.00006 0.00004 0.00003 1.85105 A36 2.30618 -0.00004 -0.00263 -0.00111 -0.00377 2.30241 A37 0.45968 -0.00005 -0.00245 -0.00108 -0.00357 0.45611 A38 1.91699 -0.00000 -0.00028 -0.00001 -0.00029 1.91670 A39 1.97855 -0.00002 -0.00024 0.00008 -0.00016 1.97839 A40 1.94007 0.00001 0.00017 -0.00006 0.00011 1.94017 A41 1.99299 0.00000 0.00070 0.00026 0.00096 1.99395 A42 2.00340 -0.00001 0.00087 0.00002 0.00089 2.00429 A43 1.95772 -0.00002 0.00077 0.00013 0.00091 1.95863 A44 1.94626 0.00000 -0.00006 -0.00006 -0.00013 1.94613 A45 1.90424 0.00000 -0.00002 0.00006 0.00004 1.90428 A46 1.89993 0.00000 -0.00005 0.00009 0.00003 1.89997 A47 1.92691 0.00000 0.00030 -0.00012 0.00018 1.92709 A48 1.91279 -0.00001 -0.00009 0.00003 -0.00005 1.91274 A49 1.87202 0.00000 -0.00008 0.00001 -0.00008 1.87194 A50 1.90430 0.00003 0.00069 0.00007 0.00076 1.90506 A51 1.92864 -0.00001 0.00000 0.00003 0.00004 1.92868 A52 1.88948 -0.00001 -0.00000 -0.00004 -0.00004 1.88944 A53 1.96672 -0.00002 -0.00020 0.00008 -0.00013 1.96659 A54 1.87655 -0.00000 -0.00032 -0.00005 -0.00038 1.87617 A55 1.89593 0.00000 -0.00017 -0.00009 -0.00027 1.89566 A56 1.98555 -0.00000 0.00072 0.00029 0.00101 1.98656 A57 1.93919 0.00000 0.00033 -0.00003 0.00030 1.93949 A58 1.89057 0.00000 -0.00004 -0.00005 -0.00009 1.89048 A59 1.86819 0.00000 -0.00025 0.00005 -0.00020 1.86799 A60 1.89504 -0.00000 -0.00040 -0.00026 -0.00066 1.89438 A61 1.88242 -0.00000 -0.00043 -0.00003 -0.00046 1.88196 A62 2.17979 -0.00007 0.00017 -0.00005 0.00012 2.17991 A63 1.95876 0.00002 0.00002 0.00003 0.00006 1.95882 A64 2.14443 0.00004 -0.00018 0.00001 -0.00017 2.14426 A65 1.91367 -0.00000 -0.00036 0.00017 -0.00020 1.91347 A66 1.89002 0.00000 -0.00018 0.00013 -0.00005 1.88997 A67 1.83636 -0.00000 -0.00027 0.00004 -0.00023 1.83613 A68 2.19891 -0.00004 -0.00019 -0.00007 -0.00026 2.19865 A69 1.95479 0.00003 0.00009 0.00017 0.00026 1.95505 A70 2.12939 0.00001 0.00009 -0.00010 -0.00001 2.12938 A71 1.85798 0.00003 -0.00019 0.00007 -0.00012 1.85786 A72 2.30156 0.00001 0.00154 0.00045 0.00195 2.30352 A73 1.84447 0.00000 0.00020 -0.00004 0.00020 1.84467 A74 0.45795 0.00001 0.00163 0.00060 0.00219 0.46014 A75 2.67721 0.00006 0.00360 0.00139 0.00488 2.68209 A76 2.67955 -0.00002 -0.00177 -0.00081 -0.00264 2.67691 D1 3.09709 -0.00000 -0.00037 -0.00002 -0.00039 3.09670 D2 -1.06097 -0.00000 -0.00046 0.00010 -0.00036 -1.06133 D3 0.98597 -0.00000 -0.00075 0.00022 -0.00052 0.98545 D4 -1.07195 -0.00000 -0.00025 -0.00006 -0.00031 -1.07226 D5 1.05317 0.00000 -0.00033 0.00005 -0.00028 1.05289 D6 3.10012 -0.00000 -0.00062 0.00018 -0.00044 3.09968 D7 0.96811 0.00000 -0.00028 -0.00003 -0.00030 0.96781 D8 3.09324 0.00000 -0.00036 0.00009 -0.00028 3.09296 D9 -1.14300 0.00000 -0.00065 0.00021 -0.00044 -1.14344 D10 3.14115 -0.00000 0.00063 -0.00074 -0.00011 3.14103 D11 -1.02051 -0.00000 0.00056 -0.00060 -0.00003 -1.02054 D12 0.98787 0.00000 0.00032 -0.00053 -0.00021 0.98766 D13 1.01407 -0.00000 0.00057 -0.00068 -0.00012 1.01395 D14 3.13560 -0.00000 0.00050 -0.00054 -0.00004 3.13556 D15 -1.13920 0.00001 0.00026 -0.00047 -0.00021 -1.13942 D16 -1.00736 -0.00000 0.00066 -0.00077 -0.00011 -1.00748 D17 1.11417 -0.00000 0.00059 -0.00062 -0.00003 1.11413 D18 3.12255 0.00000 0.00035 -0.00056 -0.00021 3.12234 D19 2.99875 0.00000 0.00095 0.00053 0.00147 3.00023 D20 -1.10762 0.00000 0.00036 0.00035 0.00071 -1.10691 D21 0.96417 0.00000 0.00044 0.00041 0.00084 0.96501 D22 0.85796 0.00000 0.00107 0.00039 0.00146 0.85942 D23 3.03477 -0.00000 0.00048 0.00022 0.00070 3.03547 D24 -1.17663 -0.00000 0.00056 0.00027 0.00083 -1.17580 D25 -1.15528 0.00000 0.00129 0.00037 0.00166 -1.15361 D26 1.02153 0.00000 0.00070 0.00020 0.00090 1.02243 D27 3.09332 0.00000 0.00078 0.00025 0.00103 3.09435 D28 -2.89028 -0.00001 0.00018 0.00037 0.00055 -2.88973 D29 1.29115 -0.00001 0.00035 0.00028 0.00062 1.29177 D30 -0.77297 -0.00001 0.00038 0.00026 0.00063 -0.77233 D31 1.87362 -0.00003 -0.00959 -0.00101 -0.01060 1.86303 D32 -1.25064 -0.00002 -0.00885 -0.00069 -0.00955 -1.26019 D33 -0.28623 -0.00002 -0.00875 -0.00082 -0.00957 -0.29580 D34 2.87269 -0.00001 -0.00801 -0.00051 -0.00852 2.86417 D35 -2.36770 -0.00003 -0.00937 -0.00099 -0.01036 -2.37807 D36 0.79122 -0.00003 -0.00864 -0.00068 -0.00931 0.78190 D37 2.99657 0.00002 0.00439 -0.00055 0.00384 3.00041 D38 -1.29851 0.00002 0.00395 -0.00028 0.00367 -1.29484 D39 -1.14015 -0.00001 0.00314 -0.00076 0.00238 -1.13777 D40 0.84795 -0.00001 0.00269 -0.00048 0.00221 0.85016 D41 0.92977 0.00001 0.00418 -0.00055 0.00363 0.93340 D42 2.91787 0.00001 0.00373 -0.00027 0.00347 2.92134 D43 3.01638 0.00001 -0.00044 0.00020 -0.00023 3.01614 D44 -0.12901 0.00001 -0.00017 0.00023 0.00006 -0.12895 D45 3.11138 -0.00001 -0.00292 -0.00031 -0.00318 3.10820 D46 -3.09693 -0.00001 -0.00185 0.00015 -0.00175 -3.09868 D47 -0.01344 -0.00000 -0.00221 -0.00001 -0.00216 -0.01560 D48 0.06144 -0.00000 -0.00113 0.00045 -0.00073 0.06070 D49 0.14442 0.00005 -0.00180 0.00083 -0.00097 0.14345 D50 2.32633 0.00005 -0.00197 0.00079 -0.00117 2.32516 D51 -2.99393 0.00005 -0.00203 0.00080 -0.00122 -2.99516 D52 -0.81202 0.00005 -0.00219 0.00077 -0.00143 -0.81345 D53 2.54028 -0.00004 0.00012 0.00009 0.00020 2.54048 D54 0.24456 -0.00000 -0.00264 -0.00040 -0.00303 0.24153 D55 -0.60487 -0.00004 0.00036 0.00012 0.00048 -0.60439 D56 -2.90058 -0.00000 -0.00239 -0.00037 -0.00276 -2.90334 D57 3.07037 -0.00000 -0.00457 -0.00130 -0.00598 3.06438 D58 0.05414 0.00001 -0.00196 -0.00013 -0.00221 0.05193 D59 -0.52299 -0.00001 0.01240 0.00008 0.01252 -0.51046 D60 -0.36023 0.00001 0.01546 0.00144 0.01687 -0.34337 D61 -3.04511 -0.00001 -0.00072 0.00085 0.00013 -3.04498 D62 1.06648 -0.00000 -0.00094 0.00069 -0.00026 1.06622 D63 -1.00782 -0.00000 -0.00073 0.00080 0.00007 -1.00775 D64 -0.91204 -0.00001 -0.00040 0.00070 0.00031 -0.91174 D65 -3.08364 0.00000 -0.00062 0.00054 -0.00008 -3.08372 D66 1.12524 0.00000 -0.00041 0.00065 0.00025 1.12549 D67 1.12563 -0.00000 -0.00054 0.00080 0.00026 1.12588 D68 -1.04597 0.00000 -0.00076 0.00063 -0.00013 -1.04610 D69 -3.12027 0.00000 -0.00055 0.00075 0.00020 -3.12007 D70 -3.06608 0.00000 0.00111 -0.00017 0.00093 -3.06515 D71 1.10745 0.00000 0.00067 -0.00043 0.00025 1.10770 D72 -0.95720 0.00000 0.00103 -0.00035 0.00069 -0.95651 D73 1.09715 0.00000 0.00097 -0.00013 0.00084 1.09799 D74 -1.01251 -0.00000 0.00054 -0.00038 0.00015 -1.01235 D75 -3.07715 -0.00000 0.00089 -0.00030 0.00059 -3.07656 D76 -0.96115 0.00000 0.00094 -0.00009 0.00085 -0.96029 D77 -3.07080 0.00000 0.00051 -0.00034 0.00017 -3.07063 D78 1.14773 -0.00000 0.00086 -0.00026 0.00061 1.14834 D79 -1.85270 -0.00004 -0.00623 -0.00123 -0.00746 -1.86016 D80 1.26772 -0.00001 -0.00563 -0.00131 -0.00694 1.26078 D81 0.29637 -0.00004 -0.00587 -0.00108 -0.00695 0.28942 D82 -2.86640 -0.00001 -0.00527 -0.00117 -0.00643 -2.87283 D83 2.38499 -0.00005 -0.00642 -0.00119 -0.00761 2.37739 D84 -0.77777 -0.00001 -0.00582 -0.00127 -0.00709 -0.78486 D85 -2.94228 0.00001 0.00150 0.00014 0.00165 -2.94063 D86 1.34602 0.00001 0.00211 -0.00006 0.00205 1.34807 D87 1.20547 -0.00001 0.00075 -0.00002 0.00073 1.20620 D88 -0.78941 -0.00001 0.00136 -0.00023 0.00113 -0.78828 D89 -0.87190 -0.00000 0.00139 0.00006 0.00146 -0.87045 D90 -2.86679 0.00000 0.00201 -0.00015 0.00186 -2.86493 D91 -2.23264 -0.00001 -0.00715 -0.00129 -0.00844 -2.24108 D92 0.92366 -0.00001 -0.00611 -0.00132 -0.00743 0.91623 D93 -0.08369 -0.00001 -0.00643 -0.00111 -0.00754 -0.09123 D94 3.07262 -0.00001 -0.00540 -0.00113 -0.00653 3.06608 D95 1.94417 -0.00001 -0.00728 -0.00124 -0.00852 1.93566 D96 -1.18271 -0.00001 -0.00625 -0.00126 -0.00751 -1.19022 D97 -3.10497 -0.00002 -0.00137 0.00018 -0.00120 -3.10617 D98 0.01594 0.00001 -0.00078 0.00009 -0.00069 0.01526 D99 3.09527 -0.00001 -0.00707 -0.00199 -0.00912 3.08616 D100 3.12774 0.00000 -0.00145 -0.00009 -0.00149 3.12625 D101 -0.03228 -0.00001 -0.00609 -0.00201 -0.00815 -0.04043 D102 0.00019 0.00000 -0.00046 -0.00011 -0.00052 -0.00034 D103 -0.28901 0.00002 0.02662 0.00506 0.03172 -0.25729 D104 -0.35976 -0.00001 0.01458 0.00101 0.01546 -0.34430 D105 -3.03228 0.00002 0.00640 0.00255 0.00884 -3.02344 D106 0.05461 -0.00000 -0.00284 -0.00056 -0.00361 0.05100 Item Value Threshold Converged? Maximum Force 0.000268 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.088969 0.010000 NO RMS Displacement 0.030220 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531526 0.000000 3 C 1.532066 2.551237 0.000000 4 C 2.566043 1.546357 3.934715 0.000000 5 N 2.447797 3.820638 1.452312 5.013446 0.000000 6 C 3.890506 2.511123 5.060006 1.530000 6.297545 7 N 3.036083 2.474789 4.422146 1.458787 5.299175 8 C 3.635807 4.887482 2.358932 6.186021 1.280097 9 O 4.779537 3.385788 5.893341 2.438788 7.154292 10 O 4.358743 3.024614 5.389238 2.401782 6.640898 11 N 4.738397 6.114075 3.656564 7.296276 2.323231 12 N 4.347378 5.301109 2.853709 6.754338 2.403465 13 C 14.294074 12.873798 14.998753 12.329795 16.348112 14 C 15.715455 14.278705 16.374089 13.772331 17.740840 15 C 13.742920 12.376279 14.354318 11.961336 15.675264 16 C 16.392989 14.928740 17.135058 14.310119 18.513156 17 N 15.769015 14.320299 16.310993 13.949502 17.701103 18 C 12.347081 11.010763 12.992054 10.581686 14.288934 19 O 16.667784 15.174019 17.394211 14.565740 18.797220 20 O 16.794623 15.358925 17.621196 14.638648 18.967250 21 O 12.106619 10.853335 12.756732 10.432245 13.991707 22 O 11.465750 10.067467 12.132149 9.620177 13.473463 23 H 1.098414 2.166146 2.149923 2.823679 2.667446 24 H 1.093945 2.162372 2.155326 2.774684 2.673199 25 H 2.170905 1.097306 2.812068 2.163415 4.142763 26 H 2.170240 1.100602 2.775810 2.159563 4.118500 27 H 2.158288 2.774505 1.104448 4.201334 2.112797 28 H 2.160483 2.760108 1.108805 4.218639 2.134691 29 H 2.750898 2.155059 4.197360 1.097161 5.098009 30 H 3.906667 3.357954 5.357476 2.038636 6.160070 31 H 3.532339 2.772421 4.722691 2.025238 5.700302 32 H 5.257481 3.847999 6.219053 3.228083 7.521192 33 H 4.651338 6.128528 3.843411 7.151766 2.395085 34 H 5.528038 6.857587 4.338617 8.092877 3.080581 35 H 5.175753 6.126516 3.731071 7.568022 3.187574 36 H 4.008258 4.711382 2.509519 6.222860 2.617080 37 H 14.406773 13.008769 15.202125 12.354033 16.523248 38 H 13.680714 12.225040 14.392313 11.673892 15.767820 39 H 16.345679 14.942031 16.997447 14.442683 18.338615 40 H 14.420968 13.099708 15.027776 12.686236 16.312913 41 H 13.831797 12.455194 14.341891 12.158492 15.683174 42 H 16.752503 15.305112 17.267817 14.954746 18.659110 43 H 15.504263 14.027039 16.051549 13.647800 17.463449 44 H 17.257725 15.809531 18.123708 15.034790 19.475194 45 H 10.589355 9.216573 11.283142 8.758015 12.604015 6 7 8 9 10 6 C 0.000000 7 N 2.485810 0.000000 8 C 7.385626 6.543400 0.000000 9 O 1.212437 2.830464 8.246174 0.000000 10 O 1.357131 3.665677 7.623310 2.252548 0.000000 11 N 8.583535 7.554177 1.401788 9.470363 8.821702 12 N 7.756970 7.258288 1.395868 8.575419 7.886861 13 C 10.871242 13.251878 17.074162 10.585648 10.040586 14 C 12.297977 14.674205 18.437974 11.962102 11.497720 15 C 10.563722 13.011207 16.323911 10.431918 9.596874 16 C 12.809578 15.094679 19.277173 12.359769 12.125418 17 N 12.474045 14.873418 18.331731 12.121357 11.689934 18 C 9.222548 11.671031 14.957996 9.180202 8.200047 19 O 13.044943 15.277524 19.568917 12.498248 12.459778 20 O 13.162599 15.403363 19.773959 12.743623 12.463970 21 O 9.165546 11.589740 14.640634 9.272713 8.040061 22 O 8.200878 10.646218 14.184675 8.051134 7.280448 23 H 4.167763 3.441628 3.804395 5.202871 4.418070 24 H 4.221282 2.676338 3.938112 4.945749 4.948254 25 H 2.644430 3.405421 5.040516 3.637660 2.642942 26 H 2.775717 2.695713 5.102616 3.303652 3.489794 27 H 5.191059 4.524685 2.787915 5.838095 5.667317 28 H 5.125488 5.007512 2.625757 6.035798 5.184412 29 H 2.132617 2.084790 6.270965 3.179960 2.540058 30 H 2.732201 1.019134 7.423469 2.928410 3.873055 31 H 2.592205 1.020550 6.893649 2.540205 3.910942 32 H 1.878082 4.349120 8.471128 2.278001 0.976021 33 H 8.534157 7.269423 1.989608 9.414183 8.855925 34 H 9.356651 8.287227 2.031253 10.185778 9.637769 35 H 8.542617 8.150191 2.034092 9.410482 8.558289 36 H 7.083741 6.847240 2.039113 7.880145 7.156121 37 H 10.913575 13.242189 17.299552 10.640379 10.088586 38 H 10.184430 12.537341 16.518118 9.812215 9.443317 39 H 12.996846 15.393403 19.013300 12.733050 12.125806 40 H 11.330735 13.775510 16.937893 11.271675 10.301167 41 H 10.760422 13.228727 16.273498 10.615345 9.805771 42 H 13.479869 15.877808 19.267996 13.119259 12.696672 43 H 12.151439 14.505580 18.115776 11.713624 11.458329 44 H 13.551120 15.723935 20.316435 13.063556 12.929566 45 H 7.371423 9.822693 13.330123 7.306857 6.395261 11 12 13 14 15 11 N 0.000000 12 N 2.322478 0.000000 13 C 18.337616 16.877583 0.000000 14 C 19.718331 18.184147 1.546392 0.000000 15 C 17.562597 16.069333 1.536593 2.548444 0.000000 16 C 20.568738 19.083848 2.507317 1.530487 3.882023 17 N 19.639181 17.975578 2.469403 1.458324 2.981379 18 C 16.175820 14.757919 2.553446 3.912997 1.511082 19 O 20.888151 19.355629 3.377590 2.435599 4.755109 20 O 21.032732 19.658638 3.015692 2.397482 4.366493 21 O 15.803129 14.475909 3.567941 4.879440 2.428823 22 O 15.444440 13.996606 2.896124 4.315670 2.382650 23 H 4.723930 4.645168 14.342340 15.799579 13.742991 24 H 4.888229 4.824536 14.939715 16.362116 14.473882 25 H 6.305614 5.256198 12.240748 13.642394 11.643332 26 H 6.397890 5.359012 12.947961 14.299458 12.504966 27 H 4.117762 2.986911 15.077539 16.408112 14.484041 28 H 3.951991 2.709889 14.453648 15.814727 13.721199 29 H 7.265873 6.948839 12.440088 13.923473 12.021506 30 H 8.366837 8.198594 13.107703 14.543945 12.945926 31 H 7.975562 7.487076 13.125526 14.500206 12.947814 32 H 9.704684 8.646189 9.128412 10.572914 8.736214 33 H 1.014498 3.192295 18.581164 19.991724 17.855979 34 H 1.015871 2.514830 19.080037 20.435112 18.301663 35 H 2.459871 1.013510 17.325349 18.621229 16.445815 36 H 3.220131 1.011581 15.943900 17.232679 15.137738 37 H 18.534778 17.185963 1.095549 2.168104 2.176168 38 H 17.808293 16.325719 1.096324 2.165484 2.166288 39 H 20.267364 18.756986 2.158099 1.096922 2.749173 40 H 18.141732 16.686849 2.183737 2.835068 1.093721 41 H 17.535215 15.929624 2.149942 2.723971 1.096448 42 H 20.577051 18.880516 3.350917 2.040330 3.831342 43 H 19.446776 17.762049 2.792920 2.025411 3.512665 44 H 21.582081 20.230804 3.840372 3.228270 5.264724 45 H 14.571886 13.185066 3.795565 5.257341 3.205701 16 17 18 19 20 16 C 0.000000 17 N 2.487996 0.000000 18 C 5.060537 4.348476 0.000000 19 O 1.211573 2.827797 5.876611 0.000000 20 O 1.355055 3.664229 5.417380 2.255112 0.000000 21 O 6.034640 5.394989 1.210877 6.941928 6.216278 22 O 5.255520 4.595676 1.360856 5.846742 5.754217 23 H 16.505985 15.925474 12.303675 16.854834 16.838076 24 H 16.962440 16.442583 13.087882 17.196282 17.343731 25 H 14.380241 13.656066 10.267726 14.674422 14.830128 26 H 14.916173 14.257257 11.205169 15.077935 15.422101 27 H 17.136804 16.273825 13.175354 17.322103 17.687419 28 H 16.653126 15.718302 12.364519 16.951314 17.160411 29 H 14.489150 14.184086 10.590911 14.826847 14.735736 30 H 14.890506 14.834717 11.608826 15.085792 15.121465 31 H 14.878233 14.636188 11.668312 14.983547 15.249465 32 H 11.180123 10.760125 7.372784 11.495271 11.543350 33 H 20.792765 19.975360 16.443876 21.116173 21.207790 34 H 21.291962 20.303109 16.939778 21.580072 21.796930 35 H 19.578362 18.396359 15.138879 19.886349 20.153952 36 H 18.138312 16.999681 13.847362 18.399139 18.738009 37 H 2.668910 3.405429 2.840500 3.666921 2.657788 38 H 2.765760 2.708916 2.768297 3.291889 3.465956 39 H 2.134267 2.085934 4.186464 3.178528 2.538113 40 H 4.196921 3.409383 2.108919 5.215824 4.468280 41 H 4.165905 2.573879 2.130540 4.863264 4.916528 42 H 2.768398 1.018747 5.264440 2.978466 3.898445 43 H 2.571768 1.020565 4.691322 2.502642 3.891029 44 H 1.881079 4.354422 6.250296 2.290308 0.976293 45 H 6.159140 5.567671 1.876592 6.754788 6.567865 21 22 23 24 25 21 O 0.000000 22 O 2.250514 0.000000 23 H 11.961471 11.511538 0.000000 24 H 12.886041 12.158265 1.757829 0.000000 25 H 10.064500 9.386430 2.507735 3.072671 0.000000 26 H 11.159068 10.178790 3.077742 2.536986 1.762177 27 H 13.036839 12.240961 3.059307 2.501965 3.142974 28 H 12.092260 11.566551 2.505251 3.064533 2.566481 29 H 10.324775 9.731619 2.559795 3.032152 2.517260 30 H 11.521580 10.598582 4.123013 3.524463 4.176340 31 H 11.690719 10.566708 4.157731 3.157983 3.697483 32 H 7.301227 6.392787 5.377231 5.826356 3.436625 33 H 16.060602 15.698693 4.555715 4.621187 6.449845 34 H 16.598282 16.188307 5.631191 5.617159 7.067702 35 H 14.805879 14.445987 5.332010 5.709093 5.970887 36 H 13.599318 13.071720 4.400576 4.632629 4.548104 37 H 3.625083 3.264907 14.398047 15.021111 12.410585 38 H 3.913392 2.559638 13.795506 14.286825 11.642384 39 H 4.955065 4.880821 16.372347 17.025435 14.264962 40 H 2.545166 3.286213 14.355754 15.180131 12.332035 41 H 3.062344 2.704479 13.891473 14.588536 11.693812 42 H 6.248381 5.595316 16.915306 17.432619 14.632382 43 H 5.833022 4.642099 15.722652 16.135566 13.414663 44 H 7.070218 6.462882 17.325464 17.758876 15.334503 45 H 2.268140 0.975488 10.597025 11.292744 8.524473 26 27 28 29 30 26 H 0.000000 27 H 2.542636 0.000000 28 H 3.065481 1.767971 0.000000 29 H 3.054407 4.712012 4.409545 0.000000 30 H 3.657342 5.524902 5.916590 2.328057 0.000000 31 H 2.577743 4.585956 5.314541 2.917283 1.618123 32 H 4.131735 6.403873 5.970082 3.456445 4.474668 33 H 6.475859 4.370768 4.332725 7.058148 8.012069 34 H 7.018714 4.593524 4.641025 8.143391 9.130563 35 H 6.254648 3.966373 3.421310 7.680188 9.069128 36 H 4.708976 2.543077 2.103899 6.489542 7.808017 37 H 13.147059 15.333681 14.692283 12.395049 13.019566 38 H 12.232577 14.412420 13.893413 11.860046 12.403734 39 H 15.019767 17.082900 16.399629 14.530046 15.255348 40 H 13.290773 15.214203 14.359541 12.673571 13.695528 41 H 12.514453 14.414075 13.675236 12.288850 13.240022 42 H 15.227505 17.217872 16.660970 15.195613 15.844576 43 H 13.897406 15.955143 15.504731 13.950695 14.471312 44 H 15.845073 18.163998 17.709372 15.156289 15.404479 45 H 9.386848 11.438603 10.720306 8.824225 9.779074 31 32 33 34 35 31 H 0.000000 32 H 4.435583 0.000000 33 H 7.752471 9.774277 0.000000 34 H 8.627100 10.495604 1.674922 0.000000 35 H 8.423848 9.310766 3.448025 2.528001 0.000000 36 H 7.018457 7.861173 4.001321 3.509463 1.681058 37 H 13.166785 9.196375 18.725550 19.313937 17.646150 38 H 12.348858 8.501493 18.043823 18.531304 16.819608 39 H 15.272644 11.228124 20.547353 21.000422 19.152315 40 H 13.769423 9.480927 18.437777 18.897870 17.017538 41 H 13.113337 8.941325 17.883266 18.231285 16.289066 42 H 15.628506 11.768357 20.930906 21.228758 19.285686 43 H 14.206725 10.508678 19.774467 20.090350 18.225764 44 H 15.539160 12.002534 21.730879 22.344622 20.759814 45 H 9.797544 5.535733 14.807048 15.335900 13.635158 36 37 38 39 40 36 H 0.000000 37 H 16.278140 0.000000 38 H 15.384427 1.764841 0.000000 39 H 17.814621 2.506838 3.059398 0.000000 40 H 15.770939 2.516836 3.080970 2.589816 0.000000 41 H 14.975288 3.064822 2.515094 3.013985 1.769953 42 H 17.899401 4.177339 3.678466 2.311136 4.061725 43 H 16.779806 3.727980 2.625107 2.913591 4.152878 44 H 19.313666 3.457087 4.108295 3.456949 5.426950 45 H 12.278313 4.011395 3.467844 5.775474 3.974664 41 42 43 44 45 41 H 0.000000 42 H 3.397799 0.000000 43 H 3.084496 1.620086 0.000000 44 H 5.789887 4.516944 4.417527 0.000000 45 H 3.555956 6.563915 5.605533 7.254024 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.769733 0.636762 -0.283179 2 6 0 5.321703 0.830067 0.176617 3 6 0 7.492184 -0.474915 0.484588 4 6 0 4.607812 1.992817 -0.551114 5 7 0 8.856183 -0.610473 0.004649 6 6 0 3.122502 1.987289 -0.184066 7 7 0 5.252806 3.266541 -0.251664 8 6 0 9.528639 -1.653727 0.317815 9 8 0 2.582408 2.784052 0.553138 10 8 0 2.449536 0.960481 -0.762500 11 7 0 10.788122 -1.874066 -0.256781 12 7 0 9.169592 -2.667395 1.207765 13 6 0 -7.488294 -0.377167 -0.249099 14 6 0 -8.880799 -0.629850 0.374127 15 6 0 -6.770633 -1.695520 -0.577771 16 6 0 -9.601832 0.708440 0.551559 17 7 0 -8.754300 -1.370404 1.624042 18 6 0 -5.362009 -1.511641 -1.092878 19 8 0 -9.777907 1.265604 1.612914 20 8 0 -10.010791 1.231069 -0.629875 21 8 0 -4.906073 -1.994998 -2.105159 22 8 0 -4.614023 -0.731889 -0.265573 23 1 0 6.790765 0.391644 -1.353687 24 1 0 7.323362 1.572956 -0.165915 25 1 0 4.746219 -0.090328 0.016082 26 1 0 5.294061 1.033518 1.257897 27 1 0 7.479413 -0.230226 1.561514 28 1 0 6.914415 -1.415193 0.377305 29 1 0 4.679414 1.812168 -1.630928 30 1 0 4.854327 3.995479 -0.842001 31 1 0 5.004893 3.533841 0.701548 32 1 0 1.529274 1.027562 -0.444328 33 1 0 11.072694 -1.056449 -0.785675 34 1 0 11.498463 -2.138971 0.419411 35 1 0 9.494956 -3.589571 0.941437 36 1 0 8.195079 -2.669134 1.479087 37 1 0 -7.604983 0.230151 -1.153410 38 1 0 -6.884076 0.204119 0.457267 39 1 0 -9.468883 -1.230400 -0.330667 40 1 0 -7.317299 -2.263521 -1.335900 41 1 0 -6.731881 -2.303336 0.333961 42 1 0 -9.672233 -1.694664 1.924207 43 1 0 -8.448599 -0.722307 2.350727 44 1 0 -10.426119 2.090089 -0.423150 45 1 0 -3.729316 -0.686736 -0.674021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4400265 0.0286269 0.0276258 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1521.1285225856 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14258752 A.U. after 9 cycles Convg = 0.9839D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000326064 RMS 0.000041154 Step number 34 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 1.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00050 0.00130 0.00190 0.00228 Eigenvalues --- 0.00235 0.00236 0.00272 0.00358 0.00368 Eigenvalues --- 0.00578 0.00649 0.01413 0.01632 0.01773 Eigenvalues --- 0.02058 0.02682 0.02787 0.02890 0.03223 Eigenvalues --- 0.03417 0.03515 0.03567 0.03617 0.03735 Eigenvalues --- 0.03779 0.03945 0.03971 0.04237 0.04568 Eigenvalues --- 0.04612 0.04632 0.04660 0.04727 0.04740 Eigenvalues --- 0.04811 0.04867 0.05161 0.05326 0.05451 Eigenvalues --- 0.05765 0.06004 0.06283 0.06587 0.06663 Eigenvalues --- 0.08089 0.08299 0.08335 0.09767 0.11488 Eigenvalues --- 0.12036 0.12206 0.12251 0.13083 0.13470 Eigenvalues --- 0.13745 0.14106 0.15803 0.15932 0.15952 Eigenvalues --- 0.16012 0.16042 0.16049 0.16069 0.16135 Eigenvalues --- 0.16472 0.16883 0.17263 0.17757 0.19040 Eigenvalues --- 0.19106 0.19567 0.21705 0.21930 0.22086 Eigenvalues --- 0.22253 0.23134 0.24405 0.24779 0.24973 Eigenvalues --- 0.25076 0.25242 0.25644 0.26378 0.27295 Eigenvalues --- 0.27379 0.27443 0.27582 0.27855 0.28115 Eigenvalues --- 0.29558 0.34239 0.34265 0.34294 0.34305 Eigenvalues --- 0.34364 0.34379 0.34390 0.34395 0.34416 Eigenvalues --- 0.34449 0.34498 0.34510 0.35560 0.36359 Eigenvalues --- 0.37240 0.37720 0.37994 0.43989 0.44003 Eigenvalues --- 0.44016 0.44259 0.46777 0.49249 0.54033 Eigenvalues --- 0.60673 0.61110 0.61238 0.63363 0.63582 Eigenvalues --- 0.73583 0.75950 0.77879 0.78991 0.91071 Eigenvalues --- 0.93894 0.94094 0.96670 1.019041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.079 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.52232 -2.50034 -2.51606 3.12367 0.88652 DIIS coeff's: -0.62736 -1.87599 1.04315 0.21833 -0.06584 DIIS coeff's: -0.14859 -0.17126 0.04156 0.32701 -0.28373 DIIS coeff's: 0.00051 0.03766 -0.00087 -0.00788 0.01928 DIIS coeff's: -0.02312 0.00478 0.00293 -0.00491 -0.03884 DIIS coeff's: 0.03873 -0.00164 Cosine: 0.610 > 0.500 Length: 13.447 GDIIS step was calculated using 27 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.04934432 RMS(Int)= 0.02420012 Iteration 2 RMS(Cart)= 0.04311496 RMS(Int)= 0.00542848 Iteration 3 RMS(Cart)= 0.01245741 RMS(Int)= 0.00007192 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00007192 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007192 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89416 0.00000 0.00006 -0.00005 0.00001 2.89418 R2 2.89519 -0.00002 -0.00004 0.00005 0.00001 2.89520 R3 2.07570 -0.00000 0.00000 -0.00002 -0.00001 2.07569 R4 2.06726 -0.00000 0.00002 -0.00002 -0.00000 2.06725 R5 2.92219 0.00002 0.00034 -0.00019 0.00015 2.92234 R6 2.07361 -0.00001 -0.00001 0.00003 0.00003 2.07363 R7 2.07984 -0.00000 0.00006 -0.00004 0.00002 2.07985 R8 2.74447 0.00010 0.00019 -0.00002 0.00017 2.74464 R9 2.08710 -0.00002 -0.00007 0.00001 -0.00006 2.08704 R10 2.09534 -0.00002 -0.00002 -0.00002 -0.00004 2.09530 R11 2.89128 0.00007 0.00008 0.00001 0.00009 2.89137 R12 2.75671 -0.00005 -0.00028 0.00016 -0.00012 2.75659 R13 2.07333 -0.00001 -0.00021 0.00010 -0.00011 2.07322 R14 2.41903 -0.00011 -0.00003 -0.00002 -0.00005 2.41899 R15 2.29117 0.00005 -0.00002 0.00004 0.00002 2.29119 R16 2.56461 -0.00008 -0.00016 -0.00001 -0.00017 2.56443 R17 1.92588 -0.00001 0.00010 -0.00008 0.00002 1.92591 R18 1.92856 -0.00001 0.00010 -0.00009 0.00001 1.92857 R19 2.64899 0.00009 0.00062 -0.00006 0.00056 2.64955 R20 2.63781 0.00031 -0.00063 0.00035 -0.00028 2.63753 R21 1.84441 0.00008 0.00035 -0.00013 0.00027 1.84469 R22 12.08529 0.00005 0.43611 0.03036 0.46642 12.55172 R23 1.91712 0.00000 -0.00008 0.00009 0.00002 1.91714 R24 1.91972 0.00001 0.00006 -0.00002 0.00003 1.91975 R25 1.91526 0.00006 -0.00016 0.00010 -0.00006 1.91520 R26 1.91161 0.00005 -0.00017 0.00011 -0.00006 1.91155 R27 2.92226 -0.00002 -0.00011 0.00007 -0.00004 2.92221 R28 2.90374 0.00001 0.00011 -0.00013 -0.00002 2.90372 R29 2.07029 -0.00000 0.00006 -0.00006 0.00000 2.07029 R30 2.07175 0.00001 -0.00005 0.00005 0.00001 2.07176 R31 2.89220 0.00014 0.00049 -0.00010 0.00039 2.89259 R32 2.75583 -0.00008 -0.00005 -0.00002 -0.00007 2.75576 R33 2.07288 0.00001 -0.00006 0.00008 0.00002 2.07290 R34 2.85553 -0.00001 0.00009 -0.00004 0.00005 2.85558 R35 2.06683 0.00000 -0.00003 0.00003 -0.00000 2.06683 R36 2.07199 -0.00001 0.00004 -0.00001 0.00003 2.07202 R37 2.28954 0.00005 0.00015 -0.00006 0.00009 2.28963 R38 2.56068 -0.00033 -0.00053 -0.00002 -0.00054 2.56014 R39 1.92515 -0.00001 -0.00007 0.00004 -0.00003 1.92513 R40 1.92859 -0.00001 -0.00010 0.00007 -0.00003 1.92856 R41 2.28823 0.00008 0.00012 0.00001 0.00013 2.28835 R42 2.57165 -0.00005 -0.00066 0.00013 -0.00053 2.57112 R43 1.84493 0.00004 0.00007 0.00000 0.00007 1.84500 R44 12.08062 0.00002 0.42020 0.02901 0.44926 12.52987 R45 1.84340 0.00013 0.00028 -0.00007 0.00018 1.84359 A1 1.96815 -0.00000 -0.00011 0.00005 -0.00005 1.96809 A2 1.91650 0.00000 -0.00000 0.00001 0.00001 1.91651 A3 1.91590 -0.00000 0.00008 -0.00007 0.00001 1.91591 A4 1.89383 -0.00000 0.00008 -0.00002 0.00006 1.89389 A5 1.90562 0.00000 0.00002 0.00000 0.00002 1.90564 A6 1.86059 0.00000 -0.00006 0.00002 -0.00004 1.86055 A7 1.97155 -0.00001 0.00023 -0.00012 0.00011 1.97166 A8 1.92417 0.00000 -0.00001 -0.00002 -0.00003 1.92415 A9 1.91987 0.00001 -0.00002 0.00014 0.00012 1.91999 A10 1.89624 -0.00000 -0.00004 -0.00010 -0.00013 1.89611 A11 1.88784 -0.00000 -0.00010 0.00004 -0.00006 1.88778 A12 1.86044 0.00000 -0.00008 0.00006 -0.00002 1.86042 A13 1.92303 -0.00003 -0.00011 0.00002 -0.00009 1.92294 A14 1.89910 0.00001 -0.00002 -0.00001 -0.00003 1.89906 A15 1.89771 0.00001 0.00004 0.00007 0.00011 1.89782 A16 1.93239 0.00000 -0.00019 -0.00002 -0.00022 1.93218 A17 1.95871 -0.00000 0.00017 -0.00004 0.00013 1.95884 A18 1.85063 0.00000 0.00012 -0.00001 0.00012 1.85074 A19 1.90981 -0.00002 -0.00097 0.00011 -0.00087 1.90894 A20 1.93458 0.00001 -0.00022 0.00006 -0.00016 1.93442 A21 1.88518 -0.00000 0.00005 0.00002 0.00008 1.88526 A22 1.96399 0.00000 0.00025 -0.00000 0.00023 1.96422 A23 1.87430 0.00000 0.00068 -0.00016 0.00053 1.87483 A24 1.89329 0.00000 0.00026 -0.00003 0.00023 1.89352 A25 2.08128 0.00001 0.00023 0.00001 0.00023 2.08151 A26 2.18455 -0.00005 -0.00005 -0.00008 -0.00015 2.18441 A27 1.96262 0.00002 -0.00013 -0.00004 -0.00019 1.96243 A28 2.13586 0.00003 0.00021 0.00013 0.00032 2.13619 A29 1.91000 0.00001 0.00011 0.00005 0.00016 1.91016 A30 1.88916 0.00001 0.00001 0.00005 0.00006 1.88922 A31 1.83249 0.00000 -0.00006 0.00008 0.00002 1.83251 A32 2.09418 0.00001 -0.00025 0.00004 -0.00022 2.09396 A33 2.23025 0.00000 0.00053 -0.00015 0.00038 2.23063 A34 1.95876 -0.00001 -0.00028 0.00012 -0.00016 1.95859 A35 1.85105 0.00002 0.00048 -0.00016 0.00044 1.85149 A36 2.30241 -0.00004 -0.01088 -0.00121 -0.01217 2.29025 A37 0.45611 -0.00006 -0.01050 -0.00099 -0.01153 0.44458 A38 1.91670 0.00001 -0.00051 0.00038 -0.00011 1.91659 A39 1.97839 -0.00002 -0.00009 -0.00016 -0.00022 1.97817 A40 1.94017 -0.00000 -0.00004 -0.00000 0.00000 1.94017 A41 1.99395 -0.00002 0.00102 -0.00036 0.00094 1.99489 A42 2.00429 -0.00003 0.00084 -0.00031 0.00082 2.00511 A43 1.95863 -0.00002 0.00094 -0.00031 0.00105 1.95968 A44 1.94613 0.00002 0.00001 -0.00005 -0.00004 1.94609 A45 1.90428 -0.00000 -0.00005 0.00008 0.00004 1.90432 A46 1.89997 -0.00000 0.00019 -0.00006 0.00013 1.90010 A47 1.92709 -0.00001 -0.00011 0.00015 0.00004 1.92714 A48 1.91274 -0.00001 -0.00005 -0.00011 -0.00016 1.91258 A49 1.87194 0.00000 0.00001 -0.00002 -0.00001 1.87193 A50 1.90506 0.00001 0.00015 0.00006 0.00021 1.90527 A51 1.92868 0.00000 0.00015 0.00008 0.00022 1.92890 A52 1.88944 -0.00001 -0.00014 0.00012 -0.00001 1.88944 A53 1.96659 -0.00001 -0.00016 -0.00006 -0.00023 1.96637 A54 1.87617 -0.00000 0.00027 -0.00043 -0.00015 1.87602 A55 1.89566 0.00000 -0.00028 0.00023 -0.00005 1.89561 A56 1.98656 -0.00003 0.00007 0.00009 0.00015 1.98671 A57 1.93949 0.00000 0.00017 -0.00008 0.00009 1.93958 A58 1.89048 0.00001 -0.00020 0.00013 -0.00007 1.89040 A59 1.86799 0.00001 -0.00011 0.00004 -0.00007 1.86792 A60 1.89438 0.00001 0.00011 -0.00015 -0.00005 1.89433 A61 1.88196 -0.00001 -0.00002 -0.00004 -0.00006 1.88190 A62 2.17991 -0.00006 -0.00030 0.00004 -0.00025 2.17966 A63 1.95882 0.00001 0.00028 -0.00018 0.00011 1.95893 A64 2.14426 0.00005 -0.00001 0.00014 0.00014 2.14440 A65 1.91347 -0.00000 0.00003 -0.00005 -0.00002 1.91345 A66 1.88997 0.00001 0.00012 0.00001 0.00014 1.89011 A67 1.83613 -0.00001 0.00004 -0.00012 -0.00009 1.83604 A68 2.19865 -0.00004 -0.00014 -0.00022 -0.00036 2.19829 A69 1.95505 0.00003 0.00016 0.00004 0.00020 1.95524 A70 2.12938 0.00002 -0.00002 0.00018 0.00016 2.12954 A71 1.85786 0.00004 0.00035 -0.00019 0.00016 1.85802 A72 2.30352 -0.00001 0.00531 0.00021 0.00540 2.30892 A73 1.84467 -0.00002 0.00015 -0.00018 0.00007 1.84475 A74 0.46014 0.00001 0.00615 0.00050 0.00678 0.46692 A75 2.68209 0.00007 0.01322 0.00124 0.01426 2.69635 A76 2.67691 -0.00003 -0.00874 -0.00071 -0.00938 2.66753 D1 3.09670 0.00000 -0.00080 0.00026 -0.00054 3.09616 D2 -1.06133 -0.00000 -0.00070 0.00004 -0.00065 -1.06199 D3 0.98545 0.00000 -0.00082 0.00020 -0.00062 0.98483 D4 -1.07226 -0.00000 -0.00078 0.00028 -0.00050 -1.07276 D5 1.05289 -0.00000 -0.00067 0.00006 -0.00061 1.05228 D6 3.09968 0.00000 -0.00079 0.00021 -0.00058 3.09910 D7 0.96781 0.00000 -0.00081 0.00027 -0.00054 0.96727 D8 3.09296 -0.00000 -0.00070 0.00005 -0.00065 3.09231 D9 -1.14344 0.00000 -0.00082 0.00020 -0.00062 -1.14406 D10 3.14103 -0.00000 0.00002 0.00025 0.00028 3.14131 D11 -1.02054 -0.00001 -0.00030 0.00022 -0.00007 -1.02062 D12 0.98766 0.00001 -0.00014 0.00024 0.00011 0.98777 D13 1.01395 -0.00000 0.00004 0.00022 0.00026 1.01421 D14 3.13556 -0.00001 -0.00028 0.00019 -0.00009 3.13547 D15 -1.13942 0.00001 -0.00012 0.00021 0.00009 -1.13933 D16 -1.00748 -0.00000 0.00006 0.00020 0.00027 -1.00721 D17 1.11413 -0.00001 -0.00026 0.00018 -0.00008 1.11405 D18 3.12234 0.00001 -0.00010 0.00020 0.00009 3.12243 D19 3.00023 -0.00000 0.00079 -0.00053 0.00025 3.00048 D20 -1.10691 -0.00001 0.00023 -0.00041 -0.00018 -1.10709 D21 0.96501 0.00000 0.00046 -0.00040 0.00005 0.96506 D22 0.85942 -0.00000 0.00067 -0.00036 0.00030 0.85973 D23 3.03547 -0.00000 0.00012 -0.00024 -0.00012 3.03535 D24 -1.17580 0.00000 0.00034 -0.00023 0.00011 -1.17569 D25 -1.15361 -0.00000 0.00084 -0.00041 0.00043 -1.15319 D26 1.02243 -0.00000 0.00029 -0.00029 0.00000 1.02243 D27 3.09435 0.00000 0.00051 -0.00028 0.00023 3.09459 D28 -2.88973 -0.00001 0.00468 -0.00057 0.00411 -2.88562 D29 1.29177 -0.00001 0.00491 -0.00055 0.00435 1.29613 D30 -0.77233 -0.00001 0.00477 -0.00050 0.00427 -0.76806 D31 1.86303 -0.00000 -0.00559 -0.00073 -0.00632 1.85671 D32 -1.26019 -0.00001 -0.00485 -0.00099 -0.00584 -1.26603 D33 -0.29580 -0.00000 -0.00474 -0.00089 -0.00563 -0.30143 D34 2.86417 -0.00001 -0.00400 -0.00115 -0.00516 2.85901 D35 -2.37807 -0.00001 -0.00564 -0.00075 -0.00639 -2.38446 D36 0.78190 -0.00002 -0.00491 -0.00100 -0.00592 0.77599 D37 3.00041 -0.00000 0.00417 -0.00118 0.00299 3.00340 D38 -1.29484 0.00001 0.00416 -0.00103 0.00313 -1.29171 D39 -1.13777 -0.00002 0.00291 -0.00100 0.00191 -1.13586 D40 0.85016 -0.00001 0.00290 -0.00085 0.00205 0.85221 D41 0.93340 -0.00001 0.00407 -0.00122 0.00285 0.93625 D42 2.92134 0.00000 0.00406 -0.00107 0.00299 2.92433 D43 3.01614 0.00001 -0.00076 0.00030 -0.00046 3.01568 D44 -0.12895 0.00001 -0.00019 -0.00005 -0.00023 -0.12918 D45 3.10820 0.00002 -0.00171 0.00024 -0.00126 3.10694 D46 -3.09868 0.00001 0.00500 0.00064 0.00543 -3.09325 D47 -0.01560 0.00001 -0.00101 -0.00000 -0.00079 -0.01639 D48 0.06070 0.00001 0.00571 0.00040 0.00589 0.06660 D49 0.14345 0.00006 0.00069 0.00028 0.00099 0.14443 D50 2.32516 0.00005 0.00030 0.00046 0.00074 2.32590 D51 -2.99516 0.00006 0.00019 0.00058 0.00079 -2.99437 D52 -0.81345 0.00005 -0.00020 0.00076 0.00054 -0.81290 D53 2.54048 -0.00005 -0.00024 -0.00016 -0.00054 2.53994 D54 0.24153 0.00003 -0.00503 0.00097 -0.00392 0.23761 D55 -0.60439 -0.00005 0.00030 -0.00049 -0.00033 -0.60472 D56 -2.90334 0.00003 -0.00449 0.00064 -0.00371 -2.90705 D57 3.06438 0.00000 -0.01399 -0.00113 -0.01540 3.04898 D58 0.05193 0.00001 0.00099 -0.00005 0.00095 0.05288 D59 -0.51046 -0.00000 -0.02125 -0.00036 -0.02158 -0.53204 D60 -0.34337 0.00000 -0.00330 0.00087 -0.00240 -0.34576 D61 -3.04498 -0.00000 0.00015 -0.00037 -0.00023 -3.04520 D62 1.06622 -0.00000 0.00015 -0.00038 -0.00023 1.06599 D63 -1.00775 -0.00000 0.00049 -0.00078 -0.00029 -1.00804 D64 -0.91174 -0.00000 -0.00002 -0.00016 -0.00017 -0.91191 D65 -3.08372 0.00000 -0.00001 -0.00017 -0.00018 -3.08390 D66 1.12549 0.00000 0.00033 -0.00057 -0.00024 1.12525 D67 1.12588 -0.00000 0.00007 -0.00016 -0.00009 1.12579 D68 -1.04610 0.00000 0.00008 -0.00018 -0.00009 -1.04620 D69 -3.12007 0.00000 0.00042 -0.00057 -0.00015 -3.12023 D70 -3.06515 -0.00000 -0.00068 0.00042 -0.00026 -3.06541 D71 1.10770 0.00000 -0.00071 0.00036 -0.00035 1.10735 D72 -0.95651 -0.00000 -0.00066 0.00038 -0.00028 -0.95679 D73 1.09799 -0.00001 -0.00055 0.00024 -0.00031 1.09768 D74 -1.01235 -0.00000 -0.00058 0.00019 -0.00040 -1.01275 D75 -3.07656 -0.00000 -0.00054 0.00020 -0.00033 -3.07689 D76 -0.96029 0.00000 -0.00046 0.00024 -0.00022 -0.96052 D77 -3.07063 0.00000 -0.00050 0.00019 -0.00031 -3.07094 D78 1.14834 0.00000 -0.00045 0.00020 -0.00024 1.14810 D79 -1.86016 -0.00003 -0.00340 -0.00095 -0.00436 -1.86452 D80 1.26078 0.00000 -0.00336 -0.00086 -0.00422 1.25656 D81 0.28942 -0.00002 -0.00323 -0.00085 -0.00408 0.28533 D82 -2.87283 0.00001 -0.00319 -0.00076 -0.00394 -2.87678 D83 2.37739 -0.00003 -0.00349 -0.00089 -0.00438 2.37300 D84 -0.78486 0.00000 -0.00345 -0.00080 -0.00424 -0.78910 D85 -2.94063 -0.00000 0.00414 -0.00146 0.00268 -2.93796 D86 1.34807 -0.00000 0.00401 -0.00130 0.00272 1.35078 D87 1.20620 -0.00001 0.00396 -0.00155 0.00241 1.20861 D88 -0.78828 -0.00001 0.00383 -0.00138 0.00245 -0.78583 D89 -0.87045 -0.00001 0.00389 -0.00113 0.00277 -0.86768 D90 -2.86493 -0.00001 0.00377 -0.00096 0.00281 -2.86212 D91 -2.24108 0.00000 0.00105 -0.00160 -0.00056 -2.24164 D92 0.91623 -0.00001 0.00108 -0.00137 -0.00029 0.91594 D93 -0.09123 -0.00000 0.00122 -0.00162 -0.00039 -0.09162 D94 3.06608 -0.00001 0.00126 -0.00139 -0.00012 3.06596 D95 1.93566 -0.00000 0.00120 -0.00172 -0.00053 1.93513 D96 -1.19022 -0.00001 0.00123 -0.00149 -0.00026 -1.19047 D97 -3.10617 -0.00001 0.00042 -0.00044 -0.00000 -3.10617 D98 0.01526 0.00002 0.00050 -0.00036 0.00013 0.01539 D99 3.08616 -0.00000 -0.01636 -0.00204 -0.01862 3.06753 D100 3.12625 0.00001 0.00026 -0.00030 0.00018 3.12644 D101 -0.04043 -0.00001 -0.01633 -0.00182 -0.01836 -0.05880 D102 -0.00034 0.00001 0.00030 -0.00007 0.00045 0.00011 D103 -0.25729 0.00002 0.02831 0.00422 0.03254 -0.22475 D104 -0.34430 -0.00001 -0.00699 0.00051 -0.00668 -0.35099 D105 -3.02344 0.00002 0.02429 0.00244 0.02643 -2.99701 D106 0.05100 -0.00001 -0.00268 -0.00040 -0.00331 0.04769 Item Value Threshold Converged? Maximum Force 0.000326 0.002500 YES RMS Force 0.000041 0.001667 YES Maximum Displacement 0.312648 0.010000 NO RMS Displacement 0.103121 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531532 0.000000 3 C 1.532072 2.551201 0.000000 4 C 2.566212 1.546437 3.934819 0.000000 5 N 2.447795 3.820648 1.452403 5.013599 0.000000 6 C 3.890155 2.510454 5.059312 1.530047 6.297092 7 N 3.036171 2.474665 4.421935 1.458724 5.299022 8 C 3.635422 4.887300 2.359153 6.185803 1.280073 9 O 4.777147 3.382435 5.889272 2.438748 7.151010 10 O 4.360351 3.026928 5.392015 2.401598 6.643216 11 N 4.737832 6.113776 3.656906 7.295755 2.323326 12 N 4.347341 5.301448 2.854384 6.754551 2.403530 13 C 14.542277 13.117688 15.246909 12.570170 16.599574 14 C 15.957649 14.516685 16.616442 14.007018 17.986492 15 C 13.995542 12.622681 14.608899 12.201023 15.934083 16 C 16.631491 15.164010 17.372252 14.544383 18.753190 17 N 15.998740 14.546202 16.542538 14.170040 17.935379 18 C 12.606002 11.262960 13.253052 10.825972 14.554234 19 O 16.897802 15.401938 17.622869 14.792871 19.027872 20 O 17.038287 15.598329 17.862547 14.878504 19.212377 21 O 12.376113 11.113116 13.028513 10.683293 14.269683 22 O 11.714903 10.312679 12.383357 9.857122 13.727015 23 H 1.098406 2.166152 2.149964 2.824091 2.667570 24 H 1.093944 2.162383 2.155345 2.774641 2.673056 25 H 2.170901 1.097320 2.812295 2.163397 4.143029 26 H 2.170336 1.100611 2.775594 2.159593 4.118376 27 H 2.158244 2.774445 1.104415 4.201203 2.112697 28 H 2.160554 2.760196 1.108783 4.218982 2.134844 29 H 2.751172 2.155144 4.197745 1.097103 5.098485 30 H 3.907959 3.358135 5.358298 2.038701 6.161403 31 H 3.530296 2.770791 4.719849 2.025230 5.697418 32 H 5.258244 3.849054 6.220305 3.228268 7.522315 33 H 4.650886 6.128209 3.843539 7.151353 2.395094 34 H 5.528297 6.857987 4.339096 8.093370 3.080763 35 H 5.174967 6.126038 3.731641 7.567146 3.187953 36 H 4.008930 4.712293 2.510649 6.223744 2.617700 37 H 14.662740 13.259762 15.456531 12.603651 16.781684 38 H 13.919732 12.461277 14.631377 11.906471 16.009074 39 H 16.595293 15.186036 17.247248 14.683404 18.592788 40 H 14.680549 13.351213 15.289260 12.931299 16.580074 41 H 14.073764 12.691158 14.587550 12.385660 15.932636 42 H 16.980144 15.528784 17.497131 15.173525 18.891335 43 H 15.727031 14.247108 16.276096 13.862583 17.689886 44 H 17.497552 16.045620 18.360632 15.272320 19.715597 45 H 10.844324 9.467288 11.540085 8.999490 12.863326 6 7 8 9 10 6 C 0.000000 7 N 2.485991 0.000000 8 C 7.384712 6.543513 0.000000 9 O 1.212446 2.831404 8.242427 0.000000 10 O 1.357039 3.664945 7.625079 2.252674 0.000000 11 N 8.582530 7.553867 1.402084 9.466946 8.822946 12 N 7.756274 7.259430 1.395720 8.571551 7.889102 13 C 11.107038 13.481724 17.325145 10.807032 10.287722 14 C 12.528539 14.898306 18.683702 12.178837 11.740015 15 C 10.795598 13.239189 16.583259 10.645467 9.842087 16 C 13.041387 15.319498 19.516563 12.580497 12.367152 17 N 12.690446 15.083046 18.567177 12.323595 11.918640 18 C 9.457398 11.903183 15.223317 9.394519 8.448662 19 O 13.270923 15.495841 19.798978 12.714987 12.694726 20 O 13.399072 15.634299 20.017901 12.968880 12.709632 21 O 9.402851 11.828479 14.918643 9.486172 8.291460 22 O 8.431457 10.871509 14.437827 8.263695 7.523273 23 H 4.167835 3.442188 3.802891 5.201969 4.418835 24 H 4.220976 2.676294 3.938400 4.943968 4.949147 25 H 2.643529 3.405265 5.040034 3.633813 2.646094 26 H 2.774632 2.695523 5.103132 3.298293 3.492823 27 H 5.190027 4.524024 2.789704 5.832788 5.670596 28 H 5.124918 5.007495 2.624871 6.031518 5.187941 29 H 2.133010 2.084857 6.270411 3.181685 2.538187 30 H 2.731688 1.019146 7.424801 2.929869 3.870437 31 H 2.593310 1.020555 6.891468 2.541442 3.912013 32 H 1.878402 4.349211 8.471562 2.278692 0.976166 33 H 8.533410 7.268680 1.989799 9.411199 8.857305 34 H 9.356395 8.288473 2.031388 10.182965 9.639654 35 H 8.540838 8.150380 2.034533 9.405735 8.559235 36 H 7.083569 6.848583 2.039472 7.876108 7.159755 37 H 11.158188 13.482053 17.556616 10.870988 10.343379 38 H 10.414157 12.760071 16.758780 10.029715 9.682858 39 H 13.231904 15.623225 19.267708 12.952768 12.373303 40 H 11.566011 14.008873 17.205783 11.487307 10.550023 41 H 10.979604 13.444106 16.524602 10.816108 10.038435 42 H 13.694552 16.085724 19.501542 13.319891 12.923876 43 H 12.363326 14.709981 18.343323 11.912985 11.681464 44 H 13.786034 15.953347 20.555384 13.288845 13.172473 45 H 7.605142 10.051883 13.588513 7.520016 6.642082 11 12 13 14 15 11 N 0.000000 12 N 2.322475 0.000000 13 C 18.591556 17.124193 0.000000 14 C 19.967210 18.426211 1.546369 0.000000 15 C 17.825484 16.324559 1.536580 2.548380 0.000000 16 C 20.810975 19.319261 2.507652 1.530694 3.882301 17 N 19.877338 18.209113 2.469540 1.458286 2.981392 18 C 16.444436 15.018344 2.553584 3.913058 1.511110 19 O 21.120410 19.582539 3.379635 2.435671 4.756484 20 O 21.280256 19.897294 3.013572 2.397515 4.365208 21 O 16.085687 14.747446 3.568149 4.879363 2.428688 22 O 15.699326 14.245941 2.896254 4.315934 2.382604 23 H 4.722266 4.643052 14.596553 16.048356 14.002139 24 H 4.888022 4.825859 15.183036 16.599050 14.720691 25 H 6.305185 5.255584 12.489727 13.886039 11.896162 26 H 6.398322 5.360844 13.182673 14.528192 12.741394 27 H 4.119352 2.990912 15.318046 16.642518 14.730340 28 H 3.951763 2.708077 14.704828 16.060928 13.979859 29 H 7.264963 6.948089 12.686979 14.165159 12.268383 30 H 8.367953 8.200454 13.331900 14.763043 13.166662 31 H 7.973037 7.486404 13.348268 14.717183 13.167542 32 H 9.704849 8.646758 9.371788 10.811699 8.974546 33 H 1.014507 3.192194 18.836685 20.241795 18.120103 34 H 1.015889 2.514474 19.331044 20.680799 18.561578 35 H 2.460647 1.013478 17.572541 18.864754 16.702397 36 H 3.220802 1.011550 16.189341 17.473759 15.391641 37 H 18.795338 17.437126 1.095550 2.168111 2.176190 38 H 18.050980 16.562833 1.096327 2.165564 2.166161 39 H 20.525834 19.006999 2.158082 1.096933 2.749233 40 H 18.414353 16.949674 2.183789 2.834915 1.093720 41 H 17.789515 16.178287 2.149889 2.723966 1.096466 42 H 20.813558 19.112215 3.350763 2.040273 3.830236 43 H 19.676340 17.988366 2.794507 2.025462 3.514516 44 H 21.824387 20.464505 3.839066 3.228432 5.263937 45 H 14.831829 13.438858 3.795797 5.257671 3.205762 16 17 18 19 20 16 C 0.000000 17 N 2.487951 0.000000 18 C 5.061008 4.348742 0.000000 19 O 1.211619 2.826909 5.879058 0.000000 20 O 1.354767 3.664488 5.415255 2.254983 0.000000 21 O 6.035168 5.394923 1.210945 6.944328 6.214521 22 O 5.256113 4.596500 1.360577 5.850165 5.751193 23 H 16.750928 16.160806 12.568630 17.090333 17.089344 24 H 17.196421 16.666530 13.341067 17.422037 17.583309 25 H 14.620146 13.888406 10.526181 14.906655 15.073543 26 H 15.142567 14.475144 11.447103 15.298204 15.651417 27 H 17.366311 16.498344 13.428163 17.543998 17.920130 28 H 16.893408 15.954528 12.628938 17.182901 17.404343 29 H 14.730191 14.410383 10.842066 15.059499 14.983886 30 H 15.111662 15.038145 11.832430 15.300395 15.349985 31 H 15.096651 14.839436 11.891874 15.196669 15.473040 32 H 11.419799 10.985194 7.612877 11.729225 11.786130 33 H 21.036518 20.213619 16.714057 21.349498 21.457696 34 H 21.531002 20.538484 17.205640 21.809426 22.040946 35 H 19.814727 18.631910 15.399741 20.113985 20.393520 36 H 18.372741 17.232720 14.106254 18.625395 18.975128 37 H 2.669360 3.405533 2.840564 3.669408 2.655084 38 H 2.766164 2.709264 2.768417 3.295062 3.462940 39 H 2.134346 2.085870 4.186496 3.177549 2.539685 40 H 4.197211 3.409041 2.108891 5.216523 4.468063 41 H 4.166082 2.573932 2.130540 4.864044 4.915656 42 H 2.769364 1.018733 5.263699 2.978017 3.900532 43 H 2.570798 1.020549 4.693876 2.500992 3.889785 44 H 1.880964 4.354615 6.248876 2.290348 0.976332 45 H 6.159836 5.568580 1.876468 6.758540 6.564698 21 22 23 24 25 21 O 0.000000 22 O 2.250423 0.000000 23 H 12.238878 11.763770 0.000000 24 H 13.149662 12.402290 1.757795 0.000000 25 H 10.330559 9.637045 2.507504 3.072666 0.000000 26 H 11.406451 10.416501 3.077804 2.537335 1.762183 27 H 13.298758 12.486352 3.059288 2.501909 3.143377 28 H 12.367433 11.820161 2.505346 3.064585 2.566878 29 H 10.585127 9.971783 2.560415 3.032043 2.517221 30 H 11.751703 10.813969 4.125368 3.525672 4.176407 31 H 11.918918 10.785799 4.156567 3.155737 3.696240 32 H 7.539396 6.630522 5.377542 5.826914 3.437715 33 H 16.345500 15.954581 4.555162 4.620415 6.449849 34 H 16.877629 16.441354 5.630164 5.618445 7.067463 35 H 15.078247 14.694372 5.328814 5.709670 5.969397 36 H 13.868360 13.320223 4.399824 4.634209 4.548405 37 H 3.625419 3.264687 14.660948 15.272927 12.665579 38 H 3.913719 2.559913 14.038753 14.521435 11.883025 39 H 4.954824 4.880963 16.629891 17.269543 14.514953 40 H 2.544818 3.286042 14.623559 15.433785 12.590060 41 H 3.062054 2.704594 14.139018 14.824244 11.936915 42 H 6.246964 5.595661 17.149081 17.654382 14.862642 43 H 5.835283 4.645555 15.949888 16.352885 13.640698 44 H 7.069192 6.460647 17.572643 17.995051 15.574043 45 H 2.268151 0.975585 10.854657 11.542600 8.780474 26 27 28 29 30 26 H 0.000000 27 H 2.542394 0.000000 28 H 3.065189 1.768003 0.000000 29 H 3.054434 4.712121 4.410256 0.000000 30 H 3.656749 5.524763 5.917548 2.329299 0.000000 31 H 2.575599 4.582423 5.312099 2.917565 1.618148 32 H 4.133206 6.405457 5.971658 3.455747 4.473172 33 H 6.475628 4.370963 4.333061 7.057917 8.013112 34 H 7.020006 4.595582 4.640095 8.143356 9.133183 35 H 6.255927 3.970299 3.419667 7.678107 9.070003 36 H 4.710777 2.546700 2.102969 6.489899 7.809966 37 H 13.387817 15.579691 14.948759 12.652483 13.255183 38 H 12.461488 14.645363 14.134893 12.096925 12.620135 39 H 15.253193 17.323595 16.653626 14.779366 15.480624 40 H 13.530757 15.466016 14.625373 12.927821 13.922404 41 H 12.741659 14.652319 13.925822 12.521980 13.447131 42 H 15.442828 17.439800 16.895260 15.420717 16.046867 43 H 14.110770 16.173730 15.733569 14.169854 14.669211 44 H 16.071485 18.392577 17.948501 15.401773 15.632125 45 H 9.629598 11.689696 10.979014 9.068614 9.997124 31 32 33 34 35 31 H 0.000000 32 H 4.437439 0.000000 33 H 7.749160 9.774804 0.000000 34 H 8.626099 10.496261 1.674945 0.000000 35 H 8.422478 9.310032 3.448816 2.528260 0.000000 36 H 7.017710 7.862803 4.001897 3.509043 1.681597 37 H 13.398798 9.446954 18.988691 19.571283 17.897489 38 H 12.566165 8.738969 18.287650 18.771683 17.056565 39 H 15.494102 11.470666 20.807420 21.255260 19.404426 40 H 13.993151 9.720940 18.712166 19.167019 17.282516 41 H 13.321200 9.166860 18.137788 18.483030 16.539670 42 H 15.829793 11.991848 21.167493 21.462241 19.519863 43 H 14.405927 10.729291 20.003778 20.317554 18.453617 44 H 15.761766 12.243201 21.975629 22.583513 20.994182 45 H 10.020076 5.776085 15.068320 15.594132 13.887216 36 37 38 39 40 36 H 0.000000 37 H 16.527547 0.000000 38 H 15.620760 1.764837 0.000000 39 H 18.063216 2.506756 3.059459 0.000000 40 H 16.031794 2.517080 3.080929 2.589757 0.000000 41 H 15.223102 3.064820 2.514802 3.014289 1.769927 42 H 18.130568 4.177199 3.679102 2.310124 4.059777 43 H 17.005915 3.729243 2.627350 2.913332 4.154005 44 H 19.545872 3.455539 4.106163 3.458126 5.427041 45 H 12.531039 4.011259 3.468269 5.775629 3.974551 41 42 43 44 45 41 H 0.000000 42 H 3.396687 0.000000 43 H 3.086377 1.620008 0.000000 44 H 5.789293 4.519064 4.416094 0.000000 45 H 3.556177 6.564291 5.609147 7.251666 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.883149 0.631016 -0.281759 2 6 0 5.432226 0.820876 0.170309 3 6 0 7.603962 -0.479201 0.489662 4 6 0 4.719624 1.982675 -0.560369 5 7 0 8.971015 -0.611215 0.017205 6 6 0 3.232601 1.972715 -0.200224 7 7 0 5.360152 3.257451 -0.256160 8 6 0 9.643012 -1.654919 0.329759 9 8 0 2.688232 2.763727 0.540038 10 8 0 2.564015 0.948759 -0.788496 11 7 0 10.906104 -1.871197 -0.239153 12 7 0 9.280755 -2.672904 1.213224 13 6 0 -7.624664 -0.369029 -0.248602 14 6 0 -9.011624 -0.614848 0.389499 15 6 0 -6.915197 -1.690944 -0.580682 16 6 0 -9.726201 0.726619 0.570796 17 7 0 -8.875403 -1.352490 1.640069 18 6 0 -5.511317 -1.513938 -1.111007 19 8 0 -9.893067 1.284881 1.633115 20 8 0 -10.140760 1.250150 -0.607954 21 8 0 -5.067957 -2.002773 -2.126319 22 8 0 -4.751908 -0.734349 -0.294485 23 1 0 6.910500 0.386253 -1.352197 24 1 0 7.433993 1.568446 -0.161308 25 1 0 4.859586 -0.100616 0.005847 26 1 0 5.398143 1.023378 1.251593 27 1 0 7.584869 -0.234726 1.566510 28 1 0 7.029065 -1.420824 0.379038 29 1 0 4.797320 1.803092 -1.639882 30 1 0 4.961441 3.986742 -0.845924 31 1 0 5.108877 3.521866 0.696981 32 1 0 1.642183 1.011323 -0.473520 33 1 0 11.192676 -1.050586 -0.762313 34 1 0 11.612902 -2.138620 0.439782 35 1 0 9.608147 -3.593828 0.945174 36 1 0 8.305707 -2.675835 1.482492 37 1 0 -7.748331 0.236140 -1.153426 38 1 0 -7.011026 0.211976 0.449835 39 1 0 -9.609126 -1.215044 -0.307651 40 1 0 -7.471736 -2.259368 -1.331270 41 1 0 -6.869146 -2.296079 0.332515 42 1 0 -9.791182 -1.674586 1.948972 43 1 0 -8.562466 -0.703178 2.362555 44 1 0 -10.551305 2.111000 -0.399112 45 1 0 -3.871335 -0.693723 -0.712462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4392701 0.0277582 0.0268272 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1515.7648374356 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14262223 A.U. after 10 cycles Convg = 0.2844D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000307493 RMS 0.000033463 Step number 35 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 6.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00051 0.00129 0.00186 0.00228 Eigenvalues --- 0.00235 0.00236 0.00272 0.00360 0.00367 Eigenvalues --- 0.00583 0.00629 0.01349 0.01514 0.01756 Eigenvalues --- 0.02035 0.02687 0.02788 0.02867 0.03220 Eigenvalues --- 0.03416 0.03507 0.03519 0.03594 0.03739 Eigenvalues --- 0.03777 0.03876 0.03971 0.04228 0.04452 Eigenvalues --- 0.04578 0.04616 0.04636 0.04678 0.04739 Eigenvalues --- 0.04778 0.04847 0.05051 0.05326 0.05451 Eigenvalues --- 0.05765 0.06001 0.06156 0.06580 0.06644 Eigenvalues --- 0.08086 0.08298 0.08334 0.09769 0.11466 Eigenvalues --- 0.12036 0.12205 0.12252 0.13079 0.13474 Eigenvalues --- 0.13584 0.14103 0.15762 0.15902 0.15952 Eigenvalues --- 0.15990 0.16012 0.16045 0.16062 0.16137 Eigenvalues --- 0.16431 0.16777 0.17271 0.17759 0.18945 Eigenvalues --- 0.19067 0.19565 0.21700 0.21925 0.22095 Eigenvalues --- 0.22251 0.23112 0.24312 0.24690 0.24957 Eigenvalues --- 0.25039 0.25234 0.25626 0.26261 0.27140 Eigenvalues --- 0.27362 0.27417 0.27568 0.27827 0.28104 Eigenvalues --- 0.29518 0.33961 0.34240 0.34271 0.34296 Eigenvalues --- 0.34315 0.34366 0.34390 0.34396 0.34416 Eigenvalues --- 0.34428 0.34449 0.34502 0.34911 0.35756 Eigenvalues --- 0.36617 0.37620 0.37945 0.43989 0.43996 Eigenvalues --- 0.44014 0.44247 0.46512 0.49103 0.53160 Eigenvalues --- 0.59402 0.61049 0.61158 0.62646 0.63561 Eigenvalues --- 0.67222 0.75204 0.76802 0.78782 0.88815 Eigenvalues --- 0.91216 0.93898 0.94487 1.003611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.332 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.51022 -3.15532 1.64638 0.20807 -0.73778 DIIS coeff's: 0.58730 -0.22322 -0.34467 0.58915 -0.15474 DIIS coeff's: 0.13164 -0.08226 -0.11482 0.18007 0.04865 DIIS coeff's: -0.22829 0.17300 -0.00187 -0.03859 -0.01452 DIIS coeff's: 0.03743 -0.00357 -0.02615 0.01625 -0.00580 DIIS coeff's: 0.00342 Cosine: 0.584 > 0.500 Length: 11.419 GDIIS step was calculated using 26 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.04880352 RMS(Int)= 0.01754530 Iteration 2 RMS(Cart)= 0.04033139 RMS(Int)= 0.00004753 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00004707 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004707 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89418 0.00000 -0.00000 0.00000 0.00000 2.89418 R2 2.89520 -0.00001 -0.00009 0.00005 -0.00004 2.89516 R3 2.07569 0.00000 -0.00003 0.00003 -0.00000 2.07568 R4 2.06725 0.00000 0.00002 -0.00002 0.00001 2.06726 R5 2.92234 0.00000 0.00019 -0.00012 0.00007 2.92241 R6 2.07363 0.00000 -0.00005 0.00005 -0.00000 2.07363 R7 2.07985 -0.00001 0.00002 -0.00005 -0.00003 2.07983 R8 2.74464 0.00004 0.00045 -0.00012 0.00033 2.74497 R9 2.08704 -0.00001 -0.00016 0.00006 -0.00011 2.08694 R10 2.09530 -0.00002 -0.00007 -0.00002 -0.00009 2.09520 R11 2.89137 0.00004 0.00050 -0.00013 0.00038 2.89175 R12 2.75659 -0.00003 -0.00031 -0.00001 -0.00031 2.75628 R13 2.07322 0.00000 -0.00005 0.00008 0.00003 2.07325 R14 2.41899 -0.00009 -0.00015 -0.00004 -0.00019 2.41880 R15 2.29119 0.00004 0.00003 0.00001 0.00004 2.29123 R16 2.56443 -0.00006 -0.00031 0.00000 -0.00031 2.56413 R17 1.92591 -0.00001 -0.00008 0.00002 -0.00006 1.92585 R18 1.92857 -0.00000 -0.00007 0.00004 -0.00003 1.92854 R19 2.64955 -0.00010 0.00013 -0.00010 0.00003 2.64958 R20 2.63753 0.00031 0.00071 0.00022 0.00092 2.63845 R21 1.84469 -0.00002 0.00012 -0.00003 0.00006 1.84475 R22 12.55172 0.00003 0.36473 0.02973 0.39447 12.94618 R23 1.91714 -0.00000 0.00002 0.00004 0.00006 1.91719 R24 1.91975 -0.00000 0.00001 0.00003 0.00004 1.91980 R25 1.91520 0.00004 0.00017 0.00002 0.00019 1.91539 R26 1.91155 0.00003 0.00016 -0.00001 0.00015 1.91170 R27 2.92221 -0.00001 -0.00011 -0.00007 -0.00018 2.92204 R28 2.90372 0.00001 0.00004 -0.00002 0.00002 2.90374 R29 2.07029 -0.00001 -0.00003 -0.00002 -0.00005 2.07024 R30 2.07176 0.00001 0.00005 0.00003 0.00007 2.07183 R31 2.89259 0.00009 0.00080 -0.00009 0.00071 2.89330 R32 2.75576 -0.00007 -0.00043 0.00008 -0.00036 2.75541 R33 2.07290 0.00001 0.00005 0.00005 0.00010 2.07301 R34 2.85558 -0.00001 0.00002 0.00010 0.00012 2.85570 R35 2.06683 0.00000 0.00004 0.00001 0.00005 2.06688 R36 2.07202 -0.00001 -0.00004 -0.00003 -0.00008 2.07194 R37 2.28963 0.00001 0.00009 -0.00001 0.00007 2.28970 R38 2.56014 -0.00015 -0.00086 0.00012 -0.00074 2.55940 R39 1.92513 -0.00000 -0.00011 0.00009 -0.00002 1.92510 R40 1.92856 -0.00000 -0.00012 0.00009 -0.00004 1.92852 R41 2.28835 0.00003 0.00015 -0.00005 0.00010 2.28846 R42 2.57112 0.00009 -0.00046 0.00018 -0.00028 2.57084 R43 1.84500 0.00001 0.00001 0.00006 0.00007 1.84507 R44 12.52987 0.00003 0.35089 0.02849 0.37938 12.90925 R45 1.84359 0.00004 0.00010 0.00010 0.00019 1.84378 A1 1.96809 0.00002 0.00003 0.00010 0.00013 1.96822 A2 1.91651 -0.00001 0.00008 -0.00016 -0.00008 1.91644 A3 1.91591 -0.00001 -0.00007 0.00009 0.00001 1.91592 A4 1.89389 -0.00001 -0.00014 0.00014 0.00001 1.89390 A5 1.90564 -0.00001 0.00011 -0.00016 -0.00005 1.90559 A6 1.86055 0.00001 -0.00001 -0.00002 -0.00002 1.86053 A7 1.97166 -0.00003 -0.00018 0.00000 -0.00018 1.97148 A8 1.92415 0.00001 0.00004 0.00005 0.00009 1.92424 A9 1.91999 0.00001 0.00022 -0.00016 0.00006 1.92005 A10 1.89611 0.00001 -0.00004 0.00007 0.00003 1.89615 A11 1.88778 0.00001 -0.00014 0.00011 -0.00003 1.88775 A12 1.86042 -0.00000 0.00012 -0.00008 0.00004 1.86046 A13 1.92294 -0.00002 -0.00018 -0.00001 -0.00019 1.92275 A14 1.89906 0.00001 0.00008 0.00010 0.00018 1.89924 A15 1.89782 0.00000 0.00006 -0.00002 0.00004 1.89785 A16 1.93218 0.00001 -0.00020 0.00005 -0.00016 1.93202 A17 1.95884 0.00000 0.00001 -0.00004 -0.00003 1.95881 A18 1.85074 0.00000 0.00026 -0.00007 0.00019 1.85093 A19 1.90894 0.00003 0.00006 0.00013 0.00019 1.90913 A20 1.93442 -0.00000 0.00004 0.00001 0.00006 1.93448 A21 1.88526 -0.00001 -0.00028 0.00023 -0.00005 1.88521 A22 1.96422 -0.00002 0.00039 -0.00046 -0.00007 1.96415 A23 1.87483 -0.00001 -0.00042 0.00013 -0.00029 1.87454 A24 1.89352 0.00001 0.00017 -0.00002 0.00015 1.89367 A25 2.08151 0.00000 0.00030 -0.00008 0.00023 2.08174 A26 2.18441 -0.00005 -0.00029 0.00006 -0.00022 2.18419 A27 1.96243 0.00004 0.00002 -0.00003 -0.00001 1.96242 A28 2.13619 0.00000 0.00027 -0.00003 0.00025 2.13643 A29 1.91016 -0.00000 0.00022 -0.00006 0.00016 1.91032 A30 1.88922 -0.00001 0.00031 -0.00015 0.00016 1.88938 A31 1.83251 0.00002 0.00023 0.00004 0.00027 1.83278 A32 2.09396 0.00004 -0.00001 0.00014 0.00013 2.09409 A33 2.23063 -0.00003 0.00017 -0.00005 0.00013 2.23075 A34 1.95859 -0.00001 -0.00016 -0.00010 -0.00026 1.95834 A35 1.85149 0.00000 0.00049 -0.00021 0.00022 1.85171 A36 2.29025 -0.00005 -0.00994 -0.00133 -0.01122 2.27903 A37 0.44458 -0.00005 -0.00952 -0.00103 -0.01053 0.43405 A38 1.91659 0.00002 -0.00020 0.00039 0.00018 1.91677 A39 1.97817 -0.00001 -0.00035 0.00006 -0.00030 1.97787 A40 1.94017 -0.00001 -0.00041 0.00028 -0.00014 1.94004 A41 1.99489 -0.00005 -0.00045 -0.00048 -0.00085 1.99404 A42 2.00511 -0.00005 -0.00061 -0.00049 -0.00102 2.00409 A43 1.95968 -0.00003 -0.00031 -0.00074 -0.00093 1.95874 A44 1.94609 0.00003 0.00006 0.00002 0.00008 1.94617 A45 1.90432 -0.00001 0.00004 -0.00006 -0.00002 1.90430 A46 1.90010 -0.00001 0.00008 0.00006 0.00014 1.90024 A47 1.92714 -0.00001 -0.00006 -0.00008 -0.00014 1.92700 A48 1.91258 -0.00001 -0.00005 0.00011 0.00006 1.91264 A49 1.87193 0.00001 -0.00008 -0.00005 -0.00013 1.87180 A50 1.90527 0.00002 0.00023 0.00012 0.00035 1.90561 A51 1.92890 0.00000 0.00029 -0.00001 0.00027 1.92917 A52 1.88944 -0.00001 -0.00026 0.00011 -0.00015 1.88929 A53 1.96637 -0.00001 0.00007 -0.00003 0.00003 1.96639 A54 1.87602 -0.00001 -0.00023 -0.00019 -0.00043 1.87560 A55 1.89561 0.00000 -0.00012 0.00002 -0.00011 1.89550 A56 1.98671 -0.00005 -0.00002 0.00004 0.00003 1.98674 A57 1.93958 0.00000 -0.00026 0.00003 -0.00023 1.93935 A58 1.89040 0.00002 0.00040 -0.00001 0.00039 1.89079 A59 1.86792 0.00002 -0.00015 -0.00004 -0.00019 1.86773 A60 1.89433 0.00002 0.00024 0.00012 0.00036 1.89469 A61 1.88190 -0.00001 -0.00023 -0.00015 -0.00038 1.88152 A62 2.17966 -0.00003 -0.00032 0.00005 -0.00025 2.17941 A63 1.95893 0.00001 0.00009 0.00001 0.00011 1.95904 A64 2.14440 0.00001 0.00021 -0.00006 0.00016 2.14456 A65 1.91345 -0.00000 0.00010 -0.00009 0.00002 1.91347 A66 1.89011 -0.00000 0.00028 -0.00012 0.00016 1.89027 A67 1.83604 0.00000 -0.00004 -0.00011 -0.00015 1.83589 A68 2.19829 -0.00001 -0.00060 0.00013 -0.00046 2.19783 A69 1.95524 0.00002 0.00034 0.00018 0.00052 1.95576 A70 2.12954 -0.00001 0.00026 -0.00031 -0.00005 2.12949 A71 1.85802 0.00003 0.00043 -0.00013 0.00030 1.85831 A72 2.30892 -0.00002 0.00387 0.00019 0.00402 2.31293 A73 1.84475 -0.00003 -0.00020 -0.00007 -0.00022 1.84453 A74 0.46692 0.00000 0.00554 0.00043 0.00607 0.47299 A75 2.69635 0.00007 0.01142 0.00128 0.01283 2.70918 A76 2.66753 -0.00002 -0.00767 -0.00060 -0.00827 2.65926 D1 3.09616 -0.00000 0.00039 -0.00067 -0.00028 3.09588 D2 -1.06199 -0.00000 0.00024 -0.00054 -0.00030 -1.06228 D3 0.98483 0.00001 0.00054 -0.00070 -0.00016 0.98467 D4 -1.07276 -0.00000 0.00029 -0.00053 -0.00024 -1.07300 D5 1.05228 -0.00000 0.00014 -0.00041 -0.00026 1.05202 D6 3.09910 0.00001 0.00044 -0.00057 -0.00012 3.09897 D7 0.96727 -0.00000 0.00029 -0.00060 -0.00031 0.96696 D8 3.09231 -0.00000 0.00014 -0.00047 -0.00033 3.09199 D9 -1.14406 0.00000 0.00044 -0.00063 -0.00019 -1.14425 D10 3.14131 -0.00000 0.00055 -0.00096 -0.00042 3.14089 D11 -1.02062 -0.00001 0.00023 -0.00085 -0.00062 -1.02123 D12 0.98777 0.00000 0.00061 -0.00089 -0.00028 0.98749 D13 1.01421 -0.00000 0.00052 -0.00093 -0.00040 1.01381 D14 3.13547 -0.00000 0.00021 -0.00081 -0.00060 3.13487 D15 -1.13933 0.00001 0.00059 -0.00085 -0.00026 -1.13959 D16 -1.00721 -0.00000 0.00055 -0.00090 -0.00035 -1.00756 D17 1.11405 -0.00000 0.00023 -0.00078 -0.00055 1.11350 D18 3.12243 0.00001 0.00061 -0.00082 -0.00021 3.12222 D19 3.00048 0.00000 -0.00049 0.00012 -0.00037 3.00011 D20 -1.10709 -0.00001 0.00007 -0.00036 -0.00029 -1.10737 D21 0.96506 0.00000 0.00013 -0.00024 -0.00010 0.96496 D22 0.85973 0.00000 -0.00039 0.00000 -0.00039 0.85934 D23 3.03535 -0.00000 0.00017 -0.00048 -0.00030 3.03504 D24 -1.17569 0.00001 0.00024 -0.00035 -0.00012 -1.17581 D25 -1.15319 -0.00000 -0.00043 0.00000 -0.00043 -1.15362 D26 1.02243 -0.00001 0.00013 -0.00048 -0.00035 1.02209 D27 3.09459 -0.00000 0.00019 -0.00035 -0.00016 3.09442 D28 -2.88562 -0.00001 0.00254 -0.00094 0.00160 -2.88402 D29 1.29613 -0.00001 0.00269 -0.00109 0.00160 1.29773 D30 -0.76806 -0.00002 0.00250 -0.00101 0.00149 -0.76658 D31 1.85671 0.00001 0.00050 -0.00071 -0.00021 1.85650 D32 -1.26603 -0.00000 -0.00014 -0.00054 -0.00068 -1.26671 D33 -0.30143 0.00000 0.00012 -0.00050 -0.00038 -0.30181 D34 2.85901 -0.00001 -0.00051 -0.00034 -0.00085 2.85817 D35 -2.38446 0.00001 -0.00004 -0.00029 -0.00033 -2.38479 D36 0.77599 -0.00000 -0.00067 -0.00013 -0.00080 0.77519 D37 3.00340 -0.00003 0.00188 -0.00127 0.00062 3.00402 D38 -1.29171 -0.00002 0.00244 -0.00133 0.00111 -1.29060 D39 -1.13586 -0.00000 0.00227 -0.00141 0.00086 -1.13501 D40 0.85221 0.00001 0.00283 -0.00148 0.00135 0.85356 D41 0.93625 -0.00002 0.00210 -0.00154 0.00055 0.93680 D42 2.92433 -0.00001 0.00265 -0.00161 0.00104 2.92537 D43 3.01568 -0.00000 -0.00021 0.00001 -0.00020 3.01548 D44 -0.12918 -0.00000 -0.00015 -0.00009 -0.00024 -0.12942 D45 3.10694 0.00004 0.00208 -0.00008 0.00196 3.10890 D46 -3.09325 0.00003 0.00623 0.00043 0.00670 -3.08655 D47 -0.01639 0.00003 0.00148 0.00007 0.00151 -0.01488 D48 0.06660 0.00002 0.00563 0.00059 0.00626 0.07285 D49 0.14443 0.00004 0.00291 0.00025 0.00315 0.14759 D50 2.32590 0.00004 0.00192 0.00097 0.00289 2.32879 D51 -2.99437 0.00004 0.00285 0.00034 0.00319 -2.99118 D52 -0.81290 0.00004 0.00186 0.00105 0.00292 -0.80998 D53 2.53994 -0.00007 -0.00219 -0.00059 -0.00281 2.53712 D54 0.23761 0.00008 -0.00105 0.00151 0.00050 0.23811 D55 -0.60472 -0.00007 -0.00213 -0.00069 -0.00285 -0.60757 D56 -2.90705 0.00008 -0.00099 0.00142 0.00047 -2.90658 D57 3.04898 0.00001 -0.01103 -0.00154 -0.01241 3.03657 D58 0.05288 0.00001 0.00097 -0.00014 0.00102 0.05390 D59 -0.53204 0.00001 -0.01716 -0.00001 -0.01727 -0.54931 D60 -0.34576 0.00000 -0.00356 0.00157 -0.00199 -0.34775 D61 -3.04520 0.00001 0.00060 -0.00025 0.00035 -3.04485 D62 1.06599 0.00000 0.00017 -0.00028 -0.00011 1.06588 D63 -1.00804 0.00000 0.00031 -0.00036 -0.00005 -1.00809 D64 -0.91191 0.00000 0.00060 -0.00038 0.00022 -0.91169 D65 -3.08390 -0.00000 0.00017 -0.00041 -0.00024 -3.08414 D66 1.12525 0.00000 0.00030 -0.00049 -0.00018 1.12507 D67 1.12579 -0.00000 0.00057 -0.00044 0.00013 1.12593 D68 -1.04620 -0.00001 0.00014 -0.00046 -0.00032 -1.04652 D69 -3.12023 -0.00000 0.00028 -0.00054 -0.00026 -3.12049 D70 -3.06541 -0.00001 -0.00228 -0.00029 -0.00257 -3.06797 D71 1.10735 0.00000 -0.00188 -0.00029 -0.00217 1.10518 D72 -0.95679 -0.00000 -0.00170 -0.00012 -0.00182 -0.95861 D73 1.09768 -0.00001 -0.00234 -0.00017 -0.00251 1.09518 D74 -1.01275 0.00000 -0.00194 -0.00017 -0.00211 -1.01485 D75 -3.07689 -0.00000 -0.00175 0.00000 -0.00175 -3.07864 D76 -0.96052 -0.00001 -0.00218 -0.00013 -0.00230 -0.96282 D77 -3.07094 0.00001 -0.00178 -0.00013 -0.00191 -3.07285 D78 1.14810 0.00000 -0.00159 0.00005 -0.00155 1.14655 D79 -1.86452 -0.00003 -0.00268 -0.00080 -0.00348 -1.86800 D80 1.25656 0.00001 -0.00186 -0.00088 -0.00274 1.25382 D81 0.28533 -0.00001 -0.00210 -0.00076 -0.00286 0.28247 D82 -2.87678 0.00002 -0.00128 -0.00084 -0.00212 -2.87890 D83 2.37300 -0.00002 -0.00237 -0.00089 -0.00326 2.36974 D84 -0.78910 0.00001 -0.00155 -0.00097 -0.00252 -0.79162 D85 -2.93796 -0.00000 0.00001 -0.00179 -0.00178 -2.93974 D86 1.35078 -0.00000 -0.00014 -0.00155 -0.00170 1.34909 D87 1.20861 -0.00002 -0.00054 -0.00191 -0.00245 1.20617 D88 -0.78583 -0.00002 -0.00070 -0.00167 -0.00236 -0.78820 D89 -0.86768 -0.00001 -0.00020 -0.00166 -0.00186 -0.86954 D90 -2.86212 -0.00001 -0.00036 -0.00142 -0.00178 -2.86390 D91 -2.24164 0.00002 -0.00205 -0.00150 -0.00355 -2.24519 D92 0.91594 -0.00000 -0.00283 -0.00150 -0.00433 0.91161 D93 -0.09162 -0.00000 -0.00251 -0.00146 -0.00396 -0.09558 D94 3.06596 -0.00002 -0.00328 -0.00146 -0.00474 3.06122 D95 1.93513 0.00001 -0.00272 -0.00160 -0.00432 1.93081 D96 -1.19047 -0.00001 -0.00349 -0.00160 -0.00509 -1.19557 D97 -3.10617 -0.00002 -0.00017 -0.00042 -0.00059 -3.10676 D98 0.01539 0.00001 0.00063 -0.00050 0.00013 0.01552 D99 3.06753 0.00000 -0.01381 -0.00210 -0.01587 3.05166 D100 3.12644 0.00002 0.00200 -0.00021 0.00176 3.12820 D101 -0.05880 -0.00002 -0.01453 -0.00210 -0.01661 -0.07541 D102 0.00011 0.00000 0.00127 -0.00022 0.00103 0.00114 D103 -0.22475 0.00003 0.02520 0.00521 0.03034 -0.19441 D104 -0.35099 -0.00001 -0.00730 0.00125 -0.00575 -0.35674 D105 -2.99701 0.00003 0.02174 0.00255 0.02442 -2.97258 D106 0.04769 -0.00001 -0.00275 -0.00046 -0.00272 0.04497 Item Value Threshold Converged? Maximum Force 0.000307 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.260785 0.010000 NO RMS Displacement 0.088084 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531533 0.000000 3 C 1.532052 2.551293 0.000000 4 C 2.566089 1.546473 3.934798 0.000000 5 N 2.447755 3.820753 1.452576 5.013436 0.000000 6 C 3.890359 2.510817 5.059773 1.530247 6.297400 7 N 3.036142 2.474610 4.421795 1.458558 5.298914 8 C 3.635212 4.887372 2.359380 6.185537 1.279974 9 O 4.777261 3.382617 5.889595 2.438811 7.151306 10 O 4.360678 3.027607 5.392956 2.401626 6.643750 11 N 4.737542 6.113706 3.657160 7.295216 2.323342 12 N 4.347731 5.302167 2.855097 6.755061 2.403961 13 C 14.751713 13.323646 15.458541 12.771044 16.813403 14 C 16.164352 14.719947 16.826155 14.204650 18.198387 15 C 14.209876 12.831595 14.826495 12.402895 16.154966 16 C 16.833925 15.364194 17.576910 14.740346 18.959333 17 N 16.200684 14.744563 16.749242 14.360602 18.144156 18 C 12.824629 11.475805 13.474423 11.031534 14.778954 19 O 17.095757 15.598510 17.823487 14.984840 19.229331 20 O 17.241277 15.798655 18.066633 15.076183 19.418376 21 O 12.601858 11.330718 13.256072 10.894294 14.502170 22 O 11.926813 10.521055 12.598932 10.056734 13.944266 23 H 1.098404 2.166095 2.149950 2.823963 2.667273 24 H 1.093947 2.162397 2.155290 2.774343 2.673047 25 H 2.170967 1.097320 2.812631 2.163454 4.143272 26 H 2.170373 1.100597 2.775700 2.159593 4.118709 27 H 2.158318 2.774982 1.104359 4.201519 2.112693 28 H 2.160526 2.760206 1.108733 4.219068 2.134935 29 H 2.750923 2.155151 4.197629 1.097118 5.098024 30 H 3.908108 3.358166 5.358308 2.038644 6.161416 31 H 3.529680 2.770308 4.718997 2.025184 5.696707 32 H 5.259193 3.850457 6.222203 3.228489 7.523712 33 H 4.651418 6.128841 3.844247 7.151597 2.395580 34 H 5.528859 6.858628 4.339617 8.093870 3.081325 35 H 5.173701 6.125043 3.731192 7.565739 3.187478 36 H 4.008575 4.712399 2.510599 6.223685 2.617376 37 H 14.874227 13.467598 15.668779 12.808416 16.996432 38 H 14.123351 12.662630 14.837423 12.102404 16.216450 39 H 16.806525 15.392737 17.461349 14.884703 18.809896 40 H 14.899932 13.563701 15.511591 13.137288 16.806838 41 H 14.282175 12.893973 14.800937 12.579359 16.149224 42 H 17.181519 15.726278 17.703609 15.363093 19.100142 43 H 15.921178 14.438638 16.475175 14.046169 17.890331 44 H 17.697433 16.243471 18.561375 15.468050 19.917843 45 H 11.060829 9.680043 11.759823 9.203133 13.084750 6 7 8 9 10 6 C 0.000000 7 N 2.485966 0.000000 8 C 7.384995 6.543473 0.000000 9 O 1.212469 2.831260 8.242887 0.000000 10 O 1.356877 3.664632 7.625493 2.252700 0.000000 11 N 8.582489 7.553640 1.402099 9.467139 8.822875 12 N 7.757369 7.260259 1.396208 8.572932 7.890349 13 C 11.303811 13.672400 17.540629 10.990826 10.495172 14 C 12.722436 15.085412 18.898093 12.360290 11.944830 15 C 10.990448 13.430003 16.806479 10.824067 10.049126 16 C 13.235296 15.505819 19.724690 12.764320 12.570600 17 N 12.876944 15.262452 18.779623 12.497294 12.116351 18 C 9.654657 12.097695 15.449602 9.573847 8.658358 19 O 13.461895 15.678418 20.002657 12.897389 12.894411 20 O 13.594254 15.823106 20.225221 13.154000 12.913840 21 O 9.602141 12.028934 15.152146 9.665039 8.503250 22 O 8.625201 11.059892 14.656722 8.441363 7.728462 23 H 4.167799 3.442314 3.801968 5.201912 4.418671 24 H 4.221088 2.676163 3.938461 4.944039 4.949216 25 H 2.643765 3.405177 5.040090 3.633874 2.646980 26 H 2.775178 2.695329 5.103789 3.298630 3.493880 27 H 5.191112 4.523948 2.790450 5.833713 5.672381 28 H 5.125400 5.007385 2.624698 6.031797 5.189130 29 H 2.132977 2.084833 6.269578 3.181668 2.537708 30 H 2.731337 1.019116 7.424786 2.929233 3.869715 31 H 2.593879 1.020537 6.891023 2.542075 3.912356 32 H 1.878432 4.348993 8.473041 2.278990 0.976199 33 H 8.534119 7.268744 1.989957 9.411789 8.858314 34 H 9.357243 8.289847 2.031228 10.184273 9.640065 35 H 8.539950 8.149673 2.034506 9.405417 8.558156 36 H 7.084188 6.848801 2.039330 7.877048 7.160647 37 H 11.358752 13.677577 17.772128 11.059005 10.553769 38 H 10.607390 12.946159 16.967706 10.211677 9.885592 39 H 13.428240 15.813902 19.487432 13.135481 12.581102 40 H 11.763372 14.203989 17.434977 11.667336 10.759777 41 H 11.165917 13.626317 16.744664 10.986012 10.236995 42 H 13.879940 16.263821 19.714517 13.492277 13.120896 43 H 12.543937 14.882813 18.547390 12.082309 11.872290 44 H 13.980079 16.140805 20.758779 13.474202 13.374608 45 H 7.801826 10.244032 13.810949 7.698675 6.850824 11 12 13 14 15 11 N 0.000000 12 N 2.322692 0.000000 13 C 18.808786 17.338780 0.000000 14 C 20.183434 18.640742 1.546276 0.000000 15 C 18.051219 16.546624 1.536592 2.548382 0.000000 16 C 21.020409 19.527652 2.508188 1.531067 3.882826 17 N 20.091487 18.423132 2.469542 1.458098 2.981540 18 C 16.673094 15.242427 2.553667 3.913197 1.511172 19 O 21.324865 19.787333 3.381516 2.435887 4.757988 20 O 21.489248 20.103859 3.012493 2.397606 4.364516 21 O 16.322694 14.976803 3.569161 4.879400 2.428512 22 O 15.919203 14.464054 2.894742 4.316239 2.382954 23 H 4.721197 4.642553 14.810276 16.259565 14.221777 24 H 4.887984 4.826712 15.387402 16.800146 14.929329 25 H 6.305079 5.256091 12.701037 14.095334 12.111385 26 H 6.398900 5.362308 13.381893 14.724934 12.942266 27 H 4.119979 2.992682 15.524612 16.847165 14.941764 28 H 3.951747 2.707879 14.919999 16.275080 14.201718 29 H 7.263748 6.947945 12.892771 14.367818 12.476384 30 H 8.367722 8.201272 13.517481 14.945130 13.351445 31 H 7.972481 7.486903 13.532510 14.898016 13.350539 32 H 9.705730 8.649327 9.575908 11.013513 9.175706 33 H 1.014536 3.192435 19.054695 20.458120 18.346688 34 H 1.015913 2.513239 19.546416 20.895212 18.785090 35 H 2.460887 1.013579 17.787189 19.080282 16.925169 36 H 3.220665 1.011630 16.402323 17.687008 15.611600 37 H 19.012844 17.650575 1.095523 2.167998 2.176079 38 H 18.260917 16.771461 1.096366 2.165615 2.166242 39 H 20.748107 19.226315 2.157932 1.096988 2.749158 40 H 18.647036 17.176894 2.183656 2.833766 1.093744 41 H 18.011982 16.398581 2.150157 2.725161 1.096424 42 H 21.028516 19.327159 3.350862 2.040110 3.831133 43 H 19.881506 18.194597 2.793823 2.025395 3.513544 44 H 22.029118 20.667376 3.838844 3.228747 5.263848 45 H 15.055124 13.659653 3.794450 5.257802 3.206003 16 17 18 19 20 16 C 0.000000 17 N 2.488132 0.000000 18 C 5.061599 4.350118 0.000000 19 O 1.211658 2.826586 5.881828 0.000000 20 O 1.354377 3.664552 5.413251 2.254764 0.000000 21 O 6.036310 5.395163 1.211000 6.947475 6.213776 22 O 5.255752 4.600577 1.360429 5.853227 5.746207 23 H 16.957212 16.366713 12.792327 17.291214 17.296850 24 H 17.393775 16.862203 13.554352 17.614929 17.781790 25 H 14.825580 14.093664 10.744892 15.108386 15.278395 26 H 15.337117 14.667713 11.651492 15.490313 15.845403 27 H 17.566646 16.700480 13.643288 17.741205 18.119373 28 H 17.101944 16.166575 12.853739 17.387430 17.611697 29 H 14.930405 14.605242 11.053699 15.254545 15.186726 30 H 15.293743 15.211348 12.020244 15.478396 15.535699 31 H 15.277727 15.012908 12.078220 15.375064 15.656116 32 H 11.621481 11.179903 7.815330 11.928096 11.987860 33 H 21.246034 20.426842 16.944180 21.553423 21.667564 34 H 21.738907 20.751194 17.432057 22.012784 22.248148 35 H 20.023637 18.847734 15.623519 20.319300 20.600255 36 H 18.580146 17.445894 14.327855 18.829690 19.180238 37 H 2.669773 3.405436 2.839396 3.671409 2.653619 38 H 2.766891 2.709640 2.769535 3.298014 3.461406 39 H 2.134392 2.085672 4.185834 3.176797 2.540475 40 H 4.196773 3.407389 2.108821 5.216421 4.467424 41 H 4.167578 2.575389 2.130831 4.866076 4.916169 42 H 2.768375 1.018721 5.265499 2.974877 3.900500 43 H 2.571914 1.020531 4.694441 2.502612 3.890229 44 H 1.880855 4.354827 6.247807 2.290430 0.976370 45 H 6.159318 5.572708 1.876261 6.761857 6.559038 21 22 23 24 25 21 O 0.000000 22 O 2.250308 0.000000 23 H 12.471501 11.978077 0.000000 24 H 13.370495 12.608885 1.757781 0.000000 25 H 10.553438 9.851137 2.507416 3.072717 0.000000 26 H 11.613555 10.618975 3.077781 2.537468 1.762195 27 H 13.518459 12.697864 3.059317 2.501759 3.144307 28 H 12.597817 12.038831 2.505443 3.064519 2.567199 29 H 10.804531 10.174187 2.560135 3.031528 2.517296 30 H 11.946097 10.993916 4.125794 3.525646 4.176419 31 H 12.109474 10.968120 4.156207 3.155055 3.695819 32 H 7.740111 6.831279 5.377708 5.827542 3.439391 33 H 16.585194 16.174980 4.555754 4.620605 6.450833 34 H 17.111695 16.660023 5.629743 5.619923 7.067533 35 H 15.307198 14.911348 5.326136 5.709214 5.967909 36 H 14.094045 13.536798 4.398543 4.634358 4.548309 37 H 3.626340 3.259639 14.877185 15.480132 12.877694 38 H 3.915937 2.559571 14.245228 14.720246 12.089304 39 H 4.953682 4.880448 16.846721 17.475074 14.727841 40 H 2.544413 3.286006 14.849671 15.647526 12.808778 41 H 3.060804 2.707621 14.352219 15.026353 12.146876 42 H 6.247518 5.600041 17.354898 17.849144 15.067431 43 H 5.835103 4.648860 16.146936 16.540989 13.838769 44 H 7.069511 6.456515 17.776537 18.190717 15.776005 45 H 2.267798 0.975686 11.073293 11.753992 8.998654 26 27 28 29 30 26 H 0.000000 27 H 2.543045 0.000000 28 H 3.065052 1.768045 0.000000 29 H 3.054419 4.712291 4.410395 0.000000 30 H 3.656503 5.524724 5.917655 2.329596 0.000000 31 H 2.574854 4.581615 5.311257 2.917675 1.618281 32 H 4.135358 6.408488 5.973843 3.455094 4.472068 33 H 6.476291 4.370988 4.334128 7.057966 8.013318 34 H 7.021469 4.596752 4.639472 8.143042 9.134600 35 H 6.256184 3.971615 3.418006 7.675673 9.069158 36 H 4.711751 2.548264 2.101789 6.489173 7.810151 37 H 13.588368 15.786541 15.163607 12.862897 13.446854 38 H 12.657580 14.847569 14.344075 12.296008 12.800511 39 H 15.452292 17.531685 16.872367 14.986980 15.666727 40 H 13.733897 15.680999 14.852048 13.141602 14.112221 41 H 12.937142 14.859983 14.144402 12.721078 13.622315 42 H 15.634220 17.641375 17.107602 15.615084 16.218932 43 H 14.297748 16.369275 15.937704 14.356479 14.835544 44 H 16.263646 18.589006 18.152253 15.602058 15.816822 45 H 9.836000 11.905273 11.201143 9.274890 10.180045 31 32 33 34 35 31 H 0.000000 32 H 4.438235 0.000000 33 H 7.748525 9.776525 0.000000 34 H 8.627206 10.497710 1.674908 0.000000 35 H 8.421772 9.310323 3.449212 2.527265 0.000000 36 H 7.017677 7.865165 4.001899 3.507910 1.681221 37 H 13.587571 9.653545 19.207846 19.786737 18.110416 38 H 12.747120 8.939804 18.497946 18.980305 17.264741 39 H 15.677543 11.674263 21.030187 21.475322 19.625172 40 H 14.179326 9.923148 18.946261 19.396989 17.510974 41 H 13.495961 9.359475 18.360150 18.703606 16.761459 42 H 16.001665 12.185720 21.381245 21.675687 19.737290 43 H 14.573902 10.918126 20.207624 20.521740 18.661310 44 H 15.944194 12.443435 22.181112 22.786694 21.197004 45 H 10.205794 5.979257 15.292611 15.816214 14.106058 36 37 38 39 40 36 H 0.000000 37 H 16.738913 0.000000 38 H 15.828253 1.764765 0.000000 39 H 18.280761 2.506478 3.059471 0.000000 40 H 16.256205 2.517519 3.080957 2.588317 0.000000 41 H 15.441721 3.064945 2.514582 3.015858 1.769669 42 H 18.344659 4.177090 3.679191 2.310503 4.058953 43 H 17.211734 3.728783 2.626812 2.913419 4.151774 44 H 19.747504 3.455141 4.105692 3.458638 5.426775 45 H 12.749960 4.006123 3.468546 5.774600 3.974259 41 42 43 44 45 41 H 0.000000 42 H 3.399324 0.000000 43 H 3.085921 1.619890 0.000000 44 H 5.790212 4.518569 4.417082 0.000000 45 H 3.558937 6.568728 5.612808 7.246887 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.978979 0.626726 -0.281211 2 6 0 5.525902 0.811619 0.165977 3 6 0 7.701087 -0.481096 0.492399 4 6 0 4.812183 1.971426 -0.566848 5 7 0 9.070090 -0.608478 0.023800 6 6 0 3.323603 1.956537 -0.212496 7 7 0 5.447221 3.248064 -0.259744 8 6 0 9.744321 -1.650540 0.336614 9 8 0 2.774075 2.745470 0.526208 10 8 0 2.660539 0.931342 -0.804471 11 7 0 11.009640 -1.862320 -0.229070 12 7 0 9.382766 -2.671353 1.217873 13 6 0 -7.739376 -0.364135 -0.245784 14 6 0 -9.124401 -0.599256 0.400277 15 6 0 -7.037504 -1.691454 -0.572459 16 6 0 -9.832687 0.746731 0.575819 17 7 0 -8.986224 -1.329317 1.654856 18 6 0 -5.636535 -1.524280 -1.113736 19 8 0 -9.995184 1.310990 1.635688 20 8 0 -10.247423 1.265639 -0.604463 21 8 0 -5.201565 -2.025800 -2.126554 22 8 0 -4.869542 -0.737270 -0.311798 23 1 0 7.010688 0.382236 -1.351590 24 1 0 7.526244 1.566003 -0.158823 25 1 0 4.956787 -0.111644 -0.000771 26 1 0 5.487403 1.013703 1.247177 27 1 0 7.678257 -0.236726 1.569140 28 1 0 7.129726 -1.424602 0.380002 29 1 0 4.894373 1.792463 -1.646147 30 1 0 5.047968 3.976468 -0.850188 31 1 0 5.192457 3.510834 0.692907 32 1 0 1.736802 0.991654 -0.494573 33 1 0 11.296743 -1.039068 -0.747829 34 1 0 11.714512 -2.131251 0.451306 35 1 0 9.711935 -3.590989 0.947209 36 1 0 8.406684 -2.677163 1.483627 37 1 0 -7.864462 0.235517 -1.154048 38 1 0 -7.119747 0.218778 0.445801 39 1 0 -9.727841 -1.201210 -0.290297 40 1 0 -7.601428 -2.263036 -1.315129 41 1 0 -6.988114 -2.290318 0.344639 42 1 0 -9.902351 -1.643499 1.970754 43 1 0 -8.665407 -0.677337 2.371432 44 1 0 -10.654157 2.129282 -0.399557 45 1 0 -3.992169 -0.702901 -0.737235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4397079 0.0270455 0.0261671 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1511.3519369006 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14264841 A.U. after 10 cycles Convg = 0.2882D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000146958 RMS 0.000024286 Step number 36 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 5.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00051 0.00131 0.00186 0.00228 Eigenvalues --- 0.00235 0.00238 0.00272 0.00356 0.00368 Eigenvalues --- 0.00583 0.00609 0.01185 0.01496 0.01717 Eigenvalues --- 0.02025 0.02729 0.02787 0.02887 0.03061 Eigenvalues --- 0.03269 0.03417 0.03516 0.03592 0.03722 Eigenvalues --- 0.03799 0.03828 0.03994 0.04176 0.04324 Eigenvalues --- 0.04571 0.04612 0.04644 0.04667 0.04743 Eigenvalues --- 0.04759 0.04844 0.05030 0.05327 0.05444 Eigenvalues --- 0.05763 0.06007 0.06131 0.06580 0.06640 Eigenvalues --- 0.08087 0.08299 0.08332 0.09778 0.11465 Eigenvalues --- 0.12037 0.12207 0.12250 0.13079 0.13391 Eigenvalues --- 0.13480 0.14101 0.15757 0.15874 0.15941 Eigenvalues --- 0.15981 0.16012 0.16042 0.16063 0.16130 Eigenvalues --- 0.16430 0.16767 0.17274 0.17766 0.18780 Eigenvalues --- 0.19060 0.19570 0.21680 0.21924 0.22095 Eigenvalues --- 0.22244 0.23154 0.24264 0.24774 0.24932 Eigenvalues --- 0.25019 0.25229 0.25578 0.26274 0.27134 Eigenvalues --- 0.27362 0.27418 0.27573 0.27827 0.28106 Eigenvalues --- 0.29483 0.33836 0.34243 0.34272 0.34296 Eigenvalues --- 0.34311 0.34366 0.34390 0.34397 0.34415 Eigenvalues --- 0.34428 0.34449 0.34510 0.34850 0.35698 Eigenvalues --- 0.36633 0.37618 0.37984 0.43988 0.43991 Eigenvalues --- 0.44014 0.44217 0.46523 0.48860 0.53211 Eigenvalues --- 0.58683 0.60920 0.61164 0.61758 0.63299 Eigenvalues --- 0.67197 0.75090 0.76799 0.78611 0.88437 Eigenvalues --- 0.91032 0.93892 0.94496 1.003691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cut down GDIIS permanently because of the redundancy. E 1 DIIS coeff's: 1.18352 0.23594 -0.68593 0.26647 Cosine: 0.604 > 0.500 Length: 8.198 GDIIS step was calculated using 4 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.04672235 RMS(Int)= 0.00514775 Iteration 2 RMS(Cart)= 0.01180585 RMS(Int)= 0.00003499 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00003498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89418 -0.00000 0.00000 -0.00002 -0.00001 2.89416 R2 2.89516 -0.00000 -0.00002 -0.00002 -0.00004 2.89512 R3 2.07568 0.00000 -0.00000 0.00000 0.00000 2.07568 R4 2.06726 0.00000 -0.00000 0.00001 0.00001 2.06727 R5 2.92241 -0.00002 0.00008 -0.00009 -0.00000 2.92241 R6 2.07363 0.00000 -0.00002 0.00005 0.00003 2.07366 R7 2.07983 -0.00000 0.00001 -0.00003 -0.00003 2.07980 R8 2.74497 -0.00005 0.00018 -0.00009 0.00009 2.74506 R9 2.08694 -0.00000 -0.00006 0.00001 -0.00005 2.08689 R10 2.09520 0.00000 -0.00004 0.00001 -0.00004 2.09517 R11 2.89175 -0.00002 0.00021 -0.00009 0.00012 2.89187 R12 2.75628 0.00004 -0.00017 0.00017 -0.00001 2.75627 R13 2.07325 -0.00000 -0.00001 -0.00003 -0.00004 2.07321 R14 2.41880 -0.00004 -0.00007 -0.00005 -0.00012 2.41868 R15 2.29123 0.00001 0.00001 0.00002 0.00003 2.29126 R16 2.56413 0.00002 -0.00017 0.00000 -0.00017 2.56395 R17 1.92585 -0.00000 -0.00002 -0.00000 -0.00003 1.92583 R18 1.92854 -0.00000 -0.00002 0.00001 -0.00001 1.92852 R19 2.64958 -0.00015 0.00010 -0.00029 -0.00019 2.64940 R20 2.63845 0.00011 0.00028 0.00032 0.00059 2.63904 R21 1.84475 -0.00005 0.00010 -0.00007 0.00005 1.84480 R22 12.94618 0.00003 0.23225 0.02742 0.25964 13.20582 R23 1.91719 -0.00003 0.00002 -0.00002 -0.00000 1.91719 R24 1.91980 -0.00002 0.00003 -0.00003 -0.00000 1.91980 R25 1.91539 0.00001 0.00004 0.00005 0.00009 1.91548 R26 1.91170 0.00000 0.00003 0.00003 0.00006 1.91177 R27 2.92204 -0.00001 -0.00005 -0.00004 -0.00009 2.92195 R28 2.90374 0.00001 0.00006 0.00006 0.00012 2.90385 R29 2.07024 0.00000 0.00000 -0.00001 -0.00001 2.07023 R30 2.07183 -0.00001 0.00002 -0.00001 0.00001 2.07184 R31 2.89330 -0.00005 0.00034 -0.00009 0.00025 2.89355 R32 2.75541 0.00000 -0.00016 0.00001 -0.00015 2.75526 R33 2.07301 0.00000 0.00001 0.00003 0.00004 2.07305 R34 2.85570 -0.00004 0.00002 -0.00009 -0.00007 2.85564 R35 2.06688 -0.00001 -0.00000 -0.00003 -0.00003 2.06685 R36 2.07194 0.00002 -0.00004 0.00004 0.00001 2.07195 R37 2.28970 -0.00002 0.00005 -0.00003 0.00002 2.28972 R38 2.55940 0.00011 -0.00041 0.00016 -0.00026 2.55915 R39 1.92510 0.00001 -0.00002 0.00003 0.00000 1.92511 R40 1.92852 0.00001 -0.00002 0.00002 0.00000 1.92852 R41 2.28846 -0.00001 0.00007 -0.00002 0.00005 2.28850 R42 2.57084 0.00015 -0.00022 0.00022 -0.00001 2.57083 R43 1.84507 -0.00003 0.00003 -0.00002 0.00001 1.84508 R44 12.90925 0.00002 0.22375 0.02614 0.24993 13.15917 R45 1.84378 -0.00002 0.00011 -0.00003 0.00005 1.84383 A1 1.96822 -0.00001 0.00003 0.00002 0.00005 1.96827 A2 1.91644 0.00001 -0.00001 0.00004 0.00003 1.91647 A3 1.91592 -0.00000 -0.00002 -0.00009 -0.00011 1.91582 A4 1.89390 -0.00000 -0.00001 -0.00001 -0.00002 1.89388 A5 1.90559 0.00000 0.00001 -0.00003 -0.00002 1.90557 A6 1.86053 0.00000 -0.00001 0.00008 0.00007 1.86060 A7 1.97148 0.00000 -0.00006 -0.00006 -0.00011 1.97136 A8 1.92424 -0.00001 0.00003 -0.00001 0.00002 1.92425 A9 1.92005 0.00000 0.00005 0.00001 0.00006 1.92011 A10 1.89615 0.00001 -0.00003 0.00012 0.00009 1.89624 A11 1.88775 -0.00001 -0.00001 -0.00008 -0.00010 1.88765 A12 1.86046 0.00000 0.00003 0.00002 0.00005 1.86051 A13 1.92275 0.00000 -0.00010 0.00003 -0.00006 1.92268 A14 1.89924 -0.00001 0.00006 -0.00006 0.00000 1.89925 A15 1.89785 0.00000 0.00005 0.00000 0.00005 1.89791 A16 1.93202 0.00000 -0.00015 0.00013 -0.00002 1.93200 A17 1.95881 -0.00000 0.00004 -0.00008 -0.00004 1.95877 A18 1.85093 -0.00000 0.00010 -0.00003 0.00007 1.85101 A19 1.90913 -0.00000 -0.00005 -0.00012 -0.00017 1.90896 A20 1.93448 -0.00000 0.00002 -0.00004 -0.00002 1.93446 A21 1.88521 0.00001 -0.00004 0.00007 0.00003 1.88524 A22 1.96415 0.00001 0.00005 0.00001 0.00006 1.96422 A23 1.87454 0.00000 -0.00007 0.00010 0.00003 1.87457 A24 1.89367 -0.00001 0.00009 -0.00002 0.00007 1.89374 A25 2.08174 -0.00001 0.00016 -0.00004 0.00011 2.08186 A26 2.18419 -0.00001 -0.00010 -0.00007 -0.00017 2.18402 A27 1.96242 0.00004 -0.00006 0.00017 0.00011 1.96252 A28 2.13643 -0.00003 0.00016 -0.00010 0.00006 2.13649 A29 1.91032 -0.00001 0.00011 -0.00001 0.00010 1.91042 A30 1.88938 -0.00001 0.00014 -0.00014 0.00000 1.88938 A31 1.83278 0.00000 0.00005 0.00014 0.00019 1.83297 A32 2.09409 0.00002 -0.00002 0.00015 0.00013 2.09422 A33 2.23075 -0.00004 0.00013 -0.00018 -0.00005 2.23070 A34 1.95834 0.00002 -0.00011 0.00003 -0.00008 1.95826 A35 1.85171 0.00000 0.00022 0.00002 0.00028 1.85199 A36 2.27903 -0.00005 -0.00616 -0.00125 -0.00743 2.27159 A37 0.43405 -0.00005 -0.00582 -0.00112 -0.00695 0.42709 A38 1.91677 0.00002 0.00006 0.00028 0.00034 1.91711 A39 1.97787 0.00001 -0.00010 0.00007 -0.00003 1.97784 A40 1.94004 0.00001 -0.00005 0.00016 0.00011 1.94015 A41 1.99404 -0.00004 -0.00002 -0.00076 -0.00078 1.99326 A42 2.00409 -0.00003 -0.00008 -0.00073 -0.00081 2.00328 A43 1.95874 -0.00003 0.00003 -0.00090 -0.00087 1.95787 A44 1.94617 -0.00000 0.00003 0.00007 0.00011 1.94627 A45 1.90430 -0.00000 0.00000 -0.00006 -0.00006 1.90425 A46 1.90024 0.00000 0.00007 0.00002 0.00010 1.90033 A47 1.92700 0.00001 -0.00006 0.00001 -0.00005 1.92695 A48 1.91264 -0.00000 -0.00004 -0.00001 -0.00005 1.91259 A49 1.87180 -0.00000 -0.00001 -0.00005 -0.00005 1.87175 A50 1.90561 0.00002 -0.00005 0.00025 0.00020 1.90581 A51 1.92917 -0.00003 0.00013 -0.00007 0.00006 1.92923 A52 1.88929 0.00000 -0.00002 -0.00001 -0.00003 1.88926 A53 1.96639 0.00001 -0.00006 0.00007 0.00002 1.96641 A54 1.87560 -0.00001 -0.00004 -0.00018 -0.00022 1.87538 A55 1.89550 0.00000 0.00003 -0.00007 -0.00004 1.89547 A56 1.98674 0.00003 -0.00020 0.00004 -0.00016 1.98658 A57 1.93935 0.00000 -0.00008 0.00008 -0.00000 1.93935 A58 1.89079 0.00000 0.00006 0.00004 0.00010 1.89089 A59 1.86773 -0.00001 -0.00001 -0.00004 -0.00005 1.86769 A60 1.89469 -0.00002 0.00022 -0.00015 0.00007 1.89476 A61 1.88152 0.00000 0.00003 0.00002 0.00004 1.88156 A62 2.17941 0.00000 -0.00018 0.00009 -0.00009 2.17931 A63 1.95904 0.00000 0.00005 0.00000 0.00006 1.95910 A64 2.14456 -0.00001 0.00013 -0.00009 0.00005 2.14461 A65 1.91347 -0.00000 0.00005 -0.00003 0.00002 1.91349 A66 1.89027 -0.00001 0.00010 -0.00003 0.00007 1.89034 A67 1.83589 0.00000 -0.00000 -0.00006 -0.00006 1.83583 A68 2.19783 0.00003 -0.00017 0.00017 0.00001 2.19783 A69 1.95576 -0.00004 0.00011 -0.00019 -0.00008 1.95569 A70 2.12949 0.00001 0.00006 0.00000 0.00006 2.12955 A71 1.85831 -0.00000 0.00015 -0.00004 0.00011 1.85842 A72 2.31293 -0.00002 0.00248 0.00002 0.00238 2.31531 A73 1.84453 -0.00001 -0.00006 -0.00009 -0.00004 1.84448 A74 0.47299 -0.00001 0.00338 0.00034 0.00382 0.47681 A75 2.70918 0.00006 0.00703 0.00132 0.00826 2.71744 A76 2.65926 0.00000 -0.00475 -0.00053 -0.00526 2.65400 D1 3.09588 -0.00001 -0.00017 -0.00091 -0.00108 3.09480 D2 -1.06228 -0.00000 -0.00023 -0.00080 -0.00103 -1.06332 D3 0.98467 -0.00000 -0.00015 -0.00077 -0.00093 0.98374 D4 -1.07300 -0.00001 -0.00017 -0.00088 -0.00106 -1.07405 D5 1.05202 -0.00000 -0.00023 -0.00078 -0.00100 1.05102 D6 3.09897 -0.00000 -0.00015 -0.00075 -0.00090 3.09808 D7 0.96696 -0.00000 -0.00020 -0.00081 -0.00101 0.96595 D8 3.09199 0.00000 -0.00026 -0.00070 -0.00096 3.09103 D9 -1.14425 0.00000 -0.00018 -0.00068 -0.00085 -1.14510 D10 3.14089 0.00000 0.00007 -0.00030 -0.00023 3.14066 D11 -1.02123 0.00001 -0.00013 -0.00016 -0.00030 -1.02153 D12 0.98749 0.00000 0.00005 -0.00023 -0.00018 0.98731 D13 1.01381 0.00000 0.00007 -0.00035 -0.00029 1.01352 D14 3.13487 0.00000 -0.00014 -0.00022 -0.00035 3.13452 D15 -1.13959 -0.00000 0.00005 -0.00028 -0.00024 -1.13983 D16 -1.00756 -0.00000 0.00008 -0.00043 -0.00035 -1.00792 D17 1.11350 -0.00000 -0.00013 -0.00029 -0.00042 1.11308 D18 3.12222 -0.00001 0.00006 -0.00036 -0.00030 3.12192 D19 3.00011 0.00000 -0.00036 0.00023 -0.00012 2.99999 D20 -1.10737 0.00000 -0.00032 0.00014 -0.00018 -1.10755 D21 0.96496 -0.00000 -0.00022 0.00014 -0.00008 0.96488 D22 0.85934 0.00000 -0.00033 0.00020 -0.00013 0.85921 D23 3.03504 0.00000 -0.00029 0.00011 -0.00019 3.03486 D24 -1.17581 -0.00000 -0.00020 0.00011 -0.00009 -1.17590 D25 -1.15362 -0.00000 -0.00034 0.00016 -0.00019 -1.15380 D26 1.02209 0.00000 -0.00030 0.00006 -0.00024 1.02185 D27 3.09442 -0.00000 -0.00021 0.00006 -0.00015 3.09428 D28 -2.88402 -0.00002 0.00187 -0.00158 0.00029 -2.88373 D29 1.29773 -0.00002 0.00195 -0.00161 0.00034 1.29807 D30 -0.76658 -0.00002 0.00190 -0.00160 0.00029 -0.76629 D31 1.85650 -0.00001 0.00014 -0.00245 -0.00231 1.85419 D32 -1.26671 -0.00001 -0.00003 -0.00203 -0.00206 -1.26877 D33 -0.30181 -0.00000 0.00012 -0.00232 -0.00220 -0.30401 D34 2.85817 -0.00000 -0.00005 -0.00190 -0.00195 2.85621 D35 -2.38479 -0.00000 0.00002 -0.00237 -0.00235 -2.38714 D36 0.77519 -0.00000 -0.00015 -0.00196 -0.00210 0.77309 D37 3.00402 -0.00001 0.00035 -0.00248 -0.00214 3.00188 D38 -1.29060 -0.00001 0.00054 -0.00240 -0.00186 -1.29246 D39 -1.13501 -0.00001 0.00033 -0.00266 -0.00233 -1.13734 D40 0.85356 -0.00002 0.00052 -0.00257 -0.00206 0.85151 D41 0.93680 -0.00001 0.00033 -0.00254 -0.00221 0.93460 D42 2.92537 -0.00001 0.00052 -0.00245 -0.00193 2.92344 D43 3.01548 0.00001 -0.00017 0.00035 0.00019 3.01567 D44 -0.12942 0.00000 -0.00016 0.00006 -0.00009 -0.12951 D45 3.10890 -0.00000 0.00068 -0.00061 0.00021 3.10911 D46 -3.08655 -0.00000 0.00397 0.00019 0.00402 -3.08252 D47 -0.01488 -0.00000 0.00052 -0.00021 0.00045 -0.01443 D48 0.07285 -0.00000 0.00382 0.00059 0.00426 0.07712 D49 0.14759 -0.00000 0.00125 0.00026 0.00151 0.14909 D50 2.32879 0.00002 0.00115 0.00074 0.00190 2.33069 D51 -2.99118 0.00000 0.00124 0.00051 0.00175 -2.98944 D52 -0.80998 0.00003 0.00114 0.00099 0.00214 -0.80784 D53 2.53712 -0.00004 -0.00080 -0.00076 -0.00156 2.53556 D54 0.23811 0.00007 -0.00074 0.00210 0.00136 0.23947 D55 -0.60757 -0.00004 -0.00079 -0.00103 -0.00182 -0.60939 D56 -2.90658 0.00006 -0.00073 0.00183 0.00110 -2.90548 D57 3.03657 -0.00002 -0.00714 -0.00192 -0.00921 3.02736 D58 0.05390 0.00001 0.00117 0.00011 0.00137 0.05527 D59 -0.54931 -0.00002 -0.01556 -0.00246 -0.01802 -0.56733 D60 -0.34775 0.00000 -0.00587 -0.00009 -0.00592 -0.35367 D61 -3.04485 -0.00000 -0.00007 0.00032 0.00025 -3.04460 D62 1.06588 -0.00001 -0.00005 0.00010 0.00005 1.06594 D63 -1.00809 0.00000 -0.00015 0.00024 0.00008 -1.00801 D64 -0.91169 0.00000 -0.00011 0.00034 0.00023 -0.91147 D65 -3.08414 -0.00000 -0.00010 0.00012 0.00003 -3.08411 D66 1.12507 0.00001 -0.00020 0.00026 0.00006 1.12513 D67 1.12593 -0.00000 -0.00008 0.00027 0.00018 1.12611 D68 -1.04652 -0.00001 -0.00006 0.00005 -0.00001 -1.04653 D69 -3.12049 0.00000 -0.00017 0.00018 0.00002 -3.12048 D70 -3.06797 0.00001 -0.00083 0.00097 0.00014 -3.06783 D71 1.10518 0.00000 -0.00061 0.00092 0.00031 1.10549 D72 -0.95861 -0.00000 -0.00063 0.00083 0.00020 -0.95841 D73 1.09518 0.00001 -0.00081 0.00098 0.00017 1.09535 D74 -1.01485 0.00000 -0.00059 0.00094 0.00034 -1.01451 D75 -3.07864 -0.00000 -0.00062 0.00085 0.00023 -3.07841 D76 -0.96282 0.00001 -0.00074 0.00104 0.00029 -0.96252 D77 -3.07285 0.00000 -0.00053 0.00099 0.00047 -3.07238 D78 1.14655 -0.00000 -0.00055 0.00090 0.00035 1.14690 D79 -1.86800 0.00000 -0.00048 -0.00138 -0.00186 -1.86986 D80 1.25382 0.00002 -0.00042 -0.00096 -0.00139 1.25243 D81 0.28247 -0.00001 -0.00039 -0.00124 -0.00163 0.28084 D82 -2.87890 0.00000 -0.00033 -0.00083 -0.00116 -2.88005 D83 2.36974 -0.00001 -0.00041 -0.00140 -0.00180 2.36794 D84 -0.79162 0.00001 -0.00035 -0.00098 -0.00133 -0.79296 D85 -2.93974 -0.00000 0.00036 -0.00210 -0.00174 -2.94148 D86 1.34909 -0.00000 0.00028 -0.00200 -0.00172 1.34737 D87 1.20617 -0.00001 0.00037 -0.00242 -0.00205 1.20411 D88 -0.78820 -0.00001 0.00029 -0.00232 -0.00203 -0.79022 D89 -0.86954 -0.00001 0.00043 -0.00220 -0.00177 -0.87131 D90 -2.86390 -0.00001 0.00036 -0.00210 -0.00174 -2.86565 D91 -2.24519 -0.00002 0.00136 -0.00024 0.00112 -2.24407 D92 0.91161 0.00001 0.00107 0.00064 0.00170 0.91332 D93 -0.09558 -0.00000 0.00112 -0.00014 0.00098 -0.09460 D94 3.06122 0.00002 0.00082 0.00074 0.00156 3.06279 D95 1.93081 -0.00002 0.00126 -0.00021 0.00104 1.93185 D96 -1.19557 0.00001 0.00096 0.00067 0.00163 -1.19394 D97 -3.10676 -0.00002 0.00021 -0.00065 -0.00044 -3.10720 D98 0.01552 -0.00000 0.00026 -0.00024 0.00002 0.01553 D99 3.05166 -0.00004 -0.00830 -0.00302 -0.01146 3.04020 D100 3.12820 -0.00004 0.00080 -0.00111 -0.00017 3.12803 D101 -0.07541 -0.00002 -0.00858 -0.00218 -0.01090 -0.08631 D102 0.00114 -0.00002 0.00052 -0.00027 0.00039 0.00153 D103 -0.19441 0.00000 0.01076 0.00356 0.01431 -0.18010 D104 -0.35674 -0.00001 -0.00798 -0.00042 -0.00844 -0.36517 D105 -2.97258 0.00000 0.01321 0.00281 0.01586 -2.95673 D106 0.04497 -0.00001 -0.00093 -0.00022 -0.00113 0.04384 Item Value Threshold Converged? Maximum Force 0.000147 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.176552 0.010000 NO RMS Displacement 0.058301 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531526 0.000000 3 C 1.532031 2.551308 0.000000 4 C 2.565984 1.546472 3.934709 0.000000 5 N 2.447721 3.820763 1.452624 5.013281 0.000000 6 C 3.890233 2.510713 5.059723 1.530309 6.297300 7 N 3.036087 2.474588 4.421257 1.458554 5.298484 8 C 3.635135 4.887383 2.359448 6.185425 1.279912 9 O 4.776381 3.381484 5.888147 2.438775 7.150114 10 O 4.361397 3.028715 5.394626 2.401692 6.644958 11 N 4.737437 6.113649 3.657183 7.295038 2.323291 12 N 4.347885 5.302382 2.855324 6.755257 2.404159 13 C 14.890920 13.460379 15.599040 12.905053 16.955502 14 C 16.299361 14.852551 16.962338 14.334926 18.336198 15 C 14.350332 12.968540 14.969663 12.535137 16.300187 16 C 16.968245 15.496665 17.711355 14.871916 19.095185 17 N 16.326849 14.868557 16.877397 14.481273 18.273647 18 C 12.969137 11.616487 13.622036 11.166491 14.928632 19 O 17.224617 15.726161 17.952259 15.111862 19.359080 20 O 17.381043 15.936002 18.205960 15.213430 19.559614 21 O 12.752345 11.475764 13.410289 11.032642 14.659399 22 O 12.066030 10.657918 12.740836 10.188080 14.087258 23 H 1.098405 2.166112 2.149917 2.824345 2.667065 24 H 1.093953 2.162315 2.155263 2.773673 2.673131 25 H 2.170984 1.097336 2.813148 2.163533 4.143571 26 H 2.170400 1.100582 2.775375 2.159509 4.118616 27 H 2.158284 2.775137 1.104333 4.201220 2.112699 28 H 2.160534 2.760195 1.108714 4.219329 2.134936 29 H 2.750776 2.155158 4.197788 1.097098 5.097958 30 H 3.907205 3.358059 5.357168 2.038702 6.159939 31 H 3.530968 2.771184 4.719813 2.025176 5.697823 32 H 5.259822 3.851369 6.223667 3.228695 7.524801 33 H 4.651983 6.129413 3.844760 7.152038 2.396018 34 H 5.529217 6.858925 4.339838 8.094112 3.081705 35 H 5.172957 6.124361 3.730716 7.565075 3.187027 36 H 4.008085 4.712086 2.510264 6.223366 2.616971 37 H 15.019340 13.609874 15.814386 12.949053 17.144019 38 H 14.257414 12.795061 14.972721 12.232088 16.352762 39 H 16.945688 15.528734 17.601792 15.018330 18.952526 40 H 15.044169 13.703440 15.658646 13.272372 16.956685 41 H 14.415429 13.023861 14.937747 12.703573 16.287860 42 H 17.306293 15.848733 17.830282 15.482481 19.228310 43 H 16.040436 14.556370 16.596215 14.160806 18.012269 44 H 17.836006 16.379918 18.699010 15.605082 20.057255 45 H 11.203599 9.820243 11.905491 9.337007 13.231503 6 7 8 9 10 6 C 0.000000 7 N 2.486067 0.000000 8 C 7.384957 6.542970 0.000000 9 O 1.212483 2.831536 8.241545 0.000000 10 O 1.356786 3.664430 7.627070 2.252669 0.000000 11 N 8.582364 7.553183 1.402000 9.465905 8.824088 12 N 7.757620 7.259872 1.396522 8.571455 7.892763 13 C 11.435132 13.799737 17.684050 11.113509 10.633519 14 C 12.850325 15.209134 19.037332 12.480006 12.079786 15 C 11.118279 13.555022 16.953880 10.941395 10.184817 16 C 13.365390 15.631405 19.861347 12.887559 12.706952 17 N 12.995328 15.376592 18.910965 12.607680 12.241763 18 C 9.784261 12.225009 15.601462 9.691618 8.796239 19 O 13.588218 15.799850 20.132989 13.017949 13.026392 20 O 13.729446 15.954564 20.367062 13.282019 13.055112 21 O 9.732796 12.159320 15.312067 9.781918 8.642613 22 O 8.752859 11.183957 14.801255 8.558602 7.863524 23 H 4.167942 3.443098 3.801643 5.201747 4.419005 24 H 4.220601 2.675549 3.938507 4.943077 4.949242 25 H 2.643633 3.405211 5.040482 3.632601 2.648544 26 H 2.775037 2.695101 5.103630 3.296880 3.495365 27 H 5.191041 4.522798 2.790644 5.831858 5.674496 28 H 5.125580 5.007157 2.624687 6.030353 5.191407 29 H 2.133039 2.084868 6.269631 3.182191 2.537094 30 H 2.732568 1.019103 7.423314 2.932069 3.869670 31 H 2.593166 1.020531 6.892034 2.540647 3.911825 32 H 1.878563 4.349033 8.474472 2.279237 0.976225 33 H 8.534624 7.268819 1.990099 9.411326 8.859962 34 H 9.357449 8.289992 2.031119 10.183309 9.641570 35 H 8.539310 8.148663 2.034330 9.403207 8.559511 36 H 7.083972 6.847976 2.039125 7.875074 7.162721 37 H 11.496408 13.811773 17.920653 11.187925 10.698176 38 H 10.735353 13.069541 17.105086 10.332214 10.019738 39 H 13.558622 15.940797 19.631744 13.256838 12.718966 40 H 11.892972 14.331808 17.587320 11.785665 10.897451 41 H 11.285721 13.743484 16.885924 11.095616 10.364367 42 H 13.997022 16.376550 19.844649 13.601230 13.245315 43 H 12.657030 14.991327 18.670910 12.188440 11.991730 44 H 14.115478 16.272503 20.898480 13.603244 13.515469 45 H 7.931202 10.370140 13.959182 7.816170 6.988218 11 12 13 14 15 11 N 0.000000 12 N 2.322808 0.000000 13 C 18.953648 17.481446 0.000000 14 C 20.324218 18.779367 1.546227 0.000000 15 C 18.200298 16.693868 1.536653 2.548483 0.000000 16 C 21.158508 19.663188 2.508432 1.531200 3.883135 17 N 20.224068 18.554633 2.469487 1.458019 2.981702 18 C 16.826503 15.394049 2.553558 3.913136 1.511137 19 O 21.456281 19.916672 3.382488 2.435956 4.758854 20 O 21.632994 20.243952 3.011959 2.397654 4.364204 21 O 16.484819 15.136284 3.568749 4.879216 2.428506 22 O 16.064491 14.608366 2.895303 4.316408 2.382859 23 H 4.720865 4.642517 14.952841 16.398256 14.365610 24 H 4.888020 4.826980 15.523000 16.931486 15.065700 25 H 6.305301 5.256836 12.841340 14.231668 12.252598 26 H 6.398731 5.362129 13.513580 14.852414 13.073983 27 H 4.120019 2.993095 15.661179 16.979248 15.080917 28 H 3.951745 2.707895 15.063030 16.414063 14.348023 29 H 7.263686 6.948488 13.030634 14.502249 12.612620 30 H 8.366048 8.200263 13.643522 15.068191 13.473918 31 H 7.973572 7.487853 13.653403 15.015292 13.468933 32 H 9.706829 8.651525 9.712093 11.146513 9.307693 33 H 1.014535 3.192657 19.200051 20.599329 18.495848 34 H 1.015912 2.512478 19.689837 21.034375 18.932917 35 H 2.460864 1.013626 17.930539 19.219977 17.073541 36 H 3.220383 1.011665 16.543588 17.824378 15.757290 37 H 19.163162 17.797602 1.095518 2.167910 2.176096 38 H 18.399226 16.908286 1.096371 2.165647 2.166263 39 H 20.894459 19.369834 2.157881 1.097009 2.749208 40 H 18.801694 17.328853 2.183696 2.834037 1.093727 41 H 18.154670 16.540446 2.150289 2.725310 1.096427 42 H 21.160076 19.457457 3.350954 2.040057 3.832027 43 H 20.005886 18.318362 2.792991 2.025376 3.512572 44 H 22.170641 20.805114 3.838766 3.228868 5.263861 45 H 15.204018 13.807506 3.794823 5.257911 3.205929 16 17 18 19 20 16 C 0.000000 17 N 2.488192 0.000000 18 C 5.061733 4.350137 0.000000 19 O 1.211667 2.826389 5.882821 0.000000 20 O 1.354242 3.664627 5.412523 2.254679 0.000000 21 O 6.036065 5.395369 1.211024 6.948081 6.212504 22 O 5.256597 4.600150 1.360425 5.855101 5.746386 23 H 17.095319 16.495905 12.939930 17.423384 17.441134 24 H 17.524806 16.984608 13.694630 17.740715 17.918413 25 H 14.961230 14.221640 10.889966 15.238985 15.418636 26 H 15.464498 14.787355 11.786847 15.613498 15.976904 27 H 17.696939 16.825183 13.786945 17.866287 18.253909 28 H 17.238756 16.297775 13.004388 17.518379 17.753206 29 H 15.066149 14.729318 11.192423 15.385098 15.329037 30 H 15.419660 15.324373 12.143924 15.600433 15.668011 31 H 15.396928 15.121332 12.198786 15.490757 15.780424 32 H 11.756574 11.303485 7.948595 12.059465 12.127284 33 H 21.384896 20.559360 17.097653 21.685520 21.812502 34 H 21.875221 20.882433 17.584390 22.142503 22.389890 35 H 20.159959 18.980470 15.775909 20.449235 20.741177 36 H 18.714479 17.576545 14.477766 18.958159 19.318674 37 H 2.669881 3.405332 2.839297 3.672344 2.652795 38 H 2.767317 2.709702 2.769231 3.299641 3.460747 39 H 2.134360 2.085593 4.185829 3.176334 2.540875 40 H 4.197083 3.407790 2.108744 5.217019 4.467312 41 H 4.168000 2.575674 2.130853 4.866962 4.916061 42 H 2.767494 1.018723 5.266178 2.972593 3.900328 43 H 2.572772 1.020531 4.693055 2.503934 3.890749 44 H 1.880815 4.354917 6.247513 2.290451 0.976376 45 H 6.160006 5.572352 1.876249 6.763653 6.558966 21 22 23 24 25 21 O 0.000000 22 O 2.250364 0.000000 23 H 12.625955 12.119007 0.000000 24 H 13.516443 12.744321 1.757835 0.000000 25 H 10.703148 9.991820 2.507090 3.072666 0.000000 26 H 11.752264 10.751802 3.077797 2.537743 1.762229 27 H 13.667907 12.836919 3.059270 2.501555 3.145286 28 H 12.755383 12.183048 2.505536 3.064509 2.567765 29 H 10.947768 10.307581 2.560545 3.030538 2.517432 30 H 12.072163 11.114125 4.125459 3.523826 4.176493 31 H 12.232232 11.086548 4.157887 3.156316 3.696431 32 H 7.872374 6.963535 5.377964 5.827645 3.440526 33 H 16.747428 16.320345 4.556417 4.621081 6.451729 34 H 17.272657 16.804549 5.629751 5.620767 7.067905 35 H 15.467884 15.055542 5.324935 5.708789 5.967561 36 H 14.251178 13.679884 4.397642 4.634120 4.548503 37 H 3.625593 3.260867 15.026289 15.621872 13.023097 38 H 3.915348 2.559923 14.381725 14.850983 12.224928 39 H 4.953573 4.880670 16.990262 17.610409 14.867752 40 H 2.544310 3.285947 14.998146 15.787562 12.952880 41 H 3.061176 2.706842 14.488198 15.155483 12.281218 42 H 6.248597 5.599893 17.483122 17.970024 15.194055 43 H 5.833910 4.646893 16.268639 16.656761 13.960147 44 H 7.068577 6.457338 17.919586 18.326409 15.915003 45 H 2.267835 0.975713 11.217562 11.892835 9.142796 26 27 28 29 30 26 H 0.000000 27 H 2.542881 0.000000 28 H 3.064357 1.768056 0.000000 29 H 3.054350 4.712206 4.411186 0.000000 30 H 3.656655 5.523232 5.917096 2.328967 0.000000 31 H 2.575769 4.581956 5.311972 2.917543 1.618382 32 H 4.136694 6.410468 5.975754 3.454756 4.472694 33 H 6.476628 4.371062 4.334853 7.058586 8.012007 34 H 7.021724 4.597131 4.639177 8.143334 9.133610 35 H 6.255334 3.971756 3.417119 7.675239 9.067444 36 H 4.711210 2.548757 2.100903 6.489099 7.808895 37 H 13.724904 15.927658 15.311389 13.008181 13.580349 38 H 12.785943 14.979734 14.481524 12.428380 12.922443 39 H 15.582461 17.667426 17.015845 15.125604 15.793024 40 H 13.867610 15.823328 15.002469 13.281696 14.237662 41 H 13.062584 14.993413 14.284583 12.848527 13.736562 42 H 15.751976 17.764264 17.237555 15.738344 16.330893 43 H 14.411831 16.487429 16.061472 14.473799 14.943082 44 H 16.394385 18.721912 18.291814 15.744042 15.949915 45 H 9.971946 12.048064 11.348994 9.410640 10.301328 31 32 33 34 35 31 H 0.000000 32 H 4.437712 0.000000 33 H 7.750059 9.778082 0.000000 34 H 8.629010 10.499086 1.674971 0.000000 35 H 8.422169 9.311479 3.449288 2.526426 0.000000 36 H 7.018210 7.867044 4.001815 3.507220 1.680796 37 H 13.714645 9.795407 19.359139 19.935396 18.258011 38 H 12.864937 9.072729 18.636633 19.117458 17.401795 39 H 15.797347 11.809370 21.177075 21.619863 19.770151 40 H 14.299814 10.056056 19.101136 19.550193 17.664563 41 H 13.607201 9.483187 18.502470 18.845333 16.904620 42 H 16.108410 12.308237 21.512720 21.805727 19.869164 43 H 14.677351 11.036389 20.331900 20.644944 18.785983 44 H 16.068884 12.582755 22.323982 22.926171 21.335411 45 H 10.326059 6.113073 15.441606 15.964450 14.253478 36 37 38 39 40 36 H 0.000000 37 H 16.884120 0.000000 38 H 15.964021 1.764730 0.000000 39 H 18.422674 2.506390 3.059491 0.000000 40 H 16.406147 2.517400 3.080954 2.588576 0.000000 41 H 15.582391 3.065015 2.514825 3.015850 1.769686 42 H 18.474086 4.177064 3.679036 2.311010 4.060421 43 H 17.334933 3.728138 2.625858 2.913562 4.151263 44 H 19.883647 3.454896 4.105625 3.458836 5.426828 45 H 12.896423 4.007066 3.468638 5.774803 3.974201 41 42 43 44 45 41 H 0.000000 42 H 3.400410 0.000000 43 H 3.084981 1.619854 0.000000 44 H 5.790383 4.517947 4.417912 0.000000 45 H 3.558368 6.568691 5.610861 7.247466 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.042104 0.622704 -0.281018 2 6 0 5.587418 0.804523 0.162157 3 6 0 7.764560 -0.483344 0.494762 4 6 0 4.873783 1.963623 -0.571866 5 7 0 9.135039 -0.607940 0.029594 6 6 0 3.384147 1.945490 -0.221862 7 7 0 5.505508 3.241162 -0.261712 8 6 0 9.810694 -1.648511 0.344041 9 8 0 2.831514 2.731437 0.517733 10 8 0 2.724263 0.921117 -0.818590 11 7 0 11.077873 -1.857604 -0.218224 12 7 0 9.449054 -2.670251 1.224686 13 6 0 -7.816396 -0.358745 -0.245725 14 6 0 -9.197213 -0.592504 0.409652 15 6 0 -7.118074 -1.686720 -0.577584 16 6 0 -9.903253 0.754157 0.590166 17 7 0 -9.051405 -1.322950 1.663051 18 6 0 -5.720630 -1.520562 -1.128109 19 8 0 -10.059657 1.317461 1.651468 20 8 0 -10.324018 1.274379 -0.587245 21 8 0 -5.293185 -2.021154 -2.144612 22 8 0 -4.947049 -0.736313 -0.329809 23 1 0 7.077306 0.378075 -1.351256 24 1 0 7.586905 1.563237 -0.157236 25 1 0 5.020497 -0.119686 -0.006909 26 1 0 5.545394 1.005822 1.243357 27 1 0 7.738552 -0.238660 1.571332 28 1 0 7.195542 -1.428105 0.381213 29 1 0 4.959510 1.785718 -1.651044 30 1 0 5.108227 3.969035 -0.854114 31 1 0 5.245892 3.503500 0.689740 32 1 0 1.799435 0.979141 -0.511439 33 1 0 11.365560 -1.033351 -0.735064 34 1 0 11.781059 -2.126807 0.463786 35 1 0 9.779925 -3.589167 0.953473 36 1 0 8.471928 -2.678158 1.486653 37 1 0 -7.947052 0.241266 -1.152960 38 1 0 -7.191380 0.223359 0.441691 39 1 0 -9.805953 -1.193693 -0.276961 40 1 0 -7.687441 -2.257346 -1.316804 41 1 0 -7.063187 -2.286091 0.338874 42 1 0 -9.965912 -1.634769 1.985919 43 1 0 -8.723468 -0.671895 2.377242 44 1 0 -10.729138 2.138091 -0.379425 45 1 0 -4.072480 -0.702510 -0.761090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4398562 0.0265868 0.0257479 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1508.5287150413 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14266371 A.U. after 9 cycles Convg = 0.5281D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000201715 RMS 0.000024423 Step number 37 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.84D-01 RLast= 3.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00052 0.00133 0.00182 0.00227 Eigenvalues --- 0.00236 0.00241 0.00274 0.00351 0.00367 Eigenvalues --- 0.00579 0.00616 0.01140 0.01502 0.01683 Eigenvalues --- 0.02025 0.02768 0.02842 0.02889 0.02988 Eigenvalues --- 0.03260 0.03418 0.03523 0.03590 0.03714 Eigenvalues --- 0.03799 0.03820 0.03979 0.04182 0.04315 Eigenvalues --- 0.04570 0.04610 0.04636 0.04665 0.04741 Eigenvalues --- 0.04759 0.04839 0.05029 0.05327 0.05441 Eigenvalues --- 0.05763 0.05992 0.06118 0.06578 0.06637 Eigenvalues --- 0.08087 0.08299 0.08331 0.09777 0.11464 Eigenvalues --- 0.12036 0.12206 0.12250 0.13078 0.13332 Eigenvalues --- 0.13495 0.14104 0.15765 0.15887 0.15940 Eigenvalues --- 0.15982 0.16012 0.16042 0.16063 0.16123 Eigenvalues --- 0.16440 0.16766 0.17313 0.17771 0.18656 Eigenvalues --- 0.19062 0.19564 0.21675 0.21925 0.22094 Eigenvalues --- 0.22245 0.23166 0.24263 0.24718 0.24932 Eigenvalues --- 0.25020 0.25231 0.25622 0.26264 0.27183 Eigenvalues --- 0.27360 0.27433 0.27576 0.27827 0.28111 Eigenvalues --- 0.29512 0.33925 0.34243 0.34272 0.34296 Eigenvalues --- 0.34312 0.34367 0.34390 0.34397 0.34418 Eigenvalues --- 0.34428 0.34449 0.34505 0.34880 0.35715 Eigenvalues --- 0.36657 0.37616 0.37954 0.43989 0.43993 Eigenvalues --- 0.44013 0.44217 0.46529 0.48801 0.52489 Eigenvalues --- 0.58854 0.60945 0.61165 0.61907 0.63297 Eigenvalues --- 0.67346 0.75097 0.76794 0.78524 0.88677 Eigenvalues --- 0.90881 0.93901 0.94533 1.003651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.429 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 4.10706 -1.94693 -2.54346 3.68653 -1.17944 DIIS coeff's: -1.29877 1.76491 -1.74751 1.16257 -0.28127 DIIS coeff's: -1.36317 0.96219 0.27893 -0.70966 0.25802 DIIS coeff's: -0.15525 0.17542 -0.11029 -0.07887 0.05669 DIIS coeff's: -0.02471 -0.01549 0.00640 -0.00938 0.01895 DIIS coeff's: -0.02582 0.01405 -0.00722 0.01442 -0.00890 Cosine: 0.509 > 0.500 Length: 60.342 GDIIS step was calculated using 30 of the last 37 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.05548671 RMS(Int)= 0.04721937 Iteration 2 RMS(Cart)= 0.04311399 RMS(Int)= 0.02844073 Iteration 3 RMS(Cart)= 0.04339393 RMS(Int)= 0.00966815 Iteration 4 RMS(Cart)= 0.02230375 RMS(Int)= 0.00017468 Iteration 5 RMS(Cart)= 0.00000503 RMS(Int)= 0.00017467 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017467 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89416 0.00000 -0.00000 -0.00002 -0.00002 2.89414 R2 2.89512 0.00001 0.00006 -0.00003 0.00003 2.89515 R3 2.07568 0.00000 0.00001 0.00000 0.00001 2.07570 R4 2.06727 -0.00000 0.00002 -0.00000 0.00001 2.06729 R5 2.92241 -0.00001 -0.00017 0.00009 -0.00008 2.92233 R6 2.07366 0.00000 0.00005 -0.00002 0.00003 2.07369 R7 2.07980 0.00000 -0.00003 0.00001 -0.00002 2.07978 R8 2.74506 -0.00007 -0.00020 0.00003 -0.00017 2.74489 R9 2.08689 0.00000 -0.00004 0.00000 -0.00003 2.08686 R10 2.09517 0.00001 0.00002 0.00002 0.00004 2.09521 R11 2.89187 -0.00006 -0.00004 -0.00004 -0.00007 2.89179 R12 2.75627 0.00004 0.00016 -0.00000 0.00016 2.75643 R13 2.07321 0.00000 0.00001 -0.00002 -0.00002 2.07320 R14 2.41868 -0.00000 -0.00005 0.00001 -0.00003 2.41865 R15 2.29126 0.00001 0.00003 -0.00000 0.00002 2.29128 R16 2.56395 0.00005 -0.00005 0.00001 -0.00004 2.56392 R17 1.92583 0.00000 -0.00001 0.00000 -0.00001 1.92582 R18 1.92852 0.00000 0.00003 -0.00001 0.00001 1.92853 R19 2.64940 -0.00012 -0.00027 0.00002 -0.00025 2.64915 R20 2.63904 0.00001 0.00019 0.00002 0.00021 2.63926 R21 1.84480 -0.00007 -0.00010 0.00004 0.00009 1.84489 R22 13.20582 0.00002 0.71278 0.00371 0.71634 13.92216 R23 1.91719 -0.00003 -0.00002 -0.00002 -0.00004 1.91715 R24 1.91980 -0.00003 -0.00006 0.00000 -0.00005 1.91974 R25 1.91548 0.00001 0.00003 0.00003 0.00006 1.91553 R26 1.91177 0.00001 0.00001 0.00004 0.00005 1.91182 R27 2.92195 -0.00000 -0.00017 0.00010 -0.00007 2.92188 R28 2.90385 -0.00001 -0.00000 0.00001 0.00001 2.90386 R29 2.07023 0.00000 0.00000 -0.00001 -0.00000 2.07022 R30 2.07184 -0.00001 -0.00001 0.00001 -0.00000 2.07184 R31 2.89355 -0.00008 -0.00002 -0.00007 -0.00009 2.89346 R32 2.75526 0.00003 -0.00003 0.00005 0.00002 2.75528 R33 2.07305 -0.00000 0.00005 -0.00001 0.00004 2.07309 R34 2.85564 -0.00001 -0.00003 -0.00000 -0.00003 2.85561 R35 2.06685 -0.00000 -0.00005 0.00002 -0.00004 2.06681 R36 2.07195 0.00001 0.00002 0.00001 0.00002 2.07197 R37 2.28972 -0.00002 -0.00001 -0.00001 -0.00002 2.28970 R38 2.55915 0.00020 0.00013 0.00008 0.00021 2.55936 R39 1.92511 0.00001 0.00002 0.00000 0.00002 1.92513 R40 1.92852 0.00000 -0.00002 0.00001 -0.00000 1.92852 R41 2.28850 -0.00005 -0.00002 -0.00001 -0.00003 2.28848 R42 2.57083 0.00014 0.00021 -0.00002 0.00020 2.57103 R43 1.84508 -0.00003 -0.00001 -0.00002 -0.00003 1.84505 R44 13.15917 0.00002 0.68671 0.00353 0.69039 13.84957 R45 1.84383 -0.00005 -0.00003 0.00001 -0.00012 1.84371 A1 1.96827 0.00001 0.00018 -0.00002 0.00016 1.96842 A2 1.91647 -0.00000 -0.00008 0.00002 -0.00006 1.91641 A3 1.91582 -0.00000 -0.00010 -0.00001 -0.00011 1.91571 A4 1.89388 -0.00000 -0.00003 -0.00000 -0.00003 1.89385 A5 1.90557 0.00000 -0.00001 -0.00001 -0.00002 1.90555 A6 1.86060 0.00000 0.00004 0.00002 0.00006 1.86066 A7 1.97136 -0.00001 -0.00024 0.00001 -0.00023 1.97114 A8 1.92425 -0.00000 -0.00000 0.00002 0.00002 1.92428 A9 1.92011 0.00000 0.00009 -0.00001 0.00008 1.92019 A10 1.89624 0.00000 0.00016 -0.00002 0.00014 1.89638 A11 1.88765 0.00000 0.00001 -0.00002 -0.00001 1.88764 A12 1.86051 -0.00000 -0.00002 0.00002 0.00000 1.86051 A13 1.92268 0.00000 -0.00007 0.00004 -0.00002 1.92266 A14 1.89925 -0.00000 -0.00001 -0.00001 -0.00002 1.89923 A15 1.89791 -0.00000 0.00001 -0.00004 -0.00003 1.89788 A16 1.93200 0.00000 -0.00014 0.00007 -0.00007 1.93193 A17 1.95877 0.00000 0.00022 -0.00002 0.00020 1.95897 A18 1.85101 -0.00000 -0.00002 -0.00003 -0.00005 1.85095 A19 1.90896 0.00001 0.00033 -0.00004 0.00029 1.90925 A20 1.93446 0.00000 -0.00004 -0.00005 -0.00009 1.93437 A21 1.88524 -0.00000 0.00002 -0.00001 0.00002 1.88526 A22 1.96422 -0.00001 -0.00019 0.00011 -0.00008 1.96414 A23 1.87457 0.00000 -0.00008 0.00002 -0.00006 1.87450 A24 1.89374 0.00000 -0.00005 -0.00003 -0.00007 1.89367 A25 2.08186 0.00000 0.00034 -0.00001 0.00033 2.08219 A26 2.18402 0.00001 -0.00005 -0.00002 -0.00007 2.18394 A27 1.96252 -0.00000 0.00001 -0.00005 -0.00005 1.96248 A28 2.13649 -0.00001 0.00005 0.00007 0.00012 2.13661 A29 1.91042 -0.00001 -0.00004 -0.00004 -0.00008 1.91034 A30 1.88938 -0.00001 -0.00006 -0.00002 -0.00009 1.88930 A31 1.83297 0.00000 0.00012 -0.00008 0.00004 1.83301 A32 2.09422 0.00000 0.00006 -0.00005 0.00001 2.09423 A33 2.23070 -0.00002 -0.00000 0.00002 0.00002 2.23072 A34 1.95826 0.00002 -0.00006 0.00004 -0.00002 1.95823 A35 1.85199 -0.00001 0.00020 0.00003 0.00053 1.85251 A36 2.27159 -0.00006 -0.01965 -0.00028 -0.02009 2.25151 A37 0.42709 -0.00005 -0.01807 -0.00024 -0.01845 0.40865 A38 1.91711 0.00000 0.00009 -0.00004 -0.00008 1.91704 A39 1.97784 0.00002 0.00006 -0.00005 -0.00011 1.97773 A40 1.94015 0.00001 0.00010 -0.00001 -0.00011 1.94004 A41 1.99326 -0.00002 -0.00032 -0.00009 -0.00042 1.99284 A42 2.00328 -0.00001 -0.00033 -0.00002 -0.00036 2.00291 A43 1.95787 -0.00002 -0.00047 -0.00006 -0.00054 1.95733 A44 1.94627 0.00001 0.00005 0.00005 0.00010 1.94637 A45 1.90425 -0.00001 -0.00014 -0.00002 -0.00016 1.90409 A46 1.90033 -0.00000 0.00011 0.00010 0.00021 1.90054 A47 1.92695 0.00000 -0.00004 -0.00005 -0.00009 1.92686 A48 1.91259 -0.00000 0.00003 -0.00004 -0.00002 1.91257 A49 1.87175 0.00000 -0.00000 -0.00004 -0.00004 1.87171 A50 1.90581 0.00001 0.00040 -0.00008 0.00032 1.90613 A51 1.92923 -0.00001 0.00004 0.00007 0.00010 1.92933 A52 1.88926 0.00000 -0.00013 0.00004 -0.00009 1.88917 A53 1.96641 0.00000 0.00003 -0.00002 0.00000 1.96641 A54 1.87538 0.00000 -0.00015 0.00000 -0.00014 1.87523 A55 1.89547 -0.00000 -0.00020 -0.00000 -0.00020 1.89526 A56 1.98658 0.00002 -0.00012 0.00007 -0.00005 1.98653 A57 1.93935 -0.00000 -0.00004 0.00005 0.00001 1.93936 A58 1.89089 -0.00000 0.00010 -0.00009 0.00002 1.89091 A59 1.86769 -0.00000 -0.00009 0.00000 -0.00010 1.86758 A60 1.89476 -0.00001 0.00009 -0.00003 0.00005 1.89481 A61 1.88156 0.00001 0.00011 -0.00001 0.00009 1.88165 A62 2.17931 0.00002 0.00010 -0.00000 0.00010 2.17941 A63 1.95910 -0.00001 0.00002 -0.00004 -0.00001 1.95909 A64 2.14461 -0.00001 -0.00014 0.00004 -0.00008 2.14452 A65 1.91349 -0.00001 -0.00008 -0.00004 -0.00011 1.91338 A66 1.89034 -0.00000 -0.00002 0.00004 0.00002 1.89037 A67 1.83583 0.00000 -0.00017 -0.00002 -0.00019 1.83564 A68 2.19783 0.00002 0.00006 0.00001 0.00007 2.19791 A69 1.95569 -0.00001 -0.00003 -0.00004 -0.00008 1.95561 A70 2.12955 -0.00001 -0.00002 0.00003 0.00000 2.12956 A71 1.85842 -0.00001 -0.00011 -0.00000 -0.00012 1.85831 A72 2.31531 -0.00003 0.00738 -0.00022 0.00652 2.32184 A73 1.84448 -0.00001 0.00002 -0.00008 0.00044 1.84492 A74 0.47681 -0.00002 0.01038 -0.00007 0.01071 0.48752 A75 2.71744 0.00005 0.02210 0.00028 0.02177 2.73921 A76 2.65400 0.00002 -0.01424 0.00006 -0.01418 2.63982 D1 3.09480 0.00000 -0.00103 -0.00012 -0.00115 3.09365 D2 -1.06332 0.00000 -0.00098 -0.00012 -0.00111 -1.06442 D3 0.98374 0.00000 -0.00095 -0.00009 -0.00104 0.98270 D4 -1.07405 0.00000 -0.00100 -0.00012 -0.00112 -1.07518 D5 1.05102 -0.00000 -0.00095 -0.00013 -0.00108 1.04994 D6 3.09808 -0.00000 -0.00092 -0.00010 -0.00101 3.09706 D7 0.96595 0.00000 -0.00106 -0.00009 -0.00115 0.96480 D8 3.09103 -0.00000 -0.00102 -0.00009 -0.00111 3.08992 D9 -1.14510 -0.00000 -0.00098 -0.00006 -0.00104 -1.14615 D10 3.14066 -0.00000 -0.00035 -0.00003 -0.00038 3.14028 D11 -1.02153 0.00000 -0.00057 0.00007 -0.00050 -1.02202 D12 0.98731 -0.00000 -0.00059 0.00000 -0.00059 0.98672 D13 1.01352 -0.00000 -0.00035 -0.00004 -0.00039 1.01314 D14 3.13452 0.00000 -0.00056 0.00006 -0.00050 3.13402 D15 -1.13983 -0.00000 -0.00058 -0.00001 -0.00059 -1.14042 D16 -1.00792 -0.00000 -0.00037 -0.00006 -0.00042 -1.00834 D17 1.11308 0.00000 -0.00058 0.00004 -0.00054 1.11254 D18 3.12192 -0.00000 -0.00060 -0.00003 -0.00063 3.12129 D19 2.99999 0.00000 -0.00114 -0.00010 -0.00123 2.99875 D20 -1.10755 -0.00001 -0.00117 -0.00002 -0.00119 -1.10874 D21 0.96488 -0.00001 -0.00123 -0.00009 -0.00132 0.96356 D22 0.85921 0.00001 -0.00110 -0.00011 -0.00121 0.85800 D23 3.03486 -0.00000 -0.00113 -0.00004 -0.00117 3.03369 D24 -1.17590 -0.00000 -0.00119 -0.00011 -0.00130 -1.17720 D25 -1.15380 0.00000 -0.00117 -0.00012 -0.00129 -1.15509 D26 1.02185 -0.00000 -0.00120 -0.00004 -0.00125 1.02060 D27 3.09428 -0.00001 -0.00127 -0.00011 -0.00137 3.09290 D28 -2.88373 -0.00002 0.00342 -0.00095 0.00246 -2.88127 D29 1.29807 -0.00002 0.00356 -0.00101 0.00255 1.30062 D30 -0.76629 -0.00002 0.00353 -0.00099 0.00254 -0.76375 D31 1.85419 0.00000 -0.00061 0.00005 -0.00056 1.85363 D32 -1.26877 0.00000 -0.00085 0.00016 -0.00069 -1.26946 D33 -0.30401 0.00000 -0.00067 0.00006 -0.00061 -0.30462 D34 2.85621 -0.00000 -0.00090 0.00017 -0.00073 2.85548 D35 -2.38714 0.00001 -0.00045 0.00002 -0.00043 -2.38757 D36 0.77309 0.00000 -0.00069 0.00013 -0.00056 0.77253 D37 3.00188 -0.00001 -0.00242 -0.00003 -0.00244 2.99944 D38 -1.29246 -0.00002 -0.00233 -0.00016 -0.00249 -1.29495 D39 -1.13734 -0.00000 -0.00215 -0.00004 -0.00219 -1.13953 D40 0.85151 -0.00001 -0.00206 -0.00017 -0.00223 0.84927 D41 0.93460 -0.00001 -0.00240 0.00003 -0.00237 0.93223 D42 2.92344 -0.00001 -0.00231 -0.00010 -0.00241 2.92103 D43 3.01567 0.00000 -0.00069 0.00015 -0.00054 3.01513 D44 -0.12951 0.00000 -0.00083 0.00016 -0.00066 -0.13018 D45 3.10911 0.00001 0.00077 -0.00020 0.00133 3.11044 D46 -3.08252 0.00000 0.01127 0.00013 0.01064 -3.07189 D47 -0.01443 0.00000 0.00053 -0.00010 0.00121 -0.01322 D48 0.07712 -0.00000 0.01104 0.00024 0.01051 0.08763 D49 0.14909 -0.00001 0.00009 0.00017 0.00018 0.14928 D50 2.33069 0.00002 -0.00027 0.00009 -0.00010 2.33058 D51 -2.98944 -0.00001 0.00020 0.00016 0.00029 -2.98915 D52 -0.80784 0.00002 -0.00016 0.00008 0.00000 -0.80784 D53 2.53556 -0.00001 -0.00113 0.00004 -0.00109 2.53447 D54 0.23947 0.00004 0.00028 0.00024 0.00051 0.23998 D55 -0.60939 -0.00001 -0.00126 0.00005 -0.00120 -0.61059 D56 -2.90548 0.00004 0.00016 0.00025 0.00040 -2.90508 D57 3.02736 -0.00002 -0.02392 -0.00085 -0.02558 3.00178 D58 0.05527 0.00000 0.00305 -0.00009 0.00312 0.05839 D59 -0.56733 -0.00001 -0.04334 -0.00021 -0.04351 -0.61084 D60 -0.35367 0.00000 -0.01202 0.00070 -0.01131 -0.36498 D61 -3.04460 -0.00000 0.00032 -0.00020 0.00013 -3.04448 D62 1.06594 -0.00001 -0.00001 -0.00015 -0.00017 1.06577 D63 -1.00801 0.00000 0.00029 -0.00021 0.00008 -1.00793 D64 -0.91147 -0.00000 0.00021 -0.00023 -0.00003 -0.91150 D65 -3.08411 -0.00000 -0.00013 -0.00019 -0.00032 -3.08443 D66 1.12513 0.00001 0.00018 -0.00025 -0.00008 1.12505 D67 1.12611 -0.00000 0.00019 -0.00024 -0.00005 1.12606 D68 -1.04653 -0.00001 -0.00014 -0.00020 -0.00034 -1.04688 D69 -3.12048 0.00000 0.00016 -0.00026 -0.00010 -3.12058 D70 -3.06783 0.00000 -0.00118 -0.00060 -0.00178 -3.06962 D71 1.10549 -0.00000 -0.00092 -0.00070 -0.00162 1.10387 D72 -0.95841 -0.00001 -0.00109 -0.00066 -0.00175 -0.96016 D73 1.09535 0.00000 -0.00101 -0.00058 -0.00159 1.09376 D74 -1.01451 -0.00000 -0.00075 -0.00067 -0.00143 -1.01594 D75 -3.07841 -0.00000 -0.00092 -0.00063 -0.00155 -3.07997 D76 -0.96252 0.00000 -0.00100 -0.00047 -0.00147 -0.96400 D77 -3.07238 -0.00000 -0.00074 -0.00057 -0.00131 -3.07369 D78 1.14690 -0.00000 -0.00091 -0.00053 -0.00144 1.14547 D79 -1.86986 0.00000 -0.00230 0.00009 -0.00222 -1.87207 D80 1.25243 0.00001 -0.00201 0.00017 -0.00184 1.25059 D81 0.28084 -0.00000 -0.00195 0.00009 -0.00185 0.27899 D82 -2.88005 0.00000 -0.00166 0.00018 -0.00148 -2.88153 D83 2.36794 -0.00000 -0.00228 0.00008 -0.00220 2.36574 D84 -0.79296 0.00000 -0.00199 0.00016 -0.00182 -0.79478 D85 -2.94148 -0.00000 -0.00181 -0.00015 -0.00195 -2.94343 D86 1.34737 0.00000 -0.00156 -0.00013 -0.00169 1.34568 D87 1.20411 -0.00001 -0.00237 -0.00007 -0.00244 1.20167 D88 -0.79022 -0.00000 -0.00212 -0.00005 -0.00217 -0.79240 D89 -0.87131 -0.00001 -0.00207 -0.00006 -0.00213 -0.87344 D90 -2.86565 -0.00001 -0.00182 -0.00004 -0.00186 -2.86751 D91 -2.24407 0.00000 0.00173 -0.00012 0.00161 -2.24246 D92 0.91332 -0.00001 0.00180 -0.00010 0.00169 0.91501 D93 -0.09460 0.00001 0.00152 0.00000 0.00152 -0.09308 D94 3.06279 -0.00000 0.00159 0.00002 0.00160 3.06438 D95 1.93185 0.00001 0.00161 -0.00003 0.00159 1.93345 D96 -1.19394 -0.00000 0.00168 -0.00001 0.00167 -1.19227 D97 -3.10720 -0.00001 -0.00071 0.00008 -0.00063 -3.10783 D98 0.01553 -0.00001 -0.00042 0.00016 -0.00026 0.01527 D99 3.04020 -0.00002 -0.02868 -0.00061 -0.02994 3.01026 D100 3.12803 -0.00001 0.00001 -0.00012 0.00053 3.12856 D101 -0.08631 -0.00003 -0.02863 -0.00060 -0.02987 -0.11617 D102 0.00153 -0.00002 0.00006 -0.00010 0.00061 0.00213 D103 -0.18010 0.00002 0.04026 0.00175 0.04198 -0.13813 D104 -0.36517 -0.00000 -0.01843 0.00068 -0.01795 -0.38313 D105 -2.95673 0.00001 0.04082 0.00073 0.04072 -2.91601 D106 0.04384 -0.00000 -0.00332 -0.00011 -0.00349 0.04034 Item Value Threshold Converged? Maximum Force 0.000202 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.476683 0.010000 NO RMS Displacement 0.158765 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531514 0.000000 3 C 1.532047 2.551444 0.000000 4 C 2.565746 1.546433 3.934610 0.000000 5 N 2.447642 3.820752 1.452535 5.012950 0.000000 6 C 3.890123 2.510904 5.060062 1.530270 6.297267 7 N 3.036426 2.474550 4.420958 1.458641 5.298418 8 C 3.634897 4.887362 2.359583 6.185025 1.279894 9 O 4.776406 3.381427 5.888279 2.438704 7.150177 10 O 4.361141 3.029303 5.395525 2.401606 6.644989 11 N 4.736794 6.113196 3.657084 7.294060 2.323164 12 N 4.347973 5.302786 2.855787 6.755386 2.404254 13 C 15.271480 13.834890 15.982363 13.272297 17.342730 14 C 16.670545 15.217886 17.336484 14.693436 18.714216 15 C 14.734834 13.344158 15.359937 12.898921 16.695770 16 C 17.336069 15.860209 18.079876 15.232005 19.466832 17 N 16.678585 15.214803 17.234541 14.817704 18.634028 18 C 13.363917 12.001608 14.023035 11.537823 15.335057 19 O 17.577777 16.076601 18.306200 15.458953 19.715011 20 O 17.761695 16.311143 18.585564 15.587510 19.943516 21 O 13.161978 11.871648 13.826751 11.413288 15.083856 22 O 12.447811 11.033761 13.128699 10.549724 14.477935 23 H 1.098412 2.166064 2.149916 2.824530 2.666805 24 H 1.093961 2.162232 2.155267 2.772791 2.673242 25 H 2.171003 1.097352 2.813840 2.163617 4.143850 26 H 2.170439 1.100572 2.775155 2.159462 4.118548 27 H 2.158271 2.775512 1.104317 4.200997 2.112558 28 H 2.160540 2.760087 1.108736 4.219478 2.135012 29 H 2.749913 2.155130 4.197507 1.097090 5.097027 30 H 3.906370 3.357849 5.356043 2.038718 6.158497 31 H 3.533318 2.772290 4.721594 2.025197 5.700223 32 H 5.260164 3.852553 6.225328 3.228913 7.525550 33 H 4.651286 6.128831 3.844476 7.150883 2.395815 34 H 5.528951 6.858917 4.339791 8.093633 3.081482 35 H 5.171971 6.123649 3.730589 7.563983 3.186731 36 H 4.007968 4.712341 2.510544 6.223436 2.616804 37 H 15.412297 13.996028 16.207868 13.331005 17.542292 38 H 14.626195 13.159879 15.344424 12.589342 16.726863 39 H 17.326377 15.901691 17.985430 15.384585 19.341468 40 H 15.438226 14.086118 16.058284 13.643751 17.363567 41 H 14.782245 13.381935 15.312831 13.046876 16.667782 42 H 17.654694 16.191321 18.184009 15.815761 19.585612 43 H 16.377974 14.890015 16.939058 14.484814 18.357191 44 H 18.212320 16.751526 19.073310 15.977144 20.435420 45 H 11.594531 10.204661 12.302648 9.705638 13.631571 6 7 8 9 10 6 C 0.000000 7 N 2.486041 0.000000 8 C 7.384919 6.543011 0.000000 9 O 1.212495 2.831460 8.241752 0.000000 10 O 1.356767 3.664299 7.626974 2.252736 0.000000 11 N 8.581641 7.552930 1.401868 9.465627 8.822968 12 N 7.758255 7.260290 1.396635 8.572258 7.893586 13 C 11.795735 14.149231 18.073667 11.450722 11.013309 14 C 13.203011 15.549981 19.418351 12.810648 12.451659 15 C 11.470873 13.899479 17.353667 11.265609 10.558829 16 C 13.722093 15.975455 20.234648 13.225701 13.080766 17 N 13.326063 15.694980 19.275803 12.916931 12.591386 18 C 10.142045 12.576243 16.011706 10.017642 9.176438 19 O 13.933899 16.131659 20.490519 13.347962 13.387603 20 O 14.098770 16.313498 20.751757 13.631895 13.441224 21 O 10.093897 12.519459 15.740914 10.106146 9.027283 22 O 9.105218 11.526056 15.194799 8.882907 8.236052 23 H 4.167537 3.444585 3.800498 5.201646 4.417769 24 H 4.220222 2.675325 3.938856 4.943155 4.948512 25 H 2.643527 3.405242 5.040531 3.632011 2.649208 26 H 2.775913 2.694454 5.103955 3.297375 3.497032 27 H 5.191866 4.521597 2.791766 5.832345 5.676440 28 H 5.125841 5.007024 2.624342 6.030058 5.192575 29 H 2.132951 2.084884 6.268423 3.182188 2.536731 30 H 2.733459 1.019100 7.421969 2.933808 3.869853 31 H 2.592172 1.020536 6.894763 2.538973 3.911019 32 H 1.878936 4.349195 8.475216 2.279847 0.976273 33 H 8.533658 7.268419 1.989916 9.410827 8.858499 34 H 9.357385 8.290228 2.030908 10.183780 9.641118 35 H 8.538580 8.148165 2.034187 9.402790 8.558710 36 H 7.084619 6.848142 2.039018 7.875736 7.163835 37 H 11.871031 14.176987 18.320089 11.538857 11.091362 38 H 11.088434 13.409855 17.481204 10.665073 10.389792 39 H 13.916870 16.289034 20.024070 13.590787 13.097535 40 H 12.250379 14.683932 17.998831 12.112592 11.276902 41 H 11.617710 14.067394 17.271551 11.399938 10.717061 42 H 14.324602 16.691568 20.206766 13.907251 13.592315 43 H 12.977225 15.298154 19.019945 12.489852 12.329019 44 H 14.483912 16.630598 21.276843 13.954341 13.899147 45 H 8.288500 10.718151 14.361696 8.141614 7.367288 11 12 13 14 15 11 N 0.000000 12 N 2.322775 0.000000 13 C 19.346567 17.868278 0.000000 14 C 20.708744 19.158452 1.546190 0.000000 15 C 18.604249 17.091728 1.536657 2.548544 0.000000 16 C 21.534852 20.033722 2.508648 1.531153 3.883312 17 N 20.591826 18.919835 2.469553 1.458031 2.981807 18 C 17.240626 15.801625 2.553504 3.913188 1.511122 19 O 21.815952 20.272387 3.383666 2.435968 4.759773 20 O 22.021724 20.623999 3.011226 2.397697 4.363712 21 O 16.919302 15.560998 3.568230 4.878600 2.428523 22 O 16.459800 15.000162 2.896017 4.317470 2.382869 23 H 4.719210 4.641398 15.341684 16.778366 14.759136 24 H 4.887952 4.827863 15.894751 17.293494 15.440099 25 H 6.304833 5.257208 13.224960 14.606703 12.639197 26 H 6.398801 5.363000 13.875548 15.205243 13.435936 27 H 4.120790 2.995338 16.034255 17.342887 15.460060 28 H 3.951426 2.707157 15.452137 16.794928 14.745637 29 H 7.261613 6.947947 13.408330 14.871737 12.987888 30 H 8.364046 8.199665 13.987335 15.404513 13.810019 31 H 7.976217 7.490865 13.987398 15.340792 13.796674 32 H 9.706479 8.653351 10.086324 11.513422 9.672158 33 H 1.014512 3.192584 19.592382 20.982851 18.898416 34 H 1.015884 2.512292 20.079886 21.415793 19.334326 35 H 2.460838 1.013657 18.319987 19.602745 17.475286 36 H 3.220184 1.011692 16.927926 18.201336 16.152180 37 H 19.566639 18.192182 1.095515 2.167759 2.176032 38 H 18.777372 17.282428 1.096371 2.165766 2.166253 39 H 21.291526 19.759492 2.157797 1.097030 2.749182 40 H 19.219005 17.737384 2.183695 2.833379 1.093709 41 H 18.544008 16.926392 2.150313 2.726209 1.096439 42 H 21.525533 19.820122 3.351113 2.039997 3.832964 43 H 20.356873 18.668381 2.792264 2.025401 3.511489 44 H 22.552729 21.178604 3.838552 3.228839 5.263724 45 H 15.608116 14.207477 3.795169 5.258641 3.206090 16 17 18 19 20 16 C 0.000000 17 N 2.488163 0.000000 18 C 5.061875 4.351009 0.000000 19 O 1.211657 2.826208 5.884483 0.000000 20 O 1.354352 3.664877 5.411006 2.254718 0.000000 21 O 6.035325 5.395858 1.211009 6.948896 6.209869 22 O 5.258045 4.602009 1.360530 5.858548 5.745870 23 H 17.471808 16.855141 13.343127 17.783817 17.832072 24 H 17.884536 17.326560 14.079225 18.086099 18.291663 25 H 15.332962 14.578518 11.286082 15.597201 15.800997 26 H 15.816111 15.122881 12.157894 15.953809 16.338370 27 H 18.055353 17.173204 14.176875 18.211497 18.622022 28 H 17.612819 16.662653 13.412109 17.877651 18.137549 29 H 15.436763 15.074979 11.574841 15.740876 15.715708 30 H 15.761394 15.636715 12.484535 15.930084 16.026290 31 H 15.726389 15.425844 12.532858 15.809756 16.123157 32 H 12.127250 11.648464 8.316974 12.419200 12.508762 33 H 21.760938 20.924783 17.510603 22.044447 22.202096 34 H 22.248134 21.247895 17.996250 22.499104 22.774568 35 H 20.533312 19.350008 16.186311 20.807404 21.123928 36 H 19.083076 17.940439 14.881975 19.312683 19.695826 37 H 2.670055 3.405308 2.838451 3.673581 2.651656 38 H 2.767746 2.710119 2.769773 3.301641 3.459781 39 H 2.134227 2.085471 4.185326 3.175747 2.541423 40 H 4.196738 3.406636 2.108640 5.216945 4.466992 41 H 4.168717 2.576597 2.130882 4.868085 4.916412 42 H 2.766272 1.018734 5.267627 2.969897 3.900211 43 H 2.573598 1.020529 4.692871 2.505422 3.891448 44 H 1.880822 4.354977 6.246643 2.290357 0.976359 45 H 6.160926 5.574222 1.876593 6.766759 6.557584 21 22 23 24 25 21 O 0.000000 22 O 2.250444 0.000000 23 H 13.046573 12.505308 0.000000 24 H 13.915503 13.116729 1.757884 0.000000 25 H 11.110354 10.377500 2.506662 3.072616 0.000000 26 H 12.131143 11.117232 3.077781 2.538106 1.762236 27 H 14.070967 13.216861 3.059247 2.501321 3.146607 28 H 13.178865 12.576188 2.505750 3.064515 2.568293 29 H 11.342782 10.675510 2.560136 3.028371 2.518051 30 H 12.420837 11.444210 4.125412 3.521969 4.176513 31 H 12.572636 11.414607 4.160678 3.159105 3.696910 32 H 8.238884 7.328875 5.377004 5.827657 3.441560 33 H 17.181284 16.714116 4.555083 4.620713 6.451225 34 H 17.704448 17.198551 5.628385 5.621293 7.067780 35 H 15.896321 15.448072 5.322364 5.708761 5.966634 36 H 14.670929 14.069543 4.396333 4.634779 4.548782 37 H 3.623987 3.260914 15.428871 16.006948 13.416976 38 H 3.915588 2.561314 14.756340 15.211576 12.597941 39 H 4.952212 4.881160 17.381746 17.981601 15.250849 40 H 2.544189 3.285971 15.403590 16.171382 13.346666 41 H 3.061724 2.706115 14.862688 15.511672 12.651132 42 H 6.249760 5.602031 17.839930 18.308328 15.547688 43 H 5.833500 4.647679 16.612018 16.985080 14.303644 44 H 7.066552 6.457647 18.305805 18.695989 16.292957 45 H 2.268334 0.975651 11.612623 12.274198 9.537182 26 27 28 29 30 26 H 0.000000 27 H 2.542953 0.000000 28 H 3.063416 1.768026 0.000000 29 H 3.054287 4.711779 4.411835 0.000000 30 H 3.656509 5.521572 5.916491 2.328089 0.000000 31 H 2.576631 4.583099 5.313143 2.917343 1.618409 32 H 4.139363 6.413525 5.977476 3.454378 4.473277 33 H 6.476433 4.371091 4.334723 7.056282 8.009644 34 H 7.022340 4.598129 4.638557 8.141663 9.132193 35 H 6.255397 3.973776 3.415816 7.673314 9.065773 36 H 4.711886 2.551217 2.099591 6.488722 7.808348 37 H 14.096972 16.309757 15.709437 13.402382 13.941689 38 H 13.140769 15.343296 14.858146 12.793030 13.256365 39 H 15.941045 18.038942 17.406710 15.505072 16.137183 40 H 14.234425 16.209877 15.409836 13.667341 14.582278 41 H 13.408720 15.358649 14.668058 13.201625 14.050827 42 H 16.083179 18.108197 17.599601 16.081833 16.640638 43 H 14.736696 16.822743 16.411375 14.805010 15.243792 44 H 16.752920 19.085155 18.670231 16.128144 16.308494 45 H 10.345212 12.437106 11.750879 9.785338 10.635262 31 32 33 34 35 31 H 0.000000 32 H 4.437148 0.000000 33 H 7.752545 9.777290 0.000000 34 H 8.632371 10.499559 1.674866 0.000000 35 H 8.424332 9.311630 3.449195 2.526726 0.000000 36 H 7.020704 7.869208 4.001548 3.507023 1.680539 37 H 14.063004 10.182034 19.763306 20.335400 18.654718 38 H 13.192041 9.439626 19.013831 19.493441 17.777414 39 H 16.128533 12.180926 21.573484 22.013340 20.164461 40 H 14.633296 10.423193 19.517591 19.964376 18.078172 41 H 13.915770 9.826420 18.889154 19.232924 17.295176 42 H 16.409045 12.650467 21.875726 22.168597 20.236989 43 H 14.972061 11.370710 20.680329 20.994100 19.139515 44 H 16.411448 12.962606 22.707208 23.304158 21.711163 45 H 10.659343 6.483020 15.844398 16.367375 14.653334 36 37 38 39 40 36 H 0.000000 37 H 17.275293 0.000000 38 H 16.336427 1.764700 0.000000 39 H 18.809417 2.506127 3.059542 0.000000 40 H 16.810601 2.517831 3.080968 2.587721 0.000000 41 H 15.966122 3.065024 2.514273 3.017141 1.769738 42 H 18.835398 4.176998 3.679144 2.311458 4.060269 43 H 17.684272 3.727652 2.625270 2.913667 4.149397 44 H 20.254412 3.454560 4.105310 3.459013 5.426730 45 H 13.293839 4.006479 3.469633 5.774932 3.974429 41 42 43 44 45 41 H 0.000000 42 H 3.402652 0.000000 43 H 3.083958 1.619744 0.000000 44 H 5.790841 4.517065 4.418741 0.000000 45 H 3.558099 6.570887 5.611684 7.246911 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.215311 0.613784 -0.279268 2 6 0 5.756671 0.787797 0.153887 3 6 0 7.938425 -0.488630 0.501089 4 6 0 5.042802 1.944405 -0.583747 5 7 0 9.312452 -0.606006 0.044873 6 6 0 3.550472 1.917973 -0.246142 7 7 0 5.665269 3.224738 -0.266071 8 6 0 9.990913 -1.644192 0.361084 9 8 0 2.987866 2.699424 0.490712 10 8 0 2.900740 0.891824 -0.850858 11 7 0 11.262337 -1.846195 -0.193813 12 7 0 9.628611 -2.669624 1.237335 13 6 0 -8.025926 -0.346175 -0.243973 14 6 0 -9.397720 -0.572669 0.432478 15 6 0 -7.337113 -1.677730 -0.581334 16 6 0 -10.096726 0.776851 0.618533 17 7 0 -9.236200 -1.299359 1.686148 18 6 0 -5.948337 -1.518200 -1.155215 19 8 0 -10.237659 1.343461 1.680231 20 8 0 -10.531163 1.295370 -0.554785 21 8 0 -5.539386 -2.023156 -2.177136 22 8 0 -5.158915 -0.734532 -0.371813 23 1 0 7.259133 0.369683 -1.349317 24 1 0 7.754179 1.557201 -0.151450 25 1 0 5.195519 -0.138985 -0.020365 26 1 0 5.705963 0.987505 1.235000 27 1 0 7.904211 -0.244174 1.577465 28 1 0 7.374920 -1.436267 0.383866 29 1 0 5.138299 1.769063 -1.662515 30 1 0 5.270558 3.951171 -0.861943 31 1 0 5.394605 3.484955 0.682887 32 1 0 1.972685 0.944763 -0.552495 33 1 0 11.549415 -1.019371 -0.706827 34 1 0 11.962477 -2.113656 0.491963 35 1 0 9.964643 -3.586425 0.965200 36 1 0 8.649794 -2.682544 1.492817 37 1 0 -8.168011 0.250934 -1.151402 38 1 0 -7.388709 0.236291 0.431835 39 1 0 -10.018525 -1.174206 -0.242969 40 1 0 -7.920054 -2.249709 -1.308809 41 1 0 -7.269158 -2.273336 0.336716 42 1 0 -10.147247 -1.605049 2.024329 43 1 0 -8.893922 -0.647458 2.392795 44 1 0 -10.931076 2.160737 -0.343866 45 1 0 -4.291467 -0.704417 -0.817370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4401078 0.0253922 0.0246453 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1501.0879752814 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14269616 A.U. after 10 cycles Convg = 0.5242D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000140656 RMS 0.000018620 Step number 38 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00052 0.00133 0.00182 0.00227 Eigenvalues --- 0.00236 0.00241 0.00273 0.00352 0.00368 Eigenvalues --- 0.00579 0.00617 0.01126 0.01498 0.01682 Eigenvalues --- 0.02028 0.02763 0.02838 0.02883 0.02987 Eigenvalues --- 0.03259 0.03417 0.03523 0.03591 0.03714 Eigenvalues --- 0.03799 0.03821 0.03975 0.04179 0.04323 Eigenvalues --- 0.04569 0.04611 0.04636 0.04664 0.04741 Eigenvalues --- 0.04759 0.04839 0.05027 0.05327 0.05441 Eigenvalues --- 0.05764 0.05994 0.06118 0.06578 0.06638 Eigenvalues --- 0.08088 0.08300 0.08329 0.09777 0.11463 Eigenvalues --- 0.12037 0.12207 0.12249 0.13075 0.13299 Eigenvalues --- 0.13517 0.14103 0.15761 0.15884 0.15935 Eigenvalues --- 0.15981 0.16012 0.16041 0.16062 0.16123 Eigenvalues --- 0.16438 0.16763 0.17315 0.17774 0.18515 Eigenvalues --- 0.19052 0.19568 0.21695 0.21925 0.22096 Eigenvalues --- 0.22246 0.23155 0.24255 0.24732 0.24934 Eigenvalues --- 0.25009 0.25229 0.25625 0.26249 0.27177 Eigenvalues --- 0.27363 0.27433 0.27575 0.27827 0.28109 Eigenvalues --- 0.29514 0.33816 0.34242 0.34273 0.34295 Eigenvalues --- 0.34311 0.34367 0.34390 0.34396 0.34418 Eigenvalues --- 0.34424 0.34449 0.34509 0.34828 0.35712 Eigenvalues --- 0.36652 0.37613 0.37954 0.43989 0.43994 Eigenvalues --- 0.44013 0.44215 0.46505 0.48581 0.52582 Eigenvalues --- 0.58744 0.60933 0.61164 0.61849 0.63296 Eigenvalues --- 0.67170 0.75088 0.76780 0.78531 0.88525 Eigenvalues --- 0.90883 0.93902 0.94530 1.003581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.432 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.63150 -1.03061 0.75806 -0.38166 0.01518 DIIS coeff's: 0.00753 Cosine: 0.520 > 0.500 Length: 23.055 GDIIS step was calculated using 6 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.04937817 RMS(Int)= 0.02676340 Iteration 2 RMS(Cart)= 0.04332896 RMS(Int)= 0.00798959 Iteration 3 RMS(Cart)= 0.01841383 RMS(Int)= 0.00008708 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00008708 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89414 -0.00000 -0.00001 -0.00003 -0.00003 2.89411 R2 2.89515 0.00000 0.00002 -0.00002 0.00000 2.89515 R3 2.07570 -0.00000 0.00001 -0.00000 0.00001 2.07570 R4 2.06729 0.00000 0.00001 0.00002 0.00002 2.06731 R5 2.92233 0.00000 -0.00002 -0.00000 -0.00003 2.92231 R6 2.07369 0.00000 0.00001 -0.00000 0.00000 2.07370 R7 2.07978 0.00000 -0.00001 0.00000 -0.00001 2.07977 R8 2.74489 -0.00003 -0.00003 -0.00004 -0.00007 2.74482 R9 2.08686 0.00001 -0.00004 0.00003 -0.00001 2.08685 R10 2.09521 0.00001 0.00001 0.00003 0.00004 2.09525 R11 2.89179 -0.00005 0.00004 -0.00004 0.00000 2.89179 R12 2.75643 0.00002 -0.00000 0.00010 0.00009 2.75652 R13 2.07320 0.00000 0.00002 -0.00001 0.00001 2.07321 R14 2.41865 0.00000 -0.00004 0.00003 -0.00001 2.41864 R15 2.29128 -0.00000 0.00002 -0.00003 -0.00001 2.29128 R16 2.56392 0.00001 -0.00006 0.00003 -0.00003 2.56389 R17 1.92582 0.00001 -0.00001 0.00001 -0.00000 1.92582 R18 1.92853 0.00001 -0.00000 0.00000 -0.00000 1.92853 R19 2.64915 -0.00002 -0.00009 -0.00016 -0.00025 2.64890 R20 2.63926 -0.00001 0.00024 0.00003 0.00027 2.63953 R21 1.84489 -0.00008 0.00005 -0.00012 -0.00001 1.84488 R22 13.92216 -0.00001 0.47874 0.01538 0.49405 14.41620 R23 1.91715 -0.00001 -0.00001 -0.00003 -0.00003 1.91712 R24 1.91974 0.00000 -0.00002 -0.00002 -0.00004 1.91970 R25 1.91553 0.00001 0.00007 0.00000 0.00007 1.91561 R26 1.91182 0.00001 0.00006 0.00000 0.00007 1.91189 R27 2.92188 -0.00000 -0.00007 -0.00007 -0.00014 2.92174 R28 2.90386 -0.00002 -0.00003 -0.00002 -0.00005 2.90381 R29 2.07022 -0.00000 -0.00002 0.00001 -0.00001 2.07022 R30 2.07184 0.00000 0.00002 -0.00000 0.00002 2.07186 R31 2.89346 -0.00005 0.00009 -0.00008 0.00001 2.89347 R32 2.75528 0.00002 -0.00005 0.00009 0.00004 2.75532 R33 2.07309 -0.00000 0.00005 -0.00001 0.00004 2.07313 R34 2.85561 -0.00001 0.00005 -0.00003 0.00002 2.85563 R35 2.06681 0.00001 0.00001 0.00002 0.00002 2.06683 R36 2.07197 -0.00001 -0.00002 -0.00003 -0.00004 2.07193 R37 2.28970 -0.00001 0.00001 -0.00003 -0.00002 2.28968 R38 2.55936 0.00014 -0.00002 0.00020 0.00018 2.55954 R39 1.92513 0.00000 0.00000 0.00000 0.00001 1.92513 R40 1.92852 -0.00000 -0.00001 0.00000 -0.00001 1.92851 R41 2.28848 -0.00003 -0.00000 -0.00003 -0.00003 2.28845 R42 2.57103 0.00004 0.00004 0.00003 0.00007 2.57110 R43 1.84505 -0.00002 0.00000 0.00000 0.00000 1.84505 R44 13.84957 0.00004 0.46125 0.01497 0.47629 14.32586 R45 1.84371 -0.00001 -0.00003 0.00008 -0.00000 1.84371 A1 1.96842 0.00001 0.00013 -0.00001 0.00012 1.96854 A2 1.91641 -0.00000 -0.00008 0.00004 -0.00004 1.91637 A3 1.91571 -0.00000 -0.00002 -0.00001 -0.00003 1.91568 A4 1.89385 -0.00001 -0.00001 -0.00005 -0.00006 1.89378 A5 1.90555 -0.00000 -0.00002 0.00003 0.00000 1.90555 A6 1.86066 0.00000 -0.00000 0.00001 0.00001 1.86066 A7 1.97114 -0.00001 -0.00017 -0.00002 -0.00019 1.97095 A8 1.92428 0.00000 0.00004 -0.00001 0.00004 1.92431 A9 1.92019 0.00001 0.00004 0.00003 0.00008 1.92027 A10 1.89638 0.00000 0.00007 0.00004 0.00011 1.89649 A11 1.88764 0.00000 0.00003 -0.00006 -0.00003 1.88761 A12 1.86051 -0.00000 -0.00000 0.00001 0.00001 1.86052 A13 1.92266 -0.00000 -0.00006 0.00003 -0.00003 1.92263 A14 1.89923 -0.00000 0.00005 -0.00007 -0.00002 1.89921 A15 1.89788 0.00000 -0.00003 0.00001 -0.00002 1.89786 A16 1.93193 0.00001 -0.00009 0.00011 0.00002 1.93195 A17 1.95897 -0.00000 0.00012 -0.00004 0.00009 1.95906 A18 1.85095 -0.00000 0.00000 -0.00004 -0.00004 1.85091 A19 1.90925 0.00001 0.00035 0.00001 0.00035 1.90960 A20 1.93437 0.00000 -0.00002 -0.00001 -0.00003 1.93434 A21 1.88526 -0.00001 -0.00002 -0.00006 -0.00009 1.88517 A22 1.96414 -0.00001 -0.00011 0.00008 -0.00003 1.96411 A23 1.87450 -0.00000 -0.00018 0.00000 -0.00017 1.87433 A24 1.89367 0.00000 -0.00003 -0.00003 -0.00005 1.89362 A25 2.08219 -0.00001 0.00024 -0.00014 0.00010 2.08229 A26 2.18394 0.00002 -0.00005 0.00011 0.00006 2.18400 A27 1.96248 -0.00004 -0.00007 -0.00009 -0.00017 1.96231 A28 2.13661 0.00001 0.00013 -0.00002 0.00011 2.13672 A29 1.91034 0.00000 -0.00004 0.00004 -0.00000 1.91034 A30 1.88930 -0.00000 0.00000 0.00000 0.00001 1.88931 A31 1.83301 -0.00000 0.00005 -0.00007 -0.00002 1.83299 A32 2.09423 0.00000 0.00000 0.00004 0.00004 2.09427 A33 2.23072 -0.00001 0.00007 -0.00014 -0.00007 2.23065 A34 1.95823 0.00001 -0.00007 0.00010 0.00003 1.95826 A35 1.85251 -0.00003 0.00029 -0.00030 0.00008 1.85259 A36 2.25151 -0.00007 -0.01344 -0.00102 -0.01450 2.23701 A37 0.40865 -0.00003 -0.01237 -0.00055 -0.01294 0.39571 A38 1.91704 0.00001 -0.00011 0.00054 0.00043 1.91747 A39 1.97773 0.00004 -0.00016 0.00066 0.00050 1.97823 A40 1.94004 0.00001 -0.00016 0.00065 0.00049 1.94052 A41 1.99284 -0.00001 -0.00029 0.00007 -0.00022 1.99262 A42 2.00291 -0.00001 -0.00030 -0.00001 -0.00030 2.00261 A43 1.95733 -0.00001 -0.00036 0.00003 -0.00033 1.95700 A44 1.94637 0.00001 0.00005 -0.00005 0.00000 1.94638 A45 1.90409 -0.00001 -0.00008 -0.00004 -0.00013 1.90396 A46 1.90054 -0.00000 0.00014 0.00002 0.00016 1.90070 A47 1.92686 0.00000 -0.00009 0.00012 0.00003 1.92689 A48 1.91257 -0.00000 0.00003 -0.00001 0.00002 1.91259 A49 1.87171 0.00000 -0.00005 -0.00004 -0.00009 1.87162 A50 1.90613 -0.00001 0.00024 0.00003 0.00026 1.90639 A51 1.92933 0.00001 0.00013 0.00000 0.00013 1.92946 A52 1.88917 -0.00001 -0.00010 -0.00007 -0.00016 1.88901 A53 1.96641 0.00000 0.00001 0.00005 0.00006 1.96647 A54 1.87523 0.00001 -0.00015 0.00002 -0.00013 1.87510 A55 1.89526 -0.00000 -0.00015 -0.00004 -0.00019 1.89508 A56 1.98653 -0.00004 0.00003 -0.00011 -0.00008 1.98644 A57 1.93936 -0.00000 -0.00008 -0.00008 -0.00016 1.93920 A58 1.89091 0.00002 0.00011 0.00021 0.00032 1.89122 A59 1.86758 0.00002 -0.00011 0.00000 -0.00011 1.86747 A60 1.89481 0.00002 0.00014 0.00014 0.00027 1.89508 A61 1.88165 -0.00001 -0.00009 -0.00015 -0.00024 1.88141 A62 2.17941 0.00002 0.00001 0.00008 0.00009 2.17951 A63 1.95909 -0.00001 0.00001 -0.00001 -0.00000 1.95909 A64 2.14452 -0.00001 -0.00002 -0.00007 -0.00009 2.14443 A65 1.91338 -0.00000 -0.00007 -0.00003 -0.00010 1.91327 A66 1.89037 -0.00000 0.00004 -0.00001 0.00004 1.89040 A67 1.83564 0.00000 -0.00014 0.00000 -0.00014 1.83550 A68 2.19791 -0.00001 -0.00011 -0.00009 -0.00020 2.19771 A69 1.95561 -0.00000 0.00016 -0.00008 0.00008 1.95569 A70 2.12956 0.00001 -0.00004 0.00017 0.00013 2.12968 A71 1.85831 -0.00001 -0.00001 -0.00005 -0.00006 1.85824 A72 2.32184 -0.00008 0.00448 -0.00064 0.00344 2.32528 A73 1.84492 -0.00006 0.00021 -0.00060 -0.00007 1.84485 A74 0.48752 -0.00002 0.00725 0.00014 0.00764 0.49516 A75 2.73921 0.00004 0.01470 0.00068 0.01517 2.75438 A76 2.63982 0.00001 -0.00959 -0.00019 -0.00980 2.63002 D1 3.09365 0.00001 -0.00038 -0.00019 -0.00057 3.09308 D2 -1.06442 0.00000 -0.00038 -0.00016 -0.00053 -1.06495 D3 0.98270 0.00000 -0.00033 -0.00013 -0.00045 0.98225 D4 -1.07518 0.00000 -0.00036 -0.00024 -0.00060 -1.07577 D5 1.04994 -0.00000 -0.00036 -0.00020 -0.00056 1.04938 D6 3.09706 0.00000 -0.00031 -0.00017 -0.00048 3.09658 D7 0.96480 0.00000 -0.00042 -0.00021 -0.00063 0.96417 D8 3.08992 -0.00000 -0.00042 -0.00018 -0.00059 3.08932 D9 -1.14615 0.00000 -0.00037 -0.00015 -0.00052 -1.14666 D10 3.14028 -0.00001 -0.00030 0.00012 -0.00018 3.14010 D11 -1.02202 0.00000 -0.00041 0.00022 -0.00019 -1.02222 D12 0.98672 -0.00000 -0.00040 0.00014 -0.00026 0.98646 D13 1.01314 -0.00000 -0.00028 0.00011 -0.00017 1.01297 D14 3.13402 0.00000 -0.00039 0.00022 -0.00017 3.13384 D15 -1.14042 0.00000 -0.00038 0.00013 -0.00024 -1.14066 D16 -1.00834 -0.00000 -0.00026 0.00012 -0.00014 -1.00848 D17 1.11254 0.00000 -0.00037 0.00022 -0.00015 1.11239 D18 3.12129 0.00000 -0.00036 0.00014 -0.00022 3.12107 D19 2.99875 -0.00000 -0.00088 -0.00013 -0.00101 2.99774 D20 -1.10874 -0.00001 -0.00079 -0.00003 -0.00081 -1.10956 D21 0.96356 -0.00000 -0.00085 -0.00010 -0.00095 0.96261 D22 0.85800 0.00000 -0.00087 -0.00014 -0.00101 0.85699 D23 3.03369 -0.00000 -0.00077 -0.00004 -0.00081 3.03287 D24 -1.17720 0.00000 -0.00084 -0.00011 -0.00095 -1.17815 D25 -1.15509 -0.00000 -0.00092 -0.00014 -0.00106 -1.15615 D26 1.02060 -0.00000 -0.00082 -0.00004 -0.00086 1.01974 D27 3.09290 -0.00000 -0.00088 -0.00011 -0.00100 3.09191 D28 -2.88127 -0.00002 0.00191 -0.00171 0.00020 -2.88106 D29 1.30062 -0.00002 0.00194 -0.00171 0.00023 1.30085 D30 -0.76375 -0.00002 0.00192 -0.00171 0.00021 -0.76354 D31 1.85363 0.00001 0.00071 0.00121 0.00192 1.85555 D32 -1.26946 0.00001 0.00035 0.00117 0.00152 -1.26794 D33 -0.30462 0.00001 0.00056 0.00116 0.00172 -0.30290 D34 2.85548 0.00000 0.00019 0.00112 0.00131 2.85679 D35 -2.38757 0.00001 0.00077 0.00114 0.00191 -2.38565 D36 0.77253 0.00000 0.00041 0.00110 0.00151 0.77404 D37 2.99944 -0.00001 -0.00057 -0.00044 -0.00101 2.99843 D38 -1.29495 -0.00001 -0.00053 -0.00050 -0.00103 -1.29597 D39 -1.13953 0.00000 -0.00021 -0.00038 -0.00059 -1.14012 D40 0.84927 -0.00000 -0.00017 -0.00044 -0.00061 0.84866 D41 0.93223 -0.00000 -0.00051 -0.00034 -0.00085 0.93138 D42 2.92103 -0.00000 -0.00047 -0.00040 -0.00087 2.92016 D43 3.01513 0.00001 -0.00047 0.00042 -0.00006 3.01507 D44 -0.13018 0.00001 -0.00046 0.00037 -0.00009 -0.13026 D45 3.11044 0.00001 0.00151 -0.00059 0.00131 3.11176 D46 -3.07189 0.00000 0.00741 0.00017 0.00718 -3.06471 D47 -0.01322 0.00000 0.00116 -0.00063 0.00092 -0.01230 D48 0.08763 -0.00000 0.00705 0.00013 0.00679 0.09442 D49 0.14928 -0.00003 0.00063 -0.00027 0.00036 0.14964 D50 2.33058 0.00003 0.00021 0.00150 0.00171 2.33229 D51 -2.98915 -0.00003 0.00062 -0.00023 0.00039 -2.98876 D52 -0.80784 0.00003 0.00020 0.00154 0.00174 -0.80611 D53 2.53447 0.00000 -0.00106 0.00071 -0.00035 2.53412 D54 0.23998 0.00003 0.00007 0.00060 0.00068 0.24066 D55 -0.61059 0.00000 -0.00105 0.00067 -0.00038 -0.61097 D56 -2.90508 0.00003 0.00009 0.00056 0.00065 -2.90444 D57 3.00178 -0.00002 -0.01654 -0.00214 -0.01901 2.98278 D58 0.05839 0.00000 0.00178 -0.00021 0.00179 0.06018 D59 -0.61084 -0.00000 -0.02608 -0.00049 -0.02661 -0.63745 D60 -0.36498 0.00001 -0.00556 0.00173 -0.00381 -0.36879 D61 -3.04448 0.00000 0.00011 0.00003 0.00013 -3.04434 D62 1.06577 -0.00000 -0.00016 -0.00006 -0.00022 1.06556 D63 -1.00793 0.00000 0.00000 0.00003 0.00003 -1.00790 D64 -0.91150 0.00000 -0.00003 0.00012 0.00009 -0.91141 D65 -3.08443 -0.00000 -0.00030 0.00003 -0.00026 -3.08470 D66 1.12505 0.00000 -0.00013 0.00012 -0.00002 1.12504 D67 1.12606 0.00000 -0.00006 0.00006 0.00000 1.12606 D68 -1.04688 -0.00000 -0.00032 -0.00003 -0.00035 -1.04723 D69 -3.12058 -0.00000 -0.00016 0.00006 -0.00010 -3.12068 D70 -3.06962 -0.00001 -0.00210 -0.00061 -0.00271 -3.07233 D71 1.10387 -0.00000 -0.00192 -0.00047 -0.00239 1.10149 D72 -0.96016 -0.00000 -0.00183 -0.00036 -0.00219 -0.96235 D73 1.09376 -0.00001 -0.00197 -0.00060 -0.00257 1.09118 D74 -1.01594 0.00000 -0.00179 -0.00046 -0.00225 -1.01819 D75 -3.07997 0.00000 -0.00170 -0.00036 -0.00206 -3.08202 D76 -0.96400 -0.00001 -0.00187 -0.00062 -0.00249 -0.96649 D77 -3.07369 -0.00000 -0.00169 -0.00048 -0.00217 -3.07586 D78 1.14547 -0.00000 -0.00160 -0.00037 -0.00198 1.14349 D79 -1.87207 -0.00000 -0.00175 -0.00060 -0.00236 -1.87443 D80 1.25059 -0.00000 -0.00145 -0.00075 -0.00220 1.24840 D81 0.27899 0.00001 -0.00140 -0.00055 -0.00195 0.27704 D82 -2.88153 0.00000 -0.00110 -0.00069 -0.00179 -2.88332 D83 2.36574 0.00001 -0.00168 -0.00055 -0.00223 2.36351 D84 -0.79478 0.00000 -0.00137 -0.00070 -0.00207 -0.79685 D85 -2.94343 -0.00000 -0.00125 -0.00012 -0.00137 -2.94480 D86 1.34568 0.00000 -0.00107 -0.00010 -0.00116 1.34452 D87 1.20167 -0.00000 -0.00166 -0.00019 -0.00185 1.19982 D88 -0.79240 0.00000 -0.00148 -0.00017 -0.00165 -0.79404 D89 -0.87344 -0.00001 -0.00138 -0.00022 -0.00160 -0.87504 D90 -2.86751 -0.00000 -0.00119 -0.00020 -0.00140 -2.86890 D91 -2.24246 0.00002 -0.00063 -0.00048 -0.00111 -2.24357 D92 0.91501 -0.00001 -0.00110 -0.00086 -0.00197 0.91304 D93 -0.09308 0.00001 -0.00079 -0.00066 -0.00145 -0.09454 D94 3.06438 -0.00002 -0.00126 -0.00104 -0.00231 3.06208 D95 1.93345 0.00002 -0.00089 -0.00077 -0.00165 1.93179 D96 -1.19227 -0.00001 -0.00136 -0.00115 -0.00251 -1.19478 D97 -3.10783 0.00000 -0.00042 0.00016 -0.00027 -3.10810 D98 0.01527 -0.00000 -0.00012 0.00001 -0.00011 0.01517 D99 3.01026 0.00001 -0.01954 -0.00121 -0.02106 2.98920 D100 3.12856 0.00001 0.00104 -0.00025 0.00109 3.12965 D101 -0.11617 -0.00002 -0.01999 -0.00158 -0.02187 -0.13805 D102 0.00213 -0.00002 0.00059 -0.00062 0.00028 0.00241 D103 -0.13813 0.00002 0.03071 0.00364 0.03427 -0.10385 D104 -0.38313 0.00000 -0.01000 0.00165 -0.00829 -0.39142 D105 -2.91601 0.00002 0.02748 0.00128 0.02843 -2.88758 D106 0.04034 -0.00000 -0.00263 -0.00029 -0.00268 0.03767 Item Value Threshold Converged? Maximum Force 0.000141 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.323459 0.010000 NO RMS Displacement 0.109055 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531497 0.000000 3 C 1.532048 2.551532 0.000000 4 C 2.565561 1.546418 3.934535 0.000000 5 N 2.447587 3.820749 1.452498 5.012701 0.000000 6 C 3.890140 2.511206 5.060449 1.530271 6.297366 7 N 3.036661 2.474554 4.420852 1.458690 5.298406 8 C 3.634863 4.887427 2.359618 6.184871 1.279891 9 O 4.777311 3.382558 5.889787 2.438740 7.151398 10 O 4.360075 3.028628 5.394792 2.401461 6.643883 11 N 4.736605 6.113073 3.656981 7.293673 2.323073 12 N 4.348051 5.302984 2.855898 6.755467 2.404339 13 C 15.531930 14.091229 16.245024 13.523326 17.608097 14 C 16.925900 15.469312 17.594455 14.939511 18.974796 15 C 14.998079 13.601273 15.627091 13.148043 16.966732 16 C 17.588893 16.110286 18.334012 15.478744 19.722935 17 N 16.923809 15.456215 17.484124 15.051614 18.885881 18 C 13.633690 12.264707 14.296767 11.791981 15.612745 19 O 17.823234 16.320350 18.553188 15.699243 19.963178 20 O 18.019730 16.565749 18.843729 15.840408 20.204323 21 O 13.440749 12.141080 14.109330 11.673520 15.372166 22 O 12.710367 11.292065 13.395706 10.798107 14.747092 23 H 1.098415 2.166022 2.149873 2.824547 2.666621 24 H 1.093972 2.162204 2.155278 2.772264 2.673256 25 H 2.171015 1.097354 2.814225 2.163687 4.144027 26 H 2.170478 1.100567 2.775140 2.159420 4.118593 27 H 2.158254 2.775698 1.104312 4.200868 2.112536 28 H 2.160542 2.760082 1.108757 4.219571 2.135056 29 H 2.749192 2.155056 4.197128 1.097094 5.096203 30 H 3.906063 3.357791 5.355562 2.038759 6.157842 31 H 3.534499 2.772799 4.722464 2.025245 5.701402 32 H 5.259785 3.852687 6.225587 3.228861 7.525305 33 H 4.651557 6.129135 3.844788 7.150865 2.396161 34 H 5.529480 6.859498 4.340281 8.093983 3.082053 35 H 5.171826 6.123613 3.730544 7.563865 3.186674 36 H 4.007820 4.712367 2.510467 6.223397 2.616665 37 H 15.678839 14.258060 16.475102 13.589809 17.812744 38 H 14.880059 13.410991 15.600643 12.834893 16.984789 39 H 17.586919 16.157085 18.248521 15.634778 19.608111 40 H 15.707364 14.347500 16.331078 13.897629 17.641458 41 H 15.034934 13.628505 15.571174 13.283372 16.929675 42 H 17.898078 16.430682 18.431857 16.047778 19.835934 43 H 16.614867 15.124169 17.180342 14.711464 18.599942 44 H 18.467499 17.003891 19.328097 16.228670 20.692476 45 H 11.863199 10.468679 12.575708 9.958927 13.906892 6 7 8 9 10 6 C 0.000000 7 N 2.486059 0.000000 8 C 7.385170 6.542985 0.000000 9 O 1.212491 2.831271 8.243220 0.000000 10 O 1.356751 3.664397 7.625978 2.252788 0.000000 11 N 8.581545 7.552855 1.401736 9.466713 8.821570 12 N 7.758874 7.260244 1.396777 8.574191 7.893004 13 C 12.042315 14.387663 18.341440 11.680829 11.273849 14 C 13.445216 15.783411 19.681856 13.037358 12.707739 15 C 11.712456 14.134958 17.628203 11.487362 10.815826 16 C 13.966689 16.210646 20.492793 13.457173 13.337890 17 N 13.556094 15.915794 19.531595 13.131813 12.835040 18 C 10.387123 12.816412 16.292620 10.240705 9.437548 19 O 14.173362 16.360820 20.740687 13.576267 13.638490 20 O 14.348735 16.555556 21.014051 13.868175 13.703586 21 O 10.341187 12.765780 16.032592 10.328186 9.291219 22 O 9.347265 11.760428 15.466816 9.105188 8.492912 23 H 4.167210 3.445459 3.800266 5.201937 4.416276 24 H 4.220136 2.675272 3.938894 4.944011 4.947470 25 H 2.643595 3.405277 5.040827 3.632810 2.648170 26 H 2.776769 2.694019 5.104053 3.299523 3.496894 27 H 5.192629 4.521006 2.791919 5.834464 5.676214 28 H 5.126199 5.007030 2.624432 6.031411 5.191822 29 H 2.132827 2.084890 6.267780 3.181673 2.536928 30 H 2.733737 1.019099 7.421349 2.933501 3.870537 31 H 2.591953 1.020536 6.895890 2.538750 3.910722 32 H 1.878973 4.349257 8.475190 2.280012 0.976268 33 H 8.533859 7.268822 1.990074 9.412110 8.857435 34 H 9.358107 8.291002 2.031097 10.185925 9.640325 35 H 8.538888 8.148033 2.034203 9.404395 8.557745 36 H 7.085183 6.847918 2.038981 7.877672 7.163191 37 H 12.125003 14.424033 18.592122 11.776196 11.358911 38 H 11.331154 13.643237 17.741239 10.893340 10.645098 39 H 14.161774 16.526429 20.293925 13.818752 13.357021 40 H 12.494895 14.924312 18.280564 12.335901 11.537217 41 H 11.846532 14.289988 17.538057 11.609344 10.960859 42 H 14.552731 16.910318 20.461353 14.120232 13.834350 43 H 13.201260 15.512205 19.266377 12.700540 12.565496 44 H 14.733327 16.872043 21.534996 14.191494 14.159977 45 H 8.534133 10.956854 14.639551 8.365071 7.628727 11 12 13 14 15 11 N 0.000000 12 N 2.322802 0.000000 13 C 19.616785 18.134724 0.000000 14 C 20.974736 19.421404 1.546117 0.000000 15 C 18.881966 17.365309 1.536629 2.548464 0.000000 16 C 21.795040 20.290904 2.508826 1.531157 3.883394 17 N 20.849749 19.176602 2.469622 1.458050 2.981762 18 C 17.524612 16.080924 2.553420 3.913168 1.511134 19 O 22.067509 20.522260 3.384858 2.436021 4.760638 20 O 22.286659 20.884172 3.010250 2.397778 4.362989 21 O 17.215335 15.849741 3.568392 4.878078 2.428401 22 O 16.733378 15.271554 2.895068 4.317888 2.382976 23 H 4.718800 4.641309 15.607952 17.039790 15.028983 24 H 4.887856 4.828017 16.148887 17.542202 15.696215 25 H 6.304872 5.257730 13.487936 14.865238 12.904138 26 H 6.398780 5.363112 14.123285 15.448272 13.683400 27 H 4.120796 2.995600 16.289685 17.593606 15.719114 28 H 3.951401 2.707229 15.719238 17.058050 15.018195 29 H 7.260594 6.947791 13.666687 15.125279 13.245337 30 H 8.363222 8.199241 14.221397 15.634066 14.039636 31 H 7.977387 7.491796 14.215653 15.564279 14.020860 32 H 9.705923 8.653942 10.343196 11.766277 9.922848 33 H 1.014494 3.192782 19.862205 21.248036 19.175320 34 H 1.015862 2.512101 20.348259 21.679901 19.610235 35 H 2.460847 1.013696 18.589340 19.869299 17.752679 36 H 3.220042 1.011727 17.192631 18.462864 16.423558 37 H 19.841568 18.461553 1.095511 2.167600 2.176025 38 H 19.038991 17.541620 1.096381 2.165827 2.166249 39 H 21.564692 20.028344 2.157627 1.097052 2.748953 40 H 19.505032 18.017432 2.183564 2.832078 1.093720 41 H 18.813414 17.193445 2.150506 2.727408 1.096416 42 H 21.782498 20.075939 3.351213 2.039944 3.833494 43 H 20.604745 18.916202 2.791810 2.025437 3.510633 44 H 22.813237 21.434568 3.838049 3.228884 5.263321 45 H 15.887463 14.484089 3.794182 5.258786 3.206146 16 17 18 19 20 16 C 0.000000 17 N 2.488232 0.000000 18 C 5.061934 4.352165 0.000000 19 O 1.211645 2.826138 5.886327 0.000000 20 O 1.354448 3.665231 5.408884 2.254737 0.000000 21 O 6.035170 5.396065 1.210994 6.950458 6.207763 22 O 5.257893 4.605247 1.360567 5.861046 5.742167 23 H 17.730275 17.105593 13.619210 18.033909 18.096693 24 H 18.131419 17.564604 14.341947 18.325765 18.544280 25 H 15.589152 14.827778 11.556871 15.846833 16.061026 26 H 16.058436 15.356955 12.410979 16.191080 16.584217 27 H 18.302758 17.416329 14.442473 18.452742 18.872679 28 H 17.871344 16.918188 13.690693 18.128944 18.399515 29 H 15.690402 15.315301 11.837204 15.986758 15.976729 30 H 15.993964 15.852506 12.717615 16.156539 16.266883 31 H 15.952414 15.637505 12.761360 16.030980 16.355175 32 H 12.382406 11.889074 8.570313 12.669225 12.768236 33 H 22.020707 21.180987 17.794037 22.295262 22.467344 34 H 22.506372 21.504470 18.278540 22.749038 23.037166 35 H 20.793458 19.610828 16.468711 21.059943 21.386996 36 H 19.339071 18.196315 15.158728 19.561916 19.954214 37 H 2.670141 3.405297 2.837226 3.674766 2.650163 38 H 2.768108 2.710510 2.770740 3.303640 3.458496 39 H 2.134147 2.085368 4.184414 3.175196 2.542124 40 H 4.195909 3.404664 2.108577 5.216373 4.466272 41 H 4.169736 2.577809 2.131076 4.869521 4.916940 42 H 2.765426 1.018737 5.269056 2.967741 3.900487 43 H 2.574340 1.020522 4.693593 2.506768 3.892055 44 H 1.880862 4.355214 6.245126 2.290294 0.976360 45 H 6.160468 5.577438 1.876579 6.769255 6.553103 21 22 23 24 25 21 O 0.000000 22 O 2.250542 0.000000 23 H 13.333477 12.771480 0.000000 24 H 14.187268 13.372454 1.757899 0.000000 25 H 11.387355 10.643094 2.506440 3.072607 0.000000 26 H 12.388498 11.368067 3.077778 2.538332 1.762237 27 H 14.343775 13.477924 3.059204 2.501253 3.147258 28 H 13.466141 12.847462 2.505790 3.064533 2.568629 29 H 11.613553 10.928799 2.559611 3.026903 2.518437 30 H 12.660020 11.670075 4.125601 3.521122 4.176582 31 H 12.805487 11.639450 4.162138 3.160556 3.697075 32 H 8.491016 7.580918 5.375851 5.827257 3.441408 33 H 17.477372 16.986639 4.555186 4.621023 6.451648 34 H 17.998325 17.471257 5.628487 5.622181 7.068331 35 H 16.188657 15.721306 5.321970 5.708741 5.966856 36 H 14.955926 14.339356 4.395925 4.634778 4.549123 37 H 3.623541 3.257369 15.701990 16.267885 13.684644 38 H 3.917003 2.561486 15.014446 15.459468 12.855160 39 H 4.950454 4.880713 17.649562 18.235335 15.513588 40 H 2.543941 3.285939 15.680892 16.433384 13.615876 41 H 3.061285 2.707573 15.121204 15.756747 12.906244 42 H 6.250147 5.605477 18.089049 18.544293 15.795197 43 H 5.833576 4.650529 16.852995 17.215114 14.545181 44 H 7.065141 6.454469 18.567188 18.946167 16.550190 45 H 2.268425 0.975649 11.884711 12.536005 9.808464 26 27 28 29 30 26 H 0.000000 27 H 2.543068 0.000000 28 H 3.063084 1.768012 0.000000 29 H 3.054194 4.711359 4.412020 0.000000 30 H 3.656320 5.520768 5.916304 2.327792 0.000000 31 H 2.576871 4.583616 5.313724 2.917292 1.618395 32 H 4.140385 6.414575 5.977695 3.454197 4.473664 33 H 6.476852 4.371376 4.335145 7.055487 8.009163 34 H 7.023163 4.598944 4.638723 8.141244 9.132236 35 H 6.255325 3.973997 3.415701 7.672974 9.065239 36 H 4.711873 2.551574 2.099263 6.488534 7.807875 37 H 14.349529 16.569152 15.980219 13.669567 14.185626 38 H 13.384898 15.593633 15.118305 13.043953 13.484834 39 H 16.186843 18.293741 17.675228 15.764175 16.371070 40 H 14.484703 16.473273 15.688190 13.931382 14.817475 41 H 13.646644 15.609604 14.932639 13.445444 14.266589 42 H 16.314871 18.349232 17.853825 16.320799 16.854753 43 H 14.964836 17.058665 16.658220 15.036685 15.452650 44 H 16.997057 19.332854 18.928433 16.387292 16.549093 45 H 10.601239 12.704066 12.027747 10.043469 10.864291 31 32 33 34 35 31 H 0.000000 32 H 4.436969 0.000000 33 H 7.754263 9.776929 0.000000 34 H 8.634554 10.499743 1.675112 0.000000 35 H 8.425136 9.311784 3.449278 2.526034 0.000000 36 H 7.021367 7.869844 4.001640 3.506932 1.680412 37 H 14.299159 10.445284 20.038685 20.608114 18.926654 38 H 13.416698 9.692819 19.274843 19.753697 18.038736 39 H 16.354896 12.435866 21.846054 22.284282 20.437573 40 H 14.861115 10.675399 19.803179 20.248156 18.362816 41 H 14.127811 10.063962 19.156868 19.501030 17.566557 42 H 16.618383 12.889380 22.130812 22.424092 20.497414 43 H 15.178147 11.605256 20.926330 21.240987 19.390798 44 H 16.643434 13.221119 22.968163 23.562379 21.969692 45 H 10.888033 6.738419 16.122912 16.645896 14.931224 36 37 38 39 40 36 H 0.000000 37 H 17.542341 0.000000 38 H 16.594410 1.764647 0.000000 39 H 19.076299 2.505819 3.059513 0.000000 40 H 17.087667 2.518492 3.080945 2.586048 0.000000 41 H 16.231471 3.065205 2.513754 3.018754 1.769573 42 H 19.090319 4.176905 3.679286 2.311760 4.058847 43 H 17.931671 3.727364 2.624997 2.913743 4.147108 44 H 20.508770 3.453780 4.104583 3.459410 5.426232 45 H 13.568547 4.002648 3.470070 5.773966 3.974306 41 42 43 44 45 41 H 0.000000 42 H 3.404929 0.000000 43 H 3.083510 1.619651 0.000000 44 H 5.791448 4.516795 4.419484 0.000000 45 H 3.559478 6.574319 5.614740 7.242975 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.333993 0.608284 -0.278383 2 6 0 5.872686 0.775827 0.148225 3 6 0 8.058165 -0.492022 0.503967 4 6 0 5.157970 1.930909 -0.590948 5 7 0 9.434611 -0.603256 0.053665 6 6 0 3.663837 1.897812 -0.262009 7 7 0 5.773380 3.213217 -0.267326 8 6 0 10.115973 -1.639048 0.371469 9 8 0 3.093451 2.676600 0.471669 10 8 0 3.022280 0.869143 -0.871121 11 7 0 11.390477 -1.835137 -0.178123 12 7 0 9.754024 -2.667136 1.244974 13 6 0 -8.169019 -0.338358 -0.241479 14 6 0 -9.536069 -0.558721 0.446338 15 6 0 -7.486523 -1.672936 -0.579602 16 6 0 -10.230290 0.793163 0.633182 17 7 0 -9.367037 -1.281840 1.701103 18 6 0 -6.103286 -1.518969 -1.168225 19 8 0 -10.363667 1.362728 1.694262 20 8 0 -10.670181 1.310072 -0.538923 21 8 0 -5.705620 -2.030430 -2.191345 22 8 0 -5.305013 -0.731380 -0.397767 23 1 0 7.383704 0.365564 -1.348491 24 1 0 7.868356 1.553792 -0.147061 25 1 0 5.315986 -0.152856 -0.030151 26 1 0 5.816060 0.973628 1.229389 27 1 0 8.018213 -0.248863 1.580435 28 1 0 7.498990 -1.441813 0.383295 29 1 0 5.260194 1.758135 -1.669519 30 1 0 5.379554 3.939041 -0.864522 31 1 0 5.495715 3.470858 0.680312 32 1 0 2.091983 0.918422 -0.579201 33 1 0 11.676905 -1.006576 -0.688655 34 1 0 12.088729 -2.102166 0.509712 35 1 0 10.094782 -3.582224 0.972802 36 1 0 8.773975 -2.684464 1.495563 37 1 0 -8.316646 0.256010 -1.149817 38 1 0 -7.524882 0.244752 0.427193 39 1 0 -10.163626 -1.160872 -0.222324 40 1 0 -8.077986 -2.246721 -1.298745 41 1 0 -7.410885 -2.264908 0.340168 42 1 0 -10.276514 -1.582586 2.047841 43 1 0 -9.016383 -0.628958 2.402709 44 1 0 -11.066699 2.176924 -0.327687 45 1 0 -4.442343 -0.704559 -0.852709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4407551 0.0246156 0.0239244 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1496.2212982433 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14271379 A.U. after 9 cycles Convg = 0.6537D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000085739 RMS 0.000014918 Step number 39 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.93D-01 RLast= 6.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00052 0.00134 0.00183 0.00227 Eigenvalues --- 0.00236 0.00241 0.00273 0.00352 0.00368 Eigenvalues --- 0.00580 0.00617 0.01106 0.01504 0.01670 Eigenvalues --- 0.02033 0.02768 0.02856 0.02885 0.02987 Eigenvalues --- 0.03259 0.03416 0.03524 0.03593 0.03714 Eigenvalues --- 0.03795 0.03823 0.03974 0.04178 0.04326 Eigenvalues --- 0.04566 0.04612 0.04637 0.04669 0.04741 Eigenvalues --- 0.04760 0.04838 0.05027 0.05324 0.05441 Eigenvalues --- 0.05757 0.05992 0.06118 0.06579 0.06640 Eigenvalues --- 0.08089 0.08301 0.08327 0.09776 0.11462 Eigenvalues --- 0.12037 0.12209 0.12248 0.13078 0.13226 Eigenvalues --- 0.13381 0.14104 0.15758 0.15876 0.15936 Eigenvalues --- 0.15983 0.16012 0.16042 0.16063 0.16122 Eigenvalues --- 0.16438 0.16756 0.17323 0.17777 0.18385 Eigenvalues --- 0.19054 0.19563 0.21672 0.21925 0.22098 Eigenvalues --- 0.22249 0.23149 0.24257 0.24730 0.24933 Eigenvalues --- 0.25009 0.25256 0.25620 0.26250 0.27170 Eigenvalues --- 0.27356 0.27432 0.27575 0.27836 0.28113 Eigenvalues --- 0.29510 0.33790 0.34242 0.34272 0.34296 Eigenvalues --- 0.34311 0.34367 0.34390 0.34396 0.34418 Eigenvalues --- 0.34424 0.34449 0.34505 0.34814 0.35711 Eigenvalues --- 0.36646 0.37615 0.37955 0.43989 0.43994 Eigenvalues --- 0.44014 0.44217 0.46504 0.48490 0.52652 Eigenvalues --- 0.58740 0.60933 0.61164 0.61849 0.63320 Eigenvalues --- 0.67176 0.75074 0.76781 0.78528 0.88455 Eigenvalues --- 0.90911 0.93903 0.94531 1.003581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.405 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.46359 -0.09220 -0.51826 0.14432 -0.02281 DIIS coeff's: 0.06806 -0.04269 Cosine: 0.536 > 0.500 Length: 26.900 GDIIS step was calculated using 7 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.04855966 RMS(Int)= 0.02385203 Iteration 2 RMS(Cart)= 0.04338553 RMS(Int)= 0.00508088 Iteration 3 RMS(Cart)= 0.01168538 RMS(Int)= 0.00008306 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00008306 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89411 -0.00000 -0.00002 -0.00001 -0.00003 2.89408 R2 2.89515 0.00000 0.00002 -0.00001 0.00001 2.89516 R3 2.07570 0.00000 0.00001 0.00000 0.00001 2.07572 R4 2.06731 -0.00000 0.00001 0.00000 0.00001 2.06732 R5 2.92231 0.00001 -0.00005 0.00008 0.00003 2.92234 R6 2.07370 -0.00000 0.00001 -0.00001 -0.00000 2.07370 R7 2.07977 0.00000 -0.00001 0.00000 -0.00001 2.07976 R8 2.74482 -0.00002 -0.00012 0.00002 -0.00010 2.74472 R9 2.08685 0.00001 -0.00000 0.00002 0.00001 2.08686 R10 2.09525 0.00000 0.00004 -0.00001 0.00003 2.09528 R11 2.89179 -0.00004 -0.00006 -0.00005 -0.00011 2.89168 R12 2.75652 0.00000 0.00012 -0.00005 0.00007 2.75659 R13 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 R14 2.41864 0.00000 0.00001 -0.00001 0.00000 2.41864 R15 2.29128 -0.00001 0.00000 -0.00001 -0.00001 2.29127 R16 2.56389 0.00002 0.00001 0.00002 0.00003 2.56391 R17 1.92582 0.00000 0.00000 0.00000 0.00001 1.92583 R18 1.92853 0.00000 0.00001 0.00000 0.00001 1.92855 R19 2.64890 0.00001 -0.00017 0.00008 -0.00010 2.64880 R20 2.63953 -0.00006 0.00008 -0.00007 0.00002 2.63954 R21 1.84488 -0.00007 0.00002 -0.00011 -0.00003 1.84484 R22 14.41620 -0.00002 0.44983 0.01242 0.46218 14.87838 R23 1.91712 -0.00001 -0.00003 0.00000 -0.00003 1.91709 R24 1.91970 -0.00001 -0.00004 0.00001 -0.00003 1.91967 R25 1.91561 -0.00001 0.00004 -0.00001 0.00003 1.91564 R26 1.91189 -0.00000 0.00004 -0.00000 0.00004 1.91192 R27 2.92174 0.00001 -0.00008 0.00007 -0.00001 2.92173 R28 2.90381 -0.00000 -0.00005 0.00001 -0.00004 2.90377 R29 2.07022 -0.00000 -0.00001 -0.00001 -0.00001 2.07020 R30 2.07186 0.00000 0.00001 0.00000 0.00001 2.07187 R31 2.89347 -0.00005 -0.00009 -0.00008 -0.00016 2.89331 R32 2.75532 0.00001 0.00006 -0.00001 0.00005 2.75537 R33 2.07313 -0.00000 0.00003 -0.00000 0.00003 2.07315 R34 2.85563 0.00000 0.00001 0.00001 0.00003 2.85565 R35 2.06683 0.00000 0.00000 0.00000 0.00001 2.06684 R36 2.07193 -0.00000 -0.00001 -0.00001 -0.00002 2.07190 R37 2.28968 -0.00001 -0.00002 -0.00001 -0.00003 2.28965 R38 2.55954 0.00009 0.00022 0.00006 0.00028 2.55982 R39 1.92513 0.00000 0.00001 0.00001 0.00002 1.92515 R40 1.92851 0.00000 -0.00001 0.00001 0.00001 1.92851 R41 2.28845 -0.00002 -0.00003 0.00000 -0.00003 2.28842 R42 2.57110 -0.00001 0.00011 -0.00003 0.00008 2.57118 R43 1.84505 -0.00003 -0.00001 -0.00002 -0.00003 1.84502 R44 14.32586 0.00005 0.43362 0.01235 0.44604 14.77190 R45 1.84371 -0.00000 -0.00006 0.00009 -0.00001 1.84370 A1 1.96854 0.00000 0.00010 0.00000 0.00011 1.96865 A2 1.91637 -0.00000 -0.00005 -0.00003 -0.00007 1.91630 A3 1.91568 0.00000 -0.00003 0.00003 -0.00000 1.91568 A4 1.89378 0.00000 -0.00003 0.00000 -0.00003 1.89375 A5 1.90555 -0.00000 -0.00001 -0.00002 -0.00003 1.90552 A6 1.86066 0.00000 0.00001 0.00001 0.00003 1.86069 A7 1.97095 0.00000 -0.00015 -0.00000 -0.00015 1.97080 A8 1.92431 0.00000 0.00002 0.00002 0.00004 1.92435 A9 1.92027 -0.00000 0.00006 -0.00001 0.00004 1.92031 A10 1.89649 -0.00000 0.00009 -0.00004 0.00005 1.89654 A11 1.88761 0.00000 -0.00000 0.00000 -0.00000 1.88760 A12 1.86052 0.00000 -0.00001 0.00004 0.00003 1.86055 A13 1.92263 0.00000 -0.00001 0.00001 0.00000 1.92263 A14 1.89921 -0.00000 -0.00002 0.00003 0.00001 1.89921 A15 1.89786 0.00000 -0.00003 -0.00002 -0.00006 1.89780 A16 1.93195 0.00001 -0.00000 0.00013 0.00013 1.93207 A17 1.95906 -0.00001 0.00012 -0.00015 -0.00003 1.95902 A18 1.85091 -0.00000 -0.00006 0.00000 -0.00005 1.85086 A19 1.90960 0.00001 0.00027 -0.00003 0.00024 1.90984 A20 1.93434 -0.00000 -0.00005 -0.00001 -0.00006 1.93428 A21 1.88517 -0.00000 -0.00003 -0.00003 -0.00006 1.88512 A22 1.96411 -0.00000 -0.00005 0.00008 0.00003 1.96415 A23 1.87433 -0.00000 -0.00008 -0.00010 -0.00018 1.87415 A24 1.89362 0.00000 -0.00006 0.00008 0.00002 1.89363 A25 2.08229 -0.00002 0.00015 -0.00012 0.00002 2.08231 A26 2.18400 0.00002 0.00003 0.00010 0.00013 2.18413 A27 1.96231 -0.00002 -0.00011 -0.00009 -0.00019 1.96212 A28 2.13672 -0.00000 0.00008 -0.00001 0.00007 2.13679 A29 1.91034 -0.00001 -0.00005 -0.00002 -0.00008 1.91026 A30 1.88931 -0.00000 -0.00004 -0.00002 -0.00006 1.88925 A31 1.83299 -0.00000 -0.00002 -0.00002 -0.00004 1.83294 A32 2.09427 -0.00001 0.00000 -0.00003 -0.00003 2.09425 A33 2.23065 -0.00001 -0.00002 -0.00002 -0.00004 2.23061 A34 1.95826 0.00002 0.00002 0.00004 0.00006 1.95832 A35 1.85259 -0.00002 0.00018 -0.00016 0.00011 1.85270 A36 2.23701 -0.00005 -0.01291 -0.00063 -0.01356 2.22345 A37 0.39571 -0.00003 -0.01166 -0.00033 -0.01198 0.38373 A38 1.91747 0.00000 0.00011 -0.00000 0.00011 1.91757 A39 1.97823 0.00001 0.00020 0.00003 0.00022 1.97845 A40 1.94052 0.00001 0.00017 0.00002 0.00020 1.94072 A41 1.99262 -0.00001 -0.00013 -0.00012 -0.00025 1.99237 A42 2.00261 -0.00000 -0.00014 -0.00008 -0.00022 2.00239 A43 1.95700 -0.00000 -0.00021 -0.00006 -0.00027 1.95672 A44 1.94638 0.00001 0.00002 0.00005 0.00007 1.94645 A45 1.90396 -0.00000 -0.00011 -0.00002 -0.00013 1.90383 A46 1.90070 -0.00000 0.00013 0.00001 0.00015 1.90085 A47 1.92689 -0.00001 -0.00001 -0.00005 -0.00005 1.92683 A48 1.91259 -0.00000 0.00001 0.00001 0.00002 1.91260 A49 1.87162 0.00000 -0.00005 0.00000 -0.00005 1.87157 A50 1.90639 -0.00000 0.00024 -0.00011 0.00013 1.90652 A51 1.92946 0.00001 0.00009 0.00003 0.00011 1.92957 A52 1.88901 -0.00000 -0.00011 -0.00001 -0.00012 1.88889 A53 1.96647 -0.00000 0.00003 -0.00003 -0.00000 1.96647 A54 1.87510 0.00000 -0.00009 0.00003 -0.00007 1.87504 A55 1.89508 0.00000 -0.00017 0.00010 -0.00006 1.89502 A56 1.98644 -0.00002 0.00000 -0.00010 -0.00010 1.98634 A57 1.93920 0.00000 -0.00006 -0.00001 -0.00007 1.93913 A58 1.89122 0.00000 0.00013 0.00001 0.00014 1.89137 A59 1.86747 0.00001 -0.00009 0.00001 -0.00008 1.86739 A60 1.89508 0.00001 0.00011 0.00016 0.00027 1.89535 A61 1.88141 -0.00000 -0.00010 -0.00006 -0.00016 1.88125 A62 2.17951 0.00002 0.00011 0.00006 0.00016 2.17967 A63 1.95909 -0.00002 -0.00001 -0.00011 -0.00012 1.95897 A64 2.14443 0.00000 -0.00009 0.00005 -0.00004 2.14439 A65 1.91327 -0.00000 -0.00010 0.00002 -0.00009 1.91319 A66 1.89040 -0.00000 0.00001 0.00001 0.00002 1.89042 A67 1.83550 -0.00000 -0.00013 -0.00001 -0.00014 1.83536 A68 2.19771 0.00001 -0.00007 0.00002 -0.00005 2.19766 A69 1.95569 0.00001 0.00003 0.00006 0.00009 1.95579 A70 2.12968 -0.00002 0.00005 -0.00009 -0.00004 2.12964 A71 1.85824 -0.00001 -0.00010 -0.00003 -0.00013 1.85812 A72 2.32528 -0.00008 0.00361 -0.00062 0.00260 2.32788 A73 1.84485 -0.00005 0.00015 -0.00046 0.00000 1.84486 A74 0.49516 -0.00003 0.00686 0.00000 0.00709 0.50226 A75 2.75438 0.00003 0.01372 0.00044 0.01395 2.76833 A76 2.63002 0.00003 -0.00889 0.00002 -0.00891 2.62112 D1 3.09308 0.00000 -0.00053 0.00029 -0.00024 3.09284 D2 -1.06495 -0.00000 -0.00050 0.00025 -0.00026 -1.06521 D3 0.98225 0.00000 -0.00047 0.00030 -0.00016 0.98208 D4 -1.07577 0.00000 -0.00054 0.00028 -0.00026 -1.07603 D5 1.04938 -0.00000 -0.00051 0.00023 -0.00027 1.04911 D6 3.09658 0.00000 -0.00047 0.00029 -0.00018 3.09640 D7 0.96417 0.00000 -0.00057 0.00030 -0.00027 0.96390 D8 3.08932 -0.00000 -0.00054 0.00025 -0.00029 3.08904 D9 -1.14666 0.00000 -0.00050 0.00031 -0.00020 -1.14686 D10 3.14010 -0.00001 -0.00020 -0.00052 -0.00072 3.13938 D11 -1.02222 0.00000 -0.00023 -0.00033 -0.00056 -1.02277 D12 0.98646 -0.00000 -0.00032 -0.00032 -0.00064 0.98582 D13 1.01297 -0.00001 -0.00019 -0.00049 -0.00068 1.01229 D14 3.13384 0.00000 -0.00021 -0.00030 -0.00051 3.13333 D15 -1.14066 0.00000 -0.00031 -0.00029 -0.00060 -1.14127 D16 -1.00848 -0.00001 -0.00018 -0.00049 -0.00067 -1.00915 D17 1.11239 0.00000 -0.00021 -0.00030 -0.00051 1.11188 D18 3.12107 0.00000 -0.00030 -0.00030 -0.00060 3.12047 D19 2.99774 -0.00000 -0.00085 -0.00049 -0.00135 2.99640 D20 -1.10956 -0.00000 -0.00076 -0.00042 -0.00118 -1.11073 D21 0.96261 0.00000 -0.00088 -0.00034 -0.00123 0.96138 D22 0.85699 -0.00000 -0.00084 -0.00049 -0.00133 0.85566 D23 3.03287 -0.00000 -0.00075 -0.00041 -0.00116 3.03171 D24 -1.17815 0.00000 -0.00088 -0.00034 -0.00121 -1.17936 D25 -1.15615 -0.00000 -0.00088 -0.00051 -0.00139 -1.15754 D26 1.01974 -0.00000 -0.00079 -0.00044 -0.00122 1.01852 D27 3.09191 0.00000 -0.00091 -0.00036 -0.00127 3.09063 D28 -2.88106 -0.00002 0.00088 -0.00118 -0.00030 -2.88137 D29 1.30085 -0.00003 0.00092 -0.00131 -0.00040 1.30045 D30 -0.76354 -0.00002 0.00091 -0.00131 -0.00040 -0.76393 D31 1.85555 0.00001 0.00073 -0.00012 0.00061 1.85616 D32 -1.26794 0.00001 0.00049 -0.00002 0.00047 -1.26747 D33 -0.30290 0.00001 0.00063 -0.00013 0.00050 -0.30240 D34 2.85679 0.00001 0.00039 -0.00004 0.00035 2.85715 D35 -2.38565 0.00000 0.00079 -0.00022 0.00057 -2.38508 D36 0.77404 0.00001 0.00056 -0.00012 0.00043 0.77447 D37 2.99843 -0.00000 -0.00097 -0.00016 -0.00113 2.99730 D38 -1.29597 -0.00000 -0.00105 -0.00020 -0.00125 -1.29722 D39 -1.14012 0.00000 -0.00069 -0.00015 -0.00084 -1.14096 D40 0.84866 -0.00000 -0.00077 -0.00019 -0.00096 0.84770 D41 0.93138 0.00000 -0.00087 -0.00017 -0.00103 0.93034 D42 2.92016 -0.00000 -0.00095 -0.00021 -0.00116 2.91900 D43 3.01507 0.00001 -0.00025 0.00031 0.00006 3.01513 D44 -0.13026 0.00001 -0.00026 0.00024 -0.00003 -0.13029 D45 3.11176 -0.00001 0.00096 -0.00059 0.00077 3.11252 D46 -3.06471 -0.00001 0.00646 0.00001 0.00607 -3.05864 D47 -0.01230 -0.00001 0.00073 -0.00050 0.00063 -0.01167 D48 0.09442 -0.00001 0.00623 0.00010 0.00593 0.10035 D49 0.14964 -0.00001 -0.00006 -0.00032 -0.00038 0.14926 D50 2.33229 0.00000 0.00040 -0.00028 0.00012 2.33242 D51 -2.98876 -0.00001 -0.00005 -0.00026 -0.00031 -2.98907 D52 -0.80611 0.00001 0.00041 -0.00021 0.00020 -0.80591 D53 2.53412 0.00001 -0.00031 0.00018 -0.00013 2.53399 D54 0.24066 0.00002 0.00027 0.00047 0.00074 0.24140 D55 -0.61097 0.00000 -0.00032 0.00011 -0.00021 -0.61119 D56 -2.90444 0.00002 0.00026 0.00040 0.00066 -2.90377 D57 2.98278 -0.00002 -0.01679 -0.00198 -0.01909 2.96368 D58 0.06018 -0.00000 0.00167 -0.00045 0.00143 0.06161 D59 -0.63745 -0.00001 -0.02472 0.00117 -0.02358 -0.66103 D60 -0.36879 0.00001 -0.00431 0.00295 -0.00134 -0.37013 D61 -3.04434 0.00000 0.00008 0.00024 0.00032 -3.04402 D62 1.06556 0.00000 -0.00018 0.00034 0.00016 1.06572 D63 -1.00790 0.00000 0.00004 0.00020 0.00024 -1.00765 D64 -0.91141 -0.00000 0.00001 0.00019 0.00021 -0.91120 D65 -3.08470 0.00000 -0.00024 0.00029 0.00005 -3.08465 D66 1.12504 -0.00000 -0.00003 0.00016 0.00013 1.12516 D67 1.12606 -0.00000 -0.00003 0.00019 0.00016 1.12622 D68 -1.04723 0.00000 -0.00029 0.00029 -0.00001 -1.04723 D69 -3.12068 -0.00000 -0.00007 0.00015 0.00008 -3.12060 D70 -3.07233 -0.00001 -0.00189 -0.00032 -0.00221 -3.07453 D71 1.10149 -0.00000 -0.00173 -0.00024 -0.00197 1.09951 D72 -0.96235 -0.00000 -0.00165 -0.00017 -0.00183 -0.96418 D73 1.09118 -0.00000 -0.00176 -0.00029 -0.00205 1.08914 D74 -1.01819 -0.00000 -0.00160 -0.00021 -0.00182 -1.02000 D75 -3.08202 0.00000 -0.00153 -0.00014 -0.00167 -3.08369 D76 -0.96649 -0.00000 -0.00170 -0.00027 -0.00196 -0.96845 D77 -3.07586 0.00000 -0.00154 -0.00019 -0.00173 -3.07759 D78 1.14349 0.00000 -0.00147 -0.00012 -0.00159 1.14190 D79 -1.87443 0.00000 -0.00184 0.00107 -0.00077 -1.87520 D80 1.24840 0.00000 -0.00168 0.00114 -0.00054 1.24786 D81 0.27704 0.00001 -0.00154 0.00100 -0.00054 0.27650 D82 -2.88332 0.00001 -0.00138 0.00107 -0.00031 -2.88363 D83 2.36351 0.00001 -0.00179 0.00113 -0.00066 2.36285 D84 -0.79685 0.00001 -0.00163 0.00120 -0.00043 -0.79728 D85 -2.94480 -0.00000 -0.00110 0.00016 -0.00094 -2.94574 D86 1.34452 -0.00000 -0.00089 0.00016 -0.00074 1.34379 D87 1.19982 0.00000 -0.00149 0.00031 -0.00118 1.19864 D88 -0.79404 0.00000 -0.00128 0.00030 -0.00098 -0.79502 D89 -0.87504 -0.00000 -0.00128 0.00022 -0.00105 -0.87609 D90 -2.86890 0.00000 -0.00107 0.00022 -0.00085 -2.86975 D91 -2.24357 0.00000 -0.00042 0.00016 -0.00026 -2.24383 D92 0.91304 0.00001 -0.00083 0.00068 -0.00015 0.91289 D93 -0.09454 -0.00000 -0.00056 0.00008 -0.00047 -0.09501 D94 3.06208 0.00000 -0.00097 0.00060 -0.00037 3.06171 D95 1.93179 0.00001 -0.00067 0.00010 -0.00057 1.93123 D96 -1.19478 0.00001 -0.00108 0.00062 -0.00046 -1.19524 D97 -3.10810 0.00000 -0.00034 0.00006 -0.00028 -3.10837 D98 0.01517 0.00000 -0.00018 0.00013 -0.00005 0.01512 D99 2.98920 -0.00001 -0.01908 -0.00133 -0.02067 2.96853 D100 3.12965 -0.00002 0.00065 -0.00060 0.00031 3.12997 D101 -0.13805 -0.00001 -0.01947 -0.00084 -0.02057 -0.15861 D102 0.00241 -0.00002 0.00026 -0.00010 0.00042 0.00282 D103 -0.10385 0.00002 0.02983 0.00462 0.03436 -0.06949 D104 -0.39142 0.00001 -0.00843 0.00304 -0.00531 -0.39673 D105 -2.88758 0.00002 0.02562 0.00092 0.02626 -2.86131 D106 0.03767 -0.00000 -0.00243 -0.00035 -0.00253 0.03514 Item Value Threshold Converged? Maximum Force 0.000086 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.299321 0.010000 NO RMS Displacement 0.101947 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531479 0.000000 3 C 1.532052 2.551610 0.000000 4 C 2.565433 1.546435 3.934511 0.000000 5 N 2.447549 3.820744 1.452443 5.012543 0.000000 6 C 3.890047 2.511384 5.060674 1.530211 6.297315 7 N 3.037124 2.474544 4.421036 1.458727 5.298977 8 C 3.634873 4.887430 2.359586 6.184769 1.279891 9 O 4.777845 3.383056 5.890668 2.438759 7.152249 10 O 4.359132 3.028397 5.394287 2.401267 6.642689 11 N 4.736550 6.112984 3.656884 7.293453 2.323012 12 N 4.348073 5.302997 2.855861 6.755447 2.404326 13 C 15.776212 14.331983 16.491356 13.759067 17.856530 14 C 17.164824 15.704872 17.835650 15.170202 19.218028 15 C 15.242849 13.840704 15.875462 13.380021 17.218150 16 C 17.827274 16.346363 18.573483 15.711787 19.963904 17 N 17.151429 15.680532 17.715664 15.269054 19.119189 18 C 13.884800 12.509964 14.551695 12.028725 15.870848 19 O 18.053812 16.549527 18.785201 15.925132 20.196026 20 O 18.265856 16.808984 19.089691 16.082285 20.452375 21 O 13.699642 12.391762 14.371956 11.915380 15.639495 22 O 12.955423 11.533390 13.645025 11.030065 14.998044 23 H 1.098422 2.165960 2.149857 2.824444 2.666265 24 H 1.093980 2.162193 2.155264 2.771975 2.673507 25 H 2.171027 1.097353 2.814473 2.163737 4.143951 26 H 2.170491 1.100564 2.775207 2.159430 4.118821 27 H 2.158268 2.776065 1.104319 4.201017 2.112584 28 H 2.160518 2.759858 1.108774 4.219456 2.134999 29 H 2.748441 2.155029 4.196672 1.097093 5.095204 30 H 3.905879 3.357698 5.355276 2.038742 6.157635 31 H 3.536101 2.773347 4.723890 2.025241 5.703552 32 H 5.259272 3.852875 6.225662 3.228751 7.524655 33 H 4.651477 6.129050 3.844729 7.150572 2.396158 34 H 5.529519 6.859613 4.340343 8.093902 3.082133 35 H 5.171786 6.123488 3.730422 7.563764 3.186530 36 H 4.007692 4.712246 2.510324 6.223280 2.616510 37 H 15.930345 14.505708 16.727219 13.834392 18.067401 38 H 15.118778 13.647374 15.841711 13.065853 17.227094 39 H 17.830193 16.395934 18.493851 15.869060 19.856284 40 H 15.957048 14.590437 16.583983 14.133717 17.898513 41 H 15.268569 13.856773 15.810013 13.502291 17.171365 42 H 18.123475 16.652615 18.661142 16.263123 20.067162 43 H 16.835697 15.342624 17.405280 14.922866 18.825973 44 H 18.711852 17.245890 19.571831 16.470094 20.938001 45 H 12.113948 10.715317 12.830735 10.195397 14.163649 6 7 8 9 10 6 C 0.000000 7 N 2.486067 0.000000 8 C 7.385163 6.543447 0.000000 9 O 1.212486 2.831332 8.244053 0.000000 10 O 1.356765 3.664363 7.624907 2.252839 0.000000 11 N 8.581290 7.553510 1.401685 9.467418 8.819992 12 N 7.759072 7.260320 1.396785 8.575020 7.892528 13 C 12.274207 14.611643 18.591977 11.897626 11.518667 14 C 13.672583 16.002393 19.927540 13.250519 12.947940 15 C 11.937787 14.354166 17.882839 11.694432 11.055542 16 C 14.197979 16.433078 20.735371 13.676572 13.580604 17 N 13.770172 16.120999 19.768319 13.331750 13.061992 18 C 10.615809 13.039940 16.553786 10.449102 9.681250 19 O 14.398674 16.576407 20.975177 13.791386 13.874323 20 O 14.588159 16.787652 21.263087 14.095437 13.954026 21 O 10.571545 12.994442 16.303201 10.535357 9.537157 22 O 9.573609 11.979132 15.720480 9.313221 8.733240 23 H 4.166571 3.446412 3.800118 5.201843 4.414480 24 H 4.220193 2.675691 3.939081 4.944901 4.946671 25 H 2.643331 3.405256 5.040839 3.632611 2.647596 26 H 2.777688 2.693432 5.104173 3.300902 3.497660 27 H 5.193581 4.520806 2.791839 5.836154 5.676765 28 H 5.126000 5.007046 2.624498 6.031589 5.191018 29 H 2.132637 2.084935 6.267030 3.181423 2.536654 30 H 2.734084 1.019103 7.421126 2.934009 3.870827 31 H 2.591554 1.020543 6.897820 2.538309 3.910340 32 H 1.879046 4.349288 8.474666 2.280189 0.976249 33 H 8.533499 7.269734 1.990089 9.412874 8.855515 34 H 9.358219 8.291600 2.031183 10.187071 9.639221 35 H 8.538808 8.148160 2.034067 9.404891 8.556896 36 H 7.085330 6.847725 2.038867 7.878345 7.162847 37 H 12.365422 14.657675 18.848099 12.001545 11.611734 38 H 11.559703 13.862729 17.985465 11.108542 10.885422 39 H 14.391472 16.748937 20.544723 14.032994 13.600129 40 H 12.722731 15.147841 18.540997 12.544325 11.779706 41 H 12.058644 14.495853 17.783918 11.803392 11.187143 42 H 14.764738 17.113353 20.696191 14.318148 14.059448 43 H 13.410417 15.711736 19.495669 12.897102 12.786536 44 H 14.973029 17.104445 21.781138 14.420417 14.409692 45 H 8.763799 11.179485 14.898811 8.574248 7.873301 11 12 13 14 15 11 N 0.000000 12 N 2.322815 0.000000 13 C 19.869332 18.384294 0.000000 14 C 21.222480 19.666679 1.546114 0.000000 15 C 19.139252 17.619436 1.536609 2.548504 0.000000 16 C 22.039297 20.532611 2.508866 1.531072 3.883390 17 N 21.088242 19.414342 2.469736 1.458077 2.982050 18 C 17.788338 16.341156 2.553330 3.913228 1.511147 19 O 22.303117 20.756535 3.385287 2.436030 4.761044 20 O 22.537904 21.131143 3.009968 2.397727 4.362602 21 O 17.489616 16.118374 3.568351 4.877672 2.428369 22 O 16.988301 15.525078 2.894999 4.318726 2.383095 23 H 4.718476 4.641421 15.857249 17.283986 15.279539 24 H 4.888099 4.828009 16.387510 17.775245 15.934529 25 H 6.304672 5.257976 13.734678 15.107115 13.150703 26 H 6.398912 5.363002 14.356566 15.676509 13.914386 27 H 4.120694 2.995320 16.530014 17.828759 15.960663 28 H 3.951376 2.707434 15.969285 17.303502 15.271237 29 H 7.259521 6.947516 13.909078 15.362785 13.484929 30 H 8.363031 8.198887 14.441413 15.849653 14.253527 31 H 7.979656 7.493044 14.430026 15.773853 14.229416 32 H 9.704820 8.654077 10.584824 12.003668 10.156969 33 H 1.014478 3.192839 20.113776 21.494550 19.431170 34 H 1.015847 2.512241 20.599387 21.926165 19.866241 35 H 2.460738 1.013713 18.841404 20.117611 18.010181 36 H 3.219915 1.011746 17.440793 18.706985 16.675903 37 H 20.099947 18.715305 1.095504 2.167494 2.175963 38 H 19.284471 17.785380 1.096386 2.165938 2.166248 39 H 21.818269 20.278264 2.157546 1.097066 2.748800 40 H 19.769078 18.276648 2.183496 2.831159 1.093723 41 H 19.061698 17.440166 2.150587 2.728414 1.096405 42 H 22.019319 20.311925 3.351346 2.039916 3.834138 43 H 20.835211 19.146939 2.791591 2.025474 3.510454 44 H 23.061351 21.678534 3.837925 3.228771 5.263068 45 H 16.147928 14.742735 3.794027 5.259397 3.206235 16 17 18 19 20 16 C 0.000000 17 N 2.488181 0.000000 18 C 5.061852 4.353360 0.000000 19 O 1.211629 2.826160 5.887238 0.000000 20 O 1.354596 3.665300 5.407588 2.254831 0.000000 21 O 6.034699 5.396642 1.210978 6.950980 6.206059 22 O 5.258455 4.607910 1.360608 5.863006 5.741003 23 H 17.973458 17.337800 13.875850 18.268350 18.348436 24 H 18.364639 17.785775 14.586562 18.551266 18.785863 25 H 15.830554 15.059156 11.809277 16.081171 16.308819 26 H 16.287832 15.574858 12.647472 16.414765 16.819856 27 H 18.536716 17.642493 14.690540 18.680166 19.112433 28 H 18.114288 17.154782 13.949943 18.364396 18.648275 29 H 15.929660 15.538673 12.081447 16.217643 16.225902 30 H 16.214142 16.053260 12.934587 16.369712 16.497879 31 H 16.166208 15.833973 12.973884 16.239074 16.577852 32 H 12.623483 12.113299 8.807122 12.904397 13.016269 33 H 22.264150 21.417428 18.056422 22.529758 22.718510 34 H 22.749017 21.742001 18.541116 22.983323 23.286399 35 H 21.037568 19.852056 16.731806 21.296383 21.636215 36 H 19.579802 18.433369 15.416904 19.795693 20.199650 37 H 2.670017 3.405316 2.836154 3.674992 2.649575 38 H 2.768390 2.710776 2.771474 3.304532 3.458385 39 H 2.134032 2.085356 4.183719 3.174995 2.542095 40 H 4.195169 3.403480 2.108529 5.215787 4.465576 41 H 4.170499 2.579098 2.131278 4.870532 4.917454 42 H 2.764788 1.018746 5.270398 2.966650 3.900246 43 H 2.574696 1.020526 4.694649 2.507521 3.892446 44 H 1.880891 4.355188 6.244129 2.290267 0.976343 45 H 6.160776 5.580089 1.876613 6.771155 6.551397 21 22 23 24 25 21 O 0.000000 22 O 2.250538 0.000000 23 H 13.599536 13.019680 0.000000 24 H 14.439652 13.611213 1.757927 0.000000 25 H 11.645171 10.891188 2.506297 3.072614 0.000000 26 H 12.628566 11.602877 3.077750 2.538427 1.762258 27 H 14.598063 13.722318 3.059204 2.501046 3.147981 28 H 13.733051 13.100548 2.505971 3.064509 2.568592 29 H 11.864996 11.165337 2.558866 3.025590 2.518928 30 H 12.882029 11.880972 4.125711 3.520662 4.176575 31 H 13.021522 11.849043 4.163821 3.162720 3.697109 32 H 8.726525 7.816953 5.374240 5.826960 3.441108 33 H 17.750737 17.239846 4.554587 4.621411 6.451308 34 H 18.271121 17.725674 5.628226 5.622420 7.068425 35 H 16.460673 15.976554 5.322026 5.708745 5.966885 36 H 15.221480 14.591641 4.395888 4.634617 4.549281 37 H 3.622761 3.255639 15.959164 16.514426 13.937338 38 H 3.917934 2.562335 15.256715 15.692771 13.097111 39 H 4.949050 4.880789 17.899239 18.472640 15.758920 40 H 2.543830 3.285984 15.937787 16.676664 13.865902 41 H 3.061265 2.708124 15.359972 15.983450 13.142311 42 H 6.250808 5.608247 18.319506 18.763086 16.024393 43 H 5.834199 4.653153 17.077338 17.429727 14.770325 44 H 7.063771 6.453617 18.816759 19.186407 16.796183 45 H 2.268417 0.975643 12.138466 12.780369 10.061933 26 27 28 29 30 26 H 0.000000 27 H 2.543473 0.000000 28 H 3.062619 1.767997 0.000000 29 H 3.054149 4.711066 4.411966 0.000000 30 H 3.656032 5.520305 5.916040 2.327423 0.000000 31 H 2.577052 4.584856 5.314456 2.917216 1.618377 32 H 4.141865 6.415967 5.977314 3.453756 4.473973 33 H 6.477184 4.371481 4.335043 7.054014 8.009051 34 H 7.023540 4.599023 4.638899 8.140264 9.132007 35 H 6.255064 3.973690 3.415767 7.672697 9.064926 36 H 4.711598 2.551365 2.099231 6.488334 7.807402 37 H 14.588916 16.814717 16.235198 13.921720 14.416472 38 H 13.615319 15.829951 15.362688 13.279743 13.699752 39 H 16.417240 18.532053 17.925021 16.006625 16.590626 40 H 14.717858 16.718170 15.945862 14.176761 15.036398 41 H 13.867347 15.842243 15.176927 13.671116 14.466261 42 H 16.530073 18.572810 18.088481 16.542581 17.053781 43 H 15.178111 17.279251 16.887905 15.252717 15.647464 44 H 17.231981 19.570797 19.174557 16.635503 16.780955 45 H 10.840871 12.953992 12.286219 10.284503 11.078023 31 32 33 34 35 31 H 0.000000 32 H 4.436683 0.000000 33 H 7.757011 9.775466 0.000000 34 H 8.636909 10.499247 1.675199 0.000000 35 H 8.426320 9.311435 3.449140 2.526054 0.000000 36 H 7.022161 7.870140 4.001545 3.507097 1.680287 37 H 14.522561 10.694426 20.296858 20.864695 19.182568 38 H 13.627928 9.931328 19.519127 19.998181 18.284325 39 H 16.566981 12.674996 22.098619 22.536073 20.691080 40 H 15.072838 10.910720 20.066146 20.510540 18.626067 41 H 14.323671 10.284618 19.402943 19.748528 17.817131 42 H 16.812449 13.111696 22.365512 22.659821 20.737320 43 H 15.370039 11.824550 21.154586 21.470807 19.624524 44 H 16.866993 13.468951 23.216360 23.808494 22.215580 45 H 11.101088 6.977629 16.381787 16.905897 15.191168 36 37 38 39 40 36 H 0.000000 37 H 17.794166 0.000000 38 H 16.837233 1.764612 0.000000 39 H 19.324586 2.505658 3.059541 0.000000 40 H 17.344422 2.519006 3.080949 2.584782 0.000000 41 H 16.476840 3.065259 2.513254 3.019997 1.769464 42 H 19.325606 4.176866 3.679406 2.312016 4.057988 43 H 18.162128 3.727155 2.624864 2.913832 4.145777 44 H 20.751335 3.453421 4.104696 3.459239 5.425633 45 H 13.825682 4.000665 3.471042 5.773640 3.974295 41 42 43 44 45 41 H 0.000000 42 H 3.406953 0.000000 43 H 3.083750 1.619575 0.000000 44 H 5.791973 4.516212 4.419912 0.000000 45 H 3.560047 6.577079 5.617516 7.241607 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.445178 0.603569 -0.277280 2 6 0 5.981575 0.765230 0.143625 3 6 0 8.170362 -0.495005 0.506576 4 6 0 5.265894 1.918865 -0.596907 5 7 0 9.548668 -0.601187 0.060941 6 6 0 3.770239 1.879221 -0.275980 7 7 0 5.874531 3.203010 -0.267640 8 6 0 10.232546 -1.634799 0.380433 9 8 0 3.192659 2.654574 0.455697 10 8 0 3.136321 0.848818 -0.890170 11 7 0 11.509575 -1.826029 -0.164866 12 7 0 9.871168 -2.664657 1.252102 13 6 0 -8.303287 -0.330940 -0.239612 14 6 0 -9.665149 -0.547458 0.459615 15 6 0 -7.624559 -1.667338 -0.578042 16 6 0 -10.357004 0.805547 0.646420 17 7 0 -9.487161 -1.265840 1.715894 18 6 0 -6.247034 -1.516519 -1.180739 19 8 0 -10.482572 1.379201 1.706230 20 8 0 -10.805012 1.318321 -0.524597 21 8 0 -5.859396 -2.033077 -2.205128 22 8 0 -5.441088 -0.725421 -0.421879 23 1 0 7.500015 0.362323 -1.347477 24 1 0 7.975529 1.550884 -0.142689 25 1 0 5.428916 -0.165167 -0.038345 26 1 0 5.919810 0.961335 1.224814 27 1 0 8.125738 -0.253053 1.583139 28 1 0 7.614808 -1.446569 0.383021 29 1 0 5.374318 1.748597 -1.675270 30 1 0 5.481541 3.928212 -0.866148 31 1 0 5.590061 3.458167 0.678658 32 1 0 2.204100 0.894071 -0.603852 33 1 0 11.794783 -0.996320 -0.674184 34 1 0 12.206507 -2.091177 0.525009 35 1 0 10.216022 -3.578335 0.980289 36 1 0 8.890156 -2.685746 1.498681 37 1 0 -8.457587 0.260056 -1.149032 38 1 0 -7.653394 0.254219 0.421667 39 1 0 -10.298241 -1.151756 -0.201877 40 1 0 -8.223093 -2.244108 -1.288903 41 1 0 -7.540505 -2.255283 0.343566 42 1 0 -10.394348 -1.563599 2.071131 43 1 0 -9.129912 -0.610715 2.412067 44 1 0 -11.199597 2.186116 -0.313693 45 1 0 -4.582976 -0.700798 -0.885469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4415319 0.0239188 0.0232764 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1491.8273313163 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14272701 A.U. after 9 cycles Convg = 0.7885D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000088445 RMS 0.000011953 Step number 40 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 6.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00053 0.00134 0.00183 0.00227 Eigenvalues --- 0.00236 0.00241 0.00273 0.00352 0.00368 Eigenvalues --- 0.00581 0.00613 0.01097 0.01497 0.01652 Eigenvalues --- 0.02038 0.02768 0.02853 0.02883 0.03001 Eigenvalues --- 0.03259 0.03416 0.03524 0.03594 0.03716 Eigenvalues --- 0.03791 0.03822 0.03971 0.04180 0.04327 Eigenvalues --- 0.04565 0.04614 0.04637 0.04670 0.04741 Eigenvalues --- 0.04760 0.04838 0.05027 0.05327 0.05441 Eigenvalues --- 0.05758 0.05992 0.06117 0.06579 0.06640 Eigenvalues --- 0.08090 0.08302 0.08326 0.09775 0.11462 Eigenvalues --- 0.12037 0.12211 0.12249 0.13061 0.13141 Eigenvalues --- 0.13310 0.14104 0.15756 0.15878 0.15936 Eigenvalues --- 0.15981 0.16012 0.16040 0.16064 0.16122 Eigenvalues --- 0.16442 0.16756 0.17324 0.17778 0.18232 Eigenvalues --- 0.19053 0.19562 0.21667 0.21925 0.22098 Eigenvalues --- 0.22249 0.23152 0.24257 0.24731 0.24934 Eigenvalues --- 0.25009 0.25278 0.25617 0.26251 0.27185 Eigenvalues --- 0.27358 0.27433 0.27575 0.27838 0.28112 Eigenvalues --- 0.29511 0.33744 0.34243 0.34272 0.34296 Eigenvalues --- 0.34311 0.34368 0.34390 0.34397 0.34418 Eigenvalues --- 0.34423 0.34449 0.34504 0.34798 0.35707 Eigenvalues --- 0.36639 0.37616 0.37954 0.43989 0.43993 Eigenvalues --- 0.44014 0.44216 0.46501 0.48418 0.52736 Eigenvalues --- 0.58738 0.60932 0.61164 0.61839 0.63333 Eigenvalues --- 0.67122 0.75074 0.76782 0.78535 0.88379 Eigenvalues --- 0.90949 0.93905 0.94542 1.003551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.492 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.40399 -0.05689 -0.40394 -0.03106 0.06813 DIIS coeff's: 0.01977 Cosine: 0.647 > 0.500 Length: 15.016 GDIIS step was calculated using 6 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.04601599 RMS(Int)= 0.00874876 Iteration 2 RMS(Cart)= 0.02015377 RMS(Int)= 0.00002627 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00002625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002625 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89408 -0.00000 -0.00002 -0.00000 -0.00003 2.89405 R2 2.89516 -0.00000 0.00001 -0.00001 -0.00001 2.89515 R3 2.07572 -0.00000 0.00001 -0.00001 0.00000 2.07572 R4 2.06732 0.00000 0.00001 0.00001 0.00002 2.06734 R5 2.92234 0.00000 0.00001 0.00002 0.00002 2.92236 R6 2.07370 -0.00000 -0.00000 -0.00000 -0.00001 2.07369 R7 2.07976 -0.00000 -0.00000 -0.00001 -0.00001 2.07976 R8 2.74472 0.00001 -0.00007 0.00004 -0.00003 2.74469 R9 2.08686 0.00000 0.00001 0.00001 0.00002 2.08688 R10 2.09528 -0.00000 0.00003 -0.00001 0.00002 2.09530 R11 2.89168 -0.00001 -0.00006 -0.00001 -0.00006 2.89162 R12 2.75659 -0.00000 0.00006 -0.00003 0.00003 2.75662 R13 2.07321 0.00000 0.00001 -0.00000 0.00000 2.07321 R14 2.41864 0.00000 0.00001 0.00000 0.00001 2.41866 R15 2.29127 -0.00001 -0.00001 -0.00000 -0.00001 2.29125 R16 2.56391 0.00001 0.00002 0.00003 0.00005 2.56396 R17 1.92583 0.00000 0.00001 0.00000 0.00001 1.92584 R18 1.92855 0.00000 0.00001 -0.00000 0.00001 1.92855 R19 2.64880 0.00002 -0.00010 0.00004 -0.00006 2.64874 R20 2.63954 -0.00004 0.00002 -0.00007 -0.00006 2.63949 R21 1.84484 -0.00004 -0.00003 -0.00007 -0.00008 1.84476 R22 14.87838 -0.00002 0.28686 0.01133 0.29818 15.17656 R23 1.91709 -0.00001 -0.00002 -0.00001 -0.00003 1.91706 R24 1.91967 -0.00000 -0.00002 -0.00001 -0.00003 1.91964 R25 1.91564 -0.00001 0.00002 -0.00003 -0.00001 1.91563 R26 1.91192 -0.00000 0.00003 -0.00003 -0.00000 1.91192 R27 2.92173 0.00000 -0.00003 0.00001 -0.00002 2.92171 R28 2.90377 0.00000 -0.00005 0.00004 -0.00000 2.90377 R29 2.07020 0.00000 -0.00001 0.00001 0.00000 2.07021 R30 2.07187 -0.00000 0.00001 -0.00001 0.00000 2.07187 R31 2.89331 -0.00001 -0.00009 0.00001 -0.00008 2.89322 R32 2.75537 0.00000 0.00005 -0.00002 0.00003 2.75540 R33 2.07315 -0.00000 0.00002 -0.00001 0.00000 2.07316 R34 2.85565 -0.00001 0.00002 -0.00003 -0.00001 2.85564 R35 2.06684 0.00000 0.00001 -0.00000 0.00001 2.06685 R36 2.07190 -0.00001 -0.00002 -0.00000 -0.00003 2.07188 R37 2.28965 -0.00001 -0.00002 -0.00000 -0.00003 2.28962 R38 2.55982 0.00000 0.00020 -0.00002 0.00018 2.55999 R39 1.92515 0.00000 0.00001 0.00000 0.00001 1.92516 R40 1.92851 0.00000 -0.00000 0.00001 0.00001 1.92852 R41 2.28842 0.00001 -0.00003 0.00003 0.00000 2.28842 R42 2.57118 -0.00005 0.00005 -0.00004 0.00001 2.57119 R43 1.84502 -0.00002 -0.00001 -0.00002 -0.00003 1.84499 R44 14.77190 0.00005 0.27681 0.01130 0.28812 15.06002 R45 1.84370 0.00001 -0.00001 0.00007 0.00005 1.84375 A1 1.96865 -0.00000 0.00007 -0.00002 0.00005 1.96869 A2 1.91630 0.00000 -0.00004 0.00003 -0.00001 1.91629 A3 1.91568 0.00000 0.00000 0.00000 0.00000 1.91568 A4 1.89375 -0.00000 -0.00003 -0.00002 -0.00005 1.89371 A5 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90552 A6 1.86069 -0.00000 0.00000 0.00001 0.00001 1.86070 A7 1.97080 0.00000 -0.00010 0.00001 -0.00009 1.97071 A8 1.92435 -0.00000 0.00002 -0.00002 0.00001 1.92436 A9 1.92031 0.00000 0.00003 0.00001 0.00004 1.92035 A10 1.89654 -0.00000 0.00004 0.00001 0.00005 1.89659 A11 1.88760 -0.00000 -0.00000 -0.00003 -0.00004 1.88757 A12 1.86055 0.00000 0.00001 0.00001 0.00002 1.86058 A13 1.92263 0.00000 0.00000 0.00001 0.00001 1.92264 A14 1.89921 -0.00000 -0.00001 -0.00001 -0.00002 1.89919 A15 1.89780 0.00000 -0.00003 0.00003 -0.00000 1.89780 A16 1.93207 0.00000 0.00007 0.00003 0.00010 1.93217 A17 1.95902 -0.00001 0.00001 -0.00007 -0.00006 1.95896 A18 1.85086 -0.00000 -0.00004 0.00001 -0.00003 1.85083 A19 1.90984 0.00000 0.00021 -0.00005 0.00016 1.91000 A20 1.93428 -0.00000 -0.00003 -0.00003 -0.00006 1.93422 A21 1.88512 -0.00000 -0.00005 0.00002 -0.00004 1.88508 A22 1.96415 -0.00000 0.00000 0.00003 0.00003 1.96418 A23 1.87415 -0.00000 -0.00013 0.00001 -0.00012 1.87403 A24 1.89363 0.00000 -0.00002 0.00003 0.00001 1.89364 A25 2.08231 -0.00002 0.00001 -0.00012 -0.00011 2.08220 A26 2.18413 0.00001 0.00010 -0.00002 0.00007 2.18420 A27 1.96212 -0.00000 -0.00014 0.00006 -0.00008 1.96204 A28 2.13679 -0.00001 0.00005 -0.00004 0.00001 2.13680 A29 1.91026 0.00000 -0.00004 0.00004 0.00000 1.91026 A30 1.88925 -0.00000 -0.00002 -0.00002 -0.00004 1.88921 A31 1.83294 -0.00000 -0.00005 0.00005 0.00000 1.83295 A32 2.09425 -0.00000 -0.00001 0.00000 -0.00001 2.09424 A33 2.23061 -0.00001 -0.00004 -0.00003 -0.00007 2.23054 A34 1.95832 0.00001 0.00005 0.00003 0.00008 1.95840 A35 1.85270 -0.00001 0.00001 -0.00003 0.00001 1.85271 A36 2.22345 -0.00004 -0.00849 -0.00049 -0.00898 2.21446 A37 0.38373 -0.00002 -0.00746 -0.00031 -0.00776 0.37597 A38 1.91757 -0.00000 0.00016 -0.00008 0.00008 1.91766 A39 1.97845 -0.00000 0.00028 -0.00011 0.00017 1.97862 A40 1.94072 0.00000 0.00025 -0.00008 0.00017 1.94089 A41 1.99237 0.00000 -0.00007 0.00011 0.00004 1.99242 A42 2.00239 0.00000 -0.00008 0.00009 0.00001 2.00240 A43 1.95672 0.00000 -0.00010 0.00009 -0.00001 1.95672 A44 1.94645 0.00000 0.00001 0.00002 0.00004 1.94648 A45 1.90383 -0.00000 -0.00008 0.00002 -0.00006 1.90377 A46 1.90085 -0.00000 0.00009 -0.00003 0.00006 1.90091 A47 1.92683 -0.00000 0.00000 -0.00001 -0.00001 1.92683 A48 1.91260 -0.00000 0.00002 -0.00002 0.00000 1.91261 A49 1.87157 0.00000 -0.00004 0.00001 -0.00004 1.87153 A50 1.90652 -0.00000 0.00010 -0.00003 0.00007 1.90659 A51 1.92957 -0.00000 0.00008 -0.00004 0.00004 1.92961 A52 1.88889 0.00000 -0.00009 0.00003 -0.00007 1.88882 A53 1.96647 0.00000 0.00002 -0.00001 0.00000 1.96647 A54 1.87504 0.00000 -0.00004 0.00001 -0.00003 1.87501 A55 1.89502 0.00000 -0.00007 0.00005 -0.00002 1.89499 A56 1.98634 -0.00002 -0.00005 -0.00006 -0.00011 1.98623 A57 1.93913 0.00000 -0.00008 0.00006 -0.00002 1.93911 A58 1.89137 0.00000 0.00015 -0.00004 0.00011 1.89148 A59 1.86739 0.00001 -0.00006 0.00003 -0.00002 1.86737 A60 1.89535 0.00001 0.00019 -0.00005 0.00014 1.89549 A61 1.88125 -0.00000 -0.00015 0.00006 -0.00009 1.88116 A62 2.17967 0.00000 0.00011 -0.00002 0.00008 2.17975 A63 1.95897 0.00000 -0.00006 0.00004 -0.00002 1.95895 A64 2.14439 -0.00001 -0.00005 -0.00002 -0.00007 2.14433 A65 1.91319 0.00000 -0.00007 0.00003 -0.00004 1.91315 A66 1.89042 -0.00000 0.00001 -0.00002 -0.00001 1.89041 A67 1.83536 0.00000 -0.00009 0.00008 -0.00001 1.83535 A68 2.19766 0.00000 -0.00008 0.00004 -0.00005 2.19761 A69 1.95579 -0.00000 0.00007 -0.00004 0.00003 1.95582 A70 2.12964 0.00000 0.00002 0.00000 0.00002 2.12966 A71 1.85812 0.00001 -0.00008 0.00007 -0.00002 1.85810 A72 2.32788 -0.00009 0.00159 -0.00059 0.00088 2.32875 A73 1.84486 -0.00005 -0.00004 -0.00033 -0.00026 1.84460 A74 0.50226 -0.00003 0.00445 -0.00007 0.00445 0.50670 A75 2.76833 0.00002 0.00868 0.00042 0.00904 2.77737 A76 2.62112 0.00004 -0.00557 0.00011 -0.00549 2.61563 D1 3.09284 0.00000 -0.00013 -0.00019 -0.00032 3.09252 D2 -1.06521 0.00000 -0.00013 -0.00018 -0.00031 -1.06552 D3 0.98208 0.00000 -0.00008 -0.00016 -0.00024 0.98184 D4 -1.07603 -0.00000 -0.00015 -0.00020 -0.00035 -1.07639 D5 1.04911 -0.00000 -0.00015 -0.00019 -0.00034 1.04877 D6 3.09640 -0.00000 -0.00010 -0.00018 -0.00028 3.09612 D7 0.96390 0.00000 -0.00017 -0.00018 -0.00035 0.96355 D8 3.08904 -0.00000 -0.00017 -0.00016 -0.00033 3.08870 D9 -1.14686 0.00000 -0.00012 -0.00015 -0.00027 -1.14713 D10 3.13938 -0.00000 -0.00030 0.00007 -0.00024 3.13914 D11 -1.02277 0.00000 -0.00022 0.00010 -0.00012 -1.02289 D12 0.98582 0.00000 -0.00030 0.00013 -0.00016 0.98566 D13 1.01229 -0.00000 -0.00028 0.00005 -0.00022 1.01207 D14 3.13333 0.00000 -0.00020 0.00009 -0.00011 3.13322 D15 -1.14127 0.00000 -0.00027 0.00012 -0.00015 -1.14142 D16 -1.00915 -0.00000 -0.00026 0.00005 -0.00020 -1.00936 D17 1.11188 0.00000 -0.00018 0.00009 -0.00009 1.11179 D18 3.12047 0.00000 -0.00025 0.00012 -0.00013 3.12034 D19 2.99640 -0.00000 -0.00081 0.00017 -0.00064 2.99576 D20 -1.11073 -0.00000 -0.00067 0.00015 -0.00052 -1.11126 D21 0.96138 -0.00000 -0.00074 0.00018 -0.00056 0.96082 D22 0.85566 -0.00000 -0.00080 0.00017 -0.00063 0.85503 D23 3.03171 0.00000 -0.00066 0.00015 -0.00051 3.03120 D24 -1.17936 0.00000 -0.00073 0.00018 -0.00055 -1.17991 D25 -1.15754 -0.00000 -0.00083 0.00017 -0.00066 -1.15820 D26 1.01852 -0.00000 -0.00069 0.00015 -0.00055 1.01797 D27 3.09063 0.00000 -0.00077 0.00018 -0.00059 3.09004 D28 -2.88137 -0.00002 -0.00025 -0.00133 -0.00158 -2.88295 D29 1.30045 -0.00002 -0.00029 -0.00134 -0.00162 1.29883 D30 -0.76393 -0.00002 -0.00028 -0.00133 -0.00162 -0.76555 D31 1.85616 0.00001 0.00116 -0.00012 0.00104 1.85720 D32 -1.26747 0.00001 0.00095 0.00003 0.00098 -1.26649 D33 -0.30240 0.00001 0.00103 -0.00006 0.00097 -0.30143 D34 2.85715 0.00001 0.00083 0.00008 0.00091 2.85806 D35 -2.38508 0.00001 0.00113 -0.00012 0.00101 -2.38407 D36 0.77447 0.00001 0.00093 0.00002 0.00095 0.77542 D37 2.99730 0.00000 -0.00049 0.00009 -0.00040 2.99690 D38 -1.29722 0.00000 -0.00058 0.00016 -0.00042 -1.29764 D39 -1.14096 0.00000 -0.00023 0.00003 -0.00021 -1.14116 D40 0.84770 0.00000 -0.00032 0.00010 -0.00022 0.84748 D41 0.93034 0.00000 -0.00040 0.00007 -0.00032 0.93002 D42 2.91900 0.00000 -0.00048 0.00014 -0.00034 2.91866 D43 3.01513 0.00000 0.00002 0.00009 0.00012 3.01525 D44 -0.13029 0.00001 0.00001 0.00018 0.00019 -0.13011 D45 3.11252 -0.00001 0.00063 -0.00073 0.00004 3.11256 D46 -3.05864 -0.00001 0.00385 -0.00015 0.00357 -3.05507 D47 -0.01167 -0.00001 0.00043 -0.00059 -0.00002 -0.01170 D48 0.10035 -0.00001 0.00366 -0.00001 0.00351 0.10386 D49 0.14926 -0.00000 -0.00024 0.00015 -0.00009 0.14917 D50 2.33242 0.00000 0.00043 -0.00009 0.00033 2.33275 D51 -2.98907 -0.00000 -0.00022 0.00008 -0.00015 -2.98921 D52 -0.80591 0.00000 0.00044 -0.00017 0.00027 -0.80564 D53 2.53399 0.00001 0.00008 0.00038 0.00046 2.53445 D54 0.24140 0.00000 0.00038 0.00004 0.00042 0.24182 D55 -0.61119 0.00001 0.00007 0.00046 0.00052 -0.61066 D56 -2.90377 0.00001 0.00036 0.00012 0.00048 -2.90329 D57 2.96368 -0.00002 -0.01180 -0.00206 -0.01397 2.94972 D58 0.06161 -0.00000 0.00088 -0.00051 0.00043 0.06204 D59 -0.66103 -0.00001 -0.01437 0.00148 -0.01290 -0.67393 D60 -0.37013 0.00001 -0.00066 0.00327 0.00260 -0.36752 D61 -3.04402 -0.00000 0.00014 -0.00028 -0.00014 -3.04416 D62 1.06572 -0.00000 -0.00000 -0.00021 -0.00022 1.06550 D63 -1.00765 -0.00000 0.00010 -0.00027 -0.00017 -1.00783 D64 -0.91120 -0.00000 0.00009 -0.00026 -0.00017 -0.91137 D65 -3.08465 -0.00000 -0.00005 -0.00019 -0.00025 -3.08490 D66 1.12516 -0.00000 0.00005 -0.00025 -0.00020 1.12496 D67 1.12622 -0.00000 0.00005 -0.00025 -0.00021 1.12601 D68 -1.04723 -0.00000 -0.00010 -0.00019 -0.00029 -1.04752 D69 -3.12060 -0.00000 0.00001 -0.00025 -0.00024 -3.12084 D70 -3.07453 0.00000 -0.00169 0.00067 -0.00102 -3.07555 D71 1.09951 0.00000 -0.00152 0.00063 -0.00089 1.09862 D72 -0.96418 -0.00000 -0.00138 0.00054 -0.00084 -0.96501 D73 1.08914 -0.00000 -0.00160 0.00063 -0.00096 1.08817 D74 -1.02000 0.00000 -0.00142 0.00059 -0.00083 -1.02083 D75 -3.08369 -0.00000 -0.00129 0.00051 -0.00078 -3.08447 D76 -0.96845 -0.00000 -0.00156 0.00064 -0.00092 -0.96937 D77 -3.07759 0.00000 -0.00138 0.00060 -0.00078 -3.07838 D78 1.14190 -0.00000 -0.00125 0.00051 -0.00073 1.14117 D79 -1.87520 0.00001 -0.00077 0.00044 -0.00033 -1.87553 D80 1.24786 0.00000 -0.00070 0.00039 -0.00031 1.24755 D81 0.27650 0.00001 -0.00059 0.00036 -0.00023 0.27627 D82 -2.88363 0.00000 -0.00052 0.00031 -0.00021 -2.88384 D83 2.36285 0.00001 -0.00069 0.00042 -0.00027 2.36258 D84 -0.79728 0.00000 -0.00062 0.00037 -0.00025 -0.79753 D85 -2.94574 0.00000 -0.00055 0.00030 -0.00026 -2.94600 D86 1.34379 -0.00000 -0.00042 0.00020 -0.00022 1.34357 D87 1.19864 0.00001 -0.00075 0.00038 -0.00038 1.19826 D88 -0.79502 0.00000 -0.00062 0.00028 -0.00034 -0.79536 D89 -0.87609 0.00000 -0.00067 0.00034 -0.00033 -0.87642 D90 -2.86975 -0.00000 -0.00053 0.00024 -0.00029 -2.87004 D91 -2.24383 0.00001 -0.00061 0.00043 -0.00018 -2.24400 D92 0.91289 -0.00000 -0.00090 0.00031 -0.00059 0.91229 D93 -0.09501 0.00001 -0.00079 0.00049 -0.00030 -0.09531 D94 3.06171 -0.00001 -0.00108 0.00037 -0.00072 3.06099 D95 1.93123 0.00001 -0.00090 0.00055 -0.00035 1.93088 D96 -1.19524 0.00000 -0.00119 0.00043 -0.00076 -1.19600 D97 -3.10837 0.00001 -0.00012 0.00011 -0.00001 -3.10838 D98 0.01512 0.00000 -0.00005 0.00006 0.00001 0.01513 D99 2.96853 0.00000 -0.01264 -0.00097 -0.01367 2.95487 D100 3.12997 -0.00001 0.00046 -0.00027 0.00024 3.13021 D101 -0.15861 -0.00001 -0.01292 -0.00109 -0.01407 -0.17268 D102 0.00282 -0.00002 0.00017 -0.00039 -0.00016 0.00267 D103 -0.06949 0.00002 0.02154 0.00497 0.02648 -0.04301 D104 -0.39673 0.00001 -0.00315 0.00343 0.00034 -0.39639 D105 -2.86131 0.00002 0.01629 0.00090 0.01715 -2.84417 D106 0.03514 -0.00000 -0.00160 -0.00035 -0.00183 0.03331 Item Value Threshold Converged? Maximum Force 0.000088 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.190624 0.010000 NO RMS Displacement 0.065790 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531465 0.000000 3 C 1.532049 2.551634 0.000000 4 C 2.565357 1.546448 3.934479 0.000000 5 N 2.447540 3.820742 1.452427 5.012455 0.000000 6 C 3.890017 2.511513 5.060821 1.530177 6.297332 7 N 3.037275 2.474518 4.420969 1.458742 5.299074 8 C 3.635008 4.887496 2.359501 6.184858 1.279898 9 O 4.778337 3.383644 5.891447 2.438766 7.152939 10 O 4.358434 3.027929 5.393708 2.401197 6.641898 11 N 4.736752 6.113100 3.656795 7.293640 2.322984 12 N 4.348082 5.302908 2.855613 6.755438 2.404264 13 C 15.933655 14.487035 16.650164 13.910887 18.016904 14 C 17.318763 15.856520 17.991148 15.318630 19.375042 15 C 15.399944 13.994144 16.034710 13.528939 17.379704 16 C 17.981248 16.498814 18.728390 15.862020 20.119878 17 N 17.297903 15.824690 17.864833 15.408591 19.269738 18 C 14.045714 12.666861 14.714803 12.180580 16.036393 19 O 18.202819 16.697612 18.935528 16.070618 20.346940 20 O 18.424971 16.966251 19.248841 16.238536 20.612953 21 O 13.864806 12.551393 14.539036 12.070090 15.810058 22 O 13.113413 11.688717 13.805745 11.179474 15.160155 23 H 1.098422 2.165942 2.149819 2.824502 2.666118 24 H 1.093989 2.162190 2.155263 2.771731 2.673591 25 H 2.171018 1.097350 2.814650 2.163785 4.143988 26 H 2.170508 1.100560 2.775174 2.159410 4.118874 27 H 2.158257 2.776141 1.104329 4.200942 2.112649 28 H 2.160520 2.759824 1.108784 4.219509 2.134950 29 H 2.748063 2.155010 4.196480 1.097094 5.094777 30 H 3.905795 3.357667 5.355058 2.038762 6.157450 31 H 3.536661 2.773487 4.724218 2.025228 5.704190 32 H 5.258729 3.852574 6.225291 3.228659 7.524049 33 H 4.651668 6.129194 3.844740 7.150705 2.396192 34 H 5.529623 6.859682 4.340371 8.093898 3.082264 35 H 5.172300 6.123867 3.730388 7.564422 3.186581 36 H 4.007701 4.712155 2.510081 6.223302 2.616458 37 H 16.092605 14.665436 16.889858 13.992225 18.231846 38 H 15.273025 13.800012 15.997687 13.214767 17.384028 39 H 17.986723 16.549477 18.651665 16.019751 20.016175 40 H 16.116800 14.745644 16.745497 14.284978 18.063067 41 H 15.418649 14.003118 15.963332 13.642806 17.326900 42 H 18.268406 16.795131 18.808735 16.401214 20.216245 43 H 16.978275 15.483507 17.550833 15.058807 18.972412 44 H 18.869931 17.402515 19.729742 16.626089 21.097087 45 H 12.275419 10.873857 12.994860 10.347655 14.329267 6 7 8 9 10 6 C 0.000000 7 N 2.486076 0.000000 8 C 7.385361 6.543374 0.000000 9 O 1.212479 2.831279 8.244753 0.000000 10 O 1.356791 3.664470 7.624524 2.252861 0.000000 11 N 8.581497 7.553736 1.401653 9.468146 8.819528 12 N 7.759269 7.259686 1.396756 8.575538 7.892474 13 C 12.423597 14.755752 18.754240 12.037206 11.676548 14 C 13.818904 16.143051 20.086669 13.387532 13.102752 15 C 12.082447 14.494711 18.046989 11.827168 11.209705 16 C 14.347153 16.576284 20.892910 13.818010 13.737300 17 N 13.907527 16.252195 19.921639 13.459651 13.208048 18 C 10.762510 13.183224 16.721823 10.582622 9.837826 19 O 14.543853 16.714920 21.127699 13.929852 14.026524 20 O 14.742951 16.937608 21.424789 14.242471 14.115938 21 O 10.718949 13.140777 16.476355 10.667844 9.694690 22 O 9.719386 12.119733 15.884933 9.446936 8.888395 23 H 4.166353 3.446971 3.800608 5.202002 4.413551 24 H 4.220157 2.675721 3.938996 4.945445 4.946056 25 H 2.643296 3.405244 5.041215 3.632951 2.646852 26 H 2.778148 2.693112 5.103892 3.302064 3.497511 27 H 5.193944 4.520427 2.791180 5.837270 5.676481 28 H 5.126099 5.007027 2.624814 6.032224 5.190379 29 H 2.132521 2.084957 6.267143 3.181115 2.536786 30 H 2.734202 1.019109 7.420902 2.933810 3.871298 31 H 2.591457 1.020546 6.898016 2.538301 3.910214 32 H 1.879041 4.349361 8.474418 2.280214 0.976206 33 H 8.533616 7.270238 1.990107 9.413648 8.854765 34 H 9.358381 8.291387 2.031252 10.187761 9.638842 35 H 8.539567 8.148174 2.034065 9.405839 8.557474 36 H 7.085583 6.847052 2.038845 7.878900 7.162886 37 H 12.520684 14.808531 19.013886 12.147199 11.774986 38 H 11.707098 14.003985 18.144208 11.247176 11.040660 39 H 14.539255 16.891911 20.706816 14.170710 13.756725 40 H 12.868738 15.290990 18.708212 12.677753 11.935305 41 H 12.194750 14.627600 17.942693 11.927513 11.332798 42 H 14.900666 17.243050 20.848154 14.444661 14.204205 43 H 13.544891 15.839453 19.644805 13.023058 12.929139 44 H 15.128060 17.254635 21.941110 14.568616 14.571178 45 H 8.911675 11.322654 15.066629 8.708744 8.031090 11 12 13 14 15 11 N 0.000000 12 N 2.322828 0.000000 13 C 20.033164 18.546166 0.000000 14 C 21.383200 19.825794 1.546103 0.000000 15 C 19.305494 17.783377 1.536608 2.548526 0.000000 16 C 22.198100 20.689907 2.508882 1.531028 3.883410 17 N 21.242985 19.568598 2.469771 1.458093 2.982004 18 C 17.958457 16.508661 2.553230 3.913209 1.511142 19 O 22.456489 20.909318 3.385471 2.436030 4.761165 20 O 22.701202 21.291794 3.009857 2.397751 4.362595 21 O 17.665633 16.290224 3.568292 4.877453 2.428335 22 O 17.153943 15.689643 2.894611 4.318856 2.383120 23 H 4.718974 4.642150 16.018274 17.441691 15.440925 24 H 4.888210 4.827517 16.541067 17.925095 16.087258 25 H 6.304964 5.258569 13.893860 15.263178 13.308977 26 H 6.398754 5.362160 14.506470 15.823076 14.061810 27 H 4.120183 2.993896 16.684435 17.979816 16.114794 28 H 3.951491 2.708101 16.130914 17.462235 15.433874 29 H 7.259645 6.947923 14.065313 15.515754 13.639136 30 H 8.363056 8.198262 14.582853 15.987941 14.390759 31 H 7.980211 7.492364 14.568112 15.908581 14.363041 32 H 9.704456 8.654151 10.740799 12.156781 10.307646 33 H 1.014462 3.192866 20.276737 21.654219 19.596316 34 H 1.015832 2.512326 20.762149 22.085776 20.031459 35 H 2.460673 1.013709 19.005938 20.279726 18.177406 36 H 3.219873 1.011746 17.601767 18.865372 16.838612 37 H 20.267528 18.879870 1.095506 2.167442 2.175957 38 H 19.444248 17.944147 1.096387 2.165976 2.166251 39 H 21.982454 20.439974 2.157489 1.097068 2.748850 40 H 19.939031 18.443131 2.183482 2.830762 1.093728 41 H 19.222441 17.599630 2.150662 2.728923 1.096391 42 H 22.172840 20.464896 3.351379 2.039907 3.834232 43 H 20.985336 19.297366 2.791517 2.025482 3.510200 44 H 23.222717 21.837432 3.837854 3.228763 5.263070 45 H 16.316937 14.910319 3.793627 5.259429 3.206158 16 17 18 19 20 16 C 0.000000 17 N 2.488161 0.000000 18 C 5.061758 4.353752 0.000000 19 O 1.211615 2.826182 5.887518 0.000000 20 O 1.354689 3.665386 5.407041 2.254863 0.000000 21 O 6.034499 5.396714 1.210979 6.951154 6.205442 22 O 5.258231 4.609064 1.360613 5.863377 5.739898 23 H 18.130726 17.487731 14.040941 18.420008 18.511272 24 H 18.514983 17.927648 14.743151 18.696587 18.941874 25 H 15.986778 15.208392 11.970932 16.233051 16.469208 26 H 16.435813 15.714363 12.798110 16.559194 16.972172 27 H 18.687694 17.787512 14.848479 18.827200 19.267305 28 H 18.271936 17.307865 14.116142 18.517565 18.809587 29 H 16.083849 15.682334 12.238584 16.366257 16.386693 30 H 16.355555 16.181338 13.073897 16.506161 16.646867 31 H 16.304165 15.959492 13.109991 16.373093 16.722188 32 H 12.779286 12.257611 8.959417 13.056302 13.176882 33 H 22.422127 21.570560 18.225544 22.682055 22.881489 34 H 22.906654 21.895951 18.710278 23.135728 23.448284 35 H 21.197405 20.009633 16.902303 21.451540 21.799280 36 H 19.736551 18.587191 15.582969 19.948286 20.359390 37 H 2.670081 3.405324 2.835597 3.675246 2.649403 38 H 2.768379 2.710999 2.771739 3.304801 3.458130 39 H 2.133974 2.085356 4.183447 3.174902 2.542152 40 H 4.194960 3.402700 2.108510 5.215558 4.465611 41 H 4.170833 2.579526 2.131365 4.870857 4.917832 42 H 2.764576 1.018751 5.270832 2.966295 3.900257 43 H 2.574807 1.020529 4.694983 2.507799 3.892611 44 H 1.880949 4.355238 6.243652 2.290267 0.976328 45 H 6.160483 5.581245 1.876460 6.771577 6.550058 21 22 23 24 25 21 O 0.000000 22 O 2.250558 0.000000 23 H 13.769964 13.180291 0.000000 24 H 14.600638 13.764835 1.757939 0.000000 25 H 11.809359 11.051239 2.506158 3.072609 0.000000 26 H 12.780724 11.753421 3.077751 2.538562 1.762268 27 H 14.759010 13.879136 3.059174 2.500996 3.148318 28 H 13.903012 13.264205 2.505991 3.064517 2.568734 29 H 12.026381 11.318124 2.558629 3.024801 2.519168 30 H 13.024569 12.016566 4.125989 3.520308 4.176614 31 H 13.159614 11.983692 4.164602 3.163492 3.697054 32 H 8.877617 7.969421 5.373357 5.826530 3.440503 33 H 17.926112 17.404147 4.554720 4.621747 6.451406 34 H 18.445957 17.890781 5.628636 5.622254 7.068847 35 H 16.635851 16.143416 5.323466 5.708740 5.967946 36 H 15.391170 14.755365 4.396601 4.634143 4.549936 37 H 3.622363 3.254305 16.125294 16.673371 14.100435 38 H 3.918311 2.562330 15.413563 15.843180 13.253741 39 H 4.948458 4.880661 18.060299 18.625102 15.916893 40 H 2.543763 3.285971 16.102752 16.832185 14.025791 41 H 3.061218 2.708606 15.514051 16.128729 13.294082 42 H 6.250876 5.609451 18.468204 18.903315 16.172118 43 H 5.834315 4.654277 17.222632 17.567761 14.916157 44 H 7.063258 6.452522 18.978207 19.341641 16.955581 45 H 2.268207 0.975668 12.302502 12.937483 10.225151 26 27 28 29 30 26 H 0.000000 27 H 2.543501 0.000000 28 H 3.062399 1.767994 0.000000 29 H 3.054104 4.710838 4.412094 0.000000 30 H 3.655842 5.519839 5.915974 2.327341 0.000000 31 H 2.576964 4.584934 5.314598 2.917191 1.618385 32 H 4.141986 6.415988 5.976820 3.453738 4.474381 33 H 6.477351 4.371454 4.334997 7.053757 8.009222 34 H 7.023311 4.598571 4.639325 8.140205 9.131558 35 H 6.254486 3.972341 3.416567 7.673982 9.065043 36 H 4.710683 2.549873 2.100004 6.488859 7.806808 37 H 14.743141 16.972752 16.399972 14.084407 14.565465 38 H 13.763831 15.982389 15.521355 13.431856 13.837779 39 H 16.564932 18.684761 18.086105 16.162770 16.731642 40 H 14.866181 16.873801 16.110702 14.334399 15.176825 41 H 14.008087 15.990706 15.334274 13.816510 14.594071 42 H 16.667720 18.716028 18.240189 16.685124 17.180649 43 H 15.315191 17.421361 17.037280 15.391887 15.771737 44 H 17.384103 19.724796 19.334388 16.795599 16.930434 45 H 10.994297 13.114092 12.453005 10.440176 11.215611 31 32 33 34 35 31 H 0.000000 32 H 4.436551 0.000000 33 H 7.758084 9.774838 0.000000 34 H 8.637051 10.499026 1.675271 0.000000 35 H 8.426103 9.312060 3.449085 2.525768 0.000000 36 H 7.021353 7.870313 4.001534 3.507216 1.680280 37 H 14.667149 10.855560 20.464090 21.030981 19.349534 38 H 13.764052 10.085511 19.677825 20.157173 18.445332 39 H 16.703344 12.829168 22.261944 22.698944 20.856144 40 H 15.208331 11.061876 20.235289 20.679223 18.796239 41 H 14.448753 10.426675 19.562069 19.908546 17.980220 42 H 16.936310 13.254671 22.517387 22.812465 20.893870 43 H 15.492815 11.966022 21.302942 21.620356 19.777942 44 H 17.012036 13.629500 23.377479 23.968471 22.376654 45 H 11.237994 7.132081 16.549568 17.074387 15.360797 36 37 38 39 40 36 H 0.000000 37 H 17.957509 0.000000 38 H 16.995461 1.764591 0.000000 39 H 19.485216 2.505466 3.059535 0.000000 40 H 17.509199 2.519274 3.080961 2.584349 0.000000 41 H 16.635336 3.065320 2.513062 3.020797 1.769400 42 H 19.478130 4.176830 3.679559 2.312091 4.057305 43 H 18.312436 3.727154 2.624948 2.913858 4.144961 44 H 20.909449 3.453355 4.104478 3.459241 5.425684 45 H 13.992225 3.999218 3.471195 5.773284 3.974125 41 42 43 44 45 41 H 0.000000 42 H 3.407703 0.000000 43 H 3.083628 1.619575 0.000000 44 H 5.792288 4.516120 4.420084 0.000000 45 H 3.560433 6.578275 5.618768 7.240297 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.516610 0.600607 -0.277160 2 6 0 6.051438 0.757705 0.139943 3 6 0 8.242584 -0.497317 0.506867 4 6 0 5.334989 1.910985 -0.600427 5 7 0 9.622285 -0.599295 0.064631 6 6 0 3.838388 1.866648 -0.284736 7 7 0 5.939084 3.196052 -0.266359 8 6 0 10.308398 -1.630901 0.385844 9 8 0 3.255971 2.639419 0.445825 10 8 0 3.209643 0.835142 -0.902440 11 7 0 11.587377 -1.818283 -0.156127 12 7 0 9.947695 -2.661863 1.256440 13 6 0 -8.390000 -0.326561 -0.238748 14 6 0 -9.748470 -0.540207 0.467899 15 6 0 -7.712954 -1.664312 -0.575195 16 6 0 -10.439305 0.813514 0.652918 17 7 0 -9.564536 -1.253899 1.726012 18 6 0 -6.338949 -1.515725 -1.186408 19 8 0 -10.560016 1.391115 1.711131 20 8 0 -10.892655 1.322068 -0.517991 21 8 0 -5.957016 -2.036776 -2.210666 22 8 0 -5.529116 -0.720520 -0.436016 23 1 0 7.575040 0.361232 -1.347588 24 1 0 8.044077 1.549112 -0.139574 25 1 0 5.501673 -0.173744 -0.045367 26 1 0 5.986096 0.951620 1.221312 27 1 0 8.194458 -0.257184 1.583696 28 1 0 7.689822 -1.450128 0.380356 29 1 0 5.447442 1.743338 -1.678789 30 1 0 5.546357 3.921451 -0.864812 31 1 0 5.650501 3.448512 0.679420 32 1 0 2.276329 0.877314 -0.619381 33 1 0 11.871476 -0.987772 -0.664725 34 1 0 12.283341 -2.081707 0.535361 35 1 0 10.296292 -3.574450 0.985753 36 1 0 8.966018 -2.686084 1.500068 37 1 0 -8.548728 0.260828 -1.149743 38 1 0 -7.736857 0.261213 0.416989 39 1 0 -10.384799 -1.146919 -0.188260 40 1 0 -8.315387 -2.244222 -1.280191 41 1 0 -7.623629 -2.248359 0.348375 42 1 0 -10.470091 -1.549915 2.086842 43 1 0 -9.203614 -0.596266 2.417916 44 1 0 -11.286184 2.190657 -0.308457 45 1 0 -4.673806 -0.697704 -0.904900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4423347 0.0234843 0.0228714 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1489.0871480053 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14273450 A.U. after 9 cycles Convg = 0.6875D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000073721 RMS 0.000011137 Step number 41 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.86D-01 RLast= 4.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00052 0.00135 0.00183 0.00227 Eigenvalues --- 0.00236 0.00241 0.00273 0.00353 0.00369 Eigenvalues --- 0.00574 0.00581 0.01042 0.01459 0.01614 Eigenvalues --- 0.02025 0.02768 0.02824 0.02900 0.02999 Eigenvalues --- 0.03259 0.03415 0.03525 0.03594 0.03715 Eigenvalues --- 0.03772 0.03819 0.03961 0.04180 0.04327 Eigenvalues --- 0.04563 0.04614 0.04640 0.04673 0.04741 Eigenvalues --- 0.04763 0.04838 0.05026 0.05327 0.05441 Eigenvalues --- 0.05757 0.05991 0.06116 0.06579 0.06640 Eigenvalues --- 0.08090 0.08303 0.08325 0.09773 0.11460 Eigenvalues --- 0.12038 0.12214 0.12249 0.12671 0.13095 Eigenvalues --- 0.13295 0.14106 0.15745 0.15864 0.15930 Eigenvalues --- 0.15976 0.16013 0.16032 0.16063 0.16123 Eigenvalues --- 0.16428 0.16730 0.17326 0.17774 0.17951 Eigenvalues --- 0.19060 0.19564 0.21670 0.21924 0.22101 Eigenvalues --- 0.22252 0.23158 0.24248 0.24731 0.24944 Eigenvalues --- 0.25015 0.25301 0.25612 0.26247 0.27185 Eigenvalues --- 0.27356 0.27433 0.27575 0.27836 0.28112 Eigenvalues --- 0.29505 0.33723 0.34243 0.34272 0.34295 Eigenvalues --- 0.34311 0.34368 0.34390 0.34397 0.34418 Eigenvalues --- 0.34423 0.34450 0.34505 0.34795 0.35701 Eigenvalues --- 0.36623 0.37620 0.37962 0.43989 0.43993 Eigenvalues --- 0.44014 0.44214 0.46502 0.48428 0.52690 Eigenvalues --- 0.58773 0.60932 0.61165 0.61850 0.63315 Eigenvalues --- 0.67098 0.75104 0.76784 0.78543 0.88456 Eigenvalues --- 0.90920 0.93904 0.94538 1.003491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.489 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.71839 -1.36835 -0.85522 0.50518 Cosine: 0.591 > 0.500 Length: 23.317 GDIIS step was calculated using 4 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.04861547 RMS(Int)= 0.02133256 Iteration 2 RMS(Cart)= 0.04343369 RMS(Int)= 0.00256537 Iteration 3 RMS(Cart)= 0.00586304 RMS(Int)= 0.00001453 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89405 0.00000 -0.00004 0.00001 -0.00003 2.89401 R2 2.89515 -0.00000 -0.00001 -0.00001 -0.00002 2.89513 R3 2.07572 -0.00000 0.00000 -0.00001 -0.00000 2.07571 R4 2.06734 -0.00000 0.00002 -0.00001 0.00002 2.06736 R5 2.92236 0.00000 0.00007 -0.00001 0.00005 2.92242 R6 2.07369 -0.00000 -0.00001 0.00000 -0.00001 2.07368 R7 2.07976 0.00000 -0.00001 0.00000 -0.00001 2.07975 R8 2.74469 0.00002 -0.00005 0.00008 0.00003 2.74472 R9 2.08688 0.00000 0.00004 0.00000 0.00004 2.08692 R10 2.09530 -0.00000 0.00002 -0.00002 0.00001 2.09530 R11 2.89162 0.00000 -0.00015 0.00006 -0.00009 2.89152 R12 2.75662 -0.00001 0.00003 -0.00001 0.00001 2.75664 R13 2.07321 0.00000 -0.00000 0.00001 0.00001 2.07322 R14 2.41866 0.00000 0.00003 -0.00001 0.00002 2.41868 R15 2.29125 -0.00000 -0.00002 0.00001 -0.00001 2.29124 R16 2.56396 -0.00001 0.00011 -0.00007 0.00004 2.56400 R17 1.92584 -0.00000 0.00002 -0.00002 0.00000 1.92584 R18 1.92855 -0.00000 0.00001 -0.00002 -0.00000 1.92855 R19 2.64874 0.00003 -0.00001 0.00006 0.00005 2.64879 R20 2.63949 -0.00002 -0.00022 0.00007 -0.00016 2.63933 R21 1.84476 -0.00001 -0.00015 0.00003 -0.00013 1.84463 R22 15.17656 -0.00001 0.42458 0.00953 0.43412 15.61068 R23 1.91706 0.00000 -0.00005 0.00002 -0.00003 1.91703 R24 1.91964 0.00000 -0.00004 0.00002 -0.00002 1.91962 R25 1.91563 -0.00001 -0.00004 0.00001 -0.00002 1.91561 R26 1.91192 -0.00001 -0.00002 0.00001 -0.00001 1.91191 R27 2.92171 0.00000 0.00003 -0.00003 0.00001 2.92172 R28 2.90377 0.00000 0.00001 -0.00002 -0.00001 2.90376 R29 2.07021 0.00000 0.00000 0.00002 0.00002 2.07023 R30 2.07187 -0.00000 -0.00000 -0.00001 -0.00001 2.07186 R31 2.89322 0.00000 -0.00020 0.00008 -0.00012 2.89310 R32 2.75540 -0.00000 0.00005 -0.00000 0.00005 2.75544 R33 2.07316 -0.00000 -0.00000 -0.00001 -0.00001 2.07315 R34 2.85564 0.00000 -0.00002 0.00002 0.00000 2.85565 R35 2.06685 -0.00000 0.00001 -0.00001 -0.00000 2.06685 R36 2.07188 0.00000 -0.00003 0.00002 -0.00002 2.07186 R37 2.28962 0.00001 -0.00005 0.00003 -0.00001 2.28961 R38 2.55999 -0.00006 0.00031 -0.00019 0.00012 2.56011 R39 1.92516 -0.00000 0.00002 -0.00002 0.00000 1.92516 R40 1.92852 -0.00000 0.00002 -0.00002 -0.00000 1.92852 R41 2.28842 0.00001 0.00001 0.00001 0.00002 2.28844 R42 2.57119 -0.00005 0.00001 -0.00009 -0.00008 2.57111 R43 1.84499 -0.00000 -0.00006 0.00002 -0.00005 1.84495 R44 15.06002 0.00004 0.41062 0.00955 0.42017 15.48019 R45 1.84375 0.00001 0.00008 0.00001 0.00010 1.84384 A1 1.96869 -0.00000 0.00006 -0.00003 0.00003 1.96872 A2 1.91629 0.00000 -0.00002 -0.00000 -0.00002 1.91627 A3 1.91568 0.00000 0.00002 0.00002 0.00005 1.91573 A4 1.89371 0.00000 -0.00006 0.00001 -0.00005 1.89366 A5 1.90552 0.00000 -0.00002 0.00001 -0.00002 1.90550 A6 1.86070 -0.00000 0.00002 -0.00001 0.00001 1.86070 A7 1.97071 0.00001 -0.00011 0.00006 -0.00004 1.97067 A8 1.92436 -0.00000 0.00001 -0.00000 0.00001 1.92437 A9 1.92035 -0.00000 0.00005 -0.00001 0.00004 1.92040 A10 1.89659 -0.00000 0.00005 -0.00002 0.00004 1.89663 A11 1.88757 -0.00000 -0.00005 -0.00001 -0.00006 1.88751 A12 1.86058 0.00000 0.00005 -0.00003 0.00002 1.86059 A13 1.92264 0.00000 0.00003 0.00001 0.00004 1.92268 A14 1.89919 -0.00000 -0.00002 0.00000 -0.00002 1.89917 A15 1.89780 0.00000 -0.00001 0.00004 0.00003 1.89783 A16 1.93217 0.00000 0.00021 0.00004 0.00025 1.93242 A17 1.95896 -0.00001 -0.00016 -0.00011 -0.00027 1.95869 A18 1.85083 0.00000 -0.00005 0.00002 -0.00002 1.85081 A19 1.91000 -0.00000 0.00019 -0.00010 0.00009 1.91010 A20 1.93422 0.00000 -0.00011 0.00004 -0.00007 1.93415 A21 1.88508 -0.00000 -0.00005 0.00000 -0.00004 1.88504 A22 1.96418 -0.00000 0.00008 -0.00004 0.00004 1.96421 A23 1.87403 -0.00000 -0.00018 0.00010 -0.00008 1.87396 A24 1.89364 0.00000 0.00005 -0.00000 0.00005 1.89370 A25 2.08220 -0.00002 -0.00024 -0.00009 -0.00033 2.08187 A26 2.18420 0.00000 0.00014 -0.00004 0.00009 2.18429 A27 1.96204 -0.00000 -0.00012 -0.00001 -0.00013 1.96192 A28 2.13680 -0.00000 -0.00002 0.00006 0.00004 2.13684 A29 1.91026 0.00000 -0.00002 0.00003 0.00001 1.91027 A30 1.88921 0.00000 -0.00010 0.00001 -0.00008 1.88913 A31 1.83295 -0.00000 -0.00000 -0.00003 -0.00003 1.83291 A32 2.09424 0.00000 -0.00005 0.00005 0.00000 2.09424 A33 2.23054 -0.00000 -0.00010 -0.00003 -0.00013 2.23041 A34 1.95840 0.00000 0.00015 -0.00002 0.00013 1.95853 A35 1.85271 -0.00000 0.00001 0.00006 0.00007 1.85278 A36 2.21446 -0.00002 -0.01286 -0.00039 -0.01325 2.20121 A37 0.37597 -0.00002 -0.01100 -0.00031 -0.01130 0.36466 A38 1.91766 -0.00000 -0.00003 -0.00003 -0.00006 1.91759 A39 1.97862 -0.00001 0.00011 -0.00007 0.00004 1.97866 A40 1.94089 -0.00000 0.00012 -0.00010 0.00001 1.94090 A41 1.99242 0.00000 0.00010 -0.00008 0.00002 1.99244 A42 2.00240 0.00000 0.00009 -0.00009 0.00000 2.00240 A43 1.95672 0.00000 0.00006 -0.00009 -0.00003 1.95669 A44 1.94648 -0.00000 0.00008 -0.00007 0.00002 1.94650 A45 1.90377 0.00000 -0.00009 0.00002 -0.00006 1.90371 A46 1.90091 -0.00000 0.00008 -0.00002 0.00006 1.90097 A47 1.92683 -0.00000 -0.00005 0.00002 -0.00003 1.92680 A48 1.91261 0.00000 0.00000 0.00000 0.00001 1.91261 A49 1.87153 0.00000 -0.00003 0.00004 0.00000 1.87153 A50 1.90659 -0.00001 0.00003 -0.00013 -0.00010 1.90649 A51 1.92961 0.00000 0.00003 0.00002 0.00005 1.92966 A52 1.88882 0.00000 -0.00007 0.00001 -0.00006 1.88876 A53 1.96647 0.00000 -0.00002 0.00003 0.00001 1.96648 A54 1.87501 0.00000 -0.00001 0.00007 0.00007 1.87507 A55 1.89499 -0.00000 0.00004 0.00000 0.00004 1.89503 A56 1.98623 -0.00000 -0.00019 0.00004 -0.00015 1.98608 A57 1.93911 -0.00000 0.00001 -0.00006 -0.00005 1.93906 A58 1.89148 -0.00000 0.00009 -0.00005 0.00004 1.89152 A59 1.86737 0.00000 -0.00002 0.00002 0.00000 1.86737 A60 1.89549 0.00000 0.00019 -0.00001 0.00018 1.89567 A61 1.88116 0.00000 -0.00009 0.00007 -0.00002 1.88115 A62 2.17975 -0.00000 0.00015 -0.00008 0.00008 2.17983 A63 1.95895 0.00000 -0.00007 0.00002 -0.00005 1.95890 A64 2.14433 0.00000 -0.00008 0.00005 -0.00003 2.14430 A65 1.91315 0.00000 -0.00004 0.00004 -0.00000 1.91315 A66 1.89041 -0.00000 -0.00003 -0.00001 -0.00004 1.89036 A67 1.83535 0.00000 0.00001 -0.00000 0.00000 1.83535 A68 2.19761 0.00000 -0.00000 -0.00006 -0.00006 2.19755 A69 1.95582 0.00001 0.00004 0.00008 0.00013 1.95594 A70 2.12966 -0.00001 -0.00004 -0.00002 -0.00006 2.12960 A71 1.85810 -0.00000 -0.00004 0.00001 -0.00003 1.85807 A72 2.32875 -0.00007 0.00068 -0.00046 0.00021 2.32896 A73 1.84460 -0.00002 -0.00041 0.00005 -0.00033 1.84427 A74 0.50670 -0.00005 0.00627 -0.00026 0.00603 0.51274 A75 2.77737 0.00002 0.01276 0.00039 0.01316 2.79053 A76 2.61563 0.00005 -0.00760 0.00032 -0.00733 2.60829 D1 3.09252 0.00000 -0.00034 -0.00019 -0.00054 3.09198 D2 -1.06552 0.00000 -0.00035 -0.00017 -0.00051 -1.06603 D3 0.98184 -0.00000 -0.00025 -0.00022 -0.00046 0.98137 D4 -1.07639 0.00000 -0.00040 -0.00019 -0.00059 -1.07698 D5 1.04877 0.00000 -0.00040 -0.00017 -0.00057 1.04820 D6 3.09612 -0.00000 -0.00030 -0.00022 -0.00052 3.09560 D7 0.96355 0.00000 -0.00037 -0.00020 -0.00057 0.96299 D8 3.08870 0.00000 -0.00037 -0.00018 -0.00055 3.08816 D9 -1.14713 -0.00000 -0.00027 -0.00022 -0.00050 -1.14762 D10 3.13914 -0.00000 -0.00056 -0.00014 -0.00071 3.13844 D11 -1.02289 0.00000 -0.00030 -0.00009 -0.00039 -1.02328 D12 0.98566 0.00000 -0.00038 -0.00004 -0.00041 0.98525 D13 1.01207 -0.00000 -0.00054 -0.00013 -0.00067 1.01140 D14 3.13322 0.00000 -0.00027 -0.00007 -0.00035 3.13287 D15 -1.14142 0.00000 -0.00035 -0.00002 -0.00037 -1.14179 D16 -1.00936 -0.00000 -0.00051 -0.00013 -0.00064 -1.01000 D17 1.11179 0.00000 -0.00025 -0.00007 -0.00032 1.11147 D18 3.12034 0.00000 -0.00033 -0.00002 -0.00034 3.12000 D19 2.99576 -0.00000 -0.00105 -0.00016 -0.00121 2.99455 D20 -1.11126 -0.00000 -0.00090 -0.00025 -0.00115 -1.11240 D21 0.96082 0.00000 -0.00092 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0.00028 -0.00007 -1.14123 D40 0.84748 0.00000 -0.00041 0.00027 -0.00015 0.84733 D41 0.93002 0.00000 -0.00049 0.00038 -0.00011 0.92991 D42 2.91866 0.00000 -0.00055 0.00037 -0.00018 2.91847 D43 3.01525 0.00000 0.00025 0.00017 0.00041 3.01566 D44 -0.13011 0.00000 0.00036 0.00014 0.00050 -0.12961 D45 3.11256 -0.00001 -0.00033 -0.00027 -0.00055 3.11201 D46 -3.05507 -0.00001 0.00463 0.00025 0.00483 -3.05024 D47 -0.01170 -0.00001 -0.00028 -0.00051 -0.00074 -0.01244 D48 0.10386 -0.00001 0.00468 0.00001 0.00464 0.10850 D49 0.14917 0.00000 -0.00046 0.00037 -0.00009 0.14908 D50 2.33275 -0.00000 -0.00025 0.00016 -0.00009 2.33265 D51 -2.98921 0.00000 -0.00056 0.00040 -0.00016 -2.98937 D52 -0.80564 -0.00001 -0.00034 0.00018 -0.00016 -0.80580 D53 2.53445 0.00001 0.00091 -0.00004 0.00087 2.53532 D54 0.24182 0.00000 0.00063 0.00026 0.00089 0.24271 D55 -0.61066 0.00001 0.00102 -0.00007 0.00095 -0.60972 D56 -2.90329 0.00000 0.00074 0.00023 0.00097 -2.90232 D57 2.94972 -0.00002 -0.02108 -0.00200 -0.02313 2.92659 D58 0.06204 -0.00000 0.00033 -0.00056 -0.00026 0.06177 D59 -0.67393 -0.00001 -0.01697 0.00177 -0.01521 -0.68914 D60 -0.36752 0.00001 0.00593 0.00343 0.00931 -0.35821 D61 -3.04416 0.00000 -0.00019 0.00012 -0.00007 -3.04423 D62 1.06550 0.00000 -0.00021 0.00015 -0.00005 1.06545 D63 -1.00783 -0.00000 -0.00022 0.00014 -0.00009 -1.00791 D64 -0.91137 -0.00000 -0.00026 0.00012 -0.00014 -0.91151 D65 -3.08490 -0.00000 -0.00027 0.00016 -0.00012 -3.08501 D66 1.12496 -0.00000 -0.00029 0.00014 -0.00015 1.12481 D67 1.12601 0.00000 -0.00030 0.00017 -0.00013 1.12588 D68 -1.04752 0.00000 -0.00031 0.00020 -0.00011 -1.04763 D69 -3.12084 -0.00000 -0.00033 0.00019 -0.00015 -3.12099 D70 -3.07555 0.00000 -0.00116 -0.00015 -0.00130 -3.07686 D71 1.09862 0.00000 -0.00101 -0.00016 -0.00117 1.09746 D72 -0.96501 0.00000 -0.00097 -0.00017 -0.00114 -0.96615 D73 1.08817 0.00000 -0.00107 -0.00015 -0.00122 1.08696 D74 -1.02083 0.00000 -0.00093 -0.00016 -0.00108 -1.02192 D75 -3.08447 -0.00000 -0.00088 -0.00017 -0.00106 -3.08553 D76 -0.96937 -0.00000 -0.00100 -0.00021 -0.00121 -0.97058 D77 -3.07838 -0.00000 -0.00086 -0.00022 -0.00107 -3.07945 D78 1.14117 -0.00000 -0.00081 -0.00023 -0.00105 1.14012 D79 -1.87553 0.00001 0.00036 0.00085 0.00121 -1.87432 D80 1.24755 0.00000 0.00039 0.00072 0.00111 1.24866 D81 0.27627 0.00001 0.00041 0.00080 0.00121 0.27748 D82 -2.88384 0.00000 0.00044 0.00067 0.00111 -2.88273 D83 2.36258 0.00001 0.00043 0.00087 0.00130 2.36388 D84 -0.79753 0.00000 0.00047 0.00074 0.00120 -0.79633 D85 -2.94600 -0.00000 -0.00008 0.00045 0.00037 -2.94563 D86 1.34357 -0.00000 -0.00005 0.00043 0.00039 1.34396 D87 1.19826 0.00001 -0.00012 0.00058 0.00045 1.19872 D88 -0.79536 0.00000 -0.00009 0.00057 0.00047 -0.79488 D89 -0.87642 0.00000 -0.00013 0.00047 0.00034 -0.87608 D90 -2.87004 0.00000 -0.00009 0.00046 0.00036 -2.86968 D91 -2.24400 0.00000 0.00017 0.00029 0.00046 -2.24354 D92 0.91229 0.00001 -0.00008 0.00042 0.00034 0.91263 D93 -0.09531 0.00000 0.00005 0.00025 0.00031 -0.09500 D94 3.06099 0.00000 -0.00020 0.00038 0.00019 3.06118 D95 1.93088 0.00001 0.00004 0.00034 0.00038 1.93126 D96 -1.19600 0.00001 -0.00021 0.00047 0.00026 -1.19574 D97 -3.10838 0.00000 0.00002 0.00013 0.00015 -3.10823 D98 0.01513 -0.00000 0.00006 0.00000 0.00006 0.01519 D99 2.95487 -0.00000 -0.02008 -0.00099 -0.02102 2.93384 D100 3.13021 -0.00002 -0.00003 -0.00009 -0.00016 3.13005 D101 -0.17268 0.00000 -0.02032 -0.00086 -0.02114 -0.19382 D102 0.00267 -0.00002 -0.00027 0.00004 -0.00028 0.00239 D103 -0.04301 0.00002 0.04021 0.00571 0.04590 0.00289 D104 -0.39639 0.00001 0.00291 0.00366 0.00664 -0.38975 D105 -2.84417 0.00002 0.02429 0.00129 0.02566 -2.81850 D106 0.03331 0.00000 -0.00269 -0.00033 -0.00293 0.03038 Item Value Threshold Converged? Maximum Force 0.000074 0.002500 YES RMS Force 0.000011 0.001667 YES Maximum Displacement 0.273152 0.010000 NO RMS Displacement 0.096331 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531447 0.000000 3 C 1.532039 2.551634 0.000000 4 C 2.565328 1.546475 3.934460 0.000000 5 N 2.447577 3.820769 1.452444 5.012466 0.000000 6 C 3.889914 2.511577 5.060863 1.530128 6.297288 7 N 3.037823 2.474488 4.421071 1.458749 5.299761 8 C 3.635385 4.887626 2.359301 6.185227 1.279910 9 O 4.778830 3.384046 5.892048 2.438774 7.153691 10 O 4.357532 3.027600 5.393119 2.401071 6.640813 11 N 4.737462 6.113532 3.656719 7.294480 2.323018 12 N 4.348131 5.302602 2.855003 6.755436 2.404121 13 C 16.164309 14.714473 16.883070 14.133244 18.251784 14 C 17.544121 16.078778 18.219032 15.535814 19.604855 15 C 15.627565 14.216636 16.265474 13.744812 17.613585 16 C 18.208733 16.724394 18.957692 16.083742 20.350396 17 N 17.511276 16.034763 18.082565 15.611324 19.489315 18 C 14.278682 12.894169 14.950959 12.400576 16.275865 19 O 18.422581 16.916281 19.158026 16.284435 20.569987 20 O 18.662152 17.201185 19.486240 16.471728 20.852010 21 O 14.102713 12.781526 14.779473 12.293449 16.055280 22 O 13.343426 11.914962 14.039991 11.396789 15.396247 23 H 1.098420 2.165909 2.149775 2.824708 2.665816 24 H 1.093999 2.162216 2.155250 2.771483 2.673908 25 H 2.171003 1.097345 2.814894 2.163832 4.143963 26 H 2.170520 1.100556 2.775016 2.159390 4.119014 27 H 2.158250 2.776318 1.104351 4.200882 2.112859 28 H 2.160537 2.759680 1.108787 4.219576 2.134776 29 H 2.747488 2.155009 4.196211 1.097101 5.094142 30 H 3.906108 3.357651 5.355054 2.038776 6.157891 31 H 3.537604 2.773502 4.724625 2.025176 5.705478 32 H 5.257802 3.852122 6.224563 3.228525 7.522888 33 H 4.652156 6.129537 3.844711 7.151309 2.396156 34 H 5.529620 6.859536 4.340170 8.093786 3.082286 35 H 5.173496 6.124597 3.730199 7.565926 3.186618 36 H 4.007728 4.711804 2.509453 6.223283 2.616330 37 H 16.331209 14.900755 17.129153 14.224579 18.473371 38 H 15.500214 14.025074 16.227966 13.433633 17.615419 39 H 18.214824 16.773525 18.881597 16.239626 20.248818 40 H 16.347268 14.969773 16.978238 14.503700 18.299939 41 H 15.635239 14.214321 16.184752 13.845342 17.551410 42 H 18.479125 17.002423 19.023674 16.601555 20.433188 43 H 17.187877 15.690664 17.765526 15.257742 19.188256 44 H 19.106544 17.637480 19.966426 16.859699 21.335041 45 H 12.510152 11.104427 13.233645 10.568895 14.570058 6 7 8 9 10 6 C 0.000000 7 N 2.486073 0.000000 8 C 7.385614 6.543587 0.000000 9 O 1.212474 2.831277 8.245244 0.000000 10 O 1.356811 3.664481 7.624443 2.252897 0.000000 11 N 8.582060 7.554897 1.401679 9.469099 8.819405 12 N 7.759281 7.258399 1.396673 8.575104 7.893217 13 C 12.642628 14.966681 18.992267 12.242235 11.907875 14 C 14.033191 16.348700 20.319897 13.588449 13.329405 15 C 12.292278 14.698134 18.285046 12.019675 11.433567 16 C 14.567568 16.787677 21.126034 14.027642 13.968349 17 N 14.107093 16.442163 20.145700 13.645077 13.420858 18 C 10.975189 13.390503 16.965404 10.776217 10.065036 19 O 14.757396 16.918244 21.353554 14.133897 14.250190 20 O 14.974381 17.161962 21.665631 14.463581 14.356889 21 O 10.931984 13.351900 16.725797 10.859488 9.922442 22 O 9.931516 12.323770 16.124994 9.641416 9.114548 23 H 4.165945 3.448277 3.801957 5.202117 4.412018 24 H 4.220206 2.676213 3.938845 4.946312 4.945286 25 H 2.642909 3.405188 5.041957 3.632681 2.646121 26 H 2.778800 2.692491 5.103110 3.303188 3.497987 27 H 5.194426 4.519914 2.789464 5.838358 5.676661 28 H 5.125909 5.007110 2.625539 6.032325 5.189670 29 H 2.132426 2.085006 6.267774 3.180914 2.536717 30 H 2.734254 1.019112 7.421171 2.933646 3.871527 31 H 2.591345 1.020544 6.898138 2.538318 3.910071 32 H 1.879060 4.349441 8.474030 2.280326 0.976137 33 H 8.533938 7.271950 1.990076 9.414834 8.853763 34 H 9.358320 8.290893 2.031292 10.187916 9.638620 35 H 8.540835 8.148363 2.033993 9.406376 8.559617 36 H 7.085595 6.845544 2.038767 7.878320 7.163863 37 H 12.749650 15.030811 19.257680 12.362890 12.015085 38 H 11.923910 14.211265 18.378752 11.451330 11.269020 39 H 14.755123 17.100521 20.942873 14.372253 13.985280 40 H 13.080058 15.497859 18.949220 12.870993 12.160596 41 H 12.390880 14.816816 18.172387 12.105772 11.543495 42 H 15.097882 17.430622 21.069653 14.627838 14.414802 43 H 13.741647 16.025567 19.865151 13.206859 13.138476 44 H 15.360648 17.480181 22.180516 14.792378 14.812160 45 H 9.126675 11.530273 15.311217 8.904281 8.260814 11 12 13 14 15 11 N 0.000000 12 N 2.322881 0.000000 13 C 20.273348 18.784271 0.000000 14 C 21.618614 20.059577 1.546107 0.000000 15 C 19.546544 18.021724 1.536602 2.548537 0.000000 16 C 22.432868 20.923294 2.508742 1.530962 3.883299 17 N 21.469069 19.794652 2.469840 1.458119 2.982062 18 C 18.205048 16.752131 2.553101 3.913184 1.511144 19 O 22.683391 21.136317 3.384866 2.436011 4.760722 20 O 22.944118 21.531559 3.010328 2.397708 4.362904 21 O 17.919213 16.538423 3.568016 4.877042 2.428307 22 O 17.395747 15.930576 2.894717 4.319432 2.383187 23 H 4.720506 4.644133 16.253675 17.672072 15.674627 24 H 4.888725 4.826282 16.766137 18.144582 16.308572 25 H 6.305679 5.259800 14.127225 15.491770 13.538459 26 H 6.398427 5.359918 14.726979 16.038482 14.275783 27 H 4.118947 2.990205 16.911588 18.201865 16.338475 28 H 3.951834 2.709784 16.367831 17.694710 15.669506 29 H 7.260575 6.949121 14.293825 15.739296 13.862804 30 H 8.364280 8.197292 14.789397 16.189610 14.589149 31 H 7.981400 7.490228 14.770675 16.105967 14.556478 32 H 9.704029 8.654394 10.969579 12.381127 10.526572 33 H 1.014449 3.192847 20.515104 21.887607 19.835265 34 H 1.015821 2.512524 21.000979 22.319784 20.271203 35 H 2.460500 1.013696 19.248202 20.518089 18.420902 36 H 3.219821 1.011740 17.838731 19.098239 17.075282 37 H 20.513741 19.122490 1.095517 2.167408 2.175941 38 H 19.680176 18.179492 1.096381 2.166022 2.166245 39 H 22.221412 20.675925 2.157440 1.097062 2.748847 40 H 20.183940 18.683554 2.183443 2.830197 1.093728 41 H 19.455020 17.830936 2.150677 2.729481 1.096382 42 H 22.396543 20.688410 3.351403 2.039930 3.834145 43 H 21.207073 19.520351 2.791750 2.025474 3.510489 44 H 23.463874 22.075763 3.838045 3.228682 5.263182 45 H 16.563301 15.155290 3.793695 5.259892 3.206096 16 17 18 19 20 16 C 0.000000 17 N 2.488134 0.000000 18 C 5.061475 4.354341 0.000000 19 O 1.211607 2.826373 5.886949 0.000000 20 O 1.354753 3.665270 5.406983 2.254895 0.000000 21 O 6.033827 5.396968 1.210990 6.950297 6.204849 22 O 5.258464 4.610568 1.360570 5.863261 5.740314 23 H 18.362251 17.705912 14.279872 18.642809 18.752956 24 H 18.737338 18.134167 14.969861 18.910975 19.174962 25 H 16.217662 15.426043 12.205132 16.457236 16.708189 26 H 16.655753 15.917957 13.016522 16.773502 17.200908 27 H 18.912173 17.999619 15.077440 19.045875 19.499501 28 H 18.505030 17.531413 14.356770 18.744171 19.049656 29 H 16.310720 15.891087 12.466415 16.583932 16.625707 30 H 16.563586 16.366119 13.275262 16.705411 16.869284 31 H 16.508609 16.141279 13.306883 16.570613 16.939251 32 H 13.009308 12.467846 9.180590 13.279748 13.416381 33 H 22.655168 21.793752 18.470127 22.906759 23.123536 34 H 23.139971 22.121090 18.955650 23.361512 23.689361 35 H 21.434620 20.240864 17.150600 21.682193 22.042528 36 H 19.969321 18.812733 15.824462 20.175212 20.597999 37 H 2.669940 3.405365 2.834878 3.674588 2.650013 38 H 2.768219 2.711176 2.772089 3.303893 3.458781 39 H 2.133963 2.085401 4.183064 3.175213 2.541691 40 H 4.194521 3.401843 2.108514 5.214904 4.465616 41 H 4.171106 2.580123 2.131496 4.870780 4.918450 42 H 2.764769 1.018752 5.271202 2.967230 3.899946 43 H 2.574581 1.020527 4.696079 2.507475 3.892539 44 H 1.880967 4.355142 6.243365 2.290264 0.976303 45 H 6.160665 5.582766 1.876236 6.771511 6.550314 21 22 23 24 25 21 O 0.000000 22 O 2.250493 0.000000 23 H 14.015449 13.414006 0.000000 24 H 14.832622 13.988382 1.757950 0.000000 25 H 12.045959 11.284494 2.505917 3.072617 0.000000 26 H 13.000155 11.972934 3.077735 2.538813 1.762271 27 H 14.990824 14.108030 3.059149 2.500849 3.148967 28 H 14.147505 13.502854 2.506118 3.064528 2.568868 29 H 12.259653 11.540488 2.558324 3.023517 2.519650 30 H 13.230312 12.212948 4.127083 3.520338 4.176646 31 H 13.358780 12.179124 4.166015 3.164978 3.696682 32 H 9.096346 8.191764 5.371735 5.825924 3.439383 33 H 18.178224 17.643388 4.555160 4.622642 6.451517 34 H 18.698009 18.131936 5.629621 5.621465 7.069543 35 H 16.889366 16.388235 5.327095 5.708652 5.970184 36 H 15.636345 14.995203 4.398569 4.632888 4.551302 37 H 3.621461 3.253540 16.368886 16.907394 14.340376 38 H 3.918640 2.563006 15.644023 16.064696 13.484703 39 H 4.947530 4.880831 18.294586 18.847501 16.147148 40 H 2.543699 3.286009 16.340656 17.056694 14.256524 41 H 3.061441 2.708731 15.736500 16.338206 13.513342 42 H 6.250794 5.610863 18.684172 19.107094 16.387112 43 H 5.835165 4.656430 17.435885 17.770443 15.130867 44 H 7.062461 6.452651 19.218645 19.574571 17.194044 45 H 2.267811 0.975720 12.540918 13.165785 10.462642 26 27 28 29 30 26 H 0.000000 27 H 2.543529 0.000000 28 H 3.061830 1.767998 0.000000 29 H 3.054054 4.710527 4.412395 0.000000 30 H 3.655379 5.519250 5.916110 2.327370 0.000000 31 H 2.576456 4.584825 5.314554 2.917174 1.618364 32 H 4.142417 6.416139 5.975732 3.453678 4.474777 33 H 6.477653 4.371229 4.334763 7.053706 8.010779 34 H 7.022258 4.596924 4.640244 8.140293 9.131029 35 H 6.252796 3.968775 3.418406 7.677179 9.065793 36 H 4.708190 2.545906 2.102021 6.490235 7.805690 37 H 14.971195 17.206130 16.642112 14.323339 14.784624 38 H 13.983522 16.208193 15.755615 13.655030 14.039570 39 H 16.780930 18.907839 18.320539 16.390411 16.937134 40 H 15.080495 17.098330 16.348060 14.562537 15.379775 41 H 14.211149 16.205239 15.561665 14.026480 14.777268 42 H 16.868219 18.925024 18.461170 16.891961 17.363513 43 H 15.517201 17.631529 17.257805 15.595434 15.951887 44 H 17.613705 19.956963 19.573360 17.034191 17.154266 45 H 11.217613 13.347300 12.695796 10.666589 11.414865 31 32 33 34 35 31 H 0.000000 32 H 4.436451 0.000000 33 H 7.760397 9.773704 0.000000 34 H 8.636555 10.498565 1.675258 0.000000 35 H 8.425026 9.313509 3.448909 2.525474 0.000000 36 H 7.018815 7.870724 4.001428 3.507444 1.680249 37 H 14.880928 11.092989 20.709279 21.275507 19.595844 38 H 13.964295 10.312514 19.911535 20.392171 18.684294 39 H 16.902665 13.054410 22.499247 22.936175 21.097116 40 H 15.404137 11.280924 20.478604 20.922456 19.042303 41 H 14.628110 10.632088 19.791768 20.140248 18.217263 42 H 17.115476 13.462636 22.738212 23.035100 21.122854 43 H 15.671862 12.173634 21.521456 21.841491 20.005684 44 H 17.231164 13.869600 23.617849 24.207855 22.618087 45 H 11.436527 7.357105 16.793522 17.320102 15.609352 36 37 38 39 40 36 H 0.000000 37 H 18.198540 0.000000 38 H 17.230210 1.764598 0.000000 39 H 19.719726 2.505307 3.059528 0.000000 40 H 17.747249 2.519595 3.080953 2.583685 0.000000 41 H 16.865318 3.065345 2.512676 3.021686 1.769382 42 H 19.701102 4.176815 3.679768 2.312031 4.056134 43 H 18.535393 3.727342 2.625362 2.913836 4.144415 44 H 21.146823 3.453601 4.104796 3.458917 5.425589 45 H 14.235806 3.998317 3.472058 5.773172 3.973952 41 42 43 44 45 41 H 0.000000 42 H 3.408330 0.000000 43 H 3.084128 1.619577 0.000000 44 H 5.792702 4.515998 4.419937 0.000000 45 H 3.560492 6.579674 5.621112 7.240299 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.621032 0.596610 -0.277684 2 6 0 6.153800 0.746741 0.134651 3 6 0 8.348542 -0.500779 0.505648 4 6 0 5.435724 1.899925 -0.604348 5 7 0 9.729956 -0.596710 0.067370 6 6 0 3.937939 1.847983 -0.295748 7 7 0 6.032859 3.186174 -0.262378 8 6 0 10.419774 -1.624781 0.392007 9 8 0 3.348670 2.615704 0.434635 10 8 0 3.316687 0.815876 -0.920039 11 7 0 11.701392 -1.806878 -0.145581 12 7 0 10.060813 -2.656312 1.262515 13 6 0 -8.517187 -0.320547 -0.237806 14 6 0 -9.870448 -0.530535 0.479856 15 6 0 -7.840044 -1.659916 -0.567523 16 6 0 -10.562223 0.823539 0.658122 17 7 0 -9.676782 -1.233285 1.742688 18 6 0 -6.471256 -1.513875 -1.190937 19 8 0 -10.675699 1.410501 1.711967 20 8 0 -11.025570 1.320768 -0.513812 21 8 0 -6.096506 -2.042971 -2.213735 22 8 0 -5.657036 -0.710607 -0.454079 23 1 0 7.684176 0.360592 -1.348588 24 1 0 8.144328 1.546751 -0.135462 25 1 0 5.608226 -0.186116 -0.055854 26 1 0 6.083785 0.936716 1.216424 27 1 0 8.296000 -0.263813 1.582996 28 1 0 7.799768 -1.455302 0.374722 29 1 0 5.553761 1.737045 -1.682851 30 1 0 5.639872 3.912309 -0.859770 31 1 0 5.738729 3.433621 0.683015 32 1 0 2.382037 0.852535 -0.640884 33 1 0 11.983225 -0.975657 -0.654254 34 1 0 12.396338 -2.066216 0.548454 35 1 0 10.415116 -3.567481 0.994520 36 1 0 9.078298 -2.685201 1.502198 37 1 0 -8.683221 0.258774 -1.152671 38 1 0 -7.860629 0.273936 0.408392 39 1 0 -10.510114 -1.143809 -0.166879 40 1 0 -8.446805 -2.247297 -1.262552 41 1 0 -7.742321 -2.235497 0.360492 42 1 0 -10.579339 -1.528068 2.111945 43 1 0 -9.312688 -0.569114 2.426639 44 1 0 -11.418883 2.190563 -0.309045 45 1 0 -4.805609 -0.690529 -0.930205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4440256 0.0228679 0.0222952 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1485.1885245654 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14274412 A.U. after 10 cycles Convg = 0.4588D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000092848 RMS 0.000012411 Step number 42 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 6.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00052 0.00134 0.00183 0.00227 Eigenvalues --- 0.00236 0.00241 0.00274 0.00352 0.00368 Eigenvalues --- 0.00502 0.00581 0.00972 0.01410 0.01603 Eigenvalues --- 0.02022 0.02771 0.02796 0.02900 0.02995 Eigenvalues --- 0.03259 0.03415 0.03525 0.03594 0.03713 Eigenvalues --- 0.03765 0.03818 0.03959 0.04179 0.04328 Eigenvalues --- 0.04563 0.04613 0.04638 0.04670 0.04741 Eigenvalues --- 0.04760 0.04838 0.05021 0.05327 0.05440 Eigenvalues --- 0.05758 0.05991 0.06116 0.06580 0.06640 Eigenvalues --- 0.08090 0.08303 0.08324 0.09769 0.11455 Eigenvalues --- 0.12038 0.12213 0.12249 0.12295 0.13091 Eigenvalues --- 0.13282 0.14105 0.15737 0.15849 0.15927 Eigenvalues --- 0.15972 0.16013 0.16027 0.16062 0.16123 Eigenvalues --- 0.16400 0.16702 0.17321 0.17602 0.17784 Eigenvalues --- 0.19060 0.19557 0.21675 0.21924 0.22101 Eigenvalues --- 0.22250 0.23154 0.24242 0.24728 0.24945 Eigenvalues --- 0.25015 0.25309 0.25615 0.26258 0.27180 Eigenvalues --- 0.27359 0.27436 0.27576 0.27838 0.28113 Eigenvalues --- 0.29493 0.33760 0.34242 0.34272 0.34295 Eigenvalues --- 0.34311 0.34368 0.34390 0.34396 0.34418 Eigenvalues --- 0.34424 0.34450 0.34505 0.34807 0.35701 Eigenvalues --- 0.36647 0.37621 0.37962 0.43989 0.43994 Eigenvalues --- 0.44014 0.44214 0.46504 0.48526 0.52404 Eigenvalues --- 0.58786 0.60934 0.61164 0.61870 0.63287 Eigenvalues --- 0.67160 0.75101 0.76782 0.78543 0.88566 Eigenvalues --- 0.90845 0.93905 0.94535 1.003511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.440 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.12098 -1.11061 -0.01037 Cosine: 0.504 > 0.500 Length: 30.587 GDIIS step was calculated using 3 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.05026168 RMS(Int)= 0.02716356 Iteration 2 RMS(Cart)= 0.04339310 RMS(Int)= 0.00838930 Iteration 3 RMS(Cart)= 0.01940113 RMS(Int)= 0.00006868 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00006868 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89401 -0.00000 -0.00004 -0.00000 -0.00004 2.89397 R2 2.89513 -0.00000 -0.00002 -0.00003 -0.00005 2.89508 R3 2.07571 -0.00000 -0.00000 -0.00000 -0.00001 2.07570 R4 2.06736 0.00000 0.00002 0.00001 0.00003 2.06739 R5 2.92242 -0.00001 0.00006 -0.00005 0.00001 2.92243 R6 2.07368 -0.00000 -0.00001 0.00001 -0.00001 2.07367 R7 2.07975 0.00000 -0.00001 0.00001 0.00000 2.07975 R8 2.74472 0.00003 0.00004 0.00007 0.00010 2.74482 R9 2.08692 0.00000 0.00005 0.00000 0.00005 2.08697 R10 2.09530 -0.00000 0.00001 -0.00002 -0.00001 2.09529 R11 2.89152 0.00003 -0.00010 0.00010 -0.00000 2.89152 R12 2.75664 -0.00001 0.00001 -0.00002 -0.00001 2.75663 R13 2.07322 0.00000 0.00001 -0.00001 0.00000 2.07322 R14 2.41868 0.00000 0.00003 -0.00002 0.00001 2.41869 R15 2.29124 0.00000 -0.00001 -0.00000 -0.00001 2.29123 R16 2.56400 -0.00002 0.00004 -0.00005 -0.00000 2.56400 R17 1.92584 -0.00000 0.00000 0.00000 0.00001 1.92585 R18 1.92855 -0.00000 -0.00000 -0.00000 -0.00001 1.92854 R19 2.64879 0.00002 0.00005 -0.00002 0.00003 2.64882 R20 2.63933 0.00002 -0.00018 0.00010 -0.00008 2.63925 R21 1.84463 0.00004 -0.00015 0.00010 -0.00001 1.84462 R22 15.61068 0.00000 0.48973 0.00724 0.49692 16.10759 R23 1.91703 0.00001 -0.00003 0.00002 -0.00001 1.91702 R24 1.91962 0.00001 -0.00002 0.00002 -0.00001 1.91962 R25 1.91561 0.00000 -0.00003 0.00001 -0.00002 1.91559 R26 1.91191 0.00000 -0.00001 0.00000 -0.00001 1.91190 R27 2.92172 0.00000 0.00001 0.00001 0.00002 2.92174 R28 2.90376 0.00001 -0.00001 0.00004 0.00003 2.90378 R29 2.07023 0.00000 0.00002 0.00000 0.00003 2.07025 R30 2.07186 0.00000 -0.00001 0.00001 -0.00000 2.07186 R31 2.89310 0.00002 -0.00014 0.00009 -0.00005 2.89305 R32 2.75544 -0.00001 0.00005 -0.00003 0.00003 2.75547 R33 2.07315 -0.00000 -0.00001 -0.00001 -0.00002 2.07313 R34 2.85565 0.00000 0.00000 -0.00002 -0.00002 2.85563 R35 2.06685 -0.00000 -0.00000 -0.00001 -0.00001 2.06684 R36 2.07186 -0.00000 -0.00002 -0.00000 -0.00002 2.07184 R37 2.28961 0.00002 -0.00002 0.00003 0.00001 2.28961 R38 2.56011 -0.00009 0.00014 -0.00017 -0.00003 2.56008 R39 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 R40 1.92852 -0.00000 -0.00000 0.00000 0.00000 1.92852 R41 2.28844 0.00001 0.00002 0.00002 0.00004 2.28848 R42 2.57111 -0.00002 -0.00009 -0.00003 -0.00012 2.57099 R43 1.84495 0.00002 -0.00005 0.00003 -0.00002 1.84493 R44 15.48019 0.00002 0.47399 0.00734 0.48138 15.96157 R45 1.84384 -0.00001 0.00011 -0.00005 0.00003 1.84388 A1 1.96872 -0.00000 0.00003 -0.00002 0.00001 1.96873 A2 1.91627 0.00000 -0.00002 0.00003 0.00001 1.91628 A3 1.91573 0.00000 0.00005 -0.00003 0.00002 1.91575 A4 1.89366 0.00000 -0.00005 0.00002 -0.00003 1.89363 A5 1.90550 0.00000 -0.00002 -0.00001 -0.00003 1.90547 A6 1.86070 -0.00000 0.00001 0.00002 0.00003 1.86073 A7 1.97067 0.00000 -0.00005 0.00003 -0.00002 1.97065 A8 1.92437 -0.00000 0.00001 0.00000 0.00001 1.92438 A9 1.92040 -0.00000 0.00005 -0.00003 0.00002 1.92042 A10 1.89663 -0.00000 0.00004 0.00003 0.00007 1.89670 A11 1.88751 -0.00000 -0.00006 -0.00003 -0.00009 1.88742 A12 1.86059 0.00000 0.00002 -0.00001 0.00001 1.86060 A13 1.92268 0.00000 0.00004 -0.00000 0.00004 1.92272 A14 1.89917 -0.00000 -0.00002 -0.00002 -0.00004 1.89913 A15 1.89783 0.00000 0.00004 0.00004 0.00007 1.89790 A16 1.93242 0.00000 0.00028 0.00000 0.00029 1.93271 A17 1.95869 -0.00001 -0.00031 -0.00005 -0.00036 1.95833 A18 1.85081 0.00000 -0.00003 0.00003 0.00000 1.85081 A19 1.91010 0.00000 0.00010 -0.00001 0.00010 1.91019 A20 1.93415 -0.00000 -0.00008 -0.00004 -0.00011 1.93404 A21 1.88504 0.00000 -0.00005 0.00005 0.00001 1.88504 A22 1.96421 0.00000 0.00004 0.00002 0.00007 1.96428 A23 1.87396 -0.00000 -0.00009 0.00002 -0.00006 1.87389 A24 1.89370 -0.00000 0.00006 -0.00005 0.00001 1.89371 A25 2.08187 -0.00002 -0.00037 -0.00009 -0.00045 2.08142 A26 2.18429 -0.00001 0.00010 -0.00008 0.00003 2.18432 A27 1.96192 0.00001 -0.00014 0.00005 -0.00009 1.96183 A28 2.13684 0.00000 0.00004 0.00002 0.00006 2.13689 A29 1.91027 -0.00000 0.00001 -0.00002 -0.00001 1.91027 A30 1.88913 0.00000 -0.00009 -0.00000 -0.00009 1.88903 A31 1.83291 -0.00000 -0.00004 0.00003 -0.00001 1.83290 A32 2.09424 0.00000 0.00000 0.00002 0.00002 2.09426 A33 2.23041 -0.00000 -0.00015 -0.00004 -0.00018 2.23022 A34 1.95853 0.00000 0.00015 0.00002 0.00016 1.95869 A35 1.85278 0.00001 0.00008 0.00011 0.00025 1.85303 A36 2.20121 -0.00001 -0.01495 -0.00031 -0.01524 2.18597 A37 0.36466 -0.00001 -0.01275 -0.00025 -0.01296 0.35170 A38 1.91759 0.00000 -0.00007 0.00003 -0.00004 1.91755 A39 1.97866 -0.00001 0.00005 -0.00007 -0.00003 1.97864 A40 1.94090 -0.00001 0.00002 -0.00008 -0.00006 1.94084 A41 1.99244 0.00001 0.00002 0.00009 0.00011 1.99254 A42 2.00240 0.00000 0.00000 0.00002 0.00002 2.00242 A43 1.95669 0.00000 -0.00003 0.00004 0.00001 1.95669 A44 1.94650 -0.00000 0.00002 -0.00002 0.00000 1.94650 A45 1.90371 0.00000 -0.00007 0.00004 -0.00003 1.90368 A46 1.90097 -0.00000 0.00007 -0.00005 0.00002 1.90100 A47 1.92680 -0.00000 -0.00003 0.00002 -0.00001 1.92679 A48 1.91261 0.00000 0.00001 0.00001 0.00002 1.91263 A49 1.87153 -0.00000 0.00000 -0.00000 0.00000 1.87154 A50 1.90649 -0.00000 -0.00011 -0.00005 -0.00016 1.90633 A51 1.92966 -0.00000 0.00006 -0.00003 0.00003 1.92969 A52 1.88876 0.00000 -0.00007 0.00006 -0.00002 1.88874 A53 1.96648 0.00000 0.00001 -0.00005 -0.00004 1.96644 A54 1.87507 0.00000 0.00007 0.00004 0.00011 1.87518 A55 1.89503 0.00000 0.00004 0.00004 0.00008 1.89511 A56 1.98608 0.00001 -0.00017 0.00005 -0.00012 1.98595 A57 1.93906 -0.00000 -0.00005 0.00002 -0.00003 1.93903 A58 1.89152 -0.00000 0.00004 -0.00003 0.00001 1.89153 A59 1.86737 -0.00000 0.00000 -0.00001 -0.00001 1.86736 A60 1.89567 -0.00000 0.00021 -0.00008 0.00013 1.89580 A61 1.88115 0.00000 -0.00002 0.00005 0.00003 1.88118 A62 2.17983 -0.00001 0.00009 -0.00010 -0.00002 2.17981 A63 1.95890 0.00001 -0.00005 0.00007 0.00002 1.95892 A64 2.14430 0.00001 -0.00003 0.00003 -0.00001 2.14429 A65 1.91315 0.00000 -0.00000 0.00001 0.00001 1.91316 A66 1.89036 -0.00000 -0.00005 -0.00001 -0.00005 1.89031 A67 1.83535 0.00000 0.00000 0.00007 0.00008 1.83543 A68 2.19755 -0.00000 -0.00007 -0.00002 -0.00009 2.19745 A69 1.95594 -0.00001 0.00014 -0.00009 0.00005 1.95599 A70 2.12960 0.00001 -0.00007 0.00011 0.00005 2.12965 A71 1.85807 0.00000 -0.00003 0.00006 0.00002 1.85809 A72 2.32896 -0.00005 0.00025 -0.00044 -0.00050 2.32847 A73 1.84427 0.00001 -0.00037 0.00024 0.00015 1.84443 A74 0.51274 -0.00007 0.00681 -0.00041 0.00658 0.51932 A75 2.79053 0.00001 0.01484 0.00029 0.01497 2.80550 A76 2.60829 0.00008 -0.00828 0.00049 -0.00792 2.60038 D1 3.09198 -0.00000 -0.00060 -0.00043 -0.00103 3.09095 D2 -1.06603 0.00000 -0.00058 -0.00036 -0.00094 -1.06697 D3 0.98137 -0.00000 -0.00052 -0.00039 -0.00092 0.98046 D4 -1.07698 -0.00000 -0.00067 -0.00040 -0.00106 -1.07804 D5 1.04820 0.00000 -0.00064 -0.00033 -0.00097 1.04722 D6 3.09560 -0.00000 -0.00058 -0.00036 -0.00095 3.09465 D7 0.96299 -0.00000 -0.00064 -0.00037 -0.00101 0.96197 D8 3.08816 0.00000 -0.00062 -0.00031 -0.00093 3.08723 D9 -1.14762 -0.00000 -0.00056 -0.00034 -0.00090 -1.14852 D10 3.13844 -0.00000 -0.00080 0.00006 -0.00074 3.13770 D11 -1.02328 0.00000 -0.00044 0.00005 -0.00039 -1.02366 D12 0.98525 0.00000 -0.00046 0.00010 -0.00036 0.98488 D13 1.01140 -0.00000 -0.00075 0.00002 -0.00073 1.01067 D14 3.13287 -0.00000 -0.00039 0.00001 -0.00038 3.13249 D15 -1.14179 0.00000 -0.00042 0.00006 -0.00036 -1.14215 D16 -1.01000 -0.00000 -0.00072 -0.00001 -0.00073 -1.01073 D17 1.11147 -0.00000 -0.00036 -0.00002 -0.00038 1.11110 D18 3.12000 0.00000 -0.00039 0.00003 -0.00035 3.11964 D19 2.99455 0.00000 -0.00137 0.00085 -0.00052 2.99403 D20 -1.11240 0.00000 -0.00129 0.00085 -0.00045 -1.11285 D21 0.95967 0.00000 -0.00130 0.00080 -0.00050 0.95917 D22 0.85381 -0.00000 -0.00138 0.00080 -0.00057 0.85324 D23 3.03005 0.00000 -0.00130 0.00080 -0.00050 3.02954 D24 -1.18107 -0.00000 -0.00130 0.00075 -0.00055 -1.18162 D25 -1.15943 0.00000 -0.00138 0.00081 -0.00057 -1.16000 D26 1.01681 0.00000 -0.00131 0.00081 -0.00050 1.01631 D27 3.08888 0.00000 -0.00131 0.00076 -0.00055 3.08833 D28 -2.88704 -0.00001 -0.00461 -0.00094 -0.00555 -2.89259 D29 1.29457 -0.00001 -0.00479 -0.00092 -0.00571 1.28886 D30 -0.76976 -0.00001 -0.00474 -0.00093 -0.00567 -0.77544 D31 1.85792 0.00000 0.00081 -0.00051 0.00030 1.85821 D32 -1.26598 0.00000 0.00059 -0.00010 0.00049 -1.26549 D33 -0.30072 0.00000 0.00081 -0.00048 0.00033 -0.30039 D34 2.85857 0.00000 0.00058 -0.00006 0.00052 2.85909 D35 -2.38339 0.00000 0.00076 -0.00044 0.00032 -2.38307 D36 0.77590 0.00001 0.00054 -0.00003 0.00051 0.77641 D37 2.99674 0.00000 -0.00019 0.00038 0.00019 2.99693 D38 -1.29789 0.00000 -0.00028 0.00041 0.00013 -1.29775 D39 -1.14123 0.00000 -0.00008 0.00036 0.00028 -1.14095 D40 0.84733 0.00000 -0.00017 0.00039 0.00022 0.84755 D41 0.92991 0.00000 -0.00012 0.00037 0.00025 0.93016 D42 2.91847 0.00000 -0.00021 0.00040 0.00019 2.91866 D43 3.01566 0.00000 0.00047 0.00002 0.00049 3.01615 D44 -0.12961 0.00000 0.00056 0.00011 0.00067 -0.12894 D45 3.11201 -0.00000 -0.00061 -0.00045 -0.00069 3.11133 D46 -3.05024 -0.00000 0.00545 0.00011 0.00518 -3.04505 D47 -0.01244 0.00000 -0.00083 -0.00005 -0.00050 -0.01294 D48 0.10850 0.00000 0.00523 0.00051 0.00537 0.11387 D49 0.14908 0.00001 -0.00010 0.00056 0.00045 0.14953 D50 2.33265 -0.00000 -0.00010 0.00042 0.00032 2.33297 D51 -2.98937 0.00001 -0.00018 0.00048 0.00030 -2.98907 D52 -0.80580 -0.00001 -0.00018 0.00034 0.00017 -0.80563 D53 2.53532 0.00001 0.00098 0.00012 0.00110 2.53641 D54 0.24271 -0.00000 0.00100 -0.00005 0.00096 0.24367 D55 -0.60972 0.00001 0.00107 0.00020 0.00127 -0.60845 D56 -2.90232 -0.00000 0.00109 0.00004 0.00113 -2.90120 D57 2.92659 -0.00002 -0.02607 -0.00202 -0.02837 2.89822 D58 0.06177 -0.00001 -0.00029 -0.00045 -0.00066 0.06111 D59 -0.68914 -0.00001 -0.01718 0.00072 -0.01648 -0.70561 D60 -0.35821 0.00000 0.01046 0.00252 0.01293 -0.34528 D61 -3.04423 -0.00000 -0.00009 -0.00021 -0.00030 -3.04453 D62 1.06545 0.00000 -0.00006 -0.00009 -0.00015 1.06529 D63 -1.00791 -0.00000 -0.00010 -0.00016 -0.00026 -1.00817 D64 -0.91151 -0.00000 -0.00016 -0.00017 -0.00033 -0.91184 D65 -3.08501 0.00000 -0.00013 -0.00006 -0.00019 -3.08520 D66 1.12481 -0.00000 -0.00017 -0.00012 -0.00030 1.12452 D67 1.12588 -0.00000 -0.00015 -0.00018 -0.00033 1.12554 D68 -1.04763 0.00000 -0.00013 -0.00006 -0.00019 -1.04782 D69 -3.12099 -0.00000 -0.00017 -0.00013 -0.00030 -3.12129 D70 -3.07686 0.00000 -0.00147 0.00070 -0.00077 -3.07763 D71 1.09746 0.00000 -0.00132 0.00066 -0.00065 1.09680 D72 -0.96615 0.00000 -0.00129 0.00061 -0.00068 -0.96683 D73 1.08696 0.00000 -0.00138 0.00065 -0.00073 1.08623 D74 -1.02192 0.00000 -0.00122 0.00062 -0.00061 -1.02252 D75 -3.08553 -0.00000 -0.00119 0.00056 -0.00063 -3.08616 D76 -0.97058 0.00000 -0.00137 0.00064 -0.00073 -0.97131 D77 -3.07945 0.00000 -0.00121 0.00060 -0.00061 -3.08006 D78 1.14012 -0.00000 -0.00118 0.00055 -0.00064 1.13949 D79 -1.87432 0.00001 0.00135 0.00056 0.00191 -1.87240 D80 1.24866 0.00000 0.00124 0.00044 0.00168 1.25034 D81 0.27748 0.00001 0.00135 0.00045 0.00181 0.27929 D82 -2.88273 0.00000 0.00124 0.00033 0.00157 -2.88115 D83 2.36388 0.00001 0.00146 0.00050 0.00196 2.36584 D84 -0.79633 0.00000 0.00135 0.00038 0.00172 -0.79461 D85 -2.94563 0.00000 0.00041 0.00050 0.00091 -2.94471 D86 1.34396 -0.00000 0.00043 0.00041 0.00085 1.34480 D87 1.19872 0.00001 0.00051 0.00062 0.00113 1.19985 D88 -0.79488 0.00000 0.00053 0.00053 0.00106 -0.79382 D89 -0.87608 0.00000 0.00038 0.00058 0.00096 -0.87512 D90 -2.86968 0.00000 0.00040 0.00049 0.00090 -2.86879 D91 -2.24354 0.00000 0.00051 0.00029 0.00081 -2.24274 D92 0.91263 0.00000 0.00037 0.00014 0.00052 0.91315 D93 -0.09500 0.00000 0.00034 0.00034 0.00068 -0.09432 D94 3.06118 0.00000 0.00020 0.00019 0.00039 3.06157 D95 1.93126 0.00001 0.00042 0.00035 0.00078 1.93204 D96 -1.19574 0.00000 0.00028 0.00021 0.00049 -1.19525 D97 -3.10823 0.00000 0.00017 0.00014 0.00031 -3.10792 D98 0.01519 -0.00000 0.00006 0.00001 0.00008 0.01526 D99 2.93384 0.00001 -0.02371 -0.00068 -0.02447 2.90937 D100 3.13005 -0.00002 -0.00018 0.00011 0.00002 3.13007 D101 -0.19382 0.00001 -0.02384 -0.00082 -0.02474 -0.21856 D102 0.00239 -0.00002 -0.00031 -0.00003 -0.00025 0.00213 D103 0.00289 0.00002 0.05173 0.00469 0.05632 0.05921 D104 -0.38975 0.00001 0.00745 0.00276 0.01036 -0.37940 D105 -2.81850 0.00002 0.02895 0.00134 0.03024 -2.78826 D106 0.03038 0.00000 -0.00330 -0.00022 -0.00322 0.02715 Item Value Threshold Converged? Maximum Force 0.000093 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.314972 0.010000 NO RMS Displacement 0.110508 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531423 0.000000 3 C 1.532011 2.551599 0.000000 4 C 2.565296 1.546483 3.934391 0.000000 5 N 2.447634 3.820805 1.452498 5.012485 0.000000 6 C 3.889904 2.511667 5.060942 1.530128 6.297361 7 N 3.037923 2.474395 4.420615 1.458746 5.299824 8 C 3.635876 4.887791 2.359041 6.185724 1.279915 9 O 4.779059 3.384270 5.892187 2.438785 7.154032 10 O 4.357047 3.027341 5.393009 2.401000 6.640376 11 N 4.738401 6.114106 3.656621 7.295638 2.323053 12 N 4.348198 5.302186 2.854207 6.755429 2.403980 13 C 16.428638 14.974789 17.150192 14.387609 18.521501 14 C 17.801673 16.332468 18.479624 15.783608 19.867983 15 C 15.887362 14.470148 16.529022 13.990759 17.881133 16 C 18.469680 16.982923 19.220897 16.337678 20.615240 17 N 17.753594 16.273008 18.330042 15.841040 19.739219 18 C 14.544803 13.153364 15.220901 12.651456 16.550066 19 O 18.673951 17.166247 19.412775 16.528551 20.825528 20 O 18.935778 17.471975 19.760216 16.740448 21.128167 21 O 14.374289 13.043725 15.054073 12.548068 16.335875 22 O 13.606885 12.173692 14.308538 11.645235 15.667312 23 H 1.098416 2.165893 2.149722 2.825164 2.665505 24 H 1.094016 2.162221 2.155218 2.771025 2.674267 25 H 2.170991 1.097341 2.815302 2.163890 4.144065 26 H 2.170515 1.100557 2.774606 2.159328 4.119022 27 H 2.158216 2.776438 1.104377 4.200588 2.113129 28 H 2.160563 2.759551 1.108781 4.219774 2.134567 29 H 2.747245 2.155021 4.196281 1.097103 5.093984 30 H 3.906223 3.357597 5.354713 2.038771 6.157998 31 H 3.537671 2.773257 4.723903 2.025106 5.705502 32 H 5.257287 3.851792 6.224261 3.228572 7.522329 33 H 4.652969 6.130146 3.844790 7.152327 2.396192 34 H 5.529674 6.859351 4.339930 8.093680 3.082377 35 H 5.175107 6.125583 3.729961 7.567994 3.186748 36 H 4.007768 4.711325 2.508615 6.223255 2.616212 37 H 16.605829 15.171291 17.404753 14.491616 18.751851 38 H 15.760767 14.282922 16.492386 13.684088 17.881370 39 H 18.475500 17.029193 19.144420 16.490567 20.515138 40 H 16.609946 15.224759 17.243597 14.752617 18.570500 41 H 15.881797 14.454306 16.436989 14.075404 17.807614 42 H 18.717947 17.237041 19.267422 16.828164 20.679539 43 H 17.426352 15.926110 18.010094 15.483500 19.434381 44 H 19.379887 17.908726 20.239970 17.129268 21.610269 45 H 12.778901 11.367932 13.507316 10.821675 14.846480 6 7 8 9 10 6 C 0.000000 7 N 2.486124 0.000000 8 C 7.386129 6.543025 0.000000 9 O 1.212469 2.831336 8.245247 0.000000 10 O 1.356809 3.664533 7.625451 2.252925 0.000000 11 N 8.583072 7.555484 1.401695 9.469766 8.820560 12 N 7.759435 7.256017 1.396631 8.573857 7.895176 13 C 12.893300 15.207716 19.266174 12.477020 12.172793 14 C 14.277760 16.582996 20.587460 13.817740 13.588380 15 C 12.531485 14.929568 18.557988 12.239171 11.689069 16 C 14.820082 17.029525 21.394354 14.267882 14.233228 17 N 14.333287 16.656816 20.401273 13.854914 13.662665 18 C 11.217928 13.626605 17.244971 10.997352 10.324585 19 O 15.001274 17.149986 21.612800 14.366884 14.505937 20 O 15.241155 17.420433 21.944285 14.718750 14.634612 21 O 11.175139 13.592357 17.011916 11.078529 10.182577 22 O 10.174204 12.556712 16.401279 9.864067 9.373547 23 H 4.166027 3.449322 3.803836 5.202456 4.411358 24 H 4.220019 2.675952 3.938547 4.946541 4.944615 25 H 2.642847 3.405131 5.043123 3.632647 2.645701 26 H 2.779113 2.692070 5.101823 3.303691 3.498030 27 H 5.194606 4.518718 2.787127 5.838549 5.676935 28 H 5.126060 5.006864 2.626539 6.032329 5.189760 29 H 2.132379 2.085011 6.269270 3.180807 2.536748 30 H 2.734187 1.019115 7.421029 2.933396 3.871685 31 H 2.591419 1.020541 6.896617 2.538538 3.910065 32 H 1.879221 4.349727 8.474632 2.280611 0.976132 33 H 8.534784 7.273278 1.990061 9.415911 8.853991 34 H 9.358369 8.289392 2.031286 10.187328 9.639443 35 H 8.542847 8.147968 2.034016 9.406647 8.563693 36 H 7.085748 6.843000 2.038739 7.876938 7.166035 37 H 13.012939 15.286182 19.539323 12.611281 12.291154 38 H 12.172113 14.448123 18.648936 11.685119 11.530686 39 H 15.001582 17.338334 21.213599 14.602374 14.246477 40 H 13.320717 15.733010 19.225109 13.091138 12.417435 41 H 12.613784 15.031246 18.435138 12.308163 11.783475 42 H 15.321027 17.642181 21.321699 14.834732 14.653716 43 H 13.965007 16.236105 20.116987 13.415147 13.376767 44 H 15.629112 17.740394 22.457840 15.050966 15.090261 45 H 9.372516 11.767148 15.592732 9.128076 8.523771 11 12 13 14 15 11 N 0.000000 12 N 2.322985 0.000000 13 C 20.550090 19.058516 0.000000 14 C 21.889051 20.327952 1.546117 0.000000 15 C 19.823359 18.295208 1.536615 2.548559 0.000000 16 C 22.703378 21.192113 2.508588 1.530937 3.883215 17 N 21.727315 20.052710 2.469885 1.458133 2.982032 18 C 18.488538 17.031819 2.553004 3.913158 1.511135 19 O 22.944076 21.397139 3.383917 2.435979 4.759985 20 O 23.225487 21.809098 3.011122 2.397688 4.363581 21 O 18.210595 16.823356 3.567665 4.876666 2.428262 22 O 17.674450 16.208173 2.894849 4.319790 2.383167 23 H 4.722650 4.646854 16.524304 17.936299 15.942337 24 H 4.889326 4.824573 17.023355 18.394665 16.560477 25 H 6.306797 5.261640 14.395062 15.753490 13.800660 26 H 6.397761 5.356637 14.978547 16.283424 14.518617 27 H 4.117256 2.985226 17.171291 18.454869 16.593008 28 H 3.952286 2.712074 16.640387 17.961416 15.939428 29 H 7.262600 6.951220 14.555333 15.994533 14.117875 30 H 8.365356 8.195590 15.025142 16.419096 14.814678 31 H 7.981117 7.485971 15.002377 16.330977 14.776623 32 H 9.704790 8.655707 11.231619 12.637474 10.776520 33 H 1.014445 3.192871 20.789669 22.155654 20.109620 34 H 1.015817 2.512605 21.275801 22.588186 20.546148 35 H 2.460391 1.013685 19.528157 20.792637 18.701269 36 H 3.219804 1.011734 18.111637 19.365532 17.346755 37 H 20.798521 19.403012 1.095531 2.167405 2.175956 38 H 19.952245 18.450950 1.096379 2.166048 2.166267 39 H 22.495886 20.946617 2.157430 1.097052 2.748969 40 H 20.464781 18.958924 2.183429 2.829888 1.093724 41 H 19.721515 18.095741 2.150688 2.729813 1.096371 42 H 22.651469 20.942898 3.351369 2.039946 3.833759 43 H 21.460795 19.775498 2.792173 2.025450 3.510974 44 H 23.743502 22.351993 3.838425 3.228655 5.263558 45 H 16.847314 15.437602 3.793780 5.260184 3.206156 16 17 18 19 20 16 C 0.000000 17 N 2.488090 0.000000 18 C 5.061219 4.354630 0.000000 19 O 1.211612 2.826520 5.885862 0.000000 20 O 1.354735 3.665051 5.407589 2.254880 0.000000 21 O 6.033189 5.397058 1.211011 6.948971 6.204892 22 O 5.258525 4.611357 1.360508 5.862231 5.741385 23 H 18.628666 17.954737 14.553768 18.898476 19.032550 24 H 18.991645 18.367782 15.228186 19.155328 19.443245 25 H 16.483054 15.673895 12.472845 16.714427 16.984256 26 H 16.907030 16.147769 13.264639 17.017712 17.463853 27 H 19.169022 18.239670 15.338264 19.295433 19.766714 28 H 18.773445 17.786522 14.632608 19.004589 19.327438 29 H 16.570627 16.127960 12.726462 16.832522 16.901127 30 H 16.801245 16.574547 13.504514 16.932048 17.125266 31 H 16.742761 16.346623 13.531260 16.795975 17.189687 32 H 13.273016 12.706721 9.433399 13.535255 13.692456 33 H 22.923607 22.048573 18.751260 23.164762 23.403888 34 H 23.408397 22.377795 19.237399 23.620489 23.968210 35 H 21.708710 20.505810 17.436840 21.948085 22.324909 36 H 20.237445 19.070193 16.101784 20.436023 20.874189 37 H 2.669873 3.405405 2.834434 3.673706 2.651160 38 H 2.767897 2.711331 2.772288 3.302317 3.459661 39 H 2.134016 2.085465 4.182916 3.175703 2.541147 40 H 4.194350 3.401256 2.108499 5.214342 4.466072 41 H 4.171190 2.580389 2.131576 4.870238 4.919120 42 H 2.765242 1.018751 5.271129 2.968818 3.899574 43 H 2.574080 1.020529 4.697118 2.506593 3.892201 44 H 1.880960 4.354986 6.243565 2.290265 0.976293 45 H 6.160616 5.583584 1.876299 6.770342 6.551280 21 22 23 24 25 21 O 0.000000 22 O 2.250485 0.000000 23 H 14.296623 13.682673 0.000000 24 H 15.096880 14.243699 1.757976 0.000000 25 H 12.316063 11.552016 2.505555 3.072611 0.000000 26 H 13.249240 12.223058 3.077716 2.539177 1.762272 27 H 15.254700 14.369563 3.059109 2.500643 3.149870 28 H 14.427430 13.777339 2.506263 3.064538 2.569247 29 H 12.525788 11.794953 2.558649 3.022413 2.519940 30 H 13.464638 12.436962 4.128267 3.519886 4.176669 31 H 13.585728 12.402372 4.166855 3.165168 3.696333 32 H 9.346474 8.446498 5.371010 5.825404 3.438675 33 H 18.467913 17.919027 4.556124 4.623841 6.452005 34 H 18.987327 18.409537 5.631081 5.620462 7.070605 35 H 17.181420 16.671330 5.332038 5.708491 5.973383 36 H 15.917670 15.271498 4.401290 4.631141 4.553355 37 H 3.620593 3.253269 16.650011 17.176131 14.616829 38 H 3.918700 2.563502 15.909141 16.317940 13.750164 39 H 4.946921 4.881015 18.563312 19.100976 16.410610 40 H 2.543578 3.285977 16.612800 17.311958 14.519659 41 H 3.061733 2.708611 15.990783 16.575872 13.763346 42 H 6.250389 5.611483 18.930032 19.337130 16.631464 43 H 5.836049 4.658107 17.679503 18.000043 15.376006 44 H 7.062125 6.453234 19.497128 19.843025 17.469951 45 H 2.267957 0.975737 12.814902 13.426434 10.734831 26 27 28 29 30 26 H 0.000000 27 H 2.543261 0.000000 28 H 3.060943 1.768016 0.000000 29 H 3.054005 4.710355 4.413148 0.000000 30 H 3.654992 5.518093 5.916134 2.327457 0.000000 31 H 2.575854 4.583361 5.313726 2.917143 1.618359 32 H 4.142404 6.416291 5.975412 3.453834 4.475241 33 H 6.477940 4.370892 4.334617 7.054745 8.012366 34 H 7.020630 4.594728 4.641402 8.141206 9.129861 35 H 6.250253 3.963955 3.420881 7.681993 9.066426 36 H 4.704531 2.540470 2.104822 6.492470 7.803867 37 H 15.232692 17.474185 16.921722 14.597918 15.036177 38 H 14.234462 16.466703 16.025539 13.910478 14.269752 39 H 17.026424 19.161865 18.589293 16.650450 17.171222 40 H 15.323305 17.353376 16.619418 14.822432 15.610380 41 H 14.440783 16.448617 15.821611 14.265341 14.984640 42 H 17.094009 19.160949 18.712784 17.126299 17.569438 43 H 15.745785 17.869965 17.510118 15.826705 16.155193 44 H 17.878128 20.224576 19.850283 17.309445 17.412194 45 H 11.471905 13.613678 12.974974 10.925584 11.642059 31 32 33 34 35 31 H 0.000000 32 H 4.436689 0.000000 33 H 7.761508 9.773738 0.000000 34 H 8.634067 10.499037 1.675215 0.000000 35 H 8.422248 9.316730 3.448854 2.524866 0.000000 36 H 7.014260 7.872176 4.001384 3.507575 1.680239 37 H 15.126900 11.366062 20.992823 21.558006 19.881503 38 H 14.193376 10.572646 20.180878 20.662826 18.960856 39 H 17.129976 13.311839 22.771834 23.208227 21.374473 40 H 15.626767 11.530752 20.757627 21.201004 19.325099 41 H 14.831297 10.866114 20.054888 20.405336 18.489636 42 H 17.317442 13.698558 22.989770 23.288309 21.384529 43 H 15.874385 12.409966 21.771297 22.094075 20.267245 44 H 17.484390 14.146708 23.896532 24.485040 22.898697 45 H 11.663134 7.614818 17.074632 17.603027 15.896888 36 37 38 39 40 36 H 0.000000 37 H 18.477203 0.000000 38 H 17.501018 1.764609 0.000000 39 H 19.988682 2.505164 3.059531 0.000000 40 H 18.019772 2.519791 3.080963 2.583442 0.000000 41 H 17.128519 3.065370 2.512456 3.022377 1.769388 42 H 19.954950 4.176786 3.680021 2.311800 4.054981 43 H 18.790551 3.727696 2.626016 2.913771 4.144310 44 H 21.421958 3.454211 4.105159 3.458619 5.425889 45 H 14.516464 3.997917 3.472521 5.773255 3.974011 41 42 43 44 45 41 H 0.000000 42 H 3.408311 0.000000 43 H 3.084734 1.619625 0.000000 44 H 5.793108 4.516012 4.419469 0.000000 45 H 3.560516 6.580306 5.622858 7.240743 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.740357 0.592065 -0.278733 2 6 0 6.270480 0.732884 0.127331 3 6 0 8.469882 -0.504796 0.503411 4 6 0 5.550301 1.886364 -0.609170 5 7 0 9.853603 -0.592466 0.070536 6 6 0 4.051208 1.825204 -0.308719 7 7 0 6.139204 3.173696 -0.257162 8 6 0 10.548324 -1.615821 0.399611 9 8 0 3.454171 2.586150 0.422436 10 8 0 3.438681 0.792970 -0.941359 11 7 0 11.833430 -1.790725 -0.132048 12 7 0 10.191601 -2.648358 1.269780 13 6 0 -8.663241 -0.313693 -0.237313 14 6 0 -10.009733 -0.519988 0.494041 15 6 0 -7.984872 -1.654520 -0.558541 16 6 0 -10.703658 0.834017 0.664058 17 7 0 -9.803306 -1.208871 1.762496 18 6 0 -6.622345 -1.510930 -1.196059 19 8 0 -10.808113 1.432542 1.712324 20 8 0 -11.180151 1.316767 -0.508637 21 8 0 -6.255582 -2.049424 -2.216872 22 8 0 -5.803846 -0.697612 -0.475257 23 1 0 7.809735 0.360829 -1.350289 24 1 0 8.258077 1.544295 -0.130094 25 1 0 5.730419 -0.201651 -0.070497 26 1 0 6.194362 0.917035 1.209699 27 1 0 8.411406 -0.272367 1.581468 28 1 0 7.926532 -1.461543 0.366298 29 1 0 5.674720 1.729921 -1.687910 30 1 0 5.745497 3.901128 -0.852503 31 1 0 5.839051 3.414373 0.688082 32 1 0 2.502480 0.822804 -0.666639 33 1 0 12.112526 -0.958283 -0.640226 34 1 0 12.526793 -2.045129 0.565383 35 1 0 10.553475 -3.557560 1.005288 36 1 0 9.208036 -2.683468 1.504245 37 1 0 -8.838818 0.255343 -1.156856 38 1 0 -8.003016 0.289586 0.396883 39 1 0 -10.653091 -1.141754 -0.140797 40 1 0 -8.596061 -2.251296 -1.241577 41 1 0 -7.876906 -2.219605 0.374760 42 1 0 -10.701757 -1.503082 2.142073 43 1 0 -9.436140 -0.536281 2.436506 44 1 0 -11.573697 2.187808 -0.309746 45 1 0 -4.956853 -0.679900 -0.959358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4463566 0.0221896 0.0216607 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1480.8802545889 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14275303 A.U. after 10 cycles Convg = 0.5347D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000081351 RMS 0.000012417 Step number 43 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 6.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00052 0.00134 0.00183 0.00227 Eigenvalues --- 0.00236 0.00241 0.00276 0.00352 0.00369 Eigenvalues --- 0.00481 0.00582 0.00949 0.01400 0.01609 Eigenvalues --- 0.02038 0.02777 0.02800 0.02902 0.02995 Eigenvalues --- 0.03260 0.03416 0.03526 0.03595 0.03713 Eigenvalues --- 0.03767 0.03817 0.03961 0.04177 0.04329 Eigenvalues --- 0.04564 0.04611 0.04637 0.04670 0.04741 Eigenvalues --- 0.04759 0.04838 0.05020 0.05327 0.05441 Eigenvalues --- 0.05758 0.05991 0.06116 0.06579 0.06639 Eigenvalues --- 0.08090 0.08303 0.08324 0.09768 0.11452 Eigenvalues --- 0.12038 0.12158 0.12216 0.12249 0.13090 Eigenvalues --- 0.13205 0.14105 0.15734 0.15844 0.15926 Eigenvalues --- 0.15968 0.16013 0.16027 0.16062 0.16123 Eigenvalues --- 0.16379 0.16685 0.17315 0.17440 0.17781 Eigenvalues --- 0.19073 0.19554 0.21670 0.21924 0.22104 Eigenvalues --- 0.22248 0.23152 0.24238 0.24730 0.24944 Eigenvalues --- 0.25015 0.25309 0.25616 0.26264 0.27186 Eigenvalues --- 0.27357 0.27435 0.27577 0.27838 0.28113 Eigenvalues --- 0.29480 0.33742 0.34242 0.34272 0.34294 Eigenvalues --- 0.34311 0.34368 0.34389 0.34396 0.34418 Eigenvalues --- 0.34424 0.34450 0.34506 0.34799 0.35701 Eigenvalues --- 0.36640 0.37619 0.37964 0.43989 0.43994 Eigenvalues --- 0.44013 0.44214 0.46502 0.48255 0.52301 Eigenvalues --- 0.58725 0.60932 0.61163 0.61844 0.63291 Eigenvalues --- 0.67131 0.75081 0.76785 0.78534 0.88451 Eigenvalues --- 0.90846 0.93906 0.94547 1.003501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.473 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.01880042 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89397 0.00000 0.00000 0.00000 0.00000 2.89397 R2 2.89508 -0.00000 0.00000 -0.00002 -0.00002 2.89506 R3 2.07570 -0.00000 0.00000 -0.00001 -0.00001 2.07570 R4 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R5 2.92243 -0.00001 0.00000 -0.00002 -0.00002 2.92241 R6 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 R7 2.07975 0.00000 0.00000 0.00001 0.00001 2.07976 R8 2.74482 0.00002 0.00000 0.00008 0.00008 2.74491 R9 2.08697 0.00000 0.00000 0.00001 0.00001 2.08698 R10 2.09529 -0.00000 0.00000 -0.00001 -0.00001 2.09528 R11 2.89152 0.00003 0.00000 0.00006 0.00006 2.89158 R12 2.75663 -0.00000 0.00000 0.00000 0.00000 2.75663 R13 2.07322 0.00000 0.00000 0.00001 0.00001 2.07323 R14 2.41869 0.00000 0.00000 -0.00001 -0.00001 2.41868 R15 2.29123 0.00001 0.00000 0.00001 0.00001 2.29124 R16 2.56400 -0.00003 0.00000 -0.00004 -0.00004 2.56396 R17 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 R18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 R19 2.64882 0.00001 0.00000 0.00009 0.00009 2.64891 R20 2.63925 0.00003 0.00000 0.00000 0.00000 2.63925 R21 1.84462 0.00004 0.00000 0.00004 0.00004 1.84466 R22 16.10759 0.00000 0.00000 0.08208 0.08208 16.18968 R23 1.91702 0.00002 0.00000 0.00003 0.00003 1.91705 R24 1.91962 0.00002 0.00000 0.00003 0.00003 1.91965 R25 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 R26 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 R27 2.92174 0.00000 0.00000 0.00000 0.00000 2.92174 R28 2.90378 -0.00000 0.00000 -0.00003 -0.00003 2.90376 R29 2.07025 0.00000 0.00000 0.00001 0.00001 2.07027 R30 2.07186 -0.00000 0.00000 -0.00001 -0.00001 2.07184 R31 2.89305 0.00003 0.00000 0.00005 0.00005 2.89310 R32 2.75547 -0.00000 0.00000 0.00000 0.00000 2.75548 R33 2.07313 0.00000 0.00000 -0.00001 -0.00001 2.07312 R34 2.85563 0.00001 0.00000 0.00002 0.00002 2.85565 R35 2.06684 -0.00000 0.00000 -0.00000 -0.00000 2.06684 R36 2.07184 0.00000 0.00000 0.00002 0.00002 2.07186 R37 2.28961 0.00002 0.00000 0.00002 0.00002 2.28964 R38 2.56008 -0.00008 0.00000 -0.00011 -0.00011 2.55997 R39 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 R40 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 R41 2.28848 -0.00001 0.00000 -0.00000 -0.00000 2.28848 R42 2.57099 -0.00000 0.00000 -0.00003 -0.00003 2.57096 R43 1.84493 0.00003 0.00000 0.00004 0.00004 1.84496 R44 15.96157 0.00001 0.00000 0.07996 0.07996 16.04153 R45 1.84388 -0.00002 0.00000 0.00001 0.00001 1.84388 A1 1.96873 -0.00000 0.00000 -0.00003 -0.00003 1.96870 A2 1.91628 0.00000 0.00000 -0.00001 -0.00001 1.91627 A3 1.91575 0.00000 0.00000 0.00004 0.00004 1.91578 A4 1.89363 0.00000 0.00000 -0.00002 -0.00002 1.89361 A5 1.90547 0.00000 0.00000 0.00002 0.00002 1.90549 A6 1.86073 -0.00000 0.00000 0.00000 0.00000 1.86073 A7 1.97065 0.00001 0.00000 0.00006 0.00006 1.97071 A8 1.92438 -0.00000 0.00000 -0.00003 -0.00003 1.92435 A9 1.92042 -0.00000 0.00000 0.00003 0.00003 1.92045 A10 1.89670 -0.00001 0.00000 -0.00005 -0.00005 1.89665 A11 1.88742 0.00000 0.00000 0.00001 0.00001 1.88743 A12 1.86060 -0.00000 0.00000 -0.00002 -0.00002 1.86057 A13 1.92272 -0.00000 0.00000 0.00001 0.00001 1.92273 A14 1.89913 -0.00000 0.00000 -0.00001 -0.00001 1.89912 A15 1.89790 0.00000 0.00000 0.00004 0.00004 1.89794 A16 1.93271 0.00000 0.00000 0.00008 0.00008 1.93279 A17 1.95833 -0.00000 0.00000 -0.00013 -0.00013 1.95819 A18 1.85081 0.00000 0.00000 0.00001 0.00001 1.85082 A19 1.91019 -0.00001 0.00000 -0.00011 -0.00011 1.91008 A20 1.93404 0.00001 0.00000 0.00004 0.00004 1.93407 A21 1.88504 -0.00000 0.00000 0.00003 0.00003 1.88507 A22 1.96428 -0.00001 0.00000 -0.00004 -0.00004 1.96424 A23 1.87389 0.00000 0.00000 0.00004 0.00004 1.87394 A24 1.89371 -0.00000 0.00000 0.00005 0.00005 1.89375 A25 2.08142 -0.00000 0.00000 -0.00015 -0.00015 2.08126 A26 2.18432 -0.00001 0.00000 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2.91864 D43 3.01615 0.00000 0.00000 0.00017 0.00017 3.01632 D44 -0.12894 0.00000 0.00000 0.00022 0.00022 -0.12872 D45 3.11133 0.00001 0.00000 -0.00036 -0.00035 3.11097 D46 -3.04505 0.00001 0.00000 0.00095 0.00095 -3.04411 D47 -0.01294 0.00000 0.00000 -0.00056 -0.00056 -0.01350 D48 0.11387 0.00000 0.00000 0.00075 0.00074 0.11461 D49 0.14953 0.00001 0.00000 0.00027 0.00027 0.14981 D50 2.33297 -0.00001 0.00000 -0.00011 -0.00011 2.33286 D51 -2.98907 0.00001 0.00000 0.00023 0.00023 -2.98884 D52 -0.80563 -0.00001 0.00000 -0.00016 -0.00016 -0.80579 D53 2.53641 0.00000 0.00000 0.00031 0.00031 2.53672 D54 0.24367 -0.00000 0.00000 0.00028 0.00028 0.24394 D55 -0.60845 0.00000 0.00000 0.00036 0.00036 -0.60809 D56 -2.90120 -0.00000 0.00000 0.00033 0.00033 -2.90087 D57 2.89822 -0.00002 0.00000 -0.00670 -0.00671 2.89151 D58 0.06111 -0.00001 0.00000 -0.00100 -0.00100 0.06012 D59 -0.70561 -0.00001 0.00000 0.00100 0.00100 -0.70461 D60 -0.34528 0.00000 0.00000 0.00711 0.00711 -0.33817 D61 -3.04453 0.00000 0.00000 0.00011 0.00011 -3.04442 D62 1.06529 0.00000 0.00000 0.00017 0.00017 1.06546 D63 -1.00817 0.00000 0.00000 0.00011 0.00011 -1.00806 D64 -0.91184 0.00000 0.00000 0.00011 0.00011 -0.91173 D65 -3.08520 0.00000 0.00000 0.00017 0.00017 -3.08503 D66 1.12452 -0.00000 0.00000 0.00011 0.00011 1.12463 D67 1.12554 0.00000 0.00000 0.00012 0.00012 1.12566 D68 -1.04782 0.00000 0.00000 0.00018 0.00018 -1.04764 D69 -3.12129 -0.00000 0.00000 0.00013 0.00013 -3.12116 D70 -3.07763 0.00000 0.00000 0.00012 0.00012 -3.07751 D71 1.09680 0.00000 0.00000 0.00005 0.00005 1.09686 D72 -0.96683 0.00000 0.00000 0.00008 0.00008 -0.96675 D73 1.08623 -0.00000 0.00000 0.00011 0.00011 1.08634 D74 -1.02252 0.00000 0.00000 0.00005 0.00005 -1.02247 D75 -3.08616 0.00000 0.00000 0.00008 0.00008 -3.08608 D76 -0.97131 -0.00000 0.00000 0.00008 0.00008 -0.97123 D77 -3.08006 -0.00000 0.00000 0.00002 0.00002 -3.08005 D78 1.13949 0.00000 0.00000 0.00005 0.00005 1.13954 D79 -1.87240 0.00000 0.00000 0.00091 0.00091 -1.87149 D80 1.25034 0.00000 0.00000 0.00084 0.00084 1.25118 D81 0.27929 0.00000 0.00000 0.00084 0.00084 0.28012 D82 -2.88115 0.00000 0.00000 0.00077 0.00077 -2.88039 D83 2.36584 0.00000 0.00000 0.00091 0.00091 2.36675 D84 -0.79461 0.00000 0.00000 0.00084 0.00084 -0.79376 D85 -2.94471 -0.00000 0.00000 0.00034 0.00034 -2.94438 D86 1.34480 -0.00000 0.00000 0.00029 0.00029 1.34509 D87 1.19985 0.00000 0.00000 0.00046 0.00046 1.20030 D88 -0.79382 0.00000 0.00000 0.00041 0.00041 -0.79341 D89 -0.87512 0.00000 0.00000 0.00038 0.00038 -0.87473 D90 -2.86879 0.00000 0.00000 0.00034 0.00034 -2.86845 D91 -2.24274 -0.00000 0.00000 -0.00053 -0.00053 -2.24327 D92 0.91315 0.00000 0.00000 -0.00030 -0.00030 0.91285 D93 -0.09432 -0.00000 0.00000 -0.00045 -0.00045 -0.09477 D94 3.06157 0.00000 0.00000 -0.00022 -0.00022 3.06135 D95 1.93204 0.00000 0.00000 -0.00049 -0.00049 1.93155 D96 -1.19525 0.00001 0.00000 -0.00026 -0.00026 -1.19551 D97 -3.10792 0.00000 0.00000 0.00007 0.00007 -3.10786 D98 0.01526 -0.00000 0.00000 -0.00000 -0.00000 0.01526 D99 2.90937 0.00001 0.00000 -0.00494 -0.00494 2.90444 D100 3.13007 -0.00002 0.00000 -0.00036 -0.00036 3.12971 D101 -0.21856 0.00001 0.00000 -0.00472 -0.00472 -0.22328 D102 0.00213 -0.00001 0.00000 -0.00014 -0.00014 0.00200 D103 0.05921 0.00002 0.00000 0.01632 0.01632 0.07553 D104 -0.37940 0.00001 0.00000 0.00725 0.00725 -0.37214 D105 -2.78826 0.00003 0.00000 0.00597 0.00598 -2.78229 D106 0.02715 0.00000 0.00000 -0.00086 -0.00086 0.02630 Item Value Threshold Converged? Maximum Force 0.000081 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.058227 0.010000 NO RMS Displacement 0.018794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531424 0.000000 3 C 1.532000 2.551561 0.000000 4 C 2.565340 1.546474 3.934388 0.000000 5 N 2.447671 3.820827 1.452543 5.012573 0.000000 6 C 3.889823 2.511583 5.060781 1.530160 6.297264 7 N 3.038558 2.474419 4.421067 1.458747 5.300719 8 C 3.636048 4.887832 2.358971 6.185919 1.279912 9 O 4.779091 3.384041 5.892035 2.438796 7.154140 10 O 4.356748 3.027501 5.392798 2.400985 6.639895 11 N 4.738782 6.114343 3.656658 7.296124 2.323113 12 N 4.348251 5.302040 2.853978 6.755429 2.403954 13 C 16.472976 15.018858 17.195230 14.430241 18.566589 14 C 17.844923 16.375408 18.523701 15.825021 19.912142 15 C 15.929650 14.511734 16.571896 14.030937 17.924347 16 C 18.514649 17.027879 19.266771 16.381106 20.660995 17 N 17.793958 16.312842 18.371779 15.878666 19.781149 18 C 14.587775 13.195571 15.264335 12.692301 16.593868 19 O 18.717493 17.209860 19.457735 16.570053 20.870275 20 O 18.983539 17.519800 19.808326 16.787463 21.176151 21 O 14.417018 13.085378 15.096715 12.588990 16.379134 22 O 13.650559 12.216892 14.353266 11.686282 15.712147 23 H 1.098413 2.165887 2.149698 2.825218 2.665382 24 H 1.094017 2.162251 2.155222 2.771128 2.674448 25 H 2.170968 1.097341 2.815232 2.163844 4.143944 26 H 2.170543 1.100561 2.774580 2.159331 4.119152 27 H 2.158201 2.776490 1.104384 4.200630 2.113233 28 H 2.160579 2.759444 1.108773 4.219702 2.134507 29 H 2.746956 2.155038 4.196073 1.097107 5.093650 30 H 3.906761 3.357621 5.355120 2.038777 6.158831 31 H 3.538431 2.773202 4.724463 2.025057 5.706672 32 H 5.256908 3.851750 6.223840 3.228584 7.521708 33 H 4.653253 6.130354 3.844822 7.152763 2.396181 34 H 5.529652 6.859236 4.339819 8.093674 3.082356 35 H 5.175648 6.125866 3.729896 7.568602 3.186790 36 H 4.007813 4.711149 2.508366 6.223211 2.616195 37 H 16.652145 15.217467 17.451331 14.536945 18.798431 38 H 15.805191 14.327240 16.537959 13.726403 17.926843 39 H 18.518641 17.071890 19.187980 16.532231 20.558910 40 H 16.652023 15.265973 17.285822 14.792977 18.613219 41 H 15.921822 14.493429 16.478054 14.112554 17.849119 42 H 18.757585 17.276108 19.308379 16.865133 20.720735 43 H 17.466971 15.966318 18.052532 15.520970 19.476892 44 H 19.428236 17.957276 20.288791 17.176919 21.658865 45 H 12.823033 11.411539 13.552318 10.863255 14.891622 6 7 8 9 10 6 C 0.000000 7 N 2.486122 0.000000 8 C 7.386064 6.543659 0.000000 9 O 1.212472 2.831323 8.245093 0.000000 10 O 1.356789 3.664443 7.625356 2.252954 0.000000 11 N 8.583236 7.556679 1.401741 9.469972 8.820434 12 N 7.759169 7.255898 1.396632 8.573094 7.895482 13 C 12.935367 15.247884 19.312077 12.516571 12.217228 14 C 14.318637 16.621824 20.632511 13.856083 13.631769 15 C 12.570476 14.967050 18.602146 12.274765 11.730987 16 C 14.863379 17.070694 21.440889 14.309418 14.278441 17 N 14.370168 16.691242 20.444457 13.888612 13.702729 18 C 11.257374 13.664811 17.289665 11.033173 10.366949 19 O 15.042810 17.188976 21.658531 14.406754 14.549460 20 O 15.288074 17.465842 21.992713 14.764415 14.682798 21 O 11.214159 13.631019 17.055888 11.113695 10.224321 22 O 10.214220 12.594746 16.447177 9.900556 9.416591 23 H 4.165700 3.450220 3.804449 5.202309 4.410516 24 H 4.220260 2.676807 3.938494 4.947067 4.944511 25 H 2.642328 3.405079 5.043298 3.631832 2.645624 26 H 2.779394 2.691722 5.101529 3.303707 3.498822 27 H 5.194750 4.518900 2.786353 5.838646 5.677288 28 H 5.125588 5.007151 2.626881 6.031692 5.189360 29 H 2.132441 2.085050 6.269457 3.180922 2.536585 30 H 2.734195 1.019114 7.421735 2.933484 3.871463 31 H 2.591306 1.020538 6.897214 2.538349 3.909958 32 H 1.879218 4.349705 8.474253 2.280673 0.976151 33 H 8.534948 7.274757 1.990036 9.416371 8.853536 34 H 9.358188 8.289776 2.031268 10.187076 9.639255 35 H 8.543034 8.148461 2.034027 9.406212 8.564486 36 H 7.085418 6.842667 2.038740 7.875973 7.166488 37 H 13.057829 15.329594 19.586439 12.654190 12.337800 38 H 12.214090 14.487755 18.695366 11.724728 11.575022 39 H 15.042518 17.377628 21.258123 14.640686 14.289878 40 H 13.359673 15.770972 19.268620 13.126692 12.459159 41 H 12.649537 15.065244 18.477886 12.340005 11.822666 42 H 15.357249 17.675944 21.364141 14.867762 14.693171 43 H 14.001906 16.270181 20.160901 13.448982 13.416838 44 H 15.676852 17.786626 22.506858 15.097872 15.138925 45 H 9.412890 11.805763 15.638851 9.164679 8.567207 11 12 13 14 15 11 N 0.000000 12 N 2.323033 0.000000 13 C 20.596131 19.104965 0.000000 14 C 21.934267 20.373648 1.546119 0.000000 15 C 19.867895 18.339804 1.536601 2.548531 0.000000 16 C 22.749900 21.239352 2.508529 1.530965 3.883157 17 N 21.770733 20.096896 2.469878 1.458135 2.982090 18 C 18.533625 17.076827 2.553079 3.913192 1.511144 19 O 22.989693 21.443917 3.383461 2.435976 4.759658 20 O 23.273911 21.857841 3.011515 2.397676 4.363783 21 O 18.255176 16.867214 3.567884 4.876799 2.428256 22 O 17.720507 16.254781 2.894755 4.319689 2.383126 23 H 4.723401 4.647784 16.568823 17.979814 15.985363 24 H 4.889643 4.824053 17.066864 18.436986 16.601773 25 H 6.307029 5.262007 14.440038 15.797463 13.843393 26 H 6.397719 5.355718 15.022087 16.325813 14.559042 27 H 4.116743 2.983592 17.216054 18.498631 16.635074 28 H 3.952490 2.712873 16.685928 18.006146 15.982990 29 H 7.262984 6.951658 14.598848 16.036910 14.159619 30 H 8.366660 8.195629 15.064038 16.456671 14.851027 31 H 7.982345 7.485452 15.041115 16.368345 14.812059 32 H 9.704406 8.655573 11.275668 12.680467 10.817484 33 H 1.014460 3.192861 20.835095 22.200203 20.153587 34 H 1.015834 2.512622 21.321876 22.633444 20.590620 35 H 2.460344 1.013685 19.575378 20.839196 18.746879 36 H 3.219824 1.011734 18.158053 19.411221 17.391166 37 H 20.845747 19.450384 1.095537 2.167419 2.175949 38 H 19.998668 18.498215 1.096372 2.166022 2.166261 39 H 22.540701 20.991509 2.157448 1.097049 2.748908 40 H 20.508819 19.002569 2.183433 2.829899 1.093723 41 H 19.764704 18.139218 2.150638 2.729691 1.096379 42 H 22.694188 20.986311 3.351347 2.039965 3.833651 43 H 21.504820 19.820702 2.792296 2.025441 3.511267 44 H 23.792421 22.401402 3.838671 3.228677 5.263680 45 H 16.893618 15.484267 3.793832 5.260181 3.206106 16 17 18 19 20 16 C 0.000000 17 N 2.488123 0.000000 18 C 5.061235 4.354640 0.000000 19 O 1.211623 2.826610 5.885422 0.000000 20 O 1.354677 3.664941 5.408113 2.254867 0.000000 21 O 6.033375 5.397060 1.211010 6.948711 6.205645 22 O 5.258379 4.611241 1.360493 5.861475 5.741880 23 H 18.673426 17.995546 14.597492 18.941550 19.080044 24 H 19.035884 18.406793 15.270228 19.197956 19.490704 25 H 16.528770 15.715261 12.516123 16.758982 17.032351 26 H 16.951975 16.186899 13.305581 17.061651 17.511688 27 H 19.215044 18.280933 15.380836 19.340809 19.815024 28 H 18.819761 17.829387 14.676608 19.050191 19.375544 29 H 16.614444 16.166732 12.768922 16.874073 16.948501 30 H 16.841073 16.607363 13.541550 16.969288 17.169791 31 H 16.783022 16.379344 13.567333 16.834331 17.234300 32 H 13.318186 12.746175 9.474639 13.578859 13.740644 33 H 22.969446 22.091074 18.795834 23.209474 23.451908 34 H 23.455054 22.421334 19.282400 23.666386 24.016679 35 H 21.756599 20.551142 17.482810 21.995563 22.374074 36 H 20.284769 19.114415 16.146547 20.483002 20.922926 37 H 2.669750 3.405408 2.834581 3.673145 2.651670 38 H 2.767848 2.711213 2.772361 3.301629 3.460261 39 H 2.134064 2.085492 4.182940 3.175940 2.540878 40 H 4.194305 3.401414 2.108494 5.214185 4.466089 41 H 4.171101 2.580356 2.131560 4.869959 4.919181 42 H 2.765501 1.018749 5.271002 2.969543 3.899385 43 H 2.573938 1.020529 4.697393 2.506260 3.892075 44 H 1.880943 4.354944 6.243955 2.290291 0.976312 45 H 6.160640 5.583446 1.876251 6.769701 6.552069 21 22 23 24 25 21 O 0.000000 22 O 2.250510 0.000000 23 H 14.340504 13.726588 0.000000 24 H 15.138925 14.286225 1.757978 0.000000 25 H 12.358509 11.596506 2.505502 3.072615 0.000000 26 H 13.289175 12.265512 3.077730 2.539263 1.762258 27 H 15.296127 14.413848 3.059088 2.500562 3.149967 28 H 14.470367 13.822811 2.506336 3.064554 2.569101 29 H 12.568853 11.836963 2.558385 3.021921 2.520242 30 H 13.502591 12.473167 4.129098 3.520576 4.176640 31 H 13.621894 12.438676 4.167738 3.166458 3.695964 32 H 9.386595 8.488812 5.370110 5.825363 3.438167 33 H 18.512251 17.964301 4.556447 4.624294 6.452034 34 H 19.031677 18.455679 5.631532 5.620103 7.070727 35 H 17.226235 16.718836 5.333678 5.708471 5.974166 36 H 15.961059 15.318061 4.402242 4.630592 4.553778 37 H 3.621028 3.253189 16.696380 17.221981 14.663473 38 H 3.918898 2.563417 15.953393 16.361395 13.795512 39 H 4.947055 4.880916 18.607010 19.143328 16.454205 40 H 2.543566 3.285928 16.655912 17.353230 14.561819 41 H 3.061553 2.708653 16.031691 16.614576 13.804016 42 H 6.250215 5.611303 18.970225 19.375405 16.672079 43 H 5.836306 4.658281 17.720256 18.039181 15.417860 44 H 7.062764 6.453569 19.544921 19.891171 17.518636 45 H 2.267954 0.975741 12.859327 13.469483 10.779650 26 27 28 29 30 26 H 0.000000 27 H 2.543327 0.000000 28 H 3.060762 1.768023 0.000000 29 H 3.054012 4.710190 4.413129 0.000000 30 H 3.654712 5.518244 5.916419 2.327518 0.000000 31 H 2.575461 4.583730 5.313884 2.917135 1.618349 32 H 4.142999 6.416464 5.974632 3.453821 4.475190 33 H 6.478129 4.370742 4.334585 7.054771 8.013900 34 H 7.020153 4.593914 4.641787 8.141160 9.130325 35 H 6.249557 3.962364 3.421714 7.683260 9.067181 36 H 4.703480 2.538664 2.105803 6.492993 7.803704 37 H 15.278442 17.520609 16.968410 14.644011 15.078656 38 H 14.278644 16.512314 16.071736 13.953219 14.307655 39 H 17.068250 19.204848 18.633375 16.693446 17.209650 40 H 15.363055 17.394541 16.662153 14.864730 15.647637 41 H 14.478623 16.488737 15.863751 14.304196 15.017230 42 H 17.132277 19.201345 18.754900 17.164539 17.601709 43 H 15.785653 17.912227 17.553805 15.864933 16.187262 44 H 17.927020 20.273877 19.899006 17.357100 17.457449 45 H 11.514616 13.658147 13.020593 10.968216 11.678859 31 32 33 34 35 31 H 0.000000 32 H 4.436584 0.000000 33 H 7.763265 9.773144 0.000000 34 H 8.634474 10.498603 1.675151 0.000000 35 H 8.422145 9.316976 3.448830 2.524739 0.000000 36 H 7.013408 7.872123 4.001361 3.507602 1.680246 37 H 15.169059 11.412441 21.039640 21.605212 19.929434 38 H 14.231897 10.616813 20.226492 20.709419 19.008863 39 H 17.167554 13.354666 22.816167 23.252961 21.420236 40 H 15.662452 11.571312 20.801302 21.244859 19.369762 41 H 14.863060 10.904139 20.097308 20.448528 18.534365 42 H 17.349426 13.737376 23.031597 23.331121 21.429127 43 H 15.907039 12.449581 21.814219 22.138358 20.313580 44 H 17.530165 14.195531 23.945010 24.534083 22.948430 45 H 11.699901 7.657382 17.120235 17.649371 15.944394 36 37 38 39 40 36 H 0.000000 37 H 18.524484 0.000000 38 H 17.548375 1.764619 0.000000 39 H 20.033453 2.505242 3.059521 0.000000 40 H 18.063094 2.519786 3.080966 2.583422 0.000000 41 H 17.171844 3.065340 2.512426 3.022179 1.769389 42 H 19.998379 4.176799 3.679967 2.311729 4.054925 43 H 18.835905 3.727742 2.626073 2.913751 4.144624 44 H 21.471416 3.454470 4.105595 3.458485 5.425866 45 H 14.563016 3.998094 3.472590 5.773252 3.973957 41 42 43 44 45 41 H 0.000000 42 H 3.408056 0.000000 43 H 3.085045 1.619645 0.000000 44 H 5.793147 4.516019 4.419338 0.000000 45 H 3.560420 6.580092 5.623011 7.241385 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.760301 0.591698 -0.279428 2 6 0 6.290319 0.731275 0.126691 3 6 0 8.490503 -0.505147 0.502084 4 6 0 5.569285 1.884648 -0.609121 5 7 0 9.874224 -0.591981 0.068890 6 6 0 4.070073 1.821348 -0.309542 7 7 0 6.156384 3.172340 -0.255419 8 6 0 10.569938 -1.614252 0.399223 9 8 0 3.471794 2.580671 0.422290 10 8 0 3.459087 0.789380 -0.944061 11 7 0 11.855203 -1.788678 -0.132329 12 7 0 10.214197 -2.646000 1.270731 13 6 0 -8.687745 -0.313268 -0.237458 14 6 0 -10.033193 -0.517857 0.496297 15 6 0 -8.007792 -1.654702 -0.552678 16 6 0 -10.728881 0.836044 0.660074 17 7 0 -9.824434 -1.199906 1.768062 18 6 0 -6.646032 -1.512498 -1.192165 19 8 0 -10.832325 1.440157 1.705243 20 8 0 -11.208127 1.311607 -0.514368 21 8 0 -6.279345 -2.056004 -2.210343 22 8 0 -5.828128 -0.694221 -0.476346 23 1 0 7.829848 0.361112 -1.351111 24 1 0 8.277403 1.544180 -0.130238 25 1 0 5.750925 -0.203519 -0.071732 26 1 0 6.214016 0.914685 1.209176 27 1 0 8.432033 -0.273259 1.580265 28 1 0 7.947694 -1.462137 0.364580 29 1 0 5.694530 1.729430 -1.687946 30 1 0 5.762129 3.899912 -0.850225 31 1 0 5.855309 3.411616 0.689885 32 1 0 2.522754 0.817523 -0.669543 33 1 0 12.133501 -0.956487 -0.641384 34 1 0 12.548806 -2.041435 0.565488 35 1 0 10.577131 -3.555163 1.007562 36 1 0 9.230631 -2.681869 1.505077 37 1 0 -8.865071 0.250924 -1.159654 38 1 0 -8.027772 0.294106 0.393068 39 1 0 -10.676271 -1.143804 -0.134700 40 1 0 -8.618778 -2.255749 -1.232140 41 1 0 -7.898174 -2.214956 0.383348 42 1 0 -10.722010 -1.493831 2.149917 43 1 0 -9.457886 -0.523227 2.438307 44 1 0 -11.602600 2.183184 -0.319608 45 1 0 -4.981484 -0.678101 -0.961120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4470382 0.0220791 0.0215559 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1480.1743936785 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14275453 A.U. after 9 cycles Convg = 0.6588D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000075618 RMS 0.000010007 Step number 44 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 1.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00040 0.00131 0.00183 0.00227 Eigenvalues --- 0.00235 0.00237 0.00294 0.00320 0.00359 Eigenvalues --- 0.00384 0.00583 0.00857 0.01358 0.01613 Eigenvalues --- 0.02046 0.02793 0.02854 0.02994 0.03004 Eigenvalues --- 0.03260 0.03419 0.03540 0.03618 0.03722 Eigenvalues --- 0.03770 0.03822 0.03958 0.04181 0.04332 Eigenvalues --- 0.04572 0.04610 0.04639 0.04679 0.04741 Eigenvalues --- 0.04765 0.04841 0.05016 0.05339 0.05442 Eigenvalues --- 0.05758 0.05990 0.06118 0.06582 0.06637 Eigenvalues --- 0.08090 0.08303 0.08331 0.09727 0.10286 Eigenvalues --- 0.11473 0.12038 0.12214 0.12260 0.13073 Eigenvalues --- 0.13156 0.14105 0.15733 0.15813 0.15923 Eigenvalues --- 0.15939 0.16021 0.16025 0.16066 0.16120 Eigenvalues --- 0.16218 0.16622 0.17000 0.17425 0.17779 Eigenvalues --- 0.19340 0.19562 0.21657 0.21925 0.22151 Eigenvalues --- 0.22245 0.23157 0.24232 0.24726 0.24949 Eigenvalues --- 0.25011 0.25333 0.25638 0.26523 0.27236 Eigenvalues --- 0.27359 0.27434 0.27591 0.27852 0.28121 Eigenvalues --- 0.29507 0.33661 0.34244 0.34272 0.34302 Eigenvalues --- 0.34313 0.34368 0.34388 0.34397 0.34419 Eigenvalues --- 0.34427 0.34459 0.34506 0.34771 0.35699 Eigenvalues --- 0.36584 0.37616 0.37967 0.43989 0.43994 Eigenvalues --- 0.44013 0.44214 0.46514 0.47364 0.52579 Eigenvalues --- 0.58531 0.60908 0.61163 0.61682 0.63289 Eigenvalues --- 0.67011 0.75071 0.76785 0.78486 0.87821 Eigenvalues --- 0.90887 0.93910 0.94516 1.003841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.322 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.23482 -1.23482 Cosine: 0.575 > 0.500 Length: 5.575 GDIIS step was calculated using 2 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.02638220 RMS(Int)= 0.00002287 Iteration 2 RMS(Cart)= 0.00007233 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89397 -0.00000 0.00000 -0.00001 -0.00001 2.89396 R2 2.89506 -0.00000 -0.00003 -0.00002 -0.00005 2.89502 R3 2.07570 -0.00000 -0.00001 -0.00000 -0.00001 2.07569 R4 2.06739 0.00000 0.00000 0.00001 0.00001 2.06741 R5 2.92241 -0.00001 -0.00002 -0.00002 -0.00004 2.92237 R6 2.07367 0.00000 -0.00000 0.00001 0.00001 2.07368 R7 2.07976 -0.00000 0.00001 -0.00000 0.00001 2.07976 R8 2.74491 0.00001 0.00010 0.00005 0.00015 2.74506 R9 2.08698 0.00000 0.00002 0.00002 0.00004 2.08702 R10 2.09528 -0.00000 -0.00002 -0.00002 -0.00004 2.09524 R11 2.89158 0.00002 0.00007 0.00009 0.00016 2.89174 R12 2.75663 -0.00000 0.00000 -0.00002 -0.00001 2.75662 R13 2.07323 -0.00000 0.00001 -0.00001 -0.00000 2.07323 R14 2.41868 0.00000 -0.00001 0.00000 -0.00000 2.41868 R15 2.29124 -0.00000 0.00001 -0.00000 0.00000 2.29124 R16 2.56396 -0.00002 -0.00005 -0.00004 -0.00009 2.56387 R17 1.92585 0.00000 -0.00000 0.00001 0.00000 1.92585 R18 1.92854 0.00000 -0.00001 0.00000 -0.00000 1.92853 R19 2.64891 -0.00001 0.00011 -0.00008 0.00003 2.64894 R20 2.63925 0.00003 0.00000 0.00008 0.00008 2.63934 R21 1.84466 0.00003 0.00005 0.00002 0.00007 1.84473 R22 16.18968 -0.00000 0.10136 0.00695 0.10830 16.29798 R23 1.91705 0.00001 0.00004 0.00002 0.00006 1.91711 R24 1.91965 0.00001 0.00004 0.00002 0.00006 1.91971 R25 1.91559 0.00000 -0.00000 -0.00001 -0.00001 1.91558 R26 1.91190 0.00000 0.00000 -0.00001 -0.00001 1.91189 R27 2.92174 0.00000 0.00000 0.00004 0.00004 2.92178 R28 2.90376 0.00000 -0.00003 0.00004 0.00001 2.90376 R29 2.07027 0.00000 0.00001 0.00001 0.00002 2.07029 R30 2.07184 0.00000 -0.00002 -0.00000 -0.00002 2.07182 R31 2.89310 0.00001 0.00007 0.00004 0.00010 2.89321 R32 2.75548 -0.00000 0.00000 -0.00002 -0.00002 2.75546 R33 2.07312 -0.00000 -0.00001 -0.00002 -0.00002 2.07310 R34 2.85565 0.00001 0.00002 0.00001 0.00003 2.85568 R35 2.06684 0.00000 -0.00000 0.00000 -0.00000 2.06684 R36 2.07186 0.00000 0.00002 -0.00001 0.00001 2.07187 R37 2.28964 0.00001 0.00003 0.00002 0.00005 2.28968 R38 2.55997 -0.00005 -0.00014 -0.00011 -0.00025 2.55972 R39 1.92516 -0.00000 -0.00000 -0.00001 -0.00001 1.92514 R40 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 R41 2.28848 -0.00001 -0.00000 -0.00001 -0.00002 2.28846 R42 2.57096 0.00001 -0.00004 0.00000 -0.00003 2.57093 R43 1.84496 0.00001 0.00004 0.00002 0.00006 1.84502 R44 16.04153 0.00002 0.09874 0.00773 0.10647 16.14800 R45 1.84388 -0.00002 0.00001 -0.00002 -0.00001 1.84387 A1 1.96870 -0.00000 -0.00004 -0.00002 -0.00007 1.96863 A2 1.91627 0.00000 -0.00001 0.00003 0.00003 1.91630 A3 1.91578 -0.00000 0.00005 -0.00003 0.00002 1.91580 A4 1.89361 0.00000 -0.00002 0.00004 0.00002 1.89363 A5 1.90549 -0.00000 0.00002 -0.00003 -0.00001 1.90548 A6 1.86073 -0.00000 0.00000 0.00001 0.00002 1.86075 A7 1.97071 0.00000 0.00007 0.00002 0.00009 1.97080 A8 1.92435 -0.00000 -0.00004 0.00002 -0.00001 1.92433 A9 1.92045 -0.00000 0.00004 -0.00008 -0.00004 1.92041 A10 1.89665 0.00000 -0.00006 0.00010 0.00004 1.89669 A11 1.88743 -0.00000 0.00001 -0.00007 -0.00005 1.88738 A12 1.86057 0.00000 -0.00003 0.00000 -0.00003 1.86054 A13 1.92273 0.00000 0.00001 0.00002 0.00003 1.92277 A14 1.89912 -0.00000 -0.00002 0.00000 -0.00002 1.89910 A15 1.89794 -0.00000 0.00005 0.00001 0.00006 1.89800 A16 1.93279 0.00000 0.00010 0.00009 0.00019 1.93299 A17 1.95819 -0.00000 -0.00016 -0.00013 -0.00030 1.95790 A18 1.85082 0.00000 0.00001 0.00002 0.00003 1.85086 A19 1.91008 0.00000 -0.00014 0.00003 -0.00012 1.90996 A20 1.93407 -0.00001 0.00004 -0.00008 -0.00003 1.93404 A21 1.88507 0.00000 0.00004 0.00006 0.00009 1.88517 A22 1.96424 0.00000 -0.00004 0.00004 -0.00001 1.96424 A23 1.87394 -0.00000 0.00005 -0.00001 0.00004 1.87398 A24 1.89375 -0.00000 0.00006 -0.00003 0.00003 1.89378 A25 2.08126 -0.00000 -0.00019 -0.00014 -0.00033 2.08093 A26 2.18428 -0.00001 -0.00004 -0.00005 -0.00009 2.18419 A27 1.96180 0.00001 -0.00004 0.00005 0.00001 1.96181 A28 2.13696 -0.00000 0.00009 -0.00001 0.00007 2.13704 A29 1.91027 -0.00000 0.00001 -0.00000 0.00001 1.91028 A30 1.88896 0.00000 -0.00008 0.00002 -0.00006 1.88890 A31 1.83289 -0.00000 -0.00002 0.00002 0.00000 1.83290 A32 2.09430 0.00000 0.00004 0.00004 0.00008 2.09437 A33 2.23018 -0.00000 -0.00005 -0.00009 -0.00014 2.23004 A34 1.95870 -0.00000 0.00001 0.00005 0.00006 1.95876 A35 1.85303 0.00000 0.00000 0.00007 0.00008 1.85311 A36 2.18325 -0.00000 -0.00336 -0.00052 -0.00388 2.17936 A37 0.34954 -0.00001 -0.00267 -0.00021 -0.00288 0.34666 A38 1.91744 0.00000 -0.00014 0.00008 -0.00006 1.91738 A39 1.97852 -0.00000 -0.00014 -0.00001 -0.00015 1.97837 A40 1.94068 -0.00000 -0.00020 -0.00003 -0.00023 1.94045 A41 1.99256 0.00000 0.00002 0.00008 0.00010 1.99266 A42 2.00242 0.00000 -0.00000 0.00001 0.00001 2.00244 A43 1.95671 0.00000 0.00002 0.00006 0.00008 1.95678 A44 1.94648 -0.00000 -0.00002 -0.00001 -0.00003 1.94645 A45 1.90369 0.00000 0.00002 0.00005 0.00007 1.90376 A46 1.90097 -0.00000 -0.00003 -0.00007 -0.00010 1.90086 A47 1.92679 0.00000 0.00000 0.00001 0.00001 1.92680 A48 1.91264 0.00000 0.00002 -0.00001 0.00001 1.91265 A49 1.87155 -0.00000 0.00002 0.00003 0.00005 1.87161 A50 1.90623 -0.00000 -0.00011 -0.00010 -0.00022 1.90602 A51 1.92968 -0.00000 -0.00001 -0.00004 -0.00005 1.92963 A52 1.88877 0.00000 0.00003 0.00007 0.00010 1.88887 A53 1.96645 0.00000 0.00001 -0.00003 -0.00002 1.96643 A54 1.87522 -0.00000 0.00004 0.00005 0.00009 1.87531 A55 1.89515 0.00000 0.00005 0.00006 0.00010 1.89525 A56 1.98605 0.00001 0.00012 -0.00000 0.00011 1.98616 A57 1.93905 -0.00000 0.00003 -0.00003 0.00000 1.93905 A58 1.89147 -0.00000 -0.00007 -0.00006 -0.00013 1.89134 A59 1.86735 -0.00000 -0.00002 0.00009 0.00007 1.86741 A60 1.89576 -0.00001 -0.00005 -0.00009 -0.00014 1.89562 A61 1.88117 0.00000 -0.00001 0.00010 0.00009 1.88126 A62 2.17975 -0.00001 -0.00008 -0.00006 -0.00014 2.17961 A63 1.95893 0.00000 0.00002 0.00004 0.00006 1.95899 A64 2.14434 0.00000 0.00006 0.00002 0.00007 2.14441 A65 1.91318 0.00000 0.00003 0.00006 0.00009 1.91327 A66 1.89029 0.00000 -0.00002 -0.00000 -0.00002 1.89027 A67 1.83546 0.00000 0.00004 0.00010 0.00015 1.83561 A68 2.19743 0.00001 -0.00003 0.00007 0.00004 2.19748 A69 1.95594 -0.00001 -0.00006 -0.00005 -0.00011 1.95583 A70 2.12971 -0.00000 0.00008 -0.00001 0.00007 2.12978 A71 1.85812 -0.00000 0.00004 0.00003 0.00006 1.85819 A72 2.32753 -0.00005 -0.00116 -0.00135 -0.00252 2.32501 A73 1.84437 0.00002 -0.00007 0.00003 -0.00001 1.84436 A74 0.51995 -0.00007 0.00078 -0.00095 -0.00015 0.51980 A75 2.80805 -0.00000 0.00315 0.00020 0.00334 2.81139 A76 2.59965 0.00008 -0.00090 0.00109 0.00017 2.59982 D1 3.09100 -0.00000 0.00006 -0.00058 -0.00052 3.09048 D2 -1.06697 0.00000 -0.00000 -0.00042 -0.00042 -1.06740 D3 0.98043 -0.00000 -0.00004 -0.00045 -0.00049 0.97994 D4 -1.07804 -0.00000 -0.00001 -0.00052 -0.00052 -1.07857 D5 1.04717 0.00000 -0.00006 -0.00036 -0.00042 1.04675 D6 3.09457 0.00000 -0.00010 -0.00039 -0.00049 3.09408 D7 0.96199 -0.00000 0.00002 -0.00050 -0.00048 0.96151 D8 3.08720 0.00000 -0.00004 -0.00034 -0.00038 3.08683 D9 -1.14858 0.00000 -0.00007 -0.00037 -0.00044 -1.14902 D10 3.13735 0.00000 -0.00042 0.00001 -0.00042 3.13694 D11 -1.02390 0.00000 -0.00030 0.00013 -0.00017 -1.02407 D12 0.98467 0.00000 -0.00026 0.00016 -0.00011 0.98457 D13 1.01037 -0.00000 -0.00037 -0.00005 -0.00042 1.00995 D14 3.13230 0.00000 -0.00024 0.00007 -0.00017 3.13213 D15 -1.14231 0.00000 -0.00021 0.00010 -0.00011 -1.14242 D16 -1.01103 -0.00000 -0.00038 -0.00007 -0.00044 -1.01148 D17 1.11090 -0.00000 -0.00025 0.00006 -0.00019 1.11070 D18 3.11947 0.00000 -0.00021 0.00008 -0.00013 3.11934 D19 2.99318 0.00000 -0.00105 0.00145 0.00041 2.99358 D20 -1.11380 0.00000 -0.00118 0.00147 0.00029 -1.11351 D21 0.95832 0.00000 -0.00106 0.00142 0.00036 0.95868 D22 0.85243 0.00000 -0.00100 0.00134 0.00034 0.85276 D23 3.02863 0.00000 -0.00113 0.00135 0.00022 3.02885 D24 -1.18244 0.00000 -0.00101 0.00130 0.00030 -1.18214 D25 -1.16076 0.00000 -0.00094 0.00132 0.00038 -1.16038 D26 1.01544 0.00000 -0.00107 0.00133 0.00027 1.01571 D27 3.08756 -0.00000 -0.00095 0.00129 0.00034 3.08790 D28 -2.89446 -0.00000 -0.00231 -0.00149 -0.00379 -2.89825 D29 1.28695 -0.00000 -0.00236 -0.00156 -0.00392 1.28303 D30 -0.77733 -0.00000 -0.00234 -0.00156 -0.00390 -0.78123 D31 1.85790 -0.00000 -0.00038 -0.00029 -0.00067 1.85723 D32 -1.26601 0.00000 -0.00064 0.00029 -0.00035 -1.26636 D33 -0.30064 -0.00000 -0.00030 -0.00023 -0.00054 -0.30118 D34 2.85863 0.00000 -0.00056 0.00035 -0.00022 2.85841 D35 -2.38339 -0.00000 -0.00039 -0.00021 -0.00060 -2.38398 D36 0.77588 0.00000 -0.00064 0.00037 -0.00028 0.77561 D37 2.99705 0.00000 0.00014 0.00036 0.00050 2.99754 D38 -1.29769 0.00000 0.00008 0.00039 0.00047 -1.29721 D39 -1.14099 0.00000 -0.00004 0.00036 0.00032 -1.14067 D40 0.84747 0.00000 -0.00010 0.00039 0.00029 0.84776 D41 0.93019 0.00000 0.00003 0.00035 0.00039 0.93057 D42 2.91864 0.00000 -0.00002 0.00039 0.00036 2.91900 D43 3.01632 0.00000 0.00021 0.00025 0.00046 3.01678 D44 -0.12872 0.00000 0.00027 0.00026 0.00054 -0.12818 D45 3.11097 0.00000 -0.00044 -0.00081 -0.00122 3.10975 D46 -3.04411 0.00000 0.00117 0.00037 0.00151 -3.04260 D47 -0.01350 0.00001 -0.00069 -0.00025 -0.00091 -0.01440 D48 0.11461 0.00001 0.00092 0.00093 0.00182 0.11643 D49 0.14981 0.00000 0.00034 0.00032 0.00066 0.15047 D50 2.33286 -0.00000 -0.00014 0.00034 0.00020 2.33306 D51 -2.98884 0.00000 0.00028 0.00031 0.00059 -2.98825 D52 -0.80579 -0.00000 -0.00019 0.00033 0.00013 -0.80565 D53 2.53672 0.00000 0.00038 0.00039 0.00077 2.53750 D54 0.24394 -0.00000 0.00034 0.00021 0.00055 0.24449 D55 -0.60809 0.00000 0.00044 0.00040 0.00085 -0.60724 D56 -2.90087 -0.00000 0.00040 0.00022 0.00062 -2.90025 D57 2.89151 -0.00002 -0.00828 -0.00394 -0.01224 2.87927 D58 0.06012 -0.00001 -0.00123 -0.00070 -0.00194 0.05818 D59 -0.70461 -0.00001 0.00123 -0.00022 0.00102 -0.70360 D60 -0.33817 -0.00000 0.00878 0.00350 0.01227 -0.32591 D61 -3.04442 -0.00000 0.00013 -0.00027 -0.00014 -3.04456 D62 1.06546 0.00000 0.00021 -0.00013 0.00008 1.06554 D63 -1.00806 -0.00000 0.00014 -0.00023 -0.00008 -1.00814 D64 -0.91173 -0.00000 0.00013 -0.00023 -0.00010 -0.91183 D65 -3.08503 0.00000 0.00021 -0.00009 0.00012 -3.08492 D66 1.12463 -0.00000 0.00014 -0.00018 -0.00004 1.12459 D67 1.12566 0.00000 0.00015 -0.00020 -0.00006 1.12561 D68 -1.04764 0.00000 0.00022 -0.00007 0.00016 -1.04748 D69 -3.12116 -0.00000 0.00016 -0.00016 -0.00000 -3.12117 D70 -3.07751 0.00000 0.00014 0.00082 0.00096 -3.07655 D71 1.09686 0.00000 0.00007 0.00073 0.00079 1.09765 D72 -0.96675 0.00000 0.00010 0.00066 0.00076 -0.96599 D73 1.08634 0.00000 0.00014 0.00075 0.00089 1.08723 D74 -1.02247 -0.00000 0.00006 0.00066 0.00072 -1.02175 D75 -3.08608 -0.00000 0.00010 0.00059 0.00069 -3.08539 D76 -0.97123 0.00000 0.00010 0.00072 0.00081 -0.97041 D77 -3.08005 -0.00000 0.00002 0.00063 0.00065 -3.07940 D78 1.13954 -0.00000 0.00006 0.00055 0.00061 1.14015 D79 -1.87149 0.00001 0.00113 0.00099 0.00212 -1.86937 D80 1.25118 0.00000 0.00104 0.00082 0.00186 1.25304 D81 0.28012 0.00000 0.00103 0.00085 0.00188 0.28201 D82 -2.88039 -0.00000 0.00095 0.00067 0.00162 -2.87877 D83 2.36675 0.00000 0.00113 0.00093 0.00206 2.36881 D84 -0.79376 -0.00000 0.00104 0.00076 0.00180 -0.79197 D85 -2.94438 0.00000 0.00042 0.00048 0.00089 -2.94348 D86 1.34509 -0.00000 0.00036 0.00032 0.00068 1.34578 D87 1.20030 0.00000 0.00057 0.00066 0.00123 1.20153 D88 -0.79341 0.00000 0.00051 0.00051 0.00102 -0.79239 D89 -0.87473 0.00000 0.00048 0.00058 0.00105 -0.87368 D90 -2.86845 0.00000 0.00042 0.00043 0.00084 -2.86760 D91 -2.24327 0.00000 -0.00066 0.00107 0.00042 -2.24285 D92 0.91285 0.00000 -0.00037 0.00088 0.00051 0.91336 D93 -0.09477 0.00000 -0.00056 0.00110 0.00054 -0.09423 D94 3.06135 0.00000 -0.00027 0.00091 0.00064 3.06198 D95 1.93155 0.00000 -0.00060 0.00122 0.00061 1.93217 D96 -1.19551 0.00000 -0.00032 0.00103 0.00070 -1.19481 D97 -3.10786 0.00000 0.00008 0.00022 0.00030 -3.10755 D98 0.01526 -0.00000 -0.00000 0.00004 0.00004 0.01530 D99 2.90444 0.00001 -0.00609 -0.00103 -0.00711 2.89733 D100 3.12971 -0.00002 -0.00044 -0.00009 -0.00055 3.12916 D101 -0.22328 0.00001 -0.00582 -0.00122 -0.00703 -0.23030 D102 0.00200 -0.00002 -0.00017 -0.00028 -0.00046 0.00154 D103 0.07553 0.00001 0.02015 0.00672 0.02687 0.10240 D104 -0.37214 0.00001 0.00896 0.00396 0.01294 -0.35921 D105 -2.78229 0.00002 0.00738 0.00219 0.00959 -2.77270 D106 0.02630 0.00000 -0.00106 -0.00025 -0.00128 0.02502 Item Value Threshold Converged? Maximum Force 0.000076 0.002500 YES RMS Force 0.000010 0.001667 YES Maximum Displacement 0.086553 0.010000 NO RMS Displacement 0.026367 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531419 0.000000 3 C 1.531976 2.551481 0.000000 4 C 2.565394 1.546451 3.934342 0.000000 5 N 2.447746 3.820864 1.452625 5.012702 0.000000 6 C 3.889889 2.511531 5.060680 1.530245 6.297349 7 N 3.038428 2.474365 4.420711 1.458739 5.300652 8 C 3.636390 4.887918 2.358814 6.186309 1.279910 9 O 4.778789 3.383668 5.891339 2.438820 7.153731 10 O 4.357065 3.027622 5.393164 2.401029 6.640319 11 N 4.739517 6.114795 3.656657 7.297096 2.323179 12 N 4.348290 5.301672 2.853447 6.755372 2.403911 13 C 16.534075 15.079074 17.257622 14.488214 18.629467 14 C 17.904307 16.433885 18.584527 15.881142 19.973484 15 C 15.986231 14.566615 16.629521 14.083796 17.983048 16 C 18.577628 17.090532 19.331359 16.441292 20.725675 17 N 17.848441 16.366082 18.428565 15.928458 19.838613 18 C 14.644793 13.250695 15.322219 12.745505 16.652943 19 O 18.778160 17.270426 19.520878 16.627105 20.933273 20 O 19.051629 17.587670 19.877101 16.854078 21.245031 21 O 14.472494 13.138383 15.152261 12.641078 16.436343 22 O 13.709655 12.274596 14.414111 11.740809 15.773720 23 H 1.098407 2.165897 2.149686 2.825556 2.665269 24 H 1.094024 2.162266 2.155197 2.771025 2.674701 25 H 2.170955 1.097345 2.815322 2.163854 4.143944 26 H 2.170514 1.100564 2.774244 2.159273 4.119110 27 H 2.158182 2.776464 1.104405 4.200417 2.113458 28 H 2.160585 2.759346 1.108753 4.219774 2.134355 29 H 2.747277 2.155087 4.196423 1.097105 5.094123 30 H 3.906887 3.357608 5.355013 2.038776 6.159086 31 H 3.537860 2.772870 4.723487 2.025005 5.706020 32 H 5.256854 3.851427 6.223558 3.228688 7.521602 33 H 4.654000 6.130939 3.844992 7.153803 2.396271 34 H 5.529698 6.859037 4.339609 8.093683 3.082406 35 H 5.176771 6.126501 3.729780 7.569978 3.186949 36 H 4.007802 4.710701 2.507786 6.223059 2.616159 37 H 16.716696 15.281360 17.516481 14.599544 18.863976 38 H 15.867099 14.388594 16.601956 13.784464 17.991009 39 H 18.577419 17.129491 19.247489 16.588379 20.619203 40 H 16.707440 15.319415 17.341541 14.845379 18.670300 41 H 15.975126 14.544716 16.533095 14.160932 17.905398 42 H 18.810773 17.328010 19.363729 16.913819 20.776830 43 H 17.522671 16.021040 18.111305 15.571275 19.536071 44 H 19.497604 18.026712 20.359066 17.244890 21.729022 45 H 12.882251 11.469189 13.613021 10.917937 14.953171 6 7 8 9 10 6 C 0.000000 7 N 2.486182 0.000000 8 C 7.386368 6.543166 0.000000 9 O 1.212474 2.831377 8.244345 0.000000 10 O 1.356743 3.664427 7.626701 2.252960 0.000000 11 N 8.584075 7.556975 1.401759 9.469852 8.822148 12 N 7.759020 7.254250 1.396677 8.571282 7.897184 13 C 12.992631 15.302653 19.376852 12.570749 12.277467 14 C 14.374061 16.674576 20.695816 13.908349 13.690355 15 C 12.621730 15.016323 18.662974 12.321560 11.786118 16 C 14.923450 17.128058 21.507325 14.367557 14.340711 17 N 14.418891 16.736587 20.504443 13.932997 13.755745 18 C 11.308666 13.714480 17.350846 11.079650 10.422183 19 O 15.099937 17.242738 21.723594 14.461988 14.608942 20 O 15.354681 17.530766 22.062803 14.830022 14.750524 21 O 11.263677 13.680166 17.115031 11.158172 10.277485 22 O 10.267287 12.645070 16.511057 9.948779 9.473893 23 H 4.166121 3.450433 3.805804 5.202504 4.411104 24 H 4.220172 2.676503 3.938275 4.946651 4.944614 25 H 2.642400 3.405068 5.043959 3.631633 2.645906 26 H 2.779071 2.691734 5.100585 3.302895 3.498676 27 H 5.194421 4.518270 2.784770 5.837567 5.677513 28 H 5.125607 5.006918 2.627543 6.031089 5.189925 29 H 2.132547 2.085062 6.270927 3.181116 2.536591 30 H 2.734101 1.019116 7.421787 2.933468 3.871284 31 H 2.591406 1.020537 6.895544 2.538410 3.909999 32 H 1.879256 4.349868 8.474824 2.280788 0.976187 33 H 8.535882 7.275557 1.990032 9.416709 8.854895 34 H 9.358145 8.288639 2.031212 10.185800 9.640495 35 H 8.544255 8.148135 2.034127 9.405571 8.567773 36 H 7.085158 6.840919 2.038784 7.873998 7.168163 37 H 13.119974 15.389933 19.653436 12.714226 12.401905 38 H 12.271729 14.542166 18.761668 11.779391 11.635706 39 H 15.097732 17.430806 21.320150 14.692685 14.348142 40 H 13.410230 15.820338 19.327586 13.172916 12.513274 41 H 12.695940 15.109230 18.536749 12.381000 11.873813 42 H 15.404868 17.720222 21.422696 14.911055 14.745112 43 H 14.051349 16.315657 20.222837 13.494172 13.470614 44 H 15.745072 17.853211 22.578172 15.165748 15.207715 45 H 9.465841 11.856283 15.702633 9.212400 8.624519 11 12 13 14 15 11 N 0.000000 12 N 2.323132 0.000000 13 C 20.661607 19.170715 0.000000 14 C 21.998293 20.438034 1.546139 0.000000 15 C 19.929913 18.401371 1.536605 2.548523 0.000000 16 C 22.816695 21.307001 2.508398 1.531020 3.883084 17 N 21.831531 20.158528 2.469845 1.458126 2.982056 18 C 18.596083 17.138567 2.553192 3.913240 1.511162 19 O 23.054874 21.510798 3.382403 2.435961 4.758851 20 O 23.344404 21.928484 3.012399 2.397665 4.364455 21 O 18.316009 16.926306 3.567872 4.876973 2.428291 22 O 17.785247 16.319804 2.895025 4.319484 2.383039 23 H 4.725077 4.649671 16.631185 18.040605 16.044200 24 H 4.890102 4.822892 17.125965 18.494204 16.656172 25 H 6.307785 5.262993 14.502378 15.858281 13.900704 26 H 6.397227 5.353410 15.080580 16.382501 14.611066 27 H 4.115601 2.980205 17.276978 18.557899 16.690292 28 H 3.952828 2.714389 16.749986 18.068881 16.042512 29 H 7.265057 6.953282 14.657676 16.094029 14.214519 30 H 8.367624 8.194603 15.116674 16.507315 14.898536 31 H 7.981448 7.482103 15.094540 16.419679 14.858929 32 H 9.705419 8.656222 11.335551 12.738626 10.871392 33 H 1.014489 3.192913 20.899526 22.263125 20.214680 34 H 1.015867 2.512567 21.387000 22.697099 20.652127 35 H 2.460318 1.013681 19.643513 20.906070 18.811266 36 H 3.219854 1.011730 18.223606 19.475462 17.452202 37 H 20.913398 19.517893 1.095549 2.167494 2.175971 38 H 20.065372 18.566029 1.096363 2.165956 2.166263 39 H 22.603711 21.054119 2.157535 1.097036 2.749021 40 H 20.569251 19.061757 2.183437 2.830248 1.093723 41 H 19.824852 18.199260 2.150548 2.729211 1.096385 42 H 22.753619 21.046414 3.351288 2.040014 3.833248 43 H 21.567302 19.884803 2.792575 2.025420 3.511711 44 H 23.863933 22.473420 3.839160 3.228724 5.264090 45 H 16.958357 15.548952 3.794188 5.260116 3.206037 16 17 18 19 20 16 C 0.000000 17 N 2.488145 0.000000 18 C 5.061233 4.354230 0.000000 19 O 1.211647 2.826748 5.884112 0.000000 20 O 1.354546 3.664679 5.409597 2.254815 0.000000 21 O 6.033424 5.396935 1.211000 6.947537 6.207089 22 O 5.258273 4.610056 1.360476 5.859543 5.743865 23 H 18.736970 18.051806 14.656851 19.002356 19.148544 24 H 19.096979 18.458349 15.325177 19.256340 19.557691 25 H 16.593355 15.771773 12.573534 16.821904 17.101229 26 H 17.013818 16.237979 13.357646 17.121961 17.578869 27 H 19.278891 18.335807 15.436198 19.403643 19.883203 28 H 18.885946 17.888935 14.736196 19.115360 19.445088 29 H 16.674639 16.217921 12.824316 16.930605 17.015001 30 H 16.896092 16.650026 13.589461 17.019959 17.233143 31 H 16.839910 16.422765 13.614418 16.888027 17.299005 32 H 13.380584 12.798320 9.528422 13.638594 13.808671 33 H 23.035085 22.150356 18.857454 23.273091 23.521725 34 H 23.521630 22.481844 19.344320 23.731557 24.086834 35 H 21.826361 20.615723 17.547356 22.064623 22.446444 36 H 20.352492 19.175999 16.207620 20.550219 20.993457 37 H 2.669658 3.405423 2.835127 3.672084 2.652970 38 H 2.767548 2.711006 2.772156 3.299852 3.461344 39 H 2.134173 2.085550 4.183342 3.176472 2.540346 40 H 4.194532 3.401998 2.108559 5.214083 4.466565 41 H 4.170680 2.579847 2.131475 4.868994 4.919248 42 H 2.766139 1.018743 5.270340 2.971265 3.899053 43 H 2.573538 1.020532 4.697373 2.505390 3.891721 44 H 1.880896 4.354813 6.244996 2.290316 0.976344 45 H 6.160724 5.582249 1.876223 6.767796 6.554514 21 22 23 24 25 21 O 0.000000 22 O 2.250528 0.000000 23 H 14.398900 13.787330 0.000000 24 H 15.192799 14.342795 1.757990 0.000000 25 H 12.413238 11.657007 2.505350 3.072617 0.000000 26 H 13.338490 12.320848 3.077710 2.539419 1.762247 27 H 15.348663 14.472732 3.059083 2.500455 3.150273 28 H 14.527112 13.885762 2.506408 3.064548 2.569193 29 H 12.623890 11.892810 2.559057 3.022019 2.520215 30 H 13.550743 12.520696 4.129707 3.520515 4.176651 31 H 13.667951 12.486926 4.167569 3.165743 3.695787 32 H 9.437681 8.545154 5.370503 5.825224 3.437853 33 H 18.572652 18.027784 4.557518 4.625189 6.452546 34 H 19.091819 18.520069 5.632686 5.619408 7.071274 35 H 17.288186 16.786562 5.337118 5.708379 5.976149 36 H 16.019066 15.382793 4.404081 4.629377 4.554844 37 H 3.621273 3.254352 16.761905 17.285186 14.728679 38 H 3.918518 2.563354 16.016003 16.420965 13.859342 39 H 4.947695 4.881057 18.667663 19.200252 16.513815 40 H 2.543669 3.285920 16.714010 17.406868 14.617228 41 H 3.061675 2.708120 16.087562 16.665108 13.858475 42 H 6.249824 5.609972 19.025364 19.425679 16.727247 43 H 5.836467 4.657489 17.777225 18.091648 15.476167 44 H 7.063754 6.455075 19.614189 19.959566 17.588889 45 H 2.267983 0.975735 12.920330 13.526288 10.839956 26 27 28 29 30 26 H 0.000000 27 H 2.543015 0.000000 28 H 3.060240 1.768045 0.000000 29 H 3.054024 4.710349 4.413646 0.000000 30 H 3.654623 5.517740 5.916452 2.327674 0.000000 31 H 2.575100 4.582404 5.313033 2.917138 1.618352 32 H 4.142198 6.415915 5.974430 3.454136 4.475402 33 H 6.478300 4.370481 4.334625 7.056497 8.015296 34 H 7.018842 4.592280 4.642485 8.142406 9.129755 35 H 6.247801 3.959101 3.423409 7.686717 9.067712 36 H 4.700915 2.534939 2.107672 6.494518 7.802532 37 H 15.340899 17.584573 17.034513 14.707176 15.137407 38 H 14.338902 16.575339 16.137719 14.011433 14.359099 39 H 17.123547 19.262378 18.694485 16.751163 17.261416 40 H 15.413211 17.447501 16.719368 14.919697 15.695983 41 H 14.526733 16.541061 15.921377 14.354938 15.059012 42 H 17.181867 19.254645 18.813030 17.214814 17.643516 43 H 15.838811 17.969573 17.615640 15.916030 16.229325 44 H 17.996364 20.344052 19.969927 17.424355 17.522254 45 H 11.569627 13.716718 13.083208 11.024427 11.726661 31 32 33 34 35 31 H 0.000000 32 H 4.436696 0.000000 33 H 7.763210 9.774000 0.000000 34 H 8.632000 10.499079 1.675073 0.000000 35 H 8.419815 9.319116 3.448896 2.524254 0.000000 36 H 7.009959 7.872657 4.001396 3.507575 1.680281 37 H 15.228434 11.476487 21.106589 21.672459 19.998969 38 H 14.285438 10.677412 20.291780 20.775978 19.079029 39 H 17.218925 13.412287 22.878417 23.315415 21.485341 40 H 15.709110 11.623971 20.861174 21.304623 19.431751 41 H 14.904234 10.953634 20.156210 20.508231 18.597607 42 H 17.391667 13.788401 23.089582 23.390202 21.492201 43 H 15.951014 12.502670 21.874836 22.200756 20.380604 44 H 17.597099 14.264861 24.015768 24.605382 23.021996 45 H 11.748122 7.713535 17.183842 17.713697 16.011759 36 37 38 39 40 36 H 0.000000 37 H 18.591696 0.000000 38 H 17.616268 1.764656 0.000000 39 H 20.095674 2.505387 3.059518 0.000000 40 H 18.121476 2.519552 3.080951 2.583958 0.000000 41 H 17.231416 3.065282 2.512560 3.021641 1.769453 42 H 20.058399 4.176855 3.679910 2.311533 4.055073 43 H 18.900212 3.727937 2.626263 2.913700 4.145476 44 H 21.543452 3.455183 4.106194 3.458259 5.426197 45 H 14.627269 3.999487 3.472511 5.773618 3.973997 41 42 43 44 45 41 H 0.000000 42 H 3.406965 0.000000 43 H 3.085333 1.619733 0.000000 44 H 5.793091 4.516153 4.418925 0.000000 45 H 3.559843 6.578734 5.622132 7.243339 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.787401 0.590997 -0.281051 2 6 0 6.316908 0.727105 0.124371 3 6 0 8.518883 -0.506328 0.498540 4 6 0 5.594453 1.881288 -0.608726 5 7 0 9.903002 -0.590276 0.065773 6 6 0 4.095169 1.814857 -0.309751 7 7 0 6.179449 3.168913 -0.251344 8 6 0 10.600950 -1.610372 0.398101 9 8 0 3.495691 2.570993 0.424400 10 8 0 3.485922 0.783880 -0.947445 11 7 0 11.887063 -1.782532 -0.132186 12 7 0 10.246845 -2.641719 1.270821 13 6 0 -8.721912 -0.312534 -0.238304 14 6 0 -10.065642 -0.515569 0.499065 15 6 0 -8.038186 -1.654288 -0.543869 16 6 0 -10.765084 0.837596 0.653160 17 7 0 -9.852762 -1.186747 1.775910 18 6 0 -6.677221 -1.513044 -1.185304 19 8 0 -10.866878 1.450535 1.693368 20 8 0 -11.249432 1.301378 -0.523746 21 8 0 -6.309714 -2.062849 -2.199785 22 8 0 -5.861118 -0.687532 -0.475796 23 1 0 7.858108 0.362933 -1.353191 24 1 0 8.302776 1.544024 -0.129335 25 1 0 5.779191 -0.208047 -0.076921 26 1 0 6.239564 0.907458 1.207298 27 1 0 8.459376 -0.276828 1.577196 28 1 0 7.977788 -1.463918 0.358641 29 1 0 5.720306 1.729144 -1.687916 30 1 0 5.784022 3.897542 -0.844080 31 1 0 5.877917 3.404960 0.694624 32 1 0 2.549662 0.809076 -0.672263 33 1 0 12.163990 -0.950141 -0.641721 34 1 0 12.580588 -2.032801 0.566651 35 1 0 10.612686 -3.550322 1.009764 36 1 0 9.263084 -2.679870 1.503962 37 1 0 -8.902313 0.243796 -1.164685 38 1 0 -8.063012 0.301848 0.386512 39 1 0 -10.707753 -1.148457 -0.125943 40 1 0 -8.647892 -2.262305 -1.218260 41 1 0 -7.926196 -2.206965 0.396379 42 1 0 -10.748686 -1.481297 2.161135 43 1 0 -9.488026 -0.503381 2.440337 44 1 0 -11.645795 2.173551 -0.335444 45 1 0 -5.014652 -0.672969 -0.960916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4486489 0.0219270 0.0214125 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1479.2317787392 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14275665 A.U. after 9 cycles Convg = 0.9391D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000069920 RMS 0.000009058 Step number 45 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.42D-01 RLast= 1.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00038 0.00125 0.00179 0.00200 Eigenvalues --- 0.00229 0.00236 0.00251 0.00308 0.00358 Eigenvalues --- 0.00382 0.00583 0.00827 0.01353 0.01624 Eigenvalues --- 0.02055 0.02793 0.02859 0.02996 0.03003 Eigenvalues --- 0.03260 0.03420 0.03542 0.03618 0.03728 Eigenvalues --- 0.03770 0.03814 0.03955 0.04165 0.04333 Eigenvalues --- 0.04573 0.04614 0.04651 0.04690 0.04741 Eigenvalues --- 0.04768 0.04844 0.05027 0.05338 0.05442 Eigenvalues --- 0.05758 0.05994 0.06119 0.06581 0.06640 Eigenvalues --- 0.08090 0.08302 0.08333 0.09224 0.09836 Eigenvalues --- 0.11472 0.12042 0.12214 0.12261 0.13071 Eigenvalues --- 0.13151 0.14107 0.15746 0.15792 0.15918 Eigenvalues --- 0.15940 0.16021 0.16024 0.16063 0.16119 Eigenvalues --- 0.16169 0.16612 0.16946 0.17430 0.17780 Eigenvalues --- 0.19339 0.19566 0.21669 0.21925 0.22151 Eigenvalues --- 0.22257 0.23154 0.24243 0.24729 0.24948 Eigenvalues --- 0.25017 0.25350 0.25640 0.26674 0.27237 Eigenvalues --- 0.27361 0.27436 0.27592 0.27860 0.28122 Eigenvalues --- 0.29674 0.33851 0.34244 0.34277 0.34302 Eigenvalues --- 0.34313 0.34369 0.34391 0.34403 0.34419 Eigenvalues --- 0.34445 0.34460 0.34507 0.34833 0.35701 Eigenvalues --- 0.36760 0.37627 0.37981 0.43989 0.43994 Eigenvalues --- 0.44013 0.44214 0.46570 0.47133 0.53209 Eigenvalues --- 0.58931 0.60938 0.61171 0.61910 0.63288 Eigenvalues --- 0.67355 0.75140 0.76792 0.78570 0.88284 Eigenvalues --- 0.91069 0.93912 0.94543 1.003871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.492 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.96630 -0.96630 Cosine: 0.559 > 0.500 Length: 6.273 GDIIS step was calculated using 2 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.02777832 RMS(Int)= 0.00002552 Iteration 2 RMS(Cart)= 0.00008305 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89396 -0.00000 -0.00001 0.00001 -0.00000 2.89396 R2 2.89502 0.00000 -0.00004 0.00000 -0.00004 2.89497 R3 2.07569 0.00000 -0.00001 -0.00000 -0.00001 2.07568 R4 2.06741 -0.00000 0.00001 -0.00001 0.00000 2.06741 R5 2.92237 0.00000 -0.00004 -0.00000 -0.00004 2.92233 R6 2.07368 -0.00000 0.00001 -0.00001 -0.00001 2.07368 R7 2.07976 0.00000 0.00001 0.00001 0.00002 2.07978 R8 2.74506 -0.00002 0.00015 -0.00002 0.00013 2.74520 R9 2.08702 -0.00000 0.00004 0.00000 0.00004 2.08706 R10 2.09524 0.00000 -0.00004 0.00001 -0.00003 2.09521 R11 2.89174 -0.00002 0.00016 -0.00004 0.00011 2.89185 R12 2.75662 0.00000 -0.00001 0.00001 -0.00001 2.75661 R13 2.07323 0.00000 -0.00000 0.00002 0.00001 2.07324 R14 2.41868 0.00000 -0.00000 0.00000 -0.00000 2.41868 R15 2.29124 -0.00000 0.00000 0.00000 0.00001 2.29125 R16 2.56387 -0.00000 -0.00008 -0.00001 -0.00010 2.56378 R17 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 R18 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92854 R19 2.64894 -0.00001 0.00003 -0.00001 0.00003 2.64897 R20 2.63934 -0.00002 0.00008 -0.00000 0.00008 2.63942 R21 1.84473 0.00001 0.00007 -0.00001 0.00005 1.84478 R22 16.29798 -0.00001 0.10465 0.00666 0.11131 16.40929 R23 1.91711 -0.00001 0.00005 -0.00001 0.00004 1.91715 R24 1.91971 -0.00001 0.00006 -0.00001 0.00005 1.91976 R25 1.91558 -0.00000 -0.00001 -0.00000 -0.00001 1.91557 R26 1.91189 -0.00000 -0.00001 0.00000 -0.00001 1.91189 R27 2.92178 -0.00000 0.00004 0.00000 0.00004 2.92182 R28 2.90376 0.00000 0.00001 0.00000 0.00001 2.90377 R29 2.07029 -0.00000 0.00002 -0.00000 0.00002 2.07031 R30 2.07182 0.00000 -0.00002 0.00001 -0.00001 2.07182 R31 2.89321 -0.00002 0.00010 -0.00005 0.00005 2.89326 R32 2.75546 0.00000 -0.00002 -0.00001 -0.00002 2.75544 R33 2.07310 0.00000 -0.00002 0.00000 -0.00002 2.07308 R34 2.85568 -0.00000 0.00003 -0.00002 0.00002 2.85570 R35 2.06684 -0.00000 -0.00000 -0.00001 -0.00001 2.06683 R36 2.07187 0.00000 0.00001 -0.00000 0.00001 2.07188 R37 2.28968 -0.00001 0.00004 -0.00000 0.00004 2.28972 R38 2.55972 0.00003 -0.00024 0.00002 -0.00022 2.55950 R39 1.92514 0.00000 -0.00001 -0.00000 -0.00001 1.92513 R40 1.92853 -0.00000 0.00000 -0.00000 0.00000 1.92853 R41 2.28846 0.00000 -0.00002 0.00001 -0.00000 2.28845 R42 2.57093 0.00002 -0.00003 0.00003 0.00000 2.57093 R43 1.84502 -0.00001 0.00006 -0.00002 0.00004 1.84506 R44 16.14800 0.00002 0.10288 0.00740 0.11029 16.25829 R45 1.84387 -0.00002 -0.00001 -0.00000 -0.00001 1.84386 A1 1.96863 -0.00000 -0.00006 -0.00004 -0.00010 1.96853 A2 1.91630 0.00000 0.00003 0.00002 0.00005 1.91635 A3 1.91580 -0.00000 0.00002 0.00002 0.00004 1.91585 A4 1.89363 0.00000 0.00002 -0.00001 0.00001 1.89363 A5 1.90548 0.00000 -0.00001 0.00003 0.00002 1.90549 A6 1.86075 -0.00000 0.00002 -0.00003 -0.00001 1.86074 A7 1.97080 0.00000 0.00009 0.00005 0.00014 1.97094 A8 1.92433 0.00000 -0.00001 -0.00002 -0.00003 1.92430 A9 1.92041 -0.00000 -0.00004 0.00004 0.00000 1.92042 A10 1.89669 -0.00000 0.00003 -0.00010 -0.00007 1.89662 A11 1.88738 -0.00000 -0.00005 0.00004 -0.00001 1.88736 A12 1.86054 0.00000 -0.00003 -0.00002 -0.00005 1.86050 A13 1.92277 0.00000 0.00003 0.00001 0.00004 1.92281 A14 1.89910 -0.00000 -0.00002 -0.00003 -0.00004 1.89906 A15 1.89800 -0.00000 0.00006 0.00004 0.00010 1.89810 A16 1.93299 -0.00000 0.00019 0.00000 0.00019 1.93318 A17 1.95790 0.00000 -0.00029 -0.00002 -0.00031 1.95759 A18 1.85086 -0.00000 0.00003 -0.00001 0.00002 1.85088 A19 1.90996 -0.00000 -0.00011 -0.00008 -0.00019 1.90977 A20 1.93404 0.00000 -0.00003 0.00005 0.00002 1.93406 A21 1.88517 0.00000 0.00009 0.00001 0.00010 1.88527 A22 1.96424 0.00000 -0.00001 -0.00000 -0.00001 1.96423 A23 1.87398 0.00000 0.00004 0.00002 0.00007 1.87405 A24 1.89378 -0.00000 0.00003 0.00000 0.00003 1.89381 A25 2.08093 0.00001 -0.00032 -0.00003 -0.00035 2.08058 A26 2.18419 0.00000 -0.00009 0.00002 -0.00007 2.18413 A27 1.96181 0.00000 0.00001 -0.00001 0.00000 1.96181 A28 2.13704 -0.00001 0.00007 0.00000 0.00007 2.13711 A29 1.91028 -0.00000 0.00001 -0.00001 -0.00000 1.91027 A30 1.88890 0.00000 -0.00006 0.00002 -0.00004 1.88886 A31 1.83290 -0.00000 0.00000 -0.00003 -0.00003 1.83287 A32 2.09437 -0.00000 0.00008 0.00001 0.00008 2.09445 A33 2.23004 0.00000 -0.00013 -0.00002 -0.00015 2.22989 A34 1.95876 0.00000 0.00006 0.00001 0.00007 1.95884 A35 1.85311 0.00000 0.00007 0.00007 0.00016 1.85326 A36 2.17936 -0.00001 -0.00375 -0.00056 -0.00432 2.17504 A37 0.34666 -0.00001 -0.00278 -0.00025 -0.00302 0.34363 A38 1.91738 -0.00000 -0.00006 -0.00002 -0.00008 1.91730 A39 1.97837 0.00000 -0.00015 -0.00001 -0.00015 1.97822 A40 1.94045 0.00000 -0.00022 0.00000 -0.00021 1.94024 A41 1.99266 -0.00000 0.00010 -0.00010 -0.00000 1.99266 A42 2.00244 0.00000 0.00001 -0.00007 -0.00006 2.00237 A43 1.95678 -0.00000 0.00007 -0.00009 -0.00002 1.95676 A44 1.94645 -0.00000 -0.00003 -0.00001 -0.00004 1.94641 A45 1.90376 0.00000 0.00006 -0.00002 0.00005 1.90380 A46 1.90086 0.00000 -0.00010 0.00001 -0.00009 1.90077 A47 1.92680 0.00000 0.00001 0.00000 0.00002 1.92682 A48 1.91265 0.00000 0.00001 0.00001 0.00002 1.91267 A49 1.87161 -0.00000 0.00005 0.00000 0.00005 1.87166 A50 1.90602 0.00000 -0.00021 -0.00003 -0.00024 1.90577 A51 1.92963 -0.00000 -0.00005 -0.00001 -0.00006 1.92957 A52 1.88887 0.00000 0.00010 -0.00001 0.00009 1.88897 A53 1.96643 0.00000 -0.00002 0.00002 0.00001 1.96643 A54 1.87531 -0.00000 0.00009 0.00002 0.00011 1.87542 A55 1.89525 -0.00000 0.00010 0.00001 0.00011 1.89537 A56 1.98616 0.00000 0.00011 -0.00005 0.00006 1.98622 A57 1.93905 0.00000 0.00000 0.00002 0.00002 1.93908 A58 1.89134 0.00000 -0.00013 -0.00001 -0.00014 1.89120 A59 1.86741 -0.00000 0.00006 0.00001 0.00008 1.86749 A60 1.89562 -0.00000 -0.00014 0.00001 -0.00012 1.89549 A61 1.88126 -0.00000 0.00009 0.00002 0.00011 1.88137 A62 2.17961 0.00001 -0.00013 0.00003 -0.00010 2.17951 A63 1.95899 -0.00000 0.00006 -0.00003 0.00003 1.95903 A64 2.14441 -0.00001 0.00007 -0.00000 0.00007 2.14448 A65 1.91327 -0.00000 0.00009 -0.00001 0.00008 1.91335 A66 1.89027 0.00000 -0.00002 0.00002 -0.00000 1.89027 A67 1.83561 -0.00000 0.00014 -0.00002 0.00012 1.83573 A68 2.19748 -0.00000 0.00004 0.00000 0.00004 2.19752 A69 1.95583 0.00001 -0.00011 0.00003 -0.00008 1.95575 A70 2.12978 -0.00001 0.00006 -0.00003 0.00004 2.12982 A71 1.85819 -0.00000 0.00006 0.00001 0.00007 1.85826 A72 2.32501 -0.00004 -0.00244 -0.00112 -0.00358 2.32143 A73 1.84436 0.00002 -0.00001 0.00016 0.00018 1.84454 A74 0.51980 -0.00006 -0.00015 -0.00089 -0.00101 0.51879 A75 2.81139 0.00000 0.00323 0.00021 0.00341 2.81480 A76 2.59982 0.00007 0.00016 0.00098 0.00111 2.60092 D1 3.09048 -0.00000 -0.00050 0.00014 -0.00036 3.09011 D2 -1.06740 -0.00000 -0.00041 0.00003 -0.00037 -1.06777 D3 0.97994 -0.00000 -0.00047 0.00002 -0.00045 0.97949 D4 -1.07857 -0.00000 -0.00051 0.00012 -0.00039 -1.07896 D5 1.04675 -0.00000 -0.00041 0.00001 -0.00040 1.04635 D6 3.09408 -0.00000 -0.00047 -0.00000 -0.00047 3.09361 D7 0.96151 -0.00000 -0.00046 0.00011 -0.00035 0.96116 D8 3.08683 -0.00000 -0.00036 0.00000 -0.00036 3.08647 D9 -1.14902 -0.00000 -0.00043 -0.00001 -0.00044 -1.14946 D10 3.13694 0.00000 -0.00040 0.00012 -0.00028 3.13666 D11 -1.02407 0.00000 -0.00016 0.00012 -0.00004 -1.02411 D12 0.98457 -0.00000 -0.00010 0.00011 0.00001 0.98458 D13 1.00995 0.00000 -0.00041 0.00013 -0.00028 1.00967 D14 3.13213 -0.00000 -0.00016 0.00012 -0.00004 3.13208 D15 -1.14242 -0.00000 -0.00011 0.00012 0.00001 -1.14241 D16 -1.01148 0.00000 -0.00043 0.00015 -0.00028 -1.01176 D17 1.11070 -0.00000 -0.00019 0.00014 -0.00004 1.11066 D18 3.11934 -0.00000 -0.00013 0.00014 0.00001 3.11935 D19 2.99358 0.00000 0.00039 -0.00085 -0.00046 2.99313 D20 -1.11351 0.00000 0.00028 -0.00087 -0.00059 -1.11410 D21 0.95868 -0.00000 0.00035 -0.00084 -0.00048 0.95820 D22 0.85276 -0.00000 0.00033 -0.00079 -0.00046 0.85230 D23 3.02885 0.00000 0.00022 -0.00081 -0.00060 3.02826 D24 -1.18214 -0.00000 0.00029 -0.00078 -0.00049 -1.18263 D25 -1.16038 0.00000 0.00037 -0.00073 -0.00037 -1.16075 D26 1.01571 0.00000 0.00026 -0.00076 -0.00050 1.01521 D27 3.08790 -0.00000 0.00033 -0.00072 -0.00040 3.08751 D28 -2.89825 0.00000 -0.00366 -0.00097 -0.00464 -2.90289 D29 1.28303 0.00000 -0.00379 -0.00095 -0.00473 1.27830 D30 -0.78123 0.00000 -0.00377 -0.00092 -0.00469 -0.78592 D31 1.85723 -0.00000 -0.00065 0.00024 -0.00040 1.85683 D32 -1.26636 -0.00000 -0.00034 -0.00030 -0.00064 -1.26700 D33 -0.30118 -0.00000 -0.00052 0.00024 -0.00028 -0.30146 D34 2.85841 -0.00000 -0.00021 -0.00031 -0.00052 2.85789 D35 -2.38398 -0.00000 -0.00058 0.00022 -0.00035 -2.38433 D36 0.77561 -0.00000 -0.00027 -0.00032 -0.00059 0.77502 D37 2.99754 0.00000 0.00048 0.00046 0.00094 2.99849 D38 -1.29721 0.00000 0.00046 0.00043 0.00089 -1.29632 D39 -1.14067 -0.00000 0.00031 0.00039 0.00070 -1.13997 D40 0.84776 -0.00000 0.00028 0.00037 0.00065 0.84841 D41 0.93057 0.00000 0.00037 0.00042 0.00080 0.93137 D42 2.91900 0.00000 0.00035 0.00039 0.00074 2.91974 D43 3.01678 -0.00000 0.00045 -0.00000 0.00044 3.01723 D44 -0.12818 -0.00000 0.00052 0.00002 0.00054 -0.12763 D45 3.10975 0.00001 -0.00118 0.00014 -0.00099 3.10876 D46 -3.04260 0.00001 0.00145 0.00127 0.00267 -3.03993 D47 -0.01440 0.00001 -0.00088 -0.00039 -0.00122 -0.01562 D48 0.11643 0.00001 0.00176 0.00074 0.00245 0.11888 D49 0.15047 -0.00000 0.00064 -0.00009 0.00055 0.15102 D50 2.33306 0.00000 0.00019 -0.00010 0.00009 2.33316 D51 -2.98825 -0.00000 0.00057 -0.00011 0.00047 -2.98779 D52 -0.80565 -0.00000 0.00013 -0.00012 0.00001 -0.80564 D53 2.53750 -0.00000 0.00075 0.00002 0.00077 2.53827 D54 0.24449 0.00000 0.00053 0.00033 0.00086 0.24535 D55 -0.60724 -0.00000 0.00082 0.00004 0.00086 -0.60638 D56 -2.90025 0.00000 0.00060 0.00035 0.00095 -2.89930 D57 2.87927 -0.00002 -0.01183 -0.00350 -0.01537 2.86390 D58 0.05818 -0.00001 -0.00188 -0.00029 -0.00217 0.05601 D59 -0.70360 -0.00002 0.00098 -0.00252 -0.00153 -0.70513 D60 -0.32591 -0.00000 0.01185 0.00116 0.01299 -0.31291 D61 -3.04456 -0.00000 -0.00013 -0.00012 -0.00025 -3.04481 D62 1.06554 -0.00000 0.00007 -0.00012 -0.00004 1.06550 D63 -1.00814 -0.00000 -0.00008 -0.00012 -0.00020 -1.00835 D64 -0.91183 -0.00000 -0.00009 -0.00013 -0.00022 -0.91205 D65 -3.08492 -0.00000 0.00011 -0.00013 -0.00002 -3.08493 D66 1.12459 0.00000 -0.00004 -0.00013 -0.00018 1.12441 D67 1.12561 -0.00000 -0.00005 -0.00013 -0.00018 1.12542 D68 -1.04748 -0.00000 0.00015 -0.00013 0.00002 -1.04746 D69 -3.12117 0.00000 -0.00000 -0.00014 -0.00014 -3.12130 D70 -3.07655 0.00000 0.00093 0.00005 0.00098 -3.07557 D71 1.09765 -0.00000 0.00077 0.00006 0.00082 1.09847 D72 -0.96599 -0.00000 0.00073 0.00002 0.00076 -0.96523 D73 1.08723 0.00000 0.00086 0.00007 0.00093 1.08817 D74 -1.02175 0.00000 0.00070 0.00008 0.00078 -1.02097 D75 -3.08539 0.00000 0.00067 0.00005 0.00071 -3.08467 D76 -0.97041 0.00000 0.00079 0.00006 0.00085 -0.96957 D77 -3.07940 -0.00000 0.00062 0.00007 0.00069 -3.07871 D78 1.14015 -0.00000 0.00059 0.00004 0.00063 1.14078 D79 -1.86937 0.00000 0.00205 0.00027 0.00232 -1.86706 D80 1.25304 0.00000 0.00179 0.00030 0.00210 1.25514 D81 0.28201 -0.00000 0.00182 0.00025 0.00206 0.28407 D82 -2.87877 -0.00000 0.00156 0.00028 0.00185 -2.87692 D83 2.36881 0.00000 0.00199 0.00029 0.00228 2.37108 D84 -0.79197 -0.00000 0.00174 0.00032 0.00206 -0.78991 D85 -2.94348 -0.00000 0.00086 -0.00020 0.00066 -2.94282 D86 1.34578 0.00000 0.00066 -0.00019 0.00048 1.34625 D87 1.20153 -0.00000 0.00119 -0.00017 0.00102 1.20255 D88 -0.79239 0.00000 0.00098 -0.00015 0.00083 -0.79156 D89 -0.87368 -0.00000 0.00102 -0.00021 0.00081 -0.87287 D90 -2.86760 -0.00000 0.00082 -0.00019 0.00062 -2.86698 D91 -2.24285 -0.00000 0.00041 0.00013 0.00054 -2.24231 D92 0.91336 -0.00000 0.00049 0.00017 0.00066 0.91402 D93 -0.09423 -0.00000 0.00053 0.00013 0.00066 -0.09357 D94 3.06198 -0.00000 0.00061 0.00017 0.00078 3.06277 D95 1.93217 -0.00000 0.00059 0.00017 0.00077 1.93293 D96 -1.19481 -0.00000 0.00068 0.00021 0.00089 -1.19392 D97 -3.10755 -0.00000 0.00029 -0.00005 0.00024 -3.10731 D98 0.01530 -0.00000 0.00004 -0.00002 0.00003 0.01533 D99 2.89733 0.00001 -0.00687 -0.00100 -0.00784 2.88949 D100 3.12916 -0.00002 -0.00053 -0.00017 -0.00073 3.12843 D101 -0.23030 0.00001 -0.00679 -0.00096 -0.00772 -0.23802 D102 0.00154 -0.00002 -0.00044 -0.00014 -0.00061 0.00092 D103 0.10240 0.00001 0.02596 0.00385 0.02980 0.13219 D104 -0.35921 0.00000 0.01250 0.00137 0.01389 -0.34532 D105 -2.77270 0.00002 0.00926 0.00210 0.01141 -2.76129 D106 0.02502 0.00000 -0.00124 -0.00008 -0.00129 0.02374 Item Value Threshold Converged? Maximum Force 0.000070 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.093282 0.010000 NO RMS Displacement 0.027761 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531419 0.000000 3 C 1.531955 2.551380 0.000000 4 C 2.565494 1.546428 3.934314 0.000000 5 N 2.447821 3.820883 1.452695 5.012876 0.000000 6 C 3.889847 2.511388 5.060423 1.530303 6.297291 7 N 3.038912 2.474358 4.420862 1.458735 5.301299 8 C 3.636806 4.888042 2.358632 6.186810 1.279908 9 O 4.778703 3.383323 5.890832 2.438834 7.153588 10 O 4.356999 3.027795 5.393174 2.401037 6.640232 11 N 4.740353 6.115319 3.656633 7.298245 2.323243 12 N 4.348397 5.301325 2.852866 6.755390 2.403856 13 C 16.598124 15.142713 17.323634 14.548681 18.695556 14 C 17.966850 16.495960 18.649152 15.939991 20.038232 15 C 16.044598 14.623803 16.689701 14.137908 18.043852 16 C 18.644588 17.157556 19.400476 16.505096 20.794538 17 N 17.906172 16.422932 18.489258 15.980975 19.899643 18 C 14.703224 13.307766 15.382348 12.799501 16.713801 19 O 18.843406 17.335866 19.589107 16.688338 21.001079 20 O 19.123705 17.659986 19.950387 16.924412 21.318030 21 O 14.528321 13.192363 15.209070 12.692887 16.494292 22 O 13.771112 12.335099 14.478099 11.797017 15.838048 23 H 1.098400 2.165925 2.149667 2.825906 2.665215 24 H 1.094026 2.162299 2.155192 2.771053 2.674910 25 H 2.170930 1.097342 2.815345 2.163783 4.143923 26 H 2.170526 1.100575 2.773934 2.159252 4.119050 27 H 2.158145 2.776326 1.104425 4.200184 2.113671 28 H 2.160630 2.759307 1.108739 4.219870 2.134190 29 H 2.747290 2.155146 4.196529 1.097112 5.094280 30 H 3.907663 3.357652 5.355466 2.038771 6.160179 31 H 3.537816 2.772405 4.722901 2.024974 5.706014 32 H 5.256508 3.851188 6.222995 3.228788 7.521058 33 H 4.654756 6.131519 3.845118 7.154938 2.396333 34 H 5.529683 6.858758 4.339354 8.093654 3.082423 35 H 5.178075 6.127291 3.729592 7.571612 3.187046 36 H 4.007839 4.710263 2.507119 6.222955 2.616065 37 H 16.784188 15.348717 17.585214 14.664707 18.932664 38 H 15.932697 14.454032 16.670280 13.845711 18.059151 39 H 18.638720 17.190131 19.310194 16.646661 20.682243 40 H 16.763926 15.374525 17.399114 14.898385 18.728723 41 H 16.030246 14.598274 16.590740 14.210514 17.963870 42 H 18.867188 17.383488 19.422961 16.965210 20.836471 43 H 17.582136 16.079812 18.174456 15.624799 19.599346 44 H 19.571510 18.101102 20.434348 17.317163 21.803831 45 H 12.943350 11.529164 13.676429 10.973754 15.017036 6 7 8 9 10 6 C 0.000000 7 N 2.486219 0.000000 8 C 7.386558 6.543261 0.000000 9 O 1.212478 2.831391 8.243777 0.000000 10 O 1.356692 3.664346 7.627729 2.252961 0.000000 11 N 8.584836 7.558057 1.401772 9.469994 8.823444 12 N 7.758722 7.252858 1.396718 8.569458 7.898839 13 C 13.052508 15.359530 19.445304 12.627485 12.340411 14 C 14.432313 16.729801 20.762929 13.963502 13.751725 15 C 12.674290 15.066458 18.726475 12.369588 11.842653 16 C 14.987283 17.188799 21.578263 14.429529 14.406684 17 N 14.470346 16.784518 20.568353 13.980241 13.811340 18 C 11.360783 13.764412 17.414470 11.126738 10.478495 19 O 15.161355 17.300520 21.793705 14.521633 14.672585 20 O 15.425217 17.599091 22.137364 14.899582 14.822193 21 O 11.312959 13.728444 17.175696 11.202160 10.330714 22 O 10.322049 12.696500 16.578277 9.998404 9.533216 23 H 4.166159 3.451407 3.807515 5.202602 4.410817 24 H 4.220297 2.677050 3.937918 4.946894 4.944567 25 H 2.641927 3.404996 5.044786 3.630879 2.645924 26 H 2.779063 2.691500 5.099501 3.302538 3.499189 27 H 5.194085 4.517946 2.782836 5.836866 5.677691 28 H 5.125302 5.007112 2.628418 6.030400 5.190022 29 H 2.132652 2.085085 6.272338 3.181267 2.536470 30 H 2.733808 1.019118 7.422598 2.933032 3.870833 31 H 2.591649 1.020538 6.894251 2.538719 3.910169 32 H 1.879337 4.350006 8.475100 2.280973 0.976214 33 H 8.536683 7.277261 1.990006 9.417371 8.855591 34 H 9.357911 8.287910 2.031147 10.184654 9.641346 35 H 8.545424 8.148257 2.034161 9.404955 8.571107 36 H 7.084711 6.839320 2.038780 7.871929 7.169845 37 H 13.184871 15.452370 19.724063 12.776914 12.468933 38 H 12.332661 14.599372 18.832355 11.837273 11.699785 39 H 15.155201 17.485855 21.385378 14.747011 14.408617 40 H 13.461476 15.869930 19.388507 13.219794 12.568155 41 H 12.743523 15.154121 18.598343 12.423149 11.926152 42 H 15.455187 17.767116 21.485141 14.957213 14.799553 43 H 14.104004 16.364252 20.289157 13.542718 13.527417 44 H 15.817814 17.923805 22.654438 15.238183 15.281017 45 H 9.519910 11.907246 15.769385 9.260808 8.683423 11 12 13 14 15 11 N 0.000000 12 N 2.323236 0.000000 13 C 20.730338 19.241034 0.000000 14 C 22.065707 20.507056 1.546161 0.000000 15 C 19.994134 18.466680 1.536611 2.548513 0.000000 16 C 22.887622 21.379835 2.508220 1.531045 3.882973 17 N 21.895858 20.224847 2.469802 1.458115 2.981940 18 C 18.660523 17.203910 2.553252 3.913247 1.511170 19 O 23.124790 21.583260 3.381231 2.435938 4.757937 20 O 23.418971 22.004339 3.013351 2.397618 4.365201 21 O 18.377851 16.988273 3.567781 4.877101 2.428322 22 O 17.852940 16.389160 2.895335 4.319294 2.382980 23 H 4.727126 4.652045 16.695394 18.103385 16.103665 24 H 4.890479 4.821470 17.188220 18.554894 16.712501 25 H 6.308716 5.264269 14.567894 15.922322 13.960144 26 H 6.396636 5.350795 15.143688 16.444048 14.666653 27 H 4.114199 2.976121 17.342452 18.621972 16.749046 28 H 3.953270 2.716379 16.817559 18.135197 16.104551 29 H 7.267079 6.955032 14.718472 16.153296 14.270108 30 H 8.369604 8.193992 15.170411 16.559449 14.945859 31 H 7.981167 7.478633 15.150705 16.474173 14.907291 32 H 9.706025 8.656810 11.398211 12.799637 10.926727 33 H 1.014512 3.192958 20.966611 22.328897 20.277270 34 H 1.015893 2.512560 21.455923 22.764724 20.716465 35 H 2.460206 1.013677 19.716181 20.977456 18.879388 36 H 3.219829 1.011727 18.293948 19.544535 17.517234 37 H 20.984247 19.589961 1.095560 2.167556 2.175995 38 H 20.136097 18.639001 1.096359 2.165906 2.166279 39 H 22.669446 21.120875 2.157616 1.097025 2.749174 40 H 20.631112 19.124080 2.183455 2.830622 1.093719 41 H 19.887277 18.263058 2.150453 2.728721 1.096390 42 H 22.816536 21.111159 3.351234 2.040051 3.832873 43 H 21.633825 19.953914 2.792754 2.025410 3.511910 44 H 23.940038 22.551033 3.839691 3.228734 5.264549 45 H 17.025690 15.617668 3.794639 5.260111 3.206073 16 17 18 19 20 16 C 0.000000 17 N 2.488162 0.000000 18 C 5.061132 4.353726 0.000000 19 O 1.211669 2.826946 5.882593 0.000000 20 O 1.354427 3.664378 5.411139 2.254770 0.000000 21 O 6.033367 5.396729 1.210998 6.946155 6.208559 22 O 5.258116 4.608814 1.360477 5.857400 5.746012 23 H 18.803385 18.110089 14.716535 19.066641 19.219964 24 H 19.162414 18.513566 15.381553 19.319756 19.628947 25 H 16.661888 15.831394 12.632874 16.889166 17.174223 26 H 17.081218 16.294008 13.412842 17.188326 17.651622 27 H 19.348215 18.395668 15.494701 19.472512 19.956792 28 H 18.956396 17.952074 14.798126 19.185257 19.518952 29 H 16.737915 16.271209 12.879997 16.990782 17.084721 30 H 16.953562 16.694278 13.636551 17.073744 17.298999 31 H 16.900855 16.469479 13.662333 16.946428 17.367774 32 H 13.446782 12.853067 9.583281 13.702573 13.880765 33 H 23.104402 22.212697 18.920270 23.341098 23.595106 34 H 23.592840 22.546524 19.408817 23.801946 24.161528 35 H 21.901170 20.684781 17.615608 22.139072 22.523946 36 H 20.425559 19.242428 16.272578 20.623128 21.069388 37 H 2.669557 3.405424 2.835629 3.670947 2.654395 38 H 2.767153 2.710864 2.771884 3.297868 3.462473 39 H 2.134267 2.085614 4.183747 3.177049 2.539682 40 H 4.194787 3.402495 2.108620 5.213964 4.467144 41 H 4.170187 2.579231 2.131394 4.867892 4.919336 42 H 2.766672 1.018736 5.269682 2.972944 3.898548 43 H 2.573233 1.020532 4.697060 2.504694 3.891463 44 H 1.880859 4.354658 6.246062 2.290354 0.976366 45 H 6.160801 5.580996 1.876343 6.765682 6.557212 21 22 23 24 25 21 O 0.000000 22 O 2.250549 0.000000 23 H 14.456551 13.849429 0.000000 24 H 15.246927 14.401765 1.757979 0.000000 25 H 12.469070 11.720253 2.505211 3.072616 0.000000 26 H 13.389964 12.380087 3.077732 2.539632 1.762221 27 H 15.403358 14.535577 3.059059 2.500406 3.150393 28 H 14.585342 13.951921 2.506463 3.064582 2.569296 29 H 12.678126 11.949907 2.559386 3.021673 2.520420 30 H 13.596923 12.568242 4.131183 3.521332 4.176603 31 H 13.713709 12.536784 4.168012 3.165986 3.695223 32 H 9.488817 8.603515 5.370041 5.825112 3.437165 33 H 18.633137 18.093538 4.558709 4.626024 6.453068 34 H 19.153601 18.587928 5.634086 5.618353 7.071951 35 H 17.353204 16.858710 5.341220 5.708138 5.978569 36 H 16.080280 15.452096 4.406325 4.627932 4.556171 37 H 3.621402 3.255625 16.829317 17.351463 14.797193 38 H 3.918042 2.563302 16.081244 16.484460 13.926963 39 H 4.948332 4.881250 18.729629 19.259975 16.576139 40 H 2.543771 3.285943 16.771976 17.461689 14.674171 41 H 3.061855 2.707548 16.144047 16.717678 13.914928 42 H 6.249479 5.608627 19.082469 19.479632 16.785446 43 H 5.836356 4.656413 17.836764 18.148352 15.537947 44 H 7.064735 6.456711 19.686965 20.032821 17.663725 45 H 2.268189 0.975730 12.982285 13.584906 10.902671 26 27 28 29 30 26 H 0.000000 27 H 2.542626 0.000000 28 H 3.059851 1.768065 0.000000 29 H 3.054062 4.710247 4.414078 0.000000 30 H 3.654290 5.517572 5.916945 2.327971 0.000000 31 H 2.574303 4.581302 5.312389 2.917194 1.618339 32 H 4.142192 6.415468 5.973741 3.454328 4.475301 33 H 6.478421 4.370159 4.334602 7.057908 8.017828 34 H 7.017250 4.590313 4.643427 8.143405 9.129798 35 H 6.245819 3.955121 3.425485 7.690569 9.068892 36 H 4.698063 2.530470 2.110028 6.496195 7.801630 37 H 15.407945 17.652994 17.104163 14.772417 15.197272 38 H 14.404395 16.643580 16.207886 14.072338 14.412329 39 H 17.183180 19.324148 18.758615 16.810403 17.314064 40 H 15.466328 17.503335 16.778432 14.974671 15.743520 41 H 14.578430 16.597026 15.981492 14.406293 15.100643 42 H 17.236400 19.312940 18.874686 17.267147 17.686948 43 H 15.897327 18.032348 17.681473 15.969739 16.273526 44 H 18.071743 20.420100 20.045624 17.495438 17.590210 45 H 11.627989 13.778730 13.148704 11.081410 11.773800 31 32 33 34 35 31 H 0.000000 32 H 4.437042 0.000000 33 H 7.764030 9.774241 0.000000 34 H 8.629762 10.499214 1.674991 0.000000 35 H 8.417489 9.321226 3.448857 2.523777 0.000000 36 H 7.006259 7.873173 4.001361 3.507597 1.680264 37 H 15.290524 11.543565 21.176090 21.743397 20.073082 38 H 14.342378 10.741483 20.360564 20.847051 19.154298 39 H 17.272879 13.472195 22.942776 23.381219 21.554483 40 H 15.756659 11.677435 20.921697 21.366484 19.496884 41 H 14.946951 11.004301 20.216738 20.570890 18.664535 42 H 17.437249 13.841943 23.150601 23.453443 21.559673 43 H 15.998804 12.558807 21.939117 22.267795 20.452397 44 H 17.668699 14.338833 24.090668 24.681693 23.101064 45 H 11.797222 7.771245 17.249301 17.781104 16.083330 36 37 38 39 40 36 H 0.000000 37 H 18.663706 0.000000 38 H 17.689502 1.764695 0.000000 39 H 20.162271 2.505458 3.059525 0.000000 40 H 18.183286 2.519317 3.080955 2.584567 0.000000 41 H 17.294973 3.065220 2.512710 3.021175 1.769527 42 H 20.123211 4.176892 3.679873 2.311413 4.055286 43 H 18.969648 3.728095 2.626392 2.913683 4.146126 44 H 21.621245 3.455992 4.106808 3.457913 5.426612 45 H 14.695806 4.001082 3.472442 5.774110 3.974179 41 42 43 44 45 41 H 0.000000 42 H 3.405909 0.000000 43 H 3.085291 1.619804 0.000000 44 H 5.793034 4.516103 4.418649 0.000000 45 H 3.559261 6.577373 5.620940 7.245507 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.815725 0.589974 -0.283177 2 6 0 6.345147 0.723017 0.122956 3 6 0 8.549133 -0.507416 0.494470 4 6 0 5.620514 1.877449 -0.607546 5 7 0 9.933242 -0.588808 0.060949 6 6 0 4.121361 1.807325 -0.308463 7 7 0 6.202992 3.165394 -0.247232 8 6 0 10.633905 -1.606134 0.396040 9 8 0 3.520623 2.560410 0.427797 10 8 0 3.513962 0.777063 -0.948962 11 7 0 11.920387 -1.776547 -0.133949 12 7 0 10.282404 -2.635908 1.271730 13 6 0 -8.757846 -0.311450 -0.239298 14 6 0 -10.100017 -0.514031 0.501074 15 6 0 -8.069334 -1.652889 -0.535384 16 6 0 -10.804056 0.837814 0.645788 17 7 0 -9.883118 -1.174711 1.782697 18 6 0 -6.709011 -1.511424 -1.178147 19 8 0 -10.904852 1.459177 1.681110 20 8 0 -11.293531 1.289819 -0.533441 21 8 0 -6.339894 -2.066783 -2.189010 22 8 0 -5.895506 -0.678551 -0.474280 23 1 0 7.886492 0.363724 -1.355691 24 1 0 8.329631 1.543579 -0.130105 25 1 0 5.808842 -0.212577 -0.080024 26 1 0 6.267847 0.901048 1.206281 27 1 0 8.489571 -0.279645 1.573510 28 1 0 8.009591 -1.465673 0.353259 29 1 0 5.746561 1.728026 -1.687101 30 1 0 5.805512 3.894718 -0.837738 31 1 0 5.901632 3.398281 0.699575 32 1 0 2.577854 0.799017 -0.672893 33 1 0 12.195265 -0.944668 -0.645469 34 1 0 12.614540 -2.023131 0.565613 35 1 0 10.651104 -3.544197 1.013635 36 1 0 9.298613 -2.676298 1.504358 37 1 0 -8.941321 0.237151 -1.169688 38 1 0 -8.100696 0.310138 0.380206 39 1 0 -10.740502 -1.153929 -0.118421 40 1 0 -8.677035 -2.268014 -1.205116 41 1 0 -7.955008 -2.198180 0.408893 42 1 0 -10.777368 -1.470366 2.170933 43 1 0 -9.520699 -0.484839 2.441647 44 1 0 -11.692413 2.162204 -0.351431 45 1 0 -5.048912 -0.664789 -0.959190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4506468 0.0217681 0.0212631 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1478.2545871330 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14275863 A.U. after 9 cycles Convg = 0.8879D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000105013 RMS 0.000012749 Step number 46 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.18D-01 RLast= 1.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00036 0.00122 0.00163 0.00190 Eigenvalues --- 0.00229 0.00237 0.00246 0.00309 0.00358 Eigenvalues --- 0.00383 0.00583 0.00810 0.01339 0.01652 Eigenvalues --- 0.02056 0.02811 0.02861 0.02998 0.03045 Eigenvalues --- 0.03263 0.03421 0.03545 0.03622 0.03728 Eigenvalues --- 0.03771 0.03805 0.03957 0.04156 0.04344 Eigenvalues --- 0.04576 0.04621 0.04656 0.04709 0.04741 Eigenvalues --- 0.04811 0.04851 0.05027 0.05352 0.05443 Eigenvalues --- 0.05759 0.05996 0.06119 0.06580 0.06639 Eigenvalues --- 0.08090 0.08301 0.08335 0.08684 0.09812 Eigenvalues --- 0.11472 0.12048 0.12214 0.12267 0.13071 Eigenvalues --- 0.13155 0.14116 0.15766 0.15785 0.15905 Eigenvalues --- 0.15941 0.16020 0.16022 0.16062 0.16117 Eigenvalues --- 0.16151 0.16596 0.16915 0.17419 0.17783 Eigenvalues --- 0.19416 0.19569 0.21677 0.21927 0.22185 Eigenvalues --- 0.22269 0.23176 0.24247 0.24730 0.24964 Eigenvalues --- 0.25038 0.25348 0.25640 0.26708 0.27236 Eigenvalues --- 0.27374 0.27445 0.27592 0.27862 0.28122 Eigenvalues --- 0.29740 0.33967 0.34244 0.34276 0.34305 Eigenvalues --- 0.34316 0.34369 0.34392 0.34409 0.34420 Eigenvalues --- 0.34448 0.34463 0.34511 0.34901 0.35715 Eigenvalues --- 0.36916 0.37646 0.38011 0.43989 0.43995 Eigenvalues --- 0.44014 0.44215 0.46594 0.47093 0.53580 Eigenvalues --- 0.59323 0.60976 0.61177 0.62390 0.63288 Eigenvalues --- 0.67923 0.75262 0.76793 0.78685 0.89686 Eigenvalues --- 0.91407 0.93912 0.94588 1.003921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.35211 -0.00234 -0.48512 0.13535 Cosine: 0.561 > 0.500 Length: 5.192 GDIIS step was calculated using 4 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.01869510 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89396 -0.00000 -0.00000 -0.00000 -0.00001 2.89395 R2 2.89497 0.00000 -0.00003 -0.00000 -0.00003 2.89495 R3 2.07568 0.00000 -0.00001 0.00000 -0.00001 2.07567 R4 2.06741 0.00000 0.00001 0.00000 0.00001 2.06742 R5 2.92233 0.00001 -0.00003 0.00001 -0.00002 2.92230 R6 2.07368 0.00000 0.00000 -0.00000 -0.00000 2.07368 R7 2.07978 -0.00000 0.00001 -0.00000 0.00001 2.07979 R8 2.74520 -0.00003 0.00009 -0.00002 0.00007 2.74527 R9 2.08706 -0.00000 0.00003 0.00001 0.00003 2.08709 R10 2.09521 0.00001 -0.00002 0.00000 -0.00002 2.09520 R11 2.89185 -0.00003 0.00009 -0.00003 0.00006 2.89191 R12 2.75661 0.00000 -0.00001 -0.00001 -0.00002 2.75659 R13 2.07324 -0.00001 0.00000 0.00000 0.00000 2.07325 R14 2.41868 0.00000 -0.00000 -0.00000 -0.00000 2.41867 R15 2.29125 -0.00001 0.00000 0.00000 0.00000 2.29126 R16 2.56378 0.00002 -0.00006 0.00001 -0.00005 2.56373 R17 1.92585 0.00000 0.00000 -0.00000 0.00000 1.92586 R18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92853 R19 2.64897 -0.00001 0.00001 0.00001 0.00002 2.64899 R20 2.63942 -0.00005 0.00006 -0.00003 0.00003 2.63944 R21 1.84478 -0.00001 0.00004 -0.00001 0.00002 1.84480 R22 16.40929 -0.00001 0.06597 0.00667 0.07264 16.48193 R23 1.91715 -0.00002 0.00003 -0.00001 0.00002 1.91717 R24 1.91976 -0.00002 0.00003 -0.00001 0.00002 1.91978 R25 1.91557 -0.00000 -0.00000 0.00000 -0.00000 1.91557 R26 1.91189 0.00000 -0.00001 0.00001 -0.00000 1.91189 R27 2.92182 0.00000 0.00003 -0.00000 0.00002 2.92185 R28 2.90377 -0.00000 0.00001 -0.00001 -0.00000 2.90377 R29 2.07031 -0.00000 0.00001 -0.00000 0.00001 2.07032 R30 2.07182 0.00000 -0.00001 -0.00000 -0.00001 2.07181 R31 2.89326 -0.00003 0.00005 -0.00003 0.00002 2.89327 R32 2.75544 0.00001 -0.00001 0.00001 -0.00001 2.75543 R33 2.07308 -0.00000 -0.00002 0.00000 -0.00001 2.07306 R34 2.85570 -0.00001 0.00002 -0.00002 -0.00000 2.85570 R35 2.06683 -0.00000 -0.00000 -0.00000 -0.00001 2.06682 R36 2.07188 -0.00000 0.00001 -0.00000 0.00000 2.07188 R37 2.28972 -0.00002 0.00003 -0.00001 0.00002 2.28974 R38 2.55950 0.00011 -0.00015 0.00005 -0.00010 2.55940 R39 1.92513 0.00000 -0.00001 0.00000 -0.00000 1.92513 R40 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 R41 2.28845 0.00000 -0.00001 0.00000 -0.00000 2.28845 R42 2.57093 0.00002 -0.00001 0.00003 0.00002 2.57095 R43 1.84506 -0.00003 0.00003 -0.00001 0.00002 1.84509 R44 16.25829 0.00003 0.06525 0.00728 0.07253 16.33082 R45 1.84386 -0.00002 -0.00001 -0.00000 -0.00001 1.84386 A1 1.96853 0.00001 -0.00005 0.00002 -0.00003 1.96850 A2 1.91635 -0.00000 0.00003 -0.00001 0.00001 1.91636 A3 1.91585 -0.00000 0.00002 0.00000 0.00002 1.91587 A4 1.89363 -0.00000 0.00001 -0.00001 0.00000 1.89364 A5 1.90549 -0.00000 -0.00000 -0.00000 -0.00001 1.90549 A6 1.86074 0.00000 0.00000 0.00000 0.00000 1.86074 A7 1.97094 -0.00001 0.00007 -0.00001 0.00006 1.97100 A8 1.92430 0.00000 -0.00001 0.00001 -0.00000 1.92430 A9 1.92042 0.00000 -0.00002 -0.00000 -0.00002 1.92040 A10 1.89662 0.00001 -0.00000 -0.00000 -0.00001 1.89661 A11 1.88736 -0.00000 -0.00002 -0.00000 -0.00003 1.88734 A12 1.86050 -0.00000 -0.00002 0.00000 -0.00002 1.86048 A13 1.92281 0.00000 0.00003 0.00001 0.00003 1.92284 A14 1.89906 0.00000 -0.00002 0.00000 -0.00002 1.89904 A15 1.89810 -0.00001 0.00005 -0.00001 0.00004 1.89814 A16 1.93318 -0.00000 0.00012 0.00004 0.00016 1.93334 A17 1.95759 0.00000 -0.00019 -0.00003 -0.00022 1.95737 A18 1.85088 -0.00000 0.00002 -0.00001 0.00001 1.85088 A19 1.90977 0.00001 -0.00009 0.00006 -0.00003 1.90973 A20 1.93406 -0.00001 -0.00001 0.00000 -0.00001 1.93405 A21 1.88527 0.00000 0.00006 -0.00003 0.00004 1.88530 A22 1.96423 0.00001 -0.00000 0.00001 0.00001 1.96424 A23 1.87405 -0.00000 0.00003 -0.00001 0.00002 1.87407 A24 1.89381 0.00000 0.00001 -0.00003 -0.00002 1.89379 A25 2.08058 0.00001 -0.00022 -0.00004 -0.00026 2.08032 A26 2.18413 0.00001 -0.00005 0.00002 -0.00003 2.18409 A27 1.96181 -0.00000 0.00001 -0.00002 -0.00001 1.96180 A28 2.13711 -0.00001 0.00004 -0.00000 0.00004 2.13715 A29 1.91027 -0.00000 -0.00000 -0.00001 -0.00001 1.91026 A30 1.88886 0.00000 -0.00003 -0.00001 -0.00003 1.88883 A31 1.83287 0.00000 -0.00001 -0.00001 -0.00002 1.83285 A32 2.09445 -0.00001 0.00005 -0.00000 0.00005 2.09451 A33 2.22989 0.00000 -0.00010 -0.00003 -0.00012 2.22976 A34 1.95884 0.00000 0.00005 0.00003 0.00007 1.95891 A35 1.85326 -0.00001 0.00008 -0.00002 0.00007 1.85334 A36 2.17504 -0.00002 -0.00251 -0.00064 -0.00315 2.17189 A37 0.34363 -0.00001 -0.00178 -0.00025 -0.00202 0.34161 A38 1.91730 -0.00000 -0.00003 -0.00000 -0.00004 1.91726 A39 1.97822 0.00001 -0.00009 0.00004 -0.00005 1.97817 A40 1.94024 0.00001 -0.00013 0.00004 -0.00009 1.94015 A41 1.99266 -0.00000 0.00003 -0.00002 0.00002 1.99268 A42 2.00237 0.00000 -0.00002 -0.00002 -0.00004 2.00234 A43 1.95676 -0.00000 0.00002 -0.00003 -0.00002 1.95674 A44 1.94641 -0.00000 -0.00002 0.00002 -0.00000 1.94641 A45 1.90380 -0.00000 0.00004 -0.00002 0.00002 1.90382 A46 1.90077 0.00000 -0.00006 0.00002 -0.00005 1.90073 A47 1.92682 0.00000 0.00001 -0.00001 0.00000 1.92682 A48 1.91267 -0.00000 0.00001 -0.00000 0.00000 1.91267 A49 1.87166 -0.00000 0.00003 -0.00001 0.00002 1.87168 A50 1.90577 0.00000 -0.00015 0.00002 -0.00013 1.90565 A51 1.92957 -0.00000 -0.00004 0.00000 -0.00004 1.92953 A52 1.88897 -0.00000 0.00007 -0.00002 0.00005 1.88901 A53 1.96643 0.00000 -0.00001 0.00003 0.00002 1.96645 A54 1.87542 0.00000 0.00007 0.00000 0.00007 1.87549 A55 1.89537 -0.00000 0.00007 -0.00003 0.00004 1.89540 A56 1.98622 -0.00000 0.00005 -0.00003 0.00002 1.98624 A57 1.93908 0.00000 0.00000 0.00002 0.00002 1.93910 A58 1.89120 0.00000 -0.00009 0.00000 -0.00008 1.89112 A59 1.86749 -0.00000 0.00005 -0.00003 0.00002 1.86751 A60 1.89549 0.00000 -0.00009 0.00005 -0.00003 1.89546 A61 1.88137 -0.00000 0.00007 -0.00001 0.00006 1.88143 A62 2.17951 0.00002 -0.00008 0.00002 -0.00005 2.17945 A63 1.95903 -0.00000 0.00003 -0.00001 0.00002 1.95905 A64 2.14448 -0.00001 0.00004 -0.00001 0.00003 2.14451 A65 1.91335 -0.00000 0.00005 -0.00001 0.00004 1.91339 A66 1.89027 0.00000 -0.00001 0.00001 0.00000 1.89027 A67 1.83573 -0.00000 0.00009 -0.00002 0.00007 1.83580 A68 2.19752 -0.00000 0.00003 -0.00001 0.00003 2.19755 A69 1.95575 0.00001 -0.00006 -0.00002 -0.00008 1.95567 A70 2.12982 -0.00001 0.00003 0.00003 0.00006 2.12987 A71 1.85826 -0.00000 0.00005 -0.00002 0.00003 1.85829 A72 2.32143 -0.00004 -0.00201 -0.00110 -0.00313 2.31830 A73 1.84454 0.00001 0.00007 0.00003 0.00012 1.84466 A74 0.51879 -0.00005 -0.00049 -0.00075 -0.00123 0.51756 A75 2.81480 0.00001 0.00202 0.00021 0.00221 2.81701 A76 2.60092 0.00006 0.00055 0.00083 0.00134 2.60226 D1 3.09011 -0.00000 -0.00032 0.00015 -0.00017 3.08995 D2 -1.06777 -0.00000 -0.00028 0.00015 -0.00013 -1.06790 D3 0.97949 0.00000 -0.00032 0.00016 -0.00016 0.97933 D4 -1.07896 -0.00000 -0.00032 0.00015 -0.00017 -1.07913 D5 1.04635 0.00000 -0.00028 0.00014 -0.00014 1.04621 D6 3.09361 0.00000 -0.00033 0.00016 -0.00017 3.09344 D7 0.96116 -0.00000 -0.00029 0.00014 -0.00015 0.96101 D8 3.08647 -0.00000 -0.00025 0.00014 -0.00011 3.08635 D9 -1.14946 0.00000 -0.00030 0.00015 -0.00015 -1.14960 D10 3.13666 0.00000 -0.00020 -0.00013 -0.00033 3.13633 D11 -1.02411 0.00000 -0.00004 -0.00008 -0.00012 -1.02423 D12 0.98458 -0.00000 -0.00000 -0.00009 -0.00010 0.98448 D13 1.00967 0.00000 -0.00020 -0.00012 -0.00032 1.00935 D14 3.13208 0.00000 -0.00005 -0.00007 -0.00012 3.13197 D15 -1.14241 -0.00000 -0.00001 -0.00008 -0.00010 -1.14251 D16 -1.01176 0.00000 -0.00021 -0.00011 -0.00033 -1.01208 D17 1.11066 -0.00000 -0.00006 -0.00006 -0.00012 1.11054 D18 3.11935 -0.00000 -0.00002 -0.00008 -0.00010 3.11925 D19 2.99313 0.00000 0.00010 0.00006 0.00016 2.99328 D20 -1.11410 0.00001 0.00002 0.00011 0.00014 -1.11396 D21 0.95820 0.00000 0.00007 0.00006 0.00013 0.95833 D22 0.85230 0.00000 0.00006 0.00005 0.00012 0.85242 D23 3.02826 0.00001 -0.00001 0.00011 0.00010 3.02836 D24 -1.18263 -0.00000 0.00004 0.00005 0.00009 -1.18254 D25 -1.16075 -0.00000 0.00011 0.00005 0.00016 -1.16059 D26 1.01521 0.00000 0.00003 0.00010 0.00014 1.01535 D27 3.08751 -0.00000 0.00008 0.00005 0.00013 3.08764 D28 -2.90289 0.00001 -0.00271 -0.00049 -0.00320 -2.90609 D29 1.27830 0.00001 -0.00278 -0.00053 -0.00331 1.27499 D30 -0.78592 0.00001 -0.00276 -0.00052 -0.00327 -0.78919 D31 1.85683 -0.00001 -0.00033 0.00020 -0.00014 1.85669 D32 -1.26700 -0.00000 -0.00028 0.00029 0.00001 -1.26699 D33 -0.30146 -0.00001 -0.00025 0.00015 -0.00011 -0.30157 D34 2.85789 0.00000 -0.00020 0.00024 0.00004 2.85794 D35 -2.38433 -0.00001 -0.00029 0.00019 -0.00010 -2.38444 D36 0.77502 0.00000 -0.00023 0.00028 0.00005 0.77507 D37 2.99849 -0.00001 0.00049 0.00002 0.00051 2.99900 D38 -1.29632 -0.00001 0.00047 -0.00001 0.00046 -1.29586 D39 -1.13997 -0.00000 0.00036 0.00010 0.00046 -1.13950 D40 0.84841 -0.00000 0.00034 0.00008 0.00042 0.84883 D41 0.93137 -0.00000 0.00041 0.00007 0.00048 0.93185 D42 2.91974 0.00000 0.00039 0.00005 0.00044 2.92018 D43 3.01723 -0.00000 0.00029 0.00007 0.00037 3.01759 D44 -0.12763 -0.00000 0.00035 0.00010 0.00045 -0.12719 D45 3.10876 0.00001 -0.00073 0.00000 -0.00069 3.10807 D46 -3.03993 0.00001 0.00134 0.00100 0.00230 -3.03762 D47 -0.01562 0.00002 -0.00067 0.00010 -0.00054 -0.01616 D48 0.11888 0.00002 0.00140 0.00109 0.00245 0.12133 D49 0.15102 -0.00001 0.00039 0.00001 0.00039 0.15141 D50 2.33316 0.00000 0.00012 0.00010 0.00021 2.33337 D51 -2.98779 -0.00001 0.00034 -0.00001 0.00033 -2.98746 D52 -0.80564 0.00000 0.00007 0.00008 0.00015 -0.80550 D53 2.53827 -0.00000 0.00050 0.00008 0.00058 2.53885 D54 0.24535 0.00000 0.00046 0.00017 0.00063 0.24598 D55 -0.60638 -0.00000 0.00055 0.00010 0.00066 -0.60573 D56 -2.89930 0.00000 0.00051 0.00019 0.00070 -2.89859 D57 2.86390 -0.00002 -0.00878 -0.00313 -0.01195 2.85195 D58 0.05601 -0.00000 -0.00131 -0.00018 -0.00149 0.05452 D59 -0.70513 -0.00002 -0.00032 -0.00271 -0.00302 -0.70815 D60 -0.31291 -0.00001 0.00790 0.00064 0.00854 -0.30437 D61 -3.04481 -0.00000 -0.00015 -0.00005 -0.00020 -3.04501 D62 1.06550 -0.00000 -0.00001 -0.00010 -0.00011 1.06538 D63 -1.00835 0.00000 -0.00012 -0.00005 -0.00016 -1.00851 D64 -0.91205 -0.00000 -0.00013 -0.00006 -0.00019 -0.91224 D65 -3.08493 -0.00000 0.00001 -0.00011 -0.00010 -3.08503 D66 1.12441 0.00000 -0.00009 -0.00006 -0.00015 1.12426 D67 1.12542 -0.00000 -0.00010 -0.00007 -0.00017 1.12525 D68 -1.04746 -0.00000 0.00004 -0.00012 -0.00008 -1.04755 D69 -3.12130 0.00000 -0.00007 -0.00007 -0.00013 -3.12144 D70 -3.07557 -0.00000 0.00066 -0.00020 0.00047 -3.07511 D71 1.09847 -0.00000 0.00056 -0.00015 0.00041 1.09888 D72 -0.96523 -0.00000 0.00052 -0.00015 0.00037 -0.96486 D73 1.08817 -0.00000 0.00063 -0.00019 0.00044 1.08861 D74 -1.02097 -0.00000 0.00052 -0.00014 0.00038 -1.02059 D75 -3.08467 0.00000 0.00048 -0.00013 0.00035 -3.08433 D76 -0.96957 0.00000 0.00057 -0.00017 0.00041 -0.96916 D77 -3.07871 0.00000 0.00047 -0.00012 0.00035 -3.07836 D78 1.14078 0.00000 0.00043 -0.00012 0.00031 1.14109 D79 -1.86706 -0.00000 0.00143 -0.00021 0.00123 -1.86583 D80 1.25514 -0.00000 0.00127 -0.00018 0.00109 1.25623 D81 0.28407 -0.00000 0.00127 -0.00017 0.00110 0.28517 D82 -2.87692 -0.00000 0.00111 -0.00015 0.00097 -2.87596 D83 2.37108 -0.00000 0.00140 -0.00019 0.00120 2.37229 D84 -0.78991 -0.00000 0.00124 -0.00017 0.00107 -0.78884 D85 -2.94282 -0.00000 0.00050 -0.00032 0.00018 -2.94264 D86 1.34625 0.00000 0.00037 -0.00029 0.00007 1.34633 D87 1.20255 -0.00000 0.00073 -0.00037 0.00036 1.20291 D88 -0.79156 -0.00000 0.00059 -0.00034 0.00025 -0.79131 D89 -0.87287 -0.00000 0.00060 -0.00036 0.00024 -0.87263 D90 -2.86698 -0.00000 0.00047 -0.00034 0.00013 -2.86685 D91 -2.24231 -0.00000 0.00041 -0.00027 0.00014 -2.24217 D92 0.91402 -0.00001 0.00045 -0.00026 0.00019 0.91422 D93 -0.09357 -0.00000 0.00048 -0.00029 0.00019 -0.09337 D94 3.06277 -0.00001 0.00053 -0.00028 0.00025 3.06301 D95 1.93293 -0.00001 0.00055 -0.00029 0.00026 1.93319 D96 -1.19392 -0.00001 0.00060 -0.00028 0.00031 -1.19361 D97 -3.10731 -0.00000 0.00018 -0.00005 0.00014 -3.10718 D98 0.01533 -0.00000 0.00002 -0.00002 0.00000 0.01533 D99 2.88949 0.00001 -0.00458 -0.00081 -0.00537 2.88412 D100 3.12843 -0.00001 -0.00040 -0.00005 -0.00048 3.12796 D101 -0.23802 0.00001 -0.00454 -0.00080 -0.00531 -0.24334 D102 0.00092 -0.00001 -0.00036 -0.00004 -0.00043 0.00050 D103 0.13219 0.00000 0.01768 0.00308 0.02075 0.15294 D104 -0.34532 -0.00000 0.00843 0.00078 0.00922 -0.33610 D105 -2.76129 0.00002 0.00656 0.00200 0.00860 -2.75269 D106 0.02374 0.00000 -0.00078 -0.00004 -0.00081 0.02293 Item Value Threshold Converged? Maximum Force 0.000105 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.062134 0.010000 NO RMS Displacement 0.018687 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531414 0.000000 3 C 1.531939 2.551336 0.000000 4 C 2.565534 1.546416 3.934298 0.000000 5 N 2.447868 3.820905 1.452733 5.012967 0.000000 6 C 3.889886 2.511372 5.060373 1.530333 6.297339 7 N 3.038876 2.474335 4.420749 1.458727 5.301386 8 C 3.637075 4.888116 2.358483 6.187108 1.279906 9 O 4.778637 3.383235 5.890617 2.438843 7.153525 10 O 4.357054 3.027745 5.393175 2.401035 6.640256 11 N 4.740924 6.115673 3.656598 7.298987 2.323283 12 N 4.348402 5.301023 2.852403 6.755313 2.403795 13 C 16.640842 15.185018 17.368005 14.588480 18.739994 14 C 18.008904 16.537593 18.692941 15.979094 20.082104 15 C 16.083140 14.661372 16.729855 14.172963 18.084460 16 C 18.689833 17.202769 19.447455 16.547848 20.841334 17 N 17.945605 16.461680 18.530995 16.016487 19.941605 18 C 14.741534 13.344943 15.422215 12.834121 16.754212 19 O 18.888364 17.380910 19.636282 16.730349 21.047952 20 O 19.171535 17.707896 19.999363 16.970627 21.366794 21 O 14.564259 13.226801 15.246131 12.725313 16.532189 22 O 13.812032 12.375178 14.521098 11.833757 15.881324 23 H 1.098396 2.165928 2.149653 2.826051 2.665115 24 H 1.094030 2.162312 2.155178 2.771064 2.675098 25 H 2.170926 1.097342 2.815355 2.163768 4.143870 26 H 2.170512 1.100578 2.773800 2.159225 4.119087 27 H 2.158132 2.776321 1.104441 4.200115 2.113831 28 H 2.160642 2.759247 1.108731 4.219882 2.134062 29 H 2.747436 2.155164 4.196666 1.097115 5.094472 30 H 3.907853 3.357656 5.355548 2.038756 6.160544 31 H 3.537400 2.772130 4.722310 2.024942 5.705645 32 H 5.256383 3.850929 6.222673 3.228827 7.520816 33 H 4.655306 6.131946 3.845208 7.155702 2.396389 34 H 5.529718 6.858618 4.339202 8.093657 3.082491 35 H 5.178942 6.127792 3.729439 7.572661 3.187112 36 H 4.007778 4.709880 2.506598 6.222781 2.615979 37 H 16.828784 15.393080 17.630996 14.707188 18.978430 38 H 15.976891 14.498001 16.716575 13.886569 18.105339 39 H 18.679543 17.230389 19.352353 16.684907 20.724625 40 H 16.800829 15.410312 17.437187 14.932259 18.767401 41 H 16.066932 14.633741 16.629503 14.242894 18.003221 42 H 18.905864 17.421445 19.463870 17.000073 20.877651 43 H 17.622927 16.120071 18.217971 15.661291 19.642938 44 H 19.620808 18.150663 20.484863 17.364987 21.854003 45 H 12.983763 11.568584 13.718796 11.009882 15.059777 6 7 8 9 10 6 C 0.000000 7 N 2.486245 0.000000 8 C 7.386790 6.542991 0.000000 9 O 1.212481 2.831408 8.243475 0.000000 10 O 1.356667 3.664343 7.628474 2.252967 0.000000 11 N 8.585460 7.558389 1.401783 9.470135 8.824473 12 N 7.758597 7.251638 1.396733 8.568357 7.899839 13 C 13.091956 15.396857 19.491593 12.664839 12.381976 14 C 14.471066 16.766487 20.808640 14.000272 13.792510 15 C 12.708352 15.098790 18.769198 12.400660 11.879377 16 C 15.030099 17.229501 21.626672 14.471154 14.450939 17 N 14.505191 16.817071 20.612467 14.012447 13.848728 18 C 11.394175 13.796175 17.457069 11.156730 10.514799 19 O 15.203523 17.340296 21.842288 14.562707 14.716167 20 O 15.471630 17.643869 22.187443 14.945328 14.869511 21 O 11.343733 13.758339 17.215788 11.229357 10.364275 22 O 10.357829 12.729870 16.623800 10.030642 9.572213 23 H 4.166338 3.451479 3.808639 5.202711 4.411015 24 H 4.220306 2.676983 3.937695 4.946801 4.944588 25 H 2.641938 3.404977 5.045287 3.630845 2.645885 26 H 2.778936 2.691516 5.098831 3.302301 3.499005 27 H 5.193964 4.517736 2.781485 5.836533 5.677644 28 H 5.125271 5.007025 2.628999 6.030194 5.190059 29 H 2.132697 2.085065 6.273330 3.181319 2.536515 30 H 2.733611 1.019119 7.422779 2.932724 3.870701 31 H 2.591805 1.020536 6.893054 2.538944 3.910262 32 H 1.879374 4.350116 8.475408 2.281065 0.976226 33 H 8.537339 7.277986 1.989997 9.417814 8.856306 34 H 9.357885 8.287134 2.031134 10.183962 9.642030 35 H 8.546365 8.148064 2.034183 9.404753 8.573345 36 H 7.084485 6.838024 2.038770 7.870720 7.170766 37 H 13.227224 15.492883 19.771419 12.817729 12.512908 38 H 12.373340 14.637464 18.880474 11.875898 11.742642 39 H 15.192969 17.521931 21.429519 14.782783 14.448343 40 H 13.494236 15.901448 19.429201 13.249696 12.603347 41 H 12.774605 15.183369 18.640073 12.450704 11.960288 42 H 15.489370 17.799101 21.528434 14.988814 14.836227 43 H 14.139950 16.397592 20.334963 13.576105 13.565886 44 H 15.866010 17.970414 22.705827 15.286141 15.329760 45 H 9.554855 11.939891 15.814396 9.291786 8.721863 11 12 13 14 15 11 N 0.000000 12 N 2.323314 0.000000 13 C 20.776881 19.288787 0.000000 14 C 22.111664 20.554263 1.546174 0.000000 15 C 20.037417 18.510861 1.536610 2.548519 0.000000 16 C 22.936061 21.429699 2.508124 1.531054 3.882920 17 N 21.940285 20.270763 2.469778 1.458111 2.981839 18 C 18.703767 17.247919 2.553264 3.913247 1.511170 19 O 23.173274 21.633543 3.380607 2.435921 4.757437 20 O 23.469092 22.055520 3.013850 2.397598 4.365627 21 O 18.418847 17.029525 3.567758 4.877189 2.428336 22 O 17.898874 16.436340 2.895361 4.319106 2.382922 23 H 4.728490 4.653596 16.738432 18.145756 16.143133 24 H 4.890789 4.820447 17.229381 18.595381 16.749336 25 H 6.309300 5.265013 14.611871 15.965639 13.999621 26 H 6.396301 5.349040 15.185443 16.485192 14.702998 27 H 4.113209 2.973250 17.386344 18.665323 16.788151 28 H 3.953566 2.717683 16.863284 18.180392 16.146260 29 H 7.268527 6.956139 14.758321 16.192447 14.305929 30 H 8.370496 8.193268 15.205457 16.593889 14.976083 31 H 7.980557 7.476074 15.187671 16.510541 14.938600 32 H 9.706647 8.657198 11.439642 12.840242 10.962708 33 H 1.014521 3.192993 21.011876 22.373580 20.319265 34 H 1.015905 2.512568 21.502607 22.810860 20.759865 35 H 2.460140 1.013676 19.765820 21.026524 18.925785 36 H 3.219815 1.011726 18.341726 19.591793 17.561230 37 H 21.031821 19.638514 1.095565 2.167587 2.176000 38 H 20.184306 18.688808 1.096355 2.165879 2.166277 39 H 22.713969 21.166304 2.157656 1.097017 2.749293 40 H 20.672513 19.166002 2.183467 2.830829 1.093716 41 H 19.929636 18.306496 2.150394 2.728482 1.096393 42 H 22.860176 21.156203 3.351221 2.040074 3.832725 43 H 21.679800 20.001729 2.792763 2.025408 3.511832 44 H 23.991355 22.603535 3.839963 3.228737 5.264813 45 H 17.071202 15.664230 3.794793 5.260052 3.206085 16 17 18 19 20 16 C 0.000000 17 N 2.488182 0.000000 18 C 5.061058 4.353447 0.000000 19 O 1.211679 2.827072 5.881758 0.000000 20 O 1.354374 3.664237 5.411932 2.254751 0.000000 21 O 6.033374 5.396580 1.210995 6.945443 6.209404 22 O 5.257860 4.608161 1.360489 5.856093 5.746917 23 H 18.848445 18.150012 14.755918 19.111133 19.267548 24 H 19.206304 18.551032 15.418117 19.363183 19.675854 25 H 16.708489 15.872303 12.672017 16.935763 17.223021 26 H 17.126511 16.332111 13.448570 17.233806 17.699641 27 H 19.395241 18.436811 15.533349 19.520018 20.005871 28 H 19.004540 17.995673 14.839548 19.233779 19.568636 29 H 16.780133 16.306958 12.915565 17.031921 17.130365 30 H 16.991943 16.724209 13.666163 17.110772 17.341951 31 H 16.941818 16.501436 13.692869 16.986735 17.412952 32 H 13.491238 12.889942 9.618663 13.746417 13.928430 33 H 23.151607 22.255645 18.962221 23.388187 23.644239 34 H 23.641485 22.591233 19.452126 23.850744 24.211753 35 H 21.952626 20.732765 17.661934 22.190912 22.576542 36 H 20.475604 19.288434 16.316320 20.673735 21.120653 37 H 2.669531 3.405425 2.835844 3.670381 2.655160 38 H 2.766907 2.710829 2.771729 3.296783 3.463009 39 H 2.134320 2.085632 4.183968 3.177356 2.539353 40 H 4.194956 3.402680 2.108633 5.213910 4.467537 41 H 4.169918 2.578866 2.131369 4.867267 4.919407 42 H 2.766890 1.018733 5.269394 2.973726 3.898256 43 H 2.573163 1.020534 4.696723 2.504467 3.891411 44 H 1.880840 4.354590 6.246594 2.290368 0.976378 45 H 6.160712 5.580330 1.876436 6.764421 6.558468 21 22 23 24 25 21 O 0.000000 22 O 2.250593 0.000000 23 H 14.493941 13.891056 0.000000 24 H 15.281364 14.440613 1.757983 0.000000 25 H 12.505192 11.762659 2.505165 3.072624 0.000000 26 H 13.422552 12.419062 3.077724 2.539690 1.762212 27 H 15.438879 14.577633 3.059052 2.500338 3.150511 28 H 14.623714 13.996746 2.506519 3.064586 2.569295 29 H 12.711974 11.987132 2.559665 3.021766 2.520399 30 H 13.625128 12.598792 4.131588 3.521523 4.176585 31 H 13.742060 12.569161 4.167778 3.165509 3.695040 32 H 9.521042 8.641897 5.370140 5.825021 3.436829 33 H 18.673001 18.137981 4.559504 4.626693 6.453412 34 H 19.194598 18.633972 5.635033 5.617740 7.072387 35 H 17.396900 16.908126 5.344010 5.707965 5.980127 36 H 16.121005 15.499242 4.407773 4.626873 4.556920 37 H 3.621505 3.256074 16.874092 17.394862 14.842787 38 H 3.917819 2.563129 16.125445 16.526888 13.972811 39 H 4.948696 4.881283 18.771025 19.299416 16.617894 40 H 2.543811 3.285924 16.810032 17.497143 14.711577 41 H 3.061924 2.707307 16.181815 16.752340 13.952693 42 H 6.249340 5.607959 19.121705 19.516381 16.825518 43 H 5.836112 4.655660 17.877744 18.187023 15.580510 44 H 7.065324 6.457316 19.735713 20.081307 17.714018 45 H 2.268373 0.975727 13.023586 13.623228 10.944457 26 27 28 29 30 26 H 0.000000 27 H 2.542515 0.000000 28 H 3.059623 1.768075 0.000000 29 H 3.054066 4.710322 4.414273 0.000000 30 H 3.654209 5.517465 5.917038 2.328105 0.000000 31 H 2.573991 4.580564 5.311850 2.917195 1.618326 32 H 4.141696 6.415039 5.973383 3.454522 4.475352 33 H 6.478591 4.369931 4.334598 7.059027 8.019064 34 H 7.016301 4.588989 4.644076 8.144209 9.129498 35 H 6.244515 3.952339 3.426900 7.693115 9.069376 36 H 4.696143 2.527359 2.111554 6.497186 7.800773 37 H 15.451882 17.698430 17.150900 14.814813 15.235864 38 H 14.448156 16.689664 16.255716 14.112852 14.447635 39 H 17.222671 19.365644 18.802010 16.849011 17.348311 40 H 15.500667 17.540180 16.817816 15.009592 15.773398 41 H 14.612526 16.634590 16.022186 14.439602 15.127499 42 H 17.273661 19.353212 18.917436 17.302330 17.716442 43 H 15.937293 18.075558 17.726986 16.006112 16.303824 44 H 18.121758 20.471010 20.096733 17.542341 17.634915 45 H 11.666036 13.819955 13.192876 11.118249 11.803643 31 32 33 34 35 31 H 0.000000 32 H 4.437227 0.000000 33 H 7.764093 9.774677 0.000000 34 H 8.627940 10.499467 1.674957 0.000000 35 H 8.415720 9.322769 3.448838 2.523388 0.000000 36 H 7.003652 7.873439 4.001340 3.507635 1.680253 37 H 15.330887 11.587631 21.222569 21.791041 20.123347 38 H 14.380361 10.784376 20.407330 20.895479 19.205940 39 H 17.308433 13.511617 22.986175 23.425851 21.601804 40 H 15.787010 11.711757 20.961983 21.407947 19.541030 41 H 14.974941 11.037375 20.257644 20.613450 18.710371 42 H 17.468603 13.878068 23.192809 23.497362 21.606772 43 H 16.031803 12.596874 21.983472 22.314136 20.502214 44 H 17.716051 14.388080 24.141001 24.733153 23.154843 45 H 11.828643 7.808900 17.293355 17.826656 16.132203 36 37 38 39 40 36 H 0.000000 37 H 18.712233 0.000000 38 H 17.739496 1.764711 0.000000 39 H 20.207611 2.505467 3.059525 0.000000 40 H 18.224859 2.519201 3.080952 2.584930 0.000000 41 H 17.338248 3.065176 2.512763 3.020999 1.769565 42 H 20.168317 4.176920 3.679865 2.311395 4.055439 43 H 19.017697 3.728140 2.626386 2.913682 4.146294 44 H 21.673904 3.456443 4.107060 3.457748 5.426914 45 H 14.742243 4.001783 3.472305 5.774336 3.974276 41 42 43 44 45 41 H 0.000000 42 H 3.405425 0.000000 43 H 3.085028 1.619848 0.000000 44 H 5.793008 4.516021 4.418600 0.000000 45 H 3.558985 6.576692 5.620112 7.246452 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.834619 0.589310 -0.284403 2 6 0 6.363895 0.719641 0.122065 3 6 0 8.569646 -0.508126 0.491618 4 6 0 5.637500 1.874182 -0.606486 5 7 0 9.953765 -0.587261 0.057584 6 6 0 4.138497 1.801489 -0.307113 7 7 0 6.218278 3.162364 -0.244315 8 6 0 10.656550 -1.602571 0.394330 9 8 0 3.536953 2.552534 0.430576 10 8 0 3.532403 0.771364 -0.949015 11 7 0 11.943373 -1.771262 -0.135409 12 7 0 10.307036 -2.631594 1.271722 13 6 0 -8.781823 -0.310408 -0.239837 14 6 0 -10.123291 -0.513453 0.501710 15 6 0 -8.089790 -1.651240 -0.530405 16 6 0 -10.830642 0.837240 0.641033 17 7 0 -9.904298 -1.168260 1.785983 18 6 0 -6.729720 -1.508866 -1.173501 19 8 0 -10.931651 1.463139 1.673610 20 8 0 -11.322679 1.282537 -0.539619 21 8 0 -6.359011 -2.067221 -2.182126 22 8 0 -5.918483 -0.671238 -0.472643 23 1 0 7.905619 0.364689 -1.357240 24 1 0 8.347181 1.543430 -0.130010 25 1 0 5.828896 -0.216395 -0.082321 26 1 0 6.286458 0.895843 1.205683 27 1 0 8.509940 -0.281892 1.570990 28 1 0 8.031439 -1.466945 0.349197 29 1 0 5.763493 1.726633 -1.686309 30 1 0 5.819292 3.892113 -0.833280 31 1 0 5.917158 3.393130 0.703085 32 1 0 2.596449 0.791127 -0.672218 33 1 0 12.216666 -0.939520 -0.648019 34 1 0 12.637978 -2.015450 0.564562 35 1 0 10.678005 -3.539481 1.015476 36 1 0 9.323214 -2.673884 1.503874 37 1 0 -8.966954 0.233775 -1.172497 38 1 0 -8.126231 0.315529 0.376925 39 1 0 -10.762294 -1.157534 -0.114961 40 1 0 -8.695786 -2.270663 -1.197713 41 1 0 -7.974179 -2.192323 0.416136 42 1 0 -10.797620 -1.464838 2.175642 43 1 0 -9.543591 -0.474701 2.441999 44 1 0 -11.723486 2.154792 -0.361187 45 1 0 -5.071626 -0.657455 -0.957089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4522880 0.0216619 0.0211637 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1477.6139573725 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14275998 A.U. after 9 cycles Convg = 0.5819D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000137756 RMS 0.000015222 Step number 47 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 1.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00032 0.00111 0.00144 0.00188 Eigenvalues --- 0.00229 0.00237 0.00244 0.00310 0.00358 Eigenvalues --- 0.00383 0.00583 0.00758 0.01314 0.01665 Eigenvalues --- 0.02049 0.02815 0.02877 0.02996 0.03036 Eigenvalues --- 0.03261 0.03420 0.03545 0.03622 0.03726 Eigenvalues --- 0.03753 0.03798 0.03967 0.04139 0.04346 Eigenvalues --- 0.04582 0.04619 0.04655 0.04708 0.04741 Eigenvalues --- 0.04810 0.04847 0.05038 0.05350 0.05442 Eigenvalues --- 0.05761 0.05995 0.06119 0.06587 0.06639 Eigenvalues --- 0.07934 0.08090 0.08302 0.08336 0.09797 Eigenvalues --- 0.11469 0.12049 0.12216 0.12267 0.13124 Eigenvalues --- 0.13176 0.14131 0.15748 0.15781 0.15880 Eigenvalues --- 0.15939 0.16020 0.16022 0.16061 0.16120 Eigenvalues --- 0.16143 0.16560 0.16890 0.17411 0.17793 Eigenvalues --- 0.19387 0.19566 0.21679 0.21928 0.22174 Eigenvalues --- 0.22271 0.23188 0.24256 0.24737 0.24964 Eigenvalues --- 0.25040 0.25362 0.25646 0.26663 0.27236 Eigenvalues --- 0.27374 0.27444 0.27591 0.27864 0.28123 Eigenvalues --- 0.29812 0.34017 0.34244 0.34277 0.34305 Eigenvalues --- 0.34315 0.34369 0.34392 0.34408 0.34420 Eigenvalues --- 0.34456 0.34464 0.34514 0.34983 0.35713 Eigenvalues --- 0.36886 0.37655 0.37986 0.43989 0.43996 Eigenvalues --- 0.44014 0.44215 0.46557 0.47104 0.53477 Eigenvalues --- 0.59291 0.60972 0.61174 0.62318 0.63288 Eigenvalues --- 0.68078 0.75265 0.76796 0.78616 0.90574 Eigenvalues --- 0.91418 0.93913 0.94563 1.004161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.172 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.80983 -2.79675 -0.99989 0.98572 0.00108 Cosine: 0.502 > 0.500 Length: 8.190 GDIIS step was calculated using 5 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.02995461 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00009294 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89395 -0.00000 -0.00001 -0.00001 -0.00003 2.89393 R2 2.89495 0.00000 -0.00004 -0.00001 -0.00004 2.89490 R3 2.07567 0.00000 -0.00001 0.00000 -0.00001 2.07566 R4 2.06742 0.00000 0.00001 0.00000 0.00001 2.06743 R5 2.92230 0.00001 -0.00002 -0.00000 -0.00002 2.92228 R6 2.07368 0.00000 -0.00001 0.00000 -0.00001 2.07367 R7 2.07979 -0.00000 0.00001 -0.00000 0.00001 2.07980 R8 2.74527 -0.00004 0.00005 0.00001 0.00006 2.74533 R9 2.08709 -0.00000 0.00005 0.00001 0.00006 2.08715 R10 2.09520 0.00001 -0.00001 0.00000 -0.00000 2.09519 R11 2.89191 -0.00004 0.00000 0.00000 0.00000 2.89191 R12 2.75659 0.00001 -0.00003 0.00004 0.00001 2.75660 R13 2.07325 -0.00001 0.00002 -0.00000 0.00002 2.07326 R14 2.41867 0.00001 -0.00001 0.00002 0.00001 2.41868 R15 2.29126 -0.00001 0.00001 -0.00001 0.00000 2.29126 R16 2.56373 0.00004 -0.00004 0.00001 -0.00003 2.56370 R17 1.92586 0.00000 0.00000 0.00000 0.00000 1.92586 R18 1.92853 0.00000 -0.00001 0.00001 0.00000 1.92853 R19 2.64899 -0.00001 0.00002 -0.00001 0.00001 2.64900 R20 2.63944 -0.00006 -0.00000 -0.00001 -0.00001 2.63943 R21 1.84480 -0.00002 -0.00000 0.00001 -0.00000 1.84480 R22 16.48193 -0.00001 0.09860 0.00606 0.10467 16.58661 R23 1.91717 -0.00003 -0.00001 0.00001 -0.00000 1.91716 R24 1.91978 -0.00003 -0.00000 0.00000 0.00000 1.91978 R25 1.91557 -0.00000 -0.00000 0.00001 0.00000 1.91557 R26 1.91189 -0.00000 0.00001 0.00000 0.00001 1.91190 R27 2.92185 0.00000 0.00003 0.00001 0.00004 2.92188 R28 2.90377 0.00000 -0.00001 0.00002 0.00001 2.90378 R29 2.07032 -0.00000 0.00000 0.00000 0.00001 2.07032 R30 2.07181 0.00000 -0.00001 -0.00000 -0.00001 2.07180 R31 2.89327 -0.00004 -0.00005 0.00000 -0.00005 2.89322 R32 2.75543 0.00001 -0.00001 0.00001 0.00000 2.75543 R33 2.07306 0.00000 -0.00002 -0.00000 -0.00002 2.07305 R34 2.85570 -0.00001 -0.00004 0.00004 -0.00000 2.85570 R35 2.06682 0.00000 -0.00002 0.00001 -0.00001 2.06682 R36 2.07188 -0.00000 0.00000 -0.00001 -0.00001 2.07187 R37 2.28974 -0.00003 0.00001 -0.00000 0.00001 2.28975 R38 2.55940 0.00014 -0.00004 0.00004 -0.00000 2.55939 R39 1.92513 0.00000 -0.00000 0.00000 0.00000 1.92513 R40 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 R41 2.28845 0.00000 0.00000 -0.00003 -0.00002 2.28843 R42 2.57095 0.00001 0.00010 -0.00001 0.00009 2.57104 R43 1.84509 -0.00004 0.00000 0.00000 0.00001 1.84509 R44 16.33082 0.00003 0.10009 0.00694 0.10703 16.43784 R45 1.84386 -0.00002 -0.00001 -0.00001 -0.00001 1.84384 A1 1.96850 0.00001 -0.00003 -0.00000 -0.00003 1.96847 A2 1.91636 -0.00000 0.00001 0.00002 0.00003 1.91639 A3 1.91587 -0.00000 0.00003 -0.00000 0.00003 1.91590 A4 1.89364 -0.00000 -0.00001 -0.00002 -0.00002 1.89361 A5 1.90549 -0.00000 -0.00000 0.00001 0.00001 1.90550 A6 1.86074 0.00000 -0.00000 -0.00001 -0.00001 1.86073 A7 1.97100 -0.00001 0.00009 -0.00004 0.00005 1.97105 A8 1.92430 0.00000 0.00001 -0.00001 0.00000 1.92430 A9 1.92040 0.00000 -0.00001 0.00002 0.00001 1.92041 A10 1.89661 0.00001 -0.00005 0.00001 -0.00004 1.89657 A11 1.88734 0.00000 -0.00002 0.00001 -0.00001 1.88733 A12 1.86048 -0.00000 -0.00003 0.00001 -0.00002 1.86046 A13 1.92284 0.00000 0.00006 -0.00001 0.00005 1.92289 A14 1.89904 0.00000 -0.00003 0.00002 -0.00001 1.89903 A15 1.89814 -0.00001 0.00006 -0.00003 0.00004 1.89818 A16 1.93334 -0.00000 0.00026 0.00002 0.00028 1.93362 A17 1.95737 0.00001 -0.00034 0.00001 -0.00033 1.95703 A18 1.85088 -0.00000 -0.00002 -0.00001 -0.00002 1.85086 A19 1.90973 0.00001 0.00001 -0.00003 -0.00001 1.90972 A20 1.93405 -0.00001 0.00001 -0.00001 -0.00000 1.93405 A21 1.88530 -0.00000 0.00001 -0.00002 -0.00001 1.88529 A22 1.96424 0.00001 0.00003 0.00001 0.00004 1.96427 A23 1.87407 -0.00000 0.00002 -0.00000 0.00002 1.87408 A24 1.89379 0.00000 -0.00008 0.00005 -0.00003 1.89376 A25 2.08032 0.00002 -0.00041 -0.00000 -0.00042 2.07990 A26 2.18409 0.00002 -0.00000 0.00000 -0.00000 2.18409 A27 1.96180 -0.00000 -0.00004 0.00001 -0.00003 1.96177 A28 2.13715 -0.00002 0.00004 -0.00001 0.00003 2.13718 A29 1.91026 -0.00000 -0.00004 0.00001 -0.00002 1.91024 A30 1.88883 0.00000 -0.00003 0.00003 0.00000 1.88883 A31 1.83285 -0.00000 -0.00006 0.00001 -0.00005 1.83280 A32 2.09451 -0.00001 0.00006 -0.00003 0.00004 2.09454 A33 2.22976 0.00001 -0.00021 0.00001 -0.00020 2.22957 A34 1.95891 0.00000 0.00015 0.00001 0.00016 1.95907 A35 1.85334 -0.00001 0.00013 -0.00003 0.00011 1.85345 A36 2.17189 -0.00002 -0.00508 -0.00076 -0.00585 2.16604 A37 0.34161 -0.00001 -0.00287 -0.00023 -0.00308 0.33853 A38 1.91726 -0.00000 -0.00004 0.00003 -0.00001 1.91725 A39 1.97817 0.00001 0.00001 0.00001 0.00002 1.97820 A40 1.94015 0.00001 -0.00003 0.00001 -0.00001 1.94014 A41 1.99268 -0.00000 -0.00005 0.00005 0.00000 1.99268 A42 2.00234 0.00000 -0.00012 0.00001 -0.00010 2.00224 A43 1.95674 -0.00000 -0.00012 0.00002 -0.00010 1.95664 A44 1.94641 0.00000 0.00002 0.00002 0.00004 1.94645 A45 1.90382 -0.00000 -0.00000 0.00000 -0.00000 1.90382 A46 1.90073 0.00000 -0.00003 -0.00001 -0.00004 1.90069 A47 1.92682 0.00000 -0.00001 0.00002 0.00001 1.92684 A48 1.91267 -0.00000 0.00000 -0.00002 -0.00002 1.91266 A49 1.87168 -0.00000 0.00002 -0.00002 0.00000 1.87168 A50 1.90565 0.00001 -0.00015 0.00002 -0.00013 1.90552 A51 1.92953 -0.00000 -0.00005 -0.00002 -0.00007 1.92946 A52 1.88901 -0.00000 0.00003 0.00002 0.00004 1.88906 A53 1.96645 -0.00000 0.00008 -0.00003 0.00005 1.96650 A54 1.87549 0.00000 0.00010 -0.00001 0.00009 1.87558 A55 1.89540 0.00000 0.00000 0.00002 0.00002 1.89542 A56 1.98624 -0.00001 -0.00007 0.00003 -0.00004 1.98620 A57 1.93910 0.00000 0.00006 -0.00002 0.00004 1.93913 A58 1.89112 0.00001 -0.00010 0.00003 -0.00007 1.89105 A59 1.86751 0.00000 -0.00000 0.00005 0.00005 1.86756 A60 1.89546 0.00000 0.00004 -0.00005 -0.00000 1.89545 A61 1.88143 -0.00001 0.00008 -0.00005 0.00003 1.88146 A62 2.17945 0.00002 -0.00002 0.00000 -0.00001 2.17944 A63 1.95905 -0.00001 -0.00000 -0.00000 -0.00001 1.95904 A64 2.14451 -0.00002 0.00002 -0.00000 0.00002 2.14453 A65 1.91339 -0.00000 0.00003 0.00001 0.00004 1.91342 A66 1.89027 0.00000 0.00002 0.00002 0.00005 1.89032 A67 1.83580 -0.00000 0.00006 0.00000 0.00006 1.83586 A68 2.19755 -0.00001 0.00004 0.00002 0.00006 2.19760 A69 1.95567 0.00002 -0.00013 0.00002 -0.00011 1.95556 A70 2.12987 -0.00002 0.00009 -0.00004 0.00006 2.12993 A71 1.85829 -0.00000 0.00002 -0.00002 -0.00001 1.85828 A72 2.31830 -0.00004 -0.00636 -0.00161 -0.00794 2.31036 A73 1.84466 0.00000 0.00037 -0.00009 0.00027 1.84493 A74 0.51756 -0.00005 -0.00331 -0.00104 -0.00434 0.51322 A75 2.81701 0.00001 0.00296 0.00016 0.00311 2.82012 A76 2.60226 0.00005 0.00361 0.00115 0.00476 2.60702 D1 3.08995 -0.00000 0.00004 0.00008 0.00012 3.09007 D2 -1.06790 -0.00000 0.00005 0.00006 0.00011 -1.06780 D3 0.97933 0.00000 0.00002 0.00007 0.00009 0.97942 D4 -1.07913 -0.00000 0.00002 0.00007 0.00009 -1.07904 D5 1.04621 -0.00000 0.00003 0.00005 0.00007 1.04628 D6 3.09344 0.00000 -0.00001 0.00006 0.00006 3.09350 D7 0.96101 -0.00000 0.00004 0.00007 0.00011 0.96113 D8 3.08635 -0.00000 0.00005 0.00005 0.00009 3.08645 D9 -1.14960 0.00000 0.00002 0.00006 0.00008 -1.14952 D10 3.13633 0.00000 -0.00051 0.00016 -0.00035 3.13598 D11 -1.02423 0.00000 -0.00017 0.00019 0.00002 -1.02421 D12 0.98448 -0.00000 -0.00017 0.00017 0.00001 0.98448 D13 1.00935 0.00000 -0.00050 0.00015 -0.00035 1.00900 D14 3.13197 -0.00000 -0.00016 0.00018 0.00002 3.13199 D15 -1.14251 -0.00000 -0.00016 0.00017 0.00001 -1.14250 D16 -1.01208 0.00000 -0.00049 0.00016 -0.00033 -1.01241 D17 1.11054 -0.00000 -0.00014 0.00019 0.00004 1.11058 D18 3.11925 -0.00000 -0.00015 0.00018 0.00003 3.11928 D19 2.99328 0.00000 0.00003 0.00001 0.00004 2.99333 D20 -1.11396 0.00001 0.00009 -0.00001 0.00008 -1.11388 D21 0.95833 0.00000 -0.00000 0.00004 0.00004 0.95836 D22 0.85242 0.00000 -0.00000 0.00004 0.00004 0.85245 D23 3.02836 0.00001 0.00005 0.00002 0.00008 3.02843 D24 -1.18254 0.00000 -0.00004 0.00007 0.00003 -1.18251 D25 -1.16059 -0.00000 0.00006 0.00002 0.00008 -1.16051 D26 1.01535 0.00000 0.00012 0.00000 0.00012 1.01547 D27 3.08764 -0.00000 0.00003 0.00005 0.00008 3.08771 D28 -2.90609 0.00002 -0.00531 -0.00005 -0.00536 -2.91144 D29 1.27499 0.00001 -0.00548 -0.00007 -0.00555 1.26944 D30 -0.78919 0.00001 -0.00541 -0.00009 -0.00550 -0.79469 D31 1.85669 -0.00001 0.00027 0.00021 0.00048 1.85717 D32 -1.26699 -0.00001 0.00038 0.00011 0.00049 -1.26650 D33 -0.30157 -0.00000 0.00022 0.00024 0.00046 -0.30110 D34 2.85794 0.00000 0.00033 0.00014 0.00047 2.85841 D35 -2.38444 -0.00001 0.00030 0.00017 0.00047 -2.38397 D36 0.77507 -0.00000 0.00041 0.00007 0.00048 0.77554 D37 2.99900 -0.00001 0.00095 -0.00036 0.00060 2.99959 D38 -1.29586 -0.00001 0.00085 -0.00032 0.00053 -1.29533 D39 -1.13950 -0.00000 0.00100 -0.00040 0.00061 -1.13890 D40 0.84883 -0.00000 0.00090 -0.00036 0.00054 0.84936 D41 0.93185 -0.00000 0.00099 -0.00036 0.00063 0.93248 D42 2.92018 -0.00000 0.00088 -0.00032 0.00056 2.92074 D43 3.01759 -0.00000 0.00058 0.00007 0.00066 3.01825 D44 -0.12719 -0.00000 0.00073 0.00004 0.00077 -0.12642 D45 3.10807 0.00002 -0.00074 0.00017 -0.00057 3.10750 D46 -3.03762 0.00002 0.00502 0.00149 0.00652 -3.03110 D47 -0.01616 0.00002 -0.00063 0.00007 -0.00057 -0.01673 D48 0.12133 0.00002 0.00513 0.00139 0.00652 0.12785 D49 0.15141 -0.00001 0.00047 0.00006 0.00053 0.15194 D50 2.33337 0.00000 0.00041 0.00012 0.00052 2.33390 D51 -2.98746 -0.00001 0.00034 0.00009 0.00043 -2.98703 D52 -0.80550 0.00000 0.00028 0.00015 0.00043 -0.80507 D53 2.53885 -0.00001 0.00088 0.00015 0.00103 2.53988 D54 0.24598 0.00000 0.00123 0.00005 0.00128 0.24726 D55 -0.60573 -0.00001 0.00102 0.00011 0.00113 -0.60459 D56 -2.89859 0.00000 0.00137 0.00001 0.00139 -2.89721 D57 2.85195 -0.00002 -0.02170 -0.00405 -0.02575 2.82620 D58 0.05452 -0.00000 -0.00230 -0.00021 -0.00248 0.05204 D59 -0.70815 -0.00002 -0.00951 -0.00376 -0.01326 -0.72142 D60 -0.30437 -0.00001 0.01204 0.00061 0.01268 -0.29169 D61 -3.04501 -0.00000 -0.00043 0.00005 -0.00039 -3.04540 D62 1.06538 -0.00000 -0.00039 0.00008 -0.00032 1.06507 D63 -1.00851 0.00000 -0.00038 0.00006 -0.00032 -1.00883 D64 -0.91224 -0.00000 -0.00043 0.00009 -0.00034 -0.91258 D65 -3.08503 -0.00000 -0.00039 0.00012 -0.00027 -3.08530 D66 1.12426 0.00000 -0.00038 0.00010 -0.00028 1.12398 D67 1.12525 -0.00000 -0.00043 0.00006 -0.00037 1.12488 D68 -1.04755 -0.00000 -0.00039 0.00009 -0.00029 -1.04784 D69 -3.12144 0.00000 -0.00038 0.00007 -0.00030 -3.12174 D70 -3.07511 -0.00000 0.00037 0.00030 0.00068 -3.07443 D71 1.09888 -0.00000 0.00038 0.00023 0.00061 1.09949 D72 -0.96486 -0.00000 0.00031 0.00029 0.00060 -0.96426 D73 1.08861 -0.00000 0.00037 0.00027 0.00064 1.08925 D74 -1.02059 -0.00000 0.00037 0.00020 0.00057 -1.02002 D75 -3.08433 0.00000 0.00030 0.00026 0.00056 -3.08377 D76 -0.96916 0.00000 0.00035 0.00029 0.00064 -0.96852 D77 -3.07836 0.00000 0.00035 0.00022 0.00058 -3.07778 D78 1.14109 0.00000 0.00028 0.00028 0.00056 1.14165 D79 -1.86583 -0.00001 0.00139 -0.00013 0.00126 -1.86457 D80 1.25623 -0.00000 0.00126 -0.00015 0.00112 1.25734 D81 0.28517 -0.00000 0.00127 -0.00016 0.00111 0.28628 D82 -2.87596 -0.00000 0.00114 -0.00017 0.00097 -2.87499 D83 2.37229 -0.00001 0.00138 -0.00016 0.00122 2.37351 D84 -0.78884 -0.00000 0.00125 -0.00017 0.00108 -0.78776 D85 -2.94264 -0.00000 -0.00037 -0.00019 -0.00055 -2.94319 D86 1.34633 0.00000 -0.00046 -0.00021 -0.00067 1.34566 D87 1.20291 -0.00001 -0.00019 -0.00018 -0.00037 1.20253 D88 -0.79131 -0.00000 -0.00028 -0.00020 -0.00049 -0.79179 D89 -0.87263 -0.00001 -0.00036 -0.00016 -0.00053 -0.87316 D90 -2.86685 -0.00000 -0.00046 -0.00018 -0.00064 -2.86749 D91 -2.24217 -0.00000 -0.00001 -0.00011 -0.00012 -2.24229 D92 0.91422 -0.00001 0.00005 -0.00026 -0.00021 0.91401 D93 -0.09337 -0.00000 0.00002 -0.00008 -0.00007 -0.09344 D94 3.06301 -0.00001 0.00008 -0.00023 -0.00015 3.06287 D95 1.93319 -0.00001 0.00013 -0.00014 -0.00001 1.93319 D96 -1.19361 -0.00001 0.00019 -0.00028 -0.00009 -1.19370 D97 -3.10718 -0.00000 0.00009 0.00003 0.00011 -3.10706 D98 0.01533 0.00000 -0.00004 0.00001 -0.00002 0.01531 D99 2.88412 0.00001 -0.00815 -0.00063 -0.00876 2.87536 D100 3.12796 -0.00001 -0.00082 0.00023 -0.00062 3.12733 D101 -0.24334 0.00001 -0.00809 -0.00077 -0.00883 -0.25217 D102 0.00050 -0.00001 -0.00076 0.00009 -0.00070 -0.00020 D103 0.15294 -0.00000 0.03216 0.00362 0.03578 0.18872 D104 -0.33610 -0.00000 0.01332 0.00079 0.01408 -0.32202 D105 -2.75269 0.00002 0.01485 0.00257 0.01746 -2.73522 D106 0.02293 0.00000 -0.00103 -0.00003 -0.00109 0.02183 Item Value Threshold Converged? Maximum Force 0.000138 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.099279 0.010000 NO RMS Displacement 0.029933 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531400 0.000000 3 C 1.531916 2.551278 0.000000 4 C 2.565552 1.546403 3.934267 0.000000 5 N 2.447915 3.820915 1.452766 5.013041 0.000000 6 C 3.889887 2.511353 5.060291 1.530335 6.297345 7 N 3.038864 2.474328 4.420767 1.458732 5.301601 8 C 3.637504 4.888252 2.358228 6.187543 1.279909 9 O 4.778768 3.383414 5.890772 2.438845 7.153773 10 O 4.356825 3.027412 5.392698 2.401002 6.639843 11 N 4.741805 6.116234 3.656499 7.300080 2.323317 12 N 4.348396 5.300568 2.851637 6.755167 2.403676 13 C 16.706702 15.250719 17.438312 14.648026 18.809841 14 C 18.074947 16.603475 18.763507 16.038914 20.152227 15 C 16.140406 14.717622 16.791800 14.222703 18.146512 16 C 18.762314 17.275673 19.524206 16.615095 20.917264 17 N 18.009354 16.524749 18.600067 16.072541 20.010543 18 C 14.796953 13.399040 15.482346 12.881423 16.814629 19 O 18.963365 17.456409 19.716024 16.799668 21.126795 20 O 19.245745 17.782819 20.077066 17.040896 21.443530 21 O 14.612860 13.273589 15.299049 12.765810 16.585773 22 O 13.874157 12.436286 14.588495 11.887102 15.948715 23 H 1.098392 2.165934 2.149612 2.826062 2.664982 24 H 1.094036 2.162325 2.155169 2.771174 2.675303 25 H 2.170913 1.097339 2.815247 2.163723 4.143729 26 H 2.170512 1.100585 2.773791 2.159214 4.119216 27 H 2.158125 2.776248 1.104472 4.200094 2.114084 28 H 2.160648 2.759220 1.108729 4.219830 2.133858 29 H 2.747477 2.155151 4.196631 1.097124 5.094487 30 H 3.908087 3.357675 5.355758 2.038748 6.161050 31 H 3.536997 2.771869 4.721894 2.024947 5.705434 32 H 5.256062 3.850507 6.222010 3.228844 7.520245 33 H 4.656135 6.132588 3.845313 7.156792 2.396466 34 H 5.529787 6.858420 4.338994 8.093630 3.082657 35 H 5.180396 6.128742 3.729213 7.574398 3.187206 36 H 4.007664 4.709314 2.505742 6.222498 2.615801 37 H 16.896301 15.460797 17.702293 14.769617 19.049073 38 H 16.046962 14.568103 16.791540 13.949861 18.179669 39 H 18.741958 17.292527 19.418880 16.741548 20.790829 40 H 16.853687 15.462058 17.494240 14.978211 18.824690 41 H 16.122673 14.688005 16.690575 14.289880 18.064673 42 H 18.968792 17.483633 19.532063 17.055438 20.945781 43 H 17.689980 16.186595 18.290746 15.720283 19.715434 44 H 19.698493 18.229314 20.565977 17.439137 21.933984 45 H 13.043800 11.627303 13.784038 11.060689 15.125196 6 7 8 9 10 6 C 0.000000 7 N 2.486282 0.000000 8 C 7.387136 6.542647 0.000000 9 O 1.212482 2.831392 8.243439 0.000000 10 O 1.356652 3.664402 7.629217 2.252973 0.000000 11 N 8.586384 7.558894 1.401789 9.470688 8.825701 12 N 7.758418 7.249824 1.396728 8.567203 7.900931 13 C 13.151287 15.452033 19.565505 12.721137 12.444599 14 C 14.530643 16.822418 20.882713 14.057343 13.854752 15 C 12.756830 15.143841 18.835918 12.444875 11.931771 16 C 15.097782 17.293372 21.706049 14.537420 14.520562 17 N 14.560320 16.868873 20.685714 14.064390 13.906710 18 C 11.439812 13.838204 17.522413 11.197093 10.565221 19 O 15.273300 17.406248 21.924507 14.631329 14.787569 20 O 15.542717 17.711308 22.267307 15.015572 14.942188 21 O 11.382005 13.793876 17.274543 11.262067 10.407306 22 O 10.409786 12.777024 16.696049 10.076776 9.629689 23 H 4.166375 3.451398 3.810526 5.202796 4.410952 24 H 4.220383 2.677053 3.937223 4.946951 4.944505 25 H 2.641889 3.404952 5.046088 3.631035 2.645405 26 H 2.778871 2.691559 5.097886 3.302537 3.498531 27 H 5.193852 4.517815 2.779224 5.836713 5.677061 28 H 5.125172 5.007029 2.630027 6.030371 5.189493 29 H 2.132717 2.085054 6.274642 3.181233 2.536669 30 H 2.733365 1.019122 7.423003 2.932094 3.870726 31 H 2.592067 1.020537 6.891551 2.539367 3.910430 32 H 1.879435 4.350288 8.475769 2.281191 0.976224 33 H 8.538258 7.279069 1.989998 9.418726 8.857040 34 H 9.357839 8.285965 2.031154 10.183317 9.642720 35 H 8.547991 8.147931 2.034180 9.405114 8.576534 36 H 7.084168 6.836178 2.038704 7.869499 7.171646 37 H 13.289930 15.551352 19.845811 12.877999 12.578623 38 H 12.436602 14.695962 18.958829 11.936070 11.809336 39 H 15.249266 17.575015 21.499691 14.836646 14.507182 40 H 13.538868 15.943251 19.491140 13.290403 12.651505 41 H 12.819718 15.225416 18.706505 12.490997 12.009417 42 H 15.543762 17.850484 21.600823 15.040235 14.893202 43 H 14.198129 16.452170 20.411686 13.631220 13.626808 44 H 15.941244 18.042081 22.788676 15.361120 15.406103 45 H 9.603862 11.984015 15.884843 9.333966 8.777254 11 12 13 14 15 11 N 0.000000 12 N 2.323440 0.000000 13 C 20.850658 19.366807 0.000000 14 C 22.185553 20.632430 1.546193 0.000000 15 C 20.104435 18.581971 1.536616 2.548577 0.000000 16 C 23.014967 21.512872 2.508004 1.531025 3.882880 17 N 22.013493 20.348408 2.469736 1.458111 2.981652 18 C 18.769601 17.317675 2.553237 3.913252 1.511169 19 O 23.254904 21.719598 3.379962 2.435889 4.756911 20 O 23.548439 22.138857 3.014342 2.397567 4.366139 21 O 18.478443 17.092636 3.567783 4.877403 2.428359 22 O 17.971370 16.513061 2.895123 4.318673 2.382871 23 H 4.730760 4.656144 16.803445 18.210721 16.200292 24 H 4.891092 4.818689 17.292370 18.658793 16.803479 25 H 6.310272 5.266171 14.680684 16.034328 14.059371 26 H 6.395822 5.346435 15.251836 16.552098 14.759164 27 H 4.111519 2.968463 17.457058 18.736590 16.849810 28 H 3.954109 2.719940 16.936299 18.253484 16.211285 29 H 7.270537 6.957628 14.816528 16.250702 14.355175 30 H 8.371719 8.192116 15.255614 16.644920 15.016186 31 H 7.979856 7.472478 15.243346 16.567252 14.983339 32 H 9.707495 8.657719 11.502330 12.902477 11.014223 33 H 1.014520 3.193051 21.082471 22.444374 20.382926 34 H 1.015905 2.512613 21.577468 22.886002 20.828083 35 H 2.460006 1.013677 19.847266 21.107890 19.000888 36 H 3.219753 1.011732 18.420220 19.670439 17.632520 37 H 21.105997 19.716722 1.095568 2.167604 2.176018 38 H 20.262371 18.771333 1.096349 2.165862 2.166265 39 H 22.784073 21.240509 2.157700 1.097009 2.749547 40 H 20.734876 19.232240 2.183495 2.831204 1.093712 41 H 19.996493 18.377578 2.150343 2.728214 1.096388 42 H 22.932558 21.232944 3.351257 2.040099 3.832840 43 H 21.756337 20.082877 2.792421 2.025445 3.511124 44 H 24.073549 22.689696 3.840214 3.228704 5.265134 45 H 17.142085 15.739087 3.794797 5.259834 3.206166 16 17 18 19 20 16 C 0.000000 17 N 2.488199 0.000000 18 C 5.060927 4.353008 0.000000 19 O 1.211682 2.827241 5.880773 0.000000 20 O 1.354372 3.664122 5.412789 2.254760 0.000000 21 O 6.033503 5.396313 1.210983 6.944733 6.210551 22 O 5.257151 4.607242 1.360535 5.854225 5.747438 23 H 18.919261 18.212785 14.811686 19.184091 19.340075 24 H 19.276490 18.611831 15.470091 19.435845 19.748176 25 H 16.783738 15.938529 12.730049 17.013590 17.299843 26 H 17.201067 16.396163 13.502012 17.311426 17.776172 27 H 19.473260 18.506520 15.592702 19.601417 20.084852 28 H 19.083409 18.067666 14.903051 19.315675 19.648021 29 H 16.845158 16.361577 12.962867 17.098583 17.198424 30 H 17.050987 16.770622 13.703083 17.171472 17.405200 31 H 17.007168 16.553754 13.734068 17.054521 17.482008 32 H 13.561432 12.947307 9.667880 13.818398 14.001999 33 H 23.227609 22.325596 19.024589 23.466895 23.720886 34 H 23.721545 22.665947 19.518985 23.933631 24.292069 35 H 22.038554 20.813728 17.736061 22.279514 22.662528 36 H 20.559426 19.366530 16.386154 20.760563 21.204582 37 H 2.669538 3.405405 2.836107 3.669862 2.655942 38 H 2.766554 2.710870 2.771403 3.295600 3.463428 39 H 2.134357 2.085639 4.184333 3.177662 2.539007 40 H 4.195284 3.402892 2.108667 5.213984 4.468145 41 H 4.169565 2.578324 2.131362 4.866530 4.919472 42 H 2.766775 1.018734 5.269260 2.974003 3.897779 43 H 2.573429 1.020540 4.695530 2.504779 3.891687 44 H 1.880836 4.354527 6.247149 2.290377 0.976381 45 H 6.160268 5.579388 1.876652 6.762636 6.559498 21 22 23 24 25 21 O 0.000000 22 O 2.250658 0.000000 23 H 14.543404 13.953269 0.000000 24 H 15.326714 14.498769 1.757976 0.000000 25 H 12.555728 11.828291 2.505203 3.072633 0.000000 26 H 13.468169 12.479695 3.077737 2.539687 1.762202 27 H 15.490578 14.644390 3.059038 2.500349 3.150365 28 H 14.679855 14.067922 2.506504 3.064597 2.569205 29 H 12.753069 12.040131 2.559696 3.021934 2.520334 30 H 13.656071 12.639967 4.131847 3.521915 4.176549 31 H 13.776382 12.615521 4.167413 3.165082 3.694859 32 H 9.562304 8.698533 5.370020 5.824887 3.436205 33 H 18.729159 18.206890 4.560827 4.627569 6.453977 34 H 19.255188 18.707383 5.636663 5.616629 7.073119 35 H 17.464753 16.989080 5.348637 5.707609 5.982756 36 H 16.183866 15.576335 4.410064 4.625130 4.558013 37 H 3.621788 3.256285 16.940679 17.459840 14.913229 38 H 3.917469 2.562504 16.194383 16.593825 14.046270 39 H 4.949365 4.881224 18.832590 19.359419 16.682626 40 H 2.543911 3.285925 16.862947 17.547222 14.766441 41 H 3.061933 2.707267 16.237550 16.804709 14.010738 42 H 6.249491 5.607182 19.183640 19.576509 16.890679 43 H 5.835065 4.653838 17.943485 18.251007 15.650268 44 H 7.066183 6.457450 19.811371 20.157309 17.794291 45 H 2.268720 0.975720 13.084175 13.679043 11.008067 26 27 28 29 30 26 H 0.000000 27 H 2.542466 0.000000 28 H 3.059661 1.768082 0.000000 29 H 3.054063 4.710311 4.414184 0.000000 30 H 3.654143 5.517651 5.917177 2.328285 0.000000 31 H 2.573700 4.580154 5.311502 2.917234 1.618299 32 H 4.141066 6.414225 5.972585 3.454754 4.475491 33 H 6.478853 4.369536 4.334607 7.060491 8.020771 34 H 7.014887 4.586862 4.645263 8.145242 9.128930 35 H 6.242744 3.947716 3.429391 7.696980 9.070174 36 H 4.693406 2.522262 2.114100 6.498449 7.799505 37 H 15.520326 17.770209 17.224515 14.875828 15.289796 38 H 14.519249 16.765261 16.333587 14.174433 14.500523 39 H 17.285591 19.432685 18.870882 16.904373 17.396975 40 H 15.552190 17.596844 16.877644 15.055261 15.810827 41 H 14.666644 16.695293 16.086674 14.486217 15.164241 42 H 17.336883 19.422101 18.988429 17.356267 17.762609 43 H 16.005190 18.149291 17.802759 16.063279 16.352563 44 H 18.202390 20.553738 20.179303 17.613900 17.702415 45 H 11.723687 13.884068 13.262111 11.169238 11.841714 31 32 33 34 35 31 H 0.000000 32 H 4.437538 0.000000 33 H 7.764392 9.775174 0.000000 34 H 8.625421 10.499772 1.674949 0.000000 35 H 8.413424 9.325259 3.448768 2.522666 0.000000 36 H 7.000116 7.873729 4.001272 3.507746 1.680201 37 H 15.390058 11.653836 21.293733 21.866118 20.204853 38 H 14.439546 10.851331 20.482133 20.974615 19.291763 39 H 17.362147 13.570338 23.053253 23.497214 21.679300 40 H 15.828467 11.758944 21.021092 21.471545 19.611316 41 H 15.016441 11.085060 20.321010 20.681716 18.785567 42 H 17.520558 13.934364 23.262001 23.571332 21.686753 43 H 16.087167 12.657286 22.056721 22.392205 20.586498 44 H 17.789736 14.465528 24.220603 24.816285 23.243408 45 H 11.871453 7.863122 17.360610 17.898282 16.211592 36 37 38 39 40 36 H 0.000000 37 H 18.790896 0.000000 38 H 17.822677 1.764710 0.000000 39 H 20.282146 2.505409 3.059532 0.000000 40 H 18.291094 2.519046 3.080944 2.585571 0.000000 41 H 17.409481 3.065137 2.512908 3.020852 1.769577 42 H 20.245455 4.176962 3.679825 2.311612 4.056112 43 H 19.099453 3.727984 2.626006 2.913772 4.146069 44 H 21.760738 3.456928 4.107162 3.457548 5.427412 45 H 14.817351 4.002429 3.471771 5.774594 3.974498 41 42 43 44 45 41 H 0.000000 42 H 3.405142 0.000000 43 H 3.083975 1.619891 0.000000 44 H 5.792943 4.515625 4.418934 0.000000 45 H 3.558863 6.575912 5.618157 7.247071 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.863555 0.587830 -0.286493 2 6 0 6.393109 0.713276 0.122451 3 6 0 8.602904 -0.508670 0.486695 4 6 0 5.662147 1.866701 -0.603268 5 7 0 9.986497 -0.583535 0.050124 6 6 0 4.163853 1.789162 -0.301558 7 7 0 6.239763 3.156069 -0.240240 8 6 0 10.693873 -1.594781 0.389487 9 8 0 3.561217 2.537672 0.437816 10 8 0 3.559905 0.757806 -0.943475 11 7 0 11.980693 -1.760109 -0.141337 12 7 0 10.349431 -2.622088 1.270877 13 6 0 -8.819071 -0.307577 -0.240666 14 6 0 -10.160598 -0.514683 0.499691 15 6 0 -8.119751 -1.645917 -0.525247 16 6 0 -10.874593 0.833052 0.633336 17 7 0 -9.940116 -1.163962 1.786514 18 6 0 -6.759094 -1.498873 -1.166047 19 8 0 -10.979005 1.462601 1.663355 20 8 0 -11.368256 1.271240 -0.549293 21 8 0 -6.383411 -2.058822 -2.171929 22 8 0 -5.953693 -0.654552 -0.466400 23 1 0 7.933568 0.365044 -1.359773 24 1 0 8.373625 1.543183 -0.131433 25 1 0 5.860523 -0.224016 -0.082458 26 1 0 6.316837 0.887670 1.206452 27 1 0 8.544176 -0.284265 1.566534 28 1 0 8.067264 -1.468828 0.343636 29 1 0 5.786830 1.721052 -1.683509 30 1 0 5.837243 3.885540 -0.827146 31 1 0 5.939949 3.384388 0.708168 32 1 0 2.624434 0.774025 -0.664825 33 1 0 12.250134 -0.928874 -0.656797 34 1 0 12.677112 -1.999488 0.558493 35 1 0 10.724495 -3.529214 1.017914 36 1 0 9.365838 -2.668103 1.503317 37 1 0 -9.005589 0.232217 -1.175601 38 1 0 -8.167606 0.323965 0.374743 39 1 0 -10.795566 -1.164023 -0.115614 40 1 0 -8.721271 -2.270681 -1.191617 41 1 0 -8.003347 -2.183096 0.423412 42 1 0 -10.832522 -1.463175 2.176261 43 1 0 -9.583144 -0.466536 2.440479 44 1 0 -11.773312 2.142277 -0.374522 45 1 0 -5.105592 -0.638373 -0.948575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4560648 0.0214952 0.0210093 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1476.6503644731 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14276278 A.U. after 9 cycles Convg = 0.7227D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000140548 RMS 0.000015890 Step number 48 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 1.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00023 0.00078 0.00135 0.00187 Eigenvalues --- 0.00229 0.00237 0.00242 0.00310 0.00356 Eigenvalues --- 0.00383 0.00579 0.00666 0.01282 0.01696 Eigenvalues --- 0.02040 0.02852 0.02877 0.02983 0.03035 Eigenvalues --- 0.03258 0.03420 0.03545 0.03624 0.03662 Eigenvalues --- 0.03733 0.03826 0.03984 0.04130 0.04337 Eigenvalues --- 0.04588 0.04620 0.04646 0.04689 0.04742 Eigenvalues --- 0.04780 0.04843 0.05041 0.05338 0.05443 Eigenvalues --- 0.05759 0.05994 0.06119 0.06587 0.06638 Eigenvalues --- 0.07288 0.08090 0.08301 0.08336 0.09792 Eigenvalues --- 0.11464 0.12040 0.12214 0.12266 0.13138 Eigenvalues --- 0.13354 0.14160 0.15724 0.15753 0.15867 Eigenvalues --- 0.15941 0.16018 0.16021 0.16059 0.16114 Eigenvalues --- 0.16148 0.16527 0.16874 0.17402 0.17809 Eigenvalues --- 0.19368 0.19558 0.21672 0.21929 0.22159 Eigenvalues --- 0.22251 0.23173 0.24280 0.24757 0.24965 Eigenvalues --- 0.25014 0.25360 0.25650 0.26578 0.27235 Eigenvalues --- 0.27371 0.27448 0.27594 0.27859 0.28123 Eigenvalues --- 0.29770 0.33815 0.34244 0.34277 0.34305 Eigenvalues --- 0.34316 0.34369 0.34392 0.34406 0.34423 Eigenvalues --- 0.34444 0.34463 0.34508 0.34840 0.35708 Eigenvalues --- 0.36721 0.37639 0.37979 0.43990 0.43996 Eigenvalues --- 0.44015 0.44215 0.46506 0.47027 0.52775 Eigenvalues --- 0.58736 0.60920 0.61165 0.61785 0.63300 Eigenvalues --- 0.67635 0.75098 0.76797 0.78539 0.89852 Eigenvalues --- 0.91133 0.93912 0.94558 1.004111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.358 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03268042 RMS(Int)= 0.00008793 Iteration 2 RMS(Cart)= 0.00030608 RMS(Int)= 0.00003920 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003920 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89393 -0.00000 0.00000 -0.00004 -0.00004 2.89389 R2 2.89490 0.00001 0.00000 -0.00006 -0.00006 2.89484 R3 2.07566 0.00000 0.00000 -0.00001 -0.00001 2.07565 R4 2.06743 0.00000 0.00000 0.00001 0.00001 2.06744 R5 2.92228 0.00002 0.00000 -0.00002 -0.00002 2.92226 R6 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 R7 2.07980 -0.00001 0.00000 0.00002 0.00002 2.07982 R8 2.74533 -0.00004 0.00000 0.00011 0.00011 2.74544 R9 2.08715 -0.00000 0.00000 0.00009 0.00009 2.08724 R10 2.09519 0.00001 0.00000 -0.00001 -0.00001 2.09519 R11 2.89191 -0.00004 0.00000 0.00001 0.00001 2.89193 R12 2.75660 0.00000 0.00000 -0.00000 -0.00000 2.75660 R13 2.07326 -0.00001 0.00000 0.00001 0.00001 2.07327 R14 2.41868 0.00001 0.00000 0.00001 0.00001 2.41869 R15 2.29126 -0.00001 0.00000 0.00001 0.00001 2.29127 R16 2.56370 0.00004 0.00000 -0.00006 -0.00006 2.56364 R17 1.92586 0.00000 0.00000 0.00001 0.00001 1.92587 R18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 R19 2.64900 -0.00002 0.00000 0.00003 0.00003 2.64903 R20 2.63943 -0.00006 0.00000 -0.00001 -0.00001 2.63942 R21 1.84480 -0.00003 0.00000 0.00001 -0.00003 1.84477 R22 16.58661 -0.00001 0.00000 0.06521 0.06525 16.65186 R23 1.91716 -0.00003 0.00000 0.00000 0.00000 1.91717 R24 1.91978 -0.00003 0.00000 0.00000 0.00000 1.91979 R25 1.91557 -0.00001 0.00000 0.00001 0.00001 1.91558 R26 1.91190 -0.00000 0.00000 0.00002 0.00002 1.91192 R27 2.92188 -0.00000 0.00000 0.00008 0.00008 2.92196 R28 2.90378 -0.00000 0.00000 -0.00004 -0.00004 2.90374 R29 2.07032 -0.00000 0.00000 0.00001 0.00001 2.07033 R30 2.07180 0.00000 0.00000 -0.00002 -0.00002 2.07178 R31 2.89322 -0.00004 0.00000 -0.00008 -0.00008 2.89314 R32 2.75543 0.00001 0.00000 -0.00000 -0.00000 2.75543 R33 2.07305 0.00000 0.00000 -0.00003 -0.00003 2.07302 R34 2.85570 -0.00000 0.00000 0.00002 0.00002 2.85571 R35 2.06682 0.00000 0.00000 -0.00001 -0.00001 2.06681 R36 2.07187 -0.00000 0.00000 0.00001 0.00001 2.07189 R37 2.28975 -0.00003 0.00000 0.00001 0.00001 2.28976 R38 2.55939 0.00014 0.00000 -0.00002 -0.00002 2.55938 R39 1.92513 0.00000 0.00000 0.00000 0.00000 1.92513 R40 1.92854 -0.00000 0.00000 0.00001 0.00001 1.92855 R41 2.28843 0.00000 0.00000 -0.00004 -0.00004 2.28839 R42 2.57104 -0.00003 0.00000 0.00014 0.00014 2.57118 R43 1.84509 -0.00004 0.00000 0.00003 0.00003 1.84512 R44 16.43784 0.00002 0.00000 0.07517 0.07513 16.51297 R45 1.84384 -0.00002 0.00000 -0.00004 -0.00000 1.84384 A1 1.96847 0.00001 0.00000 -0.00007 -0.00007 1.96840 A2 1.91639 -0.00000 0.00000 0.00005 0.00005 1.91643 A3 1.91590 -0.00000 0.00000 0.00007 0.00007 1.91596 A4 1.89361 -0.00000 0.00000 -0.00004 -0.00004 1.89358 A5 1.90550 -0.00000 0.00000 0.00002 0.00002 1.90551 A6 1.86073 0.00000 0.00000 -0.00002 -0.00002 1.86071 A7 1.97105 -0.00001 0.00000 0.00014 0.00014 1.97119 A8 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A9 1.92041 0.00000 0.00000 0.00001 0.00001 1.92042 A10 1.89657 0.00000 0.00000 -0.00011 -0.00011 1.89646 A11 1.88733 -0.00000 0.00000 -0.00001 -0.00001 1.88733 A12 1.86046 0.00000 0.00000 -0.00004 -0.00004 1.86042 A13 1.92289 0.00000 0.00000 0.00010 0.00010 1.92299 A14 1.89903 0.00000 0.00000 -0.00001 -0.00001 1.89902 A15 1.89818 -0.00001 0.00000 0.00005 0.00005 1.89823 A16 1.93362 -0.00001 0.00000 0.00044 0.00044 1.93407 A17 1.95703 0.00001 0.00000 -0.00055 -0.00055 1.95649 A18 1.85086 -0.00000 0.00000 -0.00004 -0.00004 1.85082 A19 1.90972 0.00000 0.00000 -0.00015 -0.00015 1.90957 A20 1.93405 -0.00001 0.00000 0.00003 0.00003 1.93408 A21 1.88529 0.00000 0.00000 0.00000 0.00000 1.88529 A22 1.96427 0.00001 0.00000 0.00006 0.00006 1.96433 A23 1.87408 -0.00000 0.00000 0.00011 0.00011 1.87419 A24 1.89376 0.00000 0.00000 -0.00005 -0.00005 1.89371 A25 2.07990 0.00003 0.00000 -0.00071 -0.00071 2.07920 A26 2.18409 0.00002 0.00000 -0.00000 -0.00000 2.18409 A27 1.96177 -0.00000 0.00000 -0.00006 -0.00006 1.96171 A28 2.13718 -0.00002 0.00000 0.00006 0.00006 2.13724 A29 1.91024 -0.00000 0.00000 -0.00005 -0.00005 1.91019 A30 1.88883 -0.00000 0.00000 -0.00003 -0.00003 1.88880 A31 1.83280 0.00000 0.00000 -0.00007 -0.00007 1.83274 A32 2.09454 -0.00001 0.00000 0.00008 0.00008 2.09462 A33 2.22957 0.00001 0.00000 -0.00034 -0.00034 2.22922 A34 1.95907 0.00000 0.00000 0.00027 0.00027 1.95934 A35 1.85345 -0.00002 0.00000 0.00016 0.00027 1.85371 A36 2.16604 -0.00003 0.00000 -0.00780 -0.00788 2.15815 A37 0.33853 -0.00001 0.00000 -0.00247 -0.00238 0.33615 A38 1.91725 -0.00000 0.00000 -0.00003 -0.00003 1.91722 A39 1.97820 0.00001 0.00000 0.00002 0.00002 1.97822 A40 1.94014 0.00001 0.00000 -0.00004 -0.00004 1.94010 A41 1.99268 -0.00000 0.00000 -0.00002 -0.00002 1.99266 A42 2.00224 0.00000 0.00000 -0.00021 -0.00021 2.00202 A43 1.95664 -0.00000 0.00000 -0.00019 -0.00019 1.95646 A44 1.94645 -0.00000 0.00000 0.00006 0.00006 1.94651 A45 1.90382 -0.00000 0.00000 0.00000 0.00000 1.90383 A46 1.90069 0.00000 0.00000 -0.00008 -0.00008 1.90060 A47 1.92684 0.00000 0.00000 0.00002 0.00002 1.92686 A48 1.91266 -0.00000 0.00000 -0.00001 -0.00001 1.91265 A49 1.87168 -0.00000 0.00000 0.00000 0.00000 1.87169 A50 1.90552 0.00001 0.00000 -0.00023 -0.00023 1.90529 A51 1.92946 -0.00000 0.00000 -0.00014 -0.00014 1.92933 A52 1.88906 -0.00000 0.00000 0.00010 0.00010 1.88916 A53 1.96650 -0.00001 0.00000 0.00010 0.00010 1.96660 A54 1.87558 -0.00000 0.00000 0.00016 0.00016 1.87573 A55 1.89542 0.00000 0.00000 0.00002 0.00002 1.89544 A56 1.98620 -0.00000 0.00000 0.00009 0.00009 1.98629 A57 1.93913 0.00000 0.00000 0.00013 0.00013 1.93926 A58 1.89105 0.00001 0.00000 -0.00016 -0.00016 1.89089 A59 1.86756 -0.00000 0.00000 0.00005 0.00005 1.86761 A60 1.89545 -0.00000 0.00000 -0.00011 -0.00011 1.89534 A61 1.88146 -0.00001 0.00000 -0.00000 -0.00000 1.88146 A62 2.17944 0.00002 0.00000 -0.00002 -0.00002 2.17942 A63 1.95904 -0.00001 0.00000 -0.00002 -0.00002 1.95902 A64 2.14453 -0.00002 0.00000 0.00003 0.00003 2.14456 A65 1.91342 -0.00000 0.00000 0.00007 0.00007 1.91349 A66 1.89032 -0.00000 0.00000 0.00004 0.00004 1.89036 A67 1.83586 -0.00000 0.00000 0.00008 0.00008 1.83594 A68 2.19760 -0.00001 0.00000 0.00007 0.00007 2.19767 A69 1.95556 0.00003 0.00000 -0.00018 -0.00018 1.95537 A70 2.12993 -0.00002 0.00000 0.00011 0.00011 2.13004 A71 1.85828 -0.00000 0.00000 -0.00000 -0.00000 1.85828 A72 2.31036 -0.00005 0.00000 -0.01701 -0.01697 2.29340 A73 1.84493 -0.00002 0.00000 0.00026 0.00032 1.84524 A74 0.51322 -0.00004 0.00000 -0.01159 -0.01149 0.50173 A75 2.82012 0.00001 0.00000 0.00193 0.00181 2.82193 A76 2.60702 0.00004 0.00000 0.01292 0.01281 2.61983 D1 3.09007 -0.00000 0.00000 0.00055 0.00055 3.09062 D2 -1.06780 -0.00000 0.00000 0.00050 0.00050 -1.06729 D3 0.97942 0.00000 0.00000 0.00046 0.00046 0.97988 D4 -1.07904 -0.00000 0.00000 0.00049 0.00049 -1.07855 D5 1.04628 0.00000 0.00000 0.00044 0.00044 1.04672 D6 3.09350 0.00000 0.00000 0.00040 0.00040 3.09390 D7 0.96113 -0.00000 0.00000 0.00053 0.00053 0.96165 D8 3.08645 -0.00000 0.00000 0.00048 0.00048 3.08693 D9 -1.14952 0.00000 0.00000 0.00044 0.00044 -1.14909 D10 3.13598 0.00001 0.00000 -0.00059 -0.00059 3.13539 D11 -1.02421 0.00000 0.00000 0.00002 0.00002 -1.02419 D12 0.98448 -0.00000 0.00000 -0.00001 -0.00001 0.98448 D13 1.00900 0.00000 0.00000 -0.00057 -0.00057 1.00842 D14 3.13199 -0.00000 0.00000 0.00003 0.00003 3.13202 D15 -1.14250 -0.00000 0.00000 0.00001 0.00001 -1.14249 D16 -1.01241 0.00000 0.00000 -0.00054 -0.00054 -1.01295 D17 1.11058 -0.00000 0.00000 0.00007 0.00007 1.11066 D18 3.11928 -0.00000 0.00000 0.00004 0.00004 3.11932 D19 2.99333 0.00000 0.00000 0.00026 0.00026 2.99359 D20 -1.11388 0.00000 0.00000 0.00025 0.00025 -1.11363 D21 0.95836 0.00000 0.00000 0.00022 0.00022 0.95858 D22 0.85245 0.00000 0.00000 0.00025 0.00025 0.85271 D23 3.02843 0.00000 0.00000 0.00024 0.00024 3.02867 D24 -1.18251 0.00000 0.00000 0.00020 0.00020 -1.18231 D25 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0.00000 0.00112 0.00112 3.01937 D44 -0.12642 -0.00001 0.00000 0.00131 0.00131 -0.12511 D45 3.10750 0.00002 0.00000 -0.00133 -0.00123 3.10627 D46 -3.03110 0.00002 0.00000 0.01251 0.01241 -3.01870 D47 -0.01673 0.00002 0.00000 -0.00111 -0.00101 -0.01774 D48 0.12785 0.00002 0.00000 0.01273 0.01262 0.14048 D49 0.15194 -0.00001 0.00000 0.00096 0.00096 0.15290 D50 2.33390 0.00000 0.00000 0.00090 0.00090 2.33480 D51 -2.98703 -0.00001 0.00000 0.00080 0.00080 -2.98623 D52 -0.80507 0.00000 0.00000 0.00074 0.00074 -0.80433 D53 2.53988 -0.00001 0.00000 0.00162 0.00162 2.54150 D54 0.24726 -0.00000 0.00000 0.00214 0.00214 0.24940 D55 -0.60459 -0.00001 0.00000 0.00180 0.00180 -0.60279 D56 -2.89721 -0.00000 0.00000 0.00232 0.00232 -2.89489 D57 2.82620 -0.00002 0.00000 -0.04650 -0.04660 2.77960 D58 0.05204 -0.00000 0.00000 -0.00518 -0.00513 0.04691 D59 -0.72142 -0.00002 0.00000 -0.02307 -0.02304 -0.74446 D60 -0.29169 -0.00001 0.00000 0.02368 0.02372 -0.26797 D61 -3.04540 -0.00000 0.00000 -0.00060 -0.00060 -3.04599 D62 1.06507 -0.00000 0.00000 -0.00048 -0.00048 1.06459 D63 -1.00883 0.00000 0.00000 -0.00048 -0.00048 -1.00932 D64 -0.91258 -0.00000 0.00000 -0.00053 -0.00053 -0.91311 D65 -3.08530 0.00000 0.00000 -0.00041 -0.00041 -3.08571 D66 1.12398 0.00000 0.00000 -0.00041 -0.00041 1.12357 D67 1.12488 -0.00000 0.00000 -0.00057 -0.00057 1.12431 D68 -1.04784 -0.00000 0.00000 -0.00045 -0.00045 -1.04829 D69 -3.12174 0.00000 0.00000 -0.00045 -0.00045 -3.12219 D70 -3.07443 -0.00000 0.00000 0.00142 0.00142 -3.07302 D71 1.09949 -0.00000 0.00000 0.00119 0.00119 1.10068 D72 -0.96426 -0.00000 0.00000 0.00122 0.00122 -0.96304 D73 1.08925 -0.00000 0.00000 0.00136 0.00136 1.09060 D74 -1.02002 -0.00000 0.00000 0.00113 0.00113 -1.01888 D75 -3.08377 0.00000 0.00000 0.00116 0.00116 -3.08261 D76 -0.96852 0.00000 0.00000 0.00135 0.00135 -0.96717 D77 -3.07778 -0.00000 0.00000 0.00112 0.00112 -3.07666 D78 1.14165 0.00000 0.00000 0.00115 0.00115 1.14280 D79 -1.86457 -0.00001 0.00000 0.00228 0.00228 -1.86229 D80 1.25734 -0.00000 0.00000 0.00208 0.00208 1.25942 D81 0.28628 -0.00001 0.00000 0.00200 0.00200 0.28829 D82 -2.87499 -0.00000 0.00000 0.00181 0.00181 -2.87318 D83 2.37351 -0.00001 0.00000 0.00219 0.00219 2.37570 D84 -0.78776 -0.00000 0.00000 0.00199 0.00199 -0.78577 D85 -2.94319 0.00000 0.00000 -0.00095 -0.00095 -2.94414 D86 1.34566 0.00001 0.00000 -0.00110 -0.00110 1.34456 D87 1.20253 -0.00001 0.00000 -0.00062 -0.00062 1.20191 D88 -0.79179 -0.00000 0.00000 -0.00078 -0.00078 -0.79257 D89 -0.87316 -0.00000 0.00000 -0.00089 -0.00089 -0.87406 D90 -2.86749 0.00000 0.00000 -0.00105 -0.00105 -2.86854 D91 -2.24229 -0.00001 0.00000 -0.00163 -0.00163 -2.24392 D92 0.91401 -0.00001 0.00000 -0.00148 -0.00148 0.91253 D93 -0.09344 -0.00000 0.00000 -0.00137 -0.00137 -0.09481 D94 3.06287 -0.00001 0.00000 -0.00122 -0.00122 3.06164 D95 1.93319 -0.00001 0.00000 -0.00140 -0.00140 1.93178 D96 -1.19370 -0.00001 0.00000 -0.00126 -0.00126 -1.19495 D97 -3.10706 -0.00000 0.00000 0.00016 0.00016 -3.10690 D98 0.01531 0.00000 0.00000 -0.00003 -0.00003 0.01527 D99 2.87536 0.00002 0.00000 -0.01093 -0.01074 2.86463 D100 3.12733 0.00000 0.00000 -0.00127 -0.00147 3.12586 D101 -0.25217 0.00002 0.00000 -0.01080 -0.01060 -0.26277 D102 -0.00020 -0.00000 0.00000 -0.00114 -0.00133 -0.00154 D103 0.18872 -0.00000 0.00000 0.05986 0.05984 0.24856 D104 -0.32202 -0.00000 0.00000 0.02736 0.02733 -0.29469 D105 -2.73522 0.00002 0.00000 0.02826 0.02851 -2.70672 D106 0.02183 0.00000 0.00000 -0.00153 -0.00154 0.02029 Item Value Threshold Converged? Maximum Force 0.000141 0.002500 YES RMS Force 0.000016 0.001667 YES Maximum Displacement 0.113938 0.010000 NO RMS Displacement 0.032559 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531380 0.000000 3 C 1.531883 2.551175 0.000000 4 C 2.565647 1.546393 3.934266 0.000000 5 N 2.448022 3.820947 1.452825 5.013264 0.000000 6 C 3.889869 2.511216 5.060031 1.530341 6.297312 7 N 3.038880 2.474342 4.420999 1.458730 5.302164 8 C 3.638186 4.888436 2.357799 6.188269 1.279915 9 O 4.778645 3.383231 5.890485 2.438852 7.153769 10 O 4.356715 3.027110 5.392092 2.400933 6.639392 11 N 4.743264 6.117151 3.656346 7.301930 2.323389 12 N 4.348292 5.299687 2.850332 6.754809 2.403473 13 C 16.762803 15.307779 17.503159 14.693617 18.872815 14 C 18.133956 16.663399 18.831360 16.087544 20.218255 15 C 16.179992 14.757025 16.840374 14.250327 18.193986 16 C 18.833640 17.348724 19.604057 16.677341 20.994764 17 N 18.069188 16.584440 18.669766 16.119752 20.079123 18 C 14.830471 13.431911 15.524889 12.902141 16.856371 19 O 19.043279 17.537883 19.805072 16.869653 21.213607 20 O 19.316241 17.855810 20.155059 17.104402 21.518670 21 O 14.629768 13.289544 15.324340 12.770524 16.610549 22 O 13.923104 12.484576 14.647287 11.921735 16.006616 23 H 1.098385 2.165944 2.149551 2.825999 2.664802 24 H 1.094043 2.162362 2.155156 2.771598 2.675674 25 H 2.170896 1.097339 2.814908 2.163629 4.143402 26 H 2.170506 1.100594 2.773886 2.159206 4.119510 27 H 2.158126 2.776134 1.104521 4.200212 2.114488 28 H 2.160656 2.759145 1.108725 4.219659 2.133525 29 H 2.747709 2.155148 4.196618 1.097129 5.094665 30 H 3.908484 3.357715 5.356254 2.038717 6.162059 31 H 3.536398 2.771507 4.721515 2.024928 5.705374 32 H 5.255623 3.849838 6.220825 3.228882 7.519298 33 H 4.657558 6.133692 3.845503 7.158739 2.396605 34 H 5.529918 6.858077 4.338642 8.093677 3.082946 35 H 5.182634 6.130113 3.728779 7.577014 3.187337 36 H 4.007311 4.708180 2.504241 6.221813 2.615458 37 H 16.951966 15.518219 17.765872 14.816628 19.110268 38 H 16.113421 14.635514 16.867294 14.004927 18.253531 39 H 18.792029 17.343628 19.477253 16.782144 20.847315 40 H 16.882839 15.491257 17.531727 14.996651 18.860964 41 H 16.163695 14.727939 16.741358 14.317153 18.114956 42 H 19.028151 17.542773 19.601238 17.102349 21.013926 43 H 17.758818 16.255281 18.369966 15.775781 19.793516 44 H 19.776307 18.309937 20.651180 17.510496 22.016141 45 H 13.086619 11.668988 13.836580 11.088556 15.177165 6 7 8 9 10 6 C 0.000000 7 N 2.486335 0.000000 8 C 7.387545 6.542283 0.000000 9 O 1.212487 2.831480 8.242833 0.000000 10 O 1.356621 3.664397 7.630533 2.252988 0.000000 11 N 8.587819 7.559915 1.401807 9.471155 8.827881 12 N 7.757771 7.247033 1.396722 8.564516 7.902604 13 C 13.197605 15.492369 19.635651 12.766000 12.493500 14 C 14.579789 16.866920 20.955630 14.105991 13.905055 15 C 12.783830 15.165927 18.891441 12.468916 11.962049 16 C 15.161479 17.352112 21.789696 14.602063 14.584494 17 N 14.606628 16.911742 20.761584 14.109005 13.954208 18 C 11.459462 13.852192 17.572709 11.212195 10.589862 19 O 15.344405 17.472859 22.017275 14.703489 14.858410 20 O 15.608699 17.771857 22.348202 15.083604 15.008069 21 O 11.385458 13.792386 17.308244 11.261177 10.415567 22 O 10.443227 12.803138 16.762454 10.103957 9.669914 23 H 4.166432 3.451014 3.813576 5.202739 4.411111 24 H 4.220613 2.677381 3.936455 4.947003 4.944696 25 H 2.641708 3.404915 5.047193 3.630862 2.644960 26 H 2.778525 2.691732 5.096434 3.302102 3.497957 27 H 5.193543 4.518372 2.775532 5.836372 5.676280 28 H 5.124769 5.007112 2.631674 6.030010 5.188647 29 H 2.132807 2.085023 6.276790 3.181343 2.536733 30 H 2.733063 1.019125 7.423514 2.931639 3.870544 31 H 2.592356 1.020538 6.889412 2.539824 3.910611 32 H 1.879579 4.350564 8.476182 2.281480 0.976211 33 H 8.539819 7.281046 1.989995 9.419942 8.858556 34 H 9.357658 8.284357 2.031184 10.181763 9.643973 35 H 8.550209 8.147771 2.034166 9.404840 8.581542 36 H 7.083176 6.833273 2.038574 7.866578 7.172850 37 H 13.338774 15.593405 19.913821 12.926420 12.629890 38 H 12.492343 14.744955 19.039758 11.989750 11.868231 39 H 15.290558 17.612080 21.563107 14.877952 14.549235 40 H 13.557030 15.957076 19.535443 13.306614 12.672112 41 H 12.845149 15.247028 18.765154 12.512472 12.038101 42 H 15.589655 17.893694 21.676148 15.084915 14.939588 43 H 14.252612 16.503020 20.496889 13.683836 13.682491 44 H 16.015405 18.110926 22.876179 15.438076 15.479541 45 H 9.630017 12.002430 15.945654 9.352335 8.811785 11 12 13 14 15 11 N 0.000000 12 N 2.323659 0.000000 13 C 20.919497 19.445539 0.000000 14 C 22.257042 20.713807 1.546234 0.000000 15 C 20.159247 18.646576 1.536594 2.548648 0.000000 16 C 23.096787 21.604480 2.507799 1.530982 3.882776 17 N 22.088327 20.432860 2.469650 1.458109 2.981324 18 C 18.819581 17.377164 2.553300 3.913317 1.511177 19 O 23.345849 21.820099 3.378806 2.435842 4.755956 20 O 23.627219 22.227536 3.015268 2.397508 4.367008 21 O 18.512166 17.135699 3.568342 4.878123 2.428391 22 O 18.037407 16.588485 2.894340 4.317659 2.382791 23 H 4.734498 4.660164 16.855636 18.265162 16.237009 24 H 4.891618 4.815771 17.344551 18.714535 16.838856 25 H 6.311738 5.267672 14.742070 16.097730 14.103550 26 H 6.395126 5.342266 15.313220 16.617107 14.801867 27 H 4.108747 2.960648 17.525333 18.808599 16.900867 28 H 3.955001 2.723503 17.005176 18.324730 16.264388 29 H 7.273923 6.959839 14.856897 16.293486 14.378739 30 H 8.373868 8.190333 15.286987 16.680570 15.029604 31 H 7.978998 7.466965 15.287449 16.616157 15.008107 32 H 9.708805 8.658113 11.552328 12.953637 11.044323 33 H 1.014521 3.193147 21.145279 22.510051 20.431441 34 H 1.015907 2.512675 21.649285 22.960897 20.886078 35 H 2.459796 1.013683 19.931088 21.193751 19.071418 36 H 3.219643 1.011744 18.500450 19.753244 17.698225 37 H 21.172419 19.793161 1.095571 2.167646 2.176015 38 H 20.341980 18.860663 1.096338 2.165828 2.166230 39 H 22.846020 21.312537 2.157800 1.096992 2.749945 40 H 20.778391 19.285764 2.183564 2.831937 1.093708 41 H 20.054761 18.445396 2.150212 2.727602 1.096395 42 H 23.006840 21.316789 3.351314 2.040145 3.833024 43 H 21.840455 20.176466 2.791805 2.025473 3.509924 44 H 24.158775 22.784662 3.840719 3.228656 5.265682 45 H 17.202896 15.808872 3.794696 5.259348 3.206257 16 17 18 19 20 16 C 0.000000 17 N 2.488245 0.000000 18 C 5.060812 4.352169 0.000000 19 O 1.211687 2.827575 5.879104 0.000000 20 O 1.354363 3.663909 5.414534 2.254778 0.000000 21 O 6.034344 5.395724 1.210962 6.943970 6.213542 22 O 5.255512 4.605560 1.360608 5.850540 5.747932 23 H 18.985172 18.268298 14.843380 19.258168 19.404963 24 H 19.344995 18.668160 15.498666 19.512981 19.816276 25 H 16.859664 16.001893 12.768702 17.097767 17.375289 26 H 17.280054 16.460775 13.537051 17.399345 17.855190 27 H 19.558062 18.580211 15.636673 19.695858 20.167939 28 H 19.166080 18.141062 14.950910 19.407444 19.728383 29 H 16.900632 16.403287 12.980598 17.161359 17.254953 30 H 17.100865 16.804062 13.708336 17.228647 17.457682 31 H 17.071276 16.600502 13.749738 17.126834 17.548321 32 H 13.627065 12.994386 9.691993 13.890663 14.070460 33 H 23.303904 22.394598 19.068048 23.552458 23.794245 34 H 23.806600 22.744571 19.571704 24.027928 24.373827 35 H 22.133992 20.902716 17.802347 22.383491 22.754918 36 H 20.652693 19.452173 16.446644 20.862747 21.295027 37 H 2.669527 3.405362 2.836805 3.668883 2.657383 38 H 2.765962 2.710884 2.770898 3.293504 3.464294 39 H 2.134424 2.085638 4.185051 3.178211 2.538356 40 H 4.195892 3.403410 2.108710 5.214163 4.469186 41 H 4.168851 2.577254 2.131291 4.865179 4.919478 42 H 2.766612 1.018736 5.268948 2.974573 3.896918 43 H 2.573845 1.020545 4.693405 2.505282 3.892119 44 H 1.880836 4.354426 6.248378 2.290405 0.976395 45 H 6.159391 5.577617 1.876930 6.759370 6.561295 21 22 23 24 25 21 O 0.000000 22 O 2.250773 0.000000 23 H 14.559051 14.000620 0.000000 24 H 15.338970 14.541737 1.757961 0.000000 25 H 12.577221 11.883567 2.505383 3.072669 0.000000 26 H 13.485795 12.529777 3.077757 2.539572 1.762185 27 H 15.516834 14.704251 3.059028 2.500383 3.149897 28 H 14.710312 14.132897 2.506481 3.064613 2.568845 29 H 12.755384 12.071993 2.559756 3.022677 2.520154 30 H 13.646746 12.656105 4.131958 3.522815 4.176463 31 H 13.776291 12.642760 4.166629 3.164491 3.694626 32 H 9.569787 8.738289 5.369985 5.824855 3.435212 33 H 18.756290 18.266323 4.563118 4.629051 6.454892 34 H 19.291635 18.775757 5.639347 5.614872 7.074117 35 H 17.515171 17.071352 5.355997 5.706936 5.986631 36 H 16.227617 15.653045 4.413566 4.622185 4.559286 37 H 3.623299 3.256109 16.992208 17.511861 14.974694 38 H 3.917261 2.560990 16.256900 16.655884 14.118485 39 H 4.950928 4.880903 18.878116 19.406597 16.736834 40 H 2.544082 3.285883 16.889074 17.572740 14.799775 41 H 3.061444 2.707623 16.275954 16.841346 14.055589 42 H 6.249604 5.605757 19.238423 19.632748 16.953013 43 H 5.833150 4.650591 18.007741 18.316146 15.722760 44 H 7.068731 6.457243 19.883117 20.233013 17.876983 45 H 2.269191 0.975720 13.126389 13.715332 11.057550 26 27 28 29 30 26 H 0.000000 27 H 2.542513 0.000000 28 H 3.059901 1.768089 0.000000 29 H 3.054071 4.710433 4.413848 0.000000 30 H 3.654131 5.518363 5.917390 2.328508 0.000000 31 H 2.573381 4.580024 5.311170 2.917258 1.618261 32 H 4.139954 6.412741 5.971053 3.455086 4.475732 33 H 6.479343 4.368840 4.334667 7.063172 8.023756 34 H 7.012650 4.583358 4.647150 8.147054 9.128283 35 H 6.239923 3.940165 3.433343 7.702935 9.071432 36 H 4.689022 2.513960 2.118035 6.500130 7.797454 37 H 15.582224 17.837394 17.291789 14.917346 15.323427 38 H 14.591001 16.844409 16.413740 14.224194 14.539782 39 H 17.341748 19.495227 18.932338 16.939181 17.425826 40 H 15.584887 17.637020 16.919145 15.069491 15.816746 41 H 14.709667 16.748358 16.142235 14.509772 15.176806 42 H 17.401235 19.495576 19.060932 17.397461 17.796577 43 H 16.079098 18.232747 17.885789 16.112990 16.393369 44 H 18.289504 20.644475 20.266538 17.677798 17.763197 45 H 11.766064 13.936710 13.321423 11.195415 11.850224 31 32 33 34 35 31 H 0.000000 32 H 4.437979 0.000000 33 H 7.765116 9.776098 0.000000 34 H 8.621704 10.500115 1.674927 0.000000 35 H 8.409945 9.328777 3.448664 2.521482 0.000000 36 H 6.994683 7.873601 4.001138 3.507912 1.680110 37 H 15.436308 11.707190 21.354183 21.935244 20.286283 38 H 14.492184 10.911335 20.555727 21.057010 19.386108 39 H 17.403706 13.613359 23.109371 23.562702 21.755841 40 H 15.845309 11.779617 21.058325 21.518443 19.670708 41 H 15.040250 11.112427 20.372976 20.743465 18.859369 42 H 17.567909 13.980220 23.330570 23.649658 21.774860 43 H 16.142038 12.712482 22.135078 22.480047 20.684399 44 H 17.864857 14.541830 24.300600 24.904414 23.341720 45 H 11.890047 7.896780 17.414722 17.961036 16.288902 36 37 38 39 40 36 H 0.000000 37 H 18.868977 0.000000 38 H 17.913651 1.764705 0.000000 39 H 20.355508 2.505370 3.059551 0.000000 40 H 18.345609 2.518751 3.080948 2.586764 0.000000 41 H 17.478193 3.065032 2.513190 3.020368 1.769578 42 H 20.330388 4.177044 3.679710 2.311973 4.057432 43 H 19.194352 3.727664 2.625288 2.913887 4.145829 44 H 21.857555 3.457828 4.107486 3.457167 5.428265 45 H 14.888277 4.003450 3.470725 5.774955 3.974765 41 42 43 44 45 41 H 0.000000 42 H 3.404470 0.000000 43 H 3.082148 1.619947 0.000000 44 H 5.792756 4.514929 4.419485 0.000000 45 H 3.558775 6.574418 5.614654 7.248166 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.887349 0.586140 -0.290453 2 6 0 6.418380 0.704179 0.125866 3 6 0 8.635393 -0.508162 0.477400 4 6 0 5.678208 1.854821 -0.594896 5 7 0 10.017055 -0.576699 0.033537 6 6 0 4.181924 1.769728 -0.285320 7 7 0 6.251582 3.146575 -0.233638 8 6 0 10.732503 -1.581075 0.376387 9 8 0 3.579628 2.514531 0.458072 10 8 0 3.579692 0.735997 -0.924959 11 7 0 12.018068 -1.741612 -0.158975 12 7 0 10.398129 -2.604685 1.265909 13 6 0 -8.851766 -0.303397 -0.242275 14 6 0 -10.195958 -0.520456 0.490441 15 6 0 -8.137723 -1.635994 -0.516959 16 6 0 -10.923064 0.821112 0.614612 17 7 0 -9.977294 -1.162944 1.780974 18 6 0 -6.773665 -1.478377 -1.147957 19 8 0 -11.037799 1.454492 1.641185 20 8 0 -11.415453 1.249174 -0.572240 21 8 0 -6.384513 -2.039350 -2.148106 22 8 0 -5.982310 -0.622657 -0.445993 23 1 0 7.953178 0.365306 -1.364394 24 1 0 8.393842 1.543566 -0.136410 25 1 0 5.889226 -0.235399 -0.077461 26 1 0 6.346624 0.876986 1.210437 27 1 0 8.580857 -0.285700 1.557911 28 1 0 8.103469 -1.470546 0.335461 29 1 0 5.797977 1.710822 -1.675920 30 1 0 5.841921 3.874758 -0.817201 31 1 0 5.956209 3.372220 0.716801 32 1 0 2.645858 0.746470 -0.640649 33 1 0 12.280222 -0.911703 -0.680299 34 1 0 12.718915 -1.972688 0.539226 35 1 0 10.779134 -3.510783 1.018170 36 1 0 9.415444 -2.656402 1.501026 37 1 0 -9.037504 0.230843 -1.180553 38 1 0 -8.210408 0.336870 0.374714 39 1 0 -10.820974 -1.177970 -0.126344 40 1 0 -8.728251 -2.268846 -1.185518 41 1 0 -8.023360 -2.168637 0.434510 42 1 0 -10.869282 -1.468419 2.166803 43 1 0 -9.629981 -0.460049 2.434293 44 1 0 -11.829274 2.117267 -0.403382 45 1 0 -5.130069 -0.601014 -0.920594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4635427 0.0213441 0.0208717 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1475.9068035327 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14276597 A.U. after 10 cycles Convg = 0.4689D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000146404 RMS 0.000019122 Step number 49 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 1.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00019 0.00070 0.00134 0.00187 Eigenvalues --- 0.00228 0.00237 0.00242 0.00309 0.00354 Eigenvalues --- 0.00383 0.00574 0.00655 0.01279 0.01705 Eigenvalues --- 0.02049 0.02840 0.02886 0.02982 0.03035 Eigenvalues --- 0.03258 0.03421 0.03544 0.03626 0.03638 Eigenvalues --- 0.03734 0.03849 0.03997 0.04143 0.04320 Eigenvalues --- 0.04600 0.04615 0.04637 0.04685 0.04742 Eigenvalues --- 0.04770 0.04842 0.05047 0.05335 0.05444 Eigenvalues --- 0.05756 0.05994 0.06119 0.06586 0.06636 Eigenvalues --- 0.07171 0.08091 0.08301 0.08338 0.09791 Eigenvalues --- 0.11464 0.12038 0.12213 0.12269 0.13145 Eigenvalues --- 0.13390 0.14170 0.15660 0.15747 0.15863 Eigenvalues --- 0.15939 0.16016 0.16021 0.16054 0.16105 Eigenvalues --- 0.16138 0.16517 0.16869 0.17408 0.17818 Eigenvalues --- 0.19365 0.19557 0.21670 0.21931 0.22158 Eigenvalues --- 0.22249 0.23164 0.24297 0.24774 0.24953 Eigenvalues --- 0.25008 0.25366 0.25651 0.26541 0.27244 Eigenvalues --- 0.27362 0.27442 0.27594 0.27857 0.28124 Eigenvalues --- 0.29772 0.33717 0.34244 0.34277 0.34305 Eigenvalues --- 0.34315 0.34369 0.34392 0.34402 0.34424 Eigenvalues --- 0.34443 0.34464 0.34507 0.34806 0.35703 Eigenvalues --- 0.36649 0.37632 0.37985 0.43990 0.43997 Eigenvalues --- 0.44014 0.44215 0.46470 0.46788 0.52522 Eigenvalues --- 0.58543 0.60915 0.61163 0.61697 0.63315 Eigenvalues --- 0.67458 0.75062 0.76806 0.78543 0.89052 Eigenvalues --- 0.91309 0.93915 0.94560 1.004111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.431 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02698750 RMS(Int)= 0.00005622 Iteration 2 RMS(Cart)= 0.00017190 RMS(Int)= 0.00002595 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002595 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89389 -0.00000 0.00000 -0.00004 -0.00004 2.89384 R2 2.89484 0.00001 0.00000 -0.00003 -0.00003 2.89480 R3 2.07565 0.00000 0.00000 -0.00000 -0.00000 2.07565 R4 2.06744 0.00000 0.00000 0.00001 0.00001 2.06745 R5 2.92226 0.00002 0.00000 0.00001 0.00001 2.92227 R6 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 R7 2.07982 -0.00001 0.00000 0.00001 0.00001 2.07983 R8 2.74544 -0.00003 0.00000 0.00002 0.00002 2.74547 R9 2.08724 -0.00001 0.00000 0.00006 0.00006 2.08730 R10 2.09519 0.00001 0.00000 0.00001 0.00001 2.09520 R11 2.89193 -0.00004 0.00000 -0.00006 -0.00006 2.89187 R12 2.75660 0.00001 0.00000 0.00001 0.00001 2.75661 R13 2.07327 -0.00001 0.00000 0.00001 0.00001 2.07328 R14 2.41869 0.00002 0.00000 0.00002 0.00002 2.41871 R15 2.29127 -0.00002 0.00000 -0.00001 -0.00001 2.29126 R16 2.56364 0.00005 0.00000 0.00001 0.00001 2.56365 R17 1.92587 0.00000 0.00000 0.00001 0.00001 1.92588 R18 1.92854 0.00000 0.00000 0.00001 0.00001 1.92855 R19 2.64903 -0.00004 0.00000 -0.00004 -0.00004 2.64899 R20 2.63942 -0.00006 0.00000 -0.00004 -0.00004 2.63938 R21 1.84477 -0.00003 0.00000 -0.00002 -0.00004 1.84473 R22 16.65186 -0.00000 0.00000 0.06082 0.06084 16.71270 R23 1.91717 -0.00003 0.00000 -0.00002 -0.00002 1.91714 R24 1.91979 -0.00003 0.00000 -0.00003 -0.00003 1.91976 R25 1.91558 -0.00001 0.00000 0.00001 0.00001 1.91559 R26 1.91192 -0.00001 0.00000 0.00002 0.00002 1.91193 R27 2.92196 -0.00000 0.00000 0.00005 0.00005 2.92201 R28 2.90374 -0.00000 0.00000 -0.00004 -0.00004 2.90370 R29 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 R30 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R31 2.89314 -0.00003 0.00000 -0.00012 -0.00012 2.89302 R32 2.75543 0.00001 0.00000 0.00002 0.00002 2.75545 R33 2.07302 0.00000 0.00000 -0.00002 -0.00002 2.07300 R34 2.85571 0.00000 0.00000 0.00002 0.00002 2.85573 R35 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 R36 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 R37 2.28976 -0.00003 0.00000 -0.00002 -0.00002 2.28974 R38 2.55938 0.00015 0.00000 0.00013 0.00013 2.55950 R39 1.92513 0.00000 0.00000 0.00001 0.00001 1.92514 R40 1.92855 -0.00000 0.00000 0.00001 0.00001 1.92856 R41 2.28839 0.00001 0.00000 -0.00002 -0.00002 2.28837 R42 2.57118 -0.00009 0.00000 0.00006 0.00006 2.57123 R43 1.84512 -0.00005 0.00000 -0.00002 -0.00002 1.84510 R44 16.51297 0.00002 0.00000 0.06848 0.06846 16.58143 R45 1.84384 -0.00002 0.00000 -0.00003 -0.00000 1.84384 A1 1.96840 0.00000 0.00000 -0.00004 -0.00004 1.96836 A2 1.91643 0.00000 0.00000 0.00004 0.00004 1.91648 A3 1.91596 -0.00000 0.00000 0.00004 0.00004 1.91601 A4 1.89358 -0.00000 0.00000 -0.00002 -0.00002 1.89355 A5 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A6 1.86071 0.00000 0.00000 -0.00002 -0.00002 1.86069 A7 1.97119 -0.00001 0.00000 0.00005 0.00005 1.97124 A8 1.92430 -0.00000 0.00000 0.00002 0.00002 1.92433 A9 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A10 1.89646 0.00001 0.00000 -0.00006 -0.00006 1.89640 A11 1.88733 -0.00000 0.00000 -0.00002 -0.00002 1.88731 A12 1.86042 0.00000 0.00000 -0.00001 -0.00001 1.86041 A13 1.92299 0.00000 0.00000 0.00007 0.00007 1.92306 A14 1.89902 0.00000 0.00000 -0.00000 -0.00000 1.89902 A15 1.89823 -0.00001 0.00000 -0.00000 -0.00000 1.89823 A16 1.93407 -0.00001 0.00000 0.00025 0.00025 1.93432 A17 1.95649 0.00001 0.00000 -0.00027 -0.00027 1.95622 A18 1.85082 0.00000 0.00000 -0.00005 -0.00005 1.85077 A19 1.90957 -0.00000 0.00000 -0.00005 -0.00005 1.90952 A20 1.93408 -0.00001 0.00000 -0.00000 -0.00000 1.93407 A21 1.88529 0.00000 0.00000 -0.00003 -0.00003 1.88527 A22 1.96433 0.00001 0.00000 0.00007 0.00007 1.96440 A23 1.87419 -0.00000 0.00000 0.00004 0.00004 1.87423 A24 1.89371 0.00000 0.00000 -0.00003 -0.00003 1.89368 A25 2.07920 0.00004 0.00000 -0.00038 -0.00038 2.07882 A26 2.18409 0.00002 0.00000 0.00004 0.00004 2.18413 A27 1.96171 0.00000 0.00000 -0.00006 -0.00006 1.96164 A28 2.13724 -0.00002 0.00000 0.00002 0.00002 2.13727 A29 1.91019 0.00000 0.00000 -0.00002 -0.00002 1.91017 A30 1.88880 0.00000 0.00000 0.00006 0.00006 1.88886 A31 1.83274 0.00000 0.00000 -0.00003 -0.00003 1.83271 A32 2.09462 -0.00001 0.00000 0.00002 0.00002 2.09464 A33 2.22922 0.00002 0.00000 -0.00020 -0.00020 2.22902 A34 1.95934 -0.00001 0.00000 0.00019 0.00019 1.95953 A35 1.85371 -0.00004 0.00000 0.00021 0.00028 1.85399 A36 2.15815 -0.00005 0.00000 -0.00698 -0.00703 2.15112 A37 0.33615 -0.00001 0.00000 -0.00213 -0.00206 0.33409 A38 1.91722 -0.00000 0.00000 0.00005 0.00005 1.91728 A39 1.97822 0.00001 0.00000 0.00010 0.00010 1.97832 A40 1.94010 0.00001 0.00000 0.00009 0.00009 1.94019 A41 1.99266 -0.00000 0.00000 -0.00002 -0.00002 1.99263 A42 2.00202 0.00000 0.00000 -0.00016 -0.00016 2.00186 A43 1.95646 -0.00000 0.00000 -0.00015 -0.00015 1.95631 A44 1.94651 -0.00001 0.00000 0.00006 0.00006 1.94657 A45 1.90383 -0.00000 0.00000 -0.00002 -0.00002 1.90381 A46 1.90060 0.00001 0.00000 -0.00000 -0.00000 1.90060 A47 1.92686 0.00001 0.00000 0.00002 0.00002 1.92688 A48 1.91265 -0.00000 0.00000 -0.00002 -0.00002 1.91263 A49 1.87169 -0.00000 0.00000 -0.00005 -0.00005 1.87164 A50 1.90529 0.00002 0.00000 -0.00007 -0.00007 1.90522 A51 1.92933 0.00000 0.00000 -0.00006 -0.00006 1.92927 A52 1.88916 -0.00001 0.00000 0.00003 0.00003 1.88919 A53 1.96660 -0.00001 0.00000 0.00004 0.00004 1.96664 A54 1.87573 -0.00000 0.00000 0.00007 0.00007 1.87580 A55 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A56 1.98629 0.00000 0.00000 0.00006 0.00006 1.98635 A57 1.93926 0.00000 0.00000 0.00010 0.00010 1.93936 A58 1.89089 0.00001 0.00000 -0.00003 -0.00003 1.89086 A59 1.86761 0.00000 0.00000 0.00003 0.00003 1.86764 A60 1.89534 -0.00001 0.00000 -0.00007 -0.00007 1.89528 A61 1.88146 -0.00001 0.00000 -0.00011 -0.00011 1.88135 A62 2.17942 0.00002 0.00000 0.00005 0.00005 2.17947 A63 1.95902 -0.00000 0.00000 -0.00003 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0.00065 0.00065 3.02002 D44 -0.12511 -0.00001 0.00000 0.00072 0.00072 -0.12438 D45 3.10627 0.00002 0.00000 -0.00014 -0.00007 3.10621 D46 -3.01870 0.00002 0.00000 0.01104 0.01096 -3.00774 D47 -0.01774 0.00002 0.00000 -0.00005 0.00002 -0.01772 D48 0.14048 0.00002 0.00000 0.01112 0.01105 0.15152 D49 0.15290 -0.00002 0.00000 0.00043 0.00043 0.15334 D50 2.33480 -0.00000 0.00000 0.00067 0.00067 2.33546 D51 -2.98623 -0.00001 0.00000 0.00037 0.00037 -2.98586 D52 -0.80433 -0.00000 0.00000 0.00060 0.00060 -0.80373 D53 2.54150 -0.00001 0.00000 0.00093 0.00093 2.54243 D54 0.24940 -0.00001 0.00000 0.00134 0.00134 0.25073 D55 -0.60279 -0.00001 0.00000 0.00100 0.00100 -0.60179 D56 -2.89489 -0.00001 0.00000 0.00141 0.00141 -2.89349 D57 2.77960 -0.00002 0.00000 -0.03805 -0.03812 2.74148 D58 0.04691 0.00000 0.00000 -0.00304 -0.00301 0.04390 D59 -0.74446 -0.00003 0.00000 -0.02623 -0.02621 -0.77067 D60 -0.26797 -0.00001 0.00000 0.01304 0.01306 -0.25491 D61 -3.04599 -0.00000 0.00000 -0.00049 -0.00049 -3.04648 D62 1.06459 0.00000 0.00000 -0.00044 -0.00044 1.06415 D63 -1.00932 -0.00000 0.00000 -0.00043 -0.00043 -1.00974 D64 -0.91311 -0.00000 0.00000 -0.00043 -0.00043 -0.91354 D65 -3.08571 0.00000 0.00000 -0.00038 -0.00038 -3.08609 D66 1.12357 0.00000 0.00000 -0.00037 -0.00037 1.12320 D67 1.12431 -0.00000 0.00000 -0.00050 -0.00050 1.12382 D68 -1.04829 0.00000 0.00000 -0.00045 -0.00045 -1.04874 D69 -3.12219 0.00000 0.00000 -0.00044 -0.00044 -3.12263 D70 -3.07302 -0.00000 0.00000 0.00069 0.00069 -3.07233 D71 1.10068 -0.00001 0.00000 0.00053 0.00053 1.10121 D72 -0.96304 -0.00000 0.00000 0.00062 0.00062 -0.96242 D73 1.09060 0.00000 0.00000 0.00065 0.00065 1.09126 D74 -1.01888 -0.00000 0.00000 0.00050 0.00050 -1.01839 D75 -3.08261 0.00000 0.00000 0.00059 0.00059 -3.08202 D76 -0.96717 0.00000 0.00000 0.00071 0.00071 -0.96646 D77 -3.07666 -0.00000 0.00000 0.00055 0.00055 -3.07611 D78 1.14280 0.00000 0.00000 0.00064 0.00064 1.14344 D79 -1.86229 -0.00002 0.00000 0.00099 0.00099 -1.86131 D80 1.25942 -0.00001 0.00000 0.00092 0.00092 1.26034 D81 0.28829 -0.00001 0.00000 0.00088 0.00088 0.28917 D82 -2.87318 -0.00000 0.00000 0.00081 0.00081 -2.87237 D83 2.37570 -0.00001 0.00000 0.00096 0.00096 2.37666 D84 -0.78577 -0.00001 0.00000 0.00089 0.00089 -0.78488 D85 -2.94414 0.00000 0.00000 -0.00079 -0.00079 -2.94493 D86 1.34456 0.00001 0.00000 -0.00083 -0.00083 1.34373 D87 1.20191 -0.00001 0.00000 -0.00067 -0.00067 1.20123 D88 -0.79257 -0.00000 0.00000 -0.00071 -0.00071 -0.79329 D89 -0.87406 -0.00000 0.00000 -0.00079 -0.00079 -0.87485 D90 -2.86854 0.00000 0.00000 -0.00083 -0.00083 -2.86937 D91 -2.24392 -0.00001 0.00000 -0.00224 -0.00224 -2.24616 D92 0.91253 -0.00002 0.00000 -0.00237 -0.00237 0.91016 D93 -0.09481 -0.00001 0.00000 -0.00205 -0.00205 -0.09686 D94 3.06164 -0.00001 0.00000 -0.00218 -0.00218 3.05946 D95 1.93178 -0.00002 0.00000 -0.00219 -0.00219 1.92959 D96 -1.19495 -0.00002 0.00000 -0.00233 -0.00233 -1.19728 D97 -3.10690 -0.00001 0.00000 0.00007 0.00007 -3.10683 D98 0.01527 0.00000 0.00000 0.00000 0.00000 0.01528 D99 2.86463 0.00003 0.00000 -0.00774 -0.00761 2.85702 D100 3.12586 0.00002 0.00000 -0.00056 -0.00069 3.12518 D101 -0.26277 0.00002 0.00000 -0.00787 -0.00774 -0.27051 D102 -0.00154 0.00001 0.00000 -0.00069 -0.00081 -0.00235 D103 0.24856 -0.00001 0.00000 0.04157 0.04155 0.29011 D104 -0.29469 -0.00001 0.00000 0.01526 0.01525 -0.27945 D105 -2.70672 0.00001 0.00000 0.02369 0.02384 -2.68287 D106 0.02029 0.00000 0.00000 -0.00083 -0.00084 0.01945 Item Value Threshold Converged? Maximum Force 0.000146 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.093216 0.010000 NO RMS Displacement 0.026961 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531357 0.000000 3 C 1.531865 2.551109 0.000000 4 C 2.565675 1.546396 3.934253 0.000000 5 N 2.448073 3.820941 1.452838 5.013351 0.000000 6 C 3.889847 2.511148 5.059899 1.530309 6.297291 7 N 3.038678 2.474348 4.420971 1.458738 5.302162 8 C 3.638546 4.888524 2.357559 6.188637 1.279928 9 O 4.778635 3.383309 5.890487 2.438844 7.153819 10 O 4.356590 3.026742 5.391620 2.400859 6.639127 11 N 4.744005 6.117603 3.656214 7.302866 2.323393 12 N 4.348189 5.299169 2.849597 6.754563 2.403346 13 C 16.811084 15.356694 17.559125 14.732639 18.927396 14 C 18.184964 16.715085 18.890013 16.129641 20.275508 15 C 16.216678 14.793564 16.885489 14.276097 18.238188 16 C 18.893102 17.409388 19.670491 16.729267 21.059502 17 N 18.122312 16.637585 18.731019 16.162783 20.139415 18 C 14.862399 13.463278 15.565457 12.922174 16.896280 19 O 19.110172 17.605878 19.878813 16.929084 21.285762 20 O 19.373285 17.914537 20.218667 17.154925 21.580258 21 O 14.648806 13.307715 15.352110 12.777352 16.637888 22 O 13.966972 12.527904 14.699856 11.953223 16.058476 23 H 1.098384 2.165955 2.149517 2.825950 2.664770 24 H 1.094048 2.162377 2.155142 2.771805 2.675787 25 H 2.170890 1.097339 2.814732 2.163588 4.143270 26 H 2.170494 1.100597 2.773941 2.159199 4.119605 27 H 2.158131 2.775982 1.104551 4.200218 2.114700 28 H 2.160644 2.759142 1.108733 4.219583 2.133355 29 H 2.747900 2.155133 4.196644 1.097133 5.094859 30 H 3.908521 3.357741 5.356385 2.038711 6.162322 31 H 3.535822 2.771358 4.721120 2.024979 5.704921 32 H 5.255521 3.849571 6.220357 3.228924 7.519012 33 H 4.658315 6.134269 3.845591 7.159747 2.396686 34 H 5.530017 6.857902 4.338481 8.093697 3.083152 35 H 5.183820 6.130865 3.728536 7.578422 3.187399 36 H 4.007039 4.707508 2.503376 6.221372 2.615219 37 H 16.998743 15.566107 17.819910 14.855141 19.162618 38 H 16.169581 14.692302 16.931009 14.051797 18.315890 39 H 18.836169 17.388529 19.529113 16.817504 20.897696 40 H 16.911588 15.520005 17.568905 15.014845 18.897132 41 H 16.202352 14.765898 16.788832 14.343948 18.161876 42 H 19.081232 17.595845 19.662461 17.145460 21.074224 43 H 17.818776 16.315258 18.437911 15.825724 19.860524 44 H 19.838547 18.374055 20.719606 17.566913 22.082450 45 H 13.125840 11.707259 13.884617 11.114560 15.224746 6 7 8 9 10 6 C 0.000000 7 N 2.486374 0.000000 8 C 7.387795 6.541797 0.000000 9 O 1.212484 2.831537 8.242624 0.000000 10 O 1.356627 3.664444 7.631225 2.253006 0.000000 11 N 8.588598 7.560051 1.401787 9.471439 8.829114 12 N 7.757430 7.245299 1.396701 8.563257 7.903351 13 C 13.237225 15.526457 19.696097 12.803760 12.535991 14 C 14.622378 16.905270 21.018482 14.147800 13.949032 15 C 12.809188 15.186668 18.942356 12.491597 11.990419 16 C 15.214572 17.400578 21.859344 14.655113 14.638689 17 N 14.649142 16.951605 20.827554 14.150575 13.997247 18 C 11.478684 13.865989 17.619775 11.227219 10.613746 19 O 15.404767 17.529341 22.093908 14.764136 14.919178 20 O 15.661124 17.818673 22.414661 15.136228 15.062063 21 O 11.391240 13.793021 17.343279 11.262666 10.426156 22 O 10.473859 12.827219 16.821177 10.129143 9.706511 23 H 4.166536 3.450519 3.815272 5.202782 4.411332 24 H 4.220649 2.677292 3.935950 4.946944 4.944727 25 H 2.641736 3.404913 5.047856 3.631113 2.644521 26 H 2.778234 2.691937 5.095604 3.302030 3.497235 27 H 5.193239 4.518607 2.773520 5.836252 5.675460 28 H 5.124675 5.007070 2.632605 6.030157 5.188086 29 H 2.132811 2.085010 6.278031 3.181296 2.536810 30 H 2.732920 1.019129 7.423516 2.931292 3.870610 31 H 2.592632 1.020543 6.887871 2.540271 3.910817 32 H 1.879755 4.350796 8.476684 2.281767 0.976188 33 H 8.540670 7.281676 1.990004 9.420577 8.859496 34 H 9.357586 8.283183 2.031221 10.181002 9.644668 35 H 8.551512 8.147468 2.034137 9.404980 8.584215 36 H 7.082641 6.831559 2.038460 7.865266 7.173222 37 H 13.378650 15.626632 19.971935 12.964622 12.673217 38 H 12.539786 14.786526 19.107639 12.034964 11.918849 39 H 15.326539 17.643923 21.619364 14.913467 14.586410 40 H 13.575048 15.970698 19.578565 13.322604 12.692653 41 H 12.870682 15.269290 18.818866 12.535191 12.065887 42 H 15.632163 17.934253 21.742068 15.126994 14.981917 43 H 14.301966 16.549825 20.569192 13.732237 13.732236 44 H 16.073957 18.163908 22.946949 15.497217 15.539377 45 H 9.654708 12.020035 16.000434 9.370122 8.843981 11 12 13 14 15 11 N 0.000000 12 N 2.323772 0.000000 13 C 20.978895 19.513059 0.000000 14 C 22.318714 20.783626 1.546263 0.000000 15 C 20.209437 18.705273 1.536573 2.548704 0.000000 16 C 23.165067 21.680461 2.507705 1.530921 3.882729 17 N 22.153326 20.505718 2.469633 1.458121 2.981091 18 C 18.866234 17.432140 2.553343 3.913382 1.511189 19 O 23.421155 21.902526 3.378324 2.435812 4.755510 20 O 23.692140 22.300439 3.015692 2.397482 4.367487 21 O 18.547026 17.179067 3.569047 4.878769 2.428394 22 O 18.095715 16.654651 2.893250 4.316794 2.382806 23 H 4.736560 4.662308 16.901058 18.312637 16.271101 24 H 4.891731 4.814102 17.389011 18.762423 16.871518 25 H 6.312598 5.268496 14.795168 16.152712 14.144585 26 H 6.394644 5.339973 15.365305 16.672725 14.841373 27 H 4.107190 2.956373 17.583619 18.870295 16.948076 28 H 3.955499 2.725459 17.065110 18.386665 16.313865 29 H 7.275840 6.961017 14.891848 16.330859 14.400714 30 H 8.374626 8.189147 15.313614 16.711651 15.042649 31 H 7.977979 7.463721 15.324337 16.657974 15.031312 32 H 9.709820 8.658559 11.595569 12.998261 11.072562 33 H 1.014509 3.193207 21.199657 22.566905 20.476208 34 H 1.015893 2.512719 21.711078 23.025340 20.939035 35 H 2.459679 1.013687 20.002576 21.266990 19.134678 36 H 3.219537 1.011752 18.569279 19.824310 17.758032 37 H 21.229346 19.858344 1.095571 2.167658 2.176013 38 H 20.408858 18.935124 1.096334 2.165847 2.166194 39 H 22.901016 21.376197 2.157837 1.096983 2.750236 40 H 20.820700 19.337095 2.183619 2.832330 1.093710 41 H 20.107912 18.506854 2.150173 2.727358 1.096396 42 H 23.071754 21.389611 3.351385 2.040168 3.833214 43 H 21.911806 20.255165 2.791400 2.025511 3.509019 44 H 24.227948 22.861456 3.840935 3.228598 5.265982 45 H 17.257542 15.871138 3.794195 5.258871 3.206432 16 17 18 19 20 16 C 0.000000 17 N 2.488233 0.000000 18 C 5.060777 4.351736 0.000000 19 O 1.211678 2.827736 5.878353 0.000000 20 O 1.354430 3.663839 5.415416 2.254818 0.000000 21 O 6.035304 5.395282 1.210953 6.944107 6.215826 22 O 5.253891 4.605001 1.360637 5.848104 5.746958 23 H 19.040944 18.317687 14.873599 19.321174 19.458420 24 H 19.401600 18.718473 15.525810 19.577358 19.870337 25 H 16.923267 16.057919 12.805575 17.168237 17.437135 26 H 17.344765 16.518131 13.570422 17.471612 17.917802 27 H 19.627680 18.644760 15.678430 19.772993 20.234615 28 H 19.235419 18.205322 14.996642 19.483693 19.795013 29 H 16.947679 16.441452 12.997733 17.215740 17.300692 30 H 17.142421 16.836421 13.714201 17.278258 17.497903 31 H 17.123477 16.643844 13.765131 17.187213 17.598910 32 H 13.682448 13.037269 9.715404 13.952440 14.126187 33 H 23.367733 22.454934 19.109054 23.623685 23.854583 34 H 23.877324 22.812708 19.620759 24.105645 24.440981 35 H 22.212967 20.978746 17.862612 22.468481 22.830986 36 H 20.730021 19.526070 16.502681 20.946448 21.369410 37 H 2.669606 3.405358 2.837167 3.668578 2.658078 38 H 2.765621 2.711053 2.770634 3.292556 3.464564 39 H 2.134418 2.085644 4.185478 3.178432 2.538039 40 H 4.196280 3.403513 2.108743 5.214320 4.469899 41 H 4.168487 2.576677 2.131254 4.864499 4.919542 42 H 2.766320 1.018740 5.268912 2.974526 3.896428 43 H 2.574162 1.020550 4.692065 2.505764 3.892486 44 H 1.880858 4.354367 6.249001 2.290404 0.976387 45 H 6.158331 5.576980 1.877201 6.757275 6.561203 21 22 23 24 25 21 O 0.000000 22 O 2.250808 0.000000 23 H 14.576701 14.043170 0.000000 24 H 15.353153 14.580225 1.757948 0.000000 25 H 12.601049 11.933105 2.505507 3.072694 0.000000 26 H 13.505721 12.574566 3.077772 2.539495 1.762180 27 H 15.545523 14.757534 3.059028 2.500472 3.149516 28 H 14.743463 14.191053 2.506394 3.064610 2.568701 29 H 12.759595 12.101019 2.559854 3.023231 2.519942 30 H 13.639683 12.671720 4.131755 3.523087 4.176433 31 H 13.778395 12.667816 4.165926 3.163746 3.694651 32 H 9.579613 8.774515 5.370203 5.824900 3.434878 33 H 18.785221 18.319153 4.564446 4.629710 6.455478 34 H 19.328972 18.836033 5.640888 5.613868 7.074743 35 H 17.564409 17.142718 5.359969 5.706478 5.988816 36 H 16.271886 15.720410 4.415325 4.620525 4.559915 37 H 3.624865 3.254757 17.036274 17.554651 15.026980 38 H 3.917504 2.559476 16.310381 16.708073 14.179585 39 H 4.952032 4.880433 18.918556 19.447712 16.784951 40 H 2.544196 3.285852 16.914959 17.597692 14.832757 41 H 3.060717 2.708623 16.311864 16.876231 14.097697 42 H 6.249650 5.605420 19.287444 19.683386 17.008514 43 H 5.831827 4.648934 18.063963 18.373359 15.785490 44 H 7.070858 6.455811 19.941697 20.292477 17.943946 45 H 2.269587 0.975718 13.165100 13.748568 11.102879 26 27 28 29 30 26 H 0.000000 27 H 2.542451 0.000000 28 H 3.060138 1.768088 0.000000 29 H 3.054065 4.710498 4.413620 0.000000 30 H 3.654217 5.518696 5.917414 2.328639 0.000000 31 H 2.573352 4.579815 5.310971 2.917319 1.618250 32 H 4.139330 6.411904 5.970511 3.455178 4.475922 33 H 6.479516 4.368460 4.334725 7.064769 8.024945 34 H 7.011402 4.581511 4.648227 8.148169 9.127638 35 H 6.238408 3.936043 3.435547 7.706168 9.071895 36 H 4.686668 2.509466 2.120106 6.500924 7.796191 37 H 15.633077 17.893591 17.349919 14.951918 15.349440 38 H 14.650724 16.910221 16.481462 14.267186 14.573743 39 H 17.390776 19.550320 18.987457 16.969634 17.450511 40 H 15.616928 17.676589 16.960534 15.083586 15.822886 41 H 14.750793 16.798107 16.193860 14.532681 15.191232 42 H 17.458885 19.560461 19.124810 17.435404 17.829744 43 H 16.143285 18.303979 17.956593 16.158080 16.432619 44 H 18.357556 20.716038 20.337725 17.729381 17.809836 45 H 11.804898 13.984662 13.375680 11.219821 11.859211 31 32 33 34 35 31 H 0.000000 32 H 4.438469 0.000000 33 H 7.764894 9.776906 0.000000 34 H 8.619238 10.500594 1.674956 0.000000 35 H 8.407828 9.331046 3.448597 2.520767 0.000000 36 H 6.991641 7.873700 4.001035 3.508019 1.680037 37 H 15.472337 11.751869 21.406015 21.994298 20.355578 38 H 14.536281 10.962729 20.617843 21.126000 19.464355 39 H 17.439243 13.651258 23.159313 23.620706 21.823063 40 H 15.861772 11.800177 21.094995 21.563792 19.726702 41 H 15.064951 11.139371 20.420817 20.799684 18.925209 42 H 17.612276 14.022329 23.390885 23.717964 21.850623 43 H 16.192279 12.762029 22.202058 22.554347 20.765986 44 H 17.921728 14.603566 24.365446 24.975640 23.421421 45 H 11.907833 7.928233 17.463745 18.017346 16.356943 36 37 38 39 40 36 H 0.000000 37 H 18.935592 0.000000 38 H 17.989441 1.764672 0.000000 39 H 20.420420 2.505255 3.059575 0.000000 40 H 18.398035 2.518663 3.080958 2.587461 0.000000 41 H 17.540598 3.065001 2.513379 3.020297 1.769511 42 H 20.404177 4.177093 3.679749 2.312258 4.058147 43 H 19.274091 3.727487 2.624927 2.913988 4.145397 44 H 21.935848 3.458303 4.107474 3.456944 5.428873 45 H 14.951662 4.003055 3.469676 5.774956 3.975008 41 42 43 44 45 41 H 0.000000 42 H 3.404302 0.000000 43 H 3.080868 1.619962 0.000000 44 H 5.792679 4.514415 4.419900 0.000000 45 H 3.559381 6.574021 5.612819 7.247608 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.908091 0.584183 -0.292873 2 6 0 6.440222 0.695916 0.128944 3 6 0 8.663586 -0.507042 0.472022 4 6 0 5.692301 1.843230 -0.589129 5 7 0 10.043845 -0.569886 0.022941 6 6 0 4.197706 1.751907 -0.273391 7 7 0 6.261780 3.137485 -0.230640 8 6 0 10.765852 -1.568953 0.367596 9 8 0 3.595224 2.494547 0.472007 10 8 0 3.597405 0.715117 -0.909897 11 7 0 12.050489 -1.724787 -0.171320 12 7 0 10.439667 -2.590548 1.262426 13 6 0 -8.879736 -0.298389 -0.242945 14 6 0 -10.226415 -0.525793 0.482086 15 6 0 -8.155746 -1.625682 -0.517147 16 6 0 -10.962242 0.810942 0.606255 17 7 0 -10.010487 -1.170650 1.771911 18 6 0 -6.788988 -1.457822 -1.139632 19 8 0 -11.085389 1.441168 1.633783 20 8 0 -11.451973 1.238869 -0.581820 21 8 0 -6.389707 -2.015193 -2.137790 22 8 0 -6.008157 -0.596890 -0.432219 23 1 0 7.970891 0.363764 -1.367079 24 1 0 8.411125 1.543718 -0.140586 25 1 0 5.914355 -0.245954 -0.072295 26 1 0 6.371785 0.868538 1.213763 27 1 0 8.611941 -0.285068 1.552805 28 1 0 8.135288 -1.471679 0.331784 29 1 0 5.808283 1.699377 -1.670589 30 1 0 5.846382 3.863804 -0.812474 31 1 0 5.969739 3.362083 0.721082 32 1 0 2.664678 0.721459 -0.621932 33 1 0 12.306653 -0.895526 -0.696614 34 1 0 12.754809 -1.949770 0.525354 35 1 0 10.825400 -3.495477 1.017729 36 1 0 9.457782 -2.647094 1.499798 37 1 0 -9.063894 0.237058 -1.180847 38 1 0 -8.245746 0.344390 0.379019 39 1 0 -10.844152 -1.185348 -0.139816 40 1 0 -8.738336 -2.260455 -1.190834 41 1 0 -8.043606 -2.160255 0.433506 42 1 0 -10.902646 -1.482059 2.152580 43 1 0 -9.670150 -0.467711 2.428850 44 1 0 -11.871790 2.104021 -0.412715 45 1 0 -5.152844 -0.569037 -0.900929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4696802 0.0212143 0.0207551 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1475.2559605815 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14276888 A.U. after 9 cycles Convg = 0.8387D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000119562 RMS 0.000019337 Step number 50 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 1.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00015 0.00062 0.00133 0.00187 Eigenvalues --- 0.00228 0.00237 0.00241 0.00310 0.00353 Eigenvalues --- 0.00385 0.00548 0.00612 0.01255 0.01669 Eigenvalues --- 0.02053 0.02838 0.02875 0.02995 0.03034 Eigenvalues --- 0.03261 0.03420 0.03541 0.03604 0.03643 Eigenvalues --- 0.03732 0.03868 0.04003 0.04178 0.04316 Eigenvalues --- 0.04603 0.04608 0.04635 0.04675 0.04741 Eigenvalues --- 0.04763 0.04842 0.05041 0.05340 0.05446 Eigenvalues --- 0.05756 0.05995 0.06119 0.06584 0.06638 Eigenvalues --- 0.07087 0.08091 0.08301 0.08338 0.09788 Eigenvalues --- 0.11465 0.12036 0.12213 0.12268 0.13142 Eigenvalues --- 0.13597 0.14199 0.15603 0.15738 0.15861 Eigenvalues --- 0.15940 0.16013 0.16021 0.16050 0.16100 Eigenvalues --- 0.16154 0.16536 0.16899 0.17397 0.17824 Eigenvalues --- 0.19378 0.19557 0.21670 0.21930 0.22183 Eigenvalues --- 0.22252 0.23165 0.24293 0.24778 0.24952 Eigenvalues --- 0.25009 0.25360 0.25651 0.26550 0.27245 Eigenvalues --- 0.27361 0.27437 0.27600 0.27853 0.28124 Eigenvalues --- 0.29648 0.33635 0.34244 0.34276 0.34303 Eigenvalues --- 0.34314 0.34369 0.34392 0.34398 0.34425 Eigenvalues --- 0.34437 0.34464 0.34507 0.34771 0.35700 Eigenvalues --- 0.36618 0.37627 0.37993 0.43990 0.43996 Eigenvalues --- 0.44014 0.44217 0.46406 0.46596 0.52466 Eigenvalues --- 0.58568 0.60944 0.61164 0.61766 0.63345 Eigenvalues --- 0.67180 0.75071 0.76803 0.78572 0.88245 Eigenvalues --- 0.91359 0.93915 0.94548 1.004011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.286 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03569515 RMS(Int)= 0.00017330 Iteration 2 RMS(Cart)= 0.00052027 RMS(Int)= 0.00005934 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00005934 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89384 -0.00000 0.00000 -0.00006 -0.00006 2.89378 R2 2.89480 0.00001 0.00000 -0.00002 -0.00002 2.89478 R3 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 R4 2.06745 0.00000 0.00000 0.00001 0.00001 2.06747 R5 2.92227 0.00002 0.00000 0.00003 0.00003 2.92229 R6 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 R7 2.07983 -0.00001 0.00000 0.00000 0.00000 2.07983 R8 2.74547 -0.00002 0.00000 -0.00001 -0.00001 2.74545 R9 2.08730 -0.00001 0.00000 0.00006 0.00006 2.08736 R10 2.09520 0.00001 0.00000 0.00004 0.00004 2.09524 R11 2.89187 -0.00003 0.00000 -0.00011 -0.00011 2.89176 R12 2.75661 0.00000 0.00000 0.00000 0.00000 2.75662 R13 2.07328 -0.00001 0.00000 0.00000 0.00000 2.07328 R14 2.41871 0.00002 0.00000 0.00004 0.00004 2.41875 R15 2.29126 -0.00002 0.00000 -0.00001 -0.00001 2.29125 R16 2.56365 0.00004 0.00000 0.00005 0.00005 2.56371 R17 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 R18 1.92855 -0.00000 0.00000 0.00000 0.00000 1.92855 R19 2.64899 -0.00004 0.00000 -0.00005 -0.00005 2.64894 R20 2.63938 -0.00005 0.00000 -0.00010 -0.00010 2.63928 R21 1.84473 -0.00002 0.00000 -0.00005 -0.00012 1.84461 R22 16.71270 0.00000 0.00000 0.05128 0.05135 16.76405 R23 1.91714 -0.00002 0.00000 -0.00004 -0.00004 1.91711 R24 1.91976 -0.00002 0.00000 -0.00004 -0.00004 1.91972 R25 1.91559 -0.00001 0.00000 0.00001 0.00001 1.91560 R26 1.91193 -0.00002 0.00000 0.00002 0.00002 1.91196 R27 2.92201 -0.00001 0.00000 0.00006 0.00006 2.92207 R28 2.90370 -0.00000 0.00000 -0.00010 -0.00010 2.90360 R29 2.07033 -0.00000 0.00000 -0.00001 -0.00001 2.07032 R30 2.07177 0.00000 0.00000 -0.00002 -0.00002 2.07175 R31 2.89302 -0.00001 0.00000 -0.00018 -0.00018 2.89284 R32 2.75545 0.00000 0.00000 0.00004 0.00004 2.75549 R33 2.07300 0.00001 0.00000 -0.00002 -0.00002 2.07297 R34 2.85573 0.00000 0.00000 0.00005 0.00005 2.85578 R35 2.06681 0.00000 0.00000 0.00001 0.00001 2.06682 R36 2.07189 0.00000 0.00000 0.00002 0.00002 2.07191 R37 2.28974 -0.00003 0.00000 -0.00004 -0.00004 2.28970 R38 2.55950 0.00011 0.00000 0.00027 0.00027 2.55977 R39 1.92514 0.00000 0.00000 0.00001 0.00001 1.92515 R40 1.92856 -0.00001 0.00000 0.00000 0.00000 1.92856 R41 2.28837 0.00002 0.00000 -0.00002 -0.00002 2.28835 R42 2.57123 -0.00012 0.00000 0.00005 0.00005 2.57128 R43 1.84510 -0.00004 0.00000 -0.00003 -0.00003 1.84507 R44 16.58143 0.00001 0.00000 0.06507 0.06500 16.64643 R45 1.84384 -0.00002 0.00000 -0.00004 0.00002 1.84386 A1 1.96836 -0.00000 0.00000 -0.00004 -0.00004 1.96832 A2 1.91648 0.00000 0.00000 0.00003 0.00003 1.91651 A3 1.91601 0.00000 0.00000 0.00009 0.00009 1.91610 A4 1.89355 0.00000 0.00000 -0.00005 -0.00005 1.89350 A5 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A6 1.86069 0.00000 0.00000 -0.00003 -0.00003 1.86066 A7 1.97124 0.00000 0.00000 0.00008 0.00008 1.97132 A8 1.92433 -0.00000 0.00000 0.00001 0.00001 1.92434 A9 1.92043 0.00000 0.00000 0.00003 0.00003 1.92046 A10 1.89640 0.00000 0.00000 -0.00012 -0.00012 1.89628 A11 1.88731 -0.00001 0.00000 -0.00001 -0.00001 1.88730 A12 1.86041 0.00000 0.00000 -0.00001 -0.00001 1.86040 A13 1.92306 0.00001 0.00000 0.00010 0.00010 1.92316 A14 1.89902 0.00001 0.00000 0.00001 0.00001 1.89903 A15 1.89823 -0.00001 0.00000 -0.00005 -0.00005 1.89818 A16 1.93432 -0.00002 0.00000 0.00024 0.00024 1.93456 A17 1.95622 0.00002 0.00000 -0.00023 -0.00023 1.95599 A18 1.85077 0.00000 0.00000 -0.00009 -0.00009 1.85068 A19 1.90952 -0.00001 0.00000 -0.00005 -0.00005 1.90947 A20 1.93407 -0.00000 0.00000 0.00002 0.00002 1.93409 A21 1.88527 0.00000 0.00000 -0.00007 -0.00007 1.88520 A22 1.96440 0.00001 0.00000 0.00012 0.00012 1.96453 A23 1.87423 0.00000 0.00000 0.00004 0.00004 1.87426 A24 1.89368 0.00000 0.00000 -0.00007 -0.00007 1.89361 A25 2.07882 0.00005 0.00000 -0.00041 -0.00041 2.07840 A26 2.18413 0.00002 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0.00068 0.00068 3.02070 D44 -0.12438 -0.00001 0.00000 0.00079 0.00079 -0.12359 D45 3.10621 0.00001 0.00000 0.00026 0.00042 3.10662 D46 -3.00774 0.00002 0.00000 0.01798 0.01782 -2.98991 D47 -0.01772 0.00002 0.00000 0.00049 0.00065 -0.01706 D48 0.15152 0.00002 0.00000 0.01822 0.01806 0.16959 D49 0.15334 -0.00001 0.00000 0.00042 0.00042 0.15376 D50 2.33546 -0.00001 0.00000 0.00083 0.00083 2.33629 D51 -2.98586 -0.00001 0.00000 0.00033 0.00033 -2.98553 D52 -0.80373 -0.00001 0.00000 0.00074 0.00074 -0.80300 D53 2.54243 -0.00001 0.00000 0.00098 0.00098 2.54341 D54 0.25073 -0.00002 0.00000 0.00147 0.00147 0.25220 D55 -0.60179 -0.00001 0.00000 0.00108 0.00108 -0.60071 D56 -2.89349 -0.00002 0.00000 0.00157 0.00157 -2.89192 D57 2.74148 -0.00002 0.00000 -0.05916 -0.05930 2.68219 D58 0.04390 -0.00000 0.00000 -0.00389 -0.00384 0.04006 D59 -0.77067 -0.00003 0.00000 -0.04732 -0.04727 -0.81794 D60 -0.25491 -0.00001 0.00000 0.01465 0.01468 -0.24023 D61 -3.04648 -0.00000 0.00000 -0.00048 -0.00048 -3.04696 D62 1.06415 0.00000 0.00000 -0.00045 -0.00045 1.06370 D63 -1.00974 0.00000 0.00000 -0.00040 -0.00040 -1.01014 D64 -0.91354 -0.00000 0.00000 -0.00044 -0.00044 -0.91398 D65 -3.08609 0.00000 0.00000 -0.00041 -0.00041 -3.08651 D66 1.12320 0.00000 0.00000 -0.00036 -0.00036 1.12284 D67 1.12382 -0.00000 0.00000 -0.00056 -0.00056 1.12326 D68 -1.04874 0.00000 0.00000 -0.00053 -0.00053 -1.04927 D69 -3.12263 0.00000 0.00000 -0.00047 -0.00047 -3.12310 D70 -3.07233 -0.00000 0.00000 0.00027 0.00027 -3.07206 D71 1.10121 -0.00001 0.00000 0.00009 0.00009 1.10130 D72 -0.96242 -0.00000 0.00000 0.00025 0.00025 -0.96217 D73 1.09126 -0.00000 0.00000 0.00029 0.00029 1.09154 D74 -1.01839 -0.00000 0.00000 0.00011 0.00011 -1.01828 D75 -3.08202 0.00000 0.00000 0.00027 0.00027 -3.08175 D76 -0.96646 0.00000 0.00000 0.00038 0.00038 -0.96608 D77 -3.07611 -0.00000 0.00000 0.00020 0.00020 -3.07590 D78 1.14344 0.00000 0.00000 0.00037 0.00037 1.14381 D79 -1.86131 -0.00002 0.00000 0.00084 0.00084 -1.86047 D80 1.26034 -0.00001 0.00000 0.00081 0.00081 1.26115 D81 0.28917 -0.00001 0.00000 0.00077 0.00077 0.28994 D82 -2.87237 -0.00000 0.00000 0.00074 0.00074 -2.87163 D83 2.37666 -0.00002 0.00000 0.00080 0.00080 2.37746 D84 -0.78488 -0.00001 0.00000 0.00077 0.00077 -0.78411 D85 -2.94493 0.00001 0.00000 -0.00102 -0.00102 -2.94596 D86 1.34373 0.00001 0.00000 -0.00097 -0.00097 1.34276 D87 1.20123 -0.00001 0.00000 -0.00096 -0.00096 1.20027 D88 -0.79329 -0.00000 0.00000 -0.00091 -0.00091 -0.79419 D89 -0.87485 0.00000 0.00000 -0.00106 -0.00106 -0.87591 D90 -2.86937 0.00001 0.00000 -0.00100 -0.00100 -2.87037 D91 -2.24616 -0.00001 0.00000 -0.00416 -0.00416 -2.25032 D92 0.91016 -0.00001 0.00000 -0.00418 -0.00418 0.90598 D93 -0.09686 -0.00001 0.00000 -0.00388 -0.00388 -0.10073 D94 3.05946 -0.00001 0.00000 -0.00389 -0.00389 3.05557 D95 1.92959 -0.00002 0.00000 -0.00417 -0.00417 1.92542 D96 -1.19728 -0.00002 0.00000 -0.00419 -0.00419 -1.20147 D97 -3.10683 -0.00001 0.00000 0.00003 0.00003 -3.10681 D98 0.01528 0.00000 0.00000 0.00000 0.00000 0.01528 D99 2.85702 0.00004 0.00000 -0.00868 -0.00838 2.84863 D100 3.12518 0.00003 0.00000 -0.00049 -0.00079 3.12438 D101 -0.27051 0.00004 0.00000 -0.00869 -0.00840 -0.27891 D102 -0.00235 0.00003 0.00000 -0.00051 -0.00081 -0.00316 D103 0.29011 -0.00002 0.00000 0.05545 0.05542 0.34554 D104 -0.27945 -0.00001 0.00000 0.01785 0.01781 -0.26164 D105 -2.68287 0.00001 0.00000 0.03584 0.03619 -2.64668 D106 0.01945 0.00000 0.00000 -0.00072 -0.00073 0.01873 Item Value Threshold Converged? Maximum Force 0.000120 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.124489 0.010000 NO RMS Displacement 0.035687 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531324 0.000000 3 C 1.531852 2.551038 0.000000 4 C 2.565729 1.546410 3.934278 0.000000 5 N 2.448146 3.820933 1.452832 5.013498 0.000000 6 C 3.889803 2.511071 5.059716 1.530253 6.297230 7 N 3.038597 2.474377 4.421313 1.458738 5.302575 8 C 3.638894 4.888558 2.357286 6.188984 1.279948 9 O 4.778781 3.383526 5.890785 2.438852 7.154168 10 O 4.356106 3.026053 5.390456 2.400726 6.638209 11 N 4.744735 6.118004 3.656043 7.303778 2.323383 12 N 4.347966 5.298467 2.848757 6.754139 2.403175 13 C 16.862455 15.409764 17.623097 14.769647 18.988548 14 C 18.242216 16.774151 18.959774 16.173180 20.342380 15 C 16.250958 14.828668 16.933827 14.293441 18.284148 16 C 18.962672 17.481340 19.751312 16.787243 21.137189 17 N 18.186725 16.702852 18.808283 16.212240 20.214471 18 C 14.888288 13.489372 15.605810 12.929524 16.934643 19 O 19.193873 17.691633 19.973040 17.001787 21.377222 20 O 19.435435 17.979858 20.291905 17.206489 21.649772 21 O 14.653250 13.312150 15.371672 12.762385 16.655566 22 O 14.012386 12.573262 14.759194 11.979865 16.116054 23 H 1.098385 2.165948 2.149470 2.825652 2.664721 24 H 1.094056 2.162421 2.155136 2.772345 2.675954 25 H 2.170873 1.097340 2.814285 2.163515 4.142923 26 H 2.170490 1.100599 2.774262 2.159209 4.119899 27 H 2.158154 2.775876 1.104583 4.200489 2.114888 28 H 2.160613 2.759031 1.108753 4.219274 2.133206 29 H 2.748010 2.155094 4.196452 1.097135 5.094853 30 H 3.908569 3.357760 5.356750 2.038684 6.162850 31 H 3.535551 2.771355 4.721428 2.025027 5.705214 32 H 5.255259 3.849252 6.219496 3.228973 7.518306 33 H 4.659107 6.134853 3.845655 7.160830 2.396763 34 H 5.530191 6.857756 4.338337 8.093854 3.083414 35 H 5.184894 6.131426 3.728223 7.579560 3.187439 36 H 4.006546 4.706552 2.502352 6.220615 2.614882 37 H 17.044940 15.614703 17.878398 14.888007 19.217811 38 H 16.234317 14.758508 17.007585 14.102606 18.389925 39 H 18.881633 17.436135 19.587674 16.849083 20.953034 40 H 16.932713 15.542382 17.604580 15.019191 18.930061 41 H 16.242185 14.805783 16.842994 14.365900 18.214191 42 H 19.146338 17.661810 19.740534 17.195741 21.150087 43 H 17.895344 16.392494 18.526622 15.887868 19.947268 44 H 19.908750 18.447599 20.800118 17.627692 22.159220 45 H 13.163393 11.744146 13.936390 11.131915 15.275130 6 7 8 9 10 6 C 0.000000 7 N 2.486429 0.000000 8 C 7.387892 6.541753 0.000000 9 O 1.212477 2.831668 8.242679 0.000000 10 O 1.356655 3.664528 7.630995 2.253042 0.000000 11 N 8.589221 7.560599 1.401759 9.471960 8.829470 12 N 7.756748 7.243959 1.396648 8.562166 7.902802 13 C 13.275698 15.556250 19.765911 12.840427 12.578308 14 C 14.667213 16.943777 21.093593 14.192812 13.994962 15 C 12.826724 15.196862 18.998262 12.506669 12.011520 16 C 15.274706 17.453693 21.944246 14.716025 14.699977 17 N 14.698332 16.997719 20.910725 14.200342 14.045318 18 C 11.485677 13.864051 17.668777 11.229255 10.627182 19 O 15.479098 17.598375 22.191732 14.839800 14.993330 20 O 15.716083 17.864247 22.491583 15.191861 15.119650 21 O 11.375835 13.768465 17.372554 11.242213 10.417659 22 O 10.499834 12.842994 16.888755 10.148037 9.740986 23 H 4.166389 3.449736 3.816889 5.202671 4.411125 24 H 4.220947 2.677648 3.935504 4.947286 4.944764 25 H 2.641637 3.404895 5.048155 3.631354 2.643546 26 H 2.778018 2.692152 5.095032 3.302250 3.496248 27 H 5.193124 4.519546 2.771511 5.836753 5.674092 28 H 5.124217 5.007133 2.633497 6.030300 5.186418 29 H 2.132789 2.084962 6.278915 3.181196 2.536939 30 H 2.732868 1.019131 7.423792 2.931078 3.870886 31 H 2.592877 1.020545 6.887179 2.540762 3.910983 32 H 1.880048 4.351142 8.476519 2.282235 0.976127 33 H 8.541484 7.282742 1.990016 9.421507 8.859807 34 H 9.357505 8.282693 2.031288 10.180695 9.644529 35 H 8.552358 8.147457 2.034082 9.405170 8.585446 36 H 7.081627 6.830124 2.038285 7.864022 7.172094 37 H 13.414172 15.651059 20.035846 12.998080 12.714244 38 H 12.591838 14.829791 19.189618 12.084510 11.975201 39 H 15.359789 17.670616 21.683525 14.947482 14.620496 40 H 13.580131 15.968333 19.621979 13.326274 12.700656 41 H 12.891548 15.285481 18.881043 12.553930 12.088426 42 H 15.682050 17.982310 21.825992 15.178436 15.029345 43 H 14.363585 16.608897 20.663308 13.794342 13.792477 44 H 16.138399 18.218990 23.030484 15.562650 15.606261 45 H 9.670748 12.024771 16.061367 9.376732 8.871153 11 12 13 14 15 11 N 0.000000 12 N 2.323894 0.000000 13 C 21.046277 19.594350 0.000000 14 C 22.391129 20.870070 1.546294 0.000000 15 C 20.263164 18.773962 1.536521 2.548768 0.000000 16 C 23.247168 21.775575 2.507624 1.530826 3.882670 17 N 22.234135 20.599805 2.469635 1.458141 2.980893 18 C 18.913557 17.494136 2.553409 3.913498 1.511213 19 O 23.516421 22.009341 3.377939 2.435779 4.755129 20 O 23.765915 22.388116 3.016088 2.397466 4.367920 21 O 18.574785 17.222353 3.570335 4.879728 2.428388 22 O 18.161898 16.734036 2.891330 4.315613 2.382826 23 H 4.738554 4.664237 16.946681 18.362818 16.299494 24 H 4.891897 4.812414 17.434829 18.815447 16.899991 25 H 6.313153 5.268689 14.854455 16.216314 14.186282 26 H 6.394373 5.337947 15.424857 16.739720 14.883287 27 H 4.105603 2.952094 17.652738 18.946585 17.001737 28 H 3.955981 2.727219 17.134886 18.460887 16.368572 29 H 7.277410 6.961612 14.921453 16.365691 14.410427 30 H 8.375620 8.188186 15.331701 16.738741 15.040469 31 H 7.977765 7.461358 15.359306 16.702936 15.046737 32 H 9.710165 8.658023 11.639437 13.045616 11.094145 33 H 1.014489 3.193269 21.259157 22.631759 20.521313 34 H 1.015870 2.512804 21.782847 23.102851 20.997831 35 H 2.459573 1.013694 20.088731 21.357321 19.209000 36 H 3.219399 1.011763 18.653085 19.913139 17.829131 37 H 21.290602 19.933975 1.095568 2.167627 2.175982 38 H 20.488699 19.027391 1.096325 2.165907 2.166133 39 H 22.962158 21.452738 2.157859 1.096970 2.750516 40 H 20.861595 19.394334 2.183708 2.832602 1.093714 41 H 20.168152 18.581538 2.150129 2.727317 1.096406 42 H 23.153192 21.484566 3.351477 2.040175 3.833538 43 H 22.003781 20.359072 2.790908 2.025518 3.508016 44 H 24.308360 22.954969 3.841136 3.228516 5.266241 45 H 17.317509 15.944002 3.793161 5.258201 3.206616 16 17 18 19 20 16 C 0.000000 17 N 2.488188 0.000000 18 C 5.060771 4.351541 0.000000 19 O 1.211659 2.827895 5.877824 0.000000 20 O 1.354572 3.663809 5.416128 2.254897 0.000000 21 O 6.036877 5.394825 1.210942 6.944946 6.218848 22 O 5.251484 4.605109 1.360663 5.845273 5.744523 23 H 19.103664 18.374429 14.895143 19.397929 19.514002 24 H 19.467234 18.779675 15.544512 19.657973 19.927847 25 H 16.999372 16.126408 12.840098 17.257059 17.507502 26 H 17.424272 16.592064 13.601705 17.564993 17.990310 27 H 19.714787 18.729230 15.722548 19.873619 20.313833 28 H 19.320226 18.286023 15.044863 19.580930 19.872965 29 H 16.997258 16.481693 12.998986 17.280049 17.344104 30 H 17.184895 16.871057 13.699494 17.337179 17.532911 31 H 17.182959 16.696764 13.766968 17.262662 17.650752 32 H 13.745806 13.085580 9.728844 14.028262 14.186723 33 H 23.442910 22.528652 19.147388 23.712869 23.920953 34 H 23.963920 22.899214 19.672496 24.205274 24.518940 35 H 22.311450 21.076073 17.931458 22.577919 22.922515 36 H 20.827537 19.622093 16.567077 21.055335 21.459861 37 H 2.669666 3.405339 2.837393 3.668333 2.658663 38 H 2.765322 2.711325 2.770539 3.291796 3.464796 39 H 2.134386 2.085632 4.185816 3.178611 2.537751 40 H 4.196608 3.403359 2.108749 5.214429 4.470628 41 H 4.168246 2.576323 2.131237 4.863982 4.919737 42 H 2.765840 1.018747 5.269161 2.974201 3.895885 43 H 2.574476 1.020551 4.690902 2.506348 3.892905 44 H 1.880907 4.354302 6.249499 2.290390 0.976370 45 H 6.156714 5.576967 1.877464 6.755009 6.559904 21 22 23 24 25 21 O 0.000000 22 O 2.250858 0.000000 23 H 14.577049 14.085353 0.000000 24 H 15.349980 14.617757 1.757937 0.000000 25 H 12.614554 11.987728 2.505798 3.072747 0.000000 26 H 13.515255 12.623714 3.077795 2.539263 1.762174 27 H 15.568639 14.819446 3.059030 2.500571 3.148794 28 H 14.771623 14.258656 2.506301 3.064600 2.568132 29 H 12.738613 12.122869 2.559553 3.024128 2.519713 30 H 13.602267 12.674517 4.131067 3.523761 4.176355 31 H 13.757668 12.685950 4.165133 3.163503 3.694736 32 H 9.570926 8.808913 5.370082 5.825113 3.434289 33 H 18.803314 18.376912 4.565777 4.630451 6.455893 34 H 19.361311 18.905784 5.642419 5.613049 7.075052 35 H 17.615491 17.228841 5.363728 5.705999 5.990383 36 H 16.317581 15.802138 4.416735 4.618771 4.559742 37 H 3.627407 3.251705 17.077186 17.594588 15.082691 38 H 3.918422 2.557265 16.370041 16.767243 14.251971 39 H 4.953274 4.879529 18.956362 19.488902 16.837177 40 H 2.544314 3.285738 16.929470 17.613133 14.861588 41 H 3.059373 2.710478 16.345328 16.911077 14.143092 42 H 6.249692 5.605810 19.344143 19.745952 17.076871 43 H 5.830494 4.647882 18.133170 18.447020 15.865527 44 H 7.073849 6.452859 20.005509 20.358325 18.022168 45 H 2.269992 0.975729 13.200766 13.777131 11.150572 26 27 28 29 30 26 H 0.000000 27 H 2.542722 0.000000 28 H 3.060665 1.768072 0.000000 29 H 3.054044 4.710579 4.412854 0.000000 30 H 3.654348 5.519666 5.917365 2.328652 0.000000 31 H 2.573502 4.580693 5.311233 2.917341 1.618233 32 H 4.138828 6.410895 5.969169 3.455202 4.476313 33 H 6.479857 4.368035 4.334806 7.066187 8.026412 34 H 7.010475 4.579716 4.649278 8.149078 9.127538 35 H 6.237182 3.931937 3.437619 7.708690 9.072439 36 H 4.684590 2.505023 2.121822 6.500962 7.795030 37 H 15.687595 17.956743 17.414895 14.977812 15.362253 38 H 14.722597 16.991230 16.563659 14.311372 14.605604 39 H 17.446978 19.616008 19.050662 16.991835 17.465532 40 H 15.646954 17.718325 17.002607 15.079447 15.808032 41 H 14.798066 16.858130 16.253582 14.546613 15.195079 42 H 17.534322 19.646533 19.205661 17.475755 17.866388 43 H 16.228813 18.399573 18.048283 16.211395 16.480565 44 H 18.438022 20.802358 20.422571 17.782271 17.854921 45 H 11.844133 14.037693 13.436914 11.233803 11.850666 31 32 33 34 35 31 H 0.000000 32 H 4.439083 0.000000 33 H 7.765435 9.777252 0.000000 34 H 8.617886 10.500477 1.675016 0.000000 35 H 8.406505 9.332154 3.448533 2.520012 0.000000 36 H 6.989398 7.872652 4.000887 3.508170 1.679955 37 H 15.501688 11.795342 21.459075 22.059500 20.436515 38 H 14.583936 11.020508 20.690480 21.209635 19.561196 39 H 17.473036 13.687035 23.212282 23.687438 21.903721 40 H 15.865492 11.809055 21.126678 21.610297 19.789758 41 H 15.086617 11.161372 20.472789 20.865487 19.005024 42 H 17.667854 14.069933 23.465287 23.805600 21.948388 43 H 16.257812 12.822321 22.287629 22.651606 20.872681 44 H 17.982953 14.673561 24.438921 25.059885 23.518449 45 H 11.913645 7.954803 17.515023 18.080366 16.437507 36 37 38 39 40 36 H 0.000000 37 H 19.014031 0.000000 38 H 18.084039 1.764607 0.000000 39 H 20.499544 2.505076 3.059612 0.000000 40 H 18.457866 2.518757 3.080996 2.587997 0.000000 41 H 17.617353 3.064970 2.513458 3.020503 1.769382 42 H 20.500976 4.177104 3.679847 2.312580 4.058704 43 H 19.379739 3.727216 2.624552 2.914063 4.144653 44 H 22.032070 3.458714 4.107442 3.456709 5.429505 45 H 15.026815 4.001385 3.468292 5.774595 3.975184 41 42 43 44 45 41 H 0.000000 42 H 3.404547 0.000000 43 H 3.079562 1.619950 0.000000 44 H 5.792705 4.513749 4.420344 0.000000 45 H 3.560564 6.574304 5.611585 7.245803 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.929969 0.581526 -0.295630 2 6 0 6.464383 0.684407 0.136143 3 6 0 8.697668 -0.503758 0.465533 4 6 0 5.703710 1.825037 -0.579205 5 7 0 10.075122 -0.558735 0.006930 6 6 0 4.212118 1.724457 -0.252540 7 7 0 6.267185 3.123894 -0.227941 8 6 0 10.806801 -1.550456 0.352478 9 8 0 3.609796 2.465087 0.494973 10 8 0 3.614612 0.681485 -0.881595 11 7 0 12.089068 -1.699713 -0.193819 12 7 0 10.493684 -2.569310 1.254986 13 6 0 -8.909875 -0.289832 -0.243153 14 6 0 -10.262079 -0.535933 0.465370 15 6 0 -8.171227 -1.607941 -0.522233 16 6 0 -11.010597 0.793112 0.594928 17 7 0 -10.054021 -1.191717 1.750996 18 6 0 -6.799355 -1.422193 -1.128229 19 8 0 -11.149276 1.412518 1.627023 20 8 0 -11.492415 1.228128 -0.593971 21 8 0 -6.383083 -1.969482 -2.125011 22 8 0 -6.035615 -0.557348 -0.407017 23 1 0 7.986816 0.359945 -1.369930 24 1 0 8.427934 1.544463 -0.148179 25 1 0 5.943416 -0.261380 -0.059397 26 1 0 6.402297 0.858967 1.221036 27 1 0 8.651919 -0.280676 1.546387 28 1 0 8.174568 -1.471946 0.330208 29 1 0 5.812946 1.679343 -1.661122 30 1 0 5.842624 3.846032 -0.808364 31 1 0 5.980732 3.348853 0.725395 32 1 0 2.683794 0.682101 -0.587652 33 1 0 12.335862 -0.871404 -0.725031 34 1 0 12.799475 -1.916276 0.499299 35 1 0 10.885286 -3.472563 1.013413 36 1 0 9.513474 -2.632374 1.497627 37 1 0 -9.088954 0.252941 -1.177816 38 1 0 -8.288184 0.352566 0.391476 39 1 0 -10.867520 -1.194569 -0.169439 40 1 0 -8.740811 -2.241455 -1.208122 41 1 0 -8.064561 -2.150707 0.424410 42 1 0 -10.947504 -1.513658 2.119624 43 1 0 -9.725770 -0.492628 2.418116 44 1 0 -11.921309 2.087989 -0.420803 45 1 0 -5.175038 -0.518161 -0.865186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4795478 0.0210678 0.0206262 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1474.6042827631 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14277287 A.U. after 10 cycles Convg = 0.4597D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000153424 RMS 0.000021199 Step number 51 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00015 0.00057 0.00133 0.00187 Eigenvalues --- 0.00228 0.00237 0.00240 0.00309 0.00351 Eigenvalues --- 0.00385 0.00493 0.00596 0.01220 0.01606 Eigenvalues --- 0.02060 0.02798 0.02875 0.03007 0.03035 Eigenvalues --- 0.03264 0.03420 0.03540 0.03597 0.03656 Eigenvalues --- 0.03734 0.03885 0.03996 0.04209 0.04302 Eigenvalues --- 0.04588 0.04616 0.04647 0.04673 0.04741 Eigenvalues --- 0.04764 0.04842 0.05037 0.05344 0.05446 Eigenvalues --- 0.05756 0.05997 0.06119 0.06583 0.06638 Eigenvalues --- 0.07068 0.08092 0.08301 0.08339 0.09784 Eigenvalues --- 0.11466 0.12034 0.12212 0.12268 0.13147 Eigenvalues --- 0.13593 0.14169 0.15471 0.15750 0.15863 Eigenvalues --- 0.15943 0.16007 0.16021 0.16045 0.16094 Eigenvalues --- 0.16146 0.16548 0.16933 0.17387 0.17799 Eigenvalues --- 0.19391 0.19558 0.21672 0.21930 0.22197 Eigenvalues --- 0.22255 0.23170 0.24283 0.24774 0.24953 Eigenvalues --- 0.25017 0.25360 0.25649 0.26628 0.27257 Eigenvalues --- 0.27373 0.27433 0.27601 0.27853 0.28125 Eigenvalues --- 0.29532 0.33630 0.34244 0.34277 0.34301 Eigenvalues --- 0.34313 0.34369 0.34389 0.34396 0.34425 Eigenvalues --- 0.34435 0.34464 0.34507 0.34764 0.35699 Eigenvalues --- 0.36658 0.37623 0.38006 0.43990 0.43996 Eigenvalues --- 0.44014 0.44215 0.46132 0.46515 0.52696 Eigenvalues --- 0.58798 0.60979 0.61169 0.61962 0.63398 Eigenvalues --- 0.66948 0.75119 0.76805 0.78623 0.87744 Eigenvalues --- 0.91277 0.93914 0.94538 1.003951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.202 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03200600 RMS(Int)= 0.00015591 Iteration 2 RMS(Cart)= 0.00050475 RMS(Int)= 0.00004414 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004414 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89378 0.00000 0.00000 -0.00006 -0.00006 2.89373 R2 2.89478 0.00001 0.00000 0.00001 0.00001 2.89479 R3 2.07565 0.00000 0.00000 0.00001 0.00001 2.07566 R4 2.06747 -0.00000 0.00000 0.00001 0.00001 2.06748 R5 2.92229 0.00001 0.00000 0.00004 0.00004 2.92233 R6 2.07367 0.00000 0.00000 0.00001 0.00001 2.07368 R7 2.07983 -0.00000 0.00000 -0.00001 -0.00001 2.07983 R8 2.74545 0.00000 0.00000 -0.00007 -0.00007 2.74538 R9 2.08736 -0.00001 0.00000 0.00002 0.00002 2.08738 R10 2.09524 0.00000 0.00000 0.00005 0.00005 2.09529 R11 2.89176 -0.00000 0.00000 -0.00013 -0.00013 2.89163 R12 2.75662 0.00000 0.00000 0.00001 0.00001 2.75663 R13 2.07328 -0.00001 0.00000 -0.00000 -0.00000 2.07328 R14 2.41875 0.00002 0.00000 0.00004 0.00004 2.41880 R15 2.29125 -0.00002 0.00000 -0.00002 -0.00002 2.29123 R16 2.56371 0.00002 0.00000 0.00009 0.00009 2.56379 R17 1.92588 -0.00000 0.00000 0.00000 0.00000 1.92588 R18 1.92855 0.00000 0.00000 0.00001 0.00001 1.92856 R19 2.64894 -0.00005 0.00000 -0.00006 -0.00006 2.64888 R20 2.63928 -0.00002 0.00000 -0.00012 -0.00012 2.63916 R21 1.84461 0.00001 0.00000 -0.00006 -0.00010 1.84451 R22 16.76405 0.00002 0.00000 0.04593 0.04598 16.81003 R23 1.91711 -0.00001 0.00000 -0.00004 -0.00004 1.91707 R24 1.91972 -0.00001 0.00000 -0.00005 -0.00005 1.91967 R25 1.91560 -0.00002 0.00000 0.00001 0.00001 1.91561 R26 1.91196 -0.00002 0.00000 0.00001 0.00001 1.91196 R27 2.92207 -0.00001 0.00000 0.00002 0.00002 2.92209 R28 2.90360 -0.00000 0.00000 -0.00011 -0.00011 2.90350 R29 2.07032 0.00000 0.00000 -0.00001 -0.00001 2.07031 R30 2.07175 0.00000 0.00000 -0.00001 -0.00001 2.07175 R31 2.89284 0.00002 0.00000 -0.00015 -0.00015 2.89269 R32 2.75549 0.00000 0.00000 0.00007 0.00007 2.75556 R33 2.07297 0.00001 0.00000 -0.00001 -0.00001 2.07296 R34 2.85578 0.00001 0.00000 0.00006 0.00006 2.85584 R35 2.06682 0.00001 0.00000 0.00002 0.00002 2.06684 R36 2.07191 0.00000 0.00000 0.00001 0.00001 2.07192 R37 2.28970 -0.00001 0.00000 -0.00005 -0.00005 2.28966 R38 2.55977 0.00002 0.00000 0.00032 0.00032 2.56009 R39 1.92515 -0.00000 0.00000 0.00001 0.00001 1.92517 R40 1.92856 -0.00001 0.00000 -0.00000 -0.00000 1.92856 R41 2.28835 0.00002 0.00000 -0.00000 -0.00000 2.28834 R42 2.57128 -0.00015 0.00000 -0.00004 -0.00004 2.57124 R43 1.84507 -0.00002 0.00000 -0.00005 -0.00005 1.84502 R44 16.64643 -0.00001 0.00000 0.05776 0.05771 16.70414 R45 1.84386 -0.00003 0.00000 -0.00003 0.00002 1.84388 A1 1.96832 -0.00001 0.00000 -0.00003 -0.00003 1.96830 A2 1.91651 0.00000 0.00000 0.00001 0.00001 1.91652 A3 1.91610 0.00000 0.00000 0.00009 0.00009 1.91619 A4 1.89350 0.00000 0.00000 -0.00005 -0.00005 1.89346 A5 1.90551 0.00000 0.00000 -0.00001 -0.00001 1.90550 A6 1.86066 -0.00000 0.00000 -0.00002 -0.00002 1.86063 A7 1.97132 0.00001 0.00000 0.00003 0.00003 1.97135 A8 1.92434 -0.00001 0.00000 -0.00000 -0.00000 1.92434 A9 1.92046 0.00000 0.00000 0.00004 0.00004 1.92050 A10 1.89628 0.00000 0.00000 -0.00007 -0.00007 1.89621 A11 1.88730 -0.00001 0.00000 -0.00000 -0.00000 1.88730 A12 1.86040 0.00000 0.00000 0.00000 0.00000 1.86040 A13 1.92316 0.00001 0.00000 0.00007 0.00007 1.92323 A14 1.89903 0.00001 0.00000 0.00002 0.00002 1.89906 A15 1.89818 -0.00001 0.00000 -0.00010 -0.00010 1.89808 A16 1.93456 -0.00002 0.00000 0.00002 0.00002 1.93458 A17 1.95599 0.00002 0.00000 0.00006 0.00006 1.95605 A18 1.85068 0.00000 0.00000 -0.00008 -0.00008 1.85060 A19 1.90947 -0.00001 0.00000 -0.00002 -0.00002 1.90946 A20 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A21 1.88520 0.00000 0.00000 -0.00008 -0.00008 1.88511 A22 1.96453 0.00000 0.00000 0.00012 0.00012 1.96465 A23 1.87426 0.00000 0.00000 -0.00001 -0.00001 1.87425 A24 1.89361 0.00000 0.00000 -0.00003 -0.00003 1.89359 A25 2.07840 0.00007 0.00000 -0.00006 -0.00006 2.07834 A26 2.18423 0.00000 0.00000 0.00012 0.00012 2.18435 A27 1.96151 0.00000 0.00000 -0.00015 -0.00015 1.96136 A28 2.13729 -0.00001 0.00000 0.00003 0.00003 2.13732 A29 1.91013 0.00000 0.00000 -0.00001 -0.00001 1.91012 A30 1.88892 -0.00000 0.00000 0.00011 0.00011 1.88904 A31 1.83268 0.00000 0.00000 0.00000 0.00000 1.83268 A32 2.09463 -0.00001 0.00000 -0.00005 -0.00005 2.09458 A33 2.22878 0.00003 0.00000 -0.00007 -0.00007 2.22871 A34 1.95977 -0.00003 0.00000 0.00012 0.00012 1.95989 A35 1.85445 -0.00010 0.00000 0.00017 0.00031 1.85477 A36 2.14062 -0.00008 0.00000 -0.00982 -0.00992 2.13070 A37 0.33230 0.00002 0.00000 -0.00135 -0.00121 0.33110 A38 1.91736 -0.00000 0.00000 0.00008 0.00008 1.91744 A39 1.97849 -0.00000 0.00000 0.00017 0.00017 1.97866 A40 1.94035 -0.00001 0.00000 0.00018 0.00018 1.94054 A41 1.99261 -0.00000 0.00000 -0.00001 -0.00001 1.99260 A42 2.00164 0.00000 0.00000 -0.00014 -0.00014 2.00151 A43 1.95614 0.00000 0.00000 -0.00009 -0.00009 1.95605 A44 1.94666 -0.00001 0.00000 0.00007 0.00007 1.94673 A45 1.90373 0.00000 0.00000 -0.00007 -0.00007 1.90366 A46 1.90065 0.00001 0.00000 0.00009 0.00009 1.90075 A47 1.92690 0.00000 0.00000 0.00003 0.00003 1.92693 A48 1.91261 0.00000 0.00000 -0.00001 -0.00001 1.91260 A49 1.87156 -0.00000 0.00000 -0.00011 -0.00011 1.87145 A50 1.90518 0.00002 0.00000 0.00010 0.00010 1.90528 A51 1.92922 0.00001 0.00000 0.00003 0.00003 1.92925 A52 1.88919 -0.00001 0.00000 -0.00005 -0.00005 1.88914 A53 1.96666 -0.00002 0.00000 -0.00005 -0.00005 1.96661 A54 1.87589 -0.00000 0.00000 -0.00001 -0.00001 1.87588 A55 1.89542 0.00001 0.00000 -0.00002 -0.00002 1.89539 A56 1.98646 0.00001 0.00000 0.00009 0.00009 1.98655 A57 1.93954 -0.00000 0.00000 0.00015 0.00015 1.93969 A58 1.89085 0.00001 0.00000 0.00009 0.00009 1.89094 A59 1.86762 -0.00000 0.00000 -0.00003 -0.00003 1.86759 A60 1.89521 -0.00001 0.00000 -0.00005 -0.00005 1.89517 A61 1.88113 -0.00001 0.00000 -0.00028 -0.00028 1.88085 A62 2.17959 0.00000 0.00000 0.00014 0.00014 2.17973 A63 1.95893 0.00001 0.00000 -0.00005 -0.00005 1.95887 A64 2.14449 -0.00002 0.00000 -0.00008 -0.00008 2.14441 A65 1.91348 -0.00000 0.00000 -0.00007 -0.00007 1.91341 A66 1.89037 -0.00001 0.00000 -0.00005 -0.00005 1.89032 A67 1.83593 0.00000 0.00000 -0.00009 -0.00009 1.83584 A68 2.19764 -0.00002 0.00000 -0.00008 -0.00008 2.19756 A69 1.95532 0.00005 0.00000 0.00009 0.00009 1.95541 A70 2.13012 -0.00003 0.00000 -0.00000 -0.00000 2.13012 A71 1.85814 0.00001 0.00000 -0.00010 -0.00010 1.85804 A72 2.25772 -0.00007 0.00000 -0.01918 -0.01909 2.23863 A73 1.84595 -0.00008 0.00000 0.00020 0.00021 1.84616 A74 0.47716 0.00001 0.00000 -0.01348 -0.01337 0.46380 A75 2.82397 -0.00002 0.00000 0.00011 -0.00004 2.82393 A76 2.64704 -0.00001 0.00000 0.01490 0.01478 2.66182 D1 3.09184 -0.00000 0.00000 0.00091 0.00091 3.09274 D2 -1.06619 0.00000 0.00000 0.00084 0.00084 -1.06535 D3 0.98100 -0.00000 0.00000 0.00086 0.00086 0.98187 D4 -1.07743 -0.00000 0.00000 0.00084 0.00084 -1.07659 D5 1.04774 -0.00000 0.00000 0.00077 0.00077 1.04851 D6 3.09492 -0.00000 0.00000 0.00080 0.00080 3.09572 D7 0.96283 -0.00000 0.00000 0.00087 0.00087 0.96371 D8 3.08800 0.00000 0.00000 0.00080 0.00080 3.08880 D9 -1.14800 0.00000 0.00000 0.00083 0.00083 -1.14717 D10 3.13500 0.00001 0.00000 0.00011 0.00011 3.13512 D11 -1.02386 -0.00000 0.00000 0.00020 0.00020 -1.02366 D12 0.98463 -0.00001 0.00000 0.00007 0.00007 0.98469 D13 1.00804 0.00001 0.00000 0.00015 0.00015 1.00819 D14 3.13236 -0.00000 0.00000 0.00024 0.00024 3.13260 D15 -1.14233 -0.00000 0.00000 0.00010 0.00010 -1.14223 D16 -1.01322 0.00001 0.00000 0.00021 0.00021 -1.01301 D17 1.11110 -0.00000 0.00000 0.00029 0.00029 1.11139 D18 3.11959 -0.00001 0.00000 0.00016 0.00016 3.11975 D19 2.99416 -0.00000 0.00000 0.00002 0.00002 2.99419 D20 -1.11287 -0.00001 0.00000 0.00017 0.00017 -1.11270 D21 0.95917 0.00000 0.00000 0.00009 0.00009 0.95926 D22 0.85327 -0.00000 0.00000 0.00006 0.00006 0.85333 D23 3.02943 -0.00000 0.00000 0.00021 0.00021 3.02963 D24 -1.18172 0.00000 0.00000 0.00013 0.00013 -1.18160 D25 -1.15945 -0.00000 0.00000 0.00009 0.00009 -1.15936 D26 1.01670 -0.00000 0.00000 0.00024 0.00024 1.01694 D27 3.08874 0.00000 0.00000 0.00016 0.00016 3.08890 D28 -2.92935 0.00005 0.00000 -0.00015 -0.00015 -2.92951 D29 1.25074 0.00006 0.00000 -0.00024 -0.00024 1.25050 D30 -0.81311 0.00005 0.00000 -0.00020 -0.00020 -0.81331 D31 1.85799 -0.00001 0.00000 0.00061 0.00061 1.85860 D32 -1.26512 -0.00001 0.00000 0.00074 0.00074 -1.26439 D33 -0.30034 -0.00001 0.00000 0.00053 0.00053 -0.29981 D34 2.85973 -0.00001 0.00000 0.00065 0.00065 2.86038 D35 -2.38329 -0.00001 0.00000 0.00050 0.00050 -2.38280 D36 0.77678 -0.00001 0.00000 0.00062 0.00062 0.77740 D37 3.00108 -0.00000 0.00000 -0.00026 -0.00026 3.00082 D38 -1.29401 0.00000 0.00000 -0.00021 -0.00021 -1.29421 D39 -1.13752 -0.00001 0.00000 -0.00019 -0.00019 -1.13771 D40 0.85058 -0.00001 0.00000 -0.00013 -0.00013 0.85045 D41 0.93414 -0.00001 0.00000 -0.00015 -0.00015 0.93399 D42 2.92224 -0.00000 0.00000 -0.00009 -0.00009 2.92215 D43 3.02070 -0.00001 0.00000 0.00021 0.00021 3.02091 D44 -0.12359 -0.00001 0.00000 0.00021 0.00021 -0.12338 D45 3.10662 0.00000 0.00000 0.00110 0.00123 3.10785 D46 -2.98991 0.00001 0.00000 0.01639 0.01626 -2.97365 D47 -0.01706 0.00000 0.00000 0.00122 0.00135 -0.01571 D48 0.16959 0.00001 0.00000 0.01651 0.01638 0.18597 D49 0.15376 -0.00001 0.00000 -0.00010 -0.00010 0.15365 D50 2.33629 -0.00002 0.00000 0.00033 0.00033 2.33662 D51 -2.98553 -0.00001 0.00000 -0.00011 -0.00011 -2.98563 D52 -0.80300 -0.00002 0.00000 0.00033 0.00033 -0.80267 D53 2.54341 -0.00002 0.00000 0.00019 0.00019 2.54360 D54 0.25220 -0.00002 0.00000 0.00047 0.00047 0.25266 D55 -0.60071 -0.00002 0.00000 0.00019 0.00019 -0.60052 D56 -2.89192 -0.00002 0.00000 0.00047 0.00047 -2.89145 D57 2.68219 -0.00002 0.00000 -0.05174 -0.05185 2.63033 D58 0.04006 -0.00000 0.00000 -0.00201 -0.00200 0.03807 D59 -0.81794 -0.00002 0.00000 -0.05053 -0.05048 -0.86842 D60 -0.24023 -0.00001 0.00000 0.00476 0.00475 -0.23548 D61 -3.04696 -0.00000 0.00000 -0.00012 -0.00012 -3.04708 D62 1.06370 0.00001 0.00000 -0.00015 -0.00015 1.06355 D63 -1.01014 0.00000 0.00000 -0.00011 -0.00011 -1.01024 D64 -0.91398 -0.00000 0.00000 -0.00009 -0.00009 -0.91407 D65 -3.08651 0.00001 0.00000 -0.00012 -0.00012 -3.08663 D66 1.12284 0.00000 0.00000 -0.00008 -0.00008 1.12276 D67 1.12326 -0.00000 0.00000 -0.00021 -0.00021 1.12305 D68 -1.04927 0.00001 0.00000 -0.00023 -0.00023 -1.04950 D69 -3.12310 -0.00000 0.00000 -0.00019 -0.00019 -3.12330 D70 -3.07206 -0.00000 0.00000 -0.00031 -0.00031 -3.07237 D71 1.10130 -0.00001 0.00000 -0.00045 -0.00045 1.10085 D72 -0.96217 -0.00000 0.00000 -0.00025 -0.00025 -0.96241 D73 1.09154 0.00000 0.00000 -0.00028 -0.00028 1.09126 D74 -1.01828 -0.00000 0.00000 -0.00042 -0.00042 -1.01870 D75 -3.08175 0.00000 0.00000 -0.00022 -0.00022 -3.08197 D76 -0.96608 0.00000 0.00000 -0.00015 -0.00015 -0.96623 D77 -3.07590 -0.00000 0.00000 -0.00029 -0.00029 -3.07620 D78 1.14381 0.00000 0.00000 -0.00009 -0.00009 1.14372 D79 -1.86047 -0.00002 0.00000 -0.00035 -0.00035 -1.86082 D80 1.26115 -0.00001 0.00000 -0.00025 -0.00025 1.26090 D81 0.28994 -0.00001 0.00000 -0.00027 -0.00027 0.28966 D82 -2.87163 0.00000 0.00000 -0.00017 -0.00017 -2.87179 D83 2.37746 -0.00002 0.00000 -0.00034 -0.00034 2.37712 D84 -0.78411 -0.00001 0.00000 -0.00023 -0.00023 -0.78434 D85 -2.94596 0.00001 0.00000 -0.00053 -0.00053 -2.94649 D86 1.34276 0.00002 0.00000 -0.00037 -0.00037 1.34240 D87 1.20027 -0.00001 0.00000 -0.00065 -0.00065 1.19962 D88 -0.79419 -0.00000 0.00000 -0.00048 -0.00048 -0.79467 D89 -0.87591 0.00000 0.00000 -0.00059 -0.00059 -0.87650 D90 -2.87037 0.00001 0.00000 -0.00042 -0.00042 -2.87079 D91 -2.25032 -0.00001 0.00000 -0.00428 -0.00428 -2.25459 D92 0.90598 -0.00001 0.00000 -0.00442 -0.00442 0.90156 D93 -0.10073 -0.00001 0.00000 -0.00405 -0.00405 -0.10478 D94 3.05557 -0.00001 0.00000 -0.00419 -0.00419 3.05138 D95 1.92542 -0.00002 0.00000 -0.00442 -0.00442 1.92100 D96 -1.20147 -0.00002 0.00000 -0.00456 -0.00456 -1.20603 D97 -3.10681 -0.00001 0.00000 -0.00008 -0.00008 -3.10689 D98 0.01528 0.00000 0.00000 0.00002 0.00002 0.01530 D99 2.84863 0.00005 0.00000 -0.00517 -0.00496 2.84368 D100 3.12438 0.00004 0.00000 0.00038 0.00016 3.12455 D101 -0.27891 0.00005 0.00000 -0.00531 -0.00509 -0.28400 D102 -0.00316 0.00004 0.00000 0.00024 0.00003 -0.00313 D103 0.34554 -0.00003 0.00000 0.03848 0.03846 0.38400 D104 -0.26164 -0.00001 0.00000 0.00677 0.00675 -0.25488 D105 -2.64668 0.00001 0.00000 0.03167 0.03192 -2.61477 D106 0.01873 0.00000 0.00000 -0.00001 -0.00001 0.01872 Item Value Threshold Converged? Maximum Force 0.000153 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.106748 0.010000 NO RMS Displacement 0.032134 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531295 0.000000 3 C 1.531856 2.550995 0.000000 4 C 2.565748 1.546431 3.934307 0.000000 5 N 2.448178 3.820900 1.452793 5.013563 0.000000 6 C 3.889737 2.511020 5.059585 1.530186 6.297143 7 N 3.038548 2.474409 4.421678 1.458746 5.302840 8 C 3.638929 4.888496 2.357228 6.188995 1.279971 9 O 4.778961 3.383778 5.891187 2.438858 7.154504 10 O 4.355589 3.025455 5.389383 2.400584 6.637356 11 N 4.744775 6.117963 3.655951 7.303813 2.323339 12 N 4.347803 5.298172 2.848553 6.753883 2.403096 13 C 16.905891 15.454822 17.678323 14.799757 19.041202 14 C 18.291538 16.825288 19.020751 16.209934 20.400651 15 C 16.281525 14.860348 16.978058 14.307979 18.325948 16 C 19.021132 17.541902 19.819885 16.835282 21.203036 17 N 18.244720 16.762013 18.877847 16.257275 20.281799 18 C 14.911341 13.512960 15.642989 12.934925 16.969754 19 O 19.265878 17.765410 20.053825 17.064696 21.455685 20 O 19.484692 18.031802 20.351633 17.245461 21.706303 21 O 14.657760 13.317041 15.391619 12.747576 16.673452 22 O 14.052073 12.613160 14.811668 12.002668 16.166812 23 H 1.098391 2.165935 2.149442 2.825299 2.664805 24 H 1.094062 2.162467 2.155135 2.772831 2.675909 25 H 2.170847 1.097344 2.813854 2.163485 4.142653 26 H 2.170493 1.100596 2.774625 2.159222 4.120089 27 H 2.158182 2.775766 1.104593 4.200753 2.114878 28 H 2.160559 2.758934 1.108780 4.218958 2.133234 29 H 2.748009 2.155049 4.196197 1.097133 5.094751 30 H 3.908451 3.357771 5.356981 2.038682 6.162997 31 H 3.535636 2.771572 4.722128 2.025116 5.705704 32 H 5.255174 3.849261 6.219089 3.228965 7.517969 33 H 4.659210 6.134890 3.845609 7.160995 2.396754 34 H 5.530331 6.857773 4.338355 8.094048 3.083527 35 H 5.184872 6.131302 3.728135 7.579375 3.187409 36 H 4.006185 4.706086 2.502038 6.220117 2.614683 37 H 17.081937 15.653764 17.927216 14.911990 19.263750 38 H 16.289235 14.814757 17.072905 14.145373 18.453051 39 H 18.920664 17.477340 19.639498 16.874733 21.001754 40 H 16.952044 15.563243 17.638676 15.021875 18.961316 41 H 16.279152 14.843378 16.893578 14.386592 18.262680 42 H 19.205403 17.722102 19.811368 17.241915 21.218623 43 H 17.964287 16.462364 18.605866 15.945012 20.024600 44 H 19.964397 18.505972 20.865230 17.674333 22.221224 45 H 13.196445 11.776860 13.982673 11.146553 15.320020 6 7 8 9 10 6 C 0.000000 7 N 2.486478 0.000000 8 C 7.387718 6.542079 0.000000 9 O 1.212465 2.831806 8.243023 0.000000 10 O 1.356701 3.664599 7.629874 2.253087 0.000000 11 N 8.589099 7.560801 1.401725 9.472254 8.828571 12 N 7.756255 7.244245 1.396582 8.562372 7.901043 13 C 13.307262 15.579199 19.825830 12.869874 12.614111 14 C 14.705340 16.975616 21.158775 14.230929 14.034499 15 C 12.841771 15.204454 19.048530 12.519528 12.030093 16 C 15.324744 17.496716 22.016065 14.766066 14.751977 17 N 14.743478 17.040257 20.984624 14.246739 14.088870 18 C 11.491080 13.860350 17.712932 11.230010 10.638976 19 O 15.543500 17.657846 22.275175 14.904949 15.058132 20 O 15.758098 17.896329 22.554535 15.233056 15.165828 21 O 11.360961 13.743763 17.400538 11.222337 10.409997 22 O 10.522330 12.855753 16.947700 10.164145 9.771445 23 H 4.166130 3.449025 3.817014 5.202502 4.410726 24 H 4.221232 2.678027 3.935464 4.947701 4.944757 25 H 2.641561 3.404902 5.047764 3.631588 2.642706 26 H 2.777926 2.692290 5.095280 3.302607 3.495511 27 H 5.193091 4.520478 2.771368 5.837407 5.672877 28 H 5.123789 5.007209 2.633541 6.030512 5.184839 29 H 2.132719 2.084948 6.278676 3.181060 2.536950 30 H 2.733025 1.019132 7.423982 2.931208 3.871259 31 H 2.593023 1.020551 6.887807 2.541086 3.911096 32 H 1.880258 4.351335 8.475979 2.282571 0.976071 33 H 8.541514 7.282937 1.990025 9.421835 8.859262 34 H 9.357475 8.283224 2.031346 10.181167 9.643566 35 H 8.551967 8.147740 2.034019 9.405462 8.583797 36 H 7.080897 6.830336 2.038144 7.864141 7.169877 37 H 13.440546 15.666037 20.089295 13.021345 12.747192 38 H 12.635803 14.865525 19.259113 12.125850 12.023575 39 H 15.387196 17.691137 21.739901 14.975310 14.649267 40 H 13.583830 15.964050 19.662440 13.328539 12.707579 41 H 12.911757 15.301206 18.937744 12.573030 12.109597 42 H 15.728251 18.027107 21.901103 15.226927 15.072569 43 H 14.420568 16.664138 20.746339 13.852604 13.847447 44 H 16.188255 18.258907 23.098289 15.611716 15.660348 45 H 9.684496 12.027548 16.114948 9.381790 8.895483 11 12 13 14 15 11 N 0.000000 12 N 2.323902 0.000000 13 C 21.103769 19.664444 0.000000 14 C 22.453595 20.945372 1.546304 0.000000 15 C 20.310999 18.835850 1.536465 2.548789 0.000000 16 C 23.316359 21.856316 2.507653 1.530745 3.882651 17 N 22.305520 20.683280 2.469702 1.458178 2.980917 18 C 18.955732 17.550047 2.553465 3.913598 1.511247 19 O 23.597544 22.100261 3.378165 2.435770 4.755252 20 O 23.825962 22.460754 3.016031 2.397490 4.367887 21 O 18.600827 17.263311 3.571631 4.880537 2.428366 22 O 18.219263 16.803224 2.889388 4.314662 2.382908 23 H 4.738758 4.664124 16.984953 18.405572 16.324079 24 H 4.891799 4.812242 17.472874 18.860747 16.924964 25 H 6.312908 5.267877 14.905620 16.271830 14.224351 26 H 6.394520 5.338157 15.475737 16.798201 14.921843 27 H 4.105402 2.951774 17.712515 19.013557 17.051321 28 H 3.956027 2.727102 17.195755 18.526121 16.418942 29 H 7.277293 6.960955 14.945013 16.394492 14.417405 30 H 8.375695 8.188316 15.344106 16.760340 15.036381 31 H 7.978183 7.462102 15.386572 16.740457 15.059368 32 H 9.709741 8.656995 11.676596 13.086487 11.113375 33 H 1.014468 3.193272 21.309682 22.687516 20.561344 34 H 1.015845 2.512881 21.844359 23.170040 21.050472 35 H 2.459561 1.013697 20.162173 21.435068 19.274791 36 H 3.219297 1.011768 18.725664 19.990810 17.893608 37 H 21.341509 19.997957 1.095562 2.167577 2.175947 38 H 20.556156 19.105595 1.096320 2.165981 2.166069 39 H 23.015426 21.520520 2.157826 1.096965 2.750565 40 H 20.899227 19.447715 2.183773 2.832556 1.093725 41 H 20.222537 18.649505 2.150150 2.727541 1.096413 42 H 23.225624 21.569462 3.351554 2.040166 3.833811 43 H 22.084612 20.450324 2.790763 2.025516 3.507716 44 H 24.373385 23.031620 3.841105 3.228459 5.266208 45 H 17.369872 16.007976 3.791850 5.257542 3.206787 16 17 18 19 20 16 C 0.000000 17 N 2.488111 0.000000 18 C 5.060854 4.351775 0.000000 19 O 1.211634 2.827870 5.878178 0.000000 20 O 1.354740 3.663903 5.416023 2.254974 0.000000 21 O 6.038385 5.394647 1.210940 6.946485 6.220909 22 O 5.249442 4.606078 1.360643 5.843912 5.741239 23 H 19.156366 18.424843 14.913700 19.464255 19.558057 24 H 19.521827 18.835161 15.560576 19.727260 19.972022 25 H 17.064123 16.188065 12.871922 17.333627 17.565098 26 H 17.491173 16.659725 13.630608 17.644953 18.047977 27 H 19.788560 18.805850 15.763575 19.959534 20.378208 28 H 19.392730 18.358295 15.089685 19.664364 19.937876 29 H 17.038315 16.517813 12.998300 17.336191 17.376617 30 H 17.218765 16.903576 13.683643 17.388554 17.555499 31 H 17.230977 16.745820 13.766897 17.327038 17.687408 32 H 13.799515 13.129625 9.740837 14.094399 14.235265 33 H 23.506080 22.593920 19.181448 23.788987 23.974315 34 H 24.037139 22.975927 19.718844 24.290207 24.582726 35 H 22.394309 21.161138 17.992339 22.670176 22.997966 36 H 20.910526 19.707487 16.625597 21.148047 21.535173 37 H 2.669710 3.405363 2.837356 3.668568 2.658510 38 H 2.765360 2.711579 2.770658 3.292165 3.464652 39 H 2.134305 2.085643 4.185825 3.178494 2.537784 40 H 4.196646 3.403083 2.108766 5.214497 4.470806 41 H 4.168349 2.576535 2.131236 4.864187 4.919893 42 H 2.765423 1.018755 5.269574 2.973555 3.895777 43 H 2.574543 1.020551 4.690841 2.506632 3.893095 44 H 1.880964 4.354287 6.249452 2.290358 0.976344 45 H 6.155131 5.577851 1.877598 6.754033 6.557169 21 22 23 24 25 21 O 0.000000 22 O 2.250835 0.000000 23 H 14.577100 14.121885 0.000000 24 H 15.346693 14.650228 1.757931 0.000000 25 H 12.628752 12.036154 2.506066 3.072795 0.000000 26 H 13.525591 12.667281 3.077816 2.539034 1.762177 27 H 15.592390 14.874397 3.059034 2.500706 3.148035 28 H 14.800331 14.318689 2.506154 3.064572 2.567561 29 H 12.717519 12.141194 2.559112 3.024863 2.519554 30 H 13.564695 12.675678 4.130176 3.524197 4.176329 31 H 13.736795 12.700779 4.164650 3.163684 3.694975 32 H 9.563302 8.839452 5.369890 5.825422 3.434172 33 H 18.820393 18.427000 4.566060 4.630403 6.455820 34 H 19.391744 18.966437 5.642688 5.613120 7.074735 35 H 17.662360 17.302776 5.363778 5.705914 5.989811 36 H 16.361342 15.873664 4.416256 4.618527 4.558580 37 H 3.629787 3.248083 17.109834 17.625068 15.129239 38 H 3.919618 2.555324 16.420677 16.817097 14.313921 39 H 4.953984 4.878536 18.988059 19.523586 16.883146 40 H 2.544407 3.285638 16.941962 17.626641 14.889093 41 H 3.057946 2.712596 16.375449 16.943673 14.185524 42 H 6.249652 5.606945 19.394783 19.803174 17.138837 43 H 5.830130 4.648498 18.195074 18.514011 15.937205 44 H 7.076143 6.449383 20.056458 20.409122 18.085903 45 H 2.270171 0.975739 13.231892 13.801809 11.193397 26 27 28 29 30 26 H 0.000000 27 H 2.543018 0.000000 28 H 3.061253 1.768050 0.000000 29 H 3.054013 4.710588 4.412023 0.000000 30 H 3.654499 5.520546 5.917207 2.328573 0.000000 31 H 2.573848 4.581975 5.311829 2.917384 1.618239 32 H 4.138926 6.410471 5.968349 3.454949 4.476563 33 H 6.479956 4.367926 4.334868 7.066327 8.026510 34 H 7.010705 4.579645 4.649369 8.149105 9.127987 35 H 6.237571 3.931682 3.437659 7.708060 9.072523 36 H 4.684890 2.504831 2.121397 6.499893 7.795037 37 H 15.731569 18.009307 17.470474 14.996060 15.366519 38 H 14.783603 17.060203 16.634100 14.348644 14.631686 39 H 17.496405 19.674590 19.107213 17.008630 17.475070 40 H 15.675673 17.758614 17.043241 15.073542 15.791421 41 H 14.843513 16.914968 16.309066 14.558941 15.199358 42 H 17.604038 19.725316 19.278552 17.512176 17.901141 43 H 16.306538 18.485327 18.129518 16.260284 16.526635 44 H 18.501498 20.871631 20.492535 17.823088 17.886130 45 H 11.879203 14.085246 13.491992 11.245249 11.841387 31 32 33 34 35 31 H 0.000000 32 H 4.439535 0.000000 33 H 7.765729 9.777076 0.000000 34 H 8.618644 10.500042 1.675084 0.000000 35 H 8.407274 9.331210 3.448507 2.519872 0.000000 36 H 6.990229 7.871276 4.000772 3.508259 1.679912 37 H 15.520330 11.830256 21.502599 22.113979 20.504473 38 H 14.623037 11.070062 20.751866 21.280455 19.642385 39 H 17.500023 13.717427 23.258043 23.745987 21.974250 40 H 15.867170 11.817001 21.155707 21.653325 19.847341 41 H 15.108052 11.182499 20.519805 20.925185 19.076210 42 H 17.719986 14.113636 23.531590 23.883877 22.034478 43 H 16.319053 12.877565 22.363202 22.737275 20.965046 44 H 18.026980 14.730061 24.497773 25.128233 23.597670 45 H 11.917302 7.978738 17.559832 18.135558 16.507088 36 37 38 39 40 36 H 0.000000 37 H 19.080791 0.000000 38 H 18.164385 1.764528 0.000000 39 H 20.570023 2.504944 3.059634 0.000000 40 H 18.514151 2.519007 3.081031 2.587962 0.000000 41 H 17.687586 3.064994 2.513434 3.020838 1.769215 42 H 20.587739 4.177089 3.679996 2.312732 4.058726 43 H 19.472575 3.727112 2.624557 2.914087 4.144186 44 H 22.111253 3.458665 4.107327 3.456648 5.429685 45 H 15.093126 3.998662 3.467027 5.773854 3.975240 41 42 43 44 45 41 H 0.000000 42 H 3.405123 0.000000 43 H 3.079313 1.619900 0.000000 44 H 5.792809 4.513411 4.420479 0.000000 45 H 3.562155 6.575364 5.612126 7.242879 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.948767 0.578968 -0.296745 2 6 0 6.485297 0.674178 0.143773 3 6 0 8.727728 -0.499407 0.462801 4 6 0 5.712890 1.807244 -0.571066 5 7 0 10.102671 -0.547326 -0.003938 6 6 0 4.224112 1.698407 -0.234666 7 7 0 6.270370 3.110980 -0.228386 8 6 0 10.842451 -1.533543 0.340197 9 8 0 3.621510 2.438291 0.513340 10 8 0 3.629719 0.648649 -0.855424 11 7 0 12.122364 -1.676468 -0.213180 12 7 0 10.540803 -2.551569 1.247431 13 6 0 -8.935170 -0.280598 -0.242364 14 6 0 -10.292962 -0.545436 0.448518 15 6 0 -8.185913 -1.589844 -0.534273 16 6 0 -11.050597 0.776992 0.591179 17 7 0 -10.094027 -1.220045 1.725863 18 6 0 -6.809269 -1.386867 -1.123782 19 8 0 -11.203679 1.379297 1.631300 20 8 0 -11.522819 1.227903 -0.595836 21 8 0 -6.378629 -1.919605 -2.122338 22 8 0 -6.059633 -0.524521 -0.385029 23 1 0 8.000356 0.354536 -1.370724 24 1 0 8.441819 1.545322 -0.155216 25 1 0 5.969143 -0.275612 -0.045034 26 1 0 6.428803 0.852401 1.228373 27 1 0 8.687104 -0.273581 1.543300 28 1 0 8.209659 -1.471130 0.333373 29 1 0 5.816271 1.658032 -1.653077 30 1 0 5.837736 3.828139 -0.809024 31 1 0 5.988465 3.338008 0.725822 32 1 0 2.700447 0.644833 -0.556839 33 1 0 12.360940 -0.848290 -0.748296 34 1 0 12.838195 -1.886925 0.476192 35 1 0 10.936653 -3.453091 1.006302 36 1 0 9.562321 -2.620045 1.495537 37 1 0 -9.108122 0.275572 -1.170275 38 1 0 -8.323670 0.355532 0.408269 39 1 0 -10.888076 -1.197544 -0.202578 40 1 0 -8.744875 -2.216259 -1.235272 41 1 0 -8.085258 -2.146567 0.404902 42 1 0 -10.989388 -1.552306 2.080535 43 1 0 -9.776260 -0.529640 2.406957 44 1 0 -11.958600 2.082376 -0.413575 45 1 0 -5.194683 -0.473440 -0.833713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4883834 0.0209426 0.0205174 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1474.0467515342 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14277666 A.U. after 11 cycles Convg = 0.4515D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000153708 RMS 0.000023909 Step number 52 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 1.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00014 0.00052 0.00132 0.00186 Eigenvalues --- 0.00228 0.00237 0.00239 0.00308 0.00344 Eigenvalues --- 0.00383 0.00404 0.00588 0.01157 0.01539 Eigenvalues --- 0.02070 0.02764 0.02879 0.03008 0.03040 Eigenvalues --- 0.03265 0.03420 0.03542 0.03594 0.03663 Eigenvalues --- 0.03736 0.03890 0.03969 0.04192 0.04299 Eigenvalues --- 0.04577 0.04615 0.04658 0.04676 0.04742 Eigenvalues --- 0.04768 0.04843 0.05031 0.05346 0.05444 Eigenvalues --- 0.05756 0.06001 0.06119 0.06582 0.06641 Eigenvalues --- 0.07069 0.08093 0.08300 0.08340 0.09778 Eigenvalues --- 0.11468 0.12037 0.12212 0.12265 0.13144 Eigenvalues --- 0.13380 0.14109 0.15323 0.15739 0.15862 Eigenvalues --- 0.15943 0.16004 0.16021 0.16041 0.16088 Eigenvalues --- 0.16145 0.16544 0.16936 0.17388 0.17763 Eigenvalues --- 0.19399 0.19557 0.21688 0.21929 0.22196 Eigenvalues --- 0.22261 0.23171 0.24249 0.24748 0.24954 Eigenvalues --- 0.25026 0.25358 0.25644 0.26710 0.27256 Eigenvalues --- 0.27391 0.27437 0.27603 0.27860 0.28125 Eigenvalues --- 0.29373 0.33726 0.34244 0.34278 0.34298 Eigenvalues --- 0.34313 0.34369 0.34386 0.34396 0.34423 Eigenvalues --- 0.34434 0.34464 0.34508 0.34786 0.35701 Eigenvalues --- 0.36730 0.37620 0.38005 0.43990 0.43996 Eigenvalues --- 0.44014 0.44215 0.45947 0.46513 0.53049 Eigenvalues --- 0.59148 0.60997 0.61175 0.62226 0.63433 Eigenvalues --- 0.66875 0.75192 0.76801 0.78629 0.87919 Eigenvalues --- 0.91166 0.93913 0.94537 1.003771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.137 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03408770 RMS(Int)= 0.00022256 Iteration 2 RMS(Cart)= 0.00078486 RMS(Int)= 0.00004962 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00004962 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89373 0.00001 0.00000 -0.00005 -0.00005 2.89368 R2 2.89479 0.00001 0.00000 0.00005 0.00005 2.89484 R3 2.07566 0.00000 0.00000 0.00002 0.00002 2.07568 R4 2.06748 -0.00000 0.00000 0.00001 0.00001 2.06749 R5 2.92233 0.00001 0.00000 0.00005 0.00005 2.92238 R6 2.07368 0.00000 0.00000 0.00002 0.00002 2.07370 R7 2.07983 -0.00000 0.00000 -0.00002 -0.00002 2.07981 R8 2.74538 0.00002 0.00000 -0.00013 -0.00013 2.74525 R9 2.08738 -0.00002 0.00000 -0.00003 -0.00003 2.08735 R10 2.09529 -0.00000 0.00000 0.00007 0.00007 2.09536 R11 2.89163 0.00003 0.00000 -0.00012 -0.00012 2.89152 R12 2.75663 -0.00001 0.00000 0.00000 0.00000 2.75663 R13 2.07328 -0.00000 0.00000 -0.00002 -0.00002 2.07326 R14 2.41880 0.00001 0.00000 0.00005 0.00005 2.41884 R15 2.29123 -0.00001 0.00000 -0.00003 -0.00003 2.29120 R16 2.56379 -0.00002 0.00000 0.00010 0.00010 2.56389 R17 1.92588 -0.00000 0.00000 -0.00001 -0.00001 1.92587 R18 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 R19 2.64888 -0.00004 0.00000 -0.00003 -0.00003 2.64884 R20 2.63916 0.00003 0.00000 -0.00019 -0.00019 2.63897 R21 1.84451 0.00004 0.00000 -0.00005 -0.00010 1.84441 R22 16.81003 0.00003 0.00000 0.03642 0.03648 16.84650 R23 1.91707 0.00000 0.00000 -0.00003 -0.00003 1.91704 R24 1.91967 0.00000 0.00000 -0.00004 -0.00004 1.91963 R25 1.91561 -0.00002 0.00000 -0.00001 -0.00001 1.91560 R26 1.91196 -0.00002 0.00000 -0.00001 -0.00001 1.91195 R27 2.92209 -0.00002 0.00000 -0.00006 -0.00006 2.92203 R28 2.90350 -0.00000 0.00000 -0.00011 -0.00011 2.90339 R29 2.07031 -0.00000 0.00000 -0.00002 -0.00002 2.07029 R30 2.07175 -0.00000 0.00000 -0.00001 -0.00001 2.07173 R31 2.89269 0.00006 0.00000 -0.00009 -0.00009 2.89260 R32 2.75556 -0.00001 0.00000 0.00008 0.00008 2.75564 R33 2.07296 0.00001 0.00000 0.00001 0.00001 2.07297 R34 2.85584 0.00001 0.00000 0.00009 0.00009 2.85593 R35 2.06684 0.00001 0.00000 0.00002 0.00002 2.06686 R36 2.07192 0.00000 0.00000 0.00002 0.00002 2.07194 R37 2.28966 0.00001 0.00000 -0.00005 -0.00005 2.28961 R38 2.56009 -0.00009 0.00000 0.00033 0.00033 2.56042 R39 1.92517 -0.00001 0.00000 0.00001 0.00001 1.92518 R40 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 R41 2.28834 0.00002 0.00000 0.00001 0.00001 2.28835 R42 2.57124 -0.00015 0.00000 -0.00013 -0.00013 2.57111 R43 1.84502 -0.00000 0.00000 -0.00006 -0.00006 1.84497 R44 16.70414 -0.00002 0.00000 0.04974 0.04968 16.75383 R45 1.84388 -0.00003 0.00000 -0.00004 0.00002 1.84390 A1 1.96830 -0.00001 0.00000 -0.00001 -0.00001 1.96828 A2 1.91652 0.00000 0.00000 -0.00003 -0.00003 1.91648 A3 1.91619 0.00001 0.00000 0.00014 0.00014 1.91633 A4 1.89346 0.00000 0.00000 -0.00008 -0.00008 1.89338 A5 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A6 1.86063 -0.00000 0.00000 -0.00001 -0.00001 1.86062 A7 1.97135 0.00002 0.00000 0.00001 0.00001 1.97137 A8 1.92434 -0.00001 0.00000 -0.00006 -0.00006 1.92427 A9 1.92050 -0.00000 0.00000 0.00008 0.00008 1.92059 A10 1.89621 -0.00000 0.00000 -0.00008 -0.00008 1.89613 A11 1.88730 -0.00000 0.00000 0.00003 0.00003 1.88733 A12 1.86040 0.00000 0.00000 0.00002 0.00002 1.86041 A13 1.92323 0.00000 0.00000 0.00006 0.00006 1.92329 A14 1.89906 0.00001 0.00000 0.00005 0.00005 1.89911 A15 1.89808 -0.00001 0.00000 -0.00018 -0.00018 1.89790 A16 1.93458 -0.00002 0.00000 -0.00024 -0.00024 1.93434 A17 1.95605 0.00002 0.00000 0.00037 0.00037 1.95642 A18 1.85060 0.00000 0.00000 -0.00008 -0.00008 1.85052 A19 1.90946 -0.00002 0.00000 0.00001 0.00001 1.90947 A20 1.93410 0.00001 0.00000 0.00003 0.00003 1.93413 A21 1.88511 0.00000 0.00000 -0.00012 -0.00012 1.88499 A22 1.96465 0.00000 0.00000 0.00015 0.00015 1.96480 A23 1.87425 0.00000 0.00000 -0.00006 -0.00006 1.87419 A24 1.89359 0.00000 0.00000 -0.00003 -0.00003 1.89356 A25 2.07834 0.00007 0.00000 0.00025 0.00025 2.07859 A26 2.18435 -0.00000 0.00000 0.00016 0.00016 2.18452 A27 1.96136 0.00001 0.00000 -0.00016 -0.00016 1.96119 A28 2.13732 -0.00000 0.00000 -0.00000 -0.00000 2.13732 A29 1.91012 0.00000 0.00000 -0.00001 -0.00001 1.91011 A30 1.88904 -0.00001 0.00000 0.00010 0.00010 1.88914 A31 1.83268 0.00001 0.00000 0.00004 0.00004 1.83272 A32 2.09458 -0.00000 0.00000 -0.00010 -0.00010 2.09448 A33 2.22871 0.00004 0.00000 0.00011 0.00011 2.22882 A34 1.95989 -0.00004 0.00000 -0.00000 -0.00000 1.95989 A35 1.85477 -0.00012 0.00000 -0.00008 0.00010 1.85486 A36 2.13070 -0.00008 0.00000 -0.01096 -0.01109 2.11961 A37 0.33110 0.00004 0.00000 -0.00052 -0.00036 0.33074 A38 1.91744 -0.00000 0.00000 0.00003 0.00003 1.91746 A39 1.97866 -0.00001 0.00000 0.00012 0.00012 1.97877 A40 1.94054 -0.00001 0.00000 0.00014 0.00014 1.94067 A41 1.99260 -0.00000 0.00000 0.00005 0.00005 1.99266 A42 2.00151 0.00000 0.00000 0.00000 0.00000 2.00151 A43 1.95605 0.00001 0.00000 0.00007 0.00007 1.95612 A44 1.94673 -0.00001 0.00000 0.00002 0.00002 1.94675 A45 1.90366 0.00000 0.00000 -0.00006 -0.00006 1.90360 A46 1.90075 0.00000 0.00000 0.00009 0.00009 1.90083 A47 1.92693 -0.00000 0.00000 0.00003 0.00003 1.92696 A48 1.91260 0.00001 0.00000 0.00002 0.00002 1.91261 A49 1.87145 -0.00000 0.00000 -0.00010 -0.00010 1.87135 A50 1.90528 0.00002 0.00000 0.00025 0.00025 1.90553 A51 1.92925 0.00001 0.00000 0.00005 0.00005 1.92930 A52 1.88914 -0.00001 0.00000 -0.00006 -0.00006 1.88908 A53 1.96661 -0.00002 0.00000 -0.00011 -0.00011 1.96650 A54 1.87588 -0.00001 0.00000 -0.00009 -0.00009 1.87578 A55 1.89539 0.00001 0.00000 -0.00004 -0.00004 1.89535 A56 1.98655 0.00002 0.00000 0.00010 0.00010 1.98665 A57 1.93969 -0.00001 0.00000 0.00011 0.00011 1.93980 A58 1.89094 0.00000 0.00000 0.00014 0.00014 1.89108 A59 1.86759 -0.00000 0.00000 -0.00007 -0.00007 1.86752 A60 1.89517 -0.00001 0.00000 -0.00001 -0.00001 1.89516 A61 1.88085 -0.00000 0.00000 -0.00030 -0.00030 1.88056 A62 2.17973 -0.00001 0.00000 0.00014 0.00014 2.17986 A63 1.95887 0.00002 0.00000 -0.00003 -0.00003 1.95885 A64 2.14441 -0.00001 0.00000 -0.00011 -0.00011 2.14430 A65 1.91341 -0.00001 0.00000 -0.00015 -0.00015 1.91327 A66 1.89032 -0.00001 0.00000 -0.00013 -0.00013 1.89019 A67 1.83584 0.00000 0.00000 -0.00013 -0.00013 1.83571 A68 2.19756 -0.00002 0.00000 -0.00011 -0.00011 2.19745 A69 1.95541 0.00004 0.00000 0.00015 0.00015 1.95556 A70 2.13012 -0.00002 0.00000 -0.00004 -0.00004 2.13008 A71 1.85804 0.00002 0.00000 -0.00010 -0.00010 1.85794 A72 2.23863 -0.00008 0.00000 -0.02089 -0.02077 2.21786 A73 1.84616 -0.00009 0.00000 -0.00003 -0.00004 1.84612 A74 0.46380 0.00001 0.00000 -0.01489 -0.01476 0.44904 A75 2.82393 -0.00004 0.00000 -0.00105 -0.00122 2.82271 A76 2.66182 -0.00001 0.00000 0.01648 0.01635 2.67817 D1 3.09274 0.00000 0.00000 0.00169 0.00169 3.09443 D2 -1.06535 0.00000 0.00000 0.00155 0.00155 -1.06380 D3 0.98187 -0.00000 0.00000 0.00158 0.00158 0.98345 D4 -1.07659 0.00000 0.00000 0.00156 0.00156 -1.07503 D5 1.04851 -0.00000 0.00000 0.00142 0.00142 1.04993 D6 3.09572 -0.00000 0.00000 0.00145 0.00145 3.09717 D7 0.96371 0.00000 0.00000 0.00160 0.00160 0.96531 D8 3.08880 0.00000 0.00000 0.00146 0.00146 3.09026 D9 -1.14717 -0.00000 0.00000 0.00149 0.00149 -1.14568 D10 3.13512 0.00001 0.00000 0.00031 0.00031 3.13543 D11 -1.02366 -0.00001 0.00000 0.00010 0.00010 -1.02357 D12 0.98469 -0.00001 0.00000 -0.00007 -0.00007 0.98462 D13 1.00819 0.00001 0.00000 0.00042 0.00042 1.00861 D14 3.13260 -0.00000 0.00000 0.00020 0.00020 3.13280 D15 -1.14223 -0.00000 0.00000 0.00004 0.00004 -1.14220 D16 -1.01301 0.00001 0.00000 0.00048 0.00048 -1.01254 D17 1.11139 -0.00000 0.00000 0.00026 0.00026 1.11165 D18 3.11975 -0.00000 0.00000 0.00010 0.00010 3.11984 D19 2.99419 -0.00001 0.00000 -0.00057 -0.00057 2.99362 D20 -1.11270 -0.00001 0.00000 -0.00034 -0.00034 -1.11304 D21 0.95926 -0.00000 0.00000 -0.00043 -0.00043 0.95883 D22 0.85333 -0.00000 0.00000 -0.00044 -0.00044 0.85289 D23 3.02963 -0.00001 0.00000 -0.00022 -0.00022 3.02941 D24 -1.18160 0.00000 0.00000 -0.00030 -0.00030 -1.18190 D25 -1.15936 -0.00000 0.00000 -0.00043 -0.00043 -1.15979 D26 1.01694 -0.00000 0.00000 -0.00021 -0.00021 1.01674 D27 3.08890 0.00001 0.00000 -0.00030 -0.00030 3.08861 D28 -2.92951 0.00006 0.00000 0.00452 0.00452 -2.92499 D29 1.25050 0.00006 0.00000 0.00456 0.00456 1.25506 D30 -0.81331 0.00006 0.00000 0.00458 0.00458 -0.80873 D31 1.85860 -0.00000 0.00000 0.00066 0.00066 1.85926 D32 -1.26439 -0.00000 0.00000 0.00094 0.00094 -1.26345 D33 -0.29981 -0.00001 0.00000 0.00050 0.00050 -0.29931 D34 2.86038 -0.00001 0.00000 0.00079 0.00079 2.86117 D35 -2.38280 -0.00001 0.00000 0.00049 0.00049 -2.38231 D36 0.77740 -0.00001 0.00000 0.00077 0.00077 0.77817 D37 3.00082 0.00000 0.00000 -0.00104 -0.00104 2.99977 D38 -1.29421 0.00000 0.00000 -0.00095 -0.00095 -1.29516 D39 -1.13771 -0.00001 0.00000 -0.00090 -0.00090 -1.13860 D40 0.85045 -0.00001 0.00000 -0.00080 -0.00080 0.84965 D41 0.93399 -0.00001 0.00000 -0.00090 -0.00090 0.93309 D42 2.92215 -0.00001 0.00000 -0.00080 -0.00080 2.92135 D43 3.02091 -0.00001 0.00000 -0.00031 -0.00031 3.02060 D44 -0.12338 -0.00001 0.00000 -0.00031 -0.00031 -0.12368 D45 3.10785 -0.00001 0.00000 0.00161 0.00176 3.10961 D46 -2.97365 0.00000 0.00000 0.01807 0.01793 -2.95572 D47 -0.01571 -0.00001 0.00000 0.00189 0.00203 -0.01369 D48 0.18597 0.00000 0.00000 0.01834 0.01820 0.20417 D49 0.15365 0.00000 0.00000 -0.00057 -0.00057 0.15308 D50 2.33662 -0.00002 0.00000 -0.00028 -0.00028 2.33633 D51 -2.98563 0.00000 0.00000 -0.00058 -0.00058 -2.98621 D52 -0.80267 -0.00002 0.00000 -0.00029 -0.00029 -0.80296 D53 2.54360 -0.00002 0.00000 -0.00049 -0.00049 2.54310 D54 0.25266 -0.00003 0.00000 -0.00065 -0.00065 0.25202 D55 -0.60052 -0.00002 0.00000 -0.00049 -0.00049 -0.60101 D56 -2.89145 -0.00003 0.00000 -0.00064 -0.00064 -2.89209 D57 2.63033 -0.00001 0.00000 -0.05547 -0.05559 2.57474 D58 0.03807 -0.00000 0.00000 -0.00107 -0.00108 0.03699 D59 -0.86842 -0.00001 0.00000 -0.06255 -0.06250 -0.93092 D60 -0.23548 -0.00001 0.00000 -0.00237 -0.00241 -0.23789 D61 -3.04708 0.00000 0.00000 0.00035 0.00035 -3.04673 D62 1.06355 0.00001 0.00000 0.00028 0.00028 1.06383 D63 -1.01024 0.00000 0.00000 0.00034 0.00034 -1.00991 D64 -0.91407 -0.00000 0.00000 0.00036 0.00036 -0.91372 D65 -3.08663 0.00001 0.00000 0.00029 0.00029 -3.08634 D66 1.12276 -0.00000 0.00000 0.00035 0.00035 1.12311 D67 1.12305 -0.00000 0.00000 0.00025 0.00025 1.12331 D68 -1.04950 0.00001 0.00000 0.00019 0.00019 -1.04931 D69 -3.12330 -0.00000 0.00000 0.00025 0.00025 -3.12305 D70 -3.07237 -0.00000 0.00000 -0.00064 -0.00064 -3.07301 D71 1.10085 -0.00000 0.00000 -0.00070 -0.00070 1.10015 D72 -0.96241 0.00000 0.00000 -0.00049 -0.00049 -0.96290 D73 1.09126 0.00000 0.00000 -0.00060 -0.00060 1.09066 D74 -1.01870 -0.00000 0.00000 -0.00066 -0.00066 -1.01937 D75 -3.08197 0.00000 0.00000 -0.00045 -0.00045 -3.08242 D76 -0.96623 -0.00000 0.00000 -0.00051 -0.00051 -0.96674 D77 -3.07620 -0.00000 0.00000 -0.00057 -0.00057 -3.07677 D78 1.14372 0.00000 0.00000 -0.00036 -0.00036 1.14336 D79 -1.86082 -0.00002 0.00000 -0.00169 -0.00169 -1.86251 D80 1.26090 -0.00001 0.00000 -0.00149 -0.00149 1.25941 D81 0.28966 -0.00001 0.00000 -0.00152 -0.00152 0.28814 D82 -2.87179 -0.00000 0.00000 -0.00132 -0.00132 -2.87312 D83 2.37712 -0.00002 0.00000 -0.00170 -0.00170 2.37542 D84 -0.78434 -0.00001 0.00000 -0.00150 -0.00150 -0.78584 D85 -2.94649 0.00001 0.00000 -0.00013 -0.00013 -2.94662 D86 1.34240 0.00001 0.00000 0.00017 0.00017 1.34257 D87 1.19962 -0.00001 0.00000 -0.00040 -0.00040 1.19922 D88 -0.79467 -0.00000 0.00000 -0.00010 -0.00010 -0.79478 D89 -0.87650 0.00001 0.00000 -0.00019 -0.00019 -0.87669 D90 -2.87079 0.00001 0.00000 0.00011 0.00011 -2.87069 D91 -2.25459 -0.00001 0.00000 -0.00404 -0.00404 -2.25864 D92 0.90156 -0.00000 0.00000 -0.00395 -0.00395 0.89762 D93 -0.10478 -0.00001 0.00000 -0.00389 -0.00389 -0.10867 D94 3.05138 -0.00000 0.00000 -0.00379 -0.00379 3.04758 D95 1.92100 -0.00002 0.00000 -0.00428 -0.00428 1.91673 D96 -1.20603 -0.00001 0.00000 -0.00418 -0.00418 -1.21020 D97 -3.10689 -0.00001 0.00000 -0.00022 -0.00022 -3.10710 D98 0.01530 0.00000 0.00000 -0.00002 -0.00002 0.01529 D99 2.84368 0.00006 0.00000 -0.00242 -0.00218 2.84150 D100 3.12455 0.00005 0.00000 0.00154 0.00130 3.12585 D101 -0.28400 0.00007 0.00000 -0.00232 -0.00208 -0.28608 D102 -0.00313 0.00006 0.00000 0.00163 0.00139 -0.00173 D103 0.38400 -0.00002 0.00000 0.03167 0.03166 0.41566 D104 -0.25488 -0.00000 0.00000 -0.00064 -0.00064 -0.25552 D105 -2.61477 0.00001 0.00000 0.03405 0.03430 -2.58046 D106 0.01872 0.00000 0.00000 0.00066 0.00069 0.01941 Item Value Threshold Converged? Maximum Force 0.000154 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.111283 0.010000 NO RMS Displacement 0.034401 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531271 0.000000 3 C 1.531881 2.550984 0.000000 4 C 2.565760 1.546457 3.934379 0.000000 5 N 2.448197 3.820862 1.452726 5.013617 0.000000 6 C 3.889645 2.511001 5.059464 1.530125 6.297004 7 N 3.038798 2.474458 4.422603 1.458748 5.303612 8 C 3.638637 4.888300 2.357364 6.188640 1.279995 9 O 4.779309 3.384097 5.891938 2.438889 7.155132 10 O 4.354725 3.024767 5.387737 2.400443 6.635892 11 N 4.744130 6.117460 3.655944 7.302949 2.323273 12 N 4.347627 5.298172 2.848936 6.753658 2.403090 13 C 16.944568 15.495830 17.730407 14.823659 19.090012 14 C 18.337561 16.873910 19.080103 16.242022 20.456519 15 C 16.307244 14.888108 17.019526 14.315835 18.364074 16 C 19.076467 17.599954 19.886652 16.879116 21.266461 17 N 18.302797 16.822041 18.948954 16.301345 20.349906 18 C 14.928203 13.531208 15.676041 12.932151 16.999901 19 O 19.338279 17.840035 20.135801 17.127446 21.534895 20 O 19.526670 18.077148 20.405751 17.275670 21.756526 21 O 14.653738 13.314397 15.405712 12.721567 16.684487 22 O 14.087196 12.649084 14.860780 12.019759 16.213659 23 H 1.098401 2.165897 2.149415 2.824570 2.664979 24 H 1.094067 2.162549 2.155159 2.773659 2.675744 25 H 2.170789 1.097354 2.813085 2.163456 4.142180 26 H 2.170527 1.100587 2.775369 2.159259 4.120460 27 H 2.158233 2.775758 1.104578 4.201364 2.114640 28 H 2.160475 2.758748 1.108819 4.218360 2.133463 29 H 2.747731 2.154976 4.195564 1.097123 5.094217 30 H 3.908244 3.357747 5.357409 2.038675 6.163172 31 H 3.536641 2.772158 4.724243 2.025191 5.707581 32 H 5.254916 3.849347 6.218423 3.228873 7.517286 33 H 4.658618 6.134361 3.845417 7.160269 2.396623 34 H 5.530440 6.857943 4.338501 8.094356 3.083456 35 H 5.183701 6.130381 3.728280 7.577620 3.187334 36 H 4.005883 4.705978 2.502417 6.219687 2.614644 37 H 17.111508 15.686086 17.970416 14.926792 19.303372 38 H 16.341096 14.868457 17.136182 14.184204 18.513644 39 H 18.954744 17.514562 19.688530 16.893650 21.046717 40 H 16.964954 15.578795 17.668982 15.015810 18.987675 41 H 16.313877 14.879700 16.943830 14.403515 18.309901 42 H 19.265038 17.783810 19.884367 17.287550 21.288490 43 H 18.035569 16.535188 18.688423 16.003895 20.104659 44 H 20.013382 18.558257 20.925082 17.713064 22.277377 45 H 13.224272 11.804896 14.025045 11.154558 15.360477 6 7 8 9 10 6 C 0.000000 7 N 2.486555 0.000000 8 C 7.387101 6.543461 0.000000 9 O 1.212449 2.832030 8.243895 0.000000 10 O 1.356753 3.664706 7.626859 2.253120 0.000000 11 N 8.588056 7.561371 1.401707 9.472570 8.825413 12 N 7.755633 7.246833 1.396483 8.564038 7.896749 13 C 13.333120 15.594939 19.881621 12.893588 12.644867 14 C 14.739324 17.002229 21.221334 14.265342 14.069953 15 C 12.850740 15.204462 19.094830 12.526649 12.042904 16 C 15.371026 17.534824 22.085258 14.812452 14.800631 17 N 14.788074 17.082140 21.059015 14.293705 14.130900 18 C 11.488863 13.847179 17.751756 11.223063 10.644019 19 O 15.608029 17.717024 22.359063 14.970556 15.122968 20 O 15.791960 17.918106 22.611105 15.265658 15.205161 21 O 11.335566 13.706039 17.421398 11.191669 10.393147 22 O 10.539483 12.861871 17.002157 10.174712 9.797335 23 H 4.165404 3.448198 3.815506 5.202014 4.409602 24 H 4.221890 2.679117 3.935945 4.948704 4.944822 25 H 2.641303 3.404901 5.046213 3.631575 2.641582 26 H 2.778155 2.692274 5.096727 3.303330 3.495039 27 H 5.193490 4.522306 2.773134 5.838908 5.671471 28 H 5.122938 5.007500 2.632649 6.030605 5.182196 29 H 2.132611 2.084924 6.276785 3.180905 2.536960 30 H 2.733536 1.019129 7.424507 2.931978 3.871924 31 H 2.592930 1.020552 6.891076 2.541089 3.911010 32 H 1.880330 4.351399 8.473999 2.282679 0.976017 33 H 8.540667 7.282951 1.990017 9.421851 8.857070 34 H 9.357439 8.285670 2.031390 10.182840 9.640817 35 H 8.549864 8.148875 2.033961 9.405856 8.577752 36 H 7.080065 6.832766 2.038053 7.865693 7.165175 37 H 13.458305 15.670092 20.136234 13.035379 12.773065 38 H 12.676169 14.896661 19.325655 12.163546 12.068834 39 H 15.408555 17.704080 21.792392 14.997555 14.672201 40 H 13.579555 15.949784 19.697835 13.323173 12.707038 41 H 12.928756 15.312983 18.992812 12.589868 12.126978 42 H 15.774345 18.071883 21.977313 15.276678 15.114410 43 H 14.479567 16.721745 20.831734 13.914030 13.903260 44 H 16.230756 18.289349 23.160160 15.652823 15.708515 45 H 9.691940 12.022383 16.163528 9.379960 8.914786 11 12 13 14 15 11 N 0.000000 12 N 2.323806 0.000000 13 C 21.156151 19.731280 0.000000 14 C 22.512381 21.019065 1.546270 0.000000 15 C 20.353716 18.894800 1.536406 2.548729 0.000000 16 C 23.381997 21.935332 2.507806 1.530698 3.882671 17 N 22.376377 20.768148 2.469752 1.458222 2.981114 18 C 18.991501 17.601509 2.553535 3.913654 1.511293 19 O 23.678347 22.192263 3.379072 2.435790 4.755940 20 O 23.878608 22.528150 3.015443 2.397568 4.367293 21 O 18.618518 17.298275 3.572857 4.881160 2.428342 22 O 18.271342 16.868307 2.887742 4.313993 2.383011 23 H 4.737037 4.661725 17.017067 18.443247 16.341922 24 H 4.891584 4.813680 17.505787 18.902638 16.944679 25 H 6.311462 5.265339 14.953415 16.325159 14.259207 26 H 6.395446 5.341090 15.524100 16.856106 14.958615 27 H 4.106634 2.955551 17.770585 19.080711 17.100037 28 H 3.955593 2.724860 17.253834 18.589806 16.466978 29 H 7.274946 6.958345 14.961244 16.417100 14.415958 30 H 8.375275 8.189957 15.348281 16.775675 15.023235 31 H 7.980594 7.467335 15.406999 16.773491 15.065316 32 H 9.707487 8.654056 11.709098 13.123706 11.127399 33 H 1.014453 3.193202 21.354656 22.739090 20.595706 34 H 1.015826 2.512998 21.901630 23.234585 21.098914 35 H 2.459636 1.013692 20.230825 21.509592 19.336043 36 H 3.219263 1.011762 18.795684 20.067562 17.956039 37 H 21.384910 20.056414 1.095551 2.167497 2.175908 38 H 20.619884 19.181374 1.096314 2.166012 2.166024 39 H 23.063568 21.585708 2.157758 1.096970 2.750316 40 H 20.930451 19.497377 2.183809 2.832276 1.093737 41 H 20.274137 18.716781 2.150206 2.727836 1.096422 42 H 23.298063 21.656491 3.351538 2.040109 3.833988 43 H 22.166957 20.544592 2.790811 2.025461 3.508045 44 H 24.431546 23.103373 3.840811 3.228452 5.265827 45 H 17.416464 16.067319 3.790421 5.256875 3.206861 16 17 18 19 20 16 C 0.000000 17 N 2.488015 0.000000 18 C 5.061064 4.352262 0.000000 19 O 1.211608 2.827634 5.879491 0.000000 20 O 1.354914 3.664154 5.415091 2.255041 0.000000 21 O 6.039774 5.394685 1.210943 6.948712 6.221848 22 O 5.248112 4.607411 1.360574 5.844352 5.737602 23 H 19.204591 18.473160 14.924504 19.529717 19.593721 24 H 19.573167 18.891168 15.569788 19.797240 20.008247 25 H 17.126736 16.250211 12.899461 17.410906 17.617142 26 H 17.556978 16.730653 13.655964 17.727033 18.100202 27 H 19.861924 18.886222 15.802041 20.047947 20.438138 28 H 19.463501 18.431608 15.131077 19.748603 19.997818 29 H 17.074161 16.551010 12.988036 17.391313 17.399609 30 H 17.247033 16.934600 13.656821 17.439447 17.566768 31 H 17.274356 16.795404 13.757958 17.391314 17.713769 32 H 13.850182 13.172556 9.746598 14.160739 14.277338 33 H 23.565272 22.658273 19.208619 23.864565 24.019653 34 H 24.107796 23.053244 19.759546 24.375814 24.640058 35 H 22.473890 21.245848 18.047240 22.761886 23.066767 36 H 20.992336 19.794834 16.680575 21.242152 21.605963 37 H 2.669721 3.405365 2.837189 3.669316 2.657494 38 H 2.765762 2.711617 2.770965 3.293768 3.464059 39 H 2.134198 2.085656 4.185529 3.178047 2.538266 40 H 4.196423 3.402895 2.108765 5.214609 4.470327 41 H 4.168692 2.577100 2.131277 4.865094 4.919825 42 H 2.765023 1.018760 5.270004 2.972423 3.896164 43 H 2.574350 1.020549 4.691623 2.506618 3.893012 44 H 1.881026 4.354352 6.248898 2.290308 0.976314 45 H 6.153810 5.579168 1.877516 6.754585 6.553329 21 22 23 24 25 21 O 0.000000 22 O 2.250755 0.000000 23 H 14.566928 14.152803 0.000000 24 H 15.333777 14.677836 1.757935 0.000000 25 H 12.637035 12.081234 2.506494 3.072856 0.000000 26 H 13.530364 12.708067 3.077848 2.538623 1.762187 27 H 15.611948 14.927085 3.059037 2.500868 3.146864 28 H 14.824394 14.375633 2.505969 3.064534 2.566469 29 H 12.683584 12.153057 2.557963 3.025721 2.519533 30 H 13.512025 12.669486 4.128586 3.524954 4.176285 31 H 13.703665 12.709069 4.164561 3.165208 3.695342 32 H 9.547138 8.865743 5.369084 5.825909 3.433987 33 H 18.828439 18.471660 4.565191 4.629674 6.454967 34 H 19.414587 19.022406 5.641560 5.614235 7.073330 35 H 17.701778 17.371044 5.359892 5.706322 5.986408 36 H 16.400261 15.941674 4.413669 4.619867 4.555643 37 H 3.631927 3.244645 17.134001 17.647292 15.170312 38 H 3.920963 2.553931 16.467178 16.863815 14.373654 39 H 4.954206 4.877559 19.012760 19.552964 16.925748 40 H 2.544444 3.285525 16.945865 17.633026 14.912342 41 H 3.056590 2.714616 16.401066 16.974067 14.226795 42 H 6.249524 5.608326 19.443544 19.861517 17.201691 43 H 5.830559 4.650181 18.257372 18.584044 16.011143 44 H 7.077601 6.445988 20.099888 20.452623 18.144560 45 H 2.270028 0.975748 13.256947 13.820717 11.232504 26 27 28 29 30 26 H 0.000000 27 H 2.543810 0.000000 28 H 3.062270 1.768016 0.000000 29 H 3.053961 4.710524 4.410492 0.000000 30 H 3.654663 5.522132 5.916898 2.328226 0.000000 31 H 2.574523 4.585138 5.313407 2.917354 1.618264 32 H 4.139546 6.410229 5.966824 3.454537 4.476930 33 H 6.480044 4.368077 4.334885 7.064765 8.025660 34 H 7.012480 4.581306 4.648401 8.147798 9.129641 35 H 6.240092 3.935449 3.435527 7.703432 9.072397 36 H 4.688097 2.509096 2.118566 6.496987 7.796544 37 H 15.769955 18.057355 17.521261 15.004375 15.358649 38 H 14.843208 17.128263 16.702516 14.381263 14.652715 39 H 17.544098 19.732435 19.161328 17.016835 17.475551 40 H 15.701529 17.797254 17.080850 15.056796 15.762866 41 H 14.890243 16.973735 16.364165 14.565364 15.198378 42 H 17.677865 19.808741 19.352991 17.545811 17.934930 43 H 16.389330 18.576374 18.213266 16.309239 16.574670 44 H 18.559728 20.936568 20.557826 17.855551 17.907109 45 H 11.910577 14.129788 13.543694 11.249527 11.823320 31 32 33 34 35 31 H 0.000000 32 H 4.439594 0.000000 33 H 7.767052 9.775548 0.000000 34 H 8.623105 10.498265 1.675134 0.000000 35 H 8.411403 9.326576 3.448512 2.520378 0.000000 36 H 6.995376 7.868064 4.000697 3.508333 1.679942 37 H 15.528055 11.858485 21.538064 22.161748 20.565509 38 H 14.657600 11.116738 20.809325 21.348316 19.719593 39 H 17.520424 13.742555 23.297977 23.800517 22.040583 40 H 15.860029 11.818188 21.177548 21.690943 19.899638 41 H 15.126832 11.200405 20.563579 20.983097 19.144973 42 H 17.773538 14.156400 23.597449 23.963414 22.120905 43 H 16.383630 12.933931 22.440083 22.825542 21.058668 44 H 18.061266 14.780935 24.549210 25.190630 23.670609 45 H 11.912920 7.997950 17.598714 18.185502 16.570551 36 37 38 39 40 36 H 0.000000 37 H 19.142818 0.000000 38 H 18.242768 1.764450 0.000000 39 H 20.638800 2.504947 3.059621 0.000000 40 H 18.567831 2.519308 3.081068 2.587427 0.000000 41 H 17.757940 3.065046 2.513372 3.020968 1.769042 42 H 20.677219 4.176995 3.679998 2.312681 4.058456 43 H 19.568778 3.727004 2.624645 2.914026 4.144141 44 H 22.186154 3.458081 4.107117 3.456863 5.429326 45 H 15.155438 3.995399 3.465999 5.772781 3.975073 41 42 43 44 45 41 H 0.000000 42 H 3.405769 0.000000 43 H 3.080014 1.619823 0.000000 44 H 5.792856 4.513429 4.420272 0.000000 45 H 3.563916 6.576732 5.613866 7.239278 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.965739 0.576825 -0.296247 2 6 0 6.505008 0.664495 0.154716 3 6 0 8.757472 -0.492700 0.462657 4 6 0 5.719137 1.787421 -0.561504 5 7 0 10.129265 -0.533581 -0.013713 6 6 0 4.233697 1.669714 -0.213802 7 7 0 6.269524 3.097322 -0.231082 8 6 0 10.876895 -1.515627 0.325434 9 8 0 3.630668 2.410025 0.533413 10 8 0 3.643130 0.611019 -0.823043 11 7 0 12.153387 -1.651831 -0.237415 12 7 0 10.587621 -2.534762 1.235297 13 6 0 -8.957574 -0.269798 -0.240747 14 6 0 -10.322492 -0.556116 0.427065 15 6 0 -8.197747 -1.568673 -0.550793 16 6 0 -11.089365 0.758841 0.587785 17 7 0 -10.136102 -1.256388 1.692485 18 6 0 -6.815173 -1.346363 -1.119190 19 8 0 -11.260478 1.337522 1.638424 20 8 0 -11.547602 1.233057 -0.595823 21 8 0 -6.368429 -1.858999 -2.121192 22 8 0 -6.080720 -0.492036 -0.356387 23 1 0 8.010796 0.347394 -1.369474 24 1 0 8.453502 1.547065 -0.163183 25 1 0 5.994259 -0.290124 -0.024237 26 1 0 6.455316 0.849214 1.238553 27 1 0 8.723327 -0.262007 1.542336 28 1 0 8.244721 -1.468372 0.341711 29 1 0 5.815866 1.632109 -1.643262 30 1 0 5.828132 3.807498 -0.813703 31 1 0 5.992214 3.328795 0.723405 32 1 0 2.715623 0.603046 -0.519271 33 1 0 12.383229 -0.822883 -0.775125 34 1 0 12.875595 -1.857763 0.446624 35 1 0 10.986187 -3.434346 0.991444 36 1 0 9.611501 -2.608087 1.491182 37 1 0 -9.121856 0.305085 -1.158763 38 1 0 -8.357674 0.355521 0.430818 39 1 0 -10.905705 -1.197530 -0.245092 40 1 0 -8.744751 -2.183291 -1.271412 41 1 0 -8.105427 -2.144595 0.377611 42 1 0 -11.034160 -1.600479 2.028589 43 1 0 -9.830911 -0.578683 2.391837 44 1 0 -11.990769 2.080916 -0.401075 45 1 0 -5.211013 -0.426622 -0.793898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4982823 0.0208269 0.0204179 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1473.5644897502 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14278002 A.U. after 11 cycles Convg = 0.5039D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000198914 RMS 0.000027231 Step number 53 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00016 0.00050 0.00133 0.00186 Eigenvalues --- 0.00229 0.00237 0.00241 0.00299 0.00327 Eigenvalues --- 0.00369 0.00392 0.00584 0.01098 0.01501 Eigenvalues --- 0.02115 0.02735 0.02878 0.03006 0.03046 Eigenvalues --- 0.03265 0.03420 0.03543 0.03590 0.03665 Eigenvalues --- 0.03740 0.03887 0.03908 0.04162 0.04298 Eigenvalues --- 0.04576 0.04619 0.04659 0.04676 0.04742 Eigenvalues --- 0.04769 0.04842 0.05028 0.05342 0.05441 Eigenvalues --- 0.05758 0.06003 0.06120 0.06582 0.06641 Eigenvalues --- 0.07090 0.08094 0.08300 0.08340 0.09778 Eigenvalues --- 0.11468 0.12054 0.12212 0.12263 0.13051 Eigenvalues --- 0.13161 0.14078 0.15116 0.15727 0.15862 Eigenvalues --- 0.15944 0.16001 0.16021 0.16037 0.16085 Eigenvalues --- 0.16137 0.16520 0.16881 0.17417 0.17762 Eigenvalues --- 0.19394 0.19561 0.21709 0.21929 0.22182 Eigenvalues --- 0.22254 0.23169 0.24217 0.24726 0.24956 Eigenvalues --- 0.25024 0.25356 0.25652 0.26731 0.27238 Eigenvalues --- 0.27390 0.27448 0.27598 0.27863 0.28126 Eigenvalues --- 0.29284 0.33823 0.34245 0.34278 0.34297 Eigenvalues --- 0.34312 0.34369 0.34384 0.34397 0.34422 Eigenvalues --- 0.34434 0.34464 0.34508 0.34808 0.35703 Eigenvalues --- 0.36790 0.37619 0.37992 0.43990 0.43996 Eigenvalues --- 0.44015 0.44215 0.45737 0.46523 0.53079 Eigenvalues --- 0.59301 0.60986 0.61176 0.62254 0.63354 Eigenvalues --- 0.67108 0.75218 0.76799 0.78597 0.88777 Eigenvalues --- 0.91069 0.93912 0.94536 1.003651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.171 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02039312 RMS(Int)= 0.00007678 Iteration 2 RMS(Cart)= 0.00029366 RMS(Int)= 0.00001525 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001525 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89368 0.00001 0.00000 -0.00001 -0.00001 2.89367 R2 2.89484 0.00000 0.00000 0.00006 0.00006 2.89489 R3 2.07568 -0.00000 0.00000 0.00002 0.00002 2.07569 R4 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 R5 2.92238 -0.00000 0.00000 0.00003 0.00003 2.92241 R6 2.07370 -0.00000 0.00000 0.00002 0.00002 2.07372 R7 2.07981 0.00000 0.00000 -0.00002 -0.00002 2.07979 R8 2.74525 0.00004 0.00000 -0.00009 -0.00009 2.74517 R9 2.08735 -0.00002 0.00000 -0.00007 -0.00007 2.08728 R10 2.09536 -0.00001 0.00000 0.00004 0.00004 2.09541 R11 2.89152 0.00005 0.00000 -0.00002 -0.00002 2.89149 R12 2.75663 -0.00001 0.00000 0.00001 0.00001 2.75664 R13 2.07326 0.00000 0.00000 -0.00002 -0.00002 2.07324 R14 2.41884 -0.00001 0.00000 0.00002 0.00002 2.41886 R15 2.29120 0.00001 0.00000 -0.00001 -0.00001 2.29119 R16 2.56389 -0.00004 0.00000 0.00003 0.00003 2.56392 R17 1.92587 -0.00000 0.00000 -0.00001 -0.00001 1.92587 R18 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92857 R19 2.64884 -0.00003 0.00000 0.00004 0.00004 2.64888 R20 2.63897 0.00009 0.00000 -0.00013 -0.00013 2.63884 R21 1.84441 0.00008 0.00000 0.00005 0.00003 1.84443 R22 16.84650 0.00004 0.00000 0.02886 0.02887 16.87538 R23 1.91704 0.00001 0.00000 0.00001 0.00001 1.91705 R24 1.91963 0.00001 0.00000 0.00001 0.00001 1.91964 R25 1.91560 -0.00001 0.00000 -0.00003 -0.00003 1.91557 R26 1.91195 -0.00002 0.00000 -0.00003 -0.00003 1.91192 R27 2.92203 -0.00002 0.00000 -0.00010 -0.00010 2.92192 R28 2.90339 0.00000 0.00000 -0.00004 -0.00004 2.90335 R29 2.07029 -0.00000 0.00000 -0.00002 -0.00002 2.07027 R30 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 R31 2.89260 0.00009 0.00000 0.00007 0.00007 2.89267 R32 2.75564 -0.00001 0.00000 0.00006 0.00006 2.75570 R33 2.07297 0.00001 0.00000 0.00004 0.00004 2.07301 R34 2.85593 0.00001 0.00000 0.00005 0.00005 2.85598 R35 2.06686 0.00000 0.00000 0.00002 0.00002 2.06688 R36 2.07194 0.00000 0.00000 0.00001 0.00001 2.07195 R37 2.28961 0.00003 0.00000 -0.00001 -0.00001 2.28959 R38 2.56042 -0.00020 0.00000 0.00007 0.00007 2.56049 R39 1.92518 -0.00001 0.00000 0.00000 0.00000 1.92518 R40 1.92856 0.00000 0.00000 0.00001 0.00001 1.92856 R41 2.28835 0.00002 0.00000 0.00002 0.00002 2.28837 R42 2.57111 -0.00011 0.00000 -0.00017 -0.00017 2.57094 R43 1.84497 0.00002 0.00000 -0.00002 -0.00002 1.84494 R44 16.75383 -0.00002 0.00000 0.03604 0.03603 16.78985 R45 1.84390 -0.00002 0.00000 -0.00005 -0.00003 1.84387 A1 1.96828 -0.00001 0.00000 -0.00001 -0.00001 1.96827 A2 1.91648 -0.00000 0.00000 -0.00005 -0.00005 1.91644 A3 1.91633 0.00001 0.00000 0.00011 0.00011 1.91643 A4 1.89338 0.00000 0.00000 -0.00006 -0.00006 1.89332 A5 1.90550 0.00000 0.00000 0.00001 0.00001 1.90551 A6 1.86062 -0.00000 0.00000 -0.00000 -0.00000 1.86062 A7 1.97137 0.00001 0.00000 -0.00001 -0.00001 1.97135 A8 1.92427 -0.00001 0.00000 -0.00009 -0.00009 1.92418 A9 1.92059 -0.00000 0.00000 0.00007 0.00007 1.92066 A10 1.89613 -0.00000 0.00000 -0.00003 -0.00003 1.89611 A11 1.88733 0.00000 0.00000 0.00005 0.00005 1.88737 A12 1.86041 0.00000 0.00000 0.00002 0.00002 1.86044 A13 1.92329 -0.00001 0.00000 0.00001 0.00001 1.92330 A14 1.89911 0.00001 0.00000 0.00006 0.00006 1.89917 A15 1.89790 -0.00001 0.00000 -0.00017 -0.00017 1.89773 A16 1.93434 -0.00001 0.00000 -0.00038 -0.00038 1.93397 A17 1.95642 0.00002 0.00000 0.00048 0.00048 1.95690 A18 1.85052 0.00000 0.00000 -0.00002 -0.00002 1.85051 A19 1.90947 -0.00001 0.00000 -0.00003 -0.00003 1.90943 A20 1.93413 0.00002 0.00000 0.00004 0.00004 1.93417 A21 1.88499 -0.00000 0.00000 -0.00008 -0.00008 1.88491 A22 1.96480 -0.00001 0.00000 0.00008 0.00008 1.96488 A23 1.87419 -0.00000 0.00000 -0.00005 -0.00005 1.87413 A24 1.89356 0.00000 0.00000 0.00004 0.00004 1.89360 A25 2.07859 0.00007 0.00000 0.00048 0.00048 2.07908 A26 2.18452 -0.00002 0.00000 0.00007 0.00007 2.18459 A27 1.96119 0.00001 0.00000 -0.00006 -0.00006 1.96113 A28 2.13732 0.00000 0.00000 -0.00001 -0.00001 2.13731 A29 1.91011 0.00001 0.00000 0.00003 0.00003 1.91013 A30 1.88914 -0.00001 0.00000 0.00006 0.00006 1.88920 A31 1.83272 0.00000 0.00000 0.00006 0.00006 1.83278 A32 2.09448 0.00001 0.00000 -0.00010 -0.00010 2.09438 A33 2.22882 0.00004 0.00000 0.00027 0.00027 2.22909 A34 1.95989 -0.00004 0.00000 -0.00017 -0.00017 1.95972 A35 1.85486 -0.00011 0.00000 -0.00048 -0.00042 1.85444 A36 2.11961 -0.00006 0.00000 -0.00667 -0.00671 2.11290 A37 0.33074 0.00005 0.00000 0.00009 0.00014 0.33088 A38 1.91746 -0.00000 0.00000 -0.00010 -0.00010 1.91736 A39 1.97877 -0.00002 0.00000 -0.00006 -0.00006 1.97871 A40 1.94067 -0.00001 0.00000 -0.00008 -0.00008 1.94059 A41 1.99266 -0.00001 0.00000 0.00006 0.00006 1.99272 A42 2.00151 0.00001 0.00000 0.00017 0.00017 2.00168 A43 1.95612 0.00001 0.00000 0.00020 0.00020 1.95632 A44 1.94675 -0.00001 0.00000 -0.00007 -0.00007 1.94668 A45 1.90360 0.00001 0.00000 0.00008 0.00008 1.90368 A46 1.90083 -0.00001 0.00000 -0.00006 -0.00006 1.90078 A47 1.92696 -0.00001 0.00000 0.00002 0.00002 1.92698 A48 1.91261 0.00001 0.00000 0.00003 0.00003 1.91264 A49 1.87135 0.00000 0.00000 0.00000 0.00000 1.87135 A50 1.90553 0.00001 0.00000 0.00026 0.00026 1.90578 A51 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A52 1.88908 0.00000 0.00000 0.00000 0.00000 1.88909 A53 1.96650 -0.00001 0.00000 -0.00007 -0.00007 1.96643 A54 1.87578 -0.00001 0.00000 -0.00016 -0.00016 1.87562 A55 1.89535 0.00001 0.00000 -0.00002 -0.00002 1.89533 A56 1.98665 0.00003 0.00000 0.00010 0.00010 1.98674 A57 1.93980 -0.00002 0.00000 -0.00003 -0.00003 1.93977 A58 1.89108 -0.00000 0.00000 0.00006 0.00006 1.89114 A59 1.86752 -0.00000 0.00000 -0.00001 -0.00001 1.86751 A60 1.89516 -0.00001 0.00000 -0.00002 -0.00002 1.89513 A61 1.88056 0.00001 0.00000 -0.00010 -0.00010 1.88046 A62 2.17986 -0.00003 0.00000 0.00003 0.00003 2.17990 A63 1.95885 0.00002 0.00000 0.00003 0.00003 1.95887 A64 2.14430 0.00001 0.00000 -0.00006 -0.00006 2.14425 A65 1.91327 0.00000 0.00000 -0.00009 -0.00009 1.91318 A66 1.89019 -0.00001 0.00000 -0.00007 -0.00007 1.89013 A67 1.83571 0.00000 0.00000 -0.00008 -0.00008 1.83563 A68 2.19745 -0.00002 0.00000 -0.00008 -0.00008 2.19736 A69 1.95556 0.00002 0.00000 0.00013 0.00013 1.95569 A70 2.13008 -0.00000 0.00000 -0.00005 -0.00005 2.13004 A71 1.85794 0.00002 0.00000 -0.00001 -0.00001 1.85793 A72 2.21786 -0.00007 0.00000 -0.01156 -0.01152 2.20634 A73 1.84612 -0.00007 0.00000 -0.00014 -0.00015 1.84597 A74 0.44904 -0.00000 0.00000 -0.00809 -0.00805 0.44099 A75 2.82271 -0.00006 0.00000 -0.00105 -0.00110 2.82161 A76 2.67817 0.00001 0.00000 0.00898 0.00894 2.68711 D1 3.09443 0.00001 0.00000 0.00160 0.00160 3.09603 D2 -1.06380 0.00000 0.00000 0.00148 0.00148 -1.06232 D3 0.98345 0.00000 0.00000 0.00150 0.00150 0.98494 D4 -1.07503 0.00000 0.00000 0.00148 0.00148 -1.07355 D5 1.04993 0.00000 0.00000 0.00137 0.00137 1.05129 D6 3.09717 -0.00000 0.00000 0.00138 0.00138 3.09855 D7 0.96531 0.00001 0.00000 0.00151 0.00151 0.96682 D8 3.09026 0.00000 0.00000 0.00140 0.00140 3.09166 D9 -1.14568 -0.00000 0.00000 0.00141 0.00141 -1.14427 D10 3.13543 0.00000 0.00000 0.00060 0.00060 3.13603 D11 -1.02357 -0.00001 0.00000 0.00018 0.00018 -1.02338 D12 0.98462 -0.00000 0.00000 0.00011 0.00011 0.98473 D13 1.00861 0.00001 0.00000 0.00071 0.00071 1.00932 D14 3.13280 -0.00000 0.00000 0.00029 0.00029 3.13309 D15 -1.14220 0.00000 0.00000 0.00022 0.00022 -1.14198 D16 -1.01254 0.00001 0.00000 0.00074 0.00074 -1.01179 D17 1.11165 -0.00000 0.00000 0.00032 0.00032 1.11197 D18 3.11984 0.00000 0.00000 0.00025 0.00025 3.12009 D19 2.99362 -0.00001 0.00000 -0.00063 -0.00063 2.99299 D20 -1.11304 -0.00001 0.00000 -0.00053 -0.00053 -1.11357 D21 0.95883 -0.00000 0.00000 -0.00050 -0.00050 0.95833 D22 0.85289 -0.00000 0.00000 -0.00048 -0.00048 0.85241 D23 3.02941 -0.00001 0.00000 -0.00038 -0.00038 3.02904 D24 -1.18190 0.00001 0.00000 -0.00035 -0.00035 -1.18225 D25 -1.15979 -0.00000 0.00000 -0.00051 -0.00051 -1.16031 D26 1.01674 -0.00001 0.00000 -0.00041 -0.00041 1.01632 D27 3.08861 0.00001 0.00000 -0.00039 -0.00039 3.08822 D28 -2.92499 0.00006 0.00000 0.00720 0.00720 -2.91779 D29 1.25506 0.00006 0.00000 0.00736 0.00736 1.26242 D30 -0.80873 0.00005 0.00000 0.00732 0.00732 -0.80141 D31 1.85926 0.00001 0.00000 -0.00001 -0.00001 1.85925 D32 -1.26345 0.00001 0.00000 0.00013 0.00013 -1.26332 D33 -0.29931 0.00000 0.00000 -0.00009 -0.00009 -0.29940 D34 2.86117 -0.00000 0.00000 0.00005 0.00005 2.86122 D35 -2.38231 0.00000 0.00000 -0.00015 -0.00015 -2.38246 D36 0.77817 -0.00000 0.00000 -0.00001 -0.00001 0.77816 D37 2.99977 0.00000 0.00000 -0.00125 -0.00125 2.99853 D38 -1.29516 0.00000 0.00000 -0.00113 -0.00113 -1.29628 D39 -1.13860 -0.00000 0.00000 -0.00121 -0.00121 -1.13981 D40 0.84965 0.00000 0.00000 -0.00109 -0.00109 0.84857 D41 0.93309 -0.00001 0.00000 -0.00120 -0.00120 0.93189 D42 2.92135 -0.00000 0.00000 -0.00108 -0.00108 2.92027 D43 3.02060 -0.00001 0.00000 -0.00062 -0.00062 3.01997 D44 -0.12368 -0.00001 0.00000 -0.00067 -0.00067 -0.12436 D45 3.10961 -0.00003 0.00000 0.00099 0.00103 3.11064 D46 -2.95572 -0.00001 0.00000 0.00985 0.00981 -2.94592 D47 -0.01369 -0.00003 0.00000 0.00112 0.00116 -0.01252 D48 0.20417 -0.00001 0.00000 0.00999 0.00994 0.21411 D49 0.15308 0.00001 0.00000 -0.00084 -0.00084 0.15224 D50 2.33633 -0.00003 0.00000 -0.00108 -0.00108 2.33526 D51 -2.98621 0.00001 0.00000 -0.00080 -0.00080 -2.98701 D52 -0.80296 -0.00003 0.00000 -0.00103 -0.00103 -0.80399 D53 2.54310 -0.00002 0.00000 -0.00095 -0.00095 2.54215 D54 0.25202 -0.00002 0.00000 -0.00149 -0.00149 0.25053 D55 -0.60101 -0.00002 0.00000 -0.00100 -0.00100 -0.60200 D56 -2.89209 -0.00002 0.00000 -0.00153 -0.00153 -2.89362 D57 2.57474 0.00001 0.00000 -0.03032 -0.03036 2.54438 D58 0.03699 -0.00001 0.00000 -0.00007 -0.00009 0.03690 D59 -0.93092 0.00002 0.00000 -0.03834 -0.03832 -0.96924 D60 -0.23789 -0.00001 0.00000 -0.00519 -0.00522 -0.24310 D61 -3.04673 0.00001 0.00000 0.00073 0.00073 -3.04600 D62 1.06383 0.00001 0.00000 0.00065 0.00065 1.06448 D63 -1.00991 0.00000 0.00000 0.00068 0.00068 -1.00923 D64 -0.91372 0.00000 0.00000 0.00076 0.00076 -0.91295 D65 -3.08634 0.00000 0.00000 0.00068 0.00068 -3.08565 D66 1.12311 -0.00000 0.00000 0.00071 0.00071 1.12382 D67 1.12331 0.00000 0.00000 0.00078 0.00078 1.12409 D68 -1.04931 0.00001 0.00000 0.00070 0.00070 -1.04861 D69 -3.12305 -0.00000 0.00000 0.00073 0.00073 -3.12233 D70 -3.07301 0.00001 0.00000 0.00021 0.00021 -3.07280 D71 1.10015 0.00000 0.00000 0.00018 0.00018 1.10033 D72 -0.96290 0.00001 0.00000 0.00028 0.00028 -0.96262 D73 1.09066 0.00000 0.00000 0.00014 0.00014 1.09080 D74 -1.01937 -0.00000 0.00000 0.00011 0.00011 -1.01926 D75 -3.08242 0.00000 0.00000 0.00021 0.00021 -3.08221 D76 -0.96674 -0.00000 0.00000 0.00011 0.00011 -0.96663 D77 -3.07677 -0.00001 0.00000 0.00008 0.00008 -3.07669 D78 1.14336 -0.00000 0.00000 0.00018 0.00018 1.14354 D79 -1.86251 -0.00001 0.00000 -0.00219 -0.00219 -1.86470 D80 1.25941 -0.00000 0.00000 -0.00199 -0.00199 1.25743 D81 0.28814 -0.00002 0.00000 -0.00206 -0.00206 0.28608 D82 -2.87312 -0.00000 0.00000 -0.00186 -0.00186 -2.87498 D83 2.37542 -0.00002 0.00000 -0.00224 -0.00224 2.37318 D84 -0.78584 -0.00001 0.00000 -0.00204 -0.00204 -0.78788 D85 -2.94662 0.00001 0.00000 0.00032 0.00032 -2.94629 D86 1.34257 0.00000 0.00000 0.00050 0.00050 1.34307 D87 1.19922 -0.00000 0.00000 0.00005 0.00005 1.19927 D88 -0.79478 -0.00000 0.00000 0.00022 0.00022 -0.79456 D89 -0.87669 0.00001 0.00000 0.00031 0.00031 -0.87638 D90 -2.87069 0.00001 0.00000 0.00049 0.00049 -2.87020 D91 -2.25864 0.00000 0.00000 -0.00088 -0.00088 -2.25952 D92 0.89762 0.00001 0.00000 -0.00071 -0.00071 0.89691 D93 -0.10867 -0.00000 0.00000 -0.00086 -0.00086 -0.10954 D94 3.04758 0.00001 0.00000 -0.00070 -0.00070 3.04689 D95 1.91673 -0.00000 0.00000 -0.00100 -0.00100 1.91572 D96 -1.21020 0.00000 0.00000 -0.00083 -0.00083 -1.21104 D97 -3.10710 -0.00001 0.00000 -0.00028 -0.00028 -3.10738 D98 0.01529 0.00000 0.00000 -0.00008 -0.00008 0.01521 D99 2.84150 0.00006 0.00000 0.00045 0.00052 2.84202 D100 3.12585 0.00005 0.00000 0.00215 0.00207 3.12792 D101 -0.28608 0.00006 0.00000 0.00061 0.00069 -0.28540 D102 -0.00173 0.00006 0.00000 0.00231 0.00224 0.00050 D103 0.41566 -0.00000 0.00000 0.01356 0.01356 0.42921 D104 -0.25552 0.00001 0.00000 -0.00441 -0.00441 -0.25992 D105 -2.58046 0.00002 0.00000 0.01956 0.01963 -2.56083 D106 0.01941 0.00000 0.00000 0.00071 0.00072 0.02013 Item Value Threshold Converged? Maximum Force 0.000199 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.070145 0.010000 NO RMS Displacement 0.020522 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531266 0.000000 3 C 1.531912 2.550998 0.000000 4 C 2.565756 1.546471 3.934442 0.000000 5 N 2.448194 3.820839 1.452680 5.013625 0.000000 6 C 3.889562 2.510971 5.059354 1.530112 6.296871 7 N 3.039137 2.474507 4.423550 1.458752 5.304320 8 C 3.638133 4.888073 2.357667 6.188064 1.280008 9 O 4.779431 3.384092 5.892331 2.438915 7.155414 10 O 4.354263 3.024604 5.386728 2.400394 6.635025 11 N 4.743095 6.116763 3.656076 7.301582 2.323237 12 N 4.347562 5.298559 2.849828 6.753618 2.403199 13 C 16.970303 15.523011 17.763864 14.840708 19.121631 14 C 18.367400 16.905355 19.117686 16.263605 20.492124 15 C 16.325917 14.908077 17.047267 14.323972 18.389960 16 C 19.111837 17.636996 19.928686 16.907676 21.306570 17 N 18.339590 16.860056 18.993385 16.329769 20.392631 18 C 14.941571 13.545470 15.698610 12.934052 17.020912 19 O 19.384559 17.887691 20.187688 17.168014 21.585168 20 O 19.553131 18.105666 20.439273 17.295167 21.787809 21 O 14.655156 13.316696 15.417544 12.709934 16.694697 22 O 14.110692 12.673105 14.891934 12.033111 16.243648 23 H 1.098409 2.165865 2.149403 2.823845 2.665260 24 H 1.094068 2.162624 2.155194 2.774401 2.675434 25 H 2.170726 1.097365 2.812346 2.163455 4.141809 26 H 2.170567 1.100577 2.776088 2.159297 4.120741 27 H 2.158280 2.775731 1.104543 4.201917 2.114306 28 H 2.160392 2.758664 1.108841 4.217840 2.133777 29 H 2.747429 2.154921 4.194949 1.097113 5.093699 30 H 3.908020 3.357723 5.357786 2.038694 6.163170 31 H 3.537895 2.772805 4.726543 2.025238 5.709562 32 H 5.254734 3.849468 6.217948 3.228677 7.516852 33 H 4.657542 6.133465 3.845155 7.158911 2.396394 34 H 5.530356 6.858090 4.338658 8.094490 3.083145 35 H 5.181926 6.129195 3.728680 7.575152 3.187260 36 H 4.005902 4.706460 2.503477 6.219668 2.614869 37 H 17.131743 15.708002 17.998470 14.938363 19.329427 38 H 16.374428 14.902936 17.176059 14.209932 18.552013 39 H 18.977630 17.539377 19.720075 16.907551 21.075966 40 H 16.976054 15.591552 17.690163 15.015624 19.006661 41 H 16.338435 14.905311 16.977366 14.417552 18.341742 42 H 19.302601 17.822677 19.929777 17.316744 21.332110 43 H 18.080400 16.580992 18.739913 16.041285 20.154714 44 H 20.044201 18.591089 20.962230 17.737825 22.312383 45 H 13.243876 11.824676 14.052645 11.162928 15.387126 6 7 8 9 10 6 C 0.000000 7 N 2.486610 0.000000 8 C 7.386326 6.545043 0.000000 9 O 1.212443 2.832196 8.244540 0.000000 10 O 1.356767 3.664729 7.623934 2.253120 0.000000 11 N 8.586624 7.561760 1.401727 9.472440 8.822127 12 N 7.755222 7.250455 1.396416 8.566102 7.892556 13 C 13.351327 15.606720 19.916147 12.910226 12.666364 14 C 14.762043 17.020083 21.259819 14.287979 14.093993 15 C 12.859526 15.207492 19.124074 12.533983 12.054424 16 C 15.401068 17.559541 22.127890 14.842292 14.832446 17 N 14.816830 17.108752 21.104610 14.323479 14.158661 18 C 11.491056 13.842513 17.776226 11.222088 10.650945 19 O 15.649694 17.755074 22.411498 15.012648 15.165123 20 O 15.813648 17.932131 22.645068 15.286337 15.230452 21 O 11.324209 13.686933 17.435484 11.176709 10.387398 22 O 10.552856 12.868565 17.035121 10.183982 9.816099 23 H 4.164675 3.447555 3.813076 5.201408 4.408698 24 H 4.222524 2.680251 3.936625 4.949504 4.945127 25 H 2.641039 3.404916 5.044321 3.631225 2.641193 26 H 2.778413 2.692182 5.098646 3.303602 3.495256 27 H 5.193857 4.524067 2.776082 5.839920 5.670742 28 H 5.122191 5.007877 2.631235 6.030418 5.180383 29 H 2.132553 2.084949 6.274263 3.180909 2.536832 30 H 2.734171 1.019126 7.424976 2.933120 3.872362 31 H 2.592635 1.020553 6.895075 2.540660 3.910780 32 H 1.880068 4.351135 8.471827 2.282277 0.976033 33 H 8.539311 7.282372 1.989971 9.421147 8.854815 34 H 9.357284 8.288459 2.031373 10.184387 9.638089 35 H 8.547132 8.150226 2.033930 9.405957 8.570847 36 H 7.079649 6.836375 2.038088 7.867777 7.160865 37 H 13.471614 15.674856 20.165253 13.046181 12.791545 38 H 12.702819 14.917482 19.366550 12.188382 12.098683 39 H 15.423901 17.713927 21.824783 15.013053 14.688971 40 H 13.580400 15.944204 19.720490 13.322960 12.710619 41 H 12.942843 15.323529 19.027968 12.603511 12.141754 42 H 15.803839 18.100042 22.023859 15.307956 15.141922 43 H 14.517057 16.757877 20.884363 13.952598 13.939361 44 H 16.257787 18.308752 23.197606 15.678813 15.739212 45 H 9.699957 12.022755 16.193362 9.382247 8.930066 11 12 13 14 15 11 N 0.000000 12 N 2.323632 0.000000 13 C 21.188486 19.771436 0.000000 14 C 22.548480 21.063367 1.546216 0.000000 15 C 20.380727 18.930256 1.536387 2.548604 0.000000 16 C 23.422301 21.983299 2.508021 1.530736 3.882728 17 N 22.419793 20.819365 2.469732 1.458256 2.981360 18 C 19.014057 17.631966 2.553620 3.913614 1.511320 19 O 23.728721 22.249346 3.380208 2.435841 4.756867 20 O 23.909974 22.567882 3.014607 2.397653 4.366394 21 O 18.630623 17.318914 3.573172 4.881273 2.428324 22 O 18.302812 16.906239 2.887623 4.313865 2.383063 23 H 4.734270 4.658135 17.038911 18.468143 16.355958 24 H 4.891204 4.816086 17.528195 18.930061 16.959853 25 H 6.309653 5.262391 14.984755 16.359577 14.283547 26 H 6.396644 5.345469 15.555573 16.892997 14.983856 27 H 4.108803 2.961881 17.807450 19.122771 17.131887 28 H 3.954925 2.721586 17.290761 18.629949 16.498543 29 H 7.271673 6.955118 14.973996 16.433302 14.418823 30 H 8.374349 8.192315 15.353611 16.787226 15.018810 31 H 7.983380 7.474438 15.420845 16.794449 15.071179 32 H 9.704905 8.650910 11.731687 13.148847 11.139739 33 H 1.014458 3.193067 21.383213 22.771421 20.618564 34 H 1.015831 2.513098 21.936770 23.273984 21.129009 35 H 2.459717 1.013678 20.270484 21.552980 19.371246 36 H 3.219322 1.011745 18.837858 20.113818 17.993704 37 H 21.411618 20.091230 1.095540 2.167502 2.175897 38 H 20.658926 19.227104 1.096311 2.165922 2.166026 39 H 23.093252 21.624550 2.157728 1.096990 2.749875 40 H 20.950530 19.526966 2.183776 2.832204 1.093746 41 H 20.307171 18.758011 2.150239 2.727634 1.096427 42 H 23.342304 21.708870 3.351447 2.040078 3.833960 43 H 22.217672 20.602221 2.790994 2.025447 3.508787 44 H 24.466483 23.146219 3.840422 3.228517 5.265282 45 H 17.445017 16.102117 3.789814 5.256418 3.206825 16 17 18 19 20 16 C 0.000000 17 N 2.488014 0.000000 18 C 5.061353 4.352354 0.000000 19 O 1.211601 2.827354 5.880995 0.000000 20 O 1.354952 3.664446 5.414102 2.255035 0.000000 21 O 6.040224 5.394814 1.210954 6.950254 6.221158 22 O 5.248459 4.607394 1.360484 5.846345 5.736348 23 H 19.235693 18.504180 14.934361 19.571779 19.616401 24 H 19.606234 18.926707 15.578745 19.842169 20.031368 25 H 17.166634 16.289690 12.919344 17.460238 17.649813 26 H 17.598587 16.775100 13.674302 17.779126 18.132735 27 H 19.907789 18.935982 15.827588 20.103623 20.475023 28 H 19.507873 18.477419 15.158434 19.801787 20.034743 29 H 17.098198 16.573198 12.985812 17.427517 17.415080 30 H 17.266322 16.955136 13.644464 17.473014 17.574956 31 H 17.301501 16.825926 13.755058 17.431738 17.729769 32 H 13.883219 13.200905 9.754047 14.203792 14.304287 33 H 23.602113 22.698177 19.227032 23.911999 24.047175 34 H 24.151161 23.100324 19.784696 24.429242 24.674308 35 H 22.520777 21.295873 18.077950 22.817551 23.105695 36 H 21.042095 19.847654 16.713233 21.300593 21.647865 37 H 2.669722 3.405369 2.837360 3.670196 2.656172 38 H 2.766348 2.711219 2.771046 3.295791 3.463373 39 H 2.134123 2.085684 4.185289 3.177485 2.538948 40 H 4.196198 3.403455 2.108786 5.214926 4.469342 41 H 4.168846 2.577310 2.131285 4.866090 4.919218 42 H 2.764958 1.018761 5.269900 2.971448 3.896936 43 H 2.574178 1.020552 4.692248 2.506506 3.892811 44 H 1.881044 4.354513 6.248417 2.290274 0.976301 45 H 6.153570 5.579238 1.877324 6.756167 6.551109 21 22 23 24 25 21 O 0.000000 22 O 2.250655 0.000000 23 H 14.564797 14.173913 0.000000 24 H 15.329966 14.697183 1.757940 0.000000 25 H 12.646047 12.110560 2.506883 3.072896 0.000000 26 H 13.536912 12.734772 3.077876 2.538225 1.762202 27 H 15.626768 14.960113 3.059039 2.501067 3.145676 28 H 14.842040 14.411094 2.505731 3.064494 2.565501 29 H 12.667571 12.163693 2.556816 3.026440 2.519596 30 H 13.484291 12.669582 4.127050 3.525599 4.176287 31 H 13.686532 12.716272 4.164749 3.167050 3.695709 32 H 9.541901 8.884807 5.368378 5.826328 3.434026 33 H 18.835960 18.499608 4.563659 4.628355 6.453833 34 H 19.429317 19.055955 5.639561 5.615613 7.071541 35 H 17.723095 17.409144 5.353791 5.706987 5.981940 36 H 16.423401 15.981369 4.410191 4.622308 4.552480 37 H 3.632568 3.244367 17.151051 17.663284 15.197559 38 H 3.921255 2.553865 16.497292 16.894235 14.411771 39 H 4.954127 4.877259 19.030136 19.573080 16.953967 40 H 2.544420 3.285505 16.951680 17.640268 14.929906 41 H 3.056248 2.715060 16.420227 16.996098 14.255491 42 H 6.249405 5.608224 19.474675 19.898272 17.241457 43 H 5.831188 4.650776 18.296846 18.628110 16.057794 44 H 7.077400 6.445368 20.127340 20.480283 18.181327 45 H 2.269751 0.975732 13.275005 13.835334 11.258742 26 27 28 29 30 26 H 0.000000 27 H 2.544541 0.000000 28 H 3.063366 1.767995 0.000000 29 H 3.053928 4.710427 4.409064 0.000000 30 H 3.654810 5.523609 5.916627 2.327868 0.000000 31 H 2.575217 4.588424 5.315188 2.917319 1.618300 32 H 4.140169 6.410080 5.965701 3.454153 4.477041 33 H 6.479893 4.368406 4.334838 7.062428 8.023946 34 H 7.014746 4.583879 4.646811 8.145861 9.131368 35 H 6.243690 3.941696 3.432290 7.697043 9.072039 36 H 4.692930 2.516106 2.114753 6.493758 7.798961 37 H 15.795350 18.088134 17.553694 15.012404 15.356756 38 H 14.881149 17.170881 16.745321 14.403529 14.668012 39 H 17.575024 19.769006 19.195882 17.024665 17.478375 40 H 15.720316 17.823162 17.106338 15.050528 15.749071 41 H 14.922013 17.012146 16.400539 14.573352 15.201687 42 H 17.723896 19.860167 19.399350 17.568092 17.956933 43 H 16.441049 18.632784 18.265542 16.340916 16.605497 44 H 18.596040 20.976689 20.598130 17.876827 17.921312 45 H 11.932136 14.158438 13.576475 11.256071 11.816688 31 32 33 34 35 31 H 0.000000 32 H 4.439030 0.000000 33 H 7.768137 9.773762 0.000000 34 H 8.628513 10.496246 1.675096 0.000000 35 H 8.416770 9.320886 3.448497 2.521380 0.000000 36 H 7.002457 7.864873 4.000698 3.508341 1.680030 37 H 15.534220 11.878404 21.560783 22.190998 20.600083 38 H 14.679767 11.147457 20.845101 21.389840 19.764713 39 H 17.533958 13.760696 23.323476 23.833748 22.078578 40 H 15.857975 11.822910 21.193005 21.714402 19.929061 41 H 15.140915 11.215608 20.592662 21.019515 19.185678 42 H 17.806257 14.184523 23.638115 24.011659 22.171888 43 H 16.423267 12.970393 22.487707 22.879737 21.114952 44 H 18.082214 14.813253 24.580550 25.228304 23.712535 45 H 11.912968 8.013254 17.623633 18.215829 16.605969 36 37 38 39 40 36 H 0.000000 37 H 19.179887 0.000000 38 H 18.290145 1.764441 0.000000 39 H 20.679929 2.505252 3.059566 0.000000 40 H 18.599984 2.519240 3.081057 2.587002 0.000000 41 H 17.801135 3.065064 2.513503 3.020178 1.768986 42 H 20.731193 4.176972 3.679684 2.312522 4.058683 43 H 19.627671 3.726947 2.624537 2.913983 4.145000 44 H 22.231016 3.457297 4.107030 3.457244 5.428522 45 H 15.192027 3.994239 3.465509 5.772137 3.974875 41 42 43 44 45 41 H 0.000000 42 H 3.405589 0.000000 43 H 3.081097 1.619779 0.000000 44 H 5.792561 4.513909 4.420002 0.000000 45 H 3.564712 6.576729 5.614555 7.237652 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.977347 0.576436 -0.294306 2 6 0 6.518216 0.660074 0.162548 3 6 0 8.776404 -0.487411 0.464964 4 6 0 5.724416 1.776015 -0.555872 5 7 0 10.146489 -0.524151 -0.016487 6 6 0 4.240910 1.653086 -0.201839 7 7 0 6.270078 3.089986 -0.233861 8 6 0 10.897532 -1.505862 0.316076 9 8 0 3.637292 2.394048 0.544243 10 8 0 3.653004 0.588704 -0.803731 11 7 0 12.171833 -1.637502 -0.252842 12 7 0 10.614600 -2.528724 1.223644 13 6 0 -8.972062 -0.263648 -0.239824 14 6 0 -10.341072 -0.561423 0.414337 15 6 0 -8.206430 -1.556802 -0.559269 16 6 0 -11.113522 0.749201 0.583859 17 7 0 -10.162127 -1.275185 1.673319 18 6 0 -6.820113 -1.324387 -1.114424 19 8 0 -11.296356 1.314473 1.639802 20 8 0 -11.562280 1.236432 -0.598138 21 8 0 -6.364198 -1.824835 -2.118467 22 8 0 -6.093933 -0.476613 -0.336698 23 1 0 8.018694 0.343313 -1.366896 24 1 0 8.462005 1.548977 -0.166811 25 1 0 6.010885 -0.297634 -0.009563 26 1 0 6.472328 0.849905 1.245659 27 1 0 8.745817 -0.253250 1.543967 28 1 0 8.266819 -1.465416 0.349387 29 1 0 5.817630 1.615925 -1.637232 30 1 0 5.824007 3.795213 -0.818918 31 1 0 5.994582 3.325267 0.720221 32 1 0 2.726520 0.578731 -0.496864 33 1 0 12.397194 -0.806530 -0.789334 34 1 0 12.897580 -1.843307 0.427487 35 1 0 11.013245 -3.426799 0.974471 36 1 0 9.640076 -2.604334 1.484821 37 1 0 -9.131001 0.321511 -1.152258 38 1 0 -8.378954 0.355343 0.443529 39 1 0 -10.917213 -1.197088 -0.269314 40 1 0 -8.746317 -2.164305 -1.291214 41 1 0 -8.119693 -2.143454 0.362939 42 1 0 -11.061643 -1.625891 1.998510 43 1 0 -9.864778 -0.604257 2.382520 44 1 0 -12.010087 2.080383 -0.397187 45 1 0 -5.221797 -0.402613 -0.767922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5040501 0.0207545 0.0203539 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1473.2326800214 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14278183 A.U. after 10 cycles Convg = 0.4271D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000225092 RMS 0.000025260 Step number 54 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 7.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00016 0.00049 0.00134 0.00187 Eigenvalues --- 0.00228 0.00237 0.00242 0.00277 0.00318 Eigenvalues --- 0.00362 0.00389 0.00579 0.00944 0.01418 Eigenvalues --- 0.02131 0.02700 0.02883 0.02990 0.03036 Eigenvalues --- 0.03260 0.03420 0.03545 0.03584 0.03667 Eigenvalues --- 0.03683 0.03749 0.03902 0.04125 0.04299 Eigenvalues --- 0.04581 0.04617 0.04637 0.04672 0.04741 Eigenvalues --- 0.04764 0.04842 0.05027 0.05337 0.05444 Eigenvalues --- 0.05758 0.05994 0.06123 0.06582 0.06636 Eigenvalues --- 0.07027 0.08093 0.08300 0.08340 0.09793 Eigenvalues --- 0.11466 0.12051 0.12215 0.12269 0.12829 Eigenvalues --- 0.13156 0.14050 0.14906 0.15761 0.15862 Eigenvalues --- 0.15940 0.16001 0.16021 0.16036 0.16083 Eigenvalues --- 0.16134 0.16461 0.16801 0.17414 0.17777 Eigenvalues --- 0.19376 0.19565 0.21677 0.21929 0.22158 Eigenvalues --- 0.22251 0.23165 0.24144 0.24701 0.24954 Eigenvalues --- 0.25010 0.25356 0.25714 0.26587 0.27215 Eigenvalues --- 0.27371 0.27439 0.27592 0.27857 0.28131 Eigenvalues --- 0.29213 0.33849 0.34245 0.34277 0.34297 Eigenvalues --- 0.34312 0.34370 0.34385 0.34399 0.34418 Eigenvalues --- 0.34435 0.34464 0.34507 0.34828 0.35715 Eigenvalues --- 0.36680 0.37615 0.37981 0.43990 0.43996 Eigenvalues --- 0.44015 0.44214 0.45462 0.46516 0.52634 Eigenvalues --- 0.58776 0.60887 0.61164 0.61712 0.63224 Eigenvalues --- 0.67359 0.75094 0.76794 0.78538 0.89299 Eigenvalues --- 0.90757 0.93910 0.94537 1.003881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.283 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01664662 RMS(Int)= 0.00005560 Iteration 2 RMS(Cart)= 0.00021148 RMS(Int)= 0.00000987 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89367 0.00001 0.00000 0.00002 0.00002 2.89369 R2 2.89489 0.00000 0.00000 0.00008 0.00008 2.89498 R3 2.07569 -0.00000 0.00000 0.00002 0.00002 2.07571 R4 2.06749 -0.00000 0.00000 -0.00001 -0.00001 2.06748 R5 2.92241 -0.00001 0.00000 0.00000 0.00000 2.92241 R6 2.07372 -0.00000 0.00000 0.00003 0.00003 2.07375 R7 2.07979 0.00000 0.00000 -0.00002 -0.00002 2.07977 R8 2.74517 0.00003 0.00000 -0.00007 -0.00007 2.74510 R9 2.08728 -0.00002 0.00000 -0.00011 -0.00011 2.08717 R10 2.09541 -0.00001 0.00000 0.00002 0.00002 2.09543 R11 2.89149 0.00006 0.00000 0.00007 0.00007 2.89157 R12 2.75664 -0.00002 0.00000 -0.00003 -0.00003 2.75661 R13 2.07324 0.00001 0.00000 -0.00002 -0.00002 2.07322 R14 2.41886 -0.00002 0.00000 -0.00000 -0.00000 2.41886 R15 2.29119 0.00002 0.00000 0.00000 0.00000 2.29119 R16 2.56392 -0.00003 0.00000 -0.00001 -0.00001 2.56390 R17 1.92587 -0.00000 0.00000 -0.00001 -0.00001 1.92586 R18 1.92857 -0.00000 0.00000 -0.00001 -0.00001 1.92856 R19 2.64888 -0.00002 0.00000 0.00006 0.00006 2.64894 R20 2.63884 0.00012 0.00000 -0.00004 -0.00004 2.63880 R21 1.84443 0.00009 0.00000 0.00014 0.00013 1.84456 R22 16.87538 0.00003 0.00000 0.02259 0.02260 16.89798 R23 1.91705 0.00002 0.00000 0.00003 0.00003 1.91708 R24 1.91964 0.00001 0.00000 0.00003 0.00003 1.91967 R25 1.91557 -0.00000 0.00000 -0.00004 -0.00004 1.91554 R26 1.91192 -0.00001 0.00000 -0.00004 -0.00004 1.91188 R27 2.92192 -0.00000 0.00000 -0.00008 -0.00008 2.92184 R28 2.90335 0.00000 0.00000 -0.00001 -0.00001 2.90334 R29 2.07027 -0.00000 0.00000 -0.00003 -0.00003 2.07024 R30 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R31 2.89267 0.00008 0.00000 0.00021 0.00021 2.89288 R32 2.75570 -0.00002 0.00000 0.00001 0.00001 2.75571 R33 2.07301 0.00001 0.00000 0.00005 0.00005 2.07306 R34 2.85598 -0.00001 0.00000 0.00002 0.00002 2.85600 R35 2.06688 0.00000 0.00000 0.00001 0.00001 2.06689 R36 2.07195 0.00000 0.00000 0.00002 0.00002 2.07196 R37 2.28959 0.00004 0.00000 0.00002 0.00002 2.28961 R38 2.56049 -0.00023 0.00000 -0.00015 -0.00015 2.56034 R39 1.92518 -0.00001 0.00000 -0.00001 -0.00001 1.92517 R40 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92857 R41 2.28837 0.00002 0.00000 0.00004 0.00004 2.28841 R42 2.57094 -0.00005 0.00000 -0.00022 -0.00022 2.57073 R43 1.84494 0.00003 0.00000 0.00001 0.00001 1.84495 R44 16.78985 -0.00002 0.00000 0.02881 0.02880 16.81865 R45 1.84387 -0.00001 0.00000 -0.00005 -0.00004 1.84382 A1 1.96827 -0.00001 0.00000 -0.00005 -0.00005 1.96822 A2 1.91644 -0.00000 0.00000 -0.00006 -0.00006 1.91638 A3 1.91643 0.00001 0.00000 0.00013 0.00013 1.91657 A4 1.89332 0.00000 0.00000 -0.00001 -0.00001 1.89331 A5 1.90551 0.00000 0.00000 -0.00001 -0.00001 1.90550 A6 1.86062 -0.00000 0.00000 -0.00001 -0.00001 1.86061 A7 1.97135 0.00001 0.00000 0.00003 0.00003 1.97139 A8 1.92418 -0.00000 0.00000 -0.00010 -0.00010 1.92408 A9 1.92066 -0.00000 0.00000 0.00004 0.00004 1.92070 A10 1.89611 -0.00001 0.00000 -0.00004 -0.00004 1.89607 A11 1.88737 0.00000 0.00000 0.00006 0.00006 1.88743 A12 1.86044 0.00000 0.00000 0.00001 0.00001 1.86045 A13 1.92330 -0.00001 0.00000 -0.00001 -0.00001 1.92330 A14 1.89917 0.00001 0.00000 0.00009 0.00009 1.89926 A15 1.89773 -0.00001 0.00000 -0.00019 -0.00019 1.89754 A16 1.93397 -0.00001 0.00000 -0.00058 -0.00058 1.93339 A17 1.95690 0.00001 0.00000 0.00066 0.00066 1.95756 A18 1.85051 0.00000 0.00000 0.00002 0.00002 1.85053 A19 1.90943 -0.00000 0.00000 -0.00015 -0.00015 1.90928 A20 1.93417 0.00001 0.00000 0.00006 0.00006 1.93424 A21 1.88491 -0.00000 0.00000 -0.00003 -0.00003 1.88489 A22 1.96488 -0.00001 0.00000 0.00005 0.00005 1.96492 A23 1.87413 -0.00000 0.00000 -0.00001 -0.00001 1.87412 A24 1.89360 0.00000 0.00000 0.00008 0.00008 1.89368 A25 2.07908 0.00006 0.00000 0.00072 0.00072 2.07979 A26 2.18459 -0.00002 0.00000 0.00000 0.00000 2.18459 A27 1.96113 0.00002 0.00000 0.00006 0.00006 1.96119 A28 2.13731 -0.00000 0.00000 -0.00006 -0.00006 2.13724 A29 1.91013 0.00000 0.00000 0.00005 0.00005 1.91018 A30 1.88920 -0.00000 0.00000 0.00002 0.00002 1.88923 A31 1.83278 0.00000 0.00000 0.00009 0.00009 1.83287 A32 2.09438 0.00001 0.00000 -0.00009 -0.00009 2.09429 A33 2.22909 0.00002 0.00000 0.00040 0.00040 2.22949 A34 1.95972 -0.00003 0.00000 -0.00031 -0.00031 1.95940 A35 1.85444 -0.00006 0.00000 -0.00069 -0.00065 1.85379 A36 2.11290 -0.00002 0.00000 -0.00540 -0.00543 2.10747 A37 0.33088 0.00005 0.00000 0.00062 0.00066 0.33154 A38 1.91736 0.00000 0.00000 -0.00016 -0.00016 1.91720 A39 1.97871 -0.00002 0.00000 -0.00019 -0.00019 1.97852 A40 1.94059 -0.00001 0.00000 -0.00021 -0.00021 1.94038 A41 1.99272 -0.00001 0.00000 0.00008 0.00008 1.99280 A42 2.00168 0.00001 0.00000 0.00032 0.00032 2.00200 A43 1.95632 0.00001 0.00000 0.00034 0.00034 1.95666 A44 1.94668 0.00000 0.00000 -0.00011 -0.00011 1.94656 A45 1.90368 0.00001 0.00000 0.00016 0.00016 1.90385 A46 1.90078 -0.00001 0.00000 -0.00014 -0.00014 1.90064 A47 1.92698 -0.00001 0.00000 -0.00001 -0.00001 1.92697 A48 1.91264 0.00001 0.00000 0.00003 0.00003 1.91267 A49 1.87135 0.00000 0.00000 0.00007 0.00007 1.87142 A50 1.90578 0.00001 0.00000 0.00029 0.00029 1.90607 A51 1.92930 -0.00001 0.00000 -0.00004 -0.00004 1.92926 A52 1.88909 0.00001 0.00000 0.00008 0.00008 1.88917 A53 1.96643 0.00000 0.00000 -0.00006 -0.00006 1.96637 A54 1.87562 -0.00001 0.00000 -0.00023 -0.00023 1.87539 A55 1.89533 0.00000 0.00000 -0.00005 -0.00005 1.89528 A56 1.98674 0.00002 0.00000 0.00014 0.00014 1.98688 A57 1.93977 -0.00001 0.00000 -0.00007 -0.00007 1.93970 A58 1.89114 -0.00001 0.00000 -0.00007 -0.00007 1.89107 A59 1.86751 -0.00000 0.00000 -0.00001 -0.00001 1.86750 A60 1.89513 -0.00000 0.00000 -0.00004 -0.00004 1.89509 A61 1.88046 0.00001 0.00000 0.00005 0.00005 1.88050 A62 2.17990 -0.00003 0.00000 -0.00005 -0.00005 2.17985 A63 1.95887 0.00001 0.00000 0.00005 0.00005 1.95892 A64 2.14425 0.00002 0.00000 -0.00000 -0.00000 2.14424 A65 1.91318 0.00000 0.00000 -0.00004 -0.00004 1.91314 A66 1.89013 0.00000 0.00000 -0.00001 -0.00001 1.89012 A67 1.83563 0.00000 0.00000 -0.00002 -0.00002 1.83561 A68 2.19736 -0.00001 0.00000 -0.00008 -0.00008 2.19728 A69 1.95569 0.00000 0.00000 0.00009 0.00009 1.95578 A70 2.13004 0.00001 0.00000 -0.00001 -0.00001 2.13003 A71 1.85793 0.00002 0.00000 0.00007 0.00007 1.85800 A72 2.20634 -0.00006 0.00000 -0.00976 -0.00974 2.19660 A73 1.84597 -0.00004 0.00000 -0.00031 -0.00032 1.84565 A74 0.44099 -0.00001 0.00000 -0.00683 -0.00681 0.43418 A75 2.82161 -0.00006 0.00000 -0.00149 -0.00152 2.82009 A76 2.68711 0.00002 0.00000 0.00765 0.00762 2.69473 D1 3.09603 0.00001 0.00000 0.00153 0.00153 3.09756 D2 -1.06232 0.00000 0.00000 0.00143 0.00143 -1.06089 D3 0.98494 -0.00000 0.00000 0.00141 0.00141 0.98635 D4 -1.07355 0.00000 0.00000 0.00144 0.00144 -1.07211 D5 1.05129 0.00000 0.00000 0.00134 0.00134 1.05263 D6 3.09855 -0.00000 0.00000 0.00132 0.00132 3.09987 D7 0.96682 0.00001 0.00000 0.00148 0.00148 0.96829 D8 3.09166 0.00000 0.00000 0.00137 0.00137 3.09303 D9 -1.14427 -0.00000 0.00000 0.00135 0.00135 -1.14291 D10 3.13603 0.00000 0.00000 0.00087 0.00087 3.13690 D11 -1.02338 -0.00001 0.00000 0.00020 0.00020 -1.02318 D12 0.98473 -0.00000 0.00000 0.00018 0.00018 0.98491 D13 1.00932 0.00001 0.00000 0.00099 0.00099 1.01031 D14 3.13309 -0.00000 0.00000 0.00032 0.00032 3.13341 D15 -1.14198 0.00000 0.00000 0.00030 0.00030 -1.14168 D16 -1.01179 0.00001 0.00000 0.00100 0.00100 -1.01079 D17 1.11197 -0.00000 0.00000 0.00034 0.00034 1.11231 D18 3.12009 0.00000 0.00000 0.00031 0.00031 3.12040 D19 2.99299 -0.00001 0.00000 -0.00064 -0.00064 2.99236 D20 -1.11357 -0.00001 0.00000 -0.00064 -0.00064 -1.11420 D21 0.95833 -0.00000 0.00000 -0.00052 -0.00052 0.95781 D22 0.85241 -0.00000 0.00000 -0.00050 -0.00050 0.85191 D23 3.02904 -0.00001 0.00000 -0.00050 -0.00050 3.02854 D24 -1.18225 0.00000 0.00000 -0.00039 -0.00039 -1.18264 D25 -1.16031 -0.00000 0.00000 -0.00052 -0.00052 -1.16083 D26 1.01632 -0.00000 0.00000 -0.00053 -0.00053 1.01580 D27 3.08822 0.00000 0.00000 -0.00041 -0.00041 3.08781 D28 -2.91779 0.00005 0.00000 0.01043 0.01043 -2.90736 D29 1.26242 0.00005 0.00000 0.01071 0.01071 1.27312 D30 -0.80141 0.00004 0.00000 0.01063 0.01063 -0.79077 D31 1.85925 0.00002 0.00000 -0.00078 -0.00078 1.85846 D32 -1.26332 0.00001 0.00000 -0.00062 -0.00062 -1.26394 D33 -0.29940 0.00001 0.00000 -0.00079 -0.00079 -0.30019 D34 2.86122 -0.00000 0.00000 -0.00062 -0.00062 2.86060 D35 -2.38246 0.00001 0.00000 -0.00090 -0.00090 -2.38336 D36 0.77816 0.00000 0.00000 -0.00074 -0.00074 0.77742 D37 2.99853 0.00000 0.00000 -0.00124 -0.00124 2.99729 D38 -1.29628 0.00000 0.00000 -0.00110 -0.00110 -1.29738 D39 -1.13981 0.00000 0.00000 -0.00136 -0.00136 -1.14117 D40 0.84857 0.00001 0.00000 -0.00122 -0.00122 0.84735 D41 0.93189 -0.00000 0.00000 -0.00129 -0.00129 0.93060 D42 2.92027 -0.00000 0.00000 -0.00115 -0.00115 2.91911 D43 3.01997 -0.00001 0.00000 -0.00102 -0.00102 3.01895 D44 -0.12436 -0.00001 0.00000 -0.00114 -0.00114 -0.12550 D45 3.11064 -0.00003 0.00000 0.00006 0.00008 3.11072 D46 -2.94592 -0.00001 0.00000 0.00727 0.00725 -2.93867 D47 -0.01252 -0.00004 0.00000 0.00022 0.00024 -0.01228 D48 0.21411 -0.00002 0.00000 0.00743 0.00741 0.22152 D49 0.15224 0.00001 0.00000 -0.00110 -0.00110 0.15114 D50 2.33526 -0.00002 0.00000 -0.00164 -0.00164 2.33361 D51 -2.98701 0.00001 0.00000 -0.00100 -0.00100 -2.98801 D52 -0.80399 -0.00002 0.00000 -0.00154 -0.00154 -0.80554 D53 2.54215 -0.00002 0.00000 -0.00146 -0.00146 2.54070 D54 0.25053 -0.00002 0.00000 -0.00236 -0.00236 0.24817 D55 -0.60200 -0.00002 0.00000 -0.00157 -0.00157 -0.60357 D56 -2.89362 -0.00002 0.00000 -0.00247 -0.00247 -2.89609 D57 2.54438 0.00002 0.00000 -0.02429 -0.02431 2.52007 D58 0.03690 -0.00001 0.00000 -0.00023 -0.00024 0.03667 D59 -0.96924 0.00003 0.00000 -0.03025 -0.03024 -0.99948 D60 -0.24310 -0.00000 0.00000 -0.00390 -0.00392 -0.24702 D61 -3.04600 0.00000 0.00000 0.00071 0.00071 -3.04529 D62 1.06448 0.00000 0.00000 0.00061 0.00061 1.06510 D63 -1.00923 0.00000 0.00000 0.00064 0.00064 -1.00859 D64 -0.91295 -0.00000 0.00000 0.00074 0.00074 -0.91221 D65 -3.08565 -0.00000 0.00000 0.00064 0.00064 -3.08501 D66 1.12382 -0.00000 0.00000 0.00067 0.00067 1.12449 D67 1.12409 0.00000 0.00000 0.00084 0.00084 1.12493 D68 -1.04861 0.00000 0.00000 0.00074 0.00074 -1.04787 D69 -3.12233 0.00000 0.00000 0.00077 0.00077 -3.12155 D70 -3.07280 0.00000 0.00000 0.00056 0.00056 -3.07224 D71 1.10033 0.00001 0.00000 0.00053 0.00053 1.10085 D72 -0.96262 0.00001 0.00000 0.00055 0.00055 -0.96207 D73 1.09080 -0.00000 0.00000 0.00044 0.00044 1.09124 D74 -1.01926 -0.00000 0.00000 0.00040 0.00040 -1.01886 D75 -3.08221 0.00000 0.00000 0.00043 0.00043 -3.08178 D76 -0.96663 -0.00000 0.00000 0.00034 0.00034 -0.96630 D77 -3.07669 -0.00000 0.00000 0.00030 0.00030 -3.07639 D78 1.14354 -0.00000 0.00000 0.00033 0.00033 1.14387 D79 -1.86470 -0.00001 0.00000 -0.00262 -0.00262 -1.86732 D80 1.25743 0.00000 0.00000 -0.00238 -0.00238 1.25504 D81 0.28608 -0.00001 0.00000 -0.00250 -0.00250 0.28359 D82 -2.87498 -0.00000 0.00000 -0.00226 -0.00226 -2.87724 D83 2.37318 -0.00001 0.00000 -0.00274 -0.00274 2.37044 D84 -0.78788 -0.00000 0.00000 -0.00251 -0.00251 -0.79039 D85 -2.94629 0.00000 0.00000 0.00064 0.00064 -2.94565 D86 1.34307 -0.00000 0.00000 0.00069 0.00069 1.34376 D87 1.19927 -0.00000 0.00000 0.00034 0.00034 1.19960 D88 -0.79456 -0.00001 0.00000 0.00039 0.00039 -0.79417 D89 -0.87638 0.00001 0.00000 0.00069 0.00069 -0.87569 D90 -2.87020 0.00000 0.00000 0.00074 0.00074 -2.86946 D91 -2.25952 0.00001 0.00000 0.00047 0.00047 -2.25905 D92 0.89691 0.00001 0.00000 0.00064 0.00064 0.89755 D93 -0.10954 0.00000 0.00000 0.00046 0.00046 -0.10907 D94 3.04689 0.00000 0.00000 0.00064 0.00064 3.04753 D95 1.91572 0.00001 0.00000 0.00049 0.00049 1.91622 D96 -1.21104 0.00001 0.00000 0.00067 0.00067 -1.21037 D97 -3.10738 -0.00001 0.00000 -0.00036 -0.00036 -3.10774 D98 0.01521 0.00000 0.00000 -0.00013 -0.00013 0.01508 D99 2.84202 0.00004 0.00000 0.00184 0.00189 2.84391 D100 3.12792 0.00003 0.00000 0.00270 0.00265 3.13058 D101 -0.28540 0.00005 0.00000 0.00201 0.00206 -0.28334 D102 0.00050 0.00003 0.00000 0.00287 0.00282 0.00333 D103 0.42921 0.00001 0.00000 0.01135 0.01135 0.44056 D104 -0.25992 0.00001 0.00000 -0.00306 -0.00306 -0.26298 D105 -2.56083 0.00002 0.00000 0.01606 0.01611 -2.54472 D106 0.02013 0.00000 0.00000 0.00061 0.00062 0.02075 Item Value Threshold Converged? Maximum Force 0.000225 0.002500 YES RMS Force 0.000025 0.001667 YES Maximum Displacement 0.060806 0.010000 NO RMS Displacement 0.016733 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531277 0.000000 3 C 1.531955 2.550999 0.000000 4 C 2.565796 1.546473 3.934518 0.000000 5 N 2.448195 3.820816 1.452643 5.013676 0.000000 6 C 3.889486 2.510872 5.059159 1.530151 6.296722 7 N 3.039603 2.474550 4.424571 1.458738 5.305088 8 C 3.637357 4.887717 2.358126 6.187232 1.280005 9 O 4.779295 3.383672 5.892206 2.438955 7.155278 10 O 4.354196 3.024888 5.386205 2.400468 6.634683 11 N 4.741573 6.115741 3.656306 7.299658 2.323205 12 N 4.347480 5.299140 2.851198 6.753587 2.403413 13 C 16.990941 15.544883 17.790612 14.854330 19.146986 14 C 18.391587 16.930910 19.148091 16.281021 20.521003 15 C 16.340418 14.923628 17.068794 14.330070 18.410181 16 C 19.141019 17.667654 19.963343 16.931189 21.339662 17 N 18.369889 16.891350 19.029916 16.353008 20.427883 18 C 14.951286 13.555868 15.715313 12.934748 17.036608 19 O 19.423945 17.928308 20.231836 17.202459 21.627964 20 O 19.573788 18.128163 20.465655 17.310184 21.812348 21 O 14.654423 13.316624 15.424683 12.698994 16.700832 22 O 14.129142 12.691918 14.916108 12.043645 16.267119 23 H 1.098419 2.165837 2.149441 2.823184 2.665710 24 H 1.094063 2.162728 2.155225 2.775212 2.674990 25 H 2.170670 1.097380 2.811598 2.163439 4.141511 26 H 2.170595 1.100565 2.776715 2.159334 4.120875 27 H 2.158338 2.775682 1.104484 4.202441 2.113818 28 H 2.160298 2.758568 1.108852 4.217322 2.134212 29 H 2.747218 2.154894 4.194437 1.097101 5.093370 30 H 3.907911 3.357694 5.358240 2.038709 6.163252 31 H 3.539254 2.773408 4.728868 2.025240 5.711531 32 H 5.254582 3.849531 6.217400 3.228512 7.516487 33 H 4.656007 6.132206 3.844846 7.157046 2.396106 34 H 5.530143 6.858228 4.338859 8.094585 3.082641 35 H 5.179297 6.127411 3.729270 7.571604 3.187180 36 H 4.006043 4.707255 2.505141 6.219769 2.615313 37 H 17.147424 15.725154 18.020280 14.947186 19.349688 38 H 16.401859 14.931351 17.208766 14.231094 18.583561 39 H 18.995701 17.559086 19.744979 16.918404 21.099115 40 H 16.983691 15.600550 17.705548 15.014372 19.020481 41 H 16.358514 14.926195 17.004467 14.429087 18.367687 42 H 19.333465 17.854610 19.967054 17.340540 21.368034 43 H 18.118063 16.619448 18.783160 16.072483 20.196858 44 H 20.068930 18.617651 20.992175 17.757599 22.340515 45 H 13.259091 11.839949 14.073824 11.169369 15.407806 6 7 8 9 10 6 C 0.000000 7 N 2.486670 0.000000 8 C 7.385217 6.546935 0.000000 9 O 1.212446 2.832401 8.244781 0.000000 10 O 1.356760 3.664716 7.620764 2.253076 0.000000 11 N 8.584624 7.562051 1.401760 9.471694 8.818387 12 N 7.754648 7.255181 1.396394 8.568220 7.887811 13 C 13.365918 15.615856 19.942604 12.923645 12.683541 14 C 14.780405 17.034189 21.289923 14.306308 14.113428 15 C 12.866104 15.209205 19.145446 12.539304 12.063298 16 C 15.425872 17.579705 22.162148 14.867149 14.858514 17 N 14.840295 17.130033 21.141359 14.347508 14.181620 18 C 11.491908 13.837719 17.792969 11.220313 10.655658 19 O 15.685113 17.787182 22.455519 15.048585 15.200803 20 O 15.830588 17.942622 22.670651 15.302899 15.249935 21 O 11.313389 13.669837 17.442624 11.162957 10.381081 22 O 10.563325 12.873541 17.059552 10.191039 9.830974 23 H 4.163989 3.447092 3.809548 5.200715 4.408083 24 H 4.223234 2.681580 3.937533 4.950185 4.945769 25 H 2.640646 3.404913 5.041889 3.630373 2.641352 26 H 2.778587 2.692051 5.101013 3.303250 3.496007 27 H 5.194080 4.525831 2.780369 5.840246 5.670518 28 H 5.121324 5.008298 2.629190 6.029649 5.179102 29 H 2.132567 2.084985 6.271070 3.181127 2.536641 30 H 2.734880 1.019119 7.425597 2.934641 3.872588 31 H 2.592237 1.020550 6.899742 2.539994 3.910504 32 H 1.879668 4.350770 8.468990 2.281602 0.976100 33 H 8.537476 7.281396 1.989904 9.419736 8.852454 34 H 9.356972 8.291977 2.031292 10.185814 9.635104 35 H 8.543199 8.151688 2.033947 9.405244 8.562197 36 H 7.079152 6.841118 2.038251 7.869919 7.156162 37 H 13.481929 15.678099 20.186477 13.054803 12.805731 38 H 12.724756 14.934373 19.399204 12.208899 12.123189 39 H 15.435953 17.721278 21.849073 15.025306 14.702126 40 H 13.579951 15.938413 19.735414 13.321652 12.712393 41 H 12.954318 15.331826 19.055233 12.614299 12.154125 42 H 15.827840 18.122514 22.061339 15.333139 15.164617 43 H 14.548300 16.787487 20.928089 13.984409 13.969826 44 H 16.279581 18.324119 23.226751 15.700295 15.763511 45 H 9.706007 12.022561 16.215063 9.383560 8.942026 11 12 13 14 15 11 N 0.000000 12 N 2.323398 0.000000 13 C 21.212934 19.801559 0.000000 14 C 22.576430 21.097429 1.546173 0.000000 15 C 20.400190 18.955272 1.536381 2.548467 0.000000 16 C 23.454328 22.021505 2.508334 1.530849 3.882873 17 N 22.454664 20.860112 2.469667 1.458259 2.981508 18 C 19.029179 17.651950 2.553741 3.913567 1.511330 19 O 23.770716 22.297162 3.381589 2.435922 4.757960 20 O 23.933020 22.597580 3.013608 2.397728 4.365420 21 O 18.636111 17.329315 3.573128 4.881193 2.428302 22 O 18.325955 16.933442 2.888140 4.313971 2.383048 23 H 4.730247 4.653023 17.056317 18.488230 16.366818 24 H 4.890638 4.819503 17.546259 18.952357 16.971632 25 H 6.307259 5.258643 15.010011 16.387611 14.302671 26 H 6.398054 5.351270 15.580996 16.923066 15.003556 27 H 4.111991 2.971085 17.836961 19.156818 17.156555 28 H 3.953938 2.716958 17.320222 18.662391 16.523067 29 H 7.267419 6.951015 14.984134 16.446328 14.420860 30 H 8.373135 8.195497 15.357640 16.796276 15.014726 31 H 7.986447 7.483368 15.431395 16.810829 15.074768 32 H 9.701541 8.646720 11.749984 13.169370 11.149450 33 H 1.014475 3.192903 21.405297 22.796905 20.635630 34 H 1.015848 2.513160 21.963449 23.304558 21.150630 35 H 2.459865 1.013659 20.298508 21.584755 19.394337 36 H 3.219478 1.011722 18.869787 20.149643 18.020649 37 H 21.430646 20.116145 1.095525 2.167574 2.175874 38 H 20.689825 19.263155 1.096312 2.165784 2.166043 39 H 23.115145 21.652956 2.157773 1.097018 2.749499 40 H 20.963272 19.545774 2.183723 2.832235 1.093751 41 H 20.332707 18.788932 2.150191 2.727172 1.096436 42 H 23.377814 21.750518 3.351314 2.040050 3.833712 43 H 22.259705 20.649837 2.791266 2.025447 3.509585 44 H 24.493097 23.179424 3.840007 3.228634 5.264759 45 H 17.465610 16.126471 3.789467 5.256003 3.206654 16 17 18 19 20 16 C 0.000000 17 N 2.488062 0.000000 18 C 5.061779 4.352199 0.000000 19 O 1.211609 2.827016 5.882729 0.000000 20 O 1.354874 3.664726 5.413131 2.254971 0.000000 21 O 6.040407 5.394862 1.210975 6.951681 6.219894 22 O 5.249540 4.606775 1.360369 5.849114 5.735985 23 H 19.261143 18.529810 14.941430 19.607412 19.633649 24 H 19.633645 18.955913 15.585065 19.880509 20.049511 25 H 17.199638 16.322385 12.934257 17.502280 17.675617 26 H 17.633225 16.811607 13.687787 17.823686 18.158832 27 H 19.945743 18.976742 15.846450 20.151094 20.504393 28 H 19.544363 18.515187 15.178838 19.846977 20.063721 29 H 17.117824 16.591452 12.983483 17.458131 17.426545 30 H 17.282040 16.971477 13.633805 17.501338 17.580726 31 H 17.323549 16.850033 13.751201 17.465735 17.741849 32 H 13.910536 13.224399 9.759364 14.240403 14.325488 33 H 23.631722 22.730605 19.239920 23.951736 24.067659 34 H 24.185885 23.138030 19.801544 24.474079 24.699948 35 H 22.556530 21.334482 18.096279 22.862857 23.132867 36 H 21.081953 19.889854 16.735102 21.349693 21.679557 37 H 2.669895 3.405369 2.837686 3.671438 2.654750 38 H 2.766986 2.710688 2.771082 3.298103 3.462415 39 H 2.134070 2.085673 4.185204 3.176811 2.539778 40 H 4.196106 3.404145 2.108793 5.215418 4.468356 41 H 4.168856 2.577160 2.131271 4.866984 4.918340 42 H 2.765099 1.018756 5.269462 2.970515 3.897946 43 H 2.574031 1.020554 4.692746 2.506349 3.892505 44 H 1.881023 4.354714 6.248073 2.290261 0.976305 45 H 6.153745 5.578755 1.876992 6.758278 6.549343 21 22 23 24 25 21 O 0.000000 22 O 2.250568 0.000000 23 H 14.561435 14.190642 0.000000 24 H 15.325224 14.712463 1.757938 0.000000 25 H 12.651330 12.133608 2.507257 3.072952 0.000000 26 H 13.540028 12.755513 3.077889 2.537854 1.762213 27 H 15.636035 14.985535 3.059066 2.501273 3.144475 28 H 14.853648 14.438570 2.505496 3.064432 2.564527 29 H 12.653457 12.172372 2.555796 3.027231 2.519699 30 H 13.460632 12.669630 4.125695 3.526411 4.176275 31 H 13.670514 12.721138 4.165078 3.169120 3.695987 32 H 9.536226 8.900047 5.367802 5.826797 3.434006 33 H 18.839147 18.520807 4.561469 4.626492 6.452379 34 H 19.436419 19.080561 5.636596 5.617502 7.069196 35 H 17.731942 17.434795 5.344967 5.707833 5.975866 36 H 16.435940 16.010052 4.405424 4.625819 4.548608 37 H 3.632588 3.245405 17.163982 17.675755 15.218938 38 H 3.921162 2.554379 16.522003 16.919376 14.443199 39 H 4.954034 4.877329 19.043687 19.589027 16.976453 40 H 2.544334 3.285479 16.955160 17.644943 14.942777 41 H 3.056364 2.714745 16.436138 17.014127 14.279024 42 H 6.249127 5.607447 19.500325 19.928401 17.274330 43 H 5.831816 4.650896 18.330121 18.665016 16.097206 44 H 7.076680 6.445871 20.148897 20.502661 18.211000 45 H 2.269337 0.975709 13.289213 13.846713 11.279171 26 27 28 29 30 26 H 0.000000 27 H 2.545172 0.000000 28 H 3.064379 1.767973 0.000000 29 H 3.053917 4.710378 4.407731 0.000000 30 H 3.654929 5.525085 5.916406 2.327509 0.000000 31 H 2.575840 4.591676 5.316944 2.917260 1.618348 32 H 4.140625 6.409740 5.964504 3.453949 4.477124 33 H 6.479502 4.368936 4.334778 7.059507 8.021749 34 H 7.017623 4.587584 4.644447 8.143398 9.133691 35 H 6.248247 3.950733 3.427631 7.688403 9.071358 36 H 4.699298 2.526201 2.109519 6.489822 7.802242 37 H 15.815481 18.112245 17.578841 15.018266 15.354774 38 H 14.912480 17.205843 16.780360 14.421841 14.680470 39 H 17.599743 19.797959 19.223125 17.030613 17.480170 40 H 15.734070 17.842182 17.125049 15.044571 15.736927 41 H 14.947674 17.042914 16.429959 14.580277 15.204307 42 H 17.761651 19.902238 19.437520 17.586339 17.974392 43 H 16.484357 18.679982 18.309609 16.367490 16.630687 44 H 18.625869 21.009405 20.630460 17.893379 17.932413 45 H 11.948564 14.180174 13.601644 11.261425 11.811263 31 32 33 34 35 31 H 0.000000 32 H 4.438164 0.000000 33 H 7.768950 9.771577 0.000000 34 H 8.635088 10.493559 1.675004 0.000000 35 H 8.423195 9.313048 3.448524 2.522840 0.000000 36 H 7.011336 7.860721 4.000798 3.508266 1.680185 37 H 15.538428 11.894103 21.577397 22.212126 20.622836 38 H 14.697514 11.172864 20.873816 21.422855 19.798749 39 H 17.544029 13.775191 23.342792 23.858320 22.104581 40 H 15.854625 11.825829 21.203193 21.729409 19.945827 41 H 15.151571 11.228382 20.615831 21.047364 19.214749 42 H 17.832098 14.207758 23.671121 24.050250 22.211280 43 H 16.455412 13.001177 22.527389 22.924618 21.160482 44 H 18.098914 14.839265 24.604664 25.257553 23.743131 45 H 11.911953 8.025373 17.642273 18.237632 16.629045 36 37 38 39 40 36 H 0.000000 37 H 19.206823 0.000000 38 H 18.327688 1.764477 0.000000 39 H 20.710379 2.505688 3.059528 0.000000 40 H 18.621030 2.519019 3.081031 2.586780 0.000000 41 H 17.833765 3.065005 2.513597 3.019155 1.769029 42 H 20.774291 4.176980 3.679292 2.312231 4.058899 43 H 19.676463 3.727001 2.624442 2.913914 4.146076 44 H 22.266096 3.456570 4.106841 3.457741 5.427769 45 H 15.217875 3.993807 3.465217 5.771690 3.974549 41 42 43 44 45 41 H 0.000000 42 H 3.404856 0.000000 43 H 3.082038 1.619762 0.000000 44 H 5.792083 4.514677 4.419692 0.000000 45 H 3.565056 6.576099 5.614813 7.236702 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.986938 0.577148 -0.291409 2 6 0 6.529088 0.657755 0.170093 3 6 0 8.791803 -0.481792 0.468672 4 6 0 5.728800 1.767460 -0.550790 5 7 0 10.160655 -0.515093 -0.016413 6 6 0 4.246862 1.640151 -0.191601 7 7 0 6.270245 3.084957 -0.236220 8 6 0 10.913229 -1.498718 0.306893 9 8 0 3.642775 2.381487 0.553734 10 8 0 3.661112 0.571285 -0.787604 11 7 0 12.185512 -1.626014 -0.267583 12 7 0 10.634493 -2.527829 1.208644 13 6 0 -8.983325 -0.259226 -0.239262 14 6 0 -10.355994 -0.565082 0.403297 15 6 0 -8.212396 -1.548237 -0.562662 16 6 0 -11.133697 0.742125 0.576174 17 7 0 -10.183801 -1.286726 1.658726 18 6 0 -6.822546 -1.308786 -1.105893 19 8 0 -11.327791 1.298374 1.634906 20 8 0 -11.573181 1.237468 -0.605846 21 8 0 -6.358431 -1.800537 -2.110502 22 8 0 -6.103625 -0.465958 -0.316337 23 1 0 8.025338 0.340573 -1.363361 24 1 0 8.469106 1.551549 -0.168810 25 1 0 6.024651 -0.302574 0.004100 26 1 0 6.486209 0.852395 1.252461 27 1 0 8.763965 -0.244411 1.546985 28 1 0 8.284791 -1.461680 0.357709 29 1 0 5.819304 1.602913 -1.631698 30 1 0 5.820519 3.785719 -0.823828 31 1 0 5.995815 3.323840 0.717272 32 1 0 2.735679 0.559513 -0.477429 33 1 0 12.407995 -0.791733 -0.800159 34 1 0 12.913961 -1.834551 0.409043 35 1 0 11.031535 -3.424271 0.951247 36 1 0 9.661487 -2.604699 1.474976 37 1 0 -9.137298 0.332118 -1.148536 38 1 0 -8.396541 0.356177 0.452739 39 1 0 -10.925656 -1.197792 -0.288522 40 1 0 -8.745578 -2.151456 -1.303023 41 1 0 -8.131098 -2.141486 0.355825 42 1 0 -11.084488 -1.642565 1.974963 43 1 0 -9.893904 -0.619604 2.374575 44 1 0 -12.025455 2.078406 -0.402276 45 1 0 -5.229498 -0.385180 -0.742232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5088764 0.0206985 0.0203031 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1472.9714324113 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14278323 A.U. after 10 cycles Convg = 0.3394D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000177906 RMS 0.000019312 Step number 55 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 6.38D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00018 0.00052 0.00133 0.00187 Eigenvalues --- 0.00227 0.00237 0.00241 0.00266 0.00313 Eigenvalues --- 0.00358 0.00388 0.00571 0.00740 0.01343 Eigenvalues --- 0.02090 0.02704 0.02893 0.02951 0.03038 Eigenvalues --- 0.03246 0.03420 0.03539 0.03581 0.03605 Eigenvalues --- 0.03724 0.03754 0.03934 0.04113 0.04305 Eigenvalues --- 0.04582 0.04609 0.04640 0.04673 0.04742 Eigenvalues --- 0.04764 0.04843 0.05028 0.05332 0.05451 Eigenvalues --- 0.05756 0.05988 0.06122 0.06584 0.06634 Eigenvalues --- 0.06906 0.08092 0.08300 0.08340 0.09800 Eigenvalues --- 0.11465 0.12036 0.12213 0.12271 0.13132 Eigenvalues --- 0.13269 0.14034 0.14758 0.15811 0.15875 Eigenvalues --- 0.15943 0.16001 0.16021 0.16037 0.16083 Eigenvalues --- 0.16141 0.16413 0.16788 0.17396 0.17780 Eigenvalues --- 0.19372 0.19562 0.21706 0.21929 0.22137 Eigenvalues --- 0.22255 0.23177 0.24106 0.24707 0.24963 Eigenvalues --- 0.25004 0.25355 0.25709 0.26437 0.27217 Eigenvalues --- 0.27352 0.27435 0.27592 0.27860 0.28130 Eigenvalues --- 0.29199 0.33654 0.34244 0.34277 0.34299 Eigenvalues --- 0.34312 0.34370 0.34386 0.34398 0.34418 Eigenvalues --- 0.34435 0.34464 0.34507 0.34784 0.35712 Eigenvalues --- 0.36592 0.37614 0.37992 0.43989 0.43996 Eigenvalues --- 0.44014 0.44215 0.45133 0.46504 0.52407 Eigenvalues --- 0.57992 0.60832 0.61157 0.61513 0.63239 Eigenvalues --- 0.67306 0.75012 0.76793 0.78597 0.88546 Eigenvalues --- 0.90735 0.93916 0.94537 1.004141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.390 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00737184 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89369 0.00001 0.00000 0.00003 0.00003 2.89372 R2 2.89498 0.00000 0.00000 0.00006 0.00006 2.89504 R3 2.07571 -0.00000 0.00000 0.00001 0.00001 2.07572 R4 2.06748 -0.00000 0.00000 -0.00001 -0.00001 2.06747 R5 2.92241 -0.00001 0.00000 -0.00002 -0.00002 2.92239 R6 2.07375 -0.00000 0.00000 0.00001 0.00001 2.07376 R7 2.07977 0.00000 0.00000 -0.00001 -0.00001 2.07976 R8 2.74510 0.00001 0.00000 -0.00004 -0.00004 2.74506 R9 2.08717 -0.00001 0.00000 -0.00010 -0.00010 2.08707 R10 2.09543 -0.00001 0.00000 -0.00001 -0.00001 2.09542 R11 2.89157 0.00004 0.00000 0.00010 0.00010 2.89167 R12 2.75661 -0.00002 0.00000 -0.00005 -0.00005 2.75657 R13 2.07322 0.00001 0.00000 -0.00000 -0.00000 2.07322 R14 2.41886 -0.00004 0.00000 -0.00004 -0.00004 2.41882 R15 2.29119 0.00002 0.00000 0.00002 0.00002 2.29121 R16 2.56390 -0.00001 0.00000 -0.00004 -0.00004 2.56387 R17 1.92586 -0.00000 0.00000 -0.00001 -0.00001 1.92585 R18 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 R19 2.64894 -0.00000 0.00000 0.00003 0.00003 2.64897 R20 2.63880 0.00012 0.00000 0.00010 0.00010 2.63891 R21 1.84456 0.00006 0.00000 0.00014 0.00014 1.84470 R22 16.89798 0.00001 0.00000 0.02171 0.02171 16.91969 R23 1.91708 0.00001 0.00000 0.00003 0.00003 1.91711 R24 1.91967 0.00001 0.00000 0.00003 0.00003 1.91970 R25 1.91554 0.00001 0.00000 -0.00002 -0.00002 1.91552 R26 1.91188 0.00001 0.00000 -0.00003 -0.00003 1.91185 R27 2.92184 0.00001 0.00000 -0.00001 -0.00001 2.92183 R28 2.90334 0.00001 0.00000 0.00002 0.00002 2.90336 R29 2.07024 -0.00000 0.00000 -0.00001 -0.00001 2.07023 R30 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R31 2.89288 0.00005 0.00000 0.00020 0.00020 2.89309 R32 2.75571 -0.00003 0.00000 -0.00005 -0.00005 2.75566 R33 2.07306 0.00000 0.00000 0.00003 0.00003 2.07310 R34 2.85600 -0.00001 0.00000 -0.00002 -0.00002 2.85598 R35 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 R36 2.07196 -0.00000 0.00000 0.00001 0.00001 2.07197 R37 2.28961 0.00003 0.00000 0.00003 0.00003 2.28964 R38 2.56034 -0.00018 0.00000 -0.00028 -0.00028 2.56006 R39 1.92517 -0.00001 0.00000 -0.00002 -0.00002 1.92515 R40 1.92857 -0.00000 0.00000 -0.00000 -0.00000 1.92856 R41 2.28841 0.00001 0.00000 0.00003 0.00003 2.28844 R42 2.57073 0.00004 0.00000 -0.00012 -0.00012 2.57061 R43 1.84495 0.00003 0.00000 0.00003 0.00003 1.84497 R44 16.81865 0.00000 0.00000 0.02333 0.02333 16.84198 R45 1.84382 0.00001 0.00000 -0.00002 -0.00002 1.84380 A1 1.96822 -0.00001 0.00000 -0.00008 -0.00008 1.96814 A2 1.91638 -0.00000 0.00000 -0.00002 -0.00002 1.91635 A3 1.91657 0.00001 0.00000 0.00007 0.00007 1.91664 A4 1.89331 0.00001 0.00000 0.00006 0.00006 1.89337 A5 1.90550 -0.00000 0.00000 -0.00003 -0.00003 1.90547 A6 1.86061 -0.00000 0.00000 0.00000 0.00000 1.86061 A7 1.97139 0.00001 0.00000 0.00007 0.00007 1.97145 A8 1.92408 0.00000 0.00000 -0.00004 -0.00004 1.92404 A9 1.92070 -0.00000 0.00000 -0.00003 -0.00003 1.92066 A10 1.89607 -0.00000 0.00000 -0.00001 -0.00001 1.89606 A11 1.88743 0.00000 0.00000 0.00001 0.00001 1.88745 A12 1.86045 0.00000 0.00000 -0.00001 -0.00001 1.86044 A13 1.92330 -0.00001 0.00000 -0.00002 -0.00002 1.92328 A14 1.89926 0.00001 0.00000 0.00002 0.00002 1.89928 A15 1.89754 -0.00000 0.00000 -0.00009 -0.00009 1.89746 A16 1.93339 -0.00001 0.00000 -0.00045 -0.00045 1.93294 A17 1.95756 0.00001 0.00000 0.00048 0.00048 1.95804 A18 1.85053 0.00000 0.00000 0.00005 0.00005 1.85058 A19 1.90928 0.00000 0.00000 -0.00017 -0.00017 1.90911 A20 1.93424 0.00001 0.00000 0.00004 0.00004 1.93427 A21 1.88489 -0.00000 0.00000 0.00005 0.00005 1.88494 A22 1.96492 -0.00001 0.00000 -0.00002 -0.00002 1.96490 A23 1.87412 -0.00000 0.00000 0.00003 0.00003 1.87415 A24 1.89368 0.00000 0.00000 0.00007 0.00007 1.89376 A25 2.07979 0.00003 0.00000 0.00058 0.00058 2.08038 A26 2.18459 -0.00002 0.00000 -0.00008 -0.00008 2.18451 A27 1.96119 0.00002 0.00000 0.00010 0.00010 1.96129 A28 2.13724 0.00000 0.00000 -0.00003 -0.00003 2.13722 A29 1.91018 0.00000 0.00000 0.00005 0.00005 1.91023 A30 1.88923 -0.00000 0.00000 0.00000 0.00000 1.88923 A31 1.83287 -0.00000 0.00000 0.00005 0.00005 1.83292 A32 2.09429 0.00001 0.00000 -0.00002 -0.00002 2.09427 A33 2.22949 0.00001 0.00000 0.00031 0.00031 2.22980 A34 1.95940 -0.00002 0.00000 -0.00029 -0.00029 1.95911 A35 1.85379 0.00001 0.00000 -0.00046 -0.00046 1.85333 A36 2.10747 0.00003 0.00000 -0.00161 -0.00161 2.10586 A37 0.33154 0.00003 0.00000 0.00030 0.00030 0.33184 A38 1.91720 0.00001 0.00000 -0.00009 -0.00009 1.91712 A39 1.97852 -0.00001 0.00000 -0.00018 -0.00018 1.97834 A40 1.94038 -0.00000 0.00000 -0.00016 -0.00016 1.94022 A41 1.99280 -0.00001 0.00000 -0.00002 -0.00002 1.99278 A42 2.00200 -0.00000 0.00000 0.00020 0.00020 2.00220 A43 1.95666 0.00000 0.00000 0.00021 0.00021 1.95687 A44 1.94656 0.00001 0.00000 -0.00006 -0.00006 1.94651 A45 1.90385 0.00000 0.00000 0.00011 0.00011 1.90396 A46 1.90064 -0.00001 0.00000 -0.00012 -0.00012 1.90053 A47 1.92697 -0.00001 0.00000 0.00001 0.00001 1.92697 A48 1.91267 -0.00000 0.00000 -0.00001 -0.00001 1.91267 A49 1.87142 0.00000 0.00000 0.00007 0.00007 1.87149 A50 1.90607 -0.00000 0.00000 0.00011 0.00011 1.90618 A51 1.92926 -0.00000 0.00000 -0.00001 -0.00001 1.92925 A52 1.88917 0.00000 0.00000 0.00007 0.00007 1.88924 A53 1.96637 0.00001 0.00000 -0.00001 -0.00001 1.96636 A54 1.87539 -0.00000 0.00000 -0.00014 -0.00014 1.87525 A55 1.89528 -0.00000 0.00000 -0.00001 -0.00001 1.89527 A56 1.98688 -0.00001 0.00000 0.00005 0.00005 1.98693 A57 1.93970 -0.00000 0.00000 -0.00006 -0.00006 1.93964 A58 1.89107 -0.00000 0.00000 -0.00010 -0.00010 1.89097 A59 1.86750 0.00000 0.00000 0.00003 0.00003 1.86754 A60 1.89509 0.00001 0.00000 -0.00002 -0.00002 1.89507 A61 1.88050 0.00001 0.00000 0.00011 0.00011 1.88061 A62 2.17985 -0.00002 0.00000 -0.00009 -0.00009 2.17976 A63 1.95892 0.00000 0.00000 0.00004 0.00004 1.95897 A64 2.14424 0.00002 0.00000 0.00005 0.00005 2.14429 A65 1.91314 0.00001 0.00000 0.00005 0.00005 1.91318 A66 1.89012 0.00001 0.00000 0.00006 0.00006 1.89018 A67 1.83561 -0.00000 0.00000 0.00003 0.00003 1.83564 A68 2.19728 0.00000 0.00000 -0.00004 -0.00004 2.19724 A69 1.95578 -0.00001 0.00000 0.00003 0.00003 1.95581 A70 2.13003 0.00001 0.00000 0.00000 0.00000 2.13003 A71 1.85800 0.00001 0.00000 0.00011 0.00011 1.85810 A72 2.19660 -0.00003 0.00000 -0.00278 -0.00278 2.19382 A73 1.84565 -0.00000 0.00000 -0.00016 -0.00017 1.84548 A74 0.43418 -0.00003 0.00000 -0.00181 -0.00181 0.43237 A75 2.82009 -0.00004 0.00000 -0.00054 -0.00054 2.81955 A76 2.69473 0.00004 0.00000 0.00207 0.00207 2.69680 D1 3.09756 0.00000 0.00000 0.00016 0.00016 3.09771 D2 -1.06089 -0.00000 0.00000 0.00017 0.00017 -1.06072 D3 0.98635 -0.00000 0.00000 0.00012 0.00012 0.98647 D4 -1.07211 0.00000 0.00000 0.00017 0.00017 -1.07194 D5 1.05263 0.00000 0.00000 0.00018 0.00018 1.05281 D6 3.09987 -0.00000 0.00000 0.00013 0.00013 3.09999 D7 0.96829 0.00000 0.00000 0.00020 0.00020 0.96849 D8 3.09303 0.00000 0.00000 0.00021 0.00021 3.09324 D9 -1.14291 -0.00000 0.00000 0.00016 0.00016 -1.14276 D10 3.13690 0.00000 0.00000 0.00068 0.00068 3.13758 D11 -1.02318 -0.00001 0.00000 0.00013 0.00013 -1.02305 D12 0.98491 -0.00000 0.00000 0.00015 0.00015 0.98507 D13 1.01031 0.00000 0.00000 0.00072 0.00072 1.01102 D14 3.13341 -0.00000 0.00000 0.00016 0.00016 3.13357 D15 -1.14168 0.00000 0.00000 0.00019 0.00019 -1.14149 D16 -1.01079 0.00000 0.00000 0.00070 0.00070 -1.01009 D17 1.11231 -0.00000 0.00000 0.00015 0.00015 1.11246 D18 3.12040 0.00000 0.00000 0.00017 0.00017 3.12058 D19 2.99236 0.00000 0.00000 -0.00011 -0.00011 2.99225 D20 -1.11420 -0.00000 0.00000 -0.00023 -0.00023 -1.11443 D21 0.95781 0.00000 0.00000 -0.00008 -0.00008 0.95773 D22 0.85191 0.00000 0.00000 -0.00010 -0.00010 0.85181 D23 3.02854 -0.00000 0.00000 -0.00022 -0.00022 3.02832 D24 -1.18264 0.00000 0.00000 -0.00007 -0.00007 -1.18271 D25 -1.16083 0.00000 0.00000 -0.00009 -0.00009 -1.16092 D26 1.01580 -0.00000 0.00000 -0.00021 -0.00021 1.01558 D27 3.08781 0.00000 0.00000 -0.00007 -0.00007 3.08774 D28 -2.90736 0.00003 0.00000 0.00802 0.00802 -2.89933 D29 1.27312 0.00003 0.00000 0.00830 0.00830 1.28142 D30 -0.79077 0.00003 0.00000 0.00823 0.00823 -0.78255 D31 1.85846 0.00001 0.00000 -0.00101 -0.00101 1.85746 D32 -1.26394 0.00001 0.00000 -0.00103 -0.00103 -1.26497 D33 -0.30019 0.00001 0.00000 -0.00092 -0.00092 -0.30110 D34 2.86060 0.00000 0.00000 -0.00094 -0.00094 2.85966 D35 -2.38336 0.00001 0.00000 -0.00102 -0.00102 -2.38438 D36 0.77742 0.00001 0.00000 -0.00104 -0.00104 0.77638 D37 2.99729 0.00000 0.00000 -0.00017 -0.00017 2.99712 D38 -1.29738 0.00000 0.00000 -0.00008 -0.00008 -1.29746 D39 -1.14117 0.00001 0.00000 -0.00038 -0.00038 -1.14154 D40 0.84735 0.00001 0.00000 -0.00029 -0.00029 0.84706 D41 0.93060 0.00000 0.00000 -0.00030 -0.00030 0.93030 D42 2.91911 0.00000 0.00000 -0.00021 -0.00021 2.91890 D43 3.01895 -0.00001 0.00000 -0.00086 -0.00086 3.01809 D44 -0.12550 -0.00001 0.00000 -0.00105 -0.00105 -0.12655 D45 3.11072 -0.00003 0.00000 -0.00095 -0.00095 3.10977 D46 -2.93867 -0.00002 0.00000 0.00095 0.00095 -2.93772 D47 -0.01228 -0.00004 0.00000 -0.00097 -0.00097 -0.01325 D48 0.22152 -0.00003 0.00000 0.00093 0.00093 0.22244 D49 0.15114 0.00000 0.00000 -0.00079 -0.00079 0.15035 D50 2.33361 -0.00000 0.00000 -0.00120 -0.00120 2.33242 D51 -2.98801 0.00001 0.00000 -0.00062 -0.00063 -2.98864 D52 -0.80554 -0.00000 0.00000 -0.00103 -0.00103 -0.80657 D53 2.54070 -0.00002 0.00000 -0.00135 -0.00135 2.53935 D54 0.24817 -0.00001 0.00000 -0.00184 -0.00184 0.24633 D55 -0.60357 -0.00002 0.00000 -0.00153 -0.00153 -0.60510 D56 -2.89609 -0.00001 0.00000 -0.00202 -0.00202 -2.89811 D57 2.52007 0.00002 0.00000 -0.00653 -0.00653 2.51354 D58 0.03667 -0.00001 0.00000 -0.00030 -0.00030 0.03637 D59 -0.99948 0.00002 0.00000 -0.00655 -0.00655 -1.00603 D60 -0.24702 0.00000 0.00000 0.00021 0.00021 -0.24680 D61 -3.04529 0.00000 0.00000 0.00031 0.00031 -3.04498 D62 1.06510 -0.00000 0.00000 0.00026 0.00026 1.06535 D63 -1.00859 -0.00000 0.00000 0.00024 0.00024 -1.00835 D64 -0.91221 0.00000 0.00000 0.00035 0.00035 -0.91186 D65 -3.08501 -0.00000 0.00000 0.00030 0.00030 -3.08471 D66 1.12449 -0.00000 0.00000 0.00028 0.00028 1.12477 D67 1.12493 0.00000 0.00000 0.00043 0.00043 1.12536 D68 -1.04787 -0.00000 0.00000 0.00037 0.00037 -1.04750 D69 -3.12155 -0.00000 0.00000 0.00036 0.00036 -3.12120 D70 -3.07224 0.00000 0.00000 0.00049 0.00049 -3.07175 D71 1.10085 0.00000 0.00000 0.00046 0.00046 1.10131 D72 -0.96207 0.00000 0.00000 0.00042 0.00042 -0.96165 D73 1.09124 -0.00000 0.00000 0.00039 0.00039 1.09162 D74 -1.01886 0.00000 0.00000 0.00035 0.00035 -1.01850 D75 -3.08178 -0.00000 0.00000 0.00032 0.00032 -3.08146 D76 -0.96630 -0.00000 0.00000 0.00031 0.00031 -0.96599 D77 -3.07639 0.00000 0.00000 0.00027 0.00027 -3.07612 D78 1.14387 -0.00000 0.00000 0.00024 0.00024 1.14411 D79 -1.86732 -0.00000 0.00000 -0.00129 -0.00129 -1.86861 D80 1.25504 0.00000 0.00000 -0.00114 -0.00114 1.25391 D81 0.28359 -0.00001 0.00000 -0.00124 -0.00124 0.28235 D82 -2.87724 0.00000 0.00000 -0.00108 -0.00108 -2.87832 D83 2.37044 -0.00001 0.00000 -0.00135 -0.00135 2.36909 D84 -0.79039 0.00000 0.00000 -0.00119 -0.00119 -0.79158 D85 -2.94565 -0.00000 0.00000 0.00048 0.00048 -2.94518 D86 1.34376 -0.00001 0.00000 0.00039 0.00039 1.34415 D87 1.19960 0.00000 0.00000 0.00035 0.00035 1.19996 D88 -0.79417 -0.00001 0.00000 0.00026 0.00026 -0.79390 D89 -0.87569 0.00000 0.00000 0.00054 0.00054 -0.87514 D90 -2.86946 -0.00000 0.00000 0.00045 0.00045 -2.86900 D91 -2.25905 0.00001 0.00000 0.00096 0.00096 -2.25809 D92 0.89755 0.00001 0.00000 0.00096 0.00096 0.89851 D93 -0.10907 0.00000 0.00000 0.00094 0.00094 -0.10814 D94 3.04753 -0.00000 0.00000 0.00094 0.00094 3.04846 D95 1.91622 0.00002 0.00000 0.00107 0.00107 1.91728 D96 -1.21037 0.00001 0.00000 0.00107 0.00107 -1.20930 D97 -3.10774 -0.00000 0.00000 -0.00023 -0.00023 -3.10797 D98 0.01508 0.00000 0.00000 -0.00008 -0.00008 0.01500 D99 2.84391 0.00002 0.00000 0.00119 0.00119 2.84510 D100 3.13058 -0.00000 0.00000 0.00151 0.00150 3.13208 D101 -0.28334 0.00002 0.00000 0.00119 0.00119 -0.28215 D102 0.00333 -0.00001 0.00000 0.00151 0.00150 0.00483 D103 0.44056 0.00001 0.00000 0.00485 0.00485 0.44541 D104 -0.26298 0.00001 0.00000 0.00057 0.00057 -0.26241 D105 -2.54472 0.00001 0.00000 0.00461 0.00461 -2.54011 D106 0.02075 0.00000 0.00000 0.00005 0.00005 0.02081 Item Value Threshold Converged? Maximum Force 0.000178 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.026798 0.010000 NO RMS Displacement 0.007374 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531291 0.000000 3 C 1.531987 2.550972 0.000000 4 C 2.565854 1.546460 3.934543 0.000000 5 N 2.448191 3.820783 1.452624 5.013723 0.000000 6 C 3.889463 2.510754 5.058996 1.530206 6.296647 7 N 3.039827 2.474552 4.424822 1.458714 5.305205 8 C 3.636720 4.887409 2.358494 6.186603 1.279986 9 O 4.778958 3.383107 5.891552 2.438968 7.154697 10 O 4.354594 3.025422 5.386640 2.400579 6.635242 11 N 4.740372 6.114925 3.656502 7.298233 2.323191 12 N 4.347449 5.299613 2.852331 6.753630 2.403628 13 C 17.004817 15.558817 17.805698 14.866443 19.162110 14 C 18.406339 16.945775 19.164114 16.294037 20.537004 15 C 16.352453 14.935575 17.082208 14.339963 18.423771 16 C 19.157410 17.684257 19.980874 16.946134 21.357072 17 N 18.386056 16.907539 19.047449 16.367228 20.445426 18 C 14.961901 13.566243 15.727234 12.943094 17.048842 19 O 19.443558 17.948126 20.252489 17.220744 21.648466 20 O 19.587471 18.142128 20.480475 17.322519 21.827019 21 O 14.662066 13.323908 15.433825 12.704015 16.710412 22 O 14.142153 12.704685 14.930086 12.054742 16.281390 23 H 1.098423 2.165835 2.149519 2.823165 2.666090 24 H 1.094058 2.162790 2.155227 2.775440 2.674647 25 H 2.170660 1.097387 2.811442 2.163429 4.141572 26 H 2.170581 1.100561 2.776684 2.159331 4.120620 27 H 2.158344 2.775578 1.104431 4.202436 2.113441 28 H 2.160258 2.758509 1.108847 4.217215 2.134525 29 H 2.747302 2.154922 4.194492 1.097099 5.093605 30 H 3.908049 3.357696 5.358423 2.038718 6.163327 31 H 3.539565 2.773454 4.729222 2.025218 5.711657 32 H 5.254565 3.849463 6.217219 3.228454 7.516536 33 H 4.654875 6.131286 3.844691 7.155720 2.395962 34 H 5.529946 6.858295 4.339025 8.094599 3.082258 35 H 5.177159 6.125909 3.729673 7.568897 3.187083 36 H 4.006192 4.707896 2.506473 6.219947 2.615678 37 H 17.160014 15.737851 18.034027 14.958141 19.363459 38 H 16.417649 14.947195 17.225630 14.245255 18.600438 39 H 19.008772 17.572285 19.759396 16.929690 21.113528 40 H 16.993660 15.610455 17.717020 15.022114 19.032144 41 H 16.372185 14.939720 17.019583 14.440471 18.382996 42 H 19.349648 17.870837 19.984637 17.354793 21.385608 43 H 18.136465 16.637876 18.802855 16.089015 20.216524 44 H 20.084004 18.633047 21.008297 17.771490 22.356440 45 H 13.271371 11.851866 14.087147 11.179463 15.421512 6 7 8 9 10 6 C 0.000000 7 N 2.486681 0.000000 8 C 7.384433 6.547794 0.000000 9 O 1.212457 2.832473 8.244412 0.000000 10 O 1.356740 3.664638 7.619365 2.253053 0.000000 11 N 8.583202 7.561785 1.401776 9.470659 8.816518 12 N 7.754334 7.258125 1.396449 8.569204 7.885508 13 C 13.378084 15.626425 19.956577 12.935175 12.696554 14 C 14.793491 17.045896 21.304946 14.318998 14.127078 15 C 12.875807 15.217522 19.157613 12.548117 12.073969 16 C 15.441052 17.593412 22.178774 14.882167 14.874107 17 N 14.854401 17.143076 21.158293 14.361126 14.196211 18 C 11.499914 13.844258 17.803579 11.227049 10.664976 19 O 15.703607 17.804417 22.475607 15.067038 15.219506 20 O 15.843295 17.953598 22.684237 15.315512 15.263129 21 O 11.317923 13.672957 17.450189 11.166103 10.387011 22 O 10.574123 12.882783 17.072514 10.200408 9.843232 23 H 4.163923 3.447245 3.806831 5.200501 4.408260 24 H 4.223439 2.682040 3.938163 4.950161 4.946234 25 H 2.640421 3.404898 5.040413 3.629650 2.641999 26 H 2.778487 2.691980 5.102317 3.302439 3.496737 27 H 5.193849 4.526084 2.783708 5.839401 5.670966 28 H 5.120990 5.008401 2.627627 6.028801 5.179445 29 H 2.132637 2.085016 6.269200 3.181398 2.536442 30 H 2.735083 1.019115 7.425971 2.935312 3.872347 31 H 2.592114 1.020548 6.901717 2.539683 3.910459 32 H 1.879395 4.350525 8.467274 2.281155 0.976173 33 H 8.536226 7.280311 1.989872 9.418329 8.851527 34 H 9.356721 8.293991 2.031203 10.186243 9.633779 35 H 8.540275 8.152122 2.033974 9.404042 8.556871 36 H 7.078929 6.844076 2.038417 7.870909 7.154014 37 H 13.493061 15.687408 20.198859 13.065360 12.817766 38 H 12.738986 14.946976 19.415246 12.222441 12.138300 39 H 15.447314 17.731277 21.862193 15.036330 14.714014 40 H 13.587523 15.944626 19.745344 13.328458 12.720836 41 H 12.965372 15.341756 19.069386 12.624405 12.166062 42 H 15.841974 18.135753 22.078330 15.346938 15.179052 43 H 14.564728 16.802864 20.947488 14.000359 13.986707 44 H 16.293912 18.336724 23.241738 15.714659 15.778217 45 H 9.715666 12.030518 16.227366 9.391402 8.953515 11 12 13 14 15 11 N 0.000000 12 N 2.323228 0.000000 13 C 21.226413 19.815157 0.000000 14 C 22.590944 21.112281 1.546166 0.000000 15 C 20.412037 18.966583 1.536391 2.548420 0.000000 16 C 23.470298 22.038324 2.508513 1.530956 3.882994 17 N 22.471232 20.877132 2.469625 1.458230 2.981560 18 C 19.039555 17.661406 2.553779 3.913532 1.511321 19 O 23.790156 22.317846 3.382270 2.435979 4.758503 20 O 23.945830 22.611155 3.013109 2.397733 4.364977 21 O 18.643503 17.335239 3.572879 4.881060 2.428286 22 O 18.338693 16.945584 2.888653 4.314092 2.383014 23 H 4.727144 4.649200 17.069862 18.502439 16.378563 24 H 4.890171 4.822083 17.559380 18.966480 16.982849 25 H 6.305712 5.256421 15.024920 16.403285 14.315675 26 H 6.398708 5.355053 15.595258 16.938502 15.015803 27 H 4.114489 2.978231 17.852123 19.173134 17.170002 28 H 3.953170 2.713522 17.336070 18.679067 16.537332 29 H 7.264761 6.948606 14.995825 16.458696 14.430375 30 H 8.372281 8.197669 15.366994 16.806753 15.021724 31 H 7.987318 7.488411 15.441868 16.822656 15.082934 32 H 9.699470 8.644120 11.763368 13.183354 11.160308 33 H 1.014491 3.192816 21.419134 22.811648 20.648073 34 H 1.015863 2.513104 21.977188 23.319394 21.162424 35 H 2.459997 1.013650 20.309712 21.597344 19.403291 36 H 3.219607 1.011708 18.883844 20.164957 18.032419 37 H 21.442431 20.128005 1.095517 2.167641 2.175881 38 H 20.705377 19.279167 1.096316 2.165695 2.166050 39 H 23.127752 21.665558 2.157828 1.097035 2.749394 40 H 20.972863 19.554518 2.183688 2.832338 1.093750 41 H 20.346646 18.802398 2.150127 2.726831 1.096441 42 H 23.394439 21.767625 3.351251 2.040050 3.833518 43 H 22.278721 20.669720 2.791459 2.025464 3.509998 44 H 24.507238 23.194634 3.839841 3.228718 5.264569 45 H 17.477735 16.137810 3.789405 5.255800 3.206540 16 17 18 19 20 16 C 0.000000 17 N 2.488120 0.000000 18 C 5.061996 4.352003 0.000000 19 O 1.211627 2.826846 5.883502 0.000000 20 O 1.354726 3.664786 5.412733 2.254884 0.000000 21 O 6.040306 5.394872 1.210992 6.952143 6.219044 22 O 5.250305 4.606151 1.360306 5.850549 5.736278 23 H 19.276954 18.545345 14.952053 19.626373 19.646806 24 H 19.649478 18.971521 15.594734 19.899700 20.062551 25 H 17.216964 16.339279 12.945867 17.522643 17.690420 26 H 17.650427 16.828476 13.698131 17.844173 18.173340 27 H 19.963607 18.994657 15.858113 20.172147 20.519503 28 H 19.562460 18.533316 15.191727 19.868049 20.079193 29 H 17.132081 16.604935 12.991782 17.475654 17.438247 30 H 17.294611 16.983228 13.639063 17.517503 17.590582 31 H 17.337435 16.863254 13.757294 17.483217 17.752979 32 H 13.926587 13.239078 9.768794 14.259469 14.339327 33 H 23.647748 22.747186 19.251072 23.970988 24.080694 34 H 24.202458 23.154887 19.811760 24.494305 24.713374 35 H 22.571006 21.349680 18.103280 22.881414 23.143763 36 H 21.099224 19.907263 16.744969 21.370741 21.693670 37 H 2.670016 3.405367 2.837910 3.672083 2.654104 38 H 2.767279 2.710380 2.771002 3.299179 3.461901 39 H 2.134068 2.085652 4.185265 3.176486 2.540150 40 H 4.196162 3.404578 2.108809 5.215736 4.467935 41 H 4.168796 2.576939 2.131253 4.867304 4.917809 42 H 2.765331 1.018748 5.269096 2.970223 3.898468 43 H 2.574016 1.020552 4.692876 2.506267 3.892306 44 H 1.880975 4.354803 6.247999 2.290274 0.976319 45 H 6.153931 5.578222 1.876816 6.759260 6.548791 21 22 23 24 25 21 O 0.000000 22 O 2.250527 0.000000 23 H 14.569156 14.203842 0.000000 24 H 15.331808 14.724581 1.757938 0.000000 25 H 12.659997 12.147547 2.507286 3.072985 0.000000 26 H 13.547239 12.768000 3.077873 2.537837 1.762212 27 H 15.644864 14.999063 3.059093 2.501323 3.144176 28 H 14.863898 14.453416 2.505427 3.064386 2.564312 29 H 12.658492 12.183644 2.555805 3.027477 2.519760 30 H 13.462358 12.677795 4.125733 3.526771 4.176277 31 H 13.673154 12.729716 4.165290 3.169683 3.695950 32 H 9.542224 8.912394 5.367814 5.826907 3.433956 33 H 18.847611 18.534120 4.559838 4.625122 6.451517 34 H 19.443480 19.093267 5.634296 5.618919 7.067757 35 H 17.735183 17.444677 5.338117 5.708331 5.971634 36 H 16.442316 16.022497 4.401923 4.628451 4.546405 37 H 3.632243 3.246524 17.176317 17.687531 15.232691 38 H 3.920835 2.554810 16.537524 16.934438 14.459974 39 H 4.954027 4.877535 19.056170 19.601459 16.990480 40 H 2.544293 3.285483 16.964755 17.654085 14.953753 41 H 3.056678 2.714231 16.449429 17.027046 14.293510 42 H 6.248959 5.606713 19.515749 19.944116 17.291150 43 H 5.832091 4.650638 18.347893 18.682898 16.116281 44 H 7.076076 6.446654 20.163423 20.517151 18.227160 45 H 2.269129 0.975697 13.301875 13.857932 11.292480 26 27 28 29 30 26 H 0.000000 27 H 2.545072 0.000000 28 H 3.064429 1.767961 0.000000 29 H 3.053938 4.710392 4.407604 0.000000 30 H 3.654909 5.525301 5.916427 2.327487 0.000000 31 H 2.575838 4.592067 5.317158 2.917261 1.618375 32 H 4.140520 6.409400 5.964209 3.454004 4.477006 33 H 6.478990 4.369432 4.334779 7.057836 8.020321 34 H 7.019382 4.590486 4.642594 8.142008 9.135284 35 H 6.250907 3.957679 3.423997 7.682491 9.070623 36 H 4.703378 2.533937 2.105662 6.487611 7.804446 37 H 15.828421 18.126001 17.593399 15.028882 15.362908 38 H 14.928562 17.222711 16.797936 14.435651 14.691929 39 H 17.613573 19.812717 19.238218 17.041199 17.488906 40 H 15.744388 17.853780 17.137404 15.051833 15.741761 41 H 14.961599 17.058145 16.445871 14.591189 15.212874 42 H 17.778705 19.920339 19.455618 17.599723 17.986337 43 H 16.503454 18.700052 18.329845 16.383285 16.644801 44 H 18.641821 21.025839 20.647166 17.906619 17.943969 45 H 11.959979 14.192860 13.615995 11.271915 11.818051 31 32 33 34 35 31 H 0.000000 32 H 4.437701 0.000000 33 H 7.768334 9.770397 0.000000 34 H 8.638398 10.491914 1.674939 0.000000 35 H 8.426317 9.307637 3.448571 2.523946 0.000000 36 H 7.016330 7.858198 4.000925 3.508102 1.680285 37 H 15.547592 11.906679 21.589677 22.224221 20.632001 38 H 14.709941 11.188303 20.889513 21.438802 19.812558 39 H 17.554206 13.787465 23.355843 23.871108 22.114730 40 H 15.860795 11.834525 21.213588 21.738832 19.952006 41 H 15.161408 11.240305 20.630210 21.061203 19.226194 42 H 17.845647 14.222265 23.687743 24.067174 22.226599 43 H 16.470958 13.018099 22.546182 22.944096 21.178727 44 H 18.111703 14.854650 24.618913 25.272480 23.755648 45 H 11.919034 8.036893 17.655052 18.249674 16.638077 36 37 38 39 40 36 H 0.000000 37 H 19.219191 0.000000 38 H 18.344090 1.764516 0.000000 39 H 20.723504 2.505944 3.059512 0.000000 40 H 18.630307 2.518852 3.081002 2.586838 0.000000 41 H 17.847639 3.064951 2.513613 3.018589 1.769101 42 H 20.791789 4.177015 3.679084 2.312057 4.059049 43 H 19.696679 3.727097 2.624419 2.913889 4.146716 44 H 22.281820 3.456290 4.106762 3.457976 5.427479 45 H 15.229506 3.993974 3.465075 5.771600 3.974398 41 42 43 44 45 41 H 0.000000 42 H 3.404254 0.000000 43 H 3.082402 1.619770 0.000000 44 H 5.791792 4.515165 4.419563 0.000000 45 H 3.565015 6.575464 5.614626 7.236596 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.993612 0.578103 -0.289176 2 6 0 6.535803 0.657932 0.172639 3 6 0 8.799569 -0.479258 0.472011 4 6 0 5.734172 1.765878 -0.549430 5 7 0 10.168556 -0.511314 -0.012720 6 6 0 4.252462 1.637252 -0.189541 7 7 0 6.274163 3.084350 -0.236561 8 6 0 10.920094 -1.497883 0.303881 9 8 0 3.648070 2.378261 0.555890 10 8 0 3.667346 0.567740 -0.784963 11 7 0 12.191929 -1.623024 -0.272097 12 7 0 10.641044 -2.532503 1.199294 13 6 0 -8.990546 -0.258374 -0.239267 14 6 0 -10.364218 -0.565435 0.400551 15 6 0 -8.217919 -1.546762 -0.561134 16 6 0 -11.143758 0.741045 0.571583 17 7 0 -10.193866 -1.286642 1.656448 18 6 0 -6.826937 -1.306257 -1.100967 19 8 0 -11.341653 1.296562 1.630015 20 8 0 -11.580142 1.236392 -0.611414 21 8 0 -6.360433 -1.796768 -2.105096 22 8 0 -6.110071 -0.464114 -0.308926 23 1 0 8.031904 0.340306 -1.360866 24 1 0 8.475005 1.553040 -0.167853 25 1 0 6.032272 -0.303124 0.008058 26 1 0 6.493082 0.853929 1.254764 27 1 0 8.771674 -0.240711 1.550011 28 1 0 8.293390 -1.459695 0.362152 29 1 0 5.824522 1.600102 -1.630161 30 1 0 5.823684 3.783897 -0.825033 31 1 0 5.999560 3.324115 0.716657 32 1 0 2.742326 0.555097 -0.473366 33 1 0 12.414747 -0.785875 -0.800042 34 1 0 12.920554 -1.835674 0.403080 35 1 0 11.035911 -3.427939 0.935168 36 1 0 9.668517 -2.609187 1.467369 37 1 0 -9.143102 0.332897 -1.148818 38 1 0 -8.405721 0.357418 0.454050 39 1 0 -10.931924 -1.198833 -0.292271 40 1 0 -8.748954 -2.150149 -1.302899 41 1 0 -8.138400 -2.140073 0.357475 42 1 0 -11.094742 -1.643705 1.970733 43 1 0 -9.906433 -0.619078 2.372875 44 1 0 -12.034044 2.076731 -0.408927 45 1 0 -5.235550 -0.381595 -0.733647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5100583 0.0206671 0.0202725 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1472.7802377274 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14278417 A.U. after 9 cycles Convg = 0.6494D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000083537 RMS 0.000014425 Step number 56 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 3.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00018 0.00052 0.00132 0.00187 Eigenvalues --- 0.00229 0.00235 0.00240 0.00259 0.00309 Eigenvalues --- 0.00351 0.00387 0.00499 0.00597 0.01281 Eigenvalues --- 0.02095 0.02711 0.02870 0.02937 0.03044 Eigenvalues --- 0.03233 0.03420 0.03527 0.03576 0.03611 Eigenvalues --- 0.03744 0.03806 0.03997 0.04098 0.04303 Eigenvalues --- 0.04580 0.04617 0.04656 0.04680 0.04746 Eigenvalues --- 0.04770 0.04844 0.05030 0.05325 0.05451 Eigenvalues --- 0.05755 0.05990 0.06115 0.06583 0.06599 Eigenvalues --- 0.06701 0.08092 0.08300 0.08340 0.09787 Eigenvalues --- 0.11466 0.12044 0.12209 0.12268 0.13150 Eigenvalues --- 0.13721 0.14069 0.14775 0.15804 0.15898 Eigenvalues --- 0.15986 0.15990 0.16022 0.16036 0.16083 Eigenvalues --- 0.16142 0.16439 0.16863 0.17393 0.17770 Eigenvalues --- 0.19397 0.19559 0.21844 0.21929 0.22146 Eigenvalues --- 0.22270 0.23206 0.24163 0.24776 0.24942 Eigenvalues --- 0.24999 0.25355 0.25617 0.26374 0.27236 Eigenvalues --- 0.27336 0.27433 0.27599 0.27866 0.28116 Eigenvalues --- 0.29206 0.33334 0.34244 0.34277 0.34299 Eigenvalues --- 0.34312 0.34370 0.34385 0.34394 0.34420 Eigenvalues --- 0.34436 0.34464 0.34510 0.34730 0.35692 Eigenvalues --- 0.36623 0.37618 0.38000 0.43990 0.43996 Eigenvalues --- 0.44015 0.44217 0.45091 0.46511 0.52843 Eigenvalues --- 0.57720 0.60883 0.61158 0.61561 0.63352 Eigenvalues --- 0.66876 0.75156 0.76799 0.78751 0.86895 Eigenvalues --- 0.90902 0.93915 0.94537 1.004021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.249 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72199 -0.72199 Cosine: 0.784 > 0.500 Length: 1.379 GDIIS step was calculated using 2 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.00569947 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89372 0.00000 0.00002 0.00000 0.00002 2.89374 R2 2.89504 0.00000 0.00004 0.00001 0.00006 2.89509 R3 2.07572 -0.00000 0.00001 -0.00000 0.00000 2.07572 R4 2.06747 0.00000 -0.00001 0.00000 -0.00001 2.06746 R5 2.92239 -0.00001 -0.00002 -0.00003 -0.00005 2.92234 R6 2.07376 -0.00000 0.00001 -0.00001 -0.00000 2.07376 R7 2.07976 0.00000 -0.00000 0.00001 0.00001 2.07977 R8 2.74506 -0.00001 -0.00003 -0.00002 -0.00005 2.74501 R9 2.08707 -0.00001 -0.00007 -0.00001 -0.00008 2.08699 R10 2.09542 -0.00000 -0.00001 -0.00000 -0.00001 2.09541 R11 2.89167 0.00002 0.00007 0.00004 0.00011 2.89178 R12 2.75657 -0.00001 -0.00003 -0.00003 -0.00006 2.75651 R13 2.07322 0.00001 -0.00000 0.00002 0.00002 2.07323 R14 2.41882 -0.00003 -0.00003 -0.00002 -0.00005 2.41877 R15 2.29121 0.00001 0.00002 0.00000 0.00002 2.29123 R16 2.56387 0.00001 -0.00003 0.00000 -0.00002 2.56384 R17 1.92585 -0.00000 -0.00001 -0.00000 -0.00001 1.92584 R18 1.92856 -0.00000 -0.00000 -0.00001 -0.00001 1.92855 R19 2.64897 0.00001 0.00002 -0.00003 -0.00001 2.64896 R20 2.63891 0.00008 0.00008 0.00010 0.00018 2.63908 R21 1.84470 0.00002 0.00010 -0.00001 0.00009 1.84479 R22 16.91969 -0.00001 0.01568 0.00215 0.01783 16.93752 R23 1.91711 0.00001 0.00002 -0.00000 0.00002 1.91713 R24 1.91970 0.00001 0.00002 -0.00000 0.00002 1.91972 R25 1.91552 0.00002 -0.00001 0.00002 0.00000 1.91553 R26 1.91185 0.00001 -0.00002 0.00001 -0.00000 1.91185 R27 2.92183 0.00001 -0.00001 0.00002 0.00001 2.92184 R28 2.90336 0.00001 0.00001 0.00002 0.00004 2.90339 R29 2.07023 -0.00000 -0.00001 0.00000 -0.00001 2.07022 R30 2.07174 0.00000 0.00000 0.00000 0.00001 2.07174 R31 2.89309 0.00001 0.00015 0.00001 0.00015 2.89324 R32 2.75566 -0.00003 -0.00004 -0.00005 -0.00009 2.75556 R33 2.07310 -0.00000 0.00002 -0.00001 0.00001 2.07311 R34 2.85598 -0.00001 -0.00001 -0.00001 -0.00003 2.85596 R35 2.06689 -0.00000 -0.00000 -0.00001 -0.00001 2.06688 R36 2.07197 -0.00000 0.00001 -0.00001 -0.00001 2.07197 R37 2.28964 0.00001 0.00002 0.00001 0.00004 2.28968 R38 2.56006 -0.00008 -0.00020 -0.00008 -0.00028 2.55978 R39 1.92515 -0.00000 -0.00001 -0.00001 -0.00002 1.92514 R40 1.92856 -0.00000 -0.00000 -0.00001 -0.00001 1.92855 R41 2.28844 0.00000 0.00002 -0.00001 0.00001 2.28846 R42 2.57061 0.00008 -0.00009 0.00007 -0.00002 2.57059 R43 1.84497 0.00001 0.00002 0.00001 0.00003 1.84500 R44 16.84198 0.00002 0.01685 0.00212 0.01897 16.86095 R45 1.84380 0.00001 -0.00002 0.00001 -0.00001 1.84379 A1 1.96814 -0.00000 -0.00006 -0.00003 -0.00008 1.96806 A2 1.91635 -0.00000 -0.00002 0.00000 -0.00001 1.91634 A3 1.91664 0.00000 0.00005 -0.00000 0.00005 1.91669 A4 1.89337 0.00000 0.00004 0.00004 0.00009 1.89346 A5 1.90547 -0.00000 -0.00002 -0.00002 -0.00004 1.90543 A6 1.86061 -0.00000 0.00000 0.00001 0.00001 1.86062 A7 1.97145 0.00000 0.00005 0.00004 0.00008 1.97154 A8 1.92404 0.00000 -0.00003 0.00003 0.00000 1.92404 A9 1.92066 -0.00000 -0.00002 -0.00003 -0.00005 1.92061 A10 1.89606 -0.00000 -0.00000 -0.00001 -0.00001 1.89605 A11 1.88745 0.00000 0.00001 -0.00001 0.00000 1.88745 A12 1.86044 -0.00000 -0.00000 -0.00002 -0.00003 1.86042 A13 1.92328 -0.00000 -0.00001 0.00001 -0.00000 1.92327 A14 1.89928 0.00000 0.00002 -0.00004 -0.00002 1.89926 A15 1.89746 0.00000 -0.00006 0.00002 -0.00004 1.89742 A16 1.93294 -0.00000 -0.00033 -0.00005 -0.00038 1.93256 A17 1.95804 0.00000 0.00035 0.00005 0.00040 1.95843 A18 1.85058 0.00000 0.00004 0.00000 0.00004 1.85062 A19 1.90911 0.00001 -0.00012 0.00006 -0.00007 1.90905 A20 1.93427 -0.00000 0.00003 -0.00000 0.00002 1.93429 A21 1.88494 0.00000 0.00004 0.00002 0.00006 1.88500 A22 1.96490 -0.00000 -0.00001 0.00002 0.00000 1.96491 A23 1.87415 -0.00000 0.00002 -0.00003 -0.00001 1.87414 A24 1.89376 -0.00000 0.00005 -0.00006 -0.00000 1.89375 A25 2.08038 0.00001 0.00042 0.00006 0.00048 2.08086 A26 2.18451 -0.00001 -0.00005 -0.00001 -0.00007 2.18445 A27 1.96129 0.00001 0.00007 0.00002 0.00010 1.96139 A28 2.13722 -0.00000 -0.00002 -0.00001 -0.00003 2.13719 A29 1.91023 -0.00000 0.00003 -0.00002 0.00002 1.91025 A30 1.88923 0.00000 0.00000 0.00001 0.00001 1.88923 A31 1.83292 -0.00000 0.00004 -0.00003 0.00001 1.83293 A32 2.09427 0.00001 -0.00001 0.00003 0.00002 2.09429 A33 2.22980 -0.00000 0.00022 0.00001 0.00023 2.23003 A34 1.95911 -0.00001 -0.00021 -0.00003 -0.00025 1.95887 A35 1.85333 0.00005 -0.00033 0.00030 -0.00003 1.85330 A36 2.10586 0.00006 -0.00117 0.00064 -0.00053 2.10533 A37 0.33184 0.00001 0.00022 0.00001 0.00023 0.33208 A38 1.91712 0.00001 -0.00006 0.00008 0.00001 1.91713 A39 1.97834 -0.00000 -0.00013 0.00002 -0.00011 1.97823 A40 1.94022 0.00000 -0.00011 0.00007 -0.00004 1.94018 A41 1.99278 -0.00001 -0.00002 -0.00006 -0.00008 1.99270 A42 2.00220 -0.00001 0.00015 -0.00006 0.00008 2.00229 A43 1.95687 -0.00000 0.00015 -0.00005 0.00010 1.95697 A44 1.94651 0.00001 -0.00004 0.00005 0.00001 1.94652 A45 1.90396 -0.00001 0.00008 -0.00004 0.00004 1.90399 A46 1.90053 -0.00000 -0.00008 0.00003 -0.00005 1.90048 A47 1.92697 -0.00000 0.00000 -0.00000 0.00000 1.92698 A48 1.91267 -0.00001 -0.00000 -0.00003 -0.00003 1.91263 A49 1.87149 0.00000 0.00005 -0.00002 0.00003 1.87152 A50 1.90618 -0.00000 0.00008 -0.00006 0.00002 1.90620 A51 1.92925 0.00000 -0.00001 0.00001 0.00000 1.92925 A52 1.88924 0.00000 0.00005 -0.00001 0.00004 1.88928 A53 1.96636 0.00000 -0.00001 0.00001 0.00001 1.96637 A54 1.87525 0.00000 -0.00010 0.00004 -0.00007 1.87518 A55 1.89527 -0.00000 -0.00001 0.00000 -0.00001 1.89527 A56 1.98693 -0.00003 0.00003 -0.00014 -0.00010 1.98682 A57 1.93964 0.00001 -0.00004 0.00003 -0.00002 1.93962 A58 1.89097 0.00000 -0.00007 -0.00002 -0.00009 1.89088 A59 1.86754 0.00001 0.00002 0.00002 0.00005 1.86758 A60 1.89507 0.00001 -0.00001 0.00007 0.00006 1.89513 A61 1.88061 -0.00000 0.00008 0.00004 0.00012 1.88073 A62 2.17976 -0.00001 -0.00006 -0.00004 -0.00010 2.17966 A63 1.95897 -0.00000 0.00003 0.00001 0.00004 1.95901 A64 2.14429 0.00001 0.00004 0.00003 0.00006 2.14435 A65 1.91318 0.00000 0.00003 0.00002 0.00006 1.91324 A66 1.89018 0.00001 0.00005 0.00002 0.00007 1.89025 A67 1.83564 -0.00000 0.00002 0.00003 0.00005 1.83568 A68 2.19724 0.00001 -0.00003 0.00006 0.00003 2.19728 A69 1.95581 -0.00002 0.00002 -0.00008 -0.00006 1.95575 A70 2.13003 0.00001 0.00000 0.00002 0.00002 2.13006 A71 1.85810 0.00000 0.00008 0.00002 0.00010 1.85820 A72 2.19382 -0.00001 -0.00200 0.00038 -0.00163 2.19220 A73 1.84548 0.00002 -0.00012 -0.00001 -0.00013 1.84536 A74 0.43237 -0.00004 -0.00131 0.00006 -0.00124 0.43113 A75 2.81955 -0.00001 -0.00039 0.00002 -0.00038 2.81917 A76 2.69680 0.00004 0.00149 -0.00005 0.00144 2.69824 D1 3.09771 -0.00000 0.00011 -0.00053 -0.00042 3.09730 D2 -1.06072 -0.00000 0.00012 -0.00050 -0.00038 -1.06110 D3 0.98647 -0.00000 0.00008 -0.00052 -0.00044 0.98603 D4 -1.07194 -0.00000 0.00012 -0.00049 -0.00037 -1.07232 D5 1.05281 -0.00000 0.00013 -0.00046 -0.00033 1.05247 D6 3.09999 -0.00000 0.00009 -0.00049 -0.00040 3.09960 D7 0.96849 -0.00000 0.00014 -0.00049 -0.00034 0.96815 D8 3.09324 0.00000 0.00015 -0.00045 -0.00030 3.09294 D9 -1.14276 -0.00000 0.00011 -0.00048 -0.00037 -1.14312 D10 3.13758 0.00000 0.00049 -0.00008 0.00041 3.13799 D11 -1.02305 -0.00000 0.00009 -0.00016 -0.00007 -1.02312 D12 0.98507 -0.00000 0.00011 -0.00017 -0.00006 0.98501 D13 1.01102 0.00000 0.00052 -0.00009 0.00043 1.01145 D14 3.13357 -0.00000 0.00012 -0.00017 -0.00006 3.13352 D15 -1.14149 -0.00000 0.00014 -0.00018 -0.00004 -1.14154 D16 -1.01009 0.00000 0.00051 -0.00011 0.00039 -1.00970 D17 1.11246 -0.00000 0.00011 -0.00020 -0.00009 1.11237 D18 3.12058 -0.00000 0.00012 -0.00020 -0.00008 3.12050 D19 2.99225 0.00000 -0.00008 0.00006 -0.00002 2.99223 D20 -1.11443 0.00000 -0.00016 0.00012 -0.00005 -1.11447 D21 0.95773 0.00000 -0.00006 0.00006 -0.00000 0.95773 D22 0.85181 -0.00000 -0.00007 0.00000 -0.00007 0.85175 D23 3.02832 0.00000 -0.00016 0.00006 -0.00009 3.02823 D24 -1.18271 -0.00000 -0.00005 0.00000 -0.00005 -1.18276 D25 -1.16092 0.00000 -0.00007 0.00004 -0.00003 -1.16095 D26 1.01558 0.00000 -0.00015 0.00010 -0.00006 1.01553 D27 3.08774 -0.00000 -0.00005 0.00004 -0.00001 3.08773 D28 -2.89933 0.00002 0.00579 0.00071 0.00650 -2.89283 D29 1.28142 0.00002 0.00599 0.00078 0.00678 1.28820 D30 -0.78255 0.00002 0.00594 0.00078 0.00672 -0.77583 D31 1.85746 0.00001 -0.00073 0.00069 -0.00004 1.85742 D32 -1.26497 0.00000 -0.00074 0.00066 -0.00009 -1.26505 D33 -0.30110 0.00001 -0.00066 0.00064 -0.00002 -0.30112 D34 2.85966 0.00000 -0.00068 0.00061 -0.00007 2.85959 D35 -2.38438 0.00001 -0.00073 0.00073 -0.00001 -2.38439 D36 0.77638 0.00001 -0.00075 0.00069 -0.00006 0.77632 D37 2.99712 0.00000 -0.00012 0.00084 0.00072 2.99784 D38 -1.29746 0.00000 -0.00006 0.00080 0.00075 -1.29672 D39 -1.14154 0.00001 -0.00027 0.00093 0.00065 -1.14089 D40 0.84706 0.00001 -0.00021 0.00088 0.00068 0.84774 D41 0.93030 0.00000 -0.00022 0.00086 0.00064 0.93094 D42 2.91890 0.00000 -0.00015 0.00082 0.00066 2.91957 D43 3.01809 -0.00000 -0.00062 -0.00017 -0.00079 3.01731 D44 -0.12655 -0.00001 -0.00076 -0.00021 -0.00096 -0.12751 D45 3.10977 -0.00003 -0.00069 -0.00059 -0.00128 3.10849 D46 -2.93772 -0.00002 0.00068 -0.00096 -0.00028 -2.93800 D47 -0.01325 -0.00003 -0.00070 -0.00063 -0.00132 -0.01458 D48 0.22244 -0.00002 0.00067 -0.00099 -0.00032 0.22212 D49 0.15035 0.00000 -0.00057 0.00005 -0.00052 0.14983 D50 2.33242 0.00001 -0.00086 0.00022 -0.00064 2.33178 D51 -2.98864 0.00000 -0.00045 0.00008 -0.00037 -2.98901 D52 -0.80657 0.00001 -0.00075 0.00025 -0.00049 -0.80706 D53 2.53935 -0.00002 -0.00097 -0.00033 -0.00130 2.53804 D54 0.24633 0.00000 -0.00133 -0.00013 -0.00146 0.24487 D55 -0.60510 -0.00002 -0.00110 -0.00037 -0.00147 -0.60657 D56 -2.89811 -0.00000 -0.00146 -0.00017 -0.00163 -2.89974 D57 2.51354 0.00001 -0.00471 0.00121 -0.00350 2.51004 D58 0.03637 -0.00001 -0.00022 -0.00031 -0.00053 0.03584 D59 -1.00603 0.00001 -0.00473 0.00375 -0.00098 -1.00701 D60 -0.24680 0.00001 0.00015 0.00218 0.00234 -0.24447 D61 -3.04498 -0.00000 0.00022 -0.00038 -0.00016 -3.04514 D62 1.06535 -0.00000 0.00018 -0.00037 -0.00019 1.06517 D63 -1.00835 -0.00000 0.00017 -0.00038 -0.00021 -1.00855 D64 -0.91186 0.00000 0.00026 -0.00038 -0.00012 -0.91198 D65 -3.08471 -0.00000 0.00022 -0.00037 -0.00015 -3.08486 D66 1.12477 0.00000 0.00020 -0.00037 -0.00017 1.12460 D67 1.12536 -0.00000 0.00031 -0.00041 -0.00010 1.12526 D68 -1.04750 -0.00000 0.00027 -0.00039 -0.00012 -1.04762 D69 -3.12120 -0.00000 0.00026 -0.00040 -0.00014 -3.12134 D70 -3.07175 -0.00000 0.00035 -0.00008 0.00027 -3.07147 D71 1.10131 0.00000 0.00033 -0.00003 0.00030 1.10161 D72 -0.96165 -0.00000 0.00031 -0.00009 0.00022 -0.96143 D73 1.09162 -0.00000 0.00028 -0.00006 0.00022 1.09184 D74 -1.01850 0.00000 0.00026 -0.00001 0.00024 -1.01826 D75 -3.08146 -0.00000 0.00023 -0.00007 0.00016 -3.08130 D76 -0.96599 0.00000 0.00022 -0.00002 0.00020 -0.96579 D77 -3.07612 0.00000 0.00020 0.00003 0.00023 -3.07589 D78 1.14411 0.00000 0.00017 -0.00003 0.00014 1.14426 D79 -1.86861 -0.00000 -0.00093 0.00042 -0.00051 -1.86912 D80 1.25391 0.00000 -0.00082 0.00040 -0.00042 1.25349 D81 0.28235 -0.00000 -0.00089 0.00040 -0.00049 0.28186 D82 -2.87832 0.00000 -0.00078 0.00039 -0.00039 -2.87871 D83 2.36909 -0.00000 -0.00097 0.00044 -0.00054 2.36855 D84 -0.79158 0.00000 -0.00086 0.00042 -0.00044 -0.79202 D85 -2.94518 -0.00000 0.00035 -0.00034 0.00001 -2.94517 D86 1.34415 -0.00001 0.00028 -0.00039 -0.00011 1.34403 D87 1.19996 -0.00000 0.00025 -0.00028 -0.00003 1.19993 D88 -0.79390 -0.00000 0.00019 -0.00034 -0.00015 -0.79405 D89 -0.87514 -0.00000 0.00039 -0.00034 0.00005 -0.87509 D90 -2.86900 -0.00001 0.00033 -0.00039 -0.00007 -2.86907 D91 -2.25809 0.00001 0.00069 0.00038 0.00107 -2.25702 D92 0.89851 0.00000 0.00069 0.00027 0.00096 0.89946 D93 -0.10814 0.00000 0.00068 0.00034 0.00102 -0.10712 D94 3.04846 -0.00000 0.00068 0.00023 0.00090 3.04937 D95 1.91728 0.00001 0.00077 0.00044 0.00121 1.91850 D96 -1.20930 0.00001 0.00077 0.00033 0.00110 -1.20820 D97 -3.10797 -0.00000 -0.00016 0.00002 -0.00014 -3.10811 D98 0.01500 0.00000 -0.00006 0.00001 -0.00005 0.01495 D99 2.84510 0.00000 0.00086 -0.00013 0.00074 2.84584 D100 3.13208 -0.00003 0.00109 -0.00056 0.00052 3.13261 D101 -0.28215 -0.00000 0.00086 -0.00024 0.00063 -0.28152 D102 0.00483 -0.00003 0.00109 -0.00067 0.00041 0.00524 D103 0.44541 0.00000 0.00350 0.00094 0.00444 0.44985 D104 -0.26241 0.00001 0.00041 0.00231 0.00272 -0.25969 D105 -2.54011 0.00000 0.00333 -0.00141 0.00192 -2.53820 D106 0.02081 0.00000 0.00004 -0.00019 -0.00015 0.02066 Item Value Threshold Converged? Maximum Force 0.000084 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.025103 0.010000 NO RMS Displacement 0.005699 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531301 0.000000 3 C 1.532017 2.550935 0.000000 4 C 2.565914 1.546435 3.934546 0.000000 5 N 2.448192 3.820743 1.452598 5.013772 0.000000 6 C 3.889512 2.510722 5.058938 1.530266 6.296662 7 N 3.039935 2.474524 4.424741 1.458683 5.305108 8 C 3.636182 4.887113 2.358782 6.186087 1.279961 9 O 4.778961 3.383033 5.891337 2.438989 7.154510 10 O 4.354739 3.025517 5.386819 2.400697 6.635553 11 N 4.739368 6.114204 3.656638 7.297085 2.323174 12 N 4.347417 5.299943 2.853258 6.753646 2.403825 13 C 17.015336 15.569314 17.816332 14.876717 19.172876 14 C 18.417345 16.956789 19.175307 16.304735 20.548287 15 C 16.361682 14.944654 17.091488 14.348913 18.433314 16 C 19.169281 17.696214 19.992972 16.957721 21.369174 17 N 18.397834 16.919269 19.059533 16.378449 20.457612 18 C 14.970339 13.574430 15.735649 12.951248 17.057615 19 O 19.456976 17.961642 20.266217 17.233745 21.662152 20 O 19.598036 18.152817 20.491188 17.332985 21.837734 21 O 14.668672 13.330165 15.440395 12.710321 16.717453 22 O 14.152151 12.714455 14.940018 12.064452 16.291635 23 H 1.098425 2.165835 2.149610 2.823407 2.666367 24 H 1.094054 2.162833 2.155222 2.775421 2.674444 25 H 2.170667 1.097385 2.811550 2.163395 4.141732 26 H 2.170556 1.100566 2.776383 2.159313 4.120256 27 H 2.158322 2.775517 1.104387 4.202243 2.113117 28 H 2.160251 2.758388 1.108842 4.217226 2.134776 29 H 2.747436 2.154952 4.194725 1.097109 5.093966 30 H 3.908440 3.357712 5.358618 2.038701 6.163659 31 H 3.539156 2.773072 4.728433 2.025193 5.710771 32 H 5.254365 3.849105 6.216790 3.228566 7.516334 33 H 4.654048 6.130616 3.844644 7.154781 2.395940 34 H 5.529859 6.858398 4.339220 8.094680 3.082035 35 H 5.175302 6.124484 3.729905 7.566596 3.186968 36 H 4.006241 4.708289 2.507489 6.220010 2.615927 37 H 17.169880 15.747733 18.043929 14.967941 19.373485 38 H 16.429325 14.958866 17.237491 14.256564 18.612385 39 H 19.018854 17.582367 19.769599 16.939578 21.123858 40 H 17.001569 15.618212 17.724916 15.029876 19.040337 41 H 16.382238 14.949577 17.029783 14.450037 18.393468 42 H 19.361444 17.882588 19.996764 17.366016 21.397831 43 H 18.149165 16.650547 18.815936 16.101042 20.229657 44 H 20.095297 18.644500 21.019768 17.782674 22.367866 45 H 13.280845 11.861027 14.096538 11.188590 15.431289 6 7 8 9 10 6 C 0.000000 7 N 2.486710 0.000000 8 C 7.383867 6.548222 0.000000 9 O 1.212466 2.832459 8.244397 0.000000 10 O 1.356728 3.664686 7.618089 2.253032 0.000000 11 N 8.582109 7.561388 1.401770 9.470079 8.814854 12 N 7.754156 7.260120 1.396543 8.570305 7.883510 13 C 13.388312 15.636387 19.965797 12.945270 12.706854 14 C 14.804159 17.056297 21.314857 14.329596 14.137772 15 C 12.884567 15.226062 19.165289 12.556477 12.083016 16 C 15.452692 17.604820 22.189735 14.893957 14.885572 17 N 14.865514 17.153814 21.169466 14.371967 14.207535 18 C 11.507778 13.851949 17.810300 11.234329 10.673252 19 O 15.716661 17.817217 22.488571 15.080267 15.232344 20 O 15.853861 17.964045 22.693487 15.326381 15.273374 21 O 11.323820 13.678858 17.454740 11.171353 10.393314 22 O 10.583587 12.891918 17.081110 10.209203 9.853204 23 H 4.164097 3.447643 3.804590 5.200670 4.408441 24 H 4.223492 2.682122 3.938698 4.950216 4.946330 25 H 2.640311 3.404852 5.039360 3.629510 2.642043 26 H 2.778448 2.691939 5.103096 3.302331 3.496818 27 H 5.193636 4.525682 2.786419 5.838982 5.671071 28 H 5.120876 5.008312 2.626365 6.028491 5.179618 29 H 2.132688 2.084995 6.267906 3.181429 2.536566 30 H 2.734818 1.019112 7.426463 2.934809 3.872185 31 H 2.592401 1.020543 6.902183 2.540070 3.910706 32 H 1.879397 4.350653 8.465588 2.281109 0.976220 33 H 8.535388 7.279442 1.989883 9.417543 8.850754 34 H 9.356646 8.295488 2.031136 10.186956 9.632584 35 H 8.537865 8.152050 2.034010 9.403254 8.552285 36 H 7.078776 6.845982 2.038551 7.871974 7.152093 37 H 13.502862 15.697072 20.207091 13.075211 12.827452 38 H 12.750274 14.957873 19.426020 12.233561 12.149707 39 H 15.457162 17.740946 21.870812 15.046138 14.723853 40 H 13.595087 15.952106 19.751304 13.335713 12.728588 41 H 12.974685 15.350740 19.078268 12.633129 12.175847 42 H 15.853085 18.146520 22.089575 15.357808 15.190341 43 H 14.576665 16.814360 20.959975 14.012031 13.998844 44 H 16.305230 18.347957 23.251876 15.726393 15.789101 45 H 9.724456 12.038996 16.235359 9.399332 8.962949 11 12 13 14 15 11 N 0.000000 12 N 2.323109 0.000000 13 C 21.235281 19.823320 0.000000 14 C 22.600506 21.121312 1.546174 0.000000 15 C 20.419530 18.972663 1.536410 2.548454 0.000000 16 C 23.480778 22.048809 2.508605 1.531037 3.883121 17 N 22.482177 20.887694 2.469594 1.458182 2.981463 18 C 19.046144 17.666295 2.553697 3.913483 1.511307 19 O 23.802628 22.330802 3.382535 2.436006 4.758681 20 O 23.954504 22.619673 3.012921 2.397717 4.364978 21 O 18.647978 17.337428 3.572504 4.880909 2.428300 22 O 18.347135 16.952818 2.888925 4.314095 2.382951 23 H 4.724541 4.646143 17.080341 18.513321 16.387947 24 H 4.889863 4.824154 17.569780 18.977373 16.991908 25 H 6.304498 5.254887 15.035483 16.414370 14.324892 26 H 6.399018 5.357676 15.605755 16.949610 15.024636 27 H 4.116516 2.984016 17.862720 19.184382 17.179069 28 H 3.952517 2.710772 17.346717 18.690275 16.546684 29 H 7.262799 6.946963 15.005999 16.469207 14.439490 30 H 8.371952 8.199410 15.376244 16.816367 15.029681 31 H 7.987003 7.491159 15.452290 16.833587 15.091668 32 H 9.697499 8.641662 11.773932 13.194269 11.169445 33 H 1.014501 3.192799 21.428961 22.822040 20.656803 34 H 1.015873 2.512974 21.986073 23.328983 21.169557 35 H 2.460146 1.013652 20.315352 21.604020 19.406861 36 H 3.219700 1.011706 18.892183 20.174180 18.038658 37 H 21.450215 20.135016 1.095513 2.167673 2.175896 38 H 20.715776 19.289321 1.096320 2.165668 2.166046 39 H 23.136038 21.672903 2.157869 1.097041 2.749560 40 H 20.978649 19.558466 2.183689 2.832497 1.093746 41 H 20.355448 18.809872 2.150075 2.726688 1.096438 42 H 23.405471 21.778275 3.351241 2.040039 3.833456 43 H 22.290948 20.682038 2.791416 2.025464 3.509796 44 H 24.516731 23.204305 3.839820 3.228772 5.264672 45 H 17.485610 16.144271 3.789372 5.255647 3.206433 16 17 18 19 20 16 C 0.000000 17 N 2.488153 0.000000 18 C 5.062013 4.351786 0.000000 19 O 1.211646 2.826747 5.883611 0.000000 20 O 1.354577 3.664737 5.412616 2.254805 0.000000 21 O 6.040056 5.394816 1.210999 6.952023 6.218529 22 O 5.250554 4.605618 1.360297 5.850871 5.736535 23 H 19.288550 18.557037 14.960804 19.639441 19.657068 24 H 19.661297 18.983087 15.602976 19.913061 20.073142 25 H 17.228908 16.351220 12.954212 17.536157 17.700990 26 H 17.662675 16.840240 13.705895 17.858073 18.184365 27 H 19.975898 19.006765 15.866161 20.186140 20.530436 28 H 19.574509 18.545516 15.200231 19.881726 20.089790 29 H 17.143276 16.616032 13.000286 17.488164 17.448279 30 H 17.305152 16.993043 13.646268 17.529293 17.600291 31 H 17.349591 16.874403 13.765021 17.496836 17.764263 32 H 13.938393 13.250430 9.777122 14.272596 14.350053 33 H 23.658858 22.758722 19.259054 23.983788 24.090218 34 H 24.213288 23.165785 19.817942 24.507327 24.722429 35 H 22.579081 21.358344 18.105529 22.892223 23.149499 36 H 21.109900 19.917988 16.749972 21.383850 21.702414 37 H 2.670184 3.405348 2.837907 3.672501 2.653972 38 H 2.767273 2.710374 2.770785 3.299464 3.461496 39 H 2.134093 2.085610 4.185430 3.176364 2.540291 40 H 4.196409 3.404634 2.108830 5.215979 4.468143 41 H 4.168727 2.576665 2.131282 4.867216 4.917644 42 H 2.765377 1.018739 5.268930 2.969964 3.898570 43 H 2.574144 1.020545 4.692469 2.506370 3.892258 44 H 1.880922 4.354810 6.247996 2.290291 0.976333 45 H 6.153895 5.577736 1.876720 6.759349 6.548652 21 22 23 24 25 21 O 0.000000 22 O 2.250541 0.000000 23 H 14.576165 14.214183 0.000000 24 H 15.338233 14.734347 1.757942 0.000000 25 H 12.666378 12.157521 2.507160 3.073009 0.000000 26 H 13.552986 12.777302 3.077847 2.537985 1.762197 27 H 15.651000 15.008575 3.059111 2.501239 3.144379 28 H 14.870560 14.463445 2.505508 3.064359 2.564350 29 H 12.665271 12.193711 2.556164 3.027401 2.519798 30 H 13.467908 12.686356 4.126578 3.527134 4.176247 31 H 13.679005 12.738851 4.165236 3.169296 3.695632 32 H 9.548528 8.922432 5.367825 5.826781 3.433404 33 H 18.853820 18.543662 4.558522 4.624226 6.450923 34 H 19.447354 19.101517 5.632413 5.620269 7.066753 35 H 17.734458 17.449503 5.332474 5.708650 5.968254 36 H 16.444626 16.029788 4.399107 4.630463 4.544898 37 H 3.631624 3.247282 17.186092 17.697371 15.242510 38 H 3.920348 2.554923 16.549130 16.945943 14.471771 39 H 4.954120 4.877736 19.066153 19.611468 17.000585 40 H 2.544321 3.285489 16.972820 17.661890 14.961565 41 H 3.057112 2.713713 16.459683 17.036835 14.303639 42 H 6.249000 5.606180 19.527427 19.955713 17.303102 43 H 5.831813 4.649883 18.360448 18.695360 16.129192 44 H 7.075618 6.447099 20.174326 20.528506 18.238448 45 H 2.269030 0.975693 13.311808 13.867131 11.301884 26 27 28 29 30 26 H 0.000000 27 H 2.544740 0.000000 28 H 3.063938 1.767948 0.000000 29 H 3.053964 4.710409 4.407942 0.000000 30 H 3.654760 5.525036 5.916609 2.327695 0.000000 31 H 2.575344 4.590903 5.316364 2.917296 1.618373 32 H 4.139952 6.408779 5.963660 3.454394 4.477087 33 H 6.478578 4.369914 4.334851 7.056728 8.019767 34 H 7.020712 4.592965 4.641072 8.141115 9.136930 35 H 6.252462 3.963248 3.420937 7.677944 9.070019 36 H 4.706072 2.540111 2.102522 6.486113 7.806046 37 H 15.838376 18.135913 17.603226 15.038510 15.371970 38 H 14.940273 17.234552 16.809849 14.446800 14.701970 39 H 17.623715 19.822959 19.248405 17.050950 17.497909 40 H 15.751900 17.861474 17.145316 15.059783 15.748794 41 H 14.971137 17.068087 16.456237 14.600989 15.221167 42 H 17.790524 19.932528 19.467853 17.610798 17.996174 43 H 16.516236 18.713207 18.343057 16.395104 16.655243 44 H 18.653722 21.037610 20.658485 17.917251 17.954407 45 H 11.968537 14.201718 13.625517 11.281541 11.825996 31 32 33 34 35 31 H 0.000000 32 H 4.437937 0.000000 33 H 7.767069 9.769322 0.000000 34 H 8.640075 10.490312 1.674932 0.000000 35 H 8.427484 9.302726 3.448664 2.524752 0.000000 36 H 7.018940 7.855732 4.001060 3.507894 1.680343 37 H 15.557826 11.916770 21.598585 22.232107 20.636152 38 H 14.721324 11.199964 20.900592 21.449410 19.820404 39 H 17.564380 13.797540 23.365210 23.879241 22.119522 40 H 15.868480 11.842389 21.220884 21.744087 19.953211 41 H 15.170473 11.250012 20.640066 21.069559 19.231532 42 H 17.856848 14.233556 23.699345 24.078127 22.235420 43 H 16.482922 13.030249 22.558727 22.956483 21.189347 44 H 18.123893 14.866062 24.629113 25.282550 23.762545 45 H 11.927384 8.046359 17.664135 18.257322 16.642037 36 37 38 39 40 36 H 0.000000 37 H 19.226398 0.000000 38 H 18.354393 1.764534 0.000000 39 H 20.731070 2.505952 3.059523 0.000000 40 H 18.634446 2.518767 3.080985 2.587161 0.000000 41 H 17.855251 3.064910 2.513584 3.018585 1.769172 42 H 20.802608 4.177024 3.679073 2.312036 4.059175 43 H 19.709135 3.727126 2.624373 2.913889 4.146677 44 H 22.291707 3.456368 4.106553 3.458081 5.427742 45 H 15.235998 3.994233 3.464864 5.771667 3.974332 41 42 43 44 45 41 H 0.000000 42 H 3.403990 0.000000 43 H 3.081988 1.619787 0.000000 44 H 5.791705 4.515263 4.419622 0.000000 45 H 3.564757 6.574989 5.613900 7.236620 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.998714 0.578925 -0.287599 2 6 0 6.540831 0.658783 0.174011 3 6 0 8.804741 -0.477723 0.474563 4 6 0 5.739087 1.766334 -0.548484 5 7 0 10.173929 -0.509546 -0.009537 6 6 0 4.257333 1.637496 -0.188597 7 7 0 6.278778 3.084990 -0.236013 8 6 0 10.923959 -1.498938 0.301681 9 8 0 3.652821 2.378645 0.556612 10 8 0 3.672342 0.567761 -0.783713 11 7 0 12.195444 -1.623100 -0.275268 12 7 0 10.643835 -2.537887 1.191876 13 6 0 -8.995927 -0.258659 -0.239517 14 6 0 -10.370218 -0.565316 0.399184 15 6 0 -8.221991 -1.547198 -0.557710 16 6 0 -11.150834 0.741070 0.566720 17 7 0 -10.201007 -1.283978 1.656636 18 6 0 -6.830383 -1.306708 -1.095893 19 8 0 -11.350771 1.298167 1.623959 20 8 0 -11.585586 1.234110 -0.617670 21 8 0 -6.362323 -1.797962 -2.098942 22 8 0 -6.114986 -0.463473 -0.303699 23 1 0 8.037150 0.340356 -1.359114 24 1 0 8.479945 1.554019 -0.166925 25 1 0 6.037426 -0.302392 0.009763 26 1 0 6.498015 0.855155 1.256070 27 1 0 8.776684 -0.238283 1.552317 28 1 0 8.298683 -1.458296 0.365421 29 1 0 5.829501 1.600247 -1.629173 30 1 0 5.827738 3.784349 -0.824273 31 1 0 6.004642 3.324721 0.717342 32 1 0 2.747612 0.554422 -0.471136 33 1 0 12.419285 -0.783751 -0.799292 34 1 0 12.923922 -1.839868 0.398771 35 1 0 11.036278 -3.432731 0.922183 36 1 0 9.671578 -2.613786 1.461140 37 1 0 -9.147673 0.330638 -1.150479 38 1 0 -8.412421 0.358924 0.453325 39 1 0 -10.936725 -1.200375 -0.293107 40 1 0 -8.751522 -2.152336 -1.299117 41 1 0 -8.143488 -2.138572 0.362230 42 1 0 -11.102028 -1.641001 1.970525 43 1 0 -9.914761 -0.614939 2.372152 44 1 0 -12.040434 2.074484 -0.417396 45 1 0 -5.240106 -0.380708 -0.727623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5104025 0.0206452 0.0202500 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1472.6358174280 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1158.14278484 A.U. after 9 cycles Convg = 0.4473D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000095198 RMS 0.000012032 Step number 57 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 3.00D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00019 0.00051 0.00133 0.00187 Eigenvalues --- 0.00229 0.00232 0.00241 0.00251 0.00303 Eigenvalues --- 0.00339 0.00384 0.00428 0.00588 0.01238 Eigenvalues --- 0.02151 0.02711 0.02840 0.02947 0.03045 Eigenvalues --- 0.03225 0.03420 0.03509 0.03565 0.03617 Eigenvalues --- 0.03744 0.03839 0.04017 0.04095 0.04300 Eigenvalues --- 0.04576 0.04620 0.04665 0.04693 0.04748 Eigenvalues --- 0.04781 0.04846 0.05022 0.05324 0.05440 Eigenvalues --- 0.05754 0.05991 0.06090 0.06370 0.06585 Eigenvalues --- 0.06657 0.08092 0.08299 0.08342 0.09776 Eigenvalues --- 0.11470 0.12052 0.12206 0.12264 0.13145 Eigenvalues --- 0.13389 0.14086 0.14837 0.15721 0.15873 Eigenvalues --- 0.15954 0.15989 0.16022 0.16036 0.16083 Eigenvalues --- 0.16140 0.16469 0.16875 0.17416 0.17771 Eigenvalues --- 0.19416 0.19558 0.21773 0.21929 0.22177 Eigenvalues --- 0.22270 0.23174 0.24210 0.24758 0.24923 Eigenvalues --- 0.25002 0.25354 0.25658 0.26455 0.27251 Eigenvalues --- 0.27376 0.27434 0.27606 0.27864 0.28118 Eigenvalues --- 0.29199 0.33375 0.34244 0.34277 0.34297 Eigenvalues --- 0.34313 0.34369 0.34385 0.34393 0.34419 Eigenvalues --- 0.34437 0.34464 0.34510 0.34723 0.35680 Eigenvalues --- 0.36685 0.37618 0.37993 0.43990 0.43996 Eigenvalues --- 0.44016 0.44216 0.45264 0.46527 0.53264 Eigenvalues --- 0.58483 0.60969 0.61167 0.61929 0.63551 Eigenvalues --- 0.66244 0.75417 0.76810 0.78743 0.86287 Eigenvalues --- 0.91185 0.93913 0.94547 1.003641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cosine: 0.324 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.60802 -2.64347 1.03545 Cosine: 0.887 > 0.500 Length: 1.757 GDIIS step was calculated using 3 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.00408879 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89374 -0.00000 0.00000 0.00000 0.00001 2.89375 R2 2.89509 0.00000 0.00003 0.00000 0.00003 2.89512 R3 2.07572 0.00000 -0.00000 -0.00000 -0.00000 2.07572 R4 2.06746 0.00000 0.00000 -0.00000 -0.00000 2.06746 R5 2.92234 -0.00000 -0.00005 0.00003 -0.00003 2.92231 R6 2.07376 -0.00000 -0.00002 -0.00000 -0.00002 2.07373 R7 2.07977 0.00000 0.00002 0.00000 0.00002 2.07979 R8 2.74501 -0.00002 -0.00004 -0.00004 -0.00008 2.74493 R9 2.08699 -0.00000 -0.00003 -0.00000 -0.00004 2.08695 R10 2.09541 0.00000 -0.00001 0.00000 -0.00000 2.09540 R11 2.89178 -0.00001 0.00008 -0.00005 0.00003 2.89181 R12 2.75651 -0.00000 -0.00005 0.00001 -0.00004 2.75647 R13 2.07323 0.00000 0.00003 -0.00000 0.00003 2.07326 R14 2.41877 -0.00002 -0.00004 -0.00001 -0.00005 2.41872 R15 2.29123 0.00000 0.00000 -0.00000 -0.00000 2.29123 R16 2.56384 0.00002 0.00000 -0.00000 0.00000 2.56384 R17 1.92584 0.00000 -0.00000 0.00001 0.00001 1.92585 R18 1.92855 0.00000 -0.00001 0.00001 0.00000 1.92855 R19 2.64896 0.00002 -0.00005 0.00001 -0.00004 2.64893 R20 2.63908 0.00003 0.00018 0.00003 0.00021 2.63929 R21 1.84479 -0.00001 0.00000 -0.00003 -0.00003 1.84476 R22 16.93752 -0.00002 0.00619 0.00311 0.00929 16.94681 R23 1.91713 -0.00000 0.00000 -0.00001 -0.00001 1.91712 R24 1.91972 0.00000 -0.00000 -0.00001 -0.00001 1.91971 R25 1.91553 0.00002 0.00002 0.00002 0.00004 1.91557 R26 1.91185 0.00002 0.00002 0.00002 0.00004 1.91188 R27 2.92184 0.00000 0.00004 -0.00001 0.00003 2.92188 R28 2.90339 0.00001 0.00004 0.00000 0.00004 2.90343 R29 2.07022 0.00000 0.00000 0.00000 0.00001 2.07023 R30 2.07174 0.00000 0.00000 -0.00000 0.00000 2.07174 R31 2.89324 -0.00002 0.00004 -0.00002 0.00001 2.89325 R32 2.75556 -0.00001 -0.00009 0.00003 -0.00006 2.75550 R33 2.07311 -0.00000 -0.00001 0.00000 -0.00001 2.07309 R34 2.85596 -0.00000 -0.00002 0.00001 -0.00001 2.85595 R35 2.06688 -0.00000 -0.00001 0.00000 -0.00001 2.06687 R36 2.07197 -0.00000 -0.00002 0.00000 -0.00002 2.07195 R37 2.28968 0.00000 0.00002 -0.00000 0.00002 2.28970 R38 2.55978 0.00001 -0.00016 0.00002 -0.00014 2.55964 R39 1.92514 0.00000 -0.00001 0.00001 -0.00000 1.92514 R40 1.92855 -0.00000 -0.00002 0.00001 -0.00000 1.92855 R41 2.28846 -0.00001 -0.00001 -0.00001 -0.00002 2.28844 R42 2.57059 0.00010 0.00010 0.00005 0.00015 2.57074 R43 1.84500 0.00000 0.00001 0.00001 0.00002 1.84502 R44 16.86095 0.00003 0.00634 0.00277 0.00911 16.87007 R45 1.84379 0.00001 0.00001 0.00002 0.00004 1.84383 A1 1.96806 -0.00000 -0.00005 -0.00000 -0.00006 1.96800 A2 1.91634 -0.00000 0.00000 0.00001 0.00001 1.91635 A3 1.91669 -0.00000 0.00000 -0.00003 -0.00002 1.91667 A4 1.89346 0.00000 0.00007 0.00001 0.00009 1.89355 A5 1.90543 -0.00000 -0.00003 -0.00001 -0.00004 1.90539 A6 1.86062 0.00000 0.00001 0.00002 0.00003 1.86065 A7 1.97154 -0.00000 0.00007 -0.00001 0.00006 1.97160 A8 1.92404 0.00000 0.00004 0.00001 0.00006 1.92409 A9 1.92061 -0.00000 -0.00005 -0.00002 -0.00007 1.92054 A10 1.89605 0.00000 -0.00002 0.00004 0.00002 1.89607 A11 1.88745 -0.00000 -0.00001 -0.00003 -0.00004 1.88740 A12 1.86042 -0.00000 -0.00003 0.00001 -0.00003 1.86039 A13 1.92327 -0.00000 0.00001 -0.00001 0.00000 1.92328 A14 1.89926 -0.00000 -0.00006 -0.00002 -0.00008 1.89918 A15 1.89742 0.00000 0.00003 -0.00001 0.00001 1.89743 A16 1.93256 0.00000 -0.00014 -0.00000 -0.00014 1.93242 A17 1.95843 0.00000 0.00014 0.00004 0.00019 1.95862 A18 1.85062 -0.00000 0.00001 0.00000 0.00001 1.85064 A19 1.90905 0.00001 0.00007 -0.00006 0.00001 1.90905 A20 1.93429 -0.00001 -0.00000 -0.00003 -0.00003 1.93426 A21 1.88500 0.00000 0.00004 0.00003 0.00007 1.88507 A22 1.96491 0.00000 0.00003 -0.00004 -0.00001 1.96489 A23 1.87414 -0.00000 -0.00005 0.00007 0.00002 1.87416 A24 1.89375 -0.00000 -0.00008 0.00004 -0.00005 1.89371 A25 2.08086 0.00000 0.00018 0.00010 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2.17961 A63 1.95901 -0.00001 0.00003 -0.00002 0.00001 1.95902 A64 2.14435 0.00001 0.00005 -0.00000 0.00005 2.14440 A65 1.91324 0.00000 0.00004 0.00001 0.00005 1.91329 A66 1.89025 0.00000 0.00004 0.00001 0.00005 1.89030 A67 1.83568 -0.00000 0.00005 -0.00003 0.00001 1.83569 A68 2.19728 0.00001 0.00009 -0.00000 0.00009 2.19736 A69 1.95575 -0.00002 -0.00012 0.00004 -0.00008 1.95567 A70 2.13006 0.00000 0.00004 -0.00004 -0.00000 2.13006 A71 1.85820 -0.00000 0.00005 -0.00000 0.00004 1.85824 A72 2.19220 0.00001 0.00026 0.00102 0.00128 2.19348 A73 1.84536 0.00004 -0.00003 0.00013 0.00010 1.84546 A74 0.43113 -0.00004 -0.00012 0.00045 0.00032 0.43146 A75 2.81917 0.00000 -0.00004 0.00006 0.00002 2.81919 A76 2.69824 0.00004 0.00018 -0.00049 -0.00031 2.69793 D1 3.09730 -0.00000 -0.00083 -0.00033 -0.00116 3.09614 D2 -1.06110 -0.00000 -0.00078 -0.00027 -0.00105 -1.06215 D3 0.98603 -0.00000 -0.00083 -0.00027 -0.00109 0.98494 D4 -1.07232 -0.00000 -0.00077 -0.00030 -0.00108 -1.07339 D5 1.05247 -0.00000 -0.00072 -0.00025 -0.00097 1.05151 D6 3.09960 0.00000 -0.00077 -0.00024 -0.00101 3.09859 D7 0.96815 -0.00000 -0.00076 -0.00029 -0.00104 0.96710 D8 3.09294 -0.00000 -0.00070 -0.00024 -0.00094 3.09200 D9 -1.14312 0.00000 -0.00075 -0.00023 -0.00098 -1.14410 D10 3.13799 0.00000 -0.00004 0.00025 0.00021 3.13821 D11 -1.02312 0.00000 -0.00024 0.00023 -0.00001 -1.02314 D12 0.98501 -0.00000 -0.00025 0.00022 -0.00003 0.98498 D13 1.01145 0.00000 -0.00006 0.00023 0.00017 1.01162 D14 3.13352 0.00000 -0.00026 0.00020 -0.00005 3.13346 D15 -1.14154 -0.00000 -0.00027 0.00019 -0.00007 -1.14161 D16 -1.00970 -0.00000 -0.00010 0.00021 0.00011 -1.00959 D17 1.11237 -0.00000 -0.00030 0.00018 -0.00011 1.11225 D18 3.12050 -0.00000 -0.00030 0.00017 -0.00013 3.12037 D19 2.99223 0.00000 0.00008 0.00045 0.00053 2.99276 D20 -1.11447 0.00001 0.00016 0.00034 0.00050 -1.11398 D21 0.95773 0.00000 0.00008 0.00038 0.00046 0.95819 D22 0.85175 0.00000 -0.00001 0.00041 0.00041 0.85215 D23 3.02823 0.00000 0.00007 0.00030 0.00037 3.02860 D24 -1.18276 -0.00000 -0.00000 0.00034 0.00034 -1.18242 D25 -1.16095 0.00000 0.00005 0.00040 0.00045 -1.16050 D26 1.01553 0.00000 0.00013 0.00028 0.00041 1.01594 D27 3.08773 -0.00000 0.00005 0.00033 0.00038 3.08811 D28 -2.89283 0.00000 0.00215 0.00099 0.00314 -2.88969 D29 1.28820 0.00001 0.00230 0.00103 0.00333 1.29153 D30 -0.77583 0.00001 0.00229 0.00099 0.00328 -0.77254 D31 1.85742 0.00000 0.00099 -0.00074 0.00025 1.85767 D32 -1.26505 -0.00000 0.00093 -0.00089 0.00003 -1.26502 D33 -0.30112 0.00000 0.00092 -0.00063 0.00029 -0.30083 D34 2.85959 0.00000 0.00086 -0.00078 0.00008 2.85967 D35 -2.38439 0.00001 0.00104 -0.00070 0.00034 -2.38405 D36 0.77632 0.00000 0.00098 -0.00085 0.00013 0.77645 D37 2.99784 0.00000 0.00134 0.00023 0.00157 2.99941 D38 -1.29672 0.00000 0.00128 0.00024 0.00152 -1.29520 D39 -1.14089 0.00001 0.00144 0.00011 0.00155 -1.13934 D40 0.84774 0.00000 0.00139 0.00011 0.00149 0.84923 D41 0.93094 0.00000 0.00134 0.00019 0.00153 0.93248 D42 2.91957 0.00000 0.00128 0.00019 0.00148 2.92104 D43 3.01731 0.00000 -0.00038 0.00007 -0.00031 3.01700 D44 -0.12751 -0.00000 -0.00047 -0.00006 -0.00052 -0.12803 D45 3.10849 -0.00001 -0.00107 -0.00029 -0.00136 3.10714 D46 -2.93800 -0.00001 -0.00142 -0.00100 -0.00243 -2.94043 D47 -0.01458 -0.00002 -0.00113 -0.00043 -0.00156 -0.01614 D48 0.22212 -0.00001 -0.00148 -0.00115 -0.00263 0.21949 D49 0.14983 -0.00000 -0.00002 -0.00004 -0.00006 0.14978 D50 2.33178 0.00001 0.00020 0.00013 0.00033 2.33211 D51 -2.98901 -0.00000 0.00005 0.00007 0.00013 -2.98888 D52 -0.80706 0.00002 0.00028 0.00024 0.00052 -0.80655 D53 2.53804 -0.00001 -0.00070 -0.00052 -0.00122 2.53682 D54 0.24487 0.00001 -0.00045 -0.00013 -0.00057 0.24429 D55 -0.60657 -0.00002 -0.00078 -0.00064 -0.00142 -0.60799 D56 -2.89974 0.00000 -0.00053 -0.00025 -0.00078 -2.90052 D57 2.51004 0.00001 0.00112 0.00246 0.00358 2.51362 D58 0.03584 -0.00000 -0.00054 -0.00008 -0.00062 0.03521 D59 -1.00701 0.00000 0.00521 0.00365 0.00885 -0.99816 D60 -0.24447 0.00001 0.00354 0.00085 0.00439 -0.24008 D61 -3.04514 -0.00000 -0.00058 0.00033 -0.00025 -3.04539 D62 1.06517 -0.00000 -0.00057 0.00032 -0.00025 1.06492 D63 -1.00855 -0.00000 -0.00057 0.00031 -0.00026 -1.00882 D64 -0.91198 0.00000 -0.00057 0.00034 -0.00023 -0.91221 D65 -3.08486 -0.00000 -0.00055 0.00033 -0.00022 -3.08508 D66 1.12460 0.00000 -0.00056 0.00033 -0.00024 1.12437 D67 1.12526 -0.00000 -0.00060 0.00033 -0.00027 1.12499 D68 -1.04762 -0.00000 -0.00059 0.00032 -0.00026 -1.04788 D69 -3.12134 -0.00000 -0.00060 0.00032 -0.00028 -3.12162 D70 -3.07147 -0.00000 -0.00007 0.00014 0.00007 -3.07141 D71 1.10161 -0.00000 0.00001 0.00006 0.00006 1.10167 D72 -0.96143 -0.00000 -0.00009 0.00010 0.00001 -0.96142 D73 1.09184 -0.00000 -0.00005 0.00013 0.00008 1.09192 D74 -1.01826 0.00000 0.00002 0.00005 0.00007 -1.01819 D75 -3.08130 -0.00000 -0.00007 0.00009 0.00002 -3.08128 D76 -0.96579 0.00000 0.00001 0.00013 0.00013 -0.96566 D77 -3.07589 0.00000 0.00008 0.00005 0.00013 -3.07576 D78 1.14426 0.00000 -0.00002 0.00009 0.00007 1.14433 D79 -1.86912 -0.00000 0.00051 0.00028 0.00080 -1.86833 D80 1.25349 0.00000 0.00051 0.00029 0.00080 1.25429 D81 0.28186 0.00000 0.00050 0.00027 0.00077 0.28263 D82 -2.87871 0.00000 0.00049 0.00029 0.00078 -2.87794 D83 2.36855 0.00000 0.00054 0.00033 0.00087 2.36942 D84 -0.79202 0.00000 0.00053 0.00035 0.00088 -0.79115 D85 -2.94517 -0.00000 -0.00049 -0.00016 -0.00065 -2.94582 D86 1.34403 -0.00000 -0.00058 -0.00013 -0.00071 1.34332 D87 1.19993 -0.00000 -0.00041 -0.00013 -0.00054 1.19939 D88 -0.79405 -0.00000 -0.00051 -0.00009 -0.00061 -0.79466 D89 -0.87509 -0.00001 -0.00048 -0.00019 -0.00067 -0.87576 D90 -2.86907 -0.00001 -0.00058 -0.00016 -0.00073 -2.86980 D91 -2.25702 0.00000 0.00074 -0.00053 0.00021 -2.25681 D92 0.89946 -0.00000 0.00055 -0.00044 0.00011 0.89958 D93 -0.10712 0.00000 0.00067 -0.00048 0.00019 -0.10693 D94 3.04937 -0.00000 0.00048 -0.00039 0.00010 3.04946 D95 1.91850 0.00000 0.00085 -0.00057 0.00028 1.91878 D96 -1.20820 0.00000 0.00066 -0.00048 0.00018 -1.20802 D97 -3.10811 -0.00000 0.00001 0.00001 0.00002 -3.10809 D98 0.01495 -0.00000 0.00000 0.00002 0.00002 0.01497 D99 2.84584 -0.00001 -0.00005 -0.00012 -0.00018 2.84566 D100 3.13261 -0.00004 -0.00072 -0.00054 -0.00125 3.13136 D101 -0.28152 -0.00001 -0.00023 -0.00004 -0.00027 -0.28179 D102 0.00524 -0.00004 -0.00089 -0.00045 -0.00134 0.00390 D103 0.44985 -0.00001 0.00212 -0.00123 0.00089 0.45074 D104 -0.25969 0.00001 0.00379 0.00084 0.00463 -0.25506 D105 -2.53820 -0.00001 -0.00169 -0.00215 -0.00384 -2.54204 D106 0.02066 0.00000 -0.00029 -0.00010 -0.00039 0.02027 Item Value Threshold Converged? Maximum Force 0.000095 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.014880 0.010000 NO RMS Displacement 0.004088 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531306 0.000000 3 C 1.532034 2.550903 0.000000 4 C 2.565954 1.546420 3.934524 0.000000 5 N 2.448173 3.820690 1.452555 5.013771 0.000000 6 C 3.889595 2.510728 5.058981 1.530280 6.296736 7 N 3.039659 2.474468 4.424058 1.458662 5.304369 8 C 3.635899 4.886941 2.358910 6.185861 1.279932 9 O 4.778948 3.383120 5.891103 2.438978 7.154232 10 O 4.354952 3.025454 5.387328 2.400663 6.636158 11 N 4.738849 6.113820 3.656680 7.296574 2.323153 12 N 4.347449 5.300135 2.853758 6.753755 2.403961 13 C 17.018907 15.572421 17.818173 14.882244 19.175321 14 C 18.420285 16.959271 19.176513 16.309562 20.550086 15 C 16.365896 14.948380 17.093756 14.355408 18.436245 16 C 19.171465 17.697950 19.993605 16.961513 21.370360 17 N 18.399597 16.920678 19.059610 16.382064 20.458184 18 C 14.975271 13.578878 15.738637 12.958562 17.061269 19 O 19.457095 17.961403 20.264993 17.235208 21.661369 20 O 19.602094 18.156315 20.493588 17.338732 21.840796 21 O 14.674916 13.335830 15.444506 12.719206 16.722339 22 O 14.156009 12.717942 14.942214 12.070389 16.294363 23 H 1.098423 2.165847 2.149688 2.823965 2.666512 24 H 1.094054 2.162819 2.155204 2.775003 2.674348 25 H 2.170702 1.097373 2.812020 2.163390 4.142072 26 H 2.170519 1.100579 2.775798 2.159276 4.119747 27 H 2.158265 2.775401 1.104368 4.201750 2.112965 28 H 2.160275 2.758340 1.108840 4.217503 2.134869 29 H 2.747759 2.155002 4.195273 1.097124 5.094605 30 H 3.908859 3.357758 5.358585 2.038681 6.163839 31 H 3.537732 2.772299 4.726186 2.025196 5.708360 32 H 5.254217 3.848647 6.216629 3.228648 7.516360 33 H 4.653793 6.130430 3.844748 7.154515 2.396079 34 H 5.529976 6.858568 4.339432 8.094859 3.082110 35 H 5.174166 6.123529 3.729827 7.565385 3.186776 36 H 4.006145 4.708362 2.507867 6.220011 2.615916 37 H 17.174424 15.751738 18.046708 14.974468 19.376936 38 H 16.431838 14.961007 17.238500 14.260783 18.613887 39 H 19.022753 17.585722 19.771597 16.945536 21.126548 40 H 17.006695 15.622751 17.727906 15.037469 19.044099 41 H 16.385420 14.952342 17.031058 14.455453 18.395339 42 H 19.363118 17.883890 19.996726 17.369521 21.398303 43 H 18.149172 16.650281 18.814431 16.102702 20.228552 44 H 20.098697 18.647361 21.021643 17.787571 22.370364 45 H 13.284891 11.864691 14.098806 11.194938 15.434119 6 7 8 9 10 6 C 0.000000 7 N 2.486693 0.000000 8 C 7.383750 6.547693 0.000000 9 O 1.212466 2.832363 8.244246 0.000000 10 O 1.356728 3.664649 7.618132 2.253094 0.000000 11 N 8.581766 7.560470 1.401752 9.469655 8.814757 12 N 7.754330 7.260364 1.396653 8.570772 7.883407 13 C 13.393574 15.643273 19.966500 12.951011 12.711218 14 C 14.808747 17.062202 21.315014 14.334429 14.141821 15 C 12.890886 15.233780 19.166210 12.563137 12.088689 16 C 15.456158 17.609812 22.189487 14.897769 14.888291 17 N 14.869063 17.158034 21.168605 14.375516 14.211081 18 C 11.514926 13.860702 17.811837 11.242015 10.679452 19 O 15.717866 17.819609 22.486685 15.081715 15.233040 20 O 15.859115 17.971419 22.694879 15.332166 15.277434 21 O 11.332474 13.689371 17.457155 11.180556 10.400868 22 O 10.589423 12.899226 17.082094 10.215711 9.858017 23 H 4.164674 3.448048 3.803515 5.201174 4.409024 24 H 4.223124 2.681356 3.938933 4.949754 4.946082 25 H 2.640505 3.404821 5.039226 3.629886 2.642115 26 H 2.778197 2.692032 5.103015 3.302220 3.496434 27 H 5.193171 4.524365 2.787781 5.838168 5.671190 28 H 5.121264 5.007945 2.625748 6.028593 5.180555 29 H 2.132728 2.084955 6.267869 3.181374 2.536590 30 H 2.734094 1.019116 7.426669 2.933436 3.871727 31 H 2.592994 1.020544 6.900290 2.540960 3.911170 32 H 1.879588 4.350909 8.465034 2.281499 0.976205 33 H 8.535283 7.278464 1.989966 9.417129 8.851155 34 H 9.356833 8.295608 2.031146 10.187192 9.632724 35 H 8.536791 8.151174 2.033991 9.402686 8.550738 36 H 7.078858 6.846093 2.038554 7.872363 7.151918 37 H 13.508981 15.705355 20.208647 13.082018 12.832215 38 H 12.754279 14.963350 19.426077 12.238100 12.152824 39 H 15.462822 17.748066 21.871616 15.051995 14.728958 40 H 13.602424 15.961027 19.752781 13.343333 12.735248 41 H 12.980058 15.356976 19.078296 12.638616 12.181052 42 H 15.856528 18.150456 22.088637 15.361085 15.194003 43 H 14.578298 16.816531 20.957705 14.013689 14.000509 44 H 16.309599 18.354511 23.252859 15.731339 15.792201 45 H 9.730708 12.046966 16.236282 9.406458 8.967866 11 12 13 14 15 11 N 0.000000 12 N 2.323081 0.000000 13 C 21.236393 19.821889 0.000000 14 C 22.601110 21.119393 1.546190 0.000000 15 C 20.420957 18.971038 1.536431 2.548557 0.000000 16 C 23.480897 22.046807 2.508515 1.531044 3.883143 17 N 22.481759 20.884966 2.469599 1.458148 2.981446 18 C 19.048148 17.665220 2.553589 3.913479 1.511302 19 O 23.801032 22.327605 3.382095 2.435989 4.758369 20 O 23.956294 22.619032 3.013234 2.397669 4.365342 21 O 18.650931 17.336775 3.572369 4.880955 2.428338 22 O 18.348460 16.951741 2.888767 4.313935 2.382946 23 H 4.723292 4.644768 17.084989 18.517501 16.393433 24 H 4.889676 4.825177 17.573918 18.980723 16.996684 25 H 6.304206 5.254745 15.037623 16.416126 14.327669 26 H 6.398761 5.358351 15.607647 16.950693 15.026842 27 H 4.117510 2.986908 17.863455 19.184320 17.180059 28 H 3.952206 2.709494 17.347867 18.690953 16.548237 29 H 7.262472 6.946898 15.012371 16.475053 14.447136 30 H 8.371896 8.200104 15.383767 16.822838 15.038311 31 H 7.984735 7.490320 15.459696 16.839838 15.099596 32 H 9.696895 8.640835 11.778241 13.198238 11.175019 33 H 1.014497 3.192869 21.431815 22.824310 20.660194 34 H 1.015867 2.512741 21.986424 23.328711 21.169923 35 H 2.460304 1.013676 20.312032 21.600411 19.403294 36 H 3.219704 1.011724 18.890244 20.171786 18.036497 37 H 21.452174 20.134293 1.095518 2.167647 2.175926 38 H 20.716142 19.287673 1.096320 2.165709 2.166029 39 H 23.137377 21.671266 2.157852 1.097035 2.749766 40 H 20.980726 19.556994 2.183720 2.832661 1.093740 41 H 20.355993 18.807505 2.150092 2.726808 1.096430 42 H 23.405020 21.775445 3.351320 2.040044 3.833771 43 H 22.289037 20.678290 2.791106 2.025467 3.509229 44 H 24.518057 23.203488 3.840004 3.228762 5.264930 45 H 17.486871 16.142970 3.789559 5.255732 3.206496 16 17 18 19 20 16 C 0.000000 17 N 2.488176 0.000000 18 C 5.061821 4.351742 0.000000 19 O 1.211656 2.826854 5.882920 0.000000 20 O 1.354503 3.664585 5.412940 2.254776 0.000000 21 O 6.039901 5.394848 1.210988 6.951397 6.218854 22 O 5.250100 4.605438 1.360377 5.849722 5.736741 23 H 19.291811 18.560176 14.966864 19.640596 19.662123 24 H 19.663906 18.985005 15.608602 19.913417 20.077869 25 H 17.229884 16.352289 12.957490 17.535419 17.703381 26 H 17.663276 16.840044 13.708974 17.856773 18.186850 27 H 19.975413 19.005435 15.868016 20.183832 20.531794 28 H 19.574621 18.545318 15.202359 19.880182 20.091423 29 H 17.147835 16.620840 13.008611 17.490315 17.454693 30 H 17.310490 16.997684 13.656017 17.531730 17.608206 31 H 17.355188 16.878734 13.774109 17.499876 17.772384 32 H 13.941073 13.253894 9.783261 14.273294 14.354053 33 H 23.660474 22.759760 19.263097 23.983382 24.093744 34 H 24.212794 23.164360 19.818980 24.505252 24.723662 35 H 22.575406 21.354269 18.102322 22.887612 23.146880 36 H 21.107438 19.914871 16.748332 21.380272 21.701224 37 H 2.670108 3.405323 2.837816 3.672101 2.654432 38 H 2.767058 2.710543 2.770542 3.298705 3.461771 39 H 2.134143 2.085592 4.185557 3.176594 2.540002 40 H 4.196599 3.404598 2.108875 5.215969 4.468572 41 H 4.168739 2.576681 2.131291 4.866921 4.917893 42 H 2.765200 1.018738 5.269180 2.969948 3.898079 43 H 2.574452 1.020543 4.691745 2.506741 3.892486 44 H 1.880896 4.354742 6.248137 2.290314 0.976344 45 H 6.153824 5.577520 1.876871 6.758468 6.549472 21 22 23 24 25 21 O 0.000000 22 O 2.250601 0.000000 23 H 14.583596 14.218958 0.000000 24 H 15.345328 14.738805 1.757959 0.000000 25 H 12.670626 12.159967 2.506859 3.073001 0.000000 26 H 13.557192 12.779693 3.077816 2.538291 1.762180 27 H 15.653944 15.009823 3.059110 2.501096 3.145036 28 H 14.873627 14.464896 2.505636 3.064353 2.564873 29 H 12.675304 12.200354 2.557098 3.027090 2.519728 30 H 13.479741 12.694292 4.128034 3.527071 4.176246 31 H 13.689734 12.746748 4.164682 3.167396 3.695195 32 H 9.555973 8.927255 5.368171 5.826344 3.432897 33 H 18.859125 18.546676 4.558106 4.623911 6.451022 34 H 19.449197 19.102159 5.631646 5.621177 7.066704 35 H 17.731397 17.446486 5.329488 5.708624 5.966822 36 H 16.443337 16.028218 4.397668 4.631294 4.544697 37 H 3.631422 3.247233 17.191589 17.702695 15.245236 38 H 3.920042 2.554546 16.552571 16.948929 14.473078 39 H 4.954335 4.877723 19.071412 19.615855 17.003106 40 H 2.544459 3.285551 16.979348 17.667674 14.965024 41 H 3.057242 2.713618 16.464267 17.040362 14.305790 42 H 6.249422 5.606138 19.530609 19.957444 17.304200 43 H 5.831161 4.648921 18.361725 18.695439 16.128710 44 H 7.075750 6.447067 20.178619 20.532559 18.240218 45 H 2.269198 0.975712 13.316702 13.871939 11.304260 26 27 28 29 30 26 H 0.000000 27 H 2.544031 0.000000 28 H 3.063044 1.767939 0.000000 29 H 3.053999 4.710465 4.408912 0.000000 30 H 3.654568 5.524052 5.916895 2.328168 0.000000 31 H 2.574480 4.587836 5.314521 2.917399 1.618341 32 H 4.138997 6.408137 5.963767 3.454707 4.476969 33 H 6.478239 4.370238 4.335062 7.056919 8.019835 34 H 7.021118 4.594382 4.640326 8.141380 9.137870 35 H 6.252367 3.965927 3.419162 7.676263 9.069521 36 H 4.706567 2.543076 2.100877 6.485963 7.806477 37 H 15.841350 18.137707 17.605108 15.045722 15.381014 38 H 14.941393 17.234589 16.810276 14.451657 14.707790 39 H 17.625519 19.823583 19.249788 17.058092 17.505826 40 H 15.754764 17.863075 17.147483 15.068707 15.758884 41 H 14.972191 17.067953 16.457016 14.607716 15.228190 42 H 17.790068 19.930953 19.467641 17.615643 18.000534 43 H 16.514515 18.710397 18.341380 16.397806 16.657598 44 H 18.655729 21.038536 20.659621 17.922657 17.961337 45 H 11.971174 14.203110 13.626867 11.288539 11.834775 31 32 33 34 35 31 H 0.000000 32 H 4.438749 0.000000 33 H 7.764555 9.769288 0.000000 34 H 8.638823 10.489858 1.675024 0.000000 35 H 8.425820 9.300516 3.448797 2.525033 0.000000 36 H 7.018019 7.854762 4.001141 3.507645 1.680280 37 H 15.566821 11.921479 21.602441 22.233419 20.633282 38 H 14.727492 11.203076 20.902422 21.449221 19.817030 39 H 17.571710 13.802513 23.368451 23.879529 22.116056 40 H 15.877465 11.848885 21.225190 21.744918 19.949631 41 H 15.176712 11.255109 20.642412 21.068920 19.227508 42 H 17.860748 14.237110 23.700339 24.076562 22.231353 43 H 16.485326 13.031875 22.558023 22.953744 21.184413 44 H 18.131347 14.869132 24.632042 25.283482 23.759790 45 H 11.936006 8.051305 17.667218 18.257927 16.638618 36 37 38 39 40 36 H 0.000000 37 H 19.225106 0.000000 38 H 18.352300 1.764521 0.000000 39 H 20.728906 2.505793 3.059532 0.000000 40 H 18.632379 2.518788 3.080978 2.587460 0.000000 41 H 17.852412 3.064930 2.513592 3.018878 1.769181 42 H 20.799399 4.177038 3.679145 2.312285 4.059603 43 H 19.705054 3.726953 2.624123 2.913961 4.146233 44 H 22.290360 3.456651 4.106656 3.457919 5.428115 45 H 15.234156 3.994786 3.464778 5.771928 3.974532 41 42 43 44 45 41 H 0.000000 42 H 3.404395 0.000000 43 H 3.081292 1.619791 0.000000 44 H 5.791880 4.514826 4.419973 0.000000 45 H 3.564421 6.574917 5.612867 7.237216 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.000522 0.579155 -0.287053 2 6 0 6.542130 0.659932 0.172800 3 6 0 8.804835 -0.478208 0.475962 4 6 0 5.742388 1.769198 -0.549251 5 7 0 10.174640 -0.510749 -0.006214 6 6 0 4.260150 1.641840 -0.190769 7 7 0 6.283439 3.086830 -0.234919 8 6 0 10.922815 -1.502223 0.302721 9 8 0 3.655900 2.383155 0.554487 10 8 0 3.674420 0.573396 -0.787475 11 7 0 12.194735 -1.626536 -0.273190 12 7 0 10.640344 -2.543541 1.189572 13 6 0 -8.997619 -0.259996 -0.239804 14 6 0 -10.371337 -0.564547 0.401172 15 6 0 -8.224131 -1.549544 -0.555086 16 6 0 -11.151260 0.742611 0.565958 17 7 0 -10.201040 -1.279869 1.660342 18 6 0 -6.833042 -1.310534 -1.095254 19 8 0 -11.349174 1.303038 1.621829 20 8 0 -11.587881 1.232054 -0.619152 21 8 0 -6.365913 -1.804357 -2.097462 22 8 0 -6.116903 -0.465142 -0.305898 23 1 0 8.040110 0.340827 -1.358577 24 1 0 8.482282 1.553879 -0.165510 25 1 0 6.037927 -0.300513 0.006812 26 1 0 6.498211 0.855041 1.255056 27 1 0 8.775563 -0.238843 1.553680 28 1 0 8.298197 -1.458395 0.366068 29 1 0 5.833540 1.604193 -1.630060 30 1 0 5.832718 3.787558 -0.821799 31 1 0 6.010000 3.325302 0.718953 32 1 0 2.749700 0.559876 -0.474927 33 1 0 12.420561 -0.785988 -0.794426 34 1 0 12.922106 -1.846823 0.400893 35 1 0 11.030846 -3.438309 0.916740 36 1 0 9.667770 -2.618351 1.458065 37 1 0 -9.150236 0.326708 -1.152298 38 1 0 -8.413280 0.359501 0.450623 39 1 0 -10.938729 -1.201279 -0.288846 40 1 0 -8.754422 -2.156731 -1.294263 41 1 0 -8.144769 -2.138291 0.366455 42 1 0 -11.101915 -1.635274 1.976476 43 1 0 -9.913191 -0.609156 2.373640 44 1 0 -12.042121 2.073218 -0.420764 45 1 0 -5.241974 -0.384338 -0.730142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5092117 0.0206414 0.0202444 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1472.5797684703 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -1158.14278550 A.U. after 8 cycles Convg = 0.7755D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000061634 RMS 0.000007947 Step number 58 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.96D+00 RLast= 2.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00019 0.00050 0.00135 0.00187 Eigenvalues --- 0.00227 0.00235 0.00242 0.00255 0.00281 Eigenvalues --- 0.00329 0.00377 0.00404 0.00580 0.01171 Eigenvalues --- 0.02173 0.02708 0.02841 0.02982 0.03043 Eigenvalues --- 0.03195 0.03333 0.03426 0.03551 0.03632 Eigenvalues --- 0.03707 0.03748 0.03868 0.04105 0.04284 Eigenvalues --- 0.04570 0.04623 0.04627 0.04670 0.04735 Eigenvalues --- 0.04764 0.04834 0.04974 0.05321 0.05400 Eigenvalues --- 0.05745 0.05792 0.05995 0.06161 0.06590 Eigenvalues --- 0.06647 0.08092 0.08296 0.08343 0.09792 Eigenvalues --- 0.11460 0.11986 0.12057 0.12221 0.12293 Eigenvalues --- 0.13148 0.14042 0.14768 0.15802 0.15893 Eigenvalues --- 0.15958 0.16001 0.16022 0.16037 0.16083 Eigenvalues --- 0.16139 0.16450 0.16802 0.17435 0.17785 Eigenvalues --- 0.19368 0.19559 0.21721 0.21931 0.22166 Eigenvalues --- 0.22241 0.23172 0.24161 0.24676 0.24995 Eigenvalues --- 0.25003 0.25353 0.25668 0.26580 0.27208 Eigenvalues --- 0.27366 0.27433 0.27590 0.27867 0.28148 Eigenvalues --- 0.29197 0.33634 0.34244 0.34277 0.34296 Eigenvalues --- 0.34312 0.34369 0.34387 0.34402 0.34419 Eigenvalues --- 0.34434 0.34464 0.34507 0.34752 0.35684 Eigenvalues --- 0.36659 0.37617 0.37990 0.43990 0.43997 Eigenvalues --- 0.44015 0.44216 0.45231 0.46519 0.52663 Eigenvalues --- 0.58700 0.60891 0.61166 0.61756 0.63089 Eigenvalues --- 0.66394 0.75113 0.76791 0.78417 0.88112 Eigenvalues --- 0.90984 0.93941 0.94555 1.003491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.54656 -0.15201 -1.04788 0.81495 -0.16162 Cosine: 0.631 > 0.500 Length: 1.866 GDIIS step was calculated using 5 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.00270684 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89375 -0.00000 -0.00000 0.00001 0.00000 2.89375 R2 2.89512 0.00000 0.00001 0.00001 0.00002 2.89515 R3 2.07572 0.00000 -0.00000 0.00000 -0.00000 2.07572 R4 2.06746 0.00000 0.00000 -0.00000 -0.00000 2.06746 R5 2.92231 0.00000 -0.00002 0.00000 -0.00002 2.92229 R6 2.07373 0.00000 -0.00002 0.00000 -0.00002 2.07372 R7 2.07979 -0.00000 0.00002 -0.00000 0.00001 2.07981 R8 2.74493 -0.00002 -0.00005 -0.00003 -0.00008 2.74485 R9 2.08695 0.00000 -0.00001 -0.00000 -0.00001 2.08694 R10 2.09540 0.00000 0.00000 0.00001 0.00001 2.09542 R11 2.89181 -0.00001 0.00000 -0.00001 -0.00000 2.89181 R12 2.75647 0.00001 -0.00002 0.00002 0.00000 2.75647 R13 2.07326 -0.00000 0.00002 -0.00001 0.00001 2.07328 R14 2.41872 -0.00000 -0.00003 0.00000 -0.00002 2.41870 R15 2.29123 -0.00001 -0.00001 -0.00001 -0.00002 2.29121 R16 2.56384 0.00001 0.00001 0.00000 0.00002 2.56386 R17 1.92585 0.00000 0.00000 -0.00000 0.00000 1.92585 R18 1.92855 -0.00000 -0.00000 -0.00000 -0.00000 1.92855 R19 2.64893 0.00001 -0.00003 0.00000 -0.00003 2.64890 R20 2.63929 -0.00001 0.00011 -0.00002 0.00009 2.63938 R21 1.84476 -0.00001 -0.00005 -0.00001 -0.00006 1.84470 R22 16.94681 -0.00001 0.00158 0.00309 0.00467 16.95148 R23 1.91712 -0.00000 -0.00001 -0.00001 -0.00002 1.91710 R24 1.91971 -0.00000 -0.00001 -0.00001 -0.00002 1.91969 R25 1.91557 0.00001 0.00003 0.00000 0.00003 1.91560 R26 1.91188 0.00001 0.00003 0.00000 0.00003 1.91191 R27 2.92188 -0.00000 0.00002 -0.00003 -0.00001 2.92187 R28 2.90343 0.00000 0.00002 -0.00000 0.00002 2.90346 R29 2.07023 0.00000 0.00001 -0.00000 0.00001 2.07023 R30 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 R31 2.89325 -0.00002 -0.00003 -0.00002 -0.00005 2.89320 R32 2.75550 0.00000 -0.00003 0.00001 -0.00002 2.75548 R33 2.07309 -0.00000 -0.00001 0.00001 -0.00001 2.07309 R34 2.85595 -0.00000 -0.00000 -0.00000 -0.00000 2.85594 R35 2.06687 -0.00000 -0.00001 0.00000 -0.00000 2.06687 R36 2.07195 -0.00000 -0.00001 0.00001 -0.00001 2.07194 R37 2.28970 -0.00001 0.00001 -0.00000 0.00000 2.28970 R38 2.55964 0.00006 -0.00003 0.00005 0.00003 2.55967 R39 1.92514 0.00000 0.00000 0.00001 0.00001 1.92514 R40 1.92855 0.00000 -0.00000 0.00000 0.00000 1.92855 R41 2.28844 -0.00001 -0.00002 -0.00000 -0.00003 2.28841 R42 2.57074 0.00004 0.00012 0.00003 0.00015 2.57089 R43 1.84502 -0.00001 0.00001 -0.00001 -0.00000 1.84502 R44 16.87007 0.00002 0.00188 0.00284 0.00471 16.87478 R45 1.84383 -0.00001 0.00003 -0.00001 0.00002 1.84385 A1 1.96800 0.00000 -0.00002 0.00001 -0.00001 1.96799 A2 1.91635 -0.00000 0.00001 -0.00002 -0.00001 1.91634 A3 1.91667 -0.00000 -0.00002 0.00001 -0.00001 1.91666 A4 1.89355 -0.00000 0.00004 -0.00001 0.00003 1.89358 A5 1.90539 -0.00000 -0.00002 0.00001 -0.00001 1.90538 A6 1.86065 0.00000 0.00002 -0.00000 0.00001 1.86066 A7 1.97160 -0.00000 0.00003 -0.00001 0.00001 1.97161 A8 1.92409 0.00000 0.00004 -0.00001 0.00003 1.92413 A9 1.92054 0.00000 -0.00003 0.00002 -0.00002 1.92053 A10 1.89607 -0.00000 0.00000 -0.00002 -0.00001 1.89606 A11 1.88740 0.00000 -0.00002 0.00002 -0.00000 1.88740 A12 1.86039 -0.00000 -0.00002 0.00001 -0.00001 1.86038 A13 1.92328 0.00000 0.00001 -0.00000 0.00001 1.92329 A14 1.89918 0.00000 -0.00005 0.00001 -0.00004 1.89915 A15 1.89743 -0.00000 0.00002 -0.00002 -0.00000 1.89743 A16 1.93242 -0.00000 -0.00002 -0.00004 -0.00007 1.93235 A17 1.95862 0.00000 0.00005 0.00006 0.00011 1.95874 A18 1.85064 -0.00000 -0.00001 -0.00001 -0.00002 1.85062 A19 1.90905 0.00000 0.00006 0.00003 0.00010 1.90915 A20 1.93426 -0.00001 -0.00002 -0.00001 -0.00003 1.93423 A21 1.88507 0.00000 0.00002 -0.00002 0.00000 1.88507 A22 1.96489 0.00001 0.00001 0.00004 0.00005 1.96494 A23 1.87416 -0.00000 -0.00002 -0.00002 -0.00004 1.87412 A24 1.89371 -0.00000 -0.00006 -0.00002 -0.00008 1.89362 A25 2.08114 -0.00000 0.00008 0.00004 0.00012 2.08126 A26 2.18441 0.00001 0.00000 0.00003 0.00003 2.18444 A27 1.96133 -0.00000 -0.00005 0.00003 -0.00002 1.96130 A28 2.13729 -0.00001 0.00005 -0.00006 -0.00001 2.13728 A29 1.91024 -0.00000 -0.00002 -0.00001 -0.00003 1.91021 A30 1.88926 -0.00000 0.00002 -0.00001 0.00001 1.88927 A31 1.83287 0.00000 -0.00005 0.00000 -0.00004 1.83282 A32 2.09432 -0.00000 0.00002 -0.00003 -0.00001 2.09431 A33 2.23013 0.00000 0.00001 0.00003 0.00004 2.23017 A34 1.95873 0.00000 -0.00003 -0.00000 -0.00003 1.95870 A35 1.85360 0.00003 0.00034 -0.00011 0.00024 1.85384 A36 2.10660 0.00002 0.00067 0.00036 0.00102 2.10762 A37 0.33213 -0.00000 0.00003 -0.00002 0.00002 0.33215 A38 1.91728 0.00000 0.00012 0.00003 0.00015 1.91743 A39 1.97828 0.00000 0.00007 0.00003 0.00010 1.97838 A40 1.94036 0.00001 0.00015 0.00006 0.00021 1.94057 A41 1.99249 0.00000 -0.00012 0.00004 -0.00008 1.99241 A42 2.00211 -0.00000 -0.00014 0.00003 -0.00011 2.00200 A43 1.95679 -0.00000 -0.00014 0.00001 -0.00013 1.95666 A44 1.94660 -0.00000 0.00007 -0.00004 0.00003 1.94663 A45 1.90393 -0.00000 -0.00006 0.00003 -0.00004 1.90390 A46 1.90051 0.00000 0.00005 -0.00000 0.00005 1.90056 A47 1.92699 0.00000 0.00000 -0.00001 -0.00001 1.92698 A48 1.91259 -0.00000 -0.00003 0.00002 -0.00001 1.91258 A49 1.87149 -0.00000 -0.00003 0.00001 -0.00002 1.87147 A50 1.90608 0.00000 -0.00008 0.00004 -0.00004 1.90604 A51 1.92927 -0.00000 0.00002 -0.00004 -0.00002 1.92925 A52 1.88924 -0.00000 -0.00003 0.00001 -0.00002 1.88922 A53 1.96642 0.00000 0.00003 0.00000 0.00003 1.96645 A54 1.87525 0.00000 0.00007 0.00000 0.00007 1.87531 A55 1.89529 -0.00000 0.00001 -0.00002 -0.00001 1.89527 A56 1.98668 -0.00000 -0.00013 0.00009 -0.00004 1.98664 A57 1.93964 0.00000 0.00003 -0.00002 0.00002 1.93966 A58 1.89088 0.00000 0.00002 0.00001 0.00004 1.89092 A59 1.86766 -0.00000 0.00003 -0.00002 0.00002 1.86767 A60 1.89516 -0.00000 0.00004 -0.00007 -0.00002 1.89513 A61 1.88076 -0.00000 0.00000 -0.00001 -0.00001 1.88075 A62 2.17961 0.00000 -0.00002 0.00001 -0.00001 2.17960 A63 1.95902 -0.00000 0.00000 -0.00000 -0.00000 1.95902 A64 2.14440 -0.00000 0.00002 -0.00000 0.00001 2.14441 A65 1.91329 -0.00000 0.00001 -0.00003 -0.00001 1.91328 A66 1.89030 -0.00000 0.00001 -0.00002 -0.00001 1.89029 A67 1.83569 0.00000 0.00000 -0.00001 -0.00001 1.83569 A68 2.19736 0.00001 0.00007 -0.00001 0.00006 2.19742 A69 1.95567 -0.00001 -0.00007 0.00000 -0.00007 1.95560 A70 2.13006 0.00000 0.00000 0.00000 0.00001 2.13006 A71 1.85824 -0.00001 0.00000 -0.00002 -0.00002 1.85822 A72 2.19348 0.00000 0.00030 0.00075 0.00105 2.19453 A73 1.84546 0.00002 0.00006 0.00004 0.00010 1.84556 A74 0.43146 -0.00003 -0.00023 0.00029 0.00006 0.43152 A75 2.81919 0.00000 -0.00003 0.00005 0.00001 2.81920 A76 2.69793 0.00003 0.00028 -0.00032 -0.00004 2.69789 D1 3.09614 0.00000 -0.00065 0.00024 -0.00041 3.09573 D2 -1.06215 -0.00000 -0.00060 0.00020 -0.00040 -1.06254 D3 0.98494 0.00000 -0.00062 0.00021 -0.00040 0.98453 D4 -1.07339 0.00000 -0.00061 0.00023 -0.00039 -1.07378 D5 1.05151 -0.00000 -0.00056 0.00019 -0.00037 1.05114 D6 3.09859 0.00000 -0.00058 0.00020 -0.00038 3.09821 D7 0.96710 -0.00000 -0.00060 0.00022 -0.00038 0.96672 D8 3.09200 -0.00000 -0.00054 0.00018 -0.00036 3.09164 D9 -1.14410 0.00000 -0.00056 0.00019 -0.00037 -1.14447 D10 3.13821 0.00000 -0.00003 0.00002 -0.00001 3.13820 D11 -1.02314 0.00000 -0.00008 -0.00002 -0.00011 -1.02324 D12 0.98498 -0.00000 -0.00011 -0.00004 -0.00016 0.98482 D13 1.01162 0.00000 -0.00005 0.00003 -0.00001 1.01161 D14 3.13346 0.00000 -0.00011 -0.00001 -0.00011 3.13335 D15 -1.14161 -0.00000 -0.00013 -0.00003 -0.00016 -1.14177 D16 -1.00959 0.00000 -0.00008 0.00004 -0.00004 -1.00963 D17 1.11225 0.00000 -0.00014 -0.00000 -0.00014 1.11211 D18 3.12037 -0.00000 -0.00017 -0.00002 -0.00019 3.12018 D19 2.99276 -0.00000 0.00025 -0.00021 0.00004 2.99280 D20 -1.11398 0.00000 0.00030 -0.00015 0.00015 -1.11383 D21 0.95819 -0.00000 0.00022 -0.00019 0.00003 0.95822 D22 0.85215 -0.00000 0.00018 -0.00018 -0.00001 0.85215 D23 3.02860 0.00000 0.00023 -0.00012 0.00011 3.02870 D24 -1.18242 -0.00000 0.00015 -0.00016 -0.00001 -1.18243 D25 -1.16050 -0.00000 0.00021 -0.00019 0.00002 -1.16048 D26 1.01594 0.00000 0.00026 -0.00013 0.00013 1.01607 D27 3.08811 -0.00000 0.00018 -0.00017 0.00001 3.08812 D28 -2.88969 -0.00000 0.00073 0.00049 0.00122 -2.88847 D29 1.29153 -0.00000 0.00080 0.00050 0.00130 1.29283 D30 -0.77254 -0.00000 0.00079 0.00050 0.00130 -0.77125 D31 1.85767 -0.00000 0.00065 0.00015 0.00080 1.85847 D32 -1.26502 0.00000 0.00056 0.00025 0.00081 -1.26421 D33 -0.30083 -0.00000 0.00062 0.00011 0.00073 -0.30009 D34 2.85967 0.00000 0.00053 0.00021 0.00074 2.86041 D35 -2.38405 -0.00000 0.00070 0.00013 0.00083 -2.38322 D36 0.77645 0.00000 0.00061 0.00023 0.00084 0.77729 D37 2.99941 -0.00000 0.00105 -0.00015 0.00090 3.00032 D38 -1.29520 -0.00000 0.00100 -0.00016 0.00084 -1.29436 D39 -1.13934 0.00000 0.00113 -0.00009 0.00104 -1.13830 D40 0.84923 0.00000 0.00107 -0.00009 0.00098 0.85021 D41 0.93248 0.00000 0.00108 -0.00010 0.00097 0.93345 D42 2.92104 0.00000 0.00102 -0.00011 0.00091 2.92195 D43 3.01700 -0.00000 -0.00008 -0.00013 -0.00021 3.01679 D44 -0.12803 -0.00000 -0.00017 -0.00005 -0.00022 -0.12825 D45 3.10714 -0.00000 -0.00061 0.00001 -0.00060 3.10653 D46 -2.94043 -0.00000 -0.00088 -0.00061 -0.00149 -2.94192 D47 -0.01614 0.00000 -0.00070 0.00010 -0.00059 -0.01673 D48 0.21949 0.00000 -0.00097 -0.00051 -0.00149 0.21800 D49 0.14978 0.00000 0.00010 0.00009 0.00019 0.14997 D50 2.33211 0.00001 0.00044 0.00022 0.00066 2.33277 D51 -2.98888 -0.00000 0.00017 0.00003 0.00020 -2.98868 D52 -0.80655 0.00001 0.00051 0.00016 0.00067 -0.80588 D53 2.53682 -0.00001 -0.00054 -0.00013 -0.00067 2.53615 D54 0.24429 0.00000 -0.00007 -0.00021 -0.00028 0.24401 D55 -0.60799 -0.00001 -0.00061 -0.00007 -0.00068 -0.60868 D56 -2.90052 0.00000 -0.00015 -0.00015 -0.00030 -2.90081 D57 2.51362 0.00001 0.00091 0.00214 0.00305 2.51667 D58 0.03521 -0.00000 -0.00039 0.00002 -0.00038 0.03484 D59 -0.99816 0.00001 0.00385 0.00237 0.00622 -0.99194 D60 -0.24008 0.00000 0.00255 0.00003 0.00257 -0.23750 D61 -3.04539 -0.00000 -0.00029 -0.00006 -0.00035 -3.04574 D62 1.06492 -0.00000 -0.00028 -0.00007 -0.00034 1.06457 D63 -1.00882 0.00000 -0.00028 -0.00003 -0.00030 -1.00912 D64 -0.91221 -0.00000 -0.00028 -0.00008 -0.00037 -0.91257 D65 -3.08508 -0.00000 -0.00027 -0.00009 -0.00036 -3.08544 D66 1.12437 0.00000 -0.00027 -0.00005 -0.00032 1.12404 D67 1.12499 -0.00000 -0.00033 -0.00006 -0.00039 1.12460 D68 -1.04788 -0.00000 -0.00032 -0.00007 -0.00038 -1.04827 D69 -3.12162 0.00000 -0.00032 -0.00003 -0.00034 -3.12196 D70 -3.07141 -0.00000 -0.00009 0.00007 -0.00002 -3.07143 D71 1.10167 -0.00000 -0.00006 0.00003 -0.00003 1.10164 D72 -0.96142 -0.00000 -0.00010 0.00005 -0.00005 -0.96147 D73 1.09192 0.00000 -0.00005 0.00007 0.00001 1.09193 D74 -1.01819 0.00000 -0.00003 0.00003 0.00000 -1.01818 D75 -3.08128 -0.00000 -0.00007 0.00005 -0.00002 -3.08129 D76 -0.96566 0.00000 0.00001 0.00005 0.00005 -0.96560 D77 -3.07576 0.00000 0.00003 0.00001 0.00004 -3.07572 D78 1.14433 0.00000 -0.00001 0.00003 0.00003 1.14436 D79 -1.86833 0.00000 0.00065 -0.00018 0.00048 -1.86785 D80 1.25429 0.00000 0.00063 -0.00019 0.00044 1.25473 D81 0.28263 -0.00000 0.00063 -0.00020 0.00044 0.28307 D82 -2.87794 -0.00000 0.00061 -0.00021 0.00040 -2.87753 D83 2.36942 0.00000 0.00070 -0.00022 0.00048 2.36991 D84 -0.79115 -0.00000 0.00068 -0.00023 0.00045 -0.79069 D85 -2.94582 -0.00000 -0.00056 -0.00021 -0.00077 -2.94659 D86 1.34332 0.00000 -0.00058 -0.00017 -0.00075 1.34257 D87 1.19939 -0.00000 -0.00048 -0.00024 -0.00072 1.19867 D88 -0.79466 -0.00000 -0.00050 -0.00020 -0.00070 -0.79536 D89 -0.87576 -0.00000 -0.00059 -0.00023 -0.00081 -0.87657 D90 -2.86980 -0.00000 -0.00060 -0.00019 -0.00080 -2.87060 D91 -2.25681 -0.00000 -0.00001 -0.00023 -0.00024 -2.25706 D92 0.89958 -0.00000 -0.00008 -0.00015 -0.00023 0.89935 D93 -0.10693 0.00000 -0.00003 -0.00020 -0.00023 -0.10716 D94 3.04946 0.00000 -0.00010 -0.00012 -0.00022 3.04924 D95 1.91878 -0.00000 0.00001 -0.00026 -0.00025 1.91853 D96 -1.20802 -0.00000 -0.00006 -0.00018 -0.00023 -1.20825 D97 -3.10809 0.00000 0.00004 0.00002 0.00006 -3.10803 D98 0.01497 -0.00000 0.00002 0.00001 0.00003 0.01500 D99 2.84566 0.00000 -0.00028 0.00020 -0.00007 2.84560 D100 3.13136 -0.00002 -0.00103 -0.00027 -0.00132 3.13004 D101 -0.28179 0.00000 -0.00035 0.00028 -0.00005 -0.28184 D102 0.00390 -0.00002 -0.00110 -0.00019 -0.00130 0.00260 D103 0.45074 -0.00001 0.00091 -0.00193 -0.00103 0.44971 D104 -0.25506 0.00001 0.00274 -0.00001 0.00273 -0.25233 D105 -2.54204 -0.00001 -0.00175 -0.00184 -0.00358 -2.54562 D106 0.02027 0.00000 -0.00020 -0.00002 -0.00022 0.02005 Item Value Threshold Converged? Maximum Force 0.000062 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.009034 0.010000 YES RMS Displacement 0.002706 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,3) 1.532 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5464 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,26) 1.1006 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4526 -DE/DX = 0.0 ! ! R9 R(3,27) 1.1044 -DE/DX = 0.0 ! ! R10 R(3,28) 1.1088 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5303 -DE/DX = 0.0 ! ! R12 R(4,7) 1.4587 -DE/DX = 0.0 ! ! R13 R(4,29) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,8) 1.2799 -DE/DX = 0.0 ! ! R15 R(6,9) 1.2125 -DE/DX = 0.0 ! ! R16 R(6,10) 1.3567 -DE/DX = 0.0 ! ! R17 R(7,30) 1.0191 -DE/DX = 0.0 ! ! R18 R(7,31) 1.0205 -DE/DX = 0.0 ! ! R19 R(8,11) 1.4018 -DE/DX = 0.0 ! ! R20 R(8,12) 1.3967 -DE/DX = 0.0 ! ! R21 R(10,32) 0.9762 -DE/DX = 0.0 ! ! R22 R(10,45) 8.9679 -DE/DX = 0.0 ! ! R23 R(11,33) 1.0145 -DE/DX = 0.0 ! ! R24 R(11,34) 1.0159 -DE/DX = 0.0 ! ! R25 R(12,35) 1.0137 -DE/DX = 0.0 ! ! R26 R(12,36) 1.0117 -DE/DX = 0.0 ! ! R27 R(13,14) 1.5462 -DE/DX = 0.0 ! ! R28 R(13,15) 1.5364 -DE/DX = 0.0 ! ! R29 R(13,37) 1.0955 -DE/DX = 0.0 ! ! R30 R(13,38) 1.0963 -DE/DX = 0.0 ! ! R31 R(14,16) 1.531 -DE/DX = 0.0 ! ! R32 R(14,17) 1.4581 -DE/DX = 0.0 ! ! R33 R(14,39) 1.097 -DE/DX = 0.0 ! ! R34 R(15,18) 1.5113 -DE/DX = 0.0 ! ! R35 R(15,40) 1.0937 -DE/DX = 0.0 ! ! R36 R(15,41) 1.0964 -DE/DX = 0.0 ! ! R37 R(16,19) 1.2117 -DE/DX = 0.0 ! ! R38 R(16,20) 1.3545 -DE/DX = 0.0001 ! ! R39 R(17,42) 1.0187 -DE/DX = 0.0 ! ! R40 R(17,43) 1.0205 -DE/DX = 0.0 ! ! R41 R(18,21) 1.211 -DE/DX = 0.0 ! ! R42 R(18,22) 1.3604 -DE/DX = 0.0 ! ! R43 R(20,44) 0.9763 -DE/DX = 0.0 ! ! R44 R(22,32) 8.9273 -DE/DX = 0.0 ! ! R45 R(22,45) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.7583 -DE/DX = 0.0 ! ! A2 A(2,1,23) 109.7988 -DE/DX = 0.0 ! ! A3 A(2,1,24) 109.8171 -DE/DX = 0.0 ! ! A4 A(3,1,23) 108.4922 -DE/DX = 0.0 ! ! A5 A(3,1,24) 109.1706 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.6073 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.9641 -DE/DX = 0.0 ! ! A8 A(1,2,25) 110.2424 -DE/DX = 0.0 ! ! A9 A(1,2,26) 110.0389 -DE/DX = 0.0 ! ! A10 A(4,2,25) 108.6367 -DE/DX = 0.0 ! ! A11 A(4,2,26) 108.1402 -DE/DX = 0.0 ! ! A12 A(25,2,26) 106.5926 -DE/DX = 0.0 ! ! A13 A(1,3,5) 110.1956 -DE/DX = 0.0 ! ! A14 A(1,3,27) 108.8152 -DE/DX = 0.0 ! ! A15 A(1,3,28) 108.7148 -DE/DX = 0.0 ! ! A16 A(5,3,27) 110.7194 -DE/DX = 0.0 ! ! A17 A(5,3,28) 112.2208 -DE/DX = 0.0 ! ! A18 A(27,3,28) 106.0336 -DE/DX = 0.0 ! ! A19 A(2,4,6) 109.3806 -DE/DX = 0.0 ! ! A20 A(2,4,7) 110.8251 -DE/DX = 0.0 ! ! A21 A(2,4,29) 108.0066 -DE/DX = 0.0 ! ! A22 A(6,4,7) 112.5801 -DE/DX = 0.0 ! ! A23 A(6,4,29) 107.3815 -DE/DX = 0.0 ! ! A24 A(7,4,29) 108.5014 -DE/DX = 0.0 ! ! A25 A(3,5,8) 119.2403 -DE/DX = 0.0 ! ! A26 A(4,6,9) 125.1574 -DE/DX = 0.0 ! ! A27 A(4,6,10) 112.3758 -DE/DX = 0.0 ! ! A28 A(9,6,10) 122.4577 -DE/DX = 0.0 ! ! A29 A(4,7,30) 109.4487 -DE/DX = 0.0 ! ! A30 A(4,7,31) 108.2469 -DE/DX = 0.0 ! ! A31 A(30,7,31) 105.0157 -DE/DX = 0.0 ! ! A32 A(5,8,11) 119.9955 -DE/DX = 0.0 ! ! A33 A(5,8,12) 127.7771 -DE/DX = 0.0 ! ! A34 A(11,8,12) 112.2271 -DE/DX = 0.0 ! ! A35 A(6,10,32) 106.2033 -DE/DX = 0.0 ! ! A36 A(6,10,45) 120.6996 -DE/DX = 0.0 ! ! A37 A(32,10,45) 19.0298 -DE/DX = 0.0 ! ! A38 A(8,11,33) 109.8521 -DE/DX = 0.0 ! ! A39 A(8,11,34) 113.3472 -DE/DX = 0.0 ! ! A40 A(33,11,34) 111.1744 -DE/DX = 0.0 ! ! A41 A(8,12,35) 114.161 -DE/DX = 0.0 ! ! A42 A(8,12,36) 114.7125 -DE/DX = 0.0 ! ! A43 A(35,12,36) 112.1161 -DE/DX = 0.0 ! ! A44 A(14,13,15) 111.5322 -DE/DX = 0.0 ! ! A45 A(14,13,37) 109.0874 -DE/DX = 0.0 ! ! A46 A(14,13,38) 108.8914 -DE/DX = 0.0 ! ! A47 A(15,13,37) 110.4082 -DE/DX = 0.0 ! ! A48 A(15,13,38) 109.5831 -DE/DX = 0.0 ! ! A49 A(37,13,38) 107.2286 -DE/DX = 0.0 ! ! A50 A(13,14,16) 109.2103 -DE/DX = 0.0 ! ! A51 A(13,14,17) 110.5391 -DE/DX = 0.0 ! ! A52 A(13,14,39) 108.2454 -DE/DX = 0.0 ! ! A53 A(16,14,17) 112.6675 -DE/DX = 0.0 ! ! A54 A(16,14,39) 107.4437 -DE/DX = 0.0 ! ! A55 A(17,14,39) 108.592 -DE/DX = 0.0 ! ! A56 A(13,15,18) 113.8281 -DE/DX = 0.0 ! ! A57 A(13,15,40) 111.1334 -DE/DX = 0.0 ! ! A58 A(13,15,41) 108.3397 -DE/DX = 0.0 ! ! A59 A(18,15,40) 107.0088 -DE/DX = 0.0 ! ! A60 A(18,15,41) 108.5845 -DE/DX = 0.0 ! ! A61 A(40,15,41) 107.7596 -DE/DX = 0.0 ! ! A62 A(14,16,19) 124.8823 -DE/DX = 0.0 ! ! A63 A(14,16,20) 112.2434 -DE/DX = 0.0 ! ! A64 A(19,16,20) 122.865 -DE/DX = 0.0 ! ! A65 A(14,17,42) 109.6235 -DE/DX = 0.0 ! ! A66 A(14,17,43) 108.3062 -DE/DX = 0.0 ! ! A67 A(42,17,43) 105.1774 -DE/DX = 0.0 ! ! A68 A(15,18,21) 125.8996 -DE/DX = 0.0 ! ! A69 A(15,18,22) 112.0516 -DE/DX = 0.0 ! ! A70 A(21,18,22) 122.0432 -DE/DX = 0.0 ! ! A71 A(16,20,44) 106.4694 -DE/DX = 0.0 ! ! A72 A(18,22,32) 125.6771 -DE/DX = 0.0 ! ! A73 A(18,22,45) 105.737 -DE/DX = 0.0 ! ! A74 A(32,22,45) 24.7206 -DE/DX = 0.0 ! ! A75 A(10,32,22) 161.5276 -DE/DX = 0.0 ! ! A76 A(10,45,22) 154.5801 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 177.3957 -DE/DX = 0.0 ! ! D2 D(3,1,2,25) -60.8565 -DE/DX = 0.0 ! ! D3 D(3,1,2,26) 56.4327 -DE/DX = 0.0 ! ! D4 D(23,1,2,4) -61.5009 -DE/DX = 0.0 ! ! D5 D(23,1,2,25) 60.2469 -DE/DX = 0.0 ! ! D6 D(23,1,2,26) 177.536 -DE/DX = 0.0 ! ! D7 D(24,1,2,4) 55.4108 -DE/DX = 0.0 ! ! D8 D(24,1,2,25) 177.1586 -DE/DX = 0.0 ! ! D9 D(24,1,2,26) -65.5523 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 179.8059 -DE/DX = 0.0 ! ! D11 D(2,1,3,27) -58.6214 -DE/DX = 0.0 ! ! D12 D(2,1,3,28) 56.435 -DE/DX = 0.0 ! ! D13 D(23,1,3,5) 57.9615 -DE/DX = 0.0 ! ! D14 D(23,1,3,27) 179.5342 -DE/DX = 0.0 ! ! D15 D(23,1,3,28) -65.4094 -DE/DX = 0.0 ! ! D16 D(24,1,3,5) -57.8453 -DE/DX = 0.0 ! ! D17 D(24,1,3,27) 63.7274 -DE/DX = 0.0 ! ! D18 D(24,1,3,28) 178.7838 -DE/DX = 0.0 ! ! D19 D(1,2,4,6) 171.4727 -DE/DX = 0.0 ! ! D20 D(1,2,4,7) -63.8263 -DE/DX = 0.0 ! ! D21 D(1,2,4,29) 54.9002 -DE/DX = 0.0 ! ! D22 D(25,2,4,6) 48.8248 -DE/DX = 0.0 ! ! D23 D(25,2,4,7) 173.5258 -DE/DX = 0.0 ! ! D24 D(25,2,4,29) -67.7476 -DE/DX = 0.0 ! ! D25 D(26,2,4,6) -66.4919 -DE/DX = 0.0 ! ! D26 D(26,2,4,7) 58.2091 -DE/DX = 0.0 ! ! D27 D(26,2,4,29) 176.9356 -DE/DX = 0.0 ! ! D28 D(1,3,5,8) -165.5669 -DE/DX = 0.0 ! ! D29 D(27,3,5,8) 73.9992 -DE/DX = 0.0 ! ! D30 D(28,3,5,8) -44.2634 -DE/DX = 0.0 ! ! D31 D(2,4,6,9) 106.4365 -DE/DX = 0.0 ! ! D32 D(2,4,6,10) -72.4802 -DE/DX = 0.0 ! ! D33 D(7,4,6,9) -17.2361 -DE/DX = 0.0 ! ! D34 D(7,4,6,10) 163.8472 -DE/DX = 0.0 ! ! D35 D(29,4,6,9) -136.5958 -DE/DX = 0.0 ! ! D36 D(29,4,6,10) 44.4876 -DE/DX = 0.0 ! ! D37 D(2,4,7,30) 171.8538 -DE/DX = 0.0 ! ! D38 D(2,4,7,31) -74.2096 -DE/DX = 0.0 ! ! D39 D(6,4,7,30) -65.2794 -DE/DX = 0.0 ! ! D40 D(6,4,7,31) 48.6572 -DE/DX = 0.0 ! ! D41 D(29,4,7,30) 53.4269 -DE/DX = 0.0 ! ! D42 D(29,4,7,31) 167.3635 -DE/DX = 0.0 ! ! D43 D(3,5,8,11) 172.8614 -DE/DX = 0.0 ! ! D44 D(3,5,8,12) -7.3357 -DE/DX = 0.0 ! ! D45 D(4,6,10,32) 178.0258 -DE/DX = 0.0 ! ! D46 D(4,6,10,45) -168.474 -DE/DX = 0.0 ! ! D47 D(9,6,10,32) -0.9246 -DE/DX = 0.0 ! ! D48 D(9,6,10,45) 12.5756 -DE/DX = 0.0 ! ! D49 D(5,8,11,33) 8.5816 -DE/DX = 0.0 ! ! D50 D(5,8,11,34) 133.6199 -DE/DX = 0.0 ! ! D51 D(12,8,11,33) -171.2501 -DE/DX = 0.0 ! ! D52 D(12,8,11,34) -46.2117 -DE/DX = 0.0 ! ! D53 D(5,8,12,35) 145.349 -DE/DX = 0.0 ! ! D54 D(5,8,12,36) 13.997 -DE/DX = 0.0 ! ! D55 D(11,8,12,35) -34.8354 -DE/DX = 0.0 ! ! D56 D(11,8,12,36) -166.1874 -DE/DX = 0.0 ! ! D57 D(6,10,32,22) 144.0199 -DE/DX = 0.0 ! ! D58 D(45,10,32,22) 2.0176 -DE/DX = 0.0 ! ! D59 D(6,10,45,22) -57.1902 -DE/DX = 0.0 ! ! D60 D(32,10,45,22) -13.7553 -DE/DX = 0.0 ! ! D61 D(15,13,14,16) -174.488 -DE/DX = 0.0 ! ! D62 D(15,13,14,17) 61.0153 -DE/DX = 0.0 ! ! D63 D(15,13,14,39) -57.8011 -DE/DX = 0.0 ! ! D64 D(37,13,14,16) -52.2656 -DE/DX = 0.0 ! ! D65 D(37,13,14,17) -176.7622 -DE/DX = 0.0 ! ! D66 D(37,13,14,39) 64.4214 -DE/DX = 0.0 ! ! D67 D(38,13,14,16) 64.4573 -DE/DX = 0.0 ! ! D68 D(38,13,14,17) -60.0393 -DE/DX = 0.0 ! ! D69 D(38,13,14,39) -178.8557 -DE/DX = 0.0 ! ! D70 D(14,13,15,18) -175.9787 -DE/DX = 0.0 ! ! D71 D(14,13,15,40) 63.1211 -DE/DX = 0.0 ! ! D72 D(14,13,15,41) -55.0853 -DE/DX = 0.0 ! ! D73 D(37,13,15,18) 62.5624 -DE/DX = 0.0 ! ! D74 D(37,13,15,40) -58.3378 -DE/DX = 0.0 ! ! D75 D(37,13,15,41) -176.5442 -DE/DX = 0.0 ! ! D76 D(38,13,15,18) -55.3281 -DE/DX = 0.0 ! ! D77 D(38,13,15,40) -176.2283 -DE/DX = 0.0 ! ! D78 D(38,13,15,41) 65.5653 -DE/DX = 0.0 ! ! D79 D(13,14,16,19) -107.0472 -DE/DX = 0.0 ! ! D80 D(13,14,16,20) 71.8655 -DE/DX = 0.0 ! ! D81 D(17,14,16,19) 16.1936 -DE/DX = 0.0 ! ! D82 D(17,14,16,20) -164.8937 -DE/DX = 0.0 ! ! D83 D(39,14,16,19) 135.758 -DE/DX = 0.0 ! ! D84 D(39,14,16,20) -45.3293 -DE/DX = 0.0 ! ! D85 D(13,14,17,42) -168.7828 -DE/DX = 0.0 ! ! D86 D(13,14,17,43) 76.9666 -DE/DX = 0.0 ! ! D87 D(16,14,17,42) 68.7198 -DE/DX = 0.0 ! ! D88 D(16,14,17,43) -45.5307 -DE/DX = 0.0 ! ! D89 D(39,14,17,42) -50.1771 -DE/DX = 0.0 ! ! D90 D(39,14,17,43) -164.4277 -DE/DX = 0.0 ! ! D91 D(13,15,18,21) -129.3057 -DE/DX = 0.0 ! ! D92 D(13,15,18,22) 51.542 -DE/DX = 0.0 ! ! D93 D(40,15,18,21) -6.1264 -DE/DX = 0.0 ! ! D94 D(40,15,18,22) 174.7213 -DE/DX = 0.0 ! ! D95 D(41,15,18,21) 109.9379 -DE/DX = 0.0 ! ! D96 D(41,15,18,22) -69.2144 -DE/DX = 0.0 ! ! D97 D(14,16,20,44) -178.0805 -DE/DX = 0.0 ! ! D98 D(19,16,20,44) 0.8576 -DE/DX = 0.0 ! ! D99 D(15,18,22,32) 163.0445 -DE/DX = 0.0 ! ! D100 D(15,18,22,45) 179.4135 -DE/DX = 0.0 ! ! D101 D(21,18,22,32) -16.1454 -DE/DX = 0.0 ! ! D102 D(21,18,22,45) 0.2236 -DE/DX = 0.0 ! ! D103 D(18,22,32,10) 25.8256 -DE/DX = 0.0 ! ! D104 D(45,22,32,10) -14.6137 -DE/DX = 0.0 ! ! D105 D(18,22,45,10) -145.648 -DE/DX = 0.0 ! ! D106 D(32,22,45,10) 1.1616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531306 0.000000 3 C 1.532034 2.550903 0.000000 4 C 2.565954 1.546420 3.934524 0.000000 5 N 2.448173 3.820690 1.452555 5.013771 0.000000 6 C 3.889595 2.510728 5.058981 1.530280 6.296736 7 N 3.039659 2.474468 4.424058 1.458662 5.304369 8 C 3.635899 4.886941 2.358910 6.185861 1.279932 9 O 4.778948 3.383120 5.891103 2.438978 7.154232 10 O 4.354952 3.025454 5.387328 2.400663 6.636158 11 N 4.738849 6.113820 3.656680 7.296574 2.323153 12 N 4.347449 5.300135 2.853758 6.753755 2.403961 13 C 17.018907 15.572421 17.818173 14.882244 19.175321 14 C 18.420285 16.959271 19.176513 16.309562 20.550086 15 C 16.365896 14.948380 17.093756 14.355408 18.436245 16 C 19.171465 17.697950 19.993605 16.961513 21.370360 17 N 18.399597 16.920678 19.059610 16.382064 20.458184 18 C 14.975271 13.578878 15.738637 12.958562 17.061269 19 O 19.457095 17.961403 20.264993 17.235208 21.661369 20 O 19.602094 18.156315 20.493588 17.338732 21.840796 21 O 14.674916 13.335830 15.444506 12.719206 16.722339 22 O 14.156009 12.717942 14.942214 12.070389 16.294363 23 H 1.098423 2.165847 2.149688 2.823965 2.666512 24 H 1.094054 2.162819 2.155204 2.775003 2.674348 25 H 2.170702 1.097373 2.812020 2.163390 4.142072 26 H 2.170519 1.100579 2.775798 2.159276 4.119747 27 H 2.158265 2.775401 1.104368 4.201750 2.112965 28 H 2.160275 2.758340 1.108840 4.217503 2.134869 29 H 2.747759 2.155002 4.195273 1.097124 5.094605 30 H 3.908859 3.357758 5.358585 2.038681 6.163839 31 H 3.537732 2.772299 4.726186 2.025196 5.708360 32 H 5.254217 3.848647 6.216629 3.228648 7.516360 33 H 4.653793 6.130430 3.844748 7.154515 2.396079 34 H 5.529976 6.858568 4.339432 8.094859 3.082110 35 H 5.174166 6.123529 3.729827 7.565385 3.186776 36 H 4.006145 4.708362 2.507867 6.220011 2.615916 37 H 17.174424 15.751738 18.046708 14.974468 19.376936 38 H 16.431838 14.961007 17.238500 14.260783 18.613887 39 H 19.022753 17.585722 19.771597 16.945536 21.126548 40 H 17.006695 15.622751 17.727906 15.037469 19.044099 41 H 16.385420 14.952342 17.031058 14.455453 18.395339 42 H 19.363118 17.883890 19.996726 17.369521 21.398303 43 H 18.149172 16.650281 18.814431 16.102702 20.228552 44 H 20.098697 18.647361 21.021643 17.787571 22.370364 45 H 13.284891 11.864691 14.098806 11.194938 15.434119 6 7 8 9 10 6 C 0.000000 7 N 2.486693 0.000000 8 C 7.383750 6.547693 0.000000 9 O 1.212466 2.832363 8.244246 0.000000 10 O 1.356728 3.664649 7.618132 2.253094 0.000000 11 N 8.581766 7.560470 1.401752 9.469655 8.814757 12 N 7.754330 7.260364 1.396653 8.570772 7.883407 13 C 13.393574 15.643273 19.966500 12.951011 12.711218 14 C 14.808747 17.062202 21.315014 14.334429 14.141821 15 C 12.890886 15.233780 19.166210 12.563137 12.088689 16 C 15.456158 17.609812 22.189487 14.897769 14.888291 17 N 14.869063 17.158034 21.168605 14.375516 14.211081 18 C 11.514926 13.860702 17.811837 11.242015 10.679452 19 O 15.717866 17.819609 22.486685 15.081715 15.233040 20 O 15.859115 17.971419 22.694879 15.332166 15.277434 21 O 11.332474 13.689371 17.457155 11.180556 10.400868 22 O 10.589423 12.899226 17.082094 10.215711 9.858017 23 H 4.164674 3.448048 3.803515 5.201174 4.409024 24 H 4.223124 2.681356 3.938933 4.949754 4.946082 25 H 2.640505 3.404821 5.039226 3.629886 2.642115 26 H 2.778197 2.692032 5.103015 3.302220 3.496434 27 H 5.193171 4.524365 2.787781 5.838168 5.671190 28 H 5.121264 5.007945 2.625748 6.028593 5.180555 29 H 2.132728 2.084955 6.267869 3.181374 2.536590 30 H 2.734094 1.019116 7.426669 2.933436 3.871727 31 H 2.592994 1.020544 6.900290 2.540960 3.911170 32 H 1.879588 4.350909 8.465034 2.281499 0.976205 33 H 8.535283 7.278464 1.989966 9.417129 8.851155 34 H 9.356833 8.295608 2.031146 10.187192 9.632724 35 H 8.536791 8.151174 2.033991 9.402686 8.550738 36 H 7.078858 6.846093 2.038554 7.872363 7.151918 37 H 13.508981 15.705355 20.208647 13.082018 12.832215 38 H 12.754279 14.963350 19.426077 12.238100 12.152824 39 H 15.462822 17.748066 21.871616 15.051995 14.728958 40 H 13.602424 15.961027 19.752781 13.343333 12.735248 41 H 12.980058 15.356976 19.078296 12.638616 12.181052 42 H 15.856528 18.150456 22.088637 15.361085 15.194003 43 H 14.578298 16.816531 20.957705 14.013689 14.000509 44 H 16.309599 18.354511 23.252859 15.731339 15.792201 45 H 9.730708 12.046966 16.236282 9.406458 8.967866 11 12 13 14 15 11 N 0.000000 12 N 2.323081 0.000000 13 C 21.236393 19.821889 0.000000 14 C 22.601110 21.119393 1.546190 0.000000 15 C 20.420957 18.971038 1.536431 2.548557 0.000000 16 C 23.480897 22.046807 2.508515 1.531044 3.883143 17 N 22.481759 20.884966 2.469599 1.458148 2.981446 18 C 19.048148 17.665220 2.553589 3.913479 1.511302 19 O 23.801032 22.327605 3.382095 2.435989 4.758369 20 O 23.956294 22.619032 3.013234 2.397669 4.365342 21 O 18.650931 17.336775 3.572369 4.880955 2.428338 22 O 18.348460 16.951741 2.888767 4.313935 2.382946 23 H 4.723292 4.644768 17.084989 18.517501 16.393433 24 H 4.889676 4.825177 17.573918 18.980723 16.996684 25 H 6.304206 5.254745 15.037623 16.416126 14.327669 26 H 6.398761 5.358351 15.607647 16.950693 15.026842 27 H 4.117510 2.986908 17.863455 19.184320 17.180059 28 H 3.952206 2.709494 17.347867 18.690953 16.548237 29 H 7.262472 6.946898 15.012371 16.475053 14.447136 30 H 8.371896 8.200104 15.383767 16.822838 15.038311 31 H 7.984735 7.490320 15.459696 16.839838 15.099596 32 H 9.696895 8.640835 11.778241 13.198238 11.175019 33 H 1.014497 3.192869 21.431815 22.824310 20.660194 34 H 1.015867 2.512741 21.986424 23.328711 21.169923 35 H 2.460304 1.013676 20.312032 21.600411 19.403294 36 H 3.219704 1.011724 18.890244 20.171786 18.036497 37 H 21.452174 20.134293 1.095518 2.167647 2.175926 38 H 20.716142 19.287673 1.096320 2.165709 2.166029 39 H 23.137377 21.671266 2.157852 1.097035 2.749766 40 H 20.980726 19.556994 2.183720 2.832661 1.093740 41 H 20.355993 18.807505 2.150092 2.726808 1.096430 42 H 23.405020 21.775445 3.351320 2.040044 3.833771 43 H 22.289037 20.678290 2.791106 2.025467 3.509229 44 H 24.518057 23.203488 3.840004 3.228762 5.264930 45 H 17.486871 16.142970 3.789559 5.255732 3.206496 16 17 18 19 20 16 C 0.000000 17 N 2.488176 0.000000 18 C 5.061821 4.351742 0.000000 19 O 1.211656 2.826854 5.882920 0.000000 20 O 1.354503 3.664585 5.412940 2.254776 0.000000 21 O 6.039901 5.394848 1.210988 6.951397 6.218854 22 O 5.250100 4.605438 1.360377 5.849722 5.736741 23 H 19.291811 18.560176 14.966864 19.640596 19.662123 24 H 19.663906 18.985005 15.608602 19.913417 20.077869 25 H 17.229884 16.352289 12.957490 17.535419 17.703381 26 H 17.663276 16.840044 13.708974 17.856773 18.186850 27 H 19.975413 19.005435 15.868016 20.183832 20.531794 28 H 19.574621 18.545318 15.202359 19.880182 20.091423 29 H 17.147835 16.620840 13.008611 17.490315 17.454693 30 H 17.310490 16.997684 13.656017 17.531730 17.608206 31 H 17.355188 16.878734 13.774109 17.499876 17.772384 32 H 13.941073 13.253894 9.783261 14.273294 14.354053 33 H 23.660474 22.759760 19.263097 23.983382 24.093744 34 H 24.212794 23.164360 19.818980 24.505252 24.723662 35 H 22.575406 21.354269 18.102322 22.887612 23.146880 36 H 21.107438 19.914871 16.748332 21.380272 21.701224 37 H 2.670108 3.405323 2.837816 3.672101 2.654432 38 H 2.767058 2.710543 2.770542 3.298705 3.461771 39 H 2.134143 2.085592 4.185557 3.176594 2.540002 40 H 4.196599 3.404598 2.108875 5.215969 4.468572 41 H 4.168739 2.576681 2.131291 4.866921 4.917893 42 H 2.765200 1.018738 5.269180 2.969948 3.898079 43 H 2.574452 1.020543 4.691745 2.506741 3.892486 44 H 1.880896 4.354742 6.248137 2.290314 0.976344 45 H 6.153824 5.577520 1.876871 6.758468 6.549472 21 22 23 24 25 21 O 0.000000 22 O 2.250601 0.000000 23 H 14.583596 14.218958 0.000000 24 H 15.345328 14.738805 1.757959 0.000000 25 H 12.670626 12.159967 2.506859 3.073001 0.000000 26 H 13.557192 12.779693 3.077816 2.538291 1.762180 27 H 15.653944 15.009823 3.059110 2.501096 3.145036 28 H 14.873627 14.464896 2.505636 3.064353 2.564873 29 H 12.675304 12.200354 2.557098 3.027090 2.519728 30 H 13.479741 12.694292 4.128034 3.527071 4.176246 31 H 13.689734 12.746748 4.164682 3.167396 3.695195 32 H 9.555973 8.927255 5.368171 5.826344 3.432897 33 H 18.859125 18.546676 4.558106 4.623911 6.451022 34 H 19.449197 19.102159 5.631646 5.621177 7.066704 35 H 17.731397 17.446486 5.329488 5.708624 5.966822 36 H 16.443337 16.028218 4.397668 4.631294 4.544697 37 H 3.631422 3.247233 17.191589 17.702695 15.245236 38 H 3.920042 2.554546 16.552571 16.948929 14.473078 39 H 4.954335 4.877723 19.071412 19.615855 17.003106 40 H 2.544459 3.285551 16.979348 17.667674 14.965024 41 H 3.057242 2.713618 16.464267 17.040362 14.305790 42 H 6.249422 5.606138 19.530609 19.957444 17.304200 43 H 5.831161 4.648921 18.361725 18.695439 16.128710 44 H 7.075750 6.447067 20.178619 20.532559 18.240218 45 H 2.269198 0.975712 13.316702 13.871939 11.304260 26 27 28 29 30 26 H 0.000000 27 H 2.544031 0.000000 28 H 3.063044 1.767939 0.000000 29 H 3.053999 4.710465 4.408912 0.000000 30 H 3.654568 5.524052 5.916895 2.328168 0.000000 31 H 2.574480 4.587836 5.314521 2.917399 1.618341 32 H 4.138997 6.408137 5.963767 3.454707 4.476969 33 H 6.478239 4.370238 4.335062 7.056919 8.019835 34 H 7.021118 4.594382 4.640326 8.141380 9.137870 35 H 6.252367 3.965927 3.419162 7.676263 9.069521 36 H 4.706567 2.543076 2.100877 6.485963 7.806477 37 H 15.841350 18.137707 17.605108 15.045722 15.381014 38 H 14.941393 17.234589 16.810276 14.451657 14.707790 39 H 17.625519 19.823583 19.249788 17.058092 17.505826 40 H 15.754764 17.863075 17.147483 15.068707 15.758884 41 H 14.972191 17.067953 16.457016 14.607716 15.228190 42 H 17.790068 19.930953 19.467641 17.615643 18.000534 43 H 16.514515 18.710397 18.341380 16.397806 16.657598 44 H 18.655729 21.038536 20.659621 17.922657 17.961337 45 H 11.971174 14.203110 13.626867 11.288539 11.834775 31 32 33 34 35 31 H 0.000000 32 H 4.438749 0.000000 33 H 7.764555 9.769288 0.000000 34 H 8.638823 10.489858 1.675024 0.000000 35 H 8.425820 9.300516 3.448797 2.525033 0.000000 36 H 7.018019 7.854762 4.001141 3.507645 1.680280 37 H 15.566821 11.921479 21.602441 22.233419 20.633282 38 H 14.727492 11.203076 20.902422 21.449221 19.817030 39 H 17.571710 13.802513 23.368451 23.879529 22.116056 40 H 15.877465 11.848885 21.225190 21.744918 19.949631 41 H 15.176712 11.255109 20.642412 21.068920 19.227508 42 H 17.860748 14.237110 23.700339 24.076562 22.231353 43 H 16.485326 13.031875 22.558023 22.953744 21.184413 44 H 18.131347 14.869132 24.632042 25.283482 23.759790 45 H 11.936006 8.051305 17.667218 18.257927 16.638618 36 37 38 39 40 36 H 0.000000 37 H 19.225106 0.000000 38 H 18.352300 1.764521 0.000000 39 H 20.728906 2.505793 3.059532 0.000000 40 H 18.632379 2.518788 3.080978 2.587460 0.000000 41 H 17.852412 3.064930 2.513592 3.018878 1.769181 42 H 20.799399 4.177038 3.679145 2.312285 4.059603 43 H 19.705054 3.726953 2.624123 2.913961 4.146233 44 H 22.290360 3.456651 4.106656 3.457919 5.428115 45 H 15.234156 3.994786 3.464778 5.771928 3.974532 41 42 43 44 45 41 H 0.000000 42 H 3.404395 0.000000 43 H 3.081292 1.619791 0.000000 44 H 5.791880 4.514826 4.419973 0.000000 45 H 3.564421 6.574917 5.612867 7.237216 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.000522 0.579155 -0.287053 2 6 0 6.542130 0.659932 0.172800 3 6 0 8.804835 -0.478208 0.475962 4 6 0 5.742388 1.769198 -0.549251 5 7 0 10.174640 -0.510749 -0.006214 6 6 0 4.260150 1.641840 -0.190769 7 7 0 6.283439 3.086830 -0.234919 8 6 0 10.922815 -1.502223 0.302721 9 8 0 3.655900 2.383155 0.554487 10 8 0 3.674420 0.573396 -0.787475 11 7 0 12.194735 -1.626536 -0.273190 12 7 0 10.640344 -2.543541 1.189572 13 6 0 -8.997619 -0.259996 -0.239804 14 6 0 -10.371337 -0.564547 0.401172 15 6 0 -8.224131 -1.549544 -0.555086 16 6 0 -11.151260 0.742611 0.565958 17 7 0 -10.201040 -1.279869 1.660342 18 6 0 -6.833042 -1.310534 -1.095254 19 8 0 -11.349174 1.303038 1.621829 20 8 0 -11.587881 1.232054 -0.619152 21 8 0 -6.365913 -1.804357 -2.097462 22 8 0 -6.116903 -0.465142 -0.305898 23 1 0 8.040110 0.340827 -1.358577 24 1 0 8.482282 1.553879 -0.165510 25 1 0 6.037927 -0.300513 0.006812 26 1 0 6.498211 0.855041 1.255056 27 1 0 8.775563 -0.238843 1.553680 28 1 0 8.298197 -1.458395 0.366068 29 1 0 5.833540 1.604193 -1.630060 30 1 0 5.832718 3.787558 -0.821799 31 1 0 6.010000 3.325302 0.718953 32 1 0 2.749700 0.559876 -0.474927 33 1 0 12.420561 -0.785988 -0.794426 34 1 0 12.922106 -1.846823 0.400893 35 1 0 11.030846 -3.438309 0.916740 36 1 0 9.667770 -2.618351 1.458065 37 1 0 -9.150236 0.326708 -1.152298 38 1 0 -8.413280 0.359501 0.450623 39 1 0 -10.938729 -1.201279 -0.288846 40 1 0 -8.754422 -2.156731 -1.294263 41 1 0 -8.144769 -2.138291 0.366455 42 1 0 -11.101915 -1.635274 1.976476 43 1 0 -9.913191 -0.609156 2.373640 44 1 0 -12.042121 2.073218 -0.420764 45 1 0 -5.241974 -0.384338 -0.730142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5092117 0.0206414 0.0202444 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20791 -19.19805 -19.19533 -19.15156 -19.14147 Alpha occ. eigenvalues -- -19.13709 -14.34559 -14.33303 -14.32752 -14.31401 Alpha occ. eigenvalues -- -14.28211 -10.32686 -10.31951 -10.31588 -10.27182 Alpha occ. eigenvalues -- -10.24073 -10.22648 -10.20365 -10.19957 -10.19860 Alpha occ. eigenvalues -- -10.18437 -10.16483 -1.11567 -1.10544 -1.10286 Alpha occ. eigenvalues -- -1.02622 -1.01559 -1.01182 -0.96627 -0.90381 Alpha occ. eigenvalues -- -0.88984 -0.86540 -0.85577 -0.79804 -0.77473 Alpha occ. eigenvalues -- -0.73237 -0.71883 -0.65842 -0.65681 -0.60173 Alpha occ. eigenvalues -- -0.59827 -0.59327 -0.57808 -0.57022 -0.52480 Alpha occ. eigenvalues -- -0.52435 -0.51684 -0.50806 -0.50680 -0.49201 Alpha occ. eigenvalues -- -0.48726 -0.48267 -0.48039 -0.46801 -0.45997 Alpha occ. eigenvalues -- -0.45787 -0.45640 -0.45178 -0.44246 -0.44058 Alpha occ. eigenvalues -- -0.43266 -0.42405 -0.41381 -0.40392 -0.40279 Alpha occ. eigenvalues -- -0.39435 -0.39351 -0.37549 -0.36987 -0.36291 Alpha occ. eigenvalues -- -0.36026 -0.35363 -0.34485 -0.33121 -0.32927 Alpha occ. eigenvalues -- -0.32416 -0.31668 -0.31609 -0.29009 -0.27764 Alpha occ. eigenvalues -- -0.27043 -0.26712 -0.25636 -0.24205 -0.23713 Alpha occ. eigenvalues -- -0.21729 Alpha virt. eigenvalues -- -0.00476 0.00868 0.01464 0.05286 0.06321 Alpha virt. eigenvalues -- 0.07113 0.07162 0.07314 0.08123 0.09004 Alpha virt. eigenvalues -- 0.10505 0.11396 0.12221 0.12889 0.13578 Alpha virt. eigenvalues -- 0.13693 0.14815 0.15341 0.15953 0.16055 Alpha virt. eigenvalues -- 0.16688 0.16814 0.17473 0.18721 0.19225 Alpha virt. eigenvalues -- 0.20242 0.20993 0.21503 0.21553 0.22293 Alpha virt. eigenvalues -- 0.22353 0.24076 0.24434 0.24699 0.25534 Alpha virt. eigenvalues -- 0.25824 0.26315 0.28703 0.29578 0.30238 Alpha virt. eigenvalues -- 0.33678 0.35169 0.36199 0.36791 0.37682 Alpha virt. eigenvalues -- 0.38303 0.43732 0.49994 0.51479 0.51964 Alpha virt. eigenvalues -- 0.53908 0.54134 0.54789 0.55063 0.56141 Alpha virt. eigenvalues -- 0.56234 0.56880 0.58334 0.58870 0.60187 Alpha virt. eigenvalues -- 0.61081 0.61530 0.62732 0.63020 0.63259 Alpha virt. eigenvalues -- 0.64212 0.65379 0.66064 0.66822 0.66995 Alpha virt. eigenvalues -- 0.67237 0.67946 0.68616 0.70015 0.70175 Alpha virt. eigenvalues -- 0.71528 0.72098 0.72497 0.73493 0.74022 Alpha virt. eigenvalues -- 0.74287 0.76007 0.76471 0.77032 0.78170 Alpha virt. eigenvalues -- 0.78244 0.78455 0.79478 0.81044 0.82350 Alpha virt. eigenvalues -- 0.82807 0.83430 0.84296 0.84642 0.84752 Alpha virt. eigenvalues -- 0.86083 0.86096 0.86785 0.86795 0.87256 Alpha virt. eigenvalues -- 0.88815 0.89197 0.90111 0.90165 0.90879 Alpha virt. eigenvalues -- 0.91198 0.91733 0.91810 0.92282 0.92843 Alpha virt. eigenvalues -- 0.93135 0.93392 0.94269 0.95342 0.95482 Alpha virt. eigenvalues -- 0.95993 0.96673 0.97271 0.97525 0.97939 Alpha virt. eigenvalues -- 0.98780 0.98932 1.00168 1.01675 1.04001 Alpha virt. eigenvalues -- 1.04344 1.05169 1.06145 1.06836 1.07082 Alpha virt. eigenvalues -- 1.09174 1.09833 1.10521 1.11608 1.13300 Alpha virt. eigenvalues -- 1.14718 1.16302 1.16894 1.18555 1.23476 Alpha virt. eigenvalues -- 1.25765 1.26978 1.29540 1.33502 1.35714 Alpha virt. eigenvalues -- 1.37134 1.37219 1.38134 1.38432 1.39885 Alpha virt. eigenvalues -- 1.39945 1.41641 1.42594 1.44419 1.45052 Alpha virt. eigenvalues -- 1.47989 1.48291 1.51321 1.51424 1.52259 Alpha virt. eigenvalues -- 1.53812 1.58059 1.59637 1.63939 1.63989 Alpha virt. eigenvalues -- 1.65789 1.66748 1.67540 1.68597 1.70307 Alpha virt. eigenvalues -- 1.71087 1.72141 1.72672 1.74864 1.75121 Alpha virt. eigenvalues -- 1.77385 1.78347 1.78836 1.79688 1.80003 Alpha virt. eigenvalues -- 1.80668 1.80836 1.81102 1.81718 1.83352 Alpha virt. eigenvalues -- 1.83387 1.83902 1.85404 1.85960 1.86467 Alpha virt. eigenvalues -- 1.88782 1.90758 1.93176 1.93824 1.94389 Alpha virt. eigenvalues -- 1.94541 1.96203 1.96439 1.97289 1.98895 Alpha virt. eigenvalues -- 1.99491 2.00224 2.00405 2.00857 2.02638 Alpha virt. eigenvalues -- 2.04518 2.08030 2.08512 2.09837 2.10335 Alpha virt. eigenvalues -- 2.11081 2.13760 2.17086 2.17962 2.18227 Alpha virt. eigenvalues -- 2.18942 2.19545 2.20717 2.24980 2.25688 Alpha virt. eigenvalues -- 2.27651 2.30530 2.30741 2.34922 2.35073 Alpha virt. eigenvalues -- 2.36360 2.37815 2.38103 2.38592 2.40858 Alpha virt. eigenvalues -- 2.41138 2.41452 2.43607 2.46397 2.47686 Alpha virt. eigenvalues -- 2.48774 2.48984 2.51430 2.54012 2.55120 Alpha virt. eigenvalues -- 2.58002 2.58681 2.61256 2.61826 2.63047 Alpha virt. eigenvalues -- 2.63953 2.65170 2.67245 2.67248 2.69781 Alpha virt. eigenvalues -- 2.70084 2.72672 2.75923 2.78583 2.79074 Alpha virt. eigenvalues -- 2.79096 2.83292 2.84605 2.87406 2.88842 Alpha virt. eigenvalues -- 2.96469 2.98685 2.99169 3.04179 3.08245 Alpha virt. eigenvalues -- 3.09431 3.10249 3.15889 3.73983 3.75290 Alpha virt. eigenvalues -- 3.80528 3.82358 3.86462 3.91713 3.92621 Alpha virt. eigenvalues -- 4.06747 4.06926 4.08412 4.10879 4.19570 Alpha virt. eigenvalues -- 4.21970 4.27444 4.30972 4.31952 4.36459 Alpha virt. eigenvalues -- 4.39318 4.50404 4.51849 4.64110 4.64822 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.247644 2 C -0.268756 3 C -0.146255 4 C -0.059722 5 N -0.466825 6 C 0.546976 7 N -0.689450 8 C 0.579157 9 O -0.468743 10 O -0.564693 11 N -0.752051 12 N -0.762488 13 C -0.278036 14 C -0.063384 15 C -0.333721 16 C 0.551105 17 N -0.696589 18 C 0.561288 19 O -0.462923 20 O -0.562540 21 O -0.461308 22 O -0.563759 23 H 0.133761 24 H 0.172927 25 H 0.147294 26 H 0.132951 27 H 0.127834 28 H 0.099656 29 H 0.159843 30 H 0.302723 31 H 0.307155 32 H 0.407194 33 H 0.330678 34 H 0.317478 35 H 0.327332 36 H 0.333665 37 H 0.165877 38 H 0.167929 39 H 0.163579 40 H 0.167741 41 H 0.203362 42 H 0.308381 43 H 0.313713 44 H 0.411857 45 H 0.407429 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059045 2 C 0.011489 3 C 0.081235 4 C 0.100122 5 N -0.466825 6 C 0.546976 7 N -0.079572 8 C 0.579157 9 O -0.468743 10 O -0.157499 11 N -0.103895 12 N -0.101491 13 C 0.055770 14 C 0.100195 15 C 0.037381 16 C 0.551105 17 N -0.074495 18 C 0.561288 19 O -0.462923 20 O -0.150683 21 O -0.461308 22 O -0.156330 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 48704.2547 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3218 Y= -1.4452 Z= 0.8486 Tot= 2.1344 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C11H23N5O6\MILO\26-Sep-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_arginine_L_glutamate_163138\\0,1 \C,-8.0245019131,-0.1731978628,-0.0594642336\C,-6.5618077028,-0.236498 1505,0.389329718\C,-8.7534736141,1.0663278447,0.469028093\C,-5.8391556 607,-1.5176557971,-0.0879802399\N,-10.1308056472,1.072805599,0.0076909 869\C,-4.3441113564,-1.4009104515,0.2169309244\N,-6.4412268911,-2.7051 840046,0.5078235092\C,-10.818073261,2.148074716,0.1061110894\O,-3.7621 122325,-1.9992753434,1.0963109995\O,-3.7173277188,-0.5191647426,-0.601 8352217\N,-12.0950911207,2.218537416,-0.4676207161\N,-10.4599655841,3. 3368337343,0.7458375564\C,8.990495677,-0.306870884,-0.3988287607\C,10. 3933033521,0.0490750899,0.1453565804\C,8.2787300155,0.9274752673,-0.97 36323988\C,11.1069634801,-1.2348986235,0.5768626546\N,10.2911307617,1. 0248792539,1.2240421697\C,6.8644485503,0.6579318107,-1.4331858778\O,11 .3002755809,-1.5676052662,1.7257958396\O,11.4886915608,-1.9896746035,- 0.4810958431\O,6.4001458741,0.9523551664,-2.5121804125\O,6.1238420891, 0.0422005146,-0.472455511\H,-8.0771065825,-0.1669566102,-1.1566088382\ H,-8.5539225158,-1.0707254935,0.2738698825\H,-6.0117994575,0.636355974 6,0.015372079\H,-6.502345212,-0.1985426818,1.4876450961\H,-8.711074426 5,1.0609790688,1.5725691776\H,-8.1986508469,1.9702591495,0.1455998783\ H,-5.9473237833,-1.5819913305,-1.177862215\H,-6.0422415772,-3.53929092 72,0.0792525144\H,-6.1579882083,-2.7498882264,1.4872561374\H,-2.785965 2475,-0.4916875597,-0.3106551068\H,-12.3773172125,1.3003490372,-0.7939 365093\H,-12.7934994004,2.6182926009,0.1523845963\H,-10.8091795686,4.1 734955557,0.2924227874\H,-9.4786529692,3.4119901678,0.9802804662\H,9.0 900941848,-1.0823111118,-1.1662473997\H,8.3910079236,-0.7308254066,0.4 152929717\H,10.9767905154,0.4908861081,-0.6718523963\H,8.8224452065,1. 3320886481,-1.8320778875\H,8.2525876629,1.7026898693,-0.198701247\H,11 .2167934231,1.3879336446,1.4457803154\H,9.9854824434,0.5390620973,2.06 78839493\H,11.9025809758,-2.7935325506,-0.1126459402\H,5.2359674132,-0 .0775375715,-0.8589209528\\Version=IA64L-G03RevC.02\State=1-A\HF=-1158 .1427855\RMSD=7.755e-09\RMSF=1.617e-05\Dipole=0.5571216,0.5963156,0.19 79975\PG=C01 [X(C11H23N5O6)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 1 hours 8 minutes 33.7 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 21:11:50 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32387.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------------------- L_arginine_L_glutamate_163138 ----------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-8.0245019131,-0.1731978628,-0.0594642336 C,0,-6.5618077028,-0.2364981505,0.389329718 C,0,-8.7534736141,1.0663278447,0.469028093 C,0,-5.8391556607,-1.5176557971,-0.0879802399 N,0,-10.1308056472,1.072805599,0.0076909869 C,0,-4.3441113564,-1.4009104515,0.2169309244 N,0,-6.4412268911,-2.7051840046,0.5078235092 C,0,-10.818073261,2.148074716,0.1061110894 O,0,-3.7621122325,-1.9992753434,1.0963109995 O,0,-3.7173277188,-0.5191647426,-0.6018352217 N,0,-12.0950911207,2.218537416,-0.4676207161 N,0,-10.4599655841,3.3368337343,0.7458375564 C,0,8.990495677,-0.306870884,-0.3988287607 C,0,10.3933033521,0.0490750899,0.1453565804 C,0,8.2787300155,0.9274752673,-0.9736323988 C,0,11.1069634801,-1.2348986235,0.5768626546 N,0,10.2911307617,1.0248792539,1.2240421697 C,0,6.8644485503,0.6579318107,-1.4331858778 O,0,11.3002755809,-1.5676052662,1.7257958396 O,0,11.4886915608,-1.9896746035,-0.4810958431 O,0,6.4001458741,0.9523551664,-2.5121804125 O,0,6.1238420891,0.0422005146,-0.472455511 H,0,-8.0771065825,-0.1669566102,-1.1566088382 H,0,-8.5539225158,-1.0707254935,0.2738698825 H,0,-6.0117994575,0.6363559746,0.015372079 H,0,-6.502345212,-0.1985426818,1.4876450961 H,0,-8.7110744265,1.0609790688,1.5725691776 H,0,-8.1986508469,1.9702591495,0.1455998783 H,0,-5.9473237833,-1.5819913305,-1.177862215 H,0,-6.0422415772,-3.5392909272,0.0792525144 H,0,-6.1579882083,-2.7498882264,1.4872561374 H,0,-2.7859652475,-0.4916875597,-0.3106551068 H,0,-12.3773172125,1.3003490372,-0.7939365093 H,0,-12.7934994004,2.6182926009,0.1523845963 H,0,-10.8091795686,4.1734955557,0.2924227874 H,0,-9.4786529692,3.4119901678,0.9802804662 H,0,9.0900941848,-1.0823111118,-1.1662473997 H,0,8.3910079236,-0.7308254066,0.4152929717 H,0,10.9767905154,0.4908861081,-0.6718523963 H,0,8.8224452065,1.3320886481,-1.8320778875 H,0,8.2525876629,1.7026898693,-0.198701247 H,0,11.2167934231,1.3879336446,1.4457803154 H,0,9.9854824434,0.5390620973,2.0678839493 H,0,11.9025809758,-2.7935325506,-0.1126459402 H,0,5.2359674132,-0.0775375715,-0.8589209528 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531306 0.000000 3 C 1.532034 2.550903 0.000000 4 C 2.565954 1.546420 3.934524 0.000000 5 N 2.448173 3.820690 1.452555 5.013771 0.000000 6 C 3.889595 2.510728 5.058981 1.530280 6.296736 7 N 3.039659 2.474468 4.424058 1.458662 5.304369 8 C 3.635899 4.886941 2.358910 6.185861 1.279932 9 O 4.778948 3.383120 5.891103 2.438978 7.154232 10 O 4.354952 3.025454 5.387328 2.400663 6.636158 11 N 4.738849 6.113820 3.656680 7.296574 2.323153 12 N 4.347449 5.300135 2.853758 6.753755 2.403961 13 C 17.018907 15.572421 17.818173 14.882244 19.175321 14 C 18.420285 16.959271 19.176513 16.309562 20.550086 15 C 16.365896 14.948380 17.093756 14.355408 18.436245 16 C 19.171465 17.697950 19.993605 16.961513 21.370360 17 N 18.399597 16.920678 19.059610 16.382064 20.458184 18 C 14.975271 13.578878 15.738637 12.958562 17.061269 19 O 19.457095 17.961403 20.264993 17.235208 21.661369 20 O 19.602094 18.156315 20.493588 17.338732 21.840796 21 O 14.674916 13.335830 15.444506 12.719206 16.722339 22 O 14.156009 12.717942 14.942214 12.070389 16.294363 23 H 1.098423 2.165847 2.149688 2.823965 2.666512 24 H 1.094054 2.162819 2.155204 2.775003 2.674348 25 H 2.170702 1.097373 2.812020 2.163390 4.142072 26 H 2.170519 1.100579 2.775798 2.159276 4.119747 27 H 2.158265 2.775401 1.104368 4.201750 2.112965 28 H 2.160275 2.758340 1.108840 4.217503 2.134869 29 H 2.747759 2.155002 4.195273 1.097124 5.094605 30 H 3.908859 3.357758 5.358585 2.038681 6.163839 31 H 3.537732 2.772299 4.726186 2.025196 5.708360 32 H 5.254217 3.848647 6.216629 3.228648 7.516360 33 H 4.653793 6.130430 3.844748 7.154515 2.396079 34 H 5.529976 6.858568 4.339432 8.094859 3.082110 35 H 5.174166 6.123529 3.729827 7.565385 3.186776 36 H 4.006145 4.708362 2.507867 6.220011 2.615916 37 H 17.174424 15.751738 18.046708 14.974468 19.376936 38 H 16.431838 14.961007 17.238500 14.260783 18.613887 39 H 19.022753 17.585722 19.771597 16.945536 21.126548 40 H 17.006695 15.622751 17.727906 15.037469 19.044099 41 H 16.385420 14.952342 17.031058 14.455453 18.395339 42 H 19.363118 17.883890 19.996726 17.369521 21.398303 43 H 18.149172 16.650281 18.814431 16.102702 20.228552 44 H 20.098697 18.647361 21.021643 17.787571 22.370364 45 H 13.284891 11.864691 14.098806 11.194938 15.434119 6 7 8 9 10 6 C 0.000000 7 N 2.486693 0.000000 8 C 7.383750 6.547693 0.000000 9 O 1.212466 2.832363 8.244246 0.000000 10 O 1.356728 3.664649 7.618132 2.253094 0.000000 11 N 8.581766 7.560470 1.401752 9.469655 8.814757 12 N 7.754330 7.260364 1.396653 8.570772 7.883407 13 C 13.393574 15.643273 19.966500 12.951011 12.711218 14 C 14.808747 17.062202 21.315014 14.334429 14.141821 15 C 12.890886 15.233780 19.166210 12.563137 12.088689 16 C 15.456158 17.609812 22.189487 14.897769 14.888291 17 N 14.869063 17.158034 21.168605 14.375516 14.211081 18 C 11.514926 13.860702 17.811837 11.242015 10.679452 19 O 15.717866 17.819609 22.486685 15.081715 15.233040 20 O 15.859115 17.971419 22.694879 15.332166 15.277434 21 O 11.332474 13.689371 17.457155 11.180556 10.400868 22 O 10.589423 12.899226 17.082094 10.215711 9.858017 23 H 4.164674 3.448048 3.803515 5.201174 4.409024 24 H 4.223124 2.681356 3.938933 4.949754 4.946082 25 H 2.640505 3.404821 5.039226 3.629886 2.642115 26 H 2.778197 2.692032 5.103015 3.302220 3.496434 27 H 5.193171 4.524365 2.787781 5.838168 5.671190 28 H 5.121264 5.007945 2.625748 6.028593 5.180555 29 H 2.132728 2.084955 6.267869 3.181374 2.536590 30 H 2.734094 1.019116 7.426669 2.933436 3.871727 31 H 2.592994 1.020544 6.900290 2.540960 3.911170 32 H 1.879588 4.350909 8.465034 2.281499 0.976205 33 H 8.535283 7.278464 1.989966 9.417129 8.851155 34 H 9.356833 8.295608 2.031146 10.187192 9.632724 35 H 8.536791 8.151174 2.033991 9.402686 8.550738 36 H 7.078858 6.846093 2.038554 7.872363 7.151918 37 H 13.508981 15.705355 20.208647 13.082018 12.832215 38 H 12.754279 14.963350 19.426077 12.238100 12.152824 39 H 15.462822 17.748066 21.871616 15.051995 14.728958 40 H 13.602424 15.961027 19.752781 13.343333 12.735248 41 H 12.980058 15.356976 19.078296 12.638616 12.181052 42 H 15.856528 18.150456 22.088637 15.361085 15.194003 43 H 14.578298 16.816531 20.957705 14.013689 14.000509 44 H 16.309599 18.354511 23.252859 15.731339 15.792201 45 H 9.730708 12.046966 16.236282 9.406458 8.967866 11 12 13 14 15 11 N 0.000000 12 N 2.323081 0.000000 13 C 21.236393 19.821889 0.000000 14 C 22.601110 21.119393 1.546190 0.000000 15 C 20.420957 18.971038 1.536431 2.548557 0.000000 16 C 23.480897 22.046807 2.508515 1.531044 3.883143 17 N 22.481759 20.884966 2.469599 1.458148 2.981446 18 C 19.048148 17.665220 2.553589 3.913479 1.511302 19 O 23.801032 22.327605 3.382095 2.435989 4.758369 20 O 23.956294 22.619032 3.013234 2.397669 4.365342 21 O 18.650931 17.336775 3.572369 4.880955 2.428338 22 O 18.348460 16.951741 2.888767 4.313935 2.382946 23 H 4.723292 4.644768 17.084989 18.517501 16.393433 24 H 4.889676 4.825177 17.573918 18.980723 16.996684 25 H 6.304206 5.254745 15.037623 16.416126 14.327669 26 H 6.398761 5.358351 15.607647 16.950693 15.026842 27 H 4.117510 2.986908 17.863455 19.184320 17.180059 28 H 3.952206 2.709494 17.347867 18.690953 16.548237 29 H 7.262472 6.946898 15.012371 16.475053 14.447136 30 H 8.371896 8.200104 15.383767 16.822838 15.038311 31 H 7.984735 7.490320 15.459696 16.839838 15.099596 32 H 9.696895 8.640835 11.778241 13.198238 11.175019 33 H 1.014497 3.192869 21.431815 22.824310 20.660194 34 H 1.015867 2.512741 21.986424 23.328711 21.169923 35 H 2.460304 1.013676 20.312032 21.600411 19.403294 36 H 3.219704 1.011724 18.890244 20.171786 18.036497 37 H 21.452174 20.134293 1.095518 2.167647 2.175926 38 H 20.716142 19.287673 1.096320 2.165709 2.166029 39 H 23.137377 21.671266 2.157852 1.097035 2.749766 40 H 20.980726 19.556994 2.183720 2.832661 1.093740 41 H 20.355993 18.807505 2.150092 2.726808 1.096430 42 H 23.405020 21.775445 3.351320 2.040044 3.833771 43 H 22.289037 20.678290 2.791106 2.025467 3.509229 44 H 24.518057 23.203488 3.840004 3.228762 5.264930 45 H 17.486871 16.142970 3.789559 5.255732 3.206496 16 17 18 19 20 16 C 0.000000 17 N 2.488176 0.000000 18 C 5.061821 4.351742 0.000000 19 O 1.211656 2.826854 5.882920 0.000000 20 O 1.354503 3.664585 5.412940 2.254776 0.000000 21 O 6.039901 5.394848 1.210988 6.951397 6.218854 22 O 5.250100 4.605438 1.360377 5.849722 5.736741 23 H 19.291811 18.560176 14.966864 19.640596 19.662123 24 H 19.663906 18.985005 15.608602 19.913417 20.077869 25 H 17.229884 16.352289 12.957490 17.535419 17.703381 26 H 17.663276 16.840044 13.708974 17.856773 18.186850 27 H 19.975413 19.005435 15.868016 20.183832 20.531794 28 H 19.574621 18.545318 15.202359 19.880182 20.091423 29 H 17.147835 16.620840 13.008611 17.490315 17.454693 30 H 17.310490 16.997684 13.656017 17.531730 17.608206 31 H 17.355188 16.878734 13.774109 17.499876 17.772384 32 H 13.941073 13.253894 9.783261 14.273294 14.354053 33 H 23.660474 22.759760 19.263097 23.983382 24.093744 34 H 24.212794 23.164360 19.818980 24.505252 24.723662 35 H 22.575406 21.354269 18.102322 22.887612 23.146880 36 H 21.107438 19.914871 16.748332 21.380272 21.701224 37 H 2.670108 3.405323 2.837816 3.672101 2.654432 38 H 2.767058 2.710543 2.770542 3.298705 3.461771 39 H 2.134143 2.085592 4.185557 3.176594 2.540002 40 H 4.196599 3.404598 2.108875 5.215969 4.468572 41 H 4.168739 2.576681 2.131291 4.866921 4.917893 42 H 2.765200 1.018738 5.269180 2.969948 3.898079 43 H 2.574452 1.020543 4.691745 2.506741 3.892486 44 H 1.880896 4.354742 6.248137 2.290314 0.976344 45 H 6.153824 5.577520 1.876871 6.758468 6.549472 21 22 23 24 25 21 O 0.000000 22 O 2.250601 0.000000 23 H 14.583596 14.218958 0.000000 24 H 15.345328 14.738805 1.757959 0.000000 25 H 12.670626 12.159967 2.506859 3.073001 0.000000 26 H 13.557192 12.779693 3.077816 2.538291 1.762180 27 H 15.653944 15.009823 3.059110 2.501096 3.145036 28 H 14.873627 14.464896 2.505636 3.064353 2.564873 29 H 12.675304 12.200354 2.557098 3.027090 2.519728 30 H 13.479741 12.694292 4.128034 3.527071 4.176246 31 H 13.689734 12.746748 4.164682 3.167396 3.695195 32 H 9.555973 8.927255 5.368171 5.826344 3.432897 33 H 18.859125 18.546676 4.558106 4.623911 6.451022 34 H 19.449197 19.102159 5.631646 5.621177 7.066704 35 H 17.731397 17.446486 5.329488 5.708624 5.966822 36 H 16.443337 16.028218 4.397668 4.631294 4.544697 37 H 3.631422 3.247233 17.191589 17.702695 15.245236 38 H 3.920042 2.554546 16.552571 16.948929 14.473078 39 H 4.954335 4.877723 19.071412 19.615855 17.003106 40 H 2.544459 3.285551 16.979348 17.667674 14.965024 41 H 3.057242 2.713618 16.464267 17.040362 14.305790 42 H 6.249422 5.606138 19.530609 19.957444 17.304200 43 H 5.831161 4.648921 18.361725 18.695439 16.128710 44 H 7.075750 6.447067 20.178619 20.532559 18.240218 45 H 2.269198 0.975712 13.316702 13.871939 11.304260 26 27 28 29 30 26 H 0.000000 27 H 2.544031 0.000000 28 H 3.063044 1.767939 0.000000 29 H 3.053999 4.710465 4.408912 0.000000 30 H 3.654568 5.524052 5.916895 2.328168 0.000000 31 H 2.574480 4.587836 5.314521 2.917399 1.618341 32 H 4.138997 6.408137 5.963767 3.454707 4.476969 33 H 6.478239 4.370238 4.335062 7.056919 8.019835 34 H 7.021118 4.594382 4.640326 8.141380 9.137870 35 H 6.252367 3.965927 3.419162 7.676263 9.069521 36 H 4.706567 2.543076 2.100877 6.485963 7.806477 37 H 15.841350 18.137707 17.605108 15.045722 15.381014 38 H 14.941393 17.234589 16.810276 14.451657 14.707790 39 H 17.625519 19.823583 19.249788 17.058092 17.505826 40 H 15.754764 17.863075 17.147483 15.068707 15.758884 41 H 14.972191 17.067953 16.457016 14.607716 15.228190 42 H 17.790068 19.930953 19.467641 17.615643 18.000534 43 H 16.514515 18.710397 18.341380 16.397806 16.657598 44 H 18.655729 21.038536 20.659621 17.922657 17.961337 45 H 11.971174 14.203110 13.626867 11.288539 11.834775 31 32 33 34 35 31 H 0.000000 32 H 4.438749 0.000000 33 H 7.764555 9.769288 0.000000 34 H 8.638823 10.489858 1.675024 0.000000 35 H 8.425820 9.300516 3.448797 2.525033 0.000000 36 H 7.018019 7.854762 4.001141 3.507645 1.680280 37 H 15.566821 11.921479 21.602441 22.233419 20.633282 38 H 14.727492 11.203076 20.902422 21.449221 19.817030 39 H 17.571710 13.802513 23.368451 23.879529 22.116056 40 H 15.877465 11.848885 21.225190 21.744918 19.949631 41 H 15.176712 11.255109 20.642412 21.068920 19.227508 42 H 17.860748 14.237110 23.700339 24.076562 22.231353 43 H 16.485326 13.031875 22.558023 22.953744 21.184413 44 H 18.131347 14.869132 24.632042 25.283482 23.759790 45 H 11.936006 8.051305 17.667218 18.257927 16.638618 36 37 38 39 40 36 H 0.000000 37 H 19.225106 0.000000 38 H 18.352300 1.764521 0.000000 39 H 20.728906 2.505793 3.059532 0.000000 40 H 18.632379 2.518788 3.080978 2.587460 0.000000 41 H 17.852412 3.064930 2.513592 3.018878 1.769181 42 H 20.799399 4.177038 3.679145 2.312285 4.059603 43 H 19.705054 3.726953 2.624123 2.913961 4.146233 44 H 22.290360 3.456651 4.106656 3.457919 5.428115 45 H 15.234156 3.994786 3.464778 5.771928 3.974532 41 42 43 44 45 41 H 0.000000 42 H 3.404395 0.000000 43 H 3.081292 1.619791 0.000000 44 H 5.791880 4.514826 4.419973 0.000000 45 H 3.564421 6.574917 5.612867 7.237216 0.000000 Framework group C1[X(C11H23N5O6)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.000522 0.579155 -0.287053 2 6 0 6.542130 0.659932 0.172800 3 6 0 8.804835 -0.478208 0.475962 4 6 0 5.742388 1.769198 -0.549251 5 7 0 10.174640 -0.510749 -0.006214 6 6 0 4.260150 1.641840 -0.190769 7 7 0 6.283439 3.086830 -0.234919 8 6 0 10.922815 -1.502223 0.302721 9 8 0 3.655900 2.383155 0.554487 10 8 0 3.674420 0.573396 -0.787475 11 7 0 12.194735 -1.626536 -0.273190 12 7 0 10.640344 -2.543541 1.189572 13 6 0 -8.997619 -0.259996 -0.239804 14 6 0 -10.371337 -0.564547 0.401172 15 6 0 -8.224131 -1.549544 -0.555086 16 6 0 -11.151260 0.742611 0.565958 17 7 0 -10.201040 -1.279869 1.660342 18 6 0 -6.833042 -1.310534 -1.095254 19 8 0 -11.349174 1.303038 1.621829 20 8 0 -11.587881 1.232054 -0.619152 21 8 0 -6.365913 -1.804357 -2.097462 22 8 0 -6.116903 -0.465142 -0.305898 23 1 0 8.040110 0.340827 -1.358577 24 1 0 8.482282 1.553879 -0.165510 25 1 0 6.037927 -0.300513 0.006812 26 1 0 6.498211 0.855041 1.255056 27 1 0 8.775563 -0.238843 1.553680 28 1 0 8.298197 -1.458395 0.366068 29 1 0 5.833540 1.604193 -1.630060 30 1 0 5.832718 3.787558 -0.821799 31 1 0 6.010000 3.325302 0.718953 32 1 0 2.749700 0.559876 -0.474927 33 1 0 12.420561 -0.785988 -0.794426 34 1 0 12.922106 -1.846823 0.400893 35 1 0 11.030846 -3.438309 0.916740 36 1 0 9.667770 -2.618351 1.458065 37 1 0 -9.150236 0.326708 -1.152298 38 1 0 -8.413280 0.359501 0.450623 39 1 0 -10.938729 -1.201279 -0.288846 40 1 0 -8.754422 -2.156731 -1.294263 41 1 0 -8.144769 -2.138291 0.366455 42 1 0 -11.101915 -1.635274 1.976476 43 1 0 -9.913191 -0.609156 2.373640 44 1 0 -12.042121 2.073218 -0.420764 45 1 0 -5.241974 -0.384338 -0.730142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5092117 0.0206414 0.0202444 313 basis functions, 468 primitive gaussians, 313 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1472.5797684703 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -1150.61044702 A.U. after 12 cycles Convg = 0.8227D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 313 NOA= 86 NOB= 86 NVA= 227 NVB= 227 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 176.5418 Anisotropy = 31.9305 XX= 190.8066 YX= -14.6953 ZX= -4.4319 XY= -15.0530 YY= 165.9891 ZY= -8.6139 XZ= -2.0741 YZ= -10.7684 ZZ= 172.8298 Eigenvalues: 153.6427 178.1540 197.8288 2 C Isotropic = 174.7079 Anisotropy = 29.4782 XX= 184.1842 YX= -13.5517 ZX= 5.7880 XY= -5.7657 YY= 178.8676 ZY= -8.7067 XZ= 4.5611 YZ= -9.3190 ZZ= 161.0719 Eigenvalues: 157.2552 172.5085 194.3600 3 C Isotropic = 161.9327 Anisotropy = 40.8229 XX= 185.8845 YX= -7.8491 ZX= -6.9219 XY= -13.7750 YY= 150.7309 ZY= -3.2335 XZ= -1.6288 YZ= -6.2056 ZZ= 149.1827 Eigenvalues: 142.5965 154.0537 189.1480 4 C Isotropic = 155.4027 Anisotropy = 24.0165 XX= 168.4658 YX= 10.1451 ZX= 2.2107 XY= 0.7660 YY= 161.3051 ZY= 0.8543 XZ= -0.5792 YZ= -2.5703 ZZ= 136.4372 Eigenvalues: 136.3751 158.4193 171.4137 5 N Isotropic = 93.2944 Anisotropy = 227.5373 XX= -16.8692 YX= 43.4786 ZX= 71.9541 XY= 52.9730 YY= 121.8143 ZY= 56.5721 XZ= 96.8710 YZ= 52.2748 ZZ= 174.9382 Eigenvalues: -52.9994 87.8967 244.9860 6 C Isotropic = 45.1385 Anisotropy = 92.4359 XX= 13.9713 YX= -56.2637 ZX= -9.4852 XY= -71.6549 YY= 38.2848 ZY= -29.6278 XZ= -21.5314 YZ= -37.0280 ZZ= 83.1594 Eigenvalues: -47.5273 76.1804 106.7624 7 N Isotropic = 246.3561 Anisotropy = 27.9129 XX= 220.6720 YX= 2.7332 ZX= -0.4650 XY= 2.3601 YY= 259.5067 ZY= -5.7873 XZ= 6.8790 YZ= -5.7233 ZZ= 258.8895 Eigenvalues: 220.1688 253.9347 264.9646 8 C Isotropic = 76.2366 Anisotropy = 89.5255 XX= 49.3871 YX= -35.3918 ZX= 60.7573 XY= -4.1686 YY= 98.3124 ZY= 27.5170 XZ= 51.6935 YZ= 47.5043 ZZ= 81.0103 Eigenvalues: -7.4894 100.2790 135.9203 9 O Isotropic = -53.8696 Anisotropy = 563.7459 XX= -161.7422 YX= -64.3355 ZX= 112.3920 XY= -49.9905 YY= -97.7326 ZY= -288.1057 XZ= 95.9166 YZ= -264.4294 ZZ= 97.8661 Eigenvalues: -294.6539 -188.9159 321.9610 10 O Isotropic = 165.3738 Anisotropy = 169.5755 XX= 91.3544 YX= 20.6189 ZX= 52.1828 XY= 131.0700 YY= 229.2980 ZY= -17.7160 XZ= 117.2478 YZ= 17.9273 ZZ= 175.4690 Eigenvalues: 18.4200 199.2772 278.4241 11 N Isotropic = 211.2017 Anisotropy = 95.1475 XX= 251.6906 YX= 19.1112 ZX= -41.7500 XY= -0.6839 YY= 180.6534 ZY= 16.3940 XZ= -39.3345 YZ= -8.8244 ZZ= 201.2610 Eigenvalues: 171.6825 187.2892 274.6333 12 N Isotropic = 215.9643 Anisotropy = 57.9340 XX= 179.9532 YX= 23.3333 ZX= 14.1720 XY= 33.4954 YY= 233.2892 ZY= -25.4435 XZ= -24.6124 YZ= 0.7753 ZZ= 234.6504 Eigenvalues: 167.6523 225.6535 254.5870 13 C Isotropic = 176.2385 Anisotropy = 27.9005 XX= 190.2428 YX= -1.0234 ZX= -15.5800 XY= -3.9573 YY= 172.8288 ZY= -3.7902 XZ= -7.4969 YZ= -4.3781 ZZ= 165.6440 Eigenvalues: 159.4195 174.4573 194.8389 14 C Isotropic = 155.9483 Anisotropy = 24.3755 XX= 154.7305 YX= -14.4301 ZX= -1.8007 XY= -11.6887 YY= 158.2449 ZY= -15.8737 XZ= -6.2096 YZ= -6.7001 ZZ= 154.8695 Eigenvalues: 136.8738 158.7724 172.1986 15 C Isotropic = 174.3081 Anisotropy = 37.0190 XX= 196.4702 YX= 7.8200 ZX= -7.0925 XY= 2.8367 YY= 168.2957 ZY= 9.9465 XZ= -11.2921 YZ= 5.2238 ZZ= 158.1585 Eigenvalues: 151.5914 172.3454 198.9875 16 C Isotropic = 46.2569 Anisotropy = 90.5608 XX= 72.9795 YX= 49.2631 ZX= -36.7181 XY= 46.2434 YY= 32.8444 ZY= 36.6471 XZ= -44.7898 YZ= 54.8111 ZZ= 32.9469 Eigenvalues: -45.8512 77.9912 106.6308 17 N Isotropic = 248.3192 Anisotropy = 26.1412 XX= 244.2965 YX= 18.5507 ZX= 2.3203 XY= 24.6639 YY= 243.9272 ZY= -4.1061 XZ= 5.7505 YZ= -5.3580 ZZ= 256.7338 Eigenvalues: 221.4147 257.7961 265.7467 18 C Isotropic = 50.8610 Anisotropy = 90.4291 XX= 6.2659 YX= -53.7951 ZX= -13.1228 XY= -68.1299 YY= 66.7907 ZY= -23.9522 XZ= -34.2720 YZ= -34.2127 ZZ= 79.5265 Eigenvalues: -41.9722 83.4083 111.1471 19 O Isotropic = -54.9101 Anisotropy = 565.0074 XX= 178.4494 YX= 237.4817 ZX= -30.9522 XY= 215.6337 YY= -51.2566 ZY= -22.9507 XZ= -47.6900 YZ= -42.0312 ZZ= -291.9231 Eigenvalues: -296.5530 -189.9388 321.7615 20 O Isotropic = 166.1184 Anisotropy = 166.6629 XX= 182.0625 YX= 43.7317 ZX= 29.8047 XY= 45.5605 YY= 115.8297 ZY= -41.2847 XZ= 95.8655 YZ= -158.4489 ZZ= 200.4631 Eigenvalues: 17.6263 203.5019 277.2270 21 O Isotropic = -79.4128 Anisotropy = 535.4667 XX= -144.1744 YX= -127.0517 ZX= 69.6823 XY= -117.4205 YY= 53.4011 ZY= -252.7576 XZ= 93.7940 YZ= -255.6602 ZZ= -147.4653 Eigenvalues: -320.3713 -195.4322 277.5650 22 O Isotropic = 159.1892 Anisotropy = 178.9316 XX= 124.9471 YX= 18.5675 ZX= 68.5687 XY= 82.4188 YY= 214.1646 ZY= -17.1159 XZ= 171.4253 YZ= 32.1136 ZZ= 138.4560 Eigenvalues: 6.5656 192.5251 278.4769 23 H Isotropic = 30.3572 Anisotropy = 7.1971 XX= 30.0092 YX= -3.2125 ZX= -1.6435 XY= -2.4874 YY= 26.3533 ZY= 0.7055 XZ= -0.4562 YZ= 0.7203 ZZ= 34.7092 Eigenvalues: 24.7939 31.1224 35.1553 24 H Isotropic = 28.9397 Anisotropy = 6.3142 XX= 31.6567 YX= 1.0145 ZX= 0.3735 XY= 0.3934 YY= 32.8080 ZY= -0.0562 XZ= 0.2762 YZ= -0.8769 ZZ= 22.3544 Eigenvalues: 22.3200 31.3499 33.1492 25 H Isotropic = 30.3158 Anisotropy = 7.2589 XX= 33.0874 YX= 1.8017 ZX= 1.1178 XY= 1.3473 YY= 33.9266 ZY= 0.1277 XZ= 1.5960 YZ= -1.0907 ZZ= 23.9333 Eigenvalues: 23.6871 32.1052 35.1550 26 H Isotropic = 30.6800 Anisotropy = 5.5519 XX= 30.2257 YX= -2.7143 ZX= -1.0954 XY= -3.3999 YY= 27.5887 ZY= -1.4314 XZ= -0.2856 YZ= -0.4473 ZZ= 34.2256 Eigenvalues: 25.4239 32.2349 34.3813 27 H Isotropic = 29.0529 Anisotropy = 6.0219 XX= 29.2003 YX= -3.3680 ZX= -0.4018 XY= -3.9677 YY= 25.0820 ZY= 0.5007 XZ= -0.0592 YZ= 0.8501 ZZ= 32.8764 Eigenvalues: 22.9129 31.1783 33.0675 28 H Isotropic = 29.2488 Anisotropy = 5.0281 XX= 32.3046 YX= 0.2623 ZX= 0.3777 XY= -0.8527 YY= 31.9046 ZY= -0.6702 XZ= 0.8845 YZ= -1.5951 ZZ= 23.5371 Eigenvalues: 23.3480 31.7975 32.6008 29 H Isotropic = 28.8058 Anisotropy = 6.1301 XX= 27.1991 YX= 0.2029 ZX= 1.6294 XY= 0.3599 YY= 26.7977 ZY= 1.1512 XZ= 0.7306 YZ= 1.0839 ZZ= 32.4206 Eigenvalues: 26.5759 26.9489 32.8925 30 H Isotropic = 31.6533 Anisotropy = 16.9973 XX= 25.8504 YX= -2.8166 ZX= 2.9652 XY= -2.3536 YY= 38.5184 ZY= -6.4435 XZ= 2.2463 YZ= -6.7568 ZZ= 30.5909 Eigenvalues: 24.6843 27.2907 42.9848 31 H Isotropic = 31.4167 Anisotropy = 13.6017 XX= 26.5307 YX= 0.2244 ZX= -1.7517 XY= -0.7763 YY= 30.7900 ZY= 5.7350 XZ= -2.1210 YZ= 5.4742 ZZ= 36.9293 Eigenvalues: 25.9363 27.8293 40.4845 32 H Isotropic = 26.8331 Anisotropy = 13.7576 XX= 34.3063 YX= 3.2072 ZX= -0.0149 XY= 6.0483 YY= 23.3789 ZY= -3.1405 XZ= 1.5103 YZ= -1.8837 ZZ= 22.8142 Eigenvalues: 19.5712 24.9233 36.0048 33 H Isotropic = 29.5957 Anisotropy = 13.3496 XX= 29.3265 YX= 4.4224 ZX= -4.7391 XY= 2.2626 YY= 30.0627 ZY= -5.6480 XZ= -2.5426 YZ= -6.5570 ZZ= 29.3980 Eigenvalues: 23.5871 26.7047 38.4954 34 H Isotropic = 29.7965 Anisotropy = 13.1330 XX= 36.7444 YX= -2.3593 ZX= 3.7018 XY= -0.9257 YY= 25.3693 ZY= -1.8090 XZ= 3.9833 YZ= -3.2603 ZZ= 27.2758 Eigenvalues: 23.5455 27.2922 38.5519 35 H Isotropic = 29.5230 Anisotropy = 14.2306 XX= 26.5635 YX= -2.3908 ZX= -0.8199 XY= -4.2182 YY= 38.0433 ZY= -0.2777 XZ= -2.1338 YZ= 1.8004 ZZ= 23.9623 Eigenvalues: 23.2579 26.3011 39.0101 36 H Isotropic = 29.1421 Anisotropy = 12.2715 XX= 34.4324 YX= -0.3994 ZX= -4.2418 XY= 1.9972 YY= 27.2481 ZY= -4.0654 XZ= -5.5553 YZ= -4.5908 ZZ= 25.7459 Eigenvalues: 21.2144 28.8889 37.3231 37 H Isotropic = 29.9034 Anisotropy = 7.7699 XX= 29.3856 YX= -3.1158 ZX= -1.9575 XY= -2.7665 YY= 29.1215 ZY= -5.1289 XZ= -0.7492 YZ= -4.2216 ZZ= 31.2031 Eigenvalues: 23.6391 30.9878 35.0833 38 H Isotropic = 29.9258 Anisotropy = 6.9712 XX= 33.1374 YX= 1.5359 ZX= 0.2204 XY= 2.6856 YY= 29.5600 ZY= 4.0141 XZ= -0.1512 YZ= 3.4507 ZZ= 27.0800 Eigenvalues: 24.2166 30.9876 34.5733 39 H Isotropic = 28.9529 Anisotropy = 6.8406 XX= 29.8299 YX= 2.0833 ZX= 3.2045 XY= 1.3591 YY= 27.5215 ZY= 1.2705 XZ= 2.8689 YZ= 1.4750 ZZ= 29.5074 Eigenvalues: 26.4902 26.8553 33.5133 40 H Isotropic = 30.0046 Anisotropy = 8.2665 XX= 30.2675 YX= 1.5142 ZX= 1.5440 XY= 1.0846 YY= 30.1234 ZY= 5.9312 XZ= -0.4375 YZ= 4.6729 ZZ= 29.6230 Eigenvalues: 24.5211 29.9771 35.5156 41 H Isotropic = 28.2046 Anisotropy = 5.6236 XX= 27.9272 YX= -2.7397 ZX= -2.4256 XY= -1.8785 YY= 27.6681 ZY= -3.7467 XZ= -1.7688 YZ= -3.3308 ZZ= 29.0185 Eigenvalues: 22.8336 29.8265 31.9536 42 H Isotropic = 31.6080 Anisotropy = 17.2742 XX= 34.8881 YX= 7.3903 ZX= -5.1599 XY= 6.5986 YY= 29.4324 ZY= -4.6266 XZ= -4.6678 YZ= -4.3600 ZZ= 30.5033 Eigenvalues: 24.3844 27.3153 43.1241 43 H Isotropic = 31.2233 Anisotropy = 14.1244 XX= 26.6213 YX= 1.8679 ZX= 3.7046 XY= 1.9836 YY= 29.6934 ZY= 4.0893 XZ= 3.1578 YZ= 5.1879 ZZ= 37.3551 Eigenvalues: 25.4866 27.5438 40.6396 44 H Isotropic = 26.6572 Anisotropy = 13.6484 XX= 27.8745 YX= -4.6913 ZX= 0.9403 XY= -4.7674 YY= 31.5487 ZY= -1.8628 XZ= 2.4252 YZ= -5.1370 ZZ= 20.5485 Eigenvalues: 19.5160 24.6996 35.7561 45 H Isotropic = 26.8545 Anisotropy = 13.4713 XX= 34.7245 YX= 2.3714 ZX= -1.3583 XY= 4.5186 YY= 24.6522 ZY= -3.2441 XZ= 1.3228 YZ= -2.0581 ZZ= 21.1869 Eigenvalues: 19.5607 25.1675 35.8354 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17189 -19.16240 -19.15854 -19.12082 -19.11104 Alpha occ. eigenvalues -- -19.10489 -14.32357 -14.31003 -14.30637 -14.29308 Alpha occ. eigenvalues -- -14.26471 -10.31427 -10.30590 -10.30378 -10.25921 Alpha occ. eigenvalues -- -10.22772 -10.21437 -10.19082 -10.18923 -10.18628 Alpha occ. eigenvalues -- -10.17290 -10.15209 -1.15568 -1.14590 -1.14210 Alpha occ. eigenvalues -- -1.06500 -1.05471 -1.04970 -0.99861 -0.93201 Alpha occ. eigenvalues -- -0.91876 -0.88947 -0.88707 -0.82270 -0.80096 Alpha occ. eigenvalues -- -0.75549 -0.74368 -0.67986 -0.67479 -0.61488 Alpha occ. eigenvalues -- -0.61401 -0.60713 -0.59289 -0.58517 -0.54203 Alpha occ. eigenvalues -- -0.53578 -0.53108 -0.52279 -0.52205 -0.50183 Alpha occ. eigenvalues -- -0.49448 -0.48632 -0.48357 -0.48136 -0.47370 Alpha occ. eigenvalues -- -0.47278 -0.46480 -0.46145 -0.45493 -0.45194 Alpha occ. eigenvalues -- -0.44484 -0.43500 -0.41803 -0.40691 -0.40503 Alpha occ. eigenvalues -- -0.40311 -0.39771 -0.38122 -0.37995 -0.36884 Alpha occ. eigenvalues -- -0.36810 -0.35683 -0.35552 -0.34006 -0.32918 Alpha occ. eigenvalues -- -0.32600 -0.31772 -0.31588 -0.29475 -0.28299 Alpha occ. eigenvalues -- -0.27332 -0.26390 -0.25188 -0.23772 -0.23348 Alpha occ. eigenvalues -- -0.21592 Alpha virt. eigenvalues -- 0.00919 0.02234 0.03072 0.07192 0.10541 Alpha virt. eigenvalues -- 0.11232 0.11385 0.11425 0.12231 0.12857 Alpha virt. eigenvalues -- 0.14547 0.14998 0.15681 0.17155 0.17567 Alpha virt. eigenvalues -- 0.17857 0.18514 0.19189 0.19191 0.19693 Alpha virt. eigenvalues -- 0.20301 0.20650 0.21500 0.22186 0.22538 Alpha virt. eigenvalues -- 0.23361 0.24206 0.24464 0.24745 0.25345 Alpha virt. eigenvalues -- 0.25952 0.26757 0.27287 0.27751 0.28463 Alpha virt. eigenvalues -- 0.28502 0.29979 0.32318 0.33557 0.33822 Alpha virt. eigenvalues -- 0.37407 0.38536 0.42649 0.43023 0.45225 Alpha virt. eigenvalues -- 0.46118 0.51422 0.67438 0.69060 0.69477 Alpha virt. eigenvalues -- 0.70180 0.71619 0.71701 0.72340 0.73417 Alpha virt. eigenvalues -- 0.73911 0.74472 0.76059 0.76062 0.77426 Alpha virt. eigenvalues -- 0.77484 0.78880 0.79366 0.80025 0.81617 Alpha virt. eigenvalues -- 0.82529 0.82862 0.83984 0.84764 0.85669 Alpha virt. eigenvalues -- 0.87165 0.89268 0.89451 0.89939 0.91865 Alpha virt. eigenvalues -- 0.93646 0.94620 0.94901 0.96139 0.96474 Alpha virt. eigenvalues -- 0.97651 0.97816 0.98438 0.99369 0.99980 Alpha virt. eigenvalues -- 1.02432 1.02934 1.05014 1.05264 1.06969 Alpha virt. eigenvalues -- 1.07966 1.08358 1.09388 1.10751 1.10851 Alpha virt. eigenvalues -- 1.11785 1.12772 1.13192 1.14422 1.14654 Alpha virt. eigenvalues -- 1.15460 1.16534 1.18709 1.22107 1.25146 Alpha virt. eigenvalues -- 1.25266 1.27564 1.27641 1.28615 1.29259 Alpha virt. eigenvalues -- 1.33174 1.33393 1.35270 1.36226 1.36239 Alpha virt. eigenvalues -- 1.38391 1.40721 1.43012 1.44182 1.44209 Alpha virt. eigenvalues -- 1.45258 1.47215 1.47264 1.47641 1.54246 Alpha virt. eigenvalues -- 1.56665 1.59640 1.59873 1.60873 1.61302 Alpha virt. eigenvalues -- 1.62548 1.62591 1.63067 1.66787 1.66932 Alpha virt. eigenvalues -- 1.67790 1.68042 1.69762 1.72556 1.76244 Alpha virt. eigenvalues -- 1.82281 1.92002 1.95365 1.97004 1.98417 Alpha virt. eigenvalues -- 1.99558 2.00163 2.00508 2.02120 2.03079 Alpha virt. eigenvalues -- 2.03303 2.04766 2.05655 2.06045 2.06519 Alpha virt. eigenvalues -- 2.07008 2.07791 2.09078 2.10019 2.13429 Alpha virt. eigenvalues -- 2.13804 2.15258 2.17362 2.19838 2.21402 Alpha virt. eigenvalues -- 2.22630 2.23013 2.24002 2.24719 2.24950 Alpha virt. eigenvalues -- 2.25521 2.26973 2.28170 2.28850 2.29989 Alpha virt. eigenvalues -- 2.30028 2.32462 2.35051 2.38362 2.40703 Alpha virt. eigenvalues -- 2.41055 2.44952 2.45616 2.48459 2.48882 Alpha virt. eigenvalues -- 2.49672 2.52801 2.52981 2.57366 2.57736 Alpha virt. eigenvalues -- 2.59833 2.61269 2.61487 2.62082 2.63691 Alpha virt. eigenvalues -- 2.63739 2.64417 2.65312 2.65395 2.68786 Alpha virt. eigenvalues -- 2.70025 2.70346 2.71129 2.72242 2.74858 Alpha virt. eigenvalues -- 2.77045 2.77949 2.78271 2.84881 2.86061 Alpha virt. eigenvalues -- 2.86738 2.88091 2.88983 2.90823 2.93110 Alpha virt. eigenvalues -- 2.93683 2.94824 2.95922 2.97017 3.00312 Alpha virt. eigenvalues -- 3.14534 3.15082 3.18553 3.20221 3.38915 Alpha virt. eigenvalues -- 3.40120 3.42880 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.287117 2 C -0.267265 3 C -0.137088 4 C -0.167183 5 N -0.585646 6 C 0.644637 7 N -0.469642 8 C 0.691492 9 O -0.504786 10 O -0.472816 11 N -0.564286 12 N -0.569847 13 C -0.265310 14 C -0.168409 15 C -0.372982 16 C 0.649688 17 N -0.475451 18 C 0.624360 19 O -0.499475 20 O -0.472142 21 O -0.497425 22 O -0.471956 23 H 0.156463 24 H 0.192302 25 H 0.160543 26 H 0.151402 27 H 0.149382 28 H 0.111578 29 H 0.205791 30 H 0.194377 31 H 0.197260 32 H 0.280182 33 H 0.229887 34 H 0.211985 35 H 0.224676 36 H 0.223720 37 H 0.177829 38 H 0.183961 39 H 0.207607 40 H 0.186867 41 H 0.225105 42 H 0.199714 43 H 0.203507 44 H 0.284736 45 H 0.279773 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061647 2 C 0.044680 3 C 0.123872 4 C 0.038608 5 N -0.585646 6 C 0.644637 7 N -0.078005 8 C 0.691492 9 O -0.504786 10 O -0.192634 11 N -0.122414 12 N -0.121451 13 C 0.096481 14 C 0.039198 15 C 0.038990 16 C 0.649688 17 N -0.072229 18 C 0.624360 19 O -0.499475 20 O -0.187406 21 O -0.497425 22 O -0.192183 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 48704.3656 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6131 Y= -1.3194 Z= 1.0285 Tot= 2.3240 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C11H23N5O6\MILO\26-Sep-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_arginine_L_glutam ate_163138\\0,1\C,0,-8.0245019131,-0.1731978628,-0.0594642336\C,0,-6.5 618077028,-0.2364981505,0.389329718\C,0,-8.7534736141,1.0663278447,0.4 69028093\C,0,-5.8391556607,-1.5176557971,-0.0879802399\N,0,-10.1308056 472,1.072805599,0.0076909869\C,0,-4.3441113564,-1.4009104515,0.2169309 244\N,0,-6.4412268911,-2.7051840046,0.5078235092\C,0,-10.818073261,2.1 48074716,0.1061110894\O,0,-3.7621122325,-1.9992753434,1.0963109995\O,0 ,-3.7173277188,-0.5191647426,-0.6018352217\N,0,-12.0950911207,2.218537 416,-0.4676207161\N,0,-10.4599655841,3.3368337343,0.7458375564\C,0,8.9 90495677,-0.306870884,-0.3988287607\C,0,10.3933033521,0.0490750899,0.1 453565804\C,0,8.2787300155,0.9274752673,-0.9736323988\C,0,11.106963480 1,-1.2348986235,0.5768626546\N,0,10.2911307617,1.0248792539,1.22404216 97\C,0,6.8644485503,0.6579318107,-1.4331858778\O,0,11.3002755809,-1.56 76052662,1.7257958396\O,0,11.4886915608,-1.9896746035,-0.4810958431\O, 0,6.4001458741,0.9523551664,-2.5121804125\O,0,6.1238420891,0.042200514 6,-0.472455511\H,0,-8.0771065825,-0.1669566102,-1.1566088382\H,0,-8.55 39225158,-1.0707254935,0.2738698825\H,0,-6.0117994575,0.6363559746,0.0 15372079\H,0,-6.502345212,-0.1985426818,1.4876450961\H,0,-8.7110744265 ,1.0609790688,1.5725691776\H,0,-8.1986508469,1.9702591495,0.1455998783 \H,0,-5.9473237833,-1.5819913305,-1.177862215\H,0,-6.0422415772,-3.539 2909272,0.0792525144\H,0,-6.1579882083,-2.7498882264,1.4872561374\H,0, -2.7859652475,-0.4916875597,-0.3106551068\H,0,-12.3773172125,1.3003490 372,-0.7939365093\H,0,-12.7934994004,2.6182926009,0.1523845963\H,0,-10 .8091795686,4.1734955557,0.2924227874\H,0,-9.4786529692,3.4119901678,0 .9802804662\H,0,9.0900941848,-1.0823111118,-1.1662473997\H,0,8.3910079 236,-0.7308254066,0.4152929717\H,0,10.9767905154,0.4908861081,-0.67185 23963\H,0,8.8224452065,1.3320886481,-1.8320778875\H,0,8.2525876629,1.7 026898693,-0.198701247\H,0,11.2167934231,1.3879336446,1.4457803154\H,0 ,9.9854824434,0.5390620973,2.0678839493\H,0,11.9025809758,-2.793532550 6,-0.1126459402\H,0,5.2359674132,-0.0775375715,-0.8589209528\\Version= IA64L-G03RevC.02\State=1-A\HF=-1150.610447\RMSD=8.227e-09\Dipole=0.670 6328,0.5566687,0.2763551\PG=C01 [X(C11H23N5O6)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 1 minutes 27.4 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 21:13:19 2006.