Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9067.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9068. 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 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- L_canavanine_3602 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 3.4031 -1.6555 0.2415 C 1.9351 -1.7232 0.1915 C 1.3336 -0.2904 0.3098 C -0.2104 -0.2715 0.4428 C 1.5663 -2.4971 -0.9839 O -0.7165 0.9605 0.3531 N -1.8796 1.1553 0.3249 C -2.5164 2.2542 0.1736 N -3.7923 2.1683 0.1598 N -1.9566 3.3995 0.0238 O 1.7994 -3.6976 -1.0314 O 1.0129 -2.0068 -1.9634 H 3.7491 -2.6165 0.2958 H 3.6593 -1.2034 1.1217 H 1.618 -2.2784 1.0795 H 1.7523 0.2052 1.1912 H 1.6357 0.303 -0.5582 H -0.4924 -0.7298 1.3962 H -0.6436 -0.8791 -0.357 H -4.2063 1.3405 0.3031 H -4.3184 2.9242 -0.0029 H -2.4791 4.1741 -0.0324 H -1.0247 3.4657 -0.0283 H 0.7715 -2.5012 -2.6509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4704 estimate D2E/DX2 ! ! R2 R(1,13) 1.0228 estimate D2E/DX2 ! ! R3 R(1,14) 1.0221 estimate D2E/DX2 ! ! R4 R(2,3) 1.5584 estimate D2E/DX2 ! ! R5 R(2,5) 1.4548 estimate D2E/DX2 ! ! R6 R(2,15) 1.0942 estimate D2E/DX2 ! ! R7 R(3,4) 1.5498 estimate D2E/DX2 ! ! R8 R(3,16) 1.0944 estimate D2E/DX2 ! ! R9 R(3,17) 1.094 estimate D2E/DX2 ! ! R10 R(4,6) 1.3349 estimate D2E/DX2 ! ! R11 R(4,18) 1.0948 estimate D2E/DX2 ! ! R12 R(4,19) 1.0939 estimate D2E/DX2 ! ! R13 R(5,11) 1.2238 estimate D2E/DX2 ! ! R14 R(5,12) 1.2272 estimate D2E/DX2 ! ! R15 R(6,7) 1.1796 estimate D2E/DX2 ! ! R16 R(7,8) 1.2791 estimate D2E/DX2 ! ! R17 R(8,9) 1.2789 estimate D2E/DX2 ! ! R18 R(8,10) 1.2836 estimate D2E/DX2 ! ! R19 R(9,20) 0.9366 estimate D2E/DX2 ! ! R20 R(9,21) 0.9352 estimate D2E/DX2 ! ! R21 R(10,22) 0.936 estimate D2E/DX2 ! ! R22 R(10,23) 0.9357 estimate D2E/DX2 ! ! R23 R(12,24) 0.8805 estimate D2E/DX2 ! ! A1 A(2,1,13) 107.2336 estimate D2E/DX2 ! ! A2 A(2,1,14) 107.4506 estimate D2E/DX2 ! ! A3 A(13,1,14) 106.5626 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.9025 estimate D2E/DX2 ! ! A5 A(1,2,5) 107.7613 estimate D2E/DX2 ! ! A6 A(1,2,15) 106.5638 estimate D2E/DX2 ! ! A7 A(3,2,5) 116.908 estimate D2E/DX2 ! ! A8 A(3,2,15) 107.0396 estimate D2E/DX2 ! ! A9 A(5,2,15) 108.1974 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.7182 estimate D2E/DX2 ! ! A11 A(2,3,16) 109.2569 estimate D2E/DX2 ! ! A12 A(2,3,17) 109.383 estimate D2E/DX2 ! ! A13 A(4,3,16) 107.8483 estimate D2E/DX2 ! ! A14 A(4,3,17) 109.6686 estimate D2E/DX2 ! ! A15 A(16,3,17) 106.7209 estimate D2E/DX2 ! ! A16 A(3,4,6) 112.5312 estimate D2E/DX2 ! ! A17 A(3,4,18) 109.0411 estimate D2E/DX2 ! ! A18 A(3,4,19) 108.9668 estimate D2E/DX2 ! ! A19 A(6,4,18) 110.3168 estimate D2E/DX2 ! ! A20 A(6,4,19) 108.2622 estimate D2E/DX2 ! ! A21 A(18,4,19) 107.5904 estimate D2E/DX2 ! ! A22 A(2,5,11) 120.3236 estimate D2E/DX2 ! ! A23 A(2,5,12) 123.1366 estimate D2E/DX2 ! ! A24 A(11,5,12) 116.5393 estimate D2E/DX2 ! ! A25 A(4,6,7) 121.8583 estimate D2E/DX2 ! ! A26 A(6,7,8) 129.4638 estimate D2E/DX2 ! ! A27 A(7,8,9) 116.1218 estimate D2E/DX2 ! ! A28 A(7,8,10) 124.2825 estimate D2E/DX2 ! ! A29 A(9,8,10) 119.5903 estimate D2E/DX2 ! ! A30 A(8,9,20) 119.9157 estimate D2E/DX2 ! ! A31 A(8,9,21) 120.5856 estimate D2E/DX2 ! ! A32 A(20,9,21) 119.4944 estimate D2E/DX2 ! ! A33 A(8,10,22) 120.129 estimate D2E/DX2 ! ! A34 A(8,10,23) 120.2641 estimate D2E/DX2 ! ! A35 A(22,10,23) 119.6069 estimate D2E/DX2 ! ! A36 A(5,12,24) 121.4981 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 172.0755 estimate D2E/DX2 ! ! D2 D(13,1,2,5) -59.5085 estimate D2E/DX2 ! ! D3 D(13,1,2,15) 56.4289 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 57.8474 estimate D2E/DX2 ! ! D5 D(14,1,2,5) -173.7367 estimate D2E/DX2 ! ! D6 D(14,1,2,15) -57.7993 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -172.8685 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -52.331 estimate D2E/DX2 ! ! D9 D(1,2,3,17) 64.1552 estimate D2E/DX2 ! ! D10 D(5,2,3,4) 63.9319 estimate D2E/DX2 ! ! D11 D(5,2,3,16) -175.5306 estimate D2E/DX2 ! ! D12 D(5,2,3,17) -59.0444 estimate D2E/DX2 ! ! D13 D(15,2,3,4) -57.5231 estimate D2E/DX2 ! ! D14 D(15,2,3,16) 63.0143 estimate D2E/DX2 ! ! D15 D(15,2,3,17) 179.5006 estimate D2E/DX2 ! ! D16 D(1,2,5,11) 68.769 estimate D2E/DX2 ! ! D17 D(1,2,5,12) -111.4941 estimate D2E/DX2 ! ! D18 D(3,2,5,11) -166.9382 estimate D2E/DX2 ! ! D19 D(3,2,5,12) 12.7987 estimate D2E/DX2 ! ! D20 D(15,2,5,11) -46.0915 estimate D2E/DX2 ! ! D21 D(15,2,5,12) 133.6454 estimate D2E/DX2 ! ! D22 D(2,3,4,6) -171.1559 estimate D2E/DX2 ! ! D23 D(2,3,4,18) 66.1034 estimate D2E/DX2 ! ! D24 D(2,3,4,19) -51.069 estimate D2E/DX2 ! ! D25 D(16,3,4,6) 67.5177 estimate D2E/DX2 ! ! D26 D(16,3,4,18) -55.223 estimate D2E/DX2 ! ! D27 D(16,3,4,19) -172.3954 estimate D2E/DX2 ! ! D28 D(17,3,4,6) -48.3362 estimate D2E/DX2 ! ! D29 D(17,3,4,18) -171.0769 estimate D2E/DX2 ! ! D30 D(17,3,4,19) 71.7507 estimate D2E/DX2 ! ! D31 D(3,4,6,7) 173.8286 estimate D2E/DX2 ! ! D32 D(18,4,6,7) -64.1502 estimate D2E/DX2 ! ! D33 D(19,4,6,7) 53.3354 estimate D2E/DX2 ! ! D34 D(2,5,12,24) -177.6336 estimate D2E/DX2 ! ! D35 D(11,5,12,24) 2.1126 estimate D2E/DX2 ! ! D36 D(4,6,7,8) -176.0089 estimate D2E/DX2 ! ! D37 D(6,7,8,9) 178.8191 estimate D2E/DX2 ! ! D38 D(6,7,8,10) -0.3362 estimate D2E/DX2 ! ! D39 D(7,8,9,20) 3.2643 estimate D2E/DX2 ! ! D40 D(7,8,9,21) -175.9785 estimate D2E/DX2 ! ! D41 D(10,8,9,20) -177.5383 estimate D2E/DX2 ! ! D42 D(10,8,9,21) 3.2189 estimate D2E/DX2 ! ! D43 D(7,8,10,22) -176.4256 estimate D2E/DX2 ! ! D44 D(7,8,10,23) 3.4621 estimate D2E/DX2 ! ! D45 D(9,8,10,22) 4.4466 estimate D2E/DX2 ! ! D46 D(9,8,10,23) -175.6657 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 115 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470411 0.000000 3 C 2.480120 1.558433 0.000000 4 C 3.874708 2.602644 1.549833 0.000000 5 C 2.362992 1.454820 2.568528 3.185189 0.000000 6 O 4.881292 3.776155 2.401986 1.334918 4.353590 7 N 5.984519 4.780742 3.523483 2.199065 5.189143 8 C 7.094423 5.969580 4.616930 3.430636 6.370486 9 N 8.148736 6.924441 5.687052 4.343123 7.196430 10 N 7.370672 6.435488 4.952027 4.086688 6.942347 11 O 2.891764 2.326404 3.691179 4.236829 1.223843 12 O 3.270788 2.361033 2.866412 3.208976 1.227219 13 H 1.022832 2.024712 3.353443 4.604158 2.533082 14 H 1.022147 2.026902 2.627096 4.037811 3.238497 15 H 2.068050 1.094232 2.150690 2.788563 2.075602 16 H 2.662569 2.179803 1.094438 2.153958 3.473914 17 H 2.756618 2.181095 1.093989 2.177185 2.833125 18 H 4.167154 2.886330 2.169704 1.094776 3.609220 19 H 4.163746 2.768222 2.168066 1.093856 2.809731 20 H 8.178189 6.864074 5.774978 4.311064 7.050280 21 H 8.980810 7.793740 6.509726 5.223678 8.061175 22 H 8.286105 7.369765 5.880947 5.013599 7.859741 23 H 6.775315 5.977743 4.447941 3.853788 6.571258 24 H 4.000813 3.168357 3.737558 3.937851 1.846784 6 7 8 9 10 6 O 0.000000 7 N 1.179637 0.000000 8 C 2.223853 1.279057 0.000000 9 N 3.310089 2.170679 1.278863 0.000000 10 N 2.755904 2.265618 1.283561 2.214530 0.000000 11 O 5.472156 6.239009 7.449972 8.191145 8.098754 12 O 4.142688 4.858163 5.931176 6.710394 6.480353 13 H 5.721870 6.775661 7.936948 8.932274 8.295858 14 H 4.941744 6.072707 7.140950 8.235287 7.343732 15 H 4.058081 4.959125 6.201482 7.063309 6.791967 16 H 2.714381 3.852773 4.843110 5.971611 5.032128 17 H 2.606841 3.723388 4.645713 5.784294 4.778248 18 H 1.998848 2.574026 3.807306 4.562566 4.591131 19 H 1.973242 2.476180 3.688697 4.412260 4.491703 20 H 3.510784 2.334161 1.925456 0.936581 3.062456 21 H 4.117832 3.030545 1.930610 0.935220 2.409299 22 H 3.685457 3.098422 1.931280 2.405134 0.936039 23 H 2.552740 2.488685 1.932269 3.062391 0.935700 24 H 4.818872 5.408670 6.434432 7.108624 7.029567 11 12 13 14 15 11 O 0.000000 12 O 2.084709 0.000000 13 H 2.594526 3.600348 0.000000 14 H 3.783662 4.143275 1.639215 0.000000 15 H 2.550085 3.114346 2.295666 2.307447 0.000000 16 H 4.491550 3.923157 3.570846 2.371842 2.489735 17 H 4.031813 2.774463 3.703951 3.030885 3.057123 18 H 4.466926 3.896610 4.770832 4.187632 2.636712 19 H 3.790383 2.568311 4.768702 4.561433 3.022649 20 H 7.951841 6.601628 8.885173 8.307177 6.900848 21 H 9.073782 7.522040 9.791483 9.052376 7.967401 22 H 9.014834 7.357061 9.220111 8.241930 7.723814 23 H 7.764961 6.151803 7.738693 6.712887 6.419172 24 H 2.260693 0.880546 4.190756 4.925057 3.831721 16 17 18 19 20 16 H 0.000000 17 H 1.756007 0.000000 18 H 2.440272 3.068414 0.000000 19 H 3.051715 2.575471 1.766030 0.000000 20 H 6.130460 5.995599 4.390224 4.249140 0.000000 21 H 6.758124 6.529192 5.472428 5.300437 1.616882 22 H 5.929090 5.673928 5.480521 5.386024 3.335426 23 H 4.453063 4.166677 4.462596 4.373850 3.840427 24 H 4.800865 3.604133 4.595032 3.145742 6.947177 21 22 23 24 21 H 0.000000 22 H 2.223993 0.000000 23 H 3.338012 1.617754 0.000000 24 H 7.896452 7.872901 6.760788 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.392220 1.560376 0.141365 2 6 0 -2.417568 0.572696 -0.345101 3 6 0 -0.973001 1.027143 0.022891 4 6 0 0.136527 0.141264 -0.598517 5 6 0 -2.837218 -0.736489 0.130743 6 8 0 1.349314 0.430948 -0.121820 7 7 0 2.297951 -0.212336 -0.400777 8 6 0 3.501500 -0.110781 0.020107 9 7 0 4.332876 -0.966939 -0.439565 10 7 0 3.899976 0.768999 0.865526 11 8 0 -3.852073 -1.258479 -0.311282 12 8 0 -2.214359 -1.375356 0.973336 13 1 0 -4.305841 1.294893 -0.234134 14 1 0 -3.153809 2.460071 -0.281120 15 1 0 -2.486889 0.577736 -1.437123 16 1 0 -0.817585 2.052971 -0.325416 17 1 0 -0.863995 1.044381 1.111300 18 1 0 0.118299 0.257100 -1.686995 19 1 0 -0.078497 -0.907494 -0.374038 20 1 0 4.055384 -1.588957 -1.082430 21 1 0 5.215829 -0.985562 -0.131855 22 1 0 4.805583 0.822756 1.096082 23 1 0 3.288187 1.361074 1.253722 24 1 0 -2.471252 -2.179576 1.223529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3640270 0.3254664 0.3034868 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 735.4082769071 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.214660893 A.U. after 14 cycles Convg = 0.5137D-08 -V/T = 2.0050 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19525 -19.15873 -19.10444 -14.32458 -14.31648 Alpha occ. eigenvalues -- -14.31312 -14.28996 -10.30438 -10.24253 -10.22407 Alpha occ. eigenvalues -- -10.21634 -10.18439 -1.16151 -1.16037 -0.99756 Alpha occ. eigenvalues -- -0.99660 -0.89990 -0.89288 -0.83180 -0.76100 Alpha occ. eigenvalues -- -0.71816 -0.67095 -0.62862 -0.61164 -0.57062 Alpha occ. eigenvalues -- -0.56308 -0.51618 -0.49851 -0.49456 -0.49110 Alpha occ. eigenvalues -- -0.48627 -0.47178 -0.45191 -0.43923 -0.42921 Alpha occ. eigenvalues -- -0.41436 -0.39326 -0.36580 -0.35272 -0.33562 Alpha occ. eigenvalues -- -0.31606 -0.29759 -0.26119 -0.25176 -0.23820 Alpha occ. eigenvalues -- -0.18631 -0.13224 Alpha virt. eigenvalues -- 0.01720 0.08238 0.08524 0.09864 0.12337 Alpha virt. eigenvalues -- 0.13063 0.13222 0.14458 0.14863 0.16499 Alpha virt. eigenvalues -- 0.16535 0.18471 0.19127 0.21022 0.22356 Alpha virt. eigenvalues -- 0.22981 0.25042 0.29063 0.30285 0.33327 Alpha virt. eigenvalues -- 0.35174 0.38184 0.39148 0.41313 0.53172 Alpha virt. eigenvalues -- 0.54080 0.55163 0.57187 0.57893 0.58116 Alpha virt. eigenvalues -- 0.58661 0.60383 0.61665 0.62298 0.63263 Alpha virt. eigenvalues -- 0.66030 0.67384 0.68748 0.69634 0.70658 Alpha virt. eigenvalues -- 0.71686 0.72645 0.74923 0.75535 0.76399 Alpha virt. eigenvalues -- 0.77446 0.80892 0.81762 0.84390 0.85640 Alpha virt. eigenvalues -- 0.87023 0.88175 0.89047 0.89410 0.91448 Alpha virt. eigenvalues -- 0.93384 0.94405 0.94602 0.95522 0.96448 Alpha virt. eigenvalues -- 0.97097 0.98709 1.00313 1.00889 1.03342 Alpha virt. eigenvalues -- 1.05305 1.07449 1.08211 1.11540 1.13522 Alpha virt. eigenvalues -- 1.15975 1.20343 1.22819 1.27269 1.27890 Alpha virt. eigenvalues -- 1.32939 1.35235 1.36012 1.36905 1.37959 Alpha virt. eigenvalues -- 1.39838 1.44747 1.45337 1.49906 1.54487 Alpha virt. eigenvalues -- 1.58763 1.61624 1.63205 1.65675 1.67314 Alpha virt. eigenvalues -- 1.68209 1.71263 1.72742 1.75047 1.75903 Alpha virt. eigenvalues -- 1.78729 1.80463 1.82722 1.86579 1.87126 Alpha virt. eigenvalues -- 1.92036 1.92739 1.93818 1.96181 1.97602 Alpha virt. eigenvalues -- 2.01667 2.03377 2.05000 2.06832 2.11624 Alpha virt. eigenvalues -- 2.12344 2.16669 2.17451 2.21998 2.24777 Alpha virt. eigenvalues -- 2.25485 2.30041 2.30743 2.33972 2.37554 Alpha virt. eigenvalues -- 2.40198 2.43519 2.45899 2.46798 2.51753 Alpha virt. eigenvalues -- 2.53644 2.55253 2.56902 2.63200 2.64121 Alpha virt. eigenvalues -- 2.67317 2.68284 2.69217 2.74762 2.81300 Alpha virt. eigenvalues -- 2.87427 2.88467 2.94513 2.97364 3.03989 Alpha virt. eigenvalues -- 3.05452 3.14602 3.20463 3.32884 3.47731 Alpha virt. eigenvalues -- 3.79076 3.89917 3.93725 3.95259 4.10697 Alpha virt. eigenvalues -- 4.18254 4.24119 4.29588 4.31996 4.38650 Alpha virt. eigenvalues -- 4.50979 4.65220 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.722357 2 C -0.058674 3 C -0.293008 4 C 0.027269 5 C 0.567573 6 O -0.365507 7 N -0.258290 8 C 0.583151 9 N -0.720790 10 N -0.752632 11 O -0.517022 12 O -0.473077 13 H 0.314110 14 H 0.298739 15 H 0.154081 16 H 0.134558 17 H 0.161292 18 H 0.099829 19 H 0.109914 20 H 0.328320 21 H 0.311988 22 H 0.315180 23 H 0.340210 24 H 0.415144 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.109508 2 C 0.095408 3 C 0.002842 4 C 0.237011 5 C 0.567573 6 O -0.365507 7 N -0.258290 8 C 0.583151 9 N -0.080482 10 N -0.097243 11 O -0.517022 12 O -0.057933 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3482.1068 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4025 Y= 0.7878 Z= 0.9917 Tot= 4.5810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.268810258 RMS 0.041642140 Step number 1 out of a maximum of 115 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 0.00760 0.01364 0.01983 Eigenvalues --- 0.02553 0.03232 0.03232 0.03267 0.03292 Eigenvalues --- 0.03294 0.03295 0.03331 0.03977 0.04169 Eigenvalues --- 0.04210 0.04724 0.04884 0.04930 0.05114 Eigenvalues --- 0.05903 0.07122 0.08437 0.11914 0.12296 Eigenvalues --- 0.14094 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17874 0.18946 Eigenvalues --- 0.21938 0.22063 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26946 0.27665 Eigenvalues --- 0.34266 0.34305 0.34328 0.34356 0.34371 Eigenvalues --- 0.35691 0.37620 0.43889 0.43997 0.58359 Eigenvalues --- 0.60832 0.60964 0.61046 0.61164 0.71973 Eigenvalues --- 0.73362 0.73423 0.76781 0.92255 0.93701 Eigenvalues --- 1.157591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.150D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.600D-01. Angle between NR and scaled steps= 52.86 degrees. Angle between quadratic step and forces= 12.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05831288 RMS(Int)= 0.00082536 Iteration 2 RMS(Cart)= 0.00281239 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00001018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77867 0.00928 0.00000 0.00912 0.00912 2.78780 R2 1.93287 -0.00258 0.00000 -0.00235 -0.00235 1.93052 R3 1.93158 -0.00263 0.00000 -0.00239 -0.00239 1.92918 R4 2.94501 -0.01222 0.00000 -0.01314 -0.01314 2.93187 R5 2.74921 0.03823 0.00000 0.03689 0.03689 2.78610 R6 2.06780 0.00529 0.00000 0.00527 0.00527 2.07307 R7 2.92876 -0.01168 0.00000 -0.01247 -0.01247 2.91629 R8 2.06819 0.00207 0.00000 0.00206 0.00206 2.07025 R9 2.06734 0.00122 0.00000 0.00121 0.00121 2.06855 R10 2.52263 0.05451 0.00000 0.04383 0.04383 2.56646 R11 2.06883 0.00908 0.00000 0.00905 0.00905 2.07788 R12 2.06709 0.00795 0.00000 0.00792 0.00792 2.07500 R13 2.31273 0.02252 0.00000 0.01410 0.01410 2.32683 R14 2.31911 0.13664 0.00000 0.08634 0.08634 2.40545 R15 2.22919 0.26881 0.00000 0.14789 0.14789 2.37708 R16 2.41707 0.01817 0.00000 0.01304 0.01304 2.43010 R17 2.41670 0.13062 0.00000 0.09369 0.09369 2.51039 R18 2.42558 0.12362 0.00000 0.08959 0.08959 2.51517 R19 1.76988 0.07917 0.00000 0.06242 0.06242 1.83230 R20 1.76731 0.08137 0.00000 0.06399 0.06399 1.83130 R21 1.76886 0.08131 0.00000 0.06404 0.06404 1.83290 R22 1.76822 0.08149 0.00000 0.06414 0.06414 1.83236 R23 1.66399 0.11577 0.00000 0.08108 0.08108 1.74507 A1 1.87158 0.00090 0.00000 0.00114 0.00114 1.87272 A2 1.87537 0.00255 0.00000 0.00316 0.00316 1.87853 A3 1.85987 -0.00065 0.00000 -0.00068 -0.00068 1.85918 A4 1.91816 -0.00278 0.00000 -0.00329 -0.00330 1.91487 A5 1.88079 -0.00293 0.00000 -0.00384 -0.00384 1.87695 A6 1.85989 0.00754 0.00000 0.01022 0.01022 1.87011 A7 2.04043 0.00242 0.00000 0.00239 0.00238 2.04281 A8 1.86819 0.00078 0.00000 0.00128 0.00128 1.86947 A9 1.88840 -0.00435 0.00000 -0.00575 -0.00574 1.88266 A10 1.98476 -0.00341 0.00000 -0.00392 -0.00392 1.98084 A11 1.90689 -0.00150 0.00000 -0.00217 -0.00217 1.90473 A12 1.90909 0.00169 0.00000 0.00198 0.00198 1.91107 A13 1.88231 0.00283 0.00000 0.00347 0.00346 1.88577 A14 1.91408 0.00080 0.00000 0.00095 0.00095 1.91503 A15 1.86263 -0.00024 0.00000 -0.00011 -0.00011 1.86252 A16 1.96404 -0.01939 0.00000 -0.02201 -0.02199 1.94205 A17 1.90313 0.00446 0.00000 0.00480 0.00480 1.90792 A18 1.90183 0.00555 0.00000 0.00643 0.00646 1.90829 A19 1.92539 0.00601 0.00000 0.00660 0.00658 1.93197 A20 1.88953 0.00808 0.00000 0.00957 0.00959 1.89912 A21 1.87781 -0.00412 0.00000 -0.00471 -0.00475 1.87306 A22 2.10004 -0.00845 0.00000 -0.00929 -0.00929 2.09075 A23 2.14914 -0.03781 0.00000 -0.04155 -0.04155 2.10759 A24 2.03399 0.04627 0.00000 0.05085 0.05085 2.08484 A25 2.12683 -0.03962 0.00000 -0.04354 -0.04354 2.08329 A26 2.25957 -0.07547 0.00000 -0.08293 -0.08293 2.17664 A27 2.02671 0.01292 0.00000 0.01420 0.01420 2.04091 A28 2.16914 -0.00422 0.00000 -0.00463 -0.00463 2.16451 A29 2.08724 -0.00869 0.00000 -0.00955 -0.00955 2.07770 A30 2.09292 -0.00603 0.00000 -0.00736 -0.00736 2.08556 A31 2.10462 0.00746 0.00000 0.00909 0.00909 2.11371 A32 2.08557 -0.00143 0.00000 -0.00175 -0.00175 2.08382 A33 2.09665 0.00971 0.00000 0.01184 0.01184 2.10849 A34 2.09900 -0.00439 0.00000 -0.00535 -0.00535 2.09365 A35 2.08753 -0.00532 0.00000 -0.00649 -0.00649 2.08104 A36 2.12054 -0.03404 0.00000 -0.04151 -0.04151 2.07903 D1 3.00328 0.00232 0.00000 0.00362 0.00362 3.00691 D2 -1.03862 0.00137 0.00000 0.00162 0.00164 -1.03698 D3 0.98487 -0.00130 0.00000 -0.00178 -0.00179 0.98308 D4 1.00963 0.00141 0.00000 0.00233 0.00233 1.01195 D5 -3.03228 0.00046 0.00000 0.00033 0.00034 -3.03193 D6 -1.00879 -0.00222 0.00000 -0.00308 -0.00308 -1.01187 D7 -3.01712 -0.00372 0.00000 -0.00505 -0.00506 -3.02218 D8 -0.91335 -0.00344 0.00000 -0.00478 -0.00478 -0.91812 D9 1.11972 -0.00363 0.00000 -0.00502 -0.00502 1.11470 D10 1.11582 0.00074 0.00000 0.00111 0.00111 1.11693 D11 -3.06359 0.00102 0.00000 0.00138 0.00139 -3.06220 D12 -1.03052 0.00084 0.00000 0.00114 0.00114 -1.02938 D13 -1.00397 0.00418 0.00000 0.00602 0.00602 -0.99795 D14 1.09981 0.00446 0.00000 0.00630 0.00630 1.10611 D15 3.13288 0.00428 0.00000 0.00605 0.00605 3.13893 D16 1.20025 0.00180 0.00000 0.00229 0.00231 1.20255 D17 -1.94594 0.00401 0.00000 0.00555 0.00554 -1.94040 D18 -2.91362 -0.00259 0.00000 -0.00356 -0.00355 -2.91717 D19 0.22338 -0.00037 0.00000 -0.00031 -0.00032 0.22306 D20 -0.80445 -0.00332 0.00000 -0.00477 -0.00477 -0.80921 D21 2.33255 -0.00110 0.00000 -0.00152 -0.00153 2.33102 D22 -2.98723 -0.00245 0.00000 -0.00345 -0.00344 -2.99067 D23 1.15372 -0.00019 0.00000 -0.00040 -0.00040 1.15332 D24 -0.89132 -0.00090 0.00000 -0.00109 -0.00111 -0.89243 D25 1.17841 -0.00036 0.00000 -0.00063 -0.00062 1.17778 D26 -0.96382 0.00190 0.00000 0.00241 0.00242 -0.96141 D27 -3.00887 0.00119 0.00000 0.00172 0.00171 -3.00716 D28 -0.84363 -0.00207 0.00000 -0.00293 -0.00292 -0.84655 D29 -2.98586 0.00019 0.00000 0.00012 0.00012 -2.98574 D30 1.25229 -0.00051 0.00000 -0.00058 -0.00059 1.25170 D31 3.03388 0.00160 0.00000 0.00225 0.00223 3.03611 D32 -1.11963 -0.00182 0.00000 -0.00214 -0.00217 -1.12180 D33 0.93088 0.00135 0.00000 0.00154 0.00158 0.93246 D34 -3.10029 -0.00206 0.00000 -0.00300 -0.00303 -3.10332 D35 0.03687 -0.00004 0.00000 0.00001 0.00004 0.03691 D36 -3.07193 -0.00073 0.00000 -0.00104 -0.00104 -3.07298 D37 3.12098 0.00212 0.00000 0.00307 0.00308 3.12406 D38 -0.00587 0.00118 0.00000 0.00169 0.00168 -0.00419 D39 0.05697 -0.00088 0.00000 -0.00127 -0.00128 0.05570 D40 -3.07140 -0.00012 0.00000 -0.00018 -0.00018 -3.07158 D41 -3.09863 0.00005 0.00000 0.00008 0.00008 -3.09855 D42 0.05618 0.00081 0.00000 0.00118 0.00118 0.05736 D43 -3.07921 0.00092 0.00000 0.00131 0.00131 -3.07790 D44 0.06043 0.00022 0.00000 0.00030 0.00030 0.06072 D45 0.07761 -0.00022 0.00000 -0.00031 -0.00031 0.07730 D46 -3.06594 -0.00092 0.00000 -0.00132 -0.00131 -3.06726 Item Value Threshold Converged? Maximum Force 0.268810 0.002500 NO RMS Force 0.041642 0.001667 NO Maximum Displacement 0.270882 0.010000 NO RMS Displacement 0.058802 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475238 0.000000 3 C 2.475385 1.551478 0.000000 4 C 3.864383 2.587977 1.543237 0.000000 5 C 2.379301 1.474342 2.580866 3.185365 0.000000 6 O 4.872346 3.772648 2.397241 1.358114 4.369039 7 N 6.037909 4.827564 3.582006 2.258803 5.239418 8 C 7.114947 5.994338 4.642652 3.474195 6.408905 9 N 8.256114 7.039848 5.794878 4.474221 7.325731 10 N 7.330690 6.413324 4.928668 4.102278 6.943343 11 O 2.905673 2.343865 3.704475 4.242570 1.231307 12 O 3.300203 2.390274 2.858458 3.185229 1.272909 13 H 1.021588 2.028857 3.347953 4.593864 2.544724 14 H 1.020880 2.032456 2.626576 4.032946 3.257214 15 H 2.081870 1.097021 2.147600 2.773320 2.090374 16 H 2.655816 2.172888 1.095528 2.151573 3.488019 17 H 2.749656 2.176905 1.094632 2.172551 2.843577 18 H 4.164919 2.877824 2.170993 1.099567 3.615189 19 H 4.160888 2.761352 2.170137 1.098045 2.807551 20 H 8.339589 7.029297 5.931345 4.484930 7.224958 21 H 9.096301 7.923910 6.628023 5.373453 8.209990 22 H 8.266100 7.377218 5.884401 5.067635 7.894406 23 H 6.673352 5.897012 4.369917 3.824062 6.516781 24 H 4.059972 3.229640 3.773719 3.956241 1.901869 6 7 8 9 10 6 O 0.000000 7 N 1.257899 0.000000 8 C 2.253508 1.285956 0.000000 9 N 3.420774 2.228478 1.328440 0.000000 10 N 2.747746 2.310889 1.330972 2.291938 0.000000 11 O 5.497384 6.294093 7.500470 8.337213 8.113973 12 O 4.116825 4.861855 5.918772 6.785905 6.430180 13 H 5.716974 6.827474 7.961386 9.048160 8.261962 14 H 4.934038 6.131849 7.163020 8.341609 7.301134 15 H 4.059904 4.999788 6.229426 7.185221 6.780676 16 H 2.705392 3.914550 4.866087 6.071328 4.999335 17 H 2.592505 3.781275 4.662647 5.875077 4.738760 18 H 2.027049 2.620501 3.854134 4.700463 4.618880 19 H 2.002975 2.519617 3.735032 4.549736 4.521509 20 H 3.665885 2.408033 1.993293 0.969611 3.168690 21 H 4.240252 3.117137 2.008496 0.969080 2.498297 22 H 3.714354 3.176532 2.008626 2.495507 0.969928 23 H 2.506003 2.545268 2.000148 3.170582 0.969641 24 H 4.836395 5.440837 6.455195 7.210590 7.020732 11 12 13 14 15 11 O 0.000000 12 O 2.162810 0.000000 13 H 2.603533 3.642677 0.000000 14 H 3.797192 4.169100 1.636785 0.000000 15 H 2.561579 3.149863 2.310160 2.325331 0.000000 16 H 4.503396 3.919685 3.563229 2.368454 2.487115 17 H 4.046511 2.749077 3.696032 3.026381 3.056731 18 H 4.474315 3.892383 4.768211 4.191298 2.622748 19 H 3.797528 2.541880 4.765056 4.564001 3.012528 20 H 8.141979 6.725404 9.054959 8.468544 7.070010 21 H 9.243571 7.614281 9.918463 9.164232 8.108948 22 H 9.066730 7.338716 9.208854 8.215556 7.746642 23 H 7.721910 6.051336 7.641156 6.608506 6.350710 24 H 2.343068 0.923451 4.256100 4.983913 3.895594 16 17 18 19 20 16 H 0.000000 17 H 1.757324 0.000000 18 H 2.443453 3.071298 0.000000 19 H 3.056628 2.578116 1.770191 0.000000 20 H 6.279528 6.135463 4.568788 4.426489 0.000000 21 H 6.864607 6.625331 5.634441 5.462665 1.673809 22 H 5.916913 5.654361 5.550137 5.458891 3.458296 23 H 4.365818 4.073444 4.446943 4.361178 3.974471 24 H 4.840582 3.625564 4.627496 3.155791 7.090908 21 22 23 24 21 H 0.000000 22 H 2.312799 0.000000 23 H 3.460698 1.673204 0.000000 24 H 8.017169 7.895862 6.706973 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.398392 1.567912 0.139826 2 6 0 -2.429913 0.571467 -0.355628 3 6 0 -0.988403 1.019599 0.002577 4 6 0 0.105874 0.126638 -0.619321 5 6 0 -2.862267 -0.750193 0.134238 6 8 0 1.333620 0.438665 -0.129676 7 7 0 2.322724 -0.270854 -0.446795 8 6 0 3.513783 -0.113737 0.011872 9 7 0 4.439762 -0.965954 -0.413618 10 7 0 3.856958 0.830485 0.884892 11 8 0 -3.891600 -1.260199 -0.309027 12 8 0 -2.182316 -1.373697 1.011281 13 1 0 -4.316201 1.307110 -0.225209 14 1 0 -3.161966 2.466149 -0.283814 15 1 0 -2.503448 0.565322 -1.450165 16 1 0 -0.832378 2.044325 -0.352070 17 1 0 -0.872597 1.042029 1.090834 18 1 0 0.084995 0.234439 -1.713392 19 1 0 -0.109733 -0.925404 -0.390357 20 1 0 4.205514 -1.633610 -1.076572 21 1 0 5.343150 -0.939405 -0.063902 22 1 0 4.780422 0.940346 1.160399 23 1 0 3.180079 1.420179 1.251363 24 1 0 -2.457275 -2.213402 1.279709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3050172 0.3211483 0.2997079 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 725.7593422085 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.306917273 A.U. after 13 cycles Convg = 0.4806D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.127803295 RMS 0.020918478 Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00760 0.01364 0.02014 Eigenvalues --- 0.02553 0.03232 0.03232 0.03268 0.03292 Eigenvalues --- 0.03294 0.03295 0.03350 0.03977 0.04194 Eigenvalues --- 0.04210 0.04729 0.04860 0.05041 0.05108 Eigenvalues --- 0.05891 0.07115 0.08401 0.11796 0.12271 Eigenvalues --- 0.14015 0.15874 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.17809 0.18924 Eigenvalues --- 0.21932 0.21967 0.23622 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25555 0.26949 0.27666 Eigenvalues --- 0.34278 0.34305 0.34328 0.34356 0.34387 Eigenvalues --- 0.35698 0.37603 0.43889 0.43997 0.57959 Eigenvalues --- 0.60871 0.61003 0.61116 0.63087 0.72455 Eigenvalues --- 0.73115 0.75527 0.79426 0.88743 0.96105 Eigenvalues --- 1.055641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.02125 -1.02125 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 0.362 Iteration 1 RMS(Cart)= 0.10387033 RMS(Int)= 0.00248680 Iteration 2 RMS(Cart)= 0.00641212 RMS(Int)= 0.00007585 Iteration 3 RMS(Cart)= 0.00001388 RMS(Int)= 0.00007561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007561 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78780 0.00542 0.00337 0.00187 0.00525 2.79304 R2 1.93052 -0.00156 -0.00087 -0.00052 -0.00139 1.92913 R3 1.92918 -0.00160 -0.00089 -0.00054 -0.00143 1.92776 R4 2.93187 -0.00901 -0.00486 -0.00825 -0.01311 2.91876 R5 2.78610 0.02529 0.01365 0.01313 0.02677 2.81288 R6 2.07307 0.00359 0.00195 0.00218 0.00413 2.07720 R7 2.91629 -0.00864 -0.00461 -0.00777 -0.01238 2.90391 R8 2.07025 0.00142 0.00076 0.00088 0.00164 2.07189 R9 2.06855 0.00059 0.00045 0.00000 0.00045 2.06900 R10 2.56646 0.03377 0.01621 0.00961 0.02582 2.59229 R11 2.07788 0.00443 0.00335 0.00003 0.00338 2.08126 R12 2.07500 0.00318 0.00293 -0.00145 0.00148 2.07649 R13 2.32683 -0.00511 0.00522 -0.01231 -0.00709 2.31974 R14 2.40545 0.06579 0.03193 0.00096 0.03289 2.43834 R15 2.37708 0.12780 0.05470 0.00100 0.05570 2.43278 R16 2.43010 0.00189 0.00482 -0.00674 -0.00192 2.42819 R17 2.51039 0.05508 0.03465 -0.00704 0.02761 2.53799 R18 2.51517 0.05271 0.03314 -0.00624 0.02690 2.54207 R19 1.83230 0.03685 0.02309 -0.00123 0.02186 1.85416 R20 1.83130 0.03714 0.02367 -0.00213 0.02154 1.85284 R21 1.83290 0.03738 0.02369 -0.00181 0.02187 1.85477 R22 1.83236 0.03754 0.02372 -0.00173 0.02199 1.85435 R23 1.74507 0.05204 0.02999 -0.00283 0.02716 1.77223 A1 1.87272 0.00105 0.00042 0.00368 0.00410 1.87682 A2 1.87853 0.00162 0.00117 0.00254 0.00370 1.88222 A3 1.85918 -0.00045 -0.00025 0.00158 0.00131 1.86049 A4 1.91487 -0.00182 -0.00122 -0.00237 -0.00385 1.91101 A5 1.87695 -0.00337 -0.00142 -0.01565 -0.01709 1.85986 A6 1.87011 0.00666 0.00378 0.03518 0.03883 1.90894 A7 2.04281 0.00228 0.00088 -0.00513 -0.00439 2.03843 A8 1.86947 0.00084 0.00047 0.01148 0.01169 1.88117 A9 1.88266 -0.00398 -0.00212 -0.01924 -0.02114 1.86151 A10 1.98084 -0.00173 -0.00145 -0.00065 -0.00211 1.97872 A11 1.90473 -0.00170 -0.00080 -0.00946 -0.01026 1.89447 A12 1.91107 0.00110 0.00073 0.00314 0.00388 1.91496 A13 1.88577 0.00195 0.00128 0.00129 0.00253 1.88830 A14 1.91503 0.00041 0.00035 0.00336 0.00370 1.91873 A15 1.86252 0.00005 -0.00004 0.00237 0.00232 1.86484 A16 1.94205 -0.01605 -0.00813 -0.02313 -0.03127 1.91078 A17 1.90792 0.00398 0.00177 0.00348 0.00507 1.91299 A18 1.90829 0.00491 0.00239 0.01149 0.01395 1.92224 A19 1.93197 0.00428 0.00243 -0.00354 -0.00126 1.93071 A20 1.89912 0.00641 0.00355 0.01131 0.01499 1.91411 A21 1.87306 -0.00300 -0.00176 0.00158 -0.00028 1.87278 A22 2.09075 0.00159 -0.00344 0.01680 0.01319 2.10394 A23 2.10759 -0.02559 -0.01537 -0.02067 -0.03622 2.07137 A24 2.08484 0.02400 0.01881 0.00391 0.02254 2.10738 A25 2.08329 -0.03873 -0.01610 -0.05658 -0.07269 2.01060 A26 2.17664 -0.06758 -0.03067 -0.08963 -0.12030 2.05634 A27 2.04091 0.00762 0.00525 0.00380 0.00904 2.04995 A28 2.16451 -0.00001 -0.00171 0.00604 0.00432 2.16882 A29 2.07770 -0.00760 -0.00353 -0.00976 -0.01330 2.06440 A30 2.08556 -0.00467 -0.00272 -0.00776 -0.01049 2.07507 A31 2.11371 0.00457 0.00336 0.00401 0.00736 2.12107 A32 2.08382 0.00010 -0.00065 0.00367 0.00301 2.08684 A33 2.10849 0.00723 0.00438 0.01111 0.01548 2.12397 A34 2.09365 -0.00500 -0.00198 -0.01297 -0.01496 2.07869 A35 2.08104 -0.00223 -0.00240 0.00185 -0.00056 2.08048 A36 2.07903 -0.03178 -0.01535 -0.06840 -0.08375 1.99528 D1 3.00691 0.00216 0.00134 0.03091 0.03230 3.03921 D2 -1.03698 0.00142 0.00061 0.01174 0.01250 -1.02448 D3 0.98308 -0.00154 -0.00066 -0.00073 -0.00159 0.98149 D4 1.01195 0.00138 0.00086 0.02605 0.02695 1.03891 D5 -3.03193 0.00064 0.00013 0.00688 0.00715 -3.02478 D6 -1.01187 -0.00232 -0.00114 -0.00559 -0.00694 -1.01881 D7 -3.02218 -0.00334 -0.00187 0.07708 0.07518 -2.94700 D8 -0.91812 -0.00320 -0.00177 0.07158 0.06982 -0.84831 D9 1.11470 -0.00349 -0.00186 0.07083 0.06895 1.18365 D10 1.11693 0.00102 0.00041 0.10413 0.10452 1.22145 D11 -3.06220 0.00116 0.00051 0.09863 0.09916 -2.96304 D12 -1.02938 0.00088 0.00042 0.09787 0.09829 -0.93108 D13 -0.99795 0.00404 0.00222 0.12371 0.12594 -0.87201 D14 1.10611 0.00418 0.00233 0.11821 0.12057 1.22668 D15 3.13893 0.00390 0.00224 0.11746 0.11971 -3.02455 D16 1.20255 0.00134 0.00085 -0.00520 -0.00431 1.19825 D17 -1.94040 0.00337 0.00205 0.02853 0.03056 -1.90984 D18 -2.91717 -0.00223 -0.00131 -0.02505 -0.02631 -2.94348 D19 0.22306 -0.00020 -0.00012 0.00868 0.00856 0.23161 D20 -0.80921 -0.00271 -0.00176 -0.02860 -0.03036 -0.83957 D21 2.33102 -0.00068 -0.00057 0.00513 0.00451 2.33552 D22 -2.99067 -0.00238 -0.00127 -0.07905 -0.08028 -3.07095 D23 1.15332 0.00015 -0.00015 -0.06159 -0.06175 1.09157 D24 -0.89243 -0.00133 -0.00041 -0.07209 -0.07256 -0.96498 D25 1.17778 -0.00049 -0.00023 -0.06757 -0.06774 1.11005 D26 -0.96141 0.00204 0.00089 -0.05011 -0.04921 -1.01061 D27 -3.00716 0.00055 0.00063 -0.06060 -0.06002 -3.06717 D28 -0.84655 -0.00186 -0.00108 -0.07291 -0.07394 -0.92049 D29 -2.98574 0.00067 0.00004 -0.05545 -0.05541 -3.04115 D30 1.25170 -0.00081 -0.00022 -0.06595 -0.06622 1.18548 D31 3.03611 0.00146 0.00083 0.01273 0.01344 3.04955 D32 -1.12180 -0.00151 -0.00080 -0.00115 -0.00189 -1.12369 D33 0.93246 0.00121 0.00058 0.00555 0.00619 0.93865 D34 -3.10332 -0.00204 -0.00112 -0.02628 -0.02749 -3.13081 D35 0.03691 -0.00004 0.00002 0.00734 0.00744 0.04435 D36 -3.07298 -0.00061 -0.00039 -0.00426 -0.00464 -3.07762 D37 3.12406 0.00200 0.00114 0.02109 0.02227 -3.13686 D38 -0.00419 0.00125 0.00062 0.01438 0.01497 0.01078 D39 0.05570 -0.00074 -0.00047 -0.00640 -0.00687 0.04883 D40 -3.07158 -0.00004 -0.00007 0.00045 0.00039 -3.07119 D41 -3.09855 0.00003 0.00003 0.00009 0.00011 -3.09844 D42 0.05736 0.00072 0.00044 0.00694 0.00737 0.06473 D43 -3.07790 0.00066 0.00048 0.00457 0.00504 -3.07286 D44 0.06072 0.00006 0.00011 -0.00123 -0.00113 0.05959 D45 0.07730 -0.00022 -0.00011 -0.00238 -0.00248 0.07483 D46 -3.06726 -0.00082 -0.00049 -0.00818 -0.00865 -3.07591 Item Value Threshold Converged? Maximum Force 0.127803 0.002500 NO RMS Force 0.020918 0.001667 NO Maximum Displacement 0.395598 0.010000 NO RMS Displacement 0.106506 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478015 0.000000 3 C 2.468537 1.544540 0.000000 4 C 3.846572 2.574909 1.536685 0.000000 5 C 2.377909 1.488510 2.583404 3.233196 0.000000 6 O 4.842267 3.759847 2.376780 1.371778 4.432620 7 N 6.015367 4.809403 3.568304 2.245640 5.306665 8 C 7.039743 5.936685 4.572754 3.428383 6.450518 9 N 8.242230 7.050801 5.779937 4.489452 7.455174 10 N 7.177374 6.287646 4.790894 4.011922 6.908980 11 O 2.907593 2.362182 3.710131 4.286894 1.227554 12 O 3.278943 2.392516 2.829608 3.256215 1.290315 13 H 1.020854 2.033667 3.343914 4.579967 2.534482 14 H 1.020125 2.036957 2.635608 4.002993 3.261351 15 H 2.114398 1.099204 2.151949 2.717571 2.088516 16 H 2.607978 2.159834 1.096395 2.148367 3.484188 17 H 2.777343 2.173823 1.094870 2.169666 2.806171 18 H 4.111329 2.841716 2.170299 1.101356 3.650169 19 H 4.198034 2.792480 2.175183 1.098829 2.907526 20 H 8.380556 7.092186 5.965587 4.541354 7.411385 21 H 9.067201 7.926008 6.598742 5.384212 8.335443 22 H 8.103684 7.254750 5.746777 4.991668 7.871330 23 H 6.461292 5.710050 4.176589 3.686707 6.406282 24 H 4.019553 3.222438 3.762200 4.061238 1.881800 6 7 8 9 10 6 O 0.000000 7 N 1.287372 0.000000 8 C 2.202813 1.284941 0.000000 9 N 3.421302 2.246350 1.343049 0.000000 10 N 2.643272 2.325295 1.345205 2.307675 0.000000 11 O 5.559354 6.356094 7.545405 8.479909 8.082254 12 O 4.206972 4.983206 6.012089 6.978499 6.431116 13 H 5.694489 6.806241 7.894241 9.049360 8.116827 14 H 4.879075 6.079179 7.049020 8.276026 7.112888 15 H 4.009789 4.915370 6.118102 7.136473 6.621137 16 H 2.649241 3.880123 4.754134 6.007620 4.803738 17 H 2.593239 3.797915 4.620216 5.874274 4.632006 18 H 2.039356 2.589795 3.807089 4.715442 4.536630 19 H 2.025826 2.499240 3.702805 4.588003 4.451369 20 H 3.708432 2.426359 2.009955 0.981178 3.193623 21 H 4.229289 3.145354 2.035269 0.980478 2.518238 22 H 3.622944 3.205206 2.039682 2.522389 0.981503 23 H 2.363320 2.554713 2.014062 3.194276 0.981279 24 H 4.982279 5.630912 6.635081 7.504571 7.107285 11 12 13 14 15 11 O 0.000000 12 O 2.188887 0.000000 13 H 2.598455 3.624252 0.000000 14 H 3.802478 4.153183 1.636389 0.000000 15 H 2.575345 3.148216 2.350369 2.367966 0.000000 16 H 4.509145 3.877126 3.533882 2.338184 2.531836 17 H 4.011335 2.639285 3.710487 3.088801 3.059677 18 H 4.508494 3.967716 4.718710 4.119636 2.538909 19 H 3.892798 2.682256 4.807038 4.583623 2.978164 20 H 8.344971 6.983351 9.112630 8.455081 7.065006 21 H 9.386430 7.799975 9.907240 9.079619 8.057024 22 H 9.049740 7.352177 9.057386 8.011106 7.594336 23 H 7.609986 5.964019 7.434191 6.372618 6.142098 24 H 2.313170 0.937824 4.203314 4.953085 3.878471 16 17 18 19 20 16 H 0.000000 17 H 1.759730 0.000000 18 H 2.463511 3.075244 0.000000 19 H 3.063930 2.561580 1.772082 0.000000 20 H 6.272889 6.176994 4.622532 4.505225 0.000000 21 H 6.777385 6.608158 5.649978 5.501786 1.695126 22 H 5.710374 5.541863 5.484272 5.409240 3.496392 23 H 4.115040 3.917973 4.321629 4.242986 4.004471 24 H 4.813562 3.538525 4.734017 3.331074 7.451115 21 22 23 24 21 H 0.000000 22 H 2.338433 0.000000 23 H 3.491859 1.692951 0.000000 24 H 8.311697 8.002416 6.696137 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.318015 1.616266 0.067327 2 6 0 -2.380483 0.566443 -0.383708 3 6 0 -0.944369 0.938757 0.045904 4 6 0 0.134080 0.057974 -0.604148 5 6 0 -2.917546 -0.727080 0.120301 6 8 0 1.364833 0.395565 -0.101103 7 7 0 2.339912 -0.348044 -0.493013 8 6 0 3.503455 -0.121950 0.003094 9 7 0 4.516407 -0.898389 -0.415059 10 7 0 3.766116 0.832871 0.913535 11 8 0 -3.958088 -1.191071 -0.336726 12 8 0 -2.288208 -1.330332 1.071581 13 1 0 -4.237682 1.392206 -0.314973 14 1 0 -3.031030 2.496587 -0.360843 15 1 0 -2.398249 0.508741 -1.481253 16 1 0 -0.753844 1.980015 -0.239691 17 1 0 -0.860195 0.888318 1.136368 18 1 0 0.111600 0.192282 -1.697053 19 1 0 -0.070397 -1.002362 -0.400915 20 1 0 4.342578 -1.573226 -1.105776 21 1 0 5.415989 -0.817065 -0.033646 22 1 0 4.679600 1.010716 1.225408 23 1 0 3.025792 1.370038 1.268896 24 1 0 -2.674212 -2.143337 1.335281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3416398 0.3185563 0.2994361 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 724.3942992546 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.337669694 A.U. after 13 cycles Convg = 0.7552D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.104243401 RMS 0.014945642 Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00241 0.00760 0.01363 0.02050 Eigenvalues --- 0.02551 0.03231 0.03232 0.03268 0.03290 Eigenvalues --- 0.03295 0.03297 0.03367 0.03973 0.04210 Eigenvalues --- 0.04352 0.04741 0.04809 0.05031 0.05226 Eigenvalues --- 0.05844 0.07095 0.08380 0.11639 0.12256 Eigenvalues --- 0.13897 0.15493 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16048 0.17679 0.18698 Eigenvalues --- 0.21919 0.22128 0.24124 0.25000 0.25000 Eigenvalues --- 0.25000 0.25397 0.26932 0.27649 0.27785 Eigenvalues --- 0.34290 0.34303 0.34320 0.34360 0.34393 Eigenvalues --- 0.35775 0.37254 0.43890 0.43998 0.56009 Eigenvalues --- 0.60861 0.61007 0.61109 0.62742 0.72522 Eigenvalues --- 0.72839 0.74241 0.75708 0.86206 0.96311 Eigenvalues --- 1.020671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.01706 -0.56250 -0.45456 Cosine: 0.985 > 0.840 Length: 0.891 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.13953001 RMS(Int)= 0.00604293 Iteration 2 RMS(Cart)= 0.01430208 RMS(Int)= 0.00034121 Iteration 3 RMS(Cart)= 0.00010239 RMS(Int)= 0.00033873 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033873 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79304 0.00209 0.00861 -0.00671 0.00190 2.79494 R2 1.92913 -0.00090 -0.00225 0.00025 -0.00200 1.92713 R3 1.92776 -0.00094 -0.00231 0.00014 -0.00217 1.92559 R4 2.91876 -0.00598 -0.01752 -0.00693 -0.02446 2.89430 R5 2.81288 0.01805 0.03993 0.01616 0.05609 2.86897 R6 2.07720 0.00274 0.00598 0.00363 0.00961 2.08680 R7 2.90391 -0.00561 -0.01657 -0.00573 -0.02230 2.88161 R8 2.07189 0.00095 0.00236 0.00073 0.00309 2.07498 R9 2.06900 -0.00004 0.00092 -0.00245 -0.00153 2.06748 R10 2.59229 0.02590 0.04191 0.01754 0.05946 2.65174 R11 2.08126 0.00240 0.00686 -0.00378 0.00307 2.08434 R12 2.07649 0.00205 0.00463 -0.00260 0.00203 2.07852 R13 2.31974 -0.00646 -0.00073 -0.01952 -0.02025 2.29949 R14 2.43834 0.04827 0.06598 0.00480 0.07078 2.50912 R15 2.43278 0.10424 0.11241 0.02328 0.13569 2.56848 R16 2.42819 0.00908 0.00361 0.01170 0.01531 2.44350 R17 2.53799 0.03718 0.06413 -0.01203 0.05210 2.59009 R18 2.54207 0.03191 0.06178 -0.02034 0.04144 2.58351 R19 1.85416 0.02421 0.04592 -0.00659 0.03933 1.89349 R20 1.85284 0.02392 0.04628 -0.00908 0.03719 1.89003 R21 1.85477 0.02380 0.04660 -0.00962 0.03698 1.89175 R22 1.85435 0.02484 0.04676 -0.00670 0.04006 1.89440 R23 1.77223 0.03661 0.05851 -0.00336 0.05516 1.82739 A1 1.87682 0.00113 0.00425 0.00918 0.01335 1.89017 A2 1.88222 0.00128 0.00471 0.00502 0.00965 1.89188 A3 1.86049 -0.00050 0.00093 0.00080 0.00155 1.86204 A4 1.91101 0.00007 -0.00491 0.01226 0.00593 1.91694 A5 1.85986 -0.00175 -0.01736 -0.00830 -0.02563 1.83423 A6 1.90894 0.00341 0.04005 0.01693 0.05608 1.96502 A7 2.03843 -0.00032 -0.00307 -0.02127 -0.02467 2.01375 A8 1.88117 0.00083 0.01132 0.01385 0.02359 1.90475 A9 1.86151 -0.00195 -0.02188 -0.01179 -0.03279 1.82872 A10 1.97872 -0.00199 -0.00357 -0.00774 -0.01134 1.96739 A11 1.89447 -0.00045 -0.01036 0.00791 -0.00240 1.89207 A12 1.91496 0.00092 0.00440 -0.00256 0.00180 1.91675 A13 1.88830 0.00149 0.00377 0.00832 0.01203 1.90034 A14 1.91873 0.00026 0.00381 -0.00754 -0.00377 1.91496 A15 1.86484 -0.00014 0.00210 0.00262 0.00471 1.86956 A16 1.91078 -0.00770 -0.03793 0.00359 -0.03427 1.87651 A17 1.91299 0.00246 0.00666 0.01072 0.01686 1.92985 A18 1.92224 0.00264 0.01554 0.00342 0.01893 1.94118 A19 1.93071 0.00168 0.00156 -0.00946 -0.00801 1.92271 A20 1.91411 0.00281 0.01779 -0.01269 0.00547 1.91958 A21 1.87278 -0.00167 -0.00222 0.00441 0.00173 1.87451 A22 2.10394 0.00212 0.00834 0.02710 0.03463 2.13857 A23 2.07137 -0.01665 -0.05057 -0.01278 -0.06416 2.00722 A24 2.10738 0.01453 0.04178 -0.01141 0.02957 2.13695 A25 2.01060 -0.01973 -0.08505 -0.00914 -0.09418 1.91642 A26 2.05634 -0.03692 -0.14525 -0.02392 -0.16917 1.88717 A27 2.04995 0.00660 0.01420 0.01345 0.02765 2.07760 A28 2.16882 -0.00306 0.00207 -0.01560 -0.01354 2.15528 A29 2.06440 -0.00354 -0.01622 0.00214 -0.01409 2.05030 A30 2.07507 -0.00267 -0.01272 -0.00188 -0.01480 2.06027 A31 2.12107 0.00306 0.01055 0.00282 0.01316 2.13424 A32 2.08684 -0.00041 0.00206 -0.00149 0.00037 2.08720 A33 2.12397 0.00420 0.01918 0.00257 0.02165 2.14562 A34 2.07869 -0.00340 -0.01601 -0.01335 -0.02947 2.04923 A35 2.08048 -0.00081 -0.00319 0.01062 0.00732 2.08781 A36 1.99528 -0.02075 -0.09443 -0.05939 -0.15382 1.84146 D1 3.03921 0.00207 0.03131 0.04325 0.07503 3.11424 D2 -1.02448 0.00054 0.01221 0.01918 0.03185 -0.99263 D3 0.98149 -0.00099 -0.00220 0.00936 0.00637 0.98787 D4 1.03891 0.00145 0.02584 0.03526 0.06147 1.10038 D5 -3.02478 -0.00008 0.00674 0.01120 0.01830 -3.00649 D6 -1.01881 -0.00160 -0.00767 0.00137 -0.00719 -1.02599 D7 -2.94700 -0.00257 0.06731 -0.20884 -0.14167 -3.08866 D8 -0.84831 -0.00227 0.06247 -0.19777 -0.13539 -0.98369 D9 1.18365 -0.00218 0.06157 -0.19157 -0.13012 1.05353 D10 1.22145 -0.00006 0.09693 -0.19236 -0.09551 1.12594 D11 -2.96304 0.00023 0.09209 -0.18129 -0.08924 -3.05228 D12 -0.93108 0.00033 0.09119 -0.17509 -0.08396 -1.01505 D13 -0.87201 0.00205 0.11872 -0.17358 -0.05471 -0.92672 D14 1.22668 0.00235 0.11388 -0.16252 -0.04843 1.17825 D15 -3.02455 0.00244 0.11298 -0.15631 -0.04316 -3.06771 D16 1.19825 0.00097 -0.00302 0.02436 0.02134 1.21958 D17 -1.90984 0.00081 0.03049 -0.07417 -0.04390 -1.95375 D18 -2.94348 -0.00055 -0.02575 0.01944 -0.00612 -2.94961 D19 0.23161 -0.00070 0.00776 -0.07909 -0.07136 0.16025 D20 -0.83957 -0.00116 -0.02999 0.01462 -0.01522 -0.85480 D21 2.33552 -0.00132 0.00353 -0.08392 -0.08047 2.25506 D22 -3.07095 -0.00099 -0.07551 -0.04002 -0.11548 3.09676 D23 1.09157 0.00026 -0.05716 -0.03739 -0.09445 0.99712 D24 -0.96498 -0.00076 -0.06742 -0.05128 -0.11896 -1.08394 D25 1.11005 -0.00020 -0.06278 -0.05085 -0.11352 0.99653 D26 -1.01061 0.00106 -0.04442 -0.04823 -0.09249 -1.10310 D27 -3.06717 0.00004 -0.05469 -0.06211 -0.11699 3.09902 D28 -0.92049 -0.00102 -0.06945 -0.05459 -0.12395 -1.04444 D29 -3.04115 0.00023 -0.05109 -0.05197 -0.10292 3.13911 D30 1.18548 -0.00079 -0.06136 -0.06585 -0.12743 1.05805 D31 3.04955 0.00085 0.01332 0.01930 0.03235 3.08190 D32 -1.12369 -0.00002 -0.00264 0.02895 0.02655 -1.09714 D33 0.93865 0.00068 0.00636 0.02078 0.02717 0.96582 D34 -3.13081 -0.00100 -0.02662 0.02856 0.00158 -3.12923 D35 0.04435 -0.00091 0.00688 -0.07093 -0.06369 -0.01934 D36 -3.07762 -0.00034 -0.00472 -0.00082 -0.00554 -3.08316 D37 -3.13686 0.00107 0.02182 0.00428 0.02616 -3.11069 D38 0.01078 0.00068 0.01451 0.00634 0.02078 0.03156 D39 0.04883 -0.00047 -0.00687 -0.00509 -0.01198 0.03685 D40 -3.07119 0.00041 0.00029 0.02484 0.02510 -3.04610 D41 -3.09844 -0.00011 0.00014 -0.00710 -0.00693 -3.10537 D42 0.06473 0.00078 0.00729 0.02284 0.03015 0.09487 D43 -3.07286 0.00044 0.00519 0.00410 0.00923 -3.06363 D44 0.05959 -0.00022 -0.00092 -0.01581 -0.01679 0.04280 D45 0.07483 0.00001 -0.00241 0.00614 0.00379 0.07862 D46 -3.07591 -0.00065 -0.00853 -0.01376 -0.02223 -3.09814 Item Value Threshold Converged? Maximum Force 0.104243 0.002500 NO RMS Force 0.014946 0.001667 NO Maximum Displacement 0.436247 0.010000 NO RMS Displacement 0.141593 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479020 0.000000 3 C 2.463813 1.531599 0.000000 4 C 3.833979 2.544675 1.524883 0.000000 5 C 2.379459 1.518195 2.577592 3.143194 0.000000 6 O 4.824246 3.742908 2.362709 1.403241 4.419161 7 N 6.026646 4.801388 3.585709 2.260253 5.262320 8 C 6.967840 5.868190 4.506558 3.390591 6.395171 9 N 8.258676 7.085123 5.796526 4.552065 7.504669 10 N 6.958598 6.090967 4.594430 3.875829 6.770697 11 O 2.936905 2.402604 3.709155 4.207800 1.216840 12 O 3.293237 2.402509 2.749617 3.012056 1.327771 13 H 1.019794 2.043186 3.343524 4.574762 2.520098 14 H 1.018979 2.043788 2.670452 4.067234 3.273292 15 H 2.159070 1.104288 2.161951 2.732727 2.092762 16 H 2.660861 2.147920 1.098031 2.148168 3.494245 17 H 2.712905 2.163143 1.094061 2.155934 2.823216 18 H 4.131801 2.783714 2.173443 1.102983 3.485060 19 H 4.197396 2.831097 2.179283 1.099905 2.854368 20 H 8.491778 7.213751 6.064258 4.676942 7.521592 21 H 9.048734 7.940120 6.588050 5.434995 8.385042 22 H 7.856999 7.052398 5.541033 4.874934 7.748578 23 H 6.139130 5.404393 3.876453 3.451645 6.172750 24 H 3.994716 3.207729 3.709550 3.855416 1.839747 6 7 8 9 10 6 O 0.000000 7 N 1.359179 0.000000 8 C 2.147769 1.293045 0.000000 9 N 3.445137 2.295870 1.370618 0.000000 10 N 2.475201 2.343465 1.367135 2.340213 0.000000 11 O 5.545110 6.298781 7.484120 8.532772 7.937757 12 O 4.072280 4.794657 5.840775 6.894853 6.223011 13 H 5.687914 6.819836 7.833616 9.088689 7.908630 14 H 4.905200 6.154929 7.016468 8.327890 6.907327 15 H 4.008913 4.910979 6.054001 7.188092 6.423441 16 H 2.580975 3.869245 4.624802 5.946070 4.520722 17 H 2.613851 3.862060 4.605964 5.922618 4.498087 18 H 2.062197 2.556272 3.751062 4.762041 4.406663 19 H 2.057626 2.493202 3.673585 4.679830 4.330876 20 H 3.803429 2.481852 2.043030 1.001992 3.241937 21 H 4.231593 3.210810 2.084042 1.000160 2.563797 22 H 3.472894 3.250445 2.087914 2.572575 1.001072 23 H 2.113095 2.549447 2.033703 3.238745 1.002476 24 H 4.908027 5.486631 6.537519 7.494745 6.997301 11 12 13 14 15 11 O 0.000000 12 O 2.230905 0.000000 13 H 2.622468 3.642335 0.000000 14 H 3.834613 4.168448 1.635561 0.000000 15 H 2.603432 3.128465 2.415258 2.429429 0.000000 16 H 4.529524 3.823888 3.589022 2.432061 2.522143 17 H 4.017044 2.613374 3.646891 3.046085 3.068829 18 H 4.349639 3.658081 4.740910 4.250639 2.511840 19 H 3.860904 2.391021 4.824169 4.656908 3.101337 20 H 8.460713 6.934114 9.250258 8.615065 7.213197 21 H 9.443732 7.728066 9.915232 9.084885 8.091449 22 H 8.923709 7.172114 8.825230 7.760853 7.393690 23 H 7.365937 5.689553 7.117265 6.058437 5.829003 24 H 2.241116 0.967012 4.156064 4.936274 3.821993 16 17 18 19 20 16 H 0.000000 17 H 1.763468 0.000000 18 H 2.514218 3.075683 0.000000 19 H 3.074109 2.515935 1.775387 0.000000 20 H 6.305248 6.293798 4.737153 4.673285 0.000000 21 H 6.675705 6.626405 5.697445 5.585505 1.730304 22 H 5.396687 5.390648 5.378304 5.319502 3.566565 23 H 3.732343 3.696802 4.102352 4.022073 4.058090 24 H 4.781225 3.555112 4.422239 3.083020 7.455518 21 22 23 24 21 H 0.000000 22 H 2.394997 0.000000 23 H 3.556840 1.731815 0.000000 24 H 8.328682 7.932756 6.522776 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.285883 1.639438 0.062827 2 6 0 -2.355169 0.597035 -0.421598 3 6 0 -0.926944 0.929517 0.020468 4 6 0 0.099996 -0.066394 -0.507568 5 6 0 -2.913641 -0.710222 0.111415 6 8 0 1.366269 0.371666 -0.090745 7 7 0 2.312844 -0.525602 -0.473202 8 6 0 3.453731 -0.127671 -0.012777 9 7 0 4.578254 -0.856273 -0.301186 10 7 0 3.607752 0.992112 0.756262 11 8 0 -3.947663 -1.198199 -0.304969 12 8 0 -2.170354 -1.301171 1.039466 13 1 0 -4.223427 1.409438 -0.265945 14 1 0 -3.032033 2.524873 -0.372928 15 1 0 -2.377453 0.485811 -1.520045 16 1 0 -0.673580 1.931481 -0.350405 17 1 0 -0.876128 0.968046 1.112669 18 1 0 0.059054 -0.118290 -1.608569 19 1 0 -0.092895 -1.078719 -0.123143 20 1 0 4.480089 -1.660774 -0.890363 21 1 0 5.471086 -0.639621 0.094078 22 1 0 4.502114 1.328882 1.054337 23 1 0 2.779980 1.503029 0.998572 24 1 0 -2.641420 -2.113849 1.269170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3764237 0.3268846 0.3038825 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 725.0709427952 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.363053236 A.U. after 13 cycles Convg = 0.7147D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.053685527 RMS 0.006470469 Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.36D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00228 0.00252 0.00761 0.01368 0.02115 Eigenvalues --- 0.02549 0.03228 0.03233 0.03269 0.03284 Eigenvalues --- 0.03296 0.03300 0.03450 0.03972 0.04210 Eigenvalues --- 0.04665 0.04672 0.04757 0.04909 0.05390 Eigenvalues --- 0.05699 0.07143 0.08262 0.11534 0.12175 Eigenvalues --- 0.13772 0.15633 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16011 0.16103 0.17495 0.18241 Eigenvalues --- 0.21808 0.22060 0.24308 0.25000 0.25000 Eigenvalues --- 0.25282 0.25469 0.26939 0.27636 0.31800 Eigenvalues --- 0.34280 0.34300 0.34317 0.34360 0.34656 Eigenvalues --- 0.35876 0.36741 0.43889 0.44000 0.51944 Eigenvalues --- 0.60851 0.61008 0.61110 0.61981 0.67861 Eigenvalues --- 0.72687 0.74453 0.75907 0.86141 0.95986 Eigenvalues --- 1.016151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.624 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.12839 -0.12839 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.18244023 RMS(Int)= 0.02114250 Iteration 2 RMS(Cart)= 0.05602875 RMS(Int)= 0.00073811 Iteration 3 RMS(Cart)= 0.00132228 RMS(Int)= 0.00033299 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00033299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79494 -0.00128 0.00014 -0.00270 -0.00255 2.79239 R2 1.92713 -0.00008 -0.00015 -0.00037 -0.00052 1.92661 R3 1.92559 0.00033 -0.00016 0.00023 0.00006 1.92565 R4 2.89430 0.00207 -0.00186 0.00184 -0.00002 2.89428 R5 2.86897 0.00776 0.00427 0.02167 0.02594 2.89491 R6 2.08680 0.00011 0.00073 0.00159 0.00232 2.08912 R7 2.88161 0.00237 -0.00170 0.00272 0.00102 2.88263 R8 2.07498 0.00015 0.00024 0.00071 0.00094 2.07592 R9 2.06748 0.00028 -0.00012 0.00018 0.00006 2.06754 R10 2.65174 0.00934 0.00453 0.01997 0.02450 2.67624 R11 2.08434 0.00013 0.00023 0.00001 0.00024 2.08458 R12 2.07852 -0.00276 0.00015 -0.00580 -0.00564 2.07288 R13 2.29949 -0.00222 -0.00154 -0.00615 -0.00769 2.29181 R14 2.50912 0.01841 0.00539 0.02438 0.02977 2.53889 R15 2.56848 0.05369 0.01033 0.05364 0.06397 2.63245 R16 2.44350 0.01154 0.00117 0.01242 0.01358 2.45708 R17 2.59009 0.00581 0.00397 0.01142 0.01539 2.60548 R18 2.58351 0.00363 0.00316 0.00771 0.01087 2.59438 R19 1.89349 0.00367 0.00299 0.00849 0.01148 1.90497 R20 1.89003 0.00351 0.00283 0.00782 0.01066 1.90068 R21 1.89175 0.00350 0.00282 0.00779 0.01060 1.90235 R22 1.89440 0.00309 0.00305 0.00788 0.01093 1.90534 R23 1.82739 0.00976 0.00420 0.01597 0.02017 1.84756 A1 1.89017 0.00006 0.00102 0.00258 0.00358 1.89376 A2 1.89188 0.00116 0.00074 0.00604 0.00676 1.89864 A3 1.86204 -0.00047 0.00012 -0.00143 -0.00135 1.86069 A4 1.91694 -0.00099 0.00045 -0.00243 -0.00201 1.91492 A5 1.83423 -0.00269 -0.00195 -0.01041 -0.01236 1.82187 A6 1.96502 0.00073 0.00427 -0.00140 0.00277 1.96779 A7 2.01375 0.00519 -0.00188 0.02119 0.01930 2.03305 A8 1.90475 -0.00162 0.00180 -0.00537 -0.00369 1.90107 A9 1.82872 -0.00046 -0.00250 -0.00131 -0.00378 1.82495 A10 1.96739 0.00714 -0.00086 0.02254 0.02148 1.98887 A11 1.89207 -0.00214 -0.00018 -0.01670 -0.01677 1.87530 A12 1.91675 -0.00273 0.00014 0.00143 0.00111 1.91786 A13 1.90034 -0.00360 0.00092 -0.02229 -0.02120 1.87914 A14 1.91496 -0.00023 -0.00029 0.01534 0.01480 1.92976 A15 1.86956 0.00125 0.00036 -0.00221 -0.00178 1.86778 A16 1.87651 -0.00001 -0.00261 -0.00539 -0.00798 1.86853 A17 1.92985 0.00034 0.00128 0.00470 0.00588 1.93573 A18 1.94118 0.00090 0.00144 0.00926 0.01065 1.95183 A19 1.92271 -0.00081 -0.00061 -0.00978 -0.01038 1.91233 A20 1.91958 -0.00045 0.00042 -0.00307 -0.00261 1.91697 A21 1.87451 0.00001 0.00013 0.00408 0.00409 1.87860 A22 2.13857 -0.00199 0.00264 0.00391 0.00464 2.14321 A23 2.00722 0.00346 -0.00488 0.00297 -0.00381 2.00341 A24 2.13695 -0.00136 0.00225 -0.00355 -0.00319 2.13376 A25 1.91642 0.00201 -0.00717 -0.00925 -0.01642 1.90000 A26 1.88717 0.01982 -0.01288 0.02816 0.01528 1.90245 A27 2.07760 -0.00273 0.00210 -0.00402 -0.00191 2.07569 A28 2.15528 0.00596 -0.00103 0.01457 0.01354 2.16882 A29 2.05030 -0.00324 -0.00107 -0.01055 -0.01163 2.03868 A30 2.06027 0.00026 -0.00113 -0.00087 -0.00223 2.05804 A31 2.13424 0.00023 0.00100 0.00117 0.00194 2.13618 A32 2.08720 -0.00057 0.00003 -0.00213 -0.00234 2.08487 A33 2.14562 -0.00023 0.00165 0.00089 0.00245 2.14807 A34 2.04923 -0.00043 -0.00224 -0.00681 -0.00915 2.04008 A35 2.08781 0.00063 0.00056 0.00526 0.00573 2.09354 A36 1.84146 0.00330 -0.01171 -0.00873 -0.02044 1.82102 D1 3.11424 -0.00212 0.00571 -0.00923 -0.00349 3.11076 D2 -0.99263 0.00190 0.00243 0.00849 0.01095 -0.98168 D3 0.98787 0.00017 0.00049 0.00033 0.00078 0.98865 D4 1.10038 -0.00220 0.00468 -0.01207 -0.00738 1.09300 D5 -3.00649 0.00182 0.00139 0.00565 0.00706 -2.99943 D6 -1.02599 0.00009 -0.00055 -0.00250 -0.00311 -1.02911 D7 -3.08866 0.00242 -0.01079 0.29415 0.28340 -2.80527 D8 -0.98369 0.00097 -0.01031 0.26903 0.25870 -0.72500 D9 1.05353 -0.00027 -0.00991 0.25764 0.24772 1.30125 D10 1.12594 0.00316 -0.00727 0.29524 0.28800 1.41393 D11 -3.05228 0.00171 -0.00679 0.27012 0.26329 -2.78898 D12 -1.01505 0.00047 -0.00639 0.25872 0.25232 -0.76273 D13 -0.92672 0.00159 -0.00417 0.28721 0.28309 -0.64363 D14 1.17825 0.00014 -0.00369 0.26209 0.25839 1.43664 D15 -3.06771 -0.00110 -0.00329 0.25070 0.24741 -2.82029 D16 1.21958 -0.00187 0.00162 -0.05183 -0.05020 1.16938 D17 -1.95375 0.00208 -0.00334 0.06377 0.06049 -1.89325 D18 -2.94961 -0.00193 -0.00047 -0.04961 -0.05014 -2.99974 D19 0.16025 0.00202 -0.00543 0.06598 0.06056 0.22081 D20 -0.85480 -0.00128 -0.00116 -0.04498 -0.04618 -0.90098 D21 2.25506 0.00267 -0.00613 0.07062 0.06452 2.31957 D22 3.09676 -0.00104 -0.00879 -0.08291 -0.09183 3.00493 D23 0.99712 -0.00025 -0.00719 -0.07042 -0.07770 0.91943 D24 -1.08394 -0.00107 -0.00906 -0.08460 -0.09383 -1.17777 D25 0.99653 -0.00045 -0.00864 -0.06105 -0.06969 0.92684 D26 -1.10310 0.00034 -0.00704 -0.04855 -0.05556 -1.15866 D27 3.09902 -0.00048 -0.00891 -0.06274 -0.07170 3.02732 D28 -1.04444 0.00024 -0.00944 -0.05423 -0.06353 -1.10796 D29 3.13911 0.00103 -0.00784 -0.04173 -0.04939 3.08972 D30 1.05805 0.00021 -0.00970 -0.05592 -0.06553 0.99252 D31 3.08190 0.00063 0.00246 0.01653 0.01896 3.10086 D32 -1.09714 0.00057 0.00202 0.01323 0.01530 -1.08184 D33 0.96582 -0.00019 0.00207 0.01041 0.01247 0.97829 D34 -3.12923 -0.00233 0.00012 -0.06851 -0.06815 3.08580 D35 -0.01934 0.00161 -0.00485 0.04712 0.04203 0.02269 D36 -3.08316 0.00005 -0.00042 0.00054 0.00012 -3.08305 D37 -3.11069 0.00012 0.00199 0.00480 0.00680 -3.10389 D38 0.03156 0.00006 0.00158 0.00390 0.00548 0.03704 D39 0.03685 -0.00047 -0.00091 -0.01050 -0.01140 0.02545 D40 -3.04610 0.00104 0.00191 0.02585 0.02775 -3.01834 D41 -3.10537 -0.00041 -0.00053 -0.00965 -0.01017 -3.11554 D42 0.09487 0.00110 0.00230 0.02670 0.02898 0.12386 D43 -3.06363 0.00037 0.00070 0.00816 0.00886 -3.05477 D44 0.04280 -0.00049 -0.00128 -0.01351 -0.01479 0.02801 D45 0.07862 0.00031 0.00029 0.00728 0.00757 0.08618 D46 -3.09814 -0.00055 -0.00169 -0.01440 -0.01609 -3.11423 Item Value Threshold Converged? Maximum Force 0.053686 0.002500 NO RMS Force 0.006470 0.001667 NO Maximum Displacement 1.073694 0.010000 NO RMS Displacement 0.231847 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477669 0.000000 3 C 2.460966 1.531589 0.000000 4 C 3.815613 2.563158 1.525424 0.000000 5 C 2.378045 1.531920 2.604851 3.355336 0.000000 6 O 4.784485 3.756893 2.366434 1.416204 4.612840 7 N 6.013568 4.842338 3.613970 2.285118 5.548360 8 C 6.971882 5.924821 4.557703 3.430602 6.673023 9 N 8.259407 7.140908 5.847464 4.590484 7.816475 10 N 7.004236 6.181113 4.685165 3.945101 7.017510 11 O 2.912154 2.414594 3.732704 4.408048 1.212771 12 O 3.272003 2.424372 2.796874 3.401787 1.343523 13 H 1.019520 2.044305 3.342601 4.566588 2.510544 14 H 1.019013 2.047341 2.669153 3.957948 3.278294 15 H 2.160766 1.105514 2.160123 2.646110 2.102508 16 H 2.533395 2.135749 1.098530 2.133255 3.485401 17 H 2.828809 2.163964 1.094093 2.167159 2.755167 18 H 4.020723 2.780003 2.178265 1.103111 3.716461 19 H 4.300057 2.903989 2.185096 1.096919 3.175797 20 H 8.475539 7.255678 6.099951 4.703375 7.851616 21 H 9.068222 8.008247 6.652667 5.482462 8.691959 22 H 7.910904 7.150762 5.642918 4.949785 7.998067 23 H 6.198028 5.501111 3.975225 3.525063 6.383097 24 H 3.956682 3.228879 3.766516 4.285723 1.847009 6 7 8 9 10 6 O 0.000000 7 N 1.393032 0.000000 8 C 2.193325 1.300232 0.000000 9 N 3.496789 2.307790 1.378762 0.000000 10 N 2.533756 2.363356 1.372886 2.343750 0.000000 11 O 5.734376 6.590256 7.767186 8.857974 8.183354 12 O 4.436297 5.324134 6.338122 7.463304 6.618131 13 H 5.659478 6.817208 7.845182 9.095701 7.959202 14 H 4.768456 6.008379 6.893527 8.181209 6.859749 15 H 3.948491 4.830083 6.003619 7.114269 6.444036 16 H 2.529674 3.849941 4.620553 5.945056 4.550969 17 H 2.655296 3.929641 4.709600 6.028829 4.648630 18 H 2.066151 2.555532 3.763717 4.767094 4.453035 19 H 2.064715 2.509026 3.698817 4.705711 4.378505 20 H 3.851133 2.492094 2.053936 1.008069 3.252307 21 H 4.290154 3.227925 2.097259 1.005799 2.567602 22 H 3.536393 3.273807 2.099220 2.574859 1.006682 23 H 2.159023 2.567057 2.037997 3.246730 1.008261 24 H 5.333785 6.123348 7.143611 8.203963 7.470044 11 12 13 14 15 11 O 0.000000 12 O 2.239430 0.000000 13 H 2.585669 3.614345 0.000000 14 H 3.817658 4.160601 1.634549 0.000000 15 H 2.629591 3.168814 2.420184 2.437883 0.000000 16 H 4.523208 3.806754 3.492569 2.318149 2.612428 17 H 3.953338 2.470420 3.734697 3.207756 3.051511 18 H 4.581090 4.082206 4.642403 4.016928 2.410580 19 H 4.172998 2.969377 4.940069 4.656130 3.003412 20 H 8.811564 7.554993 9.240591 8.436172 7.105161 21 H 9.763706 8.273010 9.939646 8.965057 8.037914 22 H 9.172100 7.563372 8.882056 7.723843 7.425711 23 H 7.571187 6.000035 7.180640 6.049999 5.880659 24 H 2.234350 0.977687 4.102515 4.912688 3.866337 16 17 18 19 20 16 H 0.000000 17 H 1.762737 0.000000 18 H 2.523306 3.086329 0.000000 19 H 3.064022 2.513494 1.775747 0.000000 20 H 6.296737 6.378661 4.729051 4.689304 0.000000 21 H 6.689098 6.748681 5.714636 5.613906 1.739245 22 H 5.438741 5.558745 5.427550 5.372881 3.575608 23 H 3.766194 3.856199 4.156950 4.074985 4.071974 24 H 4.771347 3.425460 4.909218 3.717878 8.239970 21 22 23 24 21 H 0.000000 22 H 2.395377 0.000000 23 H 3.566390 1.744562 0.000000 24 H 9.011239 8.404191 6.886530 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.162207 1.708165 -0.086892 2 6 0 -2.308880 0.552732 -0.433753 3 6 0 -0.905510 0.754422 0.145591 4 6 0 0.166535 -0.107314 -0.513989 5 6 0 -3.089629 -0.663271 0.074723 6 8 0 1.416178 0.321515 -0.003957 7 7 0 2.421126 -0.478443 -0.543110 8 6 0 3.561645 -0.133794 -0.022497 9 7 0 4.708575 -0.769259 -0.448782 10 7 0 3.711389 0.835312 0.938350 11 8 0 -4.145916 -1.014062 -0.406959 12 8 0 -2.563213 -1.257662 1.158531 13 1 0 -4.081277 1.568915 -0.505631 14 1 0 -2.770677 2.545634 -0.515536 15 1 0 -2.226965 0.394094 -1.524755 16 1 0 -0.631799 1.806426 -0.012954 17 1 0 -0.921651 0.587224 1.226713 18 1 0 0.152433 0.017125 -1.609968 19 1 0 0.022639 -1.173223 -0.298670 20 1 0 4.620785 -1.467646 -1.170414 21 1 0 5.601796 -0.619749 -0.011250 22 1 0 4.609411 1.139006 1.277077 23 1 0 2.870886 1.283770 1.268548 24 1 0 -3.199114 -1.966969 1.378497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4299087 0.3034685 0.2891930 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.8666256957 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.366625464 A.U. after 15 cycles Convg = 0.6157D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026094673 RMS 0.002885347 Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.26D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00354 0.00761 0.01374 0.02520 Eigenvalues --- 0.02553 0.03185 0.03233 0.03267 0.03270 Eigenvalues --- 0.03296 0.03302 0.03619 0.03971 0.04211 Eigenvalues --- 0.04584 0.04605 0.04755 0.04952 0.05434 Eigenvalues --- 0.05649 0.07216 0.08480 0.11571 0.12375 Eigenvalues --- 0.13744 0.15936 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16011 0.16280 0.18097 0.18407 Eigenvalues --- 0.22046 0.22567 0.24015 0.24999 0.25056 Eigenvalues --- 0.25272 0.25462 0.26936 0.27644 0.32057 Eigenvalues --- 0.34290 0.34308 0.34320 0.34364 0.34823 Eigenvalues --- 0.35877 0.37908 0.43887 0.44001 0.49208 Eigenvalues --- 0.60847 0.61010 0.61107 0.61693 0.65761 Eigenvalues --- 0.72700 0.75481 0.75919 0.84557 0.95815 Eigenvalues --- 0.993691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.74580 0.26591 -0.25914 0.43177 -0.18435 Cosine: 0.700 > 0.670 Length: 1.012 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.09440898 RMS(Int)= 0.00189377 Iteration 2 RMS(Cart)= 0.00410615 RMS(Int)= 0.00010392 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00010386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010386 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79239 -0.00138 0.00105 -0.00336 -0.00230 2.79009 R2 1.92661 -0.00001 0.00002 -0.00012 -0.00010 1.92651 R3 1.92565 0.00005 -0.00013 0.00030 0.00017 1.92583 R4 2.89428 0.00046 0.00054 0.00252 0.00306 2.89735 R5 2.89491 -0.00140 -0.00576 0.00421 -0.00155 2.89336 R6 2.08912 -0.00013 -0.00053 -0.00022 -0.00075 2.08837 R7 2.88263 -0.00064 0.00024 -0.00022 0.00002 2.88265 R8 2.07592 -0.00020 -0.00023 -0.00021 -0.00044 2.07548 R9 2.06754 -0.00052 0.00008 -0.00068 -0.00060 2.06694 R10 2.67624 0.00041 -0.00384 0.00430 0.00046 2.67670 R11 2.08458 -0.00102 0.00081 -0.00277 -0.00196 2.08262 R12 2.07288 0.00137 0.00255 -0.00118 0.00137 2.07425 R13 2.29181 0.00126 0.00607 -0.00467 0.00141 2.29321 R14 2.53889 0.00628 0.00104 0.00493 0.00597 2.54486 R15 2.63245 0.02609 -0.00119 0.01924 0.01804 2.65049 R16 2.45708 -0.00248 -0.00040 -0.00353 -0.00392 2.45316 R17 2.60548 -0.00259 0.00714 -0.01008 -0.00295 2.60254 R18 2.59438 -0.00283 0.00758 -0.00950 -0.00191 2.59246 R19 1.90497 -0.00180 0.00364 -0.00582 -0.00218 1.90279 R20 1.90068 -0.00169 0.00419 -0.00603 -0.00184 1.89884 R21 1.90235 -0.00186 0.00413 -0.00603 -0.00190 1.90046 R22 1.90534 -0.00166 0.00407 -0.00638 -0.00230 1.90303 R23 1.84756 -0.00031 0.00374 -0.00388 -0.00014 1.84742 A1 1.89376 0.00002 -0.00156 0.00102 -0.00053 1.89323 A2 1.89864 -0.00020 -0.00194 0.00178 -0.00014 1.89849 A3 1.86069 0.00020 -0.00009 0.00163 0.00157 1.86226 A4 1.91492 0.00092 0.00093 0.00049 0.00168 1.91660 A5 1.82187 0.00159 0.00636 -0.00347 0.00288 1.82476 A6 1.96779 -0.00088 -0.00777 0.00636 -0.00123 1.96656 A7 2.03305 -0.00317 -0.00367 -0.00185 -0.00544 2.02761 A8 1.90107 0.00101 -0.00144 0.00422 0.00306 1.90413 A9 1.82495 0.00040 0.00475 -0.00586 -0.00131 1.82364 A10 1.98887 -0.00258 -0.00579 0.00424 -0.00150 1.98737 A11 1.87530 0.00125 0.00637 -0.00031 0.00603 1.88133 A12 1.91786 0.00099 -0.00086 -0.00046 -0.00119 1.91667 A13 1.87914 0.00116 0.00554 -0.00216 0.00334 1.88248 A14 1.92976 -0.00008 -0.00455 -0.00001 -0.00449 1.92527 A15 1.86778 -0.00059 -0.00009 -0.00172 -0.00183 1.86595 A16 1.86853 0.00046 0.00531 -0.00751 -0.00218 1.86635 A17 1.93573 -0.00007 -0.00167 0.00168 0.00017 1.93590 A18 1.95183 -0.00047 -0.00475 0.00357 -0.00115 1.95067 A19 1.91233 0.00016 0.00407 -0.00168 0.00242 1.91475 A20 1.91697 -0.00021 -0.00121 0.00155 0.00025 1.91722 A21 1.87860 0.00013 -0.00183 0.00232 0.00057 1.87917 A22 2.14321 -0.00055 -0.00575 0.00238 -0.00305 2.14016 A23 2.00341 -0.00058 0.00152 0.00081 0.00264 2.00605 A24 2.13376 0.00133 0.00495 -0.00252 0.00274 2.13650 A25 1.90000 0.00083 0.01303 -0.01614 -0.00311 1.89689 A26 1.90245 0.00196 0.00861 0.00234 0.01095 1.91340 A27 2.07569 -0.00259 0.00119 -0.01361 -0.01242 2.06327 A28 2.16882 0.00133 -0.00552 0.01806 0.01254 2.18136 A29 2.03868 0.00126 0.00432 -0.00445 -0.00013 2.03855 A30 2.05804 0.00063 0.00163 -0.00005 0.00129 2.05933 A31 2.13618 -0.00059 -0.00049 -0.00411 -0.00488 2.13130 A32 2.08487 -0.00021 -0.00047 -0.00107 -0.00183 2.08304 A33 2.14807 -0.00063 -0.00202 -0.00119 -0.00328 2.14479 A34 2.04008 0.00066 0.00469 -0.00203 0.00260 2.04268 A35 2.09354 -0.00009 -0.00243 0.00146 -0.00105 2.09250 A36 1.82102 0.00518 0.01646 0.01300 0.02947 1.85049 D1 3.11076 0.00132 -0.00556 0.00836 0.00271 3.11347 D2 -0.98168 -0.00099 -0.00520 0.00424 -0.00109 -0.98277 D3 0.98865 -0.00003 -0.00006 -0.00170 -0.00157 0.98708 D4 1.09300 0.00118 -0.00364 0.00493 0.00121 1.09422 D5 -2.99943 -0.00112 -0.00329 0.00081 -0.00259 -3.00202 D6 -1.02911 -0.00016 0.00185 -0.00514 -0.00307 -1.03217 D7 -2.80527 -0.00121 -0.09323 -0.01754 -0.11077 -2.91604 D8 -0.72500 -0.00047 -0.08550 -0.01786 -0.10335 -0.82835 D9 1.30125 0.00005 -0.08248 -0.02032 -0.10279 1.19846 D10 1.41393 -0.00184 -0.09999 -0.01213 -0.11213 1.30181 D11 -2.78898 -0.00111 -0.09225 -0.01246 -0.10471 -2.89369 D12 -0.76273 -0.00059 -0.08923 -0.01492 -0.10415 -0.86688 D13 -0.64363 -0.00104 -0.10266 -0.00649 -0.10917 -0.75280 D14 1.43664 -0.00031 -0.09492 -0.00682 -0.10175 1.33489 D15 -2.82029 0.00022 -0.09190 -0.00928 -0.10119 -2.92148 D16 1.16938 0.00074 0.01450 -0.00831 0.00624 1.17562 D17 -1.89325 -0.00203 -0.02243 -0.01753 -0.04004 -1.93329 D18 -2.99974 0.00117 0.01853 -0.01135 0.00721 -2.99253 D19 0.22081 -0.00160 -0.01841 -0.02057 -0.03906 0.18174 D20 -0.90098 0.00086 0.01819 -0.01137 0.00693 -0.89405 D21 2.31957 -0.00191 -0.01874 -0.02060 -0.03935 2.28023 D22 3.00493 0.00089 0.04122 0.01129 0.05252 3.05745 D23 0.91943 0.00046 0.03385 0.01697 0.05083 0.97025 D24 -1.17777 0.00066 0.04021 0.01047 0.05076 -1.12702 D25 0.92684 0.00011 0.03303 0.01056 0.04357 0.97041 D26 -1.15866 -0.00032 0.02566 0.01624 0.04187 -1.11679 D27 3.02732 -0.00012 0.03202 0.00974 0.04181 3.06913 D28 -1.10796 0.00019 0.03245 0.01388 0.04628 -1.06168 D29 3.08972 -0.00024 0.02508 0.01956 0.04458 3.13430 D30 0.99252 -0.00004 0.03144 0.01306 0.04451 1.03703 D31 3.10086 0.00006 -0.00735 0.01332 0.00604 3.10691 D32 -1.08184 0.00034 -0.00351 0.00995 0.00633 -1.07551 D33 0.97829 0.00047 -0.00409 0.01269 0.00863 0.98691 D34 3.08580 0.00126 0.02359 -0.00047 0.02293 3.10873 D35 0.02269 -0.00140 -0.01326 -0.00988 -0.02295 -0.00025 D36 -3.08305 0.00037 0.00086 0.00572 0.00658 -3.07646 D37 -3.10389 0.00028 -0.00636 0.01509 0.00870 -3.09519 D38 0.03704 0.00025 -0.00454 0.01121 0.00668 0.04373 D39 0.02545 -0.00071 0.00422 -0.02196 -0.01772 0.00772 D40 -3.01834 0.00145 -0.00689 0.04030 0.03339 -2.98496 D41 -3.11554 -0.00068 0.00249 -0.01838 -0.01587 -3.13141 D42 0.12386 0.00148 -0.00862 0.04388 0.03524 0.15909 D43 -3.05477 0.00065 -0.00315 0.01939 0.01625 -3.03852 D44 0.02801 -0.00049 0.00390 -0.01522 -0.01131 0.01670 D45 0.08618 0.00062 -0.00132 0.01558 0.01425 0.10043 D46 -3.11423 -0.00053 0.00573 -0.01903 -0.01331 -3.12754 Item Value Threshold Converged? Maximum Force 0.026095 0.002500 NO RMS Force 0.002885 0.001667 NO Maximum Displacement 0.448591 0.010000 NO RMS Displacement 0.094351 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476451 0.000000 3 C 2.462769 1.533209 0.000000 4 C 3.831436 2.563277 1.525434 0.000000 5 C 2.379090 1.531100 2.601138 3.286404 0.000000 6 O 4.808071 3.759467 2.364731 1.416446 4.547762 7 N 6.046232 4.849552 3.620332 2.290503 5.464084 8 C 7.014589 5.938213 4.570947 3.438757 6.595993 9 N 8.292153 7.139628 5.850236 4.585323 7.713204 10 N 7.076124 6.222882 4.724812 3.973527 6.983106 11 O 2.914906 2.412502 3.729374 4.348076 1.213515 12 O 3.297164 2.428287 2.789456 3.258404 1.346682 13 H 1.019464 2.042825 3.344040 4.579694 2.512374 14 H 1.019105 2.046234 2.671402 4.010788 3.278971 15 H 2.158530 1.105119 2.163515 2.687115 2.100501 16 H 2.583078 2.141517 1.098296 2.135591 3.498673 17 H 2.780256 2.164287 1.093777 2.163692 2.787460 18 H 4.082017 2.800433 2.177616 1.102075 3.658474 19 H 4.269397 2.880039 2.184838 1.097644 3.060420 20 H 8.491562 7.237233 6.087991 4.685506 7.721533 21 H 9.106734 8.010256 6.659989 5.478405 8.587920 22 H 7.992063 7.196512 5.686002 4.976668 7.969237 23 H 6.281963 5.560636 4.031023 3.568877 6.382240 24 H 3.998794 3.245809 3.761677 4.135122 1.869801 6 7 8 9 10 6 O 0.000000 7 N 1.402581 0.000000 8 C 2.208121 1.298157 0.000000 9 N 3.504225 2.296189 1.377203 0.000000 10 N 2.564023 2.368406 1.371873 2.341468 0.000000 11 O 5.676565 6.510237 7.692568 8.752371 8.152299 12 O 4.294456 5.133959 6.159585 7.248689 6.501631 13 H 5.680885 6.847072 7.884589 9.123402 8.028297 14 H 4.834082 6.095846 6.993149 8.278049 6.981225 15 H 3.986546 4.884085 6.058747 7.156636 6.516767 16 H 2.550119 3.871745 4.661034 5.972655 4.631821 17 H 2.627716 3.918933 4.697662 6.014827 4.650789 18 H 2.067292 2.556827 3.768590 4.752965 4.480587 19 H 2.065656 2.515852 3.702887 4.697560 4.395764 20 H 3.849820 2.476703 2.052370 1.006913 3.249618 21 H 4.299441 3.214414 2.092293 1.004824 2.562485 22 H 3.564764 3.273958 2.095643 2.569932 1.005678 23 H 2.197091 2.579351 2.037685 3.244404 1.007042 24 H 5.172294 5.895977 6.920716 7.932996 7.313725 11 12 13 14 15 11 O 0.000000 12 O 2.244567 0.000000 13 H 2.589521 3.640121 0.000000 14 H 3.819942 4.180948 1.635535 0.000000 15 H 2.622966 3.159205 2.416804 2.436502 0.000000 16 H 4.533203 3.833352 3.530597 2.359828 2.578444 17 H 3.981070 2.537878 3.697654 3.142418 3.062625 18 H 4.532363 3.942602 4.703856 4.123972 2.470438 19 H 4.065667 2.747744 4.903921 4.667552 3.041683 20 H 8.676759 7.303444 9.250810 8.521015 7.135736 21 H 9.656028 8.056878 9.972421 9.071241 8.083354 22 H 9.145340 7.456414 8.960325 7.854639 7.497709 23 H 7.575105 5.934595 7.262650 6.172553 5.963916 24 H 2.268600 0.977614 4.152121 4.949372 3.871989 16 17 18 19 20 16 H 0.000000 17 H 1.761102 0.000000 18 H 2.509368 3.083388 0.000000 19 H 3.067115 2.524510 1.775866 0.000000 20 H 6.304022 6.356250 4.701460 4.669249 0.000000 21 H 6.731073 6.733292 5.705624 5.599111 1.736477 22 H 5.524884 5.567018 5.450259 5.389323 3.569984 23 H 3.866111 3.867714 4.200471 4.107229 4.069780 24 H 4.802037 3.487185 4.760771 3.481077 7.926722 21 22 23 24 21 H 0.000000 22 H 2.391050 0.000000 23 H 3.560244 1.742111 0.000000 24 H 8.733044 8.254453 6.790285 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.239310 1.677644 -0.034794 2 6 0 -2.343652 0.573386 -0.432685 3 6 0 -0.927606 0.837935 0.092251 4 6 0 0.136235 -0.069555 -0.517383 5 6 0 -3.033298 -0.689147 0.091400 6 8 0 1.387758 0.370890 -0.021383 7 7 0 2.391515 -0.469642 -0.524585 8 6 0 3.538105 -0.130905 -0.018820 9 7 0 4.660766 -0.809507 -0.438129 10 7 0 3.726060 0.862238 0.908744 11 8 0 -4.086632 -1.092837 -0.355970 12 8 0 -2.402923 -1.297525 1.114169 13 1 0 -4.166830 1.494738 -0.416316 14 1 0 -2.909524 2.539517 -0.467219 15 1 0 -2.302668 0.431625 -1.527907 16 1 0 -0.666633 1.875829 -0.154575 17 1 0 -0.915456 0.757597 1.183007 18 1 0 0.127776 -0.001969 -1.617351 19 1 0 -0.022526 -1.121466 -0.247010 20 1 0 4.544566 -1.536145 -1.125419 21 1 0 5.554197 -0.689884 0.005881 22 1 0 4.637103 1.157221 1.215947 23 1 0 2.905995 1.352388 1.227148 24 1 0 -2.963558 -2.059081 1.362059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3860799 0.3090358 0.2921660 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 715.9037586379 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.368130224 A.U. after 13 cycles Convg = 0.4650D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018957670 RMS 0.002050300 Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 3.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00300 0.00761 0.01289 0.02237 Eigenvalues --- 0.02575 0.02817 0.03233 0.03268 0.03273 Eigenvalues --- 0.03297 0.03307 0.03622 0.03977 0.04205 Eigenvalues --- 0.04604 0.04610 0.04757 0.04993 0.05457 Eigenvalues --- 0.05646 0.07226 0.08487 0.11540 0.12360 Eigenvalues --- 0.13732 0.15754 0.15990 0.16000 0.16002 Eigenvalues --- 0.16008 0.16015 0.16240 0.17828 0.18356 Eigenvalues --- 0.22112 0.22436 0.24409 0.24957 0.25016 Eigenvalues --- 0.25279 0.26047 0.26985 0.27769 0.32666 Eigenvalues --- 0.34293 0.34303 0.34333 0.34418 0.34688 Eigenvalues --- 0.35884 0.39397 0.43888 0.44000 0.54385 Eigenvalues --- 0.60855 0.61000 0.61109 0.61598 0.64752 Eigenvalues --- 0.72845 0.73893 0.76771 0.80816 0.94855 Eigenvalues --- 0.970811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.71942 -0.71942 Cosine: 0.954 > 0.500 Length: 1.049 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.09670757 RMS(Int)= 0.00314922 Iteration 2 RMS(Cart)= 0.00453977 RMS(Int)= 0.00121262 Iteration 3 RMS(Cart)= 0.00001064 RMS(Int)= 0.00121260 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00121260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79009 -0.00085 -0.00166 -0.00496 -0.00662 2.78347 R2 1.92651 -0.00001 -0.00008 -0.00027 -0.00034 1.92617 R3 1.92583 -0.00003 0.00013 -0.00002 0.00011 1.92594 R4 2.89735 -0.00117 0.00220 -0.00645 -0.00425 2.89310 R5 2.89336 -0.00101 -0.00111 0.00372 0.00260 2.89596 R6 2.08837 0.00001 -0.00054 0.00034 -0.00019 2.08818 R7 2.88265 -0.00033 0.00001 -0.00041 -0.00039 2.88226 R8 2.07548 0.00012 -0.00032 0.00093 0.00061 2.07609 R9 2.06694 -0.00007 -0.00043 0.00002 -0.00041 2.06653 R10 2.67670 0.00032 0.00033 0.00889 0.00922 2.68591 R11 2.08262 -0.00038 -0.00141 -0.00209 -0.00350 2.07912 R12 2.07425 0.00035 0.00099 -0.00140 -0.00042 2.07383 R13 2.29321 -0.00065 0.00101 -0.00382 -0.00281 2.29040 R14 2.54486 0.00231 0.00429 0.01556 0.01985 2.56471 R15 2.65049 0.01896 0.01298 0.05384 0.06683 2.71732 R16 2.45316 -0.00162 -0.00282 -0.00145 -0.00427 2.44889 R17 2.60254 -0.00021 -0.00212 0.00382 0.00170 2.60424 R18 2.59246 -0.00223 -0.00138 -0.00176 -0.00314 2.58932 R19 1.90279 -0.00075 -0.00157 0.00098 -0.00059 1.90220 R20 1.89884 -0.00047 -0.00132 0.00171 0.00039 1.89923 R21 1.90046 -0.00087 -0.00136 0.00060 -0.00076 1.89969 R22 1.90303 -0.00041 -0.00166 0.00159 -0.00007 1.90297 R23 1.84742 -0.00107 -0.00010 0.00397 0.00387 1.85129 A1 1.89323 0.00000 -0.00038 0.00074 0.00036 1.89359 A2 1.89849 0.00012 -0.00010 0.00406 0.00395 1.90244 A3 1.86226 -0.00000 0.00113 0.00044 0.00156 1.86382 A4 1.91660 0.00030 0.00121 0.00132 0.00255 1.91915 A5 1.82476 0.00111 0.00207 0.00680 0.00889 1.83364 A6 1.96656 -0.00039 -0.00088 -0.00061 -0.00150 1.96506 A7 2.02761 -0.00171 -0.00391 -0.00571 -0.00964 2.01797 A8 1.90413 0.00040 0.00220 -0.00155 0.00062 1.90475 A9 1.82364 0.00024 -0.00094 -0.00016 -0.00112 1.82252 A10 1.98737 -0.00137 -0.00108 -0.00039 -0.00149 1.98588 A11 1.88133 0.00045 0.00434 0.00001 0.00435 1.88568 A12 1.91667 0.00037 -0.00086 -0.00359 -0.00446 1.91220 A13 1.88248 0.00065 0.00240 0.00071 0.00311 1.88558 A14 1.92527 0.00015 -0.00323 0.00087 -0.00238 1.92289 A15 1.86595 -0.00017 -0.00132 0.00269 0.00139 1.86734 A16 1.86635 0.00058 -0.00157 -0.00058 -0.00215 1.86419 A17 1.93590 -0.00008 0.00012 0.00158 0.00170 1.93760 A18 1.95067 -0.00045 -0.00083 -0.00115 -0.00198 1.94869 A19 1.91475 -0.00017 0.00174 -0.00393 -0.00218 1.91257 A20 1.91722 -0.00010 0.00018 -0.00043 -0.00026 1.91696 A21 1.87917 0.00021 0.00041 0.00432 0.00473 1.88391 A22 2.14016 0.00026 -0.00220 0.00288 0.00044 2.14059 A23 2.00605 -0.00154 0.00190 -0.00878 -0.00712 1.99893 A24 2.13650 0.00129 0.00197 0.00471 0.00644 2.14294 A25 1.89689 0.00040 -0.00224 -0.00732 -0.00956 1.88733 A26 1.91340 -0.00485 0.00788 -0.02756 -0.01969 1.89372 A27 2.06327 0.00093 -0.00893 0.00179 -0.00715 2.05612 A28 2.18136 -0.00241 0.00902 -0.00612 0.00290 2.18426 A29 2.03855 0.00148 -0.00009 0.00433 0.00423 2.04278 A30 2.05933 -0.00004 0.00093 -0.00664 -0.01233 2.04700 A31 2.13130 -0.00015 -0.00351 -0.00821 -0.01831 2.11298 A32 2.08304 -0.00018 -0.00132 -0.00774 -0.01610 2.06694 A33 2.14479 -0.00035 -0.00236 -0.00567 -0.01005 2.13474 A34 2.04268 0.00036 0.00187 -0.00054 -0.00070 2.04198 A35 2.09250 -0.00013 -0.00075 -0.00101 -0.00383 2.08867 A36 1.85049 -0.00025 0.02120 -0.00373 0.01747 1.86795 D1 3.11347 0.00060 0.00195 0.00198 0.00392 3.11739 D2 -0.98277 -0.00059 -0.00078 0.00009 -0.00068 -0.98345 D3 0.98708 0.00014 -0.00113 0.00345 0.00233 0.98941 D4 1.09422 0.00054 0.00087 -0.00110 -0.00024 1.09397 D5 -3.00202 -0.00066 -0.00186 -0.00299 -0.00485 -3.00687 D6 -1.03217 0.00007 -0.00221 0.00036 -0.00184 -1.03401 D7 -2.91604 -0.00037 -0.07969 -0.05280 -0.13249 -3.04853 D8 -0.82835 -0.00009 -0.07435 -0.05215 -0.12650 -0.95485 D9 1.19846 0.00016 -0.07395 -0.05086 -0.12482 1.07364 D10 1.30181 -0.00089 -0.08067 -0.05880 -0.13946 1.16235 D11 -2.89369 -0.00061 -0.07533 -0.05814 -0.13346 -3.02715 D12 -0.86688 -0.00036 -0.07493 -0.05685 -0.13178 -0.99866 D13 -0.75280 -0.00039 -0.07854 -0.05374 -0.13227 -0.88507 D14 1.33489 -0.00011 -0.07320 -0.05308 -0.12628 1.20862 D15 -2.92148 0.00014 -0.07280 -0.05179 -0.12459 -3.04608 D16 1.17562 -0.00018 0.00449 -0.06218 -0.05769 1.11793 D17 -1.93329 -0.00056 -0.02880 -0.02171 -0.05049 -1.98379 D18 -2.99253 -0.00002 0.00519 -0.05896 -0.05380 -3.04634 D19 0.18174 -0.00040 -0.02810 -0.01850 -0.04661 0.13513 D20 -0.89405 -0.00034 0.00498 -0.06438 -0.05940 -0.95345 D21 2.28023 -0.00072 -0.02831 -0.02391 -0.05220 2.22802 D22 3.05745 0.00024 0.03779 -0.01777 0.02001 3.07747 D23 0.97025 0.00014 0.03657 -0.01355 0.02301 0.99327 D24 -1.12702 0.00023 0.03652 -0.01934 0.01717 -1.10985 D25 0.97041 0.00008 0.03135 -0.01802 0.01332 0.98373 D26 -1.11679 -0.00002 0.03013 -0.01380 0.01632 -1.10047 D27 3.06913 0.00007 0.03008 -0.01960 0.01047 3.07960 D28 -1.06168 -0.00017 0.03329 -0.02212 0.01117 -1.05051 D29 3.13430 -0.00027 0.03207 -0.01790 0.01417 -3.13471 D30 1.03703 -0.00018 0.03202 -0.02370 0.00833 1.04536 D31 3.10691 0.00018 0.00435 0.02644 0.03078 3.13769 D32 -1.07551 0.00033 0.00455 0.02578 0.03033 -1.04518 D33 0.98691 0.00043 0.00621 0.02843 0.03464 1.02155 D34 3.10873 0.00020 0.01650 -0.02221 -0.00568 3.10306 D35 -0.00025 -0.00016 -0.01651 0.01820 0.00165 0.00140 D36 -3.07646 0.00033 0.00474 0.01513 0.01987 -3.05659 D37 -3.09519 0.00028 0.00626 0.01952 0.02577 -3.06942 D38 0.04373 0.00026 0.00481 0.01710 0.02191 0.06564 D39 0.00772 -0.00094 -0.01275 -0.05641 -0.06807 -0.06035 D40 -2.98496 0.00196 0.02402 0.11969 0.14265 -2.84231 D41 -3.13141 -0.00091 -0.01142 -0.05417 -0.06453 3.08725 D42 0.15909 0.00199 0.02535 0.12192 0.14619 0.30529 D43 -3.03852 0.00095 0.01169 0.05837 0.06989 -2.96863 D44 0.01670 -0.00058 -0.00814 -0.03826 -0.04620 -0.02950 D45 0.10043 0.00093 0.01025 0.05598 0.06604 0.16647 D46 -3.12754 -0.00061 -0.00957 -0.04065 -0.05005 3.10559 Item Value Threshold Converged? Maximum Force 0.018958 0.002500 NO RMS Force 0.002050 0.001667 NO Maximum Displacement 0.463840 0.010000 NO RMS Displacement 0.097344 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472948 0.000000 3 C 2.460274 1.530961 0.000000 4 C 3.837839 2.559973 1.525227 0.000000 5 C 2.385596 1.532477 2.592566 3.195968 0.000000 6 O 4.820394 3.760252 2.366514 1.421323 4.480620 7 N 6.085601 4.871731 3.650427 2.315214 5.389070 8 C 7.040218 5.947670 4.585397 3.448760 6.518365 9 N 8.321992 7.153873 5.868540 4.602730 7.634578 10 N 7.086182 6.217238 4.722837 3.965094 6.907631 11 O 2.897290 2.412776 3.723559 4.291515 1.212026 12 O 3.331818 2.432580 2.767434 3.061128 1.357188 13 H 1.019283 2.039860 3.341187 4.584159 2.520833 14 H 1.019162 2.045931 2.672678 4.063453 3.285997 15 H 2.154316 1.105016 2.161932 2.735650 2.100741 16 H 2.640608 2.143040 1.098621 2.137965 3.505580 17 H 2.716122 2.158890 1.093560 2.161624 2.825206 18 H 4.135311 2.807802 2.177260 1.100224 3.551504 19 H 4.231429 2.867356 2.183075 1.097423 2.936693 20 H 8.517076 7.245713 6.100614 4.698005 7.619504 21 H 9.118082 8.004221 6.660511 5.474034 8.473797 22 H 7.992979 7.182655 5.674489 4.962439 7.898611 23 H 6.281967 5.545895 4.019190 3.547940 6.317112 24 H 4.039491 3.260483 3.744304 3.941299 1.892170 6 7 8 9 10 6 O 0.000000 7 N 1.437944 0.000000 8 C 2.220294 1.295896 0.000000 9 N 3.521013 2.290133 1.378102 0.000000 10 N 2.553957 2.366714 1.370211 2.343864 0.000000 11 O 5.632359 6.462590 7.637877 8.699685 8.091239 12 O 4.132540 4.930835 5.964406 7.043211 6.333267 13 H 5.691819 6.882293 7.907443 9.151034 8.036098 14 H 4.886737 6.189342 7.070411 8.362392 7.035362 15 H 4.021901 4.949335 6.107961 7.214390 6.542039 16 H 2.559299 3.901791 4.683809 5.988108 4.657147 17 H 2.620716 3.954013 4.709334 6.038021 4.630508 18 H 2.068544 2.554913 3.767090 4.750307 4.477989 19 H 2.069530 2.546264 3.712810 4.728846 4.370443 20 H 3.863012 2.457741 2.045534 1.006600 3.245612 21 H 4.299836 3.193285 2.082939 1.005030 2.564220 22 H 3.546476 3.264946 2.088207 2.567753 1.005274 23 H 2.171339 2.578663 2.035742 3.245698 1.007008 24 H 4.999481 5.663937 6.691812 7.686154 7.114609 11 12 13 14 15 11 O 0.000000 12 O 2.256597 0.000000 13 H 2.571251 3.680163 0.000000 14 H 3.810172 4.208143 1.636385 0.000000 15 H 2.642265 3.147496 2.413255 2.435890 0.000000 16 H 4.536886 3.841144 3.573240 2.416325 2.529115 17 H 4.000456 2.616155 3.647156 3.056464 3.065590 18 H 4.468070 3.718217 4.753555 4.243153 2.528003 19 H 3.984597 2.463073 4.866668 4.679544 3.116735 20 H 8.605532 7.055141 9.274027 8.610601 7.198615 21 H 9.564442 7.805579 9.980562 9.148248 8.129722 22 H 9.086969 7.306296 8.959679 7.891385 7.506969 23 H 7.518861 5.801469 7.260439 6.205253 5.968914 24 H 2.301740 0.979660 4.204527 4.984341 3.879247 16 17 18 19 20 16 H 0.000000 17 H 1.762095 0.000000 18 H 2.506203 3.081035 0.000000 19 H 3.068029 2.523332 1.777258 0.000000 20 H 6.312492 6.374600 4.694519 4.697192 0.000000 21 H 6.751585 6.722715 5.701755 5.582422 1.728151 22 H 5.530522 5.543967 5.434506 5.369681 3.566474 23 H 3.886928 3.835469 4.187435 4.068085 4.062742 24 H 4.814136 3.557263 4.533319 3.198790 7.630057 21 22 23 24 21 H 0.000000 22 H 2.411557 0.000000 23 H 3.560567 1.739800 0.000000 24 H 8.428964 8.075035 6.634874 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.298347 1.645433 0.016208 2 6 0 -2.373862 0.591660 -0.435973 3 6 0 -0.952379 0.904571 0.038700 4 6 0 0.100018 -0.064408 -0.490314 5 6 0 -2.974619 -0.716992 0.088436 6 8 0 1.360476 0.408925 -0.034942 7 7 0 2.375774 -0.489336 -0.514504 8 6 0 3.515827 -0.123890 -0.018445 9 7 0 4.642151 -0.805960 -0.425067 10 7 0 3.695295 0.896813 0.877901 11 8 0 -4.050039 -1.136860 -0.280605 12 8 0 -2.227437 -1.340841 1.034212 13 1 0 -4.231647 1.427479 -0.330758 14 1 0 -3.025666 2.530794 -0.408611 15 1 0 -2.370866 0.472370 -1.534527 16 1 0 -0.691656 1.913347 -0.309674 17 1 0 -0.928146 0.927770 1.131746 18 1 0 0.092404 -0.093325 -1.590132 19 1 0 -0.068851 -1.085069 -0.124156 20 1 0 4.509557 -1.587044 -1.046009 21 1 0 5.499110 -0.749907 0.097010 22 1 0 4.606977 1.240726 1.125158 23 1 0 2.876151 1.415425 1.150131 24 1 0 -2.725399 -2.136650 1.314311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3788886 0.3150523 0.2953580 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 717.3387982838 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.369935737 A.U. after 13 cycles Convg = 0.4594D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006032181 RMS 0.001330847 Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 4.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00416 0.00707 0.00763 0.01591 Eigenvalues --- 0.02600 0.02882 0.03239 0.03268 0.03298 Eigenvalues --- 0.03313 0.03463 0.03702 0.03979 0.04208 Eigenvalues --- 0.04574 0.04650 0.04753 0.05031 0.05491 Eigenvalues --- 0.05655 0.07189 0.08473 0.11541 0.12347 Eigenvalues --- 0.13729 0.15865 0.15978 0.16000 0.16001 Eigenvalues --- 0.16008 0.16047 0.16397 0.18307 0.18629 Eigenvalues --- 0.22120 0.22542 0.24597 0.24996 0.25131 Eigenvalues --- 0.25468 0.26701 0.26955 0.27818 0.33678 Eigenvalues --- 0.34306 0.34311 0.34338 0.34401 0.35520 Eigenvalues --- 0.36085 0.39877 0.43890 0.43999 0.58554 Eigenvalues --- 0.60858 0.61013 0.61091 0.62403 0.71527 Eigenvalues --- 0.74358 0.75050 0.78189 0.85144 0.94475 Eigenvalues --- 0.991791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.787 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.21807 -0.21807 Cosine: 0.787 > 0.500 Length: 1.276 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.08104782 RMS(Int)= 0.02476077 Iteration 2 RMS(Cart)= 0.02666240 RMS(Int)= 0.00789127 Iteration 3 RMS(Cart)= 0.00216823 RMS(Int)= 0.00758958 Iteration 4 RMS(Cart)= 0.00008488 RMS(Int)= 0.00758936 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00758936 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00758936 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78347 0.00013 -0.00144 -0.01006 -0.01151 2.77196 R2 1.92617 0.00002 -0.00007 -0.00062 -0.00069 1.92547 R3 1.92594 -0.00016 0.00002 -0.00035 -0.00032 1.92561 R4 2.89310 0.00118 -0.00093 0.00301 0.00209 2.89518 R5 2.89596 -0.00029 0.00057 0.00919 0.00976 2.90572 R6 2.08818 0.00037 -0.00004 0.00186 0.00181 2.08999 R7 2.88226 0.00090 -0.00009 0.00186 0.00178 2.88404 R8 2.07609 -0.00003 0.00013 0.00036 0.00050 2.07659 R9 2.06653 0.00044 -0.00009 0.00011 0.00002 2.06655 R10 2.68591 -0.00187 0.00201 0.01594 0.01795 2.70386 R11 2.07912 0.00060 -0.00076 -0.00356 -0.00433 2.07480 R12 2.07383 -0.00124 -0.00009 -0.00387 -0.00396 2.06987 R13 2.29040 -0.00074 -0.00061 -0.00554 -0.00616 2.28424 R14 2.56471 -0.00603 0.00433 0.03098 0.03531 2.60002 R15 2.71732 0.00044 0.01457 0.11631 0.13088 2.84820 R16 2.44889 0.00269 -0.00093 0.00141 0.00048 2.44937 R17 2.60424 0.00071 0.00037 0.00728 0.00765 2.61188 R18 2.58932 -0.00187 -0.00068 -0.00388 -0.00457 2.58476 R19 1.90220 0.00038 -0.00013 0.00321 0.00308 1.90528 R20 1.89923 0.00082 0.00008 0.00512 0.00520 1.90443 R21 1.89969 0.00002 -0.00017 0.00198 0.00181 1.90150 R22 1.90297 -0.00019 -0.00001 0.00240 0.00239 1.90535 R23 1.85129 -0.00335 0.00084 0.00696 0.00780 1.85909 A1 1.89359 0.00023 0.00008 0.00399 0.00405 1.89765 A2 1.90244 -0.00046 0.00086 0.00187 0.00272 1.90517 A3 1.86382 0.00009 0.00034 0.00401 0.00433 1.86815 A4 1.91915 -0.00038 0.00056 0.00127 0.00182 1.92098 A5 1.83364 -0.00222 0.00194 -0.00541 -0.00349 1.83016 A6 1.96506 0.00071 -0.00033 -0.00248 -0.00281 1.96225 A7 2.01797 0.00329 -0.00210 0.00973 0.00762 2.02560 A8 1.90475 -0.00131 0.00014 -0.00591 -0.00578 1.89897 A9 1.82252 0.00002 -0.00024 0.00295 0.00271 1.82523 A10 1.98588 0.00244 -0.00033 0.01274 0.01239 1.99827 A11 1.88568 -0.00093 0.00095 -0.00495 -0.00397 1.88171 A12 1.91220 -0.00085 -0.00097 -0.00214 -0.00320 1.90900 A13 1.88558 -0.00123 0.00068 -0.01187 -0.01116 1.87442 A14 1.92289 -0.00004 -0.00052 0.00605 0.00550 1.92839 A15 1.86734 0.00048 0.00030 -0.00099 -0.00068 1.86665 A16 1.86419 -0.00017 -0.00047 -0.00754 -0.00802 1.85617 A17 1.93760 -0.00025 0.00037 0.00096 0.00130 1.93891 A18 1.94869 0.00023 -0.00043 0.00211 0.00166 1.95035 A19 1.91257 0.00001 -0.00048 -0.00417 -0.00466 1.90791 A20 1.91696 0.00012 -0.00006 0.00076 0.00071 1.91767 A21 1.88391 0.00006 0.00103 0.00758 0.00860 1.89251 A22 2.14059 0.00007 0.00010 0.00177 0.00079 2.14139 A23 1.99893 0.00162 -0.00155 -0.00183 -0.00445 1.99447 A24 2.14294 -0.00168 0.00140 0.00317 0.00350 2.14643 A25 1.88733 -0.00045 -0.00208 -0.02187 -0.02396 1.86338 A26 1.89372 -0.00227 -0.00429 -0.02642 -0.03071 1.86301 A27 2.05612 0.00220 -0.00156 -0.00695 -0.00852 2.04760 A28 2.18426 -0.00123 0.00063 0.00938 0.01000 2.19427 A29 2.04278 -0.00096 0.00092 -0.00248 -0.00157 2.04121 A30 2.04700 -0.00076 -0.00269 -0.04452 -0.08018 1.96682 A31 2.11298 -0.00093 -0.00399 -0.05680 -0.09284 2.02014 A32 2.06694 -0.00002 -0.00351 -0.04742 -0.09899 1.96794 A33 2.13474 -0.00038 -0.00219 -0.02466 -0.03960 2.09515 A34 2.04198 -0.00039 -0.00015 -0.01369 -0.02674 2.01523 A35 2.08867 0.00025 -0.00083 -0.00991 -0.02532 2.06334 A36 1.86795 -0.00372 0.00381 0.00619 0.01000 1.87795 D1 3.11739 -0.00125 0.00086 0.00670 0.00756 3.12495 D2 -0.98345 0.00111 -0.00015 0.01582 0.01567 -0.96778 D3 0.98941 0.00021 0.00051 0.01507 0.01559 1.00500 D4 1.09397 -0.00124 -0.00005 -0.00125 -0.00131 1.09266 D5 -3.00687 0.00113 -0.00106 0.00787 0.00680 -3.00007 D6 -1.03401 0.00022 -0.00040 0.00712 0.00672 -1.02730 D7 -3.04853 0.00096 -0.02889 0.09579 0.06690 -2.98163 D8 -0.95485 0.00030 -0.02759 0.08539 0.05780 -0.89704 D9 1.07364 -0.00010 -0.02722 0.08030 0.05309 1.12674 D10 1.16235 0.00191 -0.03041 0.09530 0.06487 1.22723 D11 -3.02715 0.00125 -0.02910 0.08490 0.05578 -2.97137 D12 -0.99866 0.00084 -0.02874 0.07981 0.05107 -0.94759 D13 -0.88507 0.00073 -0.02884 0.08956 0.06072 -0.82435 D14 1.20862 0.00007 -0.02754 0.07916 0.05162 1.26024 D15 -3.04608 -0.00034 -0.02717 0.07407 0.04691 -2.99917 D16 1.11793 0.00029 -0.01258 -0.02418 -0.03679 1.08114 D17 -1.98379 -0.00002 -0.01101 -0.10985 -0.12083 -2.10462 D18 -3.04634 0.00019 -0.01173 -0.02060 -0.03237 -3.07871 D19 0.13513 -0.00011 -0.01016 -0.10627 -0.11642 0.01871 D20 -0.95345 0.00046 -0.01295 -0.02033 -0.03330 -0.98675 D21 2.22802 0.00015 -0.01138 -0.10600 -0.11734 2.11068 D22 3.07747 -0.00064 0.00436 -0.02488 -0.02055 3.05692 D23 0.99327 -0.00040 0.00502 -0.01576 -0.01078 0.98249 D24 -1.10985 -0.00046 0.00374 -0.02750 -0.02380 -1.13365 D25 0.98373 -0.00014 0.00290 -0.01838 -0.01547 0.96826 D26 -1.10047 0.00009 0.00356 -0.00927 -0.00570 -1.10617 D27 3.07960 0.00003 0.00228 -0.02101 -0.01872 3.06088 D28 -1.05051 -0.00000 0.00244 -0.01370 -0.01124 -1.06175 D29 -3.13471 0.00023 0.00309 -0.00459 -0.00147 -3.13618 D30 1.04536 0.00017 0.00182 -0.01633 -0.01449 1.03087 D31 3.13769 0.00036 0.00671 0.05710 0.06379 -3.08170 D32 -1.04518 -0.00003 0.00661 0.05149 0.05812 -0.98706 D33 1.02155 0.00012 0.00755 0.05868 0.06622 1.08778 D34 3.10306 0.00023 -0.00124 0.03636 0.03517 3.13822 D35 0.00140 -0.00013 0.00036 -0.04940 -0.04908 -0.04768 D36 -3.05659 0.00035 0.00433 0.03933 0.04366 -3.01293 D37 -3.06942 0.00067 0.00562 0.06601 0.07164 -2.99778 D38 0.06564 0.00060 0.00478 0.05710 0.06188 0.12751 D39 -0.06035 -0.00172 -0.01484 -0.14580 -0.14448 -0.20483 D40 -2.84231 0.00353 0.03111 0.32140 0.33641 -2.50590 D41 3.08725 -0.00165 -0.01407 -0.13767 -0.13564 2.95161 D42 0.30529 0.00360 0.03188 0.32953 0.34525 0.65054 D43 -2.96863 0.00194 0.01524 0.17051 0.18271 -2.78592 D44 -0.02950 -0.00094 -0.01008 -0.10180 -0.10878 -0.13829 D45 0.16647 0.00188 0.01440 0.16164 0.17295 0.33942 D46 3.10559 -0.00100 -0.01092 -0.11066 -0.11854 2.98706 Item Value Threshold Converged? Maximum Force 0.006032 0.002500 NO RMS Force 0.001331 0.001667 YES Maximum Displacement 0.348199 0.010000 NO RMS Displacement 0.085367 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466859 0.000000 3 C 2.457819 1.532066 0.000000 4 C 3.837170 2.571985 1.526168 0.000000 5 C 2.381790 1.537643 2.604089 3.257519 0.000000 6 O 4.811583 3.770700 2.367685 1.430823 4.539891 7 N 6.123466 4.924412 3.703292 2.358582 5.517607 8 C 7.063846 5.984062 4.619677 3.471233 6.614972 9 N 8.343065 7.198579 5.907649 4.640654 7.774423 10 N 7.110060 6.239784 4.745603 3.964156 6.941359 11 O 2.876874 2.415221 3.731450 4.355714 1.208769 12 O 3.397157 2.448853 2.779091 3.084299 1.375873 13 H 1.018916 2.037052 3.340605 4.589042 2.510402 14 H 1.018990 2.042319 2.671528 4.042118 3.284598 15 H 2.147739 1.105976 2.159324 2.721568 2.107984 16 H 2.611151 2.141230 1.098885 2.130628 3.510215 17 H 2.737232 2.157523 1.093569 2.166433 2.813492 18 H 4.115998 2.818377 2.177294 1.097935 3.622807 19 H 4.259898 2.892764 2.183496 1.095328 3.025687 20 H 8.481633 7.233665 6.082664 4.678859 7.710853 21 H 9.078763 7.962148 6.625279 5.413747 8.466070 22 H 7.968174 7.166817 5.657198 4.932209 7.920138 23 H 6.288211 5.542638 4.016315 3.512338 6.311722 24 H 4.110275 3.284529 3.760949 3.979433 1.918168 6 7 8 9 10 6 O 0.000000 7 N 1.507202 0.000000 8 C 2.253262 1.296152 0.000000 9 N 3.562424 2.287947 1.382149 0.000000 10 N 2.555835 2.370880 1.367794 2.344134 0.000000 11 O 5.694359 6.594638 7.739864 8.850052 8.127217 12 O 4.171359 5.038962 6.038133 7.174797 6.328459 13 H 5.689509 6.922529 7.933909 9.177286 8.060006 14 H 4.855123 6.185936 7.062596 8.329759 7.060599 15 H 4.015389 4.952199 6.109747 7.209612 6.556120 16 H 2.539515 3.922151 4.697575 5.982344 4.697340 17 H 2.628249 4.038689 4.765598 6.114202 4.648602 18 H 2.071699 2.544615 3.764098 4.743855 4.486206 19 H 2.076673 2.602127 3.731307 4.795557 4.324441 20 H 3.854796 2.385669 2.000492 1.008231 3.208778 21 H 4.270140 3.108621 2.033730 1.007782 2.549917 22 H 3.509629 3.239230 2.064334 2.548126 1.006232 23 H 2.125214 2.565572 2.018258 3.233722 1.008270 24 H 5.051535 5.792467 6.782203 7.850246 7.108165 11 12 13 14 15 11 O 0.000000 12 O 2.272629 0.000000 13 H 2.541763 3.737027 0.000000 14 H 3.793092 4.264874 1.638580 0.000000 15 H 2.659929 3.125893 2.414343 2.428299 0.000000 16 H 4.536802 3.853418 3.553364 2.388693 2.543730 17 H 3.983221 2.627938 3.660774 3.090168 3.060602 18 H 4.549579 3.736521 4.743966 4.194107 2.515317 19 H 4.081317 2.495955 4.901045 4.684389 3.104548 20 H 8.712556 7.130168 9.243943 8.519300 7.132809 21 H 9.562582 7.751647 9.938152 9.096140 8.057396 22 H 9.109837 7.316722 8.936467 7.850770 7.473777 23 H 7.513151 5.764564 7.265171 6.223437 5.962337 24 H 2.333048 0.983789 4.270799 5.047226 3.871228 16 17 18 19 20 16 H 0.000000 17 H 1.761868 0.000000 18 H 2.499589 3.083184 0.000000 19 H 3.061281 2.524096 1.779242 0.000000 20 H 6.254131 6.393859 4.631879 4.710094 0.000000 21 H 6.728670 6.700554 5.634169 5.483872 1.678741 22 H 5.502832 5.541548 5.394890 5.327084 3.536208 23 H 3.911173 3.826805 4.165276 3.986043 4.005635 24 H 4.830534 3.565853 4.572336 3.251676 7.743654 21 22 23 24 21 H 0.000000 22 H 2.488226 0.000000 23 H 3.538765 1.728762 0.000000 24 H 8.381243 8.094721 6.593586 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.280708 1.670624 -0.015237 2 6 0 -2.375672 0.591611 -0.425498 3 6 0 -0.957934 0.873096 0.082450 4 6 0 0.110101 -0.067281 -0.469077 5 6 0 -3.036138 -0.696048 0.094182 6 8 0 1.364565 0.417012 0.019835 7 7 0 2.433713 -0.453893 -0.588527 8 6 0 3.552557 -0.119430 -0.026093 9 7 0 4.711724 -0.662812 -0.547059 10 7 0 3.690403 0.739985 1.029020 11 8 0 -4.124969 -1.067079 -0.277173 12 8 0 -2.259630 -1.414876 0.973583 13 1 0 -4.212360 1.471242 -0.376432 14 1 0 -2.975373 2.543823 -0.442596 15 1 0 -2.342077 0.463642 -1.523532 16 1 0 -0.687436 1.893172 -0.223853 17 1 0 -0.954404 0.857020 1.175895 18 1 0 0.118880 -0.054651 -1.566904 19 1 0 -0.046225 -1.098907 -0.135830 20 1 0 4.531982 -1.411971 -1.197431 21 1 0 5.427599 -0.892566 0.124031 22 1 0 4.577658 1.179520 1.208157 23 1 0 2.852159 1.229367 1.301896 24 1 0 -2.773537 -2.209166 1.243479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3929280 0.3083197 0.2914178 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 713.6473423919 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.372304024 A.U. after 14 cycles Convg = 0.6989D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026035700 RMS 0.003652972 Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 7.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00440 0.00682 0.00773 0.01609 Eigenvalues --- 0.02595 0.03136 0.03244 0.03272 0.03368 Eigenvalues --- 0.03470 0.03675 0.03984 0.04206 0.04517 Eigenvalues --- 0.04576 0.04695 0.04750 0.05050 0.05531 Eigenvalues --- 0.05660 0.07207 0.08589 0.11516 0.12462 Eigenvalues --- 0.13690 0.15830 0.15933 0.16001 0.16006 Eigenvalues --- 0.16017 0.16054 0.16333 0.18355 0.18867 Eigenvalues --- 0.22131 0.23135 0.24594 0.25026 0.25303 Eigenvalues --- 0.25705 0.26587 0.27159 0.27857 0.34241 Eigenvalues --- 0.34307 0.34310 0.34347 0.34495 0.35858 Eigenvalues --- 0.36490 0.40455 0.43890 0.44001 0.58519 Eigenvalues --- 0.60893 0.61013 0.61120 0.62408 0.71830 Eigenvalues --- 0.74416 0.75507 0.78025 0.92208 0.95687 Eigenvalues --- 1.034791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.097 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02112058 RMS(Int)= 0.00065787 Iteration 2 RMS(Cart)= 0.00069163 RMS(Int)= 0.00026010 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00026010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77196 0.00340 0.00000 0.00589 0.00589 2.77785 R2 1.92547 0.00008 0.00000 0.00014 0.00014 1.92561 R3 1.92561 -0.00028 0.00000 -0.00039 -0.00039 1.92523 R4 2.89518 0.00037 0.00000 0.00252 0.00252 2.89771 R5 2.90572 -0.00332 0.00000 -0.00681 -0.00681 2.89891 R6 2.08999 0.00026 0.00000 0.00048 0.00048 2.09047 R7 2.88404 0.00017 0.00000 0.00010 0.00010 2.88414 R8 2.07659 -0.00015 0.00000 -0.00057 -0.00057 2.07602 R9 2.06655 0.00044 0.00000 0.00045 0.00045 2.06699 R10 2.70386 -0.00649 0.00000 -0.00779 -0.00779 2.69608 R11 2.07480 0.00112 0.00000 0.00165 0.00165 2.07644 R12 2.06987 -0.00004 0.00000 0.00114 0.00114 2.07101 R13 2.28424 0.00081 0.00000 0.00145 0.00145 2.28569 R14 2.60002 -0.01857 0.00000 -0.01288 -0.01288 2.58714 R15 2.84820 -0.02604 0.00000 -0.01055 -0.01055 2.83765 R16 2.44937 0.00269 0.00000 0.00301 0.00301 2.45238 R17 2.61188 0.00762 0.00000 0.00680 0.00680 2.61868 R18 2.58476 0.00046 0.00000 -0.00054 -0.00054 2.58422 R19 1.90528 0.00398 0.00000 0.00426 0.00426 1.90954 R20 1.90443 0.00508 0.00000 0.00559 0.00559 1.91002 R21 1.90150 0.00140 0.00000 0.00102 0.00102 1.90252 R22 1.90535 0.00051 0.00000 -0.00004 -0.00004 1.90532 R23 1.85909 -0.00745 0.00000 -0.00697 -0.00697 1.85212 A1 1.89765 0.00009 0.00000 0.00057 0.00057 1.89821 A2 1.90517 0.00009 0.00000 0.00027 0.00027 1.90543 A3 1.86815 -0.00014 0.00000 -0.00033 -0.00033 1.86783 A4 1.92098 -0.00103 0.00000 -0.00136 -0.00136 1.91962 A5 1.83016 -0.00013 0.00000 0.00161 0.00161 1.83177 A6 1.96225 0.00076 0.00000 0.00427 0.00427 1.96652 A7 2.02560 0.00143 0.00000 0.00088 0.00088 2.02648 A8 1.89897 -0.00014 0.00000 0.00097 0.00097 1.89993 A9 1.82523 -0.00081 0.00000 -0.00626 -0.00626 1.81897 A10 1.99827 -0.00029 0.00000 -0.00365 -0.00365 1.99462 A11 1.88171 -0.00043 0.00000 -0.00017 -0.00016 1.88154 A12 1.90900 0.00049 0.00000 0.00362 0.00362 1.91262 A13 1.87442 0.00031 0.00000 0.00304 0.00304 1.87747 A14 1.92839 -0.00004 0.00000 -0.00205 -0.00205 1.92634 A15 1.86665 -0.00004 0.00000 -0.00062 -0.00062 1.86603 A16 1.85617 0.00002 0.00000 0.00183 0.00183 1.85801 A17 1.93891 -0.00043 0.00000 -0.00310 -0.00311 1.93580 A18 1.95035 -0.00001 0.00000 -0.00122 -0.00123 1.94912 A19 1.90791 0.00024 0.00000 0.00285 0.00285 1.91076 A20 1.91767 0.00029 0.00000 0.00244 0.00244 1.92011 A21 1.89251 -0.00009 0.00000 -0.00253 -0.00254 1.88997 A22 2.14139 0.00165 0.00000 0.00339 0.00278 2.14416 A23 1.99447 0.00079 0.00000 0.00310 0.00249 1.99696 A24 2.14643 -0.00231 0.00000 -0.00393 -0.00454 2.14189 A25 1.86338 0.00058 0.00000 0.00483 0.00483 1.86821 A26 1.86301 0.00107 0.00000 0.01383 0.01383 1.87684 A27 2.04760 0.00314 0.00000 0.00526 0.00526 2.05285 A28 2.19427 0.00011 0.00000 0.00366 0.00365 2.19792 A29 2.04121 -0.00324 0.00000 -0.00882 -0.00883 2.03238 A30 1.96682 -0.00053 0.00000 -0.01189 -0.01240 1.95441 A31 2.02014 -0.00265 0.00000 -0.02376 -0.02426 1.99588 A32 1.96794 0.00038 0.00000 -0.01340 -0.01420 1.95374 A33 2.09515 -0.00204 0.00000 -0.01973 -0.02081 2.07434 A34 2.01523 -0.00030 0.00000 -0.00942 -0.01052 2.00472 A35 2.06334 0.00032 0.00000 -0.00915 -0.01045 2.05289 A36 1.87795 -0.00645 0.00000 -0.01701 -0.01701 1.86095 D1 3.12495 -0.00041 0.00000 0.00953 0.00953 3.13449 D2 -0.96778 0.00064 0.00000 0.01083 0.01083 -0.95694 D3 1.00500 -0.00003 0.00000 0.00635 0.00635 1.01134 D4 1.09266 -0.00035 0.00000 0.00946 0.00946 1.10212 D5 -3.00007 0.00071 0.00000 0.01076 0.01076 -2.98930 D6 -1.02730 0.00004 0.00000 0.00628 0.00628 -1.02102 D7 -2.98163 0.00034 0.00000 0.00954 0.00954 -2.97209 D8 -0.89704 0.00025 0.00000 0.01099 0.01099 -0.88605 D9 1.12674 0.00023 0.00000 0.01208 0.01208 1.13882 D10 1.22723 0.00031 0.00000 0.00787 0.00786 1.23509 D11 -2.97137 0.00022 0.00000 0.00932 0.00931 -2.96206 D12 -0.94759 0.00020 0.00000 0.01041 0.01041 -0.93718 D13 -0.82435 0.00053 0.00000 0.01463 0.01463 -0.80972 D14 1.26024 0.00044 0.00000 0.01608 0.01608 1.27632 D15 -2.99917 0.00042 0.00000 0.01717 0.01717 -2.98199 D16 1.08114 -0.00134 0.00000 -0.04598 -0.04601 1.03513 D17 -2.10462 0.00166 0.00000 0.01733 0.01736 -2.08726 D18 -3.07871 -0.00187 0.00000 -0.04598 -0.04601 -3.12472 D19 0.01871 0.00113 0.00000 0.01733 0.01736 0.03608 D20 -0.98675 -0.00179 0.00000 -0.04871 -0.04874 -1.03549 D21 2.11068 0.00121 0.00000 0.01460 0.01463 2.12531 D22 3.05692 -0.00048 0.00000 -0.00237 -0.00237 3.05455 D23 0.98249 -0.00055 0.00000 -0.00520 -0.00520 0.97729 D24 -1.13365 -0.00012 0.00000 0.00106 0.00105 -1.13259 D25 0.96826 0.00002 0.00000 -0.00204 -0.00204 0.96622 D26 -1.10617 -0.00005 0.00000 -0.00487 -0.00486 -1.11103 D27 3.06088 0.00038 0.00000 0.00139 0.00139 3.06227 D28 -1.06175 -0.00009 0.00000 -0.00194 -0.00194 -1.06369 D29 -3.13618 -0.00016 0.00000 -0.00477 -0.00477 -3.14094 D30 1.03087 0.00027 0.00000 0.00149 0.00149 1.03236 D31 -3.08170 0.00010 0.00000 0.00151 0.00151 -3.08019 D32 -0.98706 -0.00027 0.00000 0.00041 0.00041 -0.98665 D33 1.08778 -0.00006 0.00000 0.00051 0.00051 1.08829 D34 3.13822 -0.00122 0.00000 -0.02692 -0.02680 3.11142 D35 -0.04768 0.00191 0.00000 0.03681 0.03669 -0.01099 D36 -3.01293 0.00051 0.00000 0.01054 0.01054 -3.00239 D37 -2.99778 -0.00009 0.00000 -0.00045 -0.00047 -2.99825 D38 0.12751 0.00023 0.00000 0.00677 0.00679 0.13430 D39 -0.20483 0.00024 0.00000 0.00739 0.00767 -0.19716 D40 -2.50590 0.00285 0.00000 0.06309 0.06280 -2.44310 D41 2.95161 -0.00008 0.00000 0.00070 0.00099 2.95260 D42 0.65054 0.00253 0.00000 0.05641 0.05613 0.70666 D43 -2.78592 0.00270 0.00000 0.05566 0.05535 -2.73057 D44 -0.13829 -0.00141 0.00000 -0.02695 -0.02662 -0.16491 D45 0.33942 0.00308 0.00000 0.06298 0.06266 0.40208 D46 2.98706 -0.00103 0.00000 -0.01963 -0.01932 2.96774 Item Value Threshold Converged? Maximum Force 0.026036 0.002500 NO RMS Force 0.003653 0.001667 NO Maximum Displacement 0.079212 0.010000 NO RMS Displacement 0.021075 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469974 0.000000 3 C 2.460280 1.533401 0.000000 4 C 3.837518 2.570132 1.526221 0.000000 5 C 2.382803 1.534037 2.602877 3.257921 0.000000 6 O 4.811712 3.767609 2.366111 1.426702 4.537528 7 N 6.119598 4.918812 3.699246 2.354988 5.516031 8 C 7.072002 5.988005 4.625906 3.474845 6.618266 9 N 8.352057 7.203285 5.915972 4.646147 7.778992 10 N 7.138988 6.261455 4.768437 3.980301 6.956273 11 O 2.859782 2.414395 3.732875 4.371025 1.209536 12 O 3.386180 2.442117 2.778253 3.100952 1.369057 13 H 1.018991 2.040245 3.343503 4.590033 2.508287 14 H 1.018786 2.045102 2.678166 4.042743 3.283837 15 H 2.153656 1.106228 2.161397 2.714009 2.100165 16 H 2.607644 2.142051 1.098580 2.132735 3.507264 17 H 2.747767 2.161521 1.093805 2.165177 2.812465 18 H 4.108203 2.810717 2.175763 1.098806 3.618632 19 H 4.260974 2.888738 2.183129 1.095932 3.025089 20 H 8.472478 7.220932 6.075530 4.669556 7.701425 21 H 9.068458 7.941604 6.611678 5.392698 8.433909 22 H 7.987353 7.178268 5.669790 4.935781 7.931769 23 H 6.320822 5.568748 4.041976 3.530040 6.333643 24 H 4.080786 3.266553 3.755424 4.000512 1.898076 6 7 8 9 10 6 O 0.000000 7 N 1.501619 0.000000 8 C 2.261247 1.297745 0.000000 9 N 3.572442 2.296056 1.385748 0.000000 10 N 2.578726 2.374245 1.367509 2.340589 0.000000 11 O 5.702591 6.611146 7.757366 8.872062 8.149676 12 O 4.183210 5.059533 6.058196 7.199738 6.349295 13 H 5.689689 6.919444 7.941788 9.185814 8.087913 14 H 4.858138 6.181883 7.074108 8.341061 7.098147 15 H 4.007456 4.939900 6.107637 7.206661 6.574335 16 H 2.540999 3.919933 4.708690 5.995972 4.728685 17 H 2.627192 4.033788 4.770201 6.121550 4.667726 18 H 2.070829 2.545755 3.772526 4.753313 4.508359 19 H 2.075285 2.602966 3.733847 4.799755 4.334115 20 H 3.850680 2.383910 1.997386 1.010483 3.203442 21 H 4.262041 3.093849 2.024134 1.010738 2.539301 22 H 3.517932 3.227707 2.052400 2.531128 1.006772 23 H 2.145778 2.561661 2.011472 3.226975 1.008250 24 H 5.070290 5.827464 6.815310 7.891345 7.136536 11 12 13 14 15 11 O 0.000000 12 O 2.264406 0.000000 13 H 2.518524 3.720777 0.000000 14 H 3.777234 4.257020 1.638276 0.000000 15 H 2.670520 3.120357 2.423656 2.432856 0.000000 16 H 4.534978 3.849423 3.553588 2.391254 2.552120 17 H 3.975572 2.617664 3.668098 3.108296 3.063474 18 H 4.567359 3.753103 4.738100 4.183822 2.500884 19 H 4.097658 2.519404 4.900541 4.685334 3.090480 20 H 8.724154 7.147949 9.233872 8.509645 7.109337 21 H 9.544503 7.731700 9.924616 9.096750 8.031444 22 H 9.127812 7.340949 8.954630 7.874444 7.476777 23 H 7.539031 5.790600 7.297060 6.263290 5.984520 24 H 2.304645 0.980100 4.231971 5.021624 3.856471 16 17 18 19 20 16 H 0.000000 17 H 1.761409 0.000000 18 H 2.501856 3.081597 0.000000 19 H 3.062730 2.522287 1.778808 0.000000 20 H 6.250871 6.388338 4.623321 4.702312 0.000000 21 H 6.731370 6.682475 5.622659 5.449238 1.675087 22 H 5.517665 5.559530 5.396743 5.332575 3.520194 23 H 3.940982 3.851752 4.185408 4.001211 3.995715 24 H 4.820206 3.550638 4.594076 3.284582 7.781309 21 22 23 24 21 H 0.000000 22 H 2.499644 0.000000 23 H 3.525997 1.723779 0.000000 24 H 8.373592 8.129450 6.624928 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.284806 1.664021 -0.012084 2 6 0 -2.373797 0.587355 -0.426425 3 6 0 -0.958698 0.869491 0.092434 4 6 0 0.113521 -0.058174 -0.472486 5 6 0 -3.032281 -0.703711 0.076384 6 8 0 1.363379 0.420709 0.021481 7 7 0 2.435713 -0.429727 -0.596353 8 6 0 3.559151 -0.117341 -0.026754 9 7 0 4.720518 -0.653740 -0.559486 10 7 0 3.708931 0.706917 1.054100 11 8 0 -4.137732 -1.053593 -0.267910 12 8 0 -2.274241 -1.416171 0.966381 13 1 0 -4.216454 1.461557 -0.371781 14 1 0 -2.984280 2.539177 -0.438359 15 1 0 -2.333522 0.461922 -1.524781 16 1 0 -0.693975 1.896197 -0.195099 17 1 0 -0.955204 0.834212 1.185665 18 1 0 0.118252 -0.029094 -1.570897 19 1 0 -0.041806 -1.096044 -0.156627 20 1 0 4.526616 -1.381021 -1.233683 21 1 0 5.397891 -0.948924 0.130168 22 1 0 4.594539 1.163735 1.197649 23 1 0 2.875999 1.206322 1.324999 24 1 0 -2.809178 -2.193619 1.230981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4060295 0.3069011 0.2906439 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 713.4928867203 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.374116513 A.U. after 12 cycles Convg = 0.5247D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025633852 RMS 0.003136234 Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00426 0.00703 0.00789 0.01585 Eigenvalues --- 0.02485 0.03102 0.03249 0.03278 0.03406 Eigenvalues --- 0.03515 0.03912 0.03995 0.04213 0.04495 Eigenvalues --- 0.04541 0.04749 0.04924 0.05221 0.05549 Eigenvalues --- 0.05671 0.07215 0.08554 0.11507 0.12448 Eigenvalues --- 0.13702 0.15565 0.15944 0.15966 0.16004 Eigenvalues --- 0.16021 0.16055 0.16717 0.18464 0.18854 Eigenvalues --- 0.21576 0.22154 0.23900 0.24758 0.25156 Eigenvalues --- 0.25604 0.26026 0.27012 0.27895 0.30134 Eigenvalues --- 0.34304 0.34312 0.34329 0.34405 0.34668 Eigenvalues --- 0.36052 0.39029 0.43888 0.44000 0.54045 Eigenvalues --- 0.59906 0.60964 0.61020 0.61896 0.62991 Eigenvalues --- 0.72379 0.74554 0.77399 0.82110 0.95040 Eigenvalues --- 0.977891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.564 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.44763 -1.44763 Cosine: 0.564 > 0.500 Length: 1.772 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.05842858 RMS(Int)= 0.00431496 Iteration 2 RMS(Cart)= 0.00426312 RMS(Int)= 0.00213105 Iteration 3 RMS(Cart)= 0.00002894 RMS(Int)= 0.00213088 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00213088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77785 0.00099 0.00852 0.00271 0.01124 2.78909 R2 1.92561 -0.00003 0.00020 -0.00004 0.00016 1.92578 R3 1.92523 -0.00013 -0.00056 0.00011 -0.00045 1.92478 R4 2.89771 -0.00049 0.00365 -0.00388 -0.00023 2.89748 R5 2.89891 -0.00173 -0.00986 -0.00812 -0.01798 2.88093 R6 2.09047 0.00034 0.00069 0.00089 0.00158 2.09205 R7 2.88414 0.00023 0.00015 0.00260 0.00274 2.88688 R8 2.07602 -0.00008 -0.00083 -0.00066 -0.00149 2.07452 R9 2.06699 0.00023 0.00065 0.00024 0.00089 2.06788 R10 2.69608 -0.00448 -0.01127 -0.01525 -0.02652 2.66956 R11 2.07644 0.00075 0.00238 0.00309 0.00547 2.08191 R12 2.07101 -0.00010 0.00165 0.00107 0.00272 2.07373 R13 2.28569 0.00106 0.00210 0.00476 0.00686 2.29256 R14 2.58714 -0.01342 -0.01865 -0.02885 -0.04750 2.53965 R15 2.83765 -0.02563 -0.01527 -0.05876 -0.07403 2.76361 R16 2.45238 -0.00191 0.00436 -0.00601 -0.00165 2.45073 R17 2.61868 0.00660 0.00985 0.01440 0.02424 2.64293 R18 2.58422 0.00274 -0.00078 0.00814 0.00736 2.59157 R19 1.90954 0.00278 0.00616 0.00638 0.01254 1.92208 R20 1.91002 0.00355 0.00809 0.00811 0.01619 1.92621 R21 1.90252 0.00175 0.00148 0.00409 0.00557 1.90809 R22 1.90532 0.00132 -0.00006 0.00289 0.00283 1.90815 R23 1.85212 -0.00373 -0.01009 -0.00790 -0.01799 1.83413 A1 1.89821 -0.00022 0.00082 -0.00616 -0.00536 1.89286 A2 1.90543 -0.00033 0.00039 -0.00386 -0.00349 1.90195 A3 1.86783 0.00015 -0.00048 -0.00078 -0.00128 1.86655 A4 1.91962 -0.00031 -0.00197 -0.00378 -0.00576 1.91386 A5 1.83177 -0.00044 0.00233 0.00180 0.00413 1.83590 A6 1.96652 0.00029 0.00618 -0.00550 0.00066 1.96718 A7 2.02648 0.00081 0.00128 0.00005 0.00133 2.02781 A8 1.89993 -0.00041 0.00140 -0.00484 -0.00345 1.89648 A9 1.81897 0.00013 -0.00906 0.01291 0.00385 1.82282 A10 1.99462 -0.00013 -0.00528 -0.00452 -0.00980 1.98483 A11 1.88154 -0.00026 -0.00024 -0.00283 -0.00305 1.87850 A12 1.91262 0.00005 0.00524 -0.00000 0.00523 1.91785 A13 1.87747 0.00011 0.00440 0.00229 0.00668 1.88414 A14 1.92634 0.00019 -0.00297 0.00374 0.00078 1.92712 A15 1.86603 0.00004 -0.00090 0.00158 0.00068 1.86671 A16 1.85801 -0.00005 0.00265 0.00625 0.00890 1.86691 A17 1.93580 -0.00011 -0.00450 -0.00084 -0.00540 1.93039 A18 1.94912 -0.00009 -0.00178 -0.00392 -0.00576 1.94336 A19 1.91076 0.00011 0.00413 0.00221 0.00635 1.91711 A20 1.92011 0.00023 0.00353 0.00164 0.00518 1.92529 A21 1.88997 -0.00009 -0.00368 -0.00501 -0.00877 1.88119 A22 2.14416 0.00066 0.00402 -0.00108 0.00185 2.14601 A23 1.99696 0.00080 0.00360 0.01031 0.01282 2.00978 A24 2.14189 -0.00146 -0.00657 -0.00827 -0.01591 2.12598 A25 1.86821 -0.00031 0.00700 0.01309 0.02008 1.88829 A26 1.87684 -0.00444 0.02002 0.00059 0.02060 1.89744 A27 2.05285 0.00219 0.00761 0.00803 0.01558 2.06843 A28 2.19792 -0.00087 0.00528 -0.00172 0.00350 2.20142 A29 2.03238 -0.00132 -0.01278 -0.00625 -0.01909 2.01329 A30 1.95441 -0.00037 -0.01796 0.00817 -0.01120 1.94321 A31 1.99588 -0.00155 -0.03513 -0.00561 -0.04213 1.95375 A32 1.95374 0.00010 -0.02056 0.00969 -0.01330 1.94044 A33 2.07434 -0.00172 -0.03012 -0.03425 -0.07382 2.00052 A34 2.00472 -0.00012 -0.01523 -0.01099 -0.03582 1.96890 A35 2.05289 -0.00030 -0.01513 -0.02174 -0.05076 2.00213 A36 1.86095 -0.00317 -0.02462 -0.00122 -0.02583 1.83512 D1 3.13449 -0.00031 0.01380 0.01401 0.02783 -3.12087 D2 -0.95694 0.00020 0.01568 0.01300 0.02868 -0.92826 D3 1.01134 0.00024 0.00919 0.02668 0.03588 1.04723 D4 1.10212 -0.00019 0.01370 0.02051 0.03420 1.13633 D5 -2.98930 0.00033 0.01558 0.01949 0.03506 -2.95425 D6 -1.02102 0.00036 0.00909 0.03318 0.04226 -0.97876 D7 -2.97209 0.00031 0.01381 0.06167 0.07546 -2.89663 D8 -0.88605 0.00018 0.01591 0.05976 0.07567 -0.81038 D9 1.13882 0.00011 0.01749 0.06007 0.07757 1.21639 D10 1.23509 0.00057 0.01138 0.06216 0.07353 1.30862 D11 -2.96206 0.00044 0.01348 0.06025 0.07374 -2.88831 D12 -0.93718 0.00037 0.01507 0.06056 0.07564 -0.86155 D13 -0.80972 0.00018 0.02118 0.04909 0.07026 -0.73946 D14 1.27632 0.00006 0.02328 0.04718 0.07047 1.34679 D15 -2.98199 -0.00001 0.02486 0.04749 0.07237 -2.90963 D16 1.03513 0.00013 -0.06661 0.02229 -0.04442 0.99071 D17 -2.08726 -0.00004 0.02514 -0.03270 -0.00748 -2.09473 D18 -3.12472 -0.00010 -0.06661 0.01884 -0.04787 3.11060 D19 0.03608 -0.00026 0.02514 -0.03615 -0.01092 0.02515 D20 -1.03549 -0.00006 -0.07056 0.02196 -0.04869 -1.08418 D21 2.12531 -0.00022 0.02118 -0.03303 -0.01175 2.11356 D22 3.05455 -0.00027 -0.00343 -0.00842 -0.01187 3.04268 D23 0.97729 -0.00031 -0.00753 -0.01437 -0.02188 0.95541 D24 -1.13259 -0.00006 0.00153 -0.00473 -0.00324 -1.13584 D25 0.96622 0.00007 -0.00295 -0.00365 -0.00658 0.95964 D26 -1.11103 0.00003 -0.00704 -0.00960 -0.01660 -1.12763 D27 3.06227 0.00027 0.00201 0.00004 0.00204 3.06431 D28 -1.06369 -0.00015 -0.00281 -0.00885 -0.01166 -1.07534 D29 -3.14094 -0.00019 -0.00690 -0.01481 -0.02167 3.12057 D30 1.03236 0.00006 0.00215 -0.00516 -0.00303 1.02933 D31 -3.08019 -0.00006 0.00219 -0.01643 -0.01424 -3.09443 D32 -0.98665 -0.00015 0.00060 -0.01261 -0.01198 -0.99863 D33 1.08829 -0.00005 0.00074 -0.01640 -0.01569 1.07260 D34 3.11142 0.00037 -0.03880 0.03961 0.00114 3.11256 D35 -0.01099 0.00018 0.05311 -0.01538 0.03740 0.02641 D36 -3.00239 0.00039 0.01526 0.00951 0.02477 -2.97762 D37 -2.99825 0.00025 -0.00069 -0.00201 -0.00284 -3.00109 D38 0.13430 0.00038 0.00983 0.00661 0.01658 0.15089 D39 -0.19716 0.00053 0.01110 0.06097 0.07298 -0.12418 D40 -2.44310 0.00208 0.09091 0.04490 0.13488 -2.30823 D41 2.95260 0.00041 0.00144 0.05316 0.05553 3.00813 D42 0.70666 0.00196 0.08125 0.03708 0.11742 0.82408 D43 -2.73057 0.00266 0.08013 0.09859 0.17416 -2.55641 D44 -0.16491 -0.00108 -0.03854 -0.02308 -0.05693 -0.22184 D45 0.40208 0.00281 0.09070 0.10719 0.19321 0.59529 D46 2.96774 -0.00093 -0.02796 -0.01448 -0.03789 2.92986 Item Value Threshold Converged? Maximum Force 0.025634 0.002500 NO RMS Force 0.003136 0.001667 NO Maximum Displacement 0.236001 0.010000 NO RMS Displacement 0.058940 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475920 0.000000 3 C 2.460023 1.533282 0.000000 4 C 3.827819 2.563084 1.527673 0.000000 5 C 2.383603 1.524521 2.595784 3.285058 0.000000 6 O 4.800692 3.756052 2.364084 1.412669 4.547315 7 N 6.078630 4.885873 3.671552 2.329014 5.522935 8 C 7.044045 5.963185 4.606353 3.455866 6.618831 9 N 8.336613 7.193896 5.912738 4.642144 7.800512 10 N 7.139287 6.257281 4.767310 3.980739 6.954702 11 O 2.843714 2.410034 3.730301 4.407976 1.213168 12 O 3.377100 2.423199 2.777085 3.171139 1.343923 13 H 1.019077 2.041814 3.341580 4.579786 2.495078 14 H 1.018550 2.047760 2.690245 4.016117 3.278076 15 H 2.160003 1.107065 2.159344 2.673753 2.095587 16 H 2.569450 2.139084 1.097790 2.138414 3.490194 17 H 2.787000 2.165585 1.094274 2.167369 2.782805 18 H 4.062823 2.788304 2.175325 1.101700 3.643775 19 H 4.266968 2.877110 2.181392 1.097372 3.058425 20 H 8.438287 7.197493 6.061415 4.654743 7.731195 21 H 9.009647 7.870707 6.555286 5.328174 8.367869 22 H 7.926598 7.119925 5.615567 4.880218 7.899567 23 H 6.314461 5.557170 4.031560 3.519884 6.324963 24 H 4.046395 3.226249 3.742636 4.068235 1.851945 6 7 8 9 10 6 O 0.000000 7 N 1.462442 0.000000 8 C 2.244486 1.296871 0.000000 9 N 3.566905 2.317217 1.398577 0.000000 10 N 2.596396 2.379082 1.371402 2.340798 0.000000 11 O 5.720339 6.634756 7.772193 8.911736 8.156828 12 O 4.236728 5.123072 6.106825 7.272254 6.377807 13 H 5.676828 6.880027 7.913776 9.171226 8.086182 14 H 4.841491 6.121605 7.038323 8.311194 7.110739 15 H 3.967601 4.876969 6.057820 7.169618 6.555464 16 H 2.547054 3.900941 4.701858 6.007295 4.743692 17 H 2.636227 4.005425 4.747521 6.112434 4.659001 18 H 2.065409 2.544978 3.779431 4.775825 4.536455 19 H 2.067867 2.585750 3.715048 4.792353 4.327583 20 H 3.829771 2.398925 2.006434 1.017121 3.211094 21 H 4.218965 3.065017 2.015036 1.019307 2.537567 22 H 3.473870 3.174853 2.013476 2.497074 1.009718 23 H 2.154545 2.539663 1.993491 3.215851 1.009750 24 H 5.129187 5.910095 6.883415 7.988233 7.177624 11 12 13 14 15 11 O 0.000000 12 O 2.235326 0.000000 13 H 2.483882 3.687891 0.000000 14 H 3.753071 4.251660 1.637383 0.000000 15 H 2.686874 3.098682 2.438208 2.421943 0.000000 16 H 4.520288 3.834950 3.529166 2.374209 2.575949 17 H 3.946669 2.576682 3.690078 3.180888 3.060403 18 H 4.606259 3.824450 4.696677 4.104683 2.442733 19 H 4.141391 2.618393 4.898027 4.671574 3.027678 20 H 8.774897 7.247246 9.200334 8.443781 7.044774 21 H 9.491853 7.703152 9.858932 9.043898 7.934724 22 H 9.102363 7.362912 8.893202 7.810886 7.391178 23 H 7.535445 5.812462 7.288565 6.271616 5.958038 24 H 2.239079 0.970579 4.166253 4.989312 3.811754 16 17 18 19 20 16 H 0.000000 17 H 1.761593 0.000000 18 H 2.511941 3.083243 0.000000 19 H 3.065334 2.519259 1.776655 0.000000 20 H 6.241380 6.378540 4.619617 4.698087 0.000000 21 H 6.711739 6.613608 5.593912 5.356141 1.680074 22 H 5.456560 5.525843 5.344907 5.298838 3.485249 23 H 3.936048 3.845751 4.191566 3.995399 3.985994 24 H 4.791333 3.503745 4.662947 3.387501 7.913852 21 22 23 24 21 H 0.000000 22 H 2.572431 0.000000 23 H 3.517573 1.700486 0.000000 24 H 8.363268 8.174321 6.657139 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.257931 1.671947 -0.005669 2 6 0 -2.354122 0.578278 -0.412314 3 6 0 -0.947630 0.839397 0.139545 4 6 0 0.133026 -0.035707 -0.493036 5 6 0 -3.035966 -0.700353 0.061348 6 8 0 1.373665 0.409203 0.015396 7 7 0 2.434367 -0.369170 -0.623183 8 6 0 3.556186 -0.112991 -0.025045 9 7 0 4.737856 -0.616937 -0.577957 10 7 0 3.710024 0.610189 1.129982 11 8 0 -4.159901 -1.011675 -0.272758 12 8 0 -2.327862 -1.434983 0.936012 13 1 0 -4.190146 1.470324 -0.364615 14 1 0 -2.950565 2.536945 -0.446972 15 1 0 -2.287911 0.464908 -1.511567 16 1 0 -0.698355 1.888130 -0.068215 17 1 0 -0.946650 0.720629 1.227355 18 1 0 0.120614 0.065167 -1.590038 19 1 0 -0.019408 -1.095405 -0.252141 20 1 0 4.544833 -1.243355 -1.355696 21 1 0 5.323528 -1.069548 0.122841 22 1 0 4.562310 1.149450 1.178300 23 1 0 2.875318 1.115712 1.389422 24 1 0 -2.899953 -2.187270 1.156921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4297308 0.3054877 0.2906453 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.6629647641 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.377078126 A.U. after 13 cycles Convg = 0.5398D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013141833 RMS 0.002061485 Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00428 0.00729 0.00866 0.01642 Eigenvalues --- 0.02435 0.03082 0.03262 0.03281 0.03456 Eigenvalues --- 0.03589 0.03965 0.04223 0.04308 0.04564 Eigenvalues --- 0.04756 0.04762 0.05081 0.05227 0.05518 Eigenvalues --- 0.05738 0.07170 0.08467 0.11506 0.12389 Eigenvalues --- 0.13740 0.15842 0.15890 0.15972 0.16004 Eigenvalues --- 0.16048 0.16118 0.17002 0.18717 0.18823 Eigenvalues --- 0.21019 0.22169 0.23723 0.24871 0.25198 Eigenvalues --- 0.25732 0.26295 0.27030 0.27930 0.29730 Eigenvalues --- 0.34305 0.34314 0.34330 0.34395 0.34704 Eigenvalues --- 0.36065 0.38778 0.43887 0.43999 0.52020 Eigenvalues --- 0.59355 0.60953 0.61041 0.61646 0.62983 Eigenvalues --- 0.73273 0.74631 0.77501 0.81376 0.95739 Eigenvalues --- 1.011521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.759 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.06860 -0.06860 Cosine: 0.759 > 0.500 Length: 1.319 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02079954 RMS(Int)= 0.00037782 Iteration 2 RMS(Cart)= 0.00038944 RMS(Int)= 0.00017936 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017936 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78909 -0.00202 0.00077 -0.00235 -0.00158 2.78751 R2 1.92578 0.00009 0.00001 0.00041 0.00042 1.92619 R3 1.92478 0.00011 -0.00003 0.00024 0.00021 1.92499 R4 2.89748 0.00012 -0.00002 0.00219 0.00217 2.89965 R5 2.88093 0.00209 -0.00123 0.00263 0.00139 2.88232 R6 2.09205 -0.00006 0.00011 -0.00045 -0.00034 2.09171 R7 2.88688 -0.00060 0.00019 -0.00095 -0.00077 2.88612 R8 2.07452 0.00012 -0.00010 0.00019 0.00009 2.07461 R9 2.06788 -0.00025 0.00006 -0.00032 -0.00026 2.06762 R10 2.66956 0.00354 -0.00182 0.00226 0.00044 2.67000 R11 2.08191 -0.00050 0.00038 -0.00063 -0.00026 2.08165 R12 2.07373 0.00012 0.00019 -0.00012 0.00007 2.07380 R13 2.29256 0.00109 0.00047 0.00170 0.00217 2.29473 R14 2.53965 0.00602 -0.00326 -0.00081 -0.00407 2.53558 R15 2.76361 -0.01314 -0.00508 -0.02196 -0.02704 2.73657 R16 2.45073 -0.00509 -0.00011 -0.00413 -0.00424 2.44649 R17 2.64293 -0.00103 0.00166 0.00018 0.00184 2.64477 R18 2.59157 0.00723 0.00050 0.00910 0.00961 2.60118 R19 1.92208 -0.00207 0.00086 -0.00252 -0.00166 1.92042 R20 1.92621 -0.00229 0.00111 -0.00240 -0.00129 1.92492 R21 1.90809 0.00226 0.00038 0.00339 0.00377 1.91186 R22 1.90815 0.00235 0.00019 0.00292 0.00312 1.91127 R23 1.83413 0.00597 -0.00123 0.00389 0.00266 1.83679 A1 1.89286 -0.00001 -0.00037 -0.00007 -0.00044 1.89241 A2 1.90195 -0.00039 -0.00024 -0.00109 -0.00133 1.90062 A3 1.86655 0.00018 -0.00009 -0.00008 -0.00017 1.86638 A4 1.91386 0.00089 -0.00040 0.00301 0.00262 1.91647 A5 1.83590 -0.00028 0.00028 -0.00055 -0.00027 1.83563 A6 1.96718 -0.00039 0.00005 -0.00230 -0.00226 1.96492 A7 2.02781 -0.00075 0.00009 -0.00064 -0.00054 2.02727 A8 1.89648 -0.00001 -0.00024 0.00050 0.00026 1.89674 A9 1.82282 0.00046 0.00026 -0.00039 -0.00012 1.82270 A10 1.98483 0.00003 -0.00067 0.00168 0.00100 1.98583 A11 1.87850 0.00030 -0.00021 0.00200 0.00179 1.88028 A12 1.91785 -0.00018 0.00036 -0.00112 -0.00076 1.91710 A13 1.88414 -0.00011 0.00046 -0.00094 -0.00048 1.88366 A14 1.92712 -0.00003 0.00005 -0.00115 -0.00110 1.92602 A15 1.86671 -0.00000 0.00005 -0.00050 -0.00045 1.86626 A16 1.86691 -0.00037 0.00061 0.00020 0.00081 1.86771 A17 1.93039 0.00023 -0.00037 0.00025 -0.00012 1.93027 A18 1.94336 -0.00000 -0.00040 -0.00045 -0.00085 1.94252 A19 1.91711 0.00006 0.00044 -0.00004 0.00040 1.91751 A20 1.92529 0.00009 0.00036 -0.00024 0.00012 1.92541 A21 1.88119 -0.00000 -0.00060 0.00026 -0.00034 1.88085 A22 2.14601 -0.00145 0.00013 -0.00478 -0.00476 2.14125 A23 2.00978 -0.00135 0.00088 -0.00186 -0.00109 2.00870 A24 2.12598 0.00291 -0.00109 0.00801 0.00681 2.13279 A25 1.88829 -0.00133 0.00138 0.00140 0.00278 1.89108 A26 1.89744 -0.00559 0.00141 -0.00265 -0.00123 1.89621 A27 2.06843 -0.00047 0.00107 0.00029 0.00135 2.06978 A28 2.20142 0.00024 0.00024 0.00404 0.00427 2.20569 A29 2.01329 0.00023 -0.00131 -0.00427 -0.00559 2.00771 A30 1.94321 -0.00138 -0.00077 -0.01111 -0.01198 1.93123 A31 1.95375 0.00130 -0.00289 0.00136 -0.00163 1.95212 A32 1.94044 -0.00050 -0.00091 -0.00637 -0.00747 1.93297 A33 2.00052 0.00106 -0.00506 -0.00301 -0.00885 1.99168 A34 1.96890 -0.00003 -0.00246 -0.00567 -0.00890 1.95999 A35 2.00213 -0.00106 -0.00348 -0.01289 -0.01755 1.98458 A36 1.83512 0.00276 -0.00177 0.01118 0.00941 1.84452 D1 -3.12087 0.00040 0.00191 0.01417 0.01608 -3.10479 D2 -0.92826 -0.00016 0.00197 0.01483 0.01679 -0.91147 D3 1.04723 0.00004 0.00246 0.01296 0.01542 1.06265 D4 1.13633 0.00041 0.00235 0.01490 0.01724 1.15357 D5 -2.95425 -0.00016 0.00240 0.01555 0.01795 -2.93629 D6 -0.97876 0.00005 0.00290 0.01368 0.01658 -0.96217 D7 -2.89663 -0.00031 0.00518 -0.00579 -0.00062 -2.89725 D8 -0.81038 -0.00022 0.00519 -0.00457 0.00062 -0.80976 D9 1.21639 -0.00015 0.00532 -0.00464 0.00068 1.21707 D10 1.30862 -0.00011 0.00504 -0.00693 -0.00189 1.30673 D11 -2.88831 -0.00002 0.00506 -0.00571 -0.00065 -2.88896 D12 -0.86155 0.00005 0.00519 -0.00578 -0.00059 -0.86214 D13 -0.73946 -0.00022 0.00482 -0.00639 -0.00157 -0.74103 D14 1.34679 -0.00013 0.00483 -0.00517 -0.00033 1.34646 D15 -2.90963 -0.00006 0.00496 -0.00524 -0.00028 -2.90990 D16 0.99071 0.00073 -0.00305 -0.00746 -0.01053 0.98018 D17 -2.09473 -0.00173 -0.00051 -0.03491 -0.03540 -2.13014 D18 3.11060 0.00120 -0.00328 -0.00442 -0.00773 3.10287 D19 0.02515 -0.00126 -0.00075 -0.03188 -0.03260 -0.00745 D20 -1.08418 0.00108 -0.00334 -0.00444 -0.00781 -1.09199 D21 2.11356 -0.00138 -0.00081 -0.03190 -0.03268 2.08088 D22 3.04268 0.00027 -0.00081 0.00987 0.00906 3.05174 D23 0.95541 0.00029 -0.00150 0.00966 0.00815 0.96356 D24 -1.13584 0.00014 -0.00022 0.00945 0.00922 -1.12661 D25 0.95964 -0.00005 -0.00045 0.00697 0.00652 0.96616 D26 -1.12763 -0.00003 -0.00114 0.00676 0.00562 -1.12201 D27 3.06431 -0.00018 0.00014 0.00655 0.00669 3.07100 D28 -1.07534 0.00002 -0.00080 0.00874 0.00794 -1.06740 D29 3.12057 0.00005 -0.00149 0.00853 0.00704 3.12761 D30 1.02933 -0.00010 -0.00021 0.00832 0.00811 1.03744 D31 -3.09443 -0.00014 -0.00098 -0.00430 -0.00527 -3.09971 D32 -0.99863 -0.00005 -0.00082 -0.00390 -0.00472 -1.00335 D33 1.07260 0.00004 -0.00108 -0.00374 -0.00482 1.06779 D34 3.11256 0.00104 0.00008 0.01332 0.01348 3.12604 D35 0.02641 -0.00124 0.00257 -0.01334 -0.01085 0.01555 D36 -2.97762 -0.00007 0.00170 0.00036 0.00206 -2.97556 D37 -3.00109 0.00092 -0.00019 0.02157 0.02138 -2.97971 D38 0.15089 0.00057 0.00114 0.01558 0.01672 0.16761 D39 -0.12418 -0.00000 0.00501 0.01385 0.01893 -0.10525 D40 -2.30823 0.00072 0.00925 0.02975 0.03893 -2.26929 D41 3.00813 0.00031 0.00381 0.01925 0.02313 3.03126 D42 0.82408 0.00103 0.00805 0.03515 0.04313 0.86721 D43 -2.55641 0.00098 0.01195 0.03952 0.05106 -2.50534 D44 -0.22184 0.00043 -0.00391 0.01121 0.00772 -0.21412 D45 0.59529 0.00065 0.01325 0.03367 0.04651 0.64180 D46 2.92986 0.00010 -0.00260 0.00536 0.00317 2.93302 Item Value Threshold Converged? Maximum Force 0.013142 0.002500 NO RMS Force 0.002061 0.001667 NO Maximum Displacement 0.067245 0.010000 NO RMS Displacement 0.020801 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475087 0.000000 3 C 2.462561 1.534430 0.000000 4 C 3.829657 2.564547 1.527267 0.000000 5 C 2.383294 1.525259 2.596945 3.285689 0.000000 6 O 4.805137 3.758503 2.364637 1.412901 4.545653 7 N 6.071848 4.878683 3.659996 2.319851 5.511795 8 C 7.034102 5.952544 4.591925 3.445225 6.602386 9 N 8.327313 7.185721 5.899331 4.632980 7.790812 10 N 7.135148 6.251837 4.759939 3.979279 6.938704 11 O 2.835644 2.408602 3.730864 4.411553 1.214317 12 O 3.389893 2.421238 2.775334 3.151479 1.341771 13 H 1.019298 2.040932 3.343504 4.581870 2.486519 14 H 1.018660 2.046182 2.700115 4.022783 3.276028 15 H 2.157549 1.106885 2.160410 2.676539 2.095996 16 H 2.574506 2.141460 1.097836 2.137733 3.492487 17 H 2.789750 2.165941 1.094138 2.166118 2.783206 18 H 4.066190 2.793059 2.174776 1.101563 3.649867 19 H 4.264464 2.873688 2.180455 1.097407 3.053643 20 H 8.416922 7.179086 6.037160 4.634321 7.718262 21 H 8.996020 7.853250 6.538210 5.309727 8.341958 22 H 7.895305 7.091120 5.583474 4.858094 7.868661 23 H 6.304941 5.544563 4.018101 3.512647 6.297933 24 H 4.065886 3.230655 3.743176 4.049974 1.857474 6 7 8 9 10 6 O 0.000000 7 N 1.448132 0.000000 8 C 2.229772 1.294628 0.000000 9 N 3.551507 2.317091 1.399552 0.000000 10 N 2.595687 2.384239 1.376486 2.341749 0.000000 11 O 5.721423 6.629083 7.760550 8.908192 8.143707 12 O 4.217514 5.085489 6.066918 7.238077 6.343174 13 H 5.681450 6.874905 7.904923 9.164510 8.081461 14 H 4.856607 6.124103 7.041142 8.310630 7.125394 15 H 3.973275 4.876333 6.054791 7.167903 6.559674 16 H 2.550241 3.891769 4.690893 5.992666 4.743821 17 H 2.632194 3.987867 4.724993 6.093453 4.638534 18 H 2.065788 2.542337 3.774848 4.769455 4.542713 19 H 2.068181 2.578073 3.705575 4.788964 4.323394 20 H 3.802021 2.387244 1.998681 1.016242 3.208560 21 H 4.202372 3.052799 2.014304 1.018622 2.549182 22 H 3.450099 3.166897 2.014004 2.501782 1.011713 23 H 2.152839 2.539124 1.993529 3.215524 1.011401 24 H 5.107527 5.868702 6.837316 7.948281 7.134422 11 12 13 14 15 11 O 0.000000 12 O 2.238613 0.000000 13 H 2.464985 3.689844 0.000000 14 H 3.739757 4.263215 1.637545 0.000000 15 H 2.687093 3.084657 2.440630 2.412497 0.000000 16 H 4.520918 3.836357 3.537351 2.389699 2.578353 17 H 3.945847 2.587126 3.688163 3.194506 3.060749 18 H 4.616521 3.804290 4.704622 4.107640 2.450026 19 H 4.140671 2.588452 4.891883 4.672952 3.023660 20 H 8.769393 7.210956 9.182516 8.424885 7.029574 21 H 9.469853 7.652392 9.843642 9.043949 7.921255 22 H 9.074090 7.321641 8.863301 7.793793 7.370365 23 H 7.510303 5.768737 7.277595 6.285399 5.956698 24 H 2.253524 0.971986 4.175684 5.006319 3.805245 16 17 18 19 20 16 H 0.000000 17 H 1.761225 0.000000 18 H 2.508835 3.082120 0.000000 19 H 3.064603 2.520064 1.776350 0.000000 20 H 6.210636 6.354119 4.596596 4.690263 0.000000 21 H 6.700398 6.592402 5.576623 5.335822 1.674478 22 H 5.423462 5.486076 5.325902 5.284278 3.482860 23 H 3.936032 3.814930 4.195024 3.981034 3.978351 24 H 4.795552 3.512548 4.645918 3.357619 7.874918 21 22 23 24 21 H 0.000000 22 H 2.618004 0.000000 23 H 3.526191 1.693913 0.000000 24 H 8.301865 8.128049 6.605072 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.259017 1.671302 0.004401 2 6 0 -2.354476 0.581193 -0.407118 3 6 0 -0.943610 0.843230 0.136270 4 6 0 0.134356 -0.029967 -0.502528 5 6 0 -3.031065 -0.700185 0.069025 6 8 0 1.377044 0.407865 0.007687 7 7 0 2.426746 -0.364664 -0.623512 8 6 0 3.544656 -0.114196 -0.020516 9 7 0 4.731759 -0.597385 -0.582707 10 7 0 3.699985 0.590981 1.151368 11 8 0 -4.161091 -1.004485 -0.255026 12 8 0 -2.299880 -1.452771 0.905286 13 1 0 -4.195700 1.458897 -0.336889 14 1 0 -2.965438 2.533523 -0.451729 15 1 0 -2.295735 0.469933 -1.506829 16 1 0 -0.695118 1.892364 -0.070647 17 1 0 -0.936119 0.722541 1.223705 18 1 0 0.120932 0.077633 -1.598741 19 1 0 -0.021339 -1.090715 -0.268274 20 1 0 4.533471 -1.191830 -1.382748 21 1 0 5.301637 -1.091685 0.101762 22 1 0 4.531827 1.166088 1.180557 23 1 0 2.856875 1.081511 1.418720 24 1 0 -2.859344 -2.215212 1.129880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4321646 0.3066720 0.2917063 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 715.3939051647 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.377744527 A.U. after 11 cycles Convg = 0.7804D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006755308 RMS 0.001314426 Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 1.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00426 0.00721 0.00901 0.01734 Eigenvalues --- 0.02333 0.02889 0.03266 0.03330 0.03449 Eigenvalues --- 0.03579 0.03969 0.04067 0.04228 0.04583 Eigenvalues --- 0.04722 0.04759 0.05181 0.05246 0.05493 Eigenvalues --- 0.05752 0.07189 0.08482 0.11514 0.12395 Eigenvalues --- 0.13743 0.15374 0.15900 0.15960 0.15981 Eigenvalues --- 0.16017 0.16079 0.16743 0.18581 0.18838 Eigenvalues --- 0.21238 0.22187 0.23553 0.24822 0.25218 Eigenvalues --- 0.25807 0.26253 0.27035 0.27852 0.30549 Eigenvalues --- 0.34298 0.34310 0.34329 0.34376 0.34719 Eigenvalues --- 0.35957 0.37030 0.43897 0.43993 0.48732 Eigenvalues --- 0.58185 0.60843 0.61014 0.61042 0.62358 Eigenvalues --- 0.71566 0.74584 0.75925 0.78379 0.91876 Eigenvalues --- 0.970331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.881 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.82909 -0.82909 Cosine: 0.881 > 0.500 Length: 1.134 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02168647 RMS(Int)= 0.00034560 Iteration 2 RMS(Cart)= 0.00049932 RMS(Int)= 0.00007790 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78751 -0.00154 -0.00131 -0.00277 -0.00408 2.78343 R2 1.92619 -0.00010 0.00035 -0.00041 -0.00007 1.92613 R3 1.92499 0.00005 0.00017 0.00006 0.00023 1.92522 R4 2.89965 -0.00047 0.00180 -0.00315 -0.00135 2.89831 R5 2.88232 0.00208 0.00116 0.00580 0.00696 2.88928 R6 2.09171 0.00009 -0.00028 0.00040 0.00012 2.09183 R7 2.88612 -0.00037 -0.00064 -0.00124 -0.00188 2.88424 R8 2.07461 0.00009 0.00007 0.00026 0.00033 2.07494 R9 2.06762 -0.00008 -0.00021 0.00013 -0.00008 2.06754 R10 2.67000 0.00389 0.00036 0.00683 0.00719 2.67718 R11 2.08165 -0.00039 -0.00021 -0.00067 -0.00089 2.08076 R12 2.07380 -0.00007 0.00005 -0.00060 -0.00054 2.07326 R13 2.29473 -0.00086 0.00180 -0.00217 -0.00037 2.29436 R14 2.53558 0.00676 -0.00337 0.00582 0.00245 2.53803 R15 2.73657 -0.00663 -0.02242 -0.01491 -0.03733 2.69925 R16 2.44649 -0.00268 -0.00351 -0.00178 -0.00529 2.44120 R17 2.64477 -0.00071 0.00153 -0.00178 -0.00026 2.64451 R18 2.60118 0.00455 0.00797 0.00546 0.01342 2.61461 R19 1.92042 -0.00076 -0.00138 -0.00061 -0.00198 1.91843 R20 1.92492 -0.00128 -0.00107 -0.00205 -0.00312 1.92179 R21 1.91186 0.00110 0.00313 0.00085 0.00398 1.91584 R22 1.91127 0.00141 0.00259 0.00157 0.00415 1.91542 R23 1.83679 0.00454 0.00220 0.00502 0.00722 1.84401 A1 1.89241 -0.00019 -0.00037 -0.00174 -0.00211 1.89031 A2 1.90062 0.00003 -0.00110 0.00199 0.00089 1.90150 A3 1.86638 0.00011 -0.00014 0.00052 0.00038 1.86675 A4 1.91647 0.00019 0.00217 -0.00155 0.00062 1.91710 A5 1.83563 0.00009 -0.00022 0.00153 0.00131 1.83694 A6 1.96492 -0.00011 -0.00188 0.00165 -0.00023 1.96469 A7 2.02727 -0.00039 -0.00045 -0.00065 -0.00111 2.02616 A8 1.89674 0.00003 0.00022 -0.00018 0.00004 1.89678 A9 1.82270 0.00017 -0.00010 -0.00060 -0.00070 1.82199 A10 1.98583 0.00007 0.00083 0.00054 0.00137 1.98720 A11 1.88028 0.00008 0.00148 -0.00094 0.00054 1.88082 A12 1.91710 -0.00015 -0.00063 -0.00090 -0.00153 1.91557 A13 1.88366 -0.00003 -0.00040 0.00068 0.00028 1.88394 A14 1.92602 0.00003 -0.00091 0.00084 -0.00007 1.92595 A15 1.86626 0.00000 -0.00037 -0.00029 -0.00066 1.86560 A16 1.86771 -0.00039 0.00067 -0.00261 -0.00194 1.86577 A17 1.93027 0.00029 -0.00010 0.00266 0.00256 1.93283 A18 1.94252 0.00022 -0.00070 0.00380 0.00309 1.94561 A19 1.91751 -0.00008 0.00033 -0.00371 -0.00338 1.91413 A20 1.92541 -0.00002 0.00010 -0.00211 -0.00201 1.92341 A21 1.88085 -0.00002 -0.00028 0.00183 0.00154 1.88239 A22 2.14125 -0.00040 -0.00395 0.00137 -0.00285 2.13840 A23 2.00870 -0.00078 -0.00090 -0.00203 -0.00320 2.00550 A24 2.13279 0.00122 0.00565 0.00110 0.00648 2.13927 A25 1.89108 -0.00033 0.00231 0.00209 0.00439 1.89547 A26 1.89621 -0.00137 -0.00102 0.00546 0.00444 1.90065 A27 2.06978 -0.00027 0.00112 0.00099 0.00210 2.07188 A28 2.20569 -0.00046 0.00354 -0.00476 -0.00122 2.20447 A29 2.00771 0.00073 -0.00463 0.00375 -0.00088 2.00682 A30 1.93123 -0.00019 -0.00993 0.01339 0.00330 1.93453 A31 1.95212 0.00103 -0.00135 0.01902 0.01752 1.96964 A32 1.93297 -0.00038 -0.00619 0.01299 0.00654 1.93951 A33 1.99168 0.00060 -0.00733 0.01075 0.00322 1.99490 A34 1.95999 0.00008 -0.00738 0.00665 -0.00093 1.95906 A35 1.98458 -0.00036 -0.01455 0.00789 -0.00696 1.97762 A36 1.84452 0.00144 0.00780 0.00057 0.00837 1.85290 D1 -3.10479 0.00020 0.01333 0.00463 0.01796 -3.08683 D2 -0.91147 -0.00009 0.01392 0.00390 0.01782 -0.89365 D3 1.06265 0.00010 0.01279 0.00484 0.01763 1.08028 D4 1.15357 0.00017 0.01429 0.00389 0.01818 1.17175 D5 -2.93629 -0.00013 0.01489 0.00316 0.01804 -2.91825 D6 -0.96217 0.00007 0.01375 0.00410 0.01785 -0.94432 D7 -2.89725 -0.00010 -0.00051 0.00313 0.00262 -2.89463 D8 -0.80976 -0.00003 0.00052 0.00368 0.00419 -0.80557 D9 1.21707 -0.00007 0.00056 0.00233 0.00289 1.21995 D10 1.30673 -0.00010 -0.00156 0.00275 0.00119 1.30792 D11 -2.88896 -0.00003 -0.00054 0.00330 0.00276 -2.88620 D12 -0.86214 -0.00007 -0.00049 0.00195 0.00146 -0.86068 D13 -0.74103 -0.00009 -0.00130 0.00407 0.00276 -0.73827 D14 1.34646 -0.00003 -0.00028 0.00461 0.00434 1.35079 D15 -2.90990 -0.00006 -0.00023 0.00326 0.00303 -2.90687 D16 0.98018 0.00037 -0.00873 -0.00628 -0.01506 0.96512 D17 -2.13014 -0.00093 -0.02935 -0.02212 -0.05143 -2.18156 D18 3.10287 0.00044 -0.00641 -0.00752 -0.01398 3.08889 D19 -0.00745 -0.00086 -0.02703 -0.02336 -0.05034 -0.05779 D20 -1.09199 0.00038 -0.00647 -0.00855 -0.01506 -1.10705 D21 2.08088 -0.00092 -0.02709 -0.02438 -0.05143 2.02945 D22 3.05174 0.00009 0.00751 -0.00435 0.00316 3.05489 D23 0.96356 0.00026 0.00676 0.00021 0.00697 0.97054 D24 -1.12661 -0.00005 0.00765 -0.00636 0.00128 -1.12533 D25 0.96616 -0.00003 0.00541 -0.00397 0.00143 0.96759 D26 -1.12201 0.00014 0.00466 0.00058 0.00525 -1.11676 D27 3.07100 -0.00017 0.00554 -0.00598 -0.00044 3.07055 D28 -1.06740 -0.00004 0.00659 -0.00448 0.00211 -1.06529 D29 3.12761 0.00014 0.00584 0.00008 0.00592 3.13354 D30 1.03744 -0.00018 0.00672 -0.00649 0.00023 1.03767 D31 -3.09971 -0.00002 -0.00437 -0.00344 -0.00781 -3.10752 D32 -1.00335 0.00006 -0.00391 -0.00388 -0.00779 -1.01113 D33 1.06779 -0.00003 -0.00399 -0.00521 -0.00921 1.05858 D34 3.12604 0.00056 0.01117 0.00653 0.01784 -3.13931 D35 0.01555 -0.00071 -0.00900 -0.00923 -0.01836 -0.00281 D36 -2.97556 -0.00005 0.00171 -0.00506 -0.00334 -2.97890 D37 -2.97971 -0.00011 0.01773 -0.02761 -0.00988 -2.98959 D38 0.16761 -0.00018 0.01386 -0.02412 -0.01027 0.15733 D39 -0.10525 0.00030 0.01570 0.01892 0.03472 -0.07053 D40 -2.26929 0.00019 0.03228 -0.02162 0.01056 -2.25873 D41 3.03126 0.00036 0.01918 0.01579 0.03506 3.06632 D42 0.86721 0.00024 0.03576 -0.02475 0.01091 0.87812 D43 -2.50534 0.00028 0.04234 -0.01164 0.03059 -2.47475 D44 -0.21412 0.00040 0.00640 0.01619 0.02269 -0.19142 D45 0.64180 0.00021 0.03856 -0.00825 0.03020 0.67200 D46 2.93302 0.00033 0.00263 0.01957 0.02230 2.95533 Item Value Threshold Converged? Maximum Force 0.006755 0.002500 NO RMS Force 0.001314 0.001667 YES Maximum Displacement 0.102726 0.010000 NO RMS Displacement 0.021692 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472928 0.000000 3 C 2.460762 1.533717 0.000000 4 C 3.827047 2.564264 1.526273 0.000000 5 C 2.385746 1.528941 2.598566 3.287825 0.000000 6 O 4.803781 3.760198 2.365118 1.416705 4.548697 7 N 6.056855 4.868761 3.644321 2.310491 5.503757 8 C 7.017515 5.941532 4.577030 3.437940 6.593118 9 N 8.312909 7.175438 5.884760 4.623298 7.779185 10 N 7.117441 6.243274 4.748944 3.981628 6.935170 11 O 2.830386 2.409922 3.730884 4.417132 1.214120 12 O 3.413060 2.423033 2.774664 3.125448 1.343068 13 H 1.019264 2.037533 3.340448 4.579239 2.478408 14 H 1.018781 2.044981 2.707761 4.025809 3.277564 15 H 2.155535 1.106947 2.159860 2.675920 2.098657 16 H 2.572224 2.141366 1.098010 2.137202 3.494960 17 H 2.788508 2.164168 1.094095 2.165161 2.781658 18 H 4.067177 2.798289 2.175393 1.101092 3.659575 19 H 4.264930 2.875665 2.181570 1.097120 3.057584 20 H 8.403418 7.170430 6.022955 4.624076 7.712158 21 H 8.986203 7.847187 6.529635 5.306041 8.333735 22 H 7.865801 7.072704 5.563500 4.852355 7.859087 23 H 6.283464 5.532320 4.005337 3.515400 6.289262 24 H 4.097625 3.240706 3.746896 4.029045 1.867001 6 7 8 9 10 6 O 0.000000 7 N 1.428380 0.000000 8 C 2.214596 1.291829 0.000000 9 N 3.535639 2.316041 1.399416 0.000000 10 N 2.591744 2.387418 1.383590 2.346952 0.000000 11 O 5.727043 6.628202 7.756731 8.903914 8.142326 12 O 4.199041 5.042188 6.029586 7.189328 6.328079 13 H 5.680657 6.862753 7.890315 9.152734 8.064799 14 H 4.864872 6.117387 7.034645 8.307141 7.118076 15 H 3.976838 4.872863 6.049627 7.164560 6.556701 16 H 2.550292 3.876434 4.675092 5.980282 4.726354 17 H 2.630377 3.966412 4.704674 6.071729 4.623049 18 H 2.066323 2.539377 3.769702 4.763987 4.543487 19 H 2.069849 2.567994 3.698065 4.774341 4.331093 20 H 3.785050 2.389391 1.999960 1.015191 3.216334 21 H 4.194687 3.056501 2.024344 1.016969 2.570652 22 H 3.439103 3.167326 2.024003 2.519743 1.013819 23 H 2.154646 2.541344 2.000891 3.223339 1.013599 24 H 5.090120 5.825782 6.798150 7.895052 7.117981 11 12 13 14 15 11 O 0.000000 12 O 2.243577 0.000000 13 H 2.447993 3.700381 0.000000 14 H 3.730359 4.283712 1.637842 0.000000 15 H 2.692889 3.066853 2.443040 2.405183 0.000000 16 H 4.520738 3.839688 3.538363 2.399623 2.580126 17 H 3.940593 2.601894 3.680775 3.206543 3.059231 18 H 4.632428 3.776425 4.710254 4.108925 2.456144 19 H 4.149834 2.553548 4.889142 4.677185 3.023096 20 H 8.772771 7.163221 9.172840 8.417735 7.025973 21 H 9.467930 7.609915 9.834325 9.045815 7.920778 22 H 9.065937 7.305445 8.835820 7.772416 7.356172 23 H 7.501530 5.755626 7.256282 6.276586 5.950674 24 H 2.269957 0.975808 4.195859 5.034269 3.797694 16 17 18 19 20 16 H 0.000000 17 H 1.760898 0.000000 18 H 2.508131 3.082211 0.000000 19 H 3.065406 2.521654 1.776733 0.000000 20 H 6.195749 6.335458 4.588142 4.678496 0.000000 21 H 6.693889 6.577532 5.575207 5.327163 1.676019 22 H 5.393306 5.465221 5.315215 5.287481 3.494999 23 H 3.917729 3.796687 4.196512 3.987922 3.986657 24 H 4.803588 3.526613 4.624648 3.327086 7.824285 21 22 23 24 21 H 0.000000 22 H 2.661232 0.000000 23 H 3.546602 1.693649 0.000000 24 H 8.252608 8.112089 6.590817 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.251120 1.676913 0.002311 2 6 0 -2.353642 0.582360 -0.405125 3 6 0 -0.939454 0.842838 0.128271 4 6 0 0.132906 -0.035146 -0.511022 5 6 0 -3.031960 -0.697314 0.084752 6 8 0 1.380722 0.403207 -0.003227 7 7 0 2.417173 -0.366509 -0.614435 8 6 0 3.534376 -0.112546 -0.017626 9 7 0 4.719412 -0.614525 -0.567236 10 7 0 3.693896 0.619615 1.145481 11 8 0 -4.169785 -0.990945 -0.220574 12 8 0 -2.271459 -1.474415 0.873159 13 1 0 -4.192813 1.454984 -0.318409 14 1 0 -2.968408 2.531501 -0.474833 15 1 0 -2.301447 0.462641 -1.504340 16 1 0 -0.689241 1.890746 -0.083649 17 1 0 -0.927369 0.726867 1.216136 18 1 0 0.121000 0.070391 -1.606981 19 1 0 -0.021594 -1.095041 -0.273483 20 1 0 4.524256 -1.197873 -1.374845 21 1 0 5.291542 -1.109232 0.112588 22 1 0 4.515849 1.213013 1.155487 23 1 0 2.845297 1.105323 1.412595 24 1 0 -2.821784 -2.245704 1.106521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4315120 0.3081292 0.2923972 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 715.9870304486 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.378066150 A.U. after 12 cycles Convg = 0.4375D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004962621 RMS 0.000704746 Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.29D-01 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00410 0.00581 0.00815 0.01771 Eigenvalues --- 0.02476 0.03107 0.03262 0.03417 0.03508 Eigenvalues --- 0.03640 0.03969 0.04037 0.04319 0.04589 Eigenvalues --- 0.04725 0.04759 0.05182 0.05394 0.05522 Eigenvalues --- 0.05722 0.07186 0.08495 0.11510 0.12401 Eigenvalues --- 0.13736 0.15813 0.15945 0.15979 0.16010 Eigenvalues --- 0.16074 0.16191 0.16780 0.18579 0.18836 Eigenvalues --- 0.22182 0.22302 0.23676 0.24818 0.25235 Eigenvalues --- 0.25779 0.26210 0.27080 0.27829 0.31627 Eigenvalues --- 0.34282 0.34311 0.34323 0.34393 0.34727 Eigenvalues --- 0.35636 0.36898 0.43897 0.44004 0.49265 Eigenvalues --- 0.58682 0.60987 0.61040 0.61278 0.62516 Eigenvalues --- 0.69933 0.74469 0.76314 0.78949 0.90668 Eigenvalues --- 0.975981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.635 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92803 0.07197 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02654745 RMS(Int)= 0.00072230 Iteration 2 RMS(Cart)= 0.00080343 RMS(Int)= 0.00023580 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00023580 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78343 -0.00044 0.00029 -0.00481 -0.00452 2.77891 R2 1.92613 -0.00002 0.00000 -0.00017 -0.00016 1.92596 R3 1.92522 -0.00008 -0.00002 -0.00015 -0.00017 1.92505 R4 2.89831 0.00021 0.00010 0.00047 0.00056 2.89887 R5 2.88928 0.00060 -0.00050 0.00590 0.00539 2.89468 R6 2.09183 0.00017 -0.00001 0.00087 0.00086 2.09269 R7 2.88424 -0.00004 0.00014 -0.00098 -0.00085 2.88339 R8 2.07494 -0.00005 -0.00002 0.00009 0.00007 2.07501 R9 2.06754 0.00003 0.00001 0.00001 0.00002 2.06756 R10 2.67718 0.00239 -0.00052 0.00971 0.00920 2.68638 R11 2.08076 -0.00018 0.00006 -0.00158 -0.00151 2.07925 R12 2.07326 -0.00028 0.00004 -0.00145 -0.00141 2.07184 R13 2.29436 -0.00138 0.00003 -0.00231 -0.00228 2.29207 R14 2.53803 0.00496 -0.00018 0.01141 0.01123 2.54926 R15 2.69925 0.00250 0.00269 0.00682 0.00951 2.70876 R16 2.44120 0.00053 0.00038 -0.00243 -0.00205 2.43915 R17 2.64451 -0.00173 0.00002 0.00022 0.00024 2.64475 R18 2.61461 -0.00055 -0.00097 0.00564 0.00467 2.61928 R19 1.91843 -0.00023 0.00014 -0.00030 -0.00015 1.91828 R20 1.92179 -0.00053 0.00022 -0.00068 -0.00046 1.92134 R21 1.91584 -0.00077 -0.00029 0.00161 0.00133 1.91717 R22 1.91542 -0.00058 -0.00030 0.00195 0.00165 1.91707 R23 1.84401 0.00085 -0.00052 0.00560 0.00508 1.84909 A1 1.89031 0.00021 0.00015 0.00136 0.00151 1.89181 A2 1.90150 0.00013 -0.00006 0.00174 0.00167 1.90317 A3 1.86675 -0.00007 -0.00003 0.00142 0.00139 1.86814 A4 1.91710 -0.00004 -0.00004 0.00129 0.00125 1.91834 A5 1.83694 0.00006 -0.00009 0.00082 0.00072 1.83766 A6 1.96469 0.00003 0.00002 0.00010 0.00012 1.96480 A7 2.02616 0.00007 0.00008 0.00047 0.00055 2.02671 A8 1.89678 0.00002 -0.00000 -0.00074 -0.00074 1.89604 A9 1.82199 -0.00013 0.00005 -0.00204 -0.00199 1.82000 A10 1.98720 0.00042 -0.00010 0.00394 0.00384 1.99104 A11 1.88082 -0.00011 -0.00004 -0.00067 -0.00071 1.88011 A12 1.91557 -0.00012 0.00011 -0.00094 -0.00084 1.91473 A13 1.88394 -0.00018 -0.00002 -0.00244 -0.00246 1.88148 A14 1.92595 -0.00009 0.00000 0.00071 0.00071 1.92667 A15 1.86560 0.00005 0.00005 -0.00096 -0.00091 1.86469 A16 1.86577 0.00001 0.00014 -0.00284 -0.00270 1.86307 A17 1.93283 0.00008 -0.00018 0.00228 0.00208 1.93491 A18 1.94561 0.00018 -0.00022 0.00282 0.00259 1.94820 A19 1.91413 -0.00010 0.00024 -0.00305 -0.00281 1.91132 A20 1.92341 -0.00021 0.00014 -0.00258 -0.00244 1.92097 A21 1.88239 0.00003 -0.00011 0.00319 0.00307 1.88546 A22 2.13840 0.00045 0.00021 0.00038 0.00055 2.13896 A23 2.00550 -0.00014 0.00023 -0.00348 -0.00328 2.00222 A24 2.13927 -0.00030 -0.00047 0.00301 0.00251 2.14178 A25 1.89547 0.00013 -0.00032 -0.00279 -0.00311 1.89236 A26 1.90065 0.00169 -0.00032 -0.00072 -0.00104 1.89960 A27 2.07188 0.00013 -0.00015 0.00039 0.00023 2.07211 A28 2.20447 -0.00024 0.00009 0.00093 0.00102 2.20549 A29 2.00682 0.00011 0.00006 -0.00130 -0.00124 2.00558 A30 1.93453 -0.00018 -0.00024 -0.02434 -0.02537 1.90916 A31 1.96964 -0.00093 -0.00126 -0.02444 -0.02646 1.94317 A32 1.93951 0.00007 -0.00047 -0.02811 -0.03007 1.90944 A33 1.99490 -0.00055 -0.00023 -0.01661 -0.01724 1.97766 A34 1.95906 -0.00038 0.00007 -0.01437 -0.01471 1.94435 A35 1.97762 0.00042 0.00050 -0.01578 -0.01593 1.96169 A36 1.85290 -0.00002 -0.00060 0.00462 0.00402 1.85692 D1 -3.08683 0.00004 -0.00129 0.01624 0.01495 -3.07188 D2 -0.89365 0.00014 -0.00128 0.01811 0.01683 -0.87682 D3 1.08028 0.00003 -0.00127 0.01621 0.01494 1.09522 D4 1.17175 -0.00006 -0.00131 0.01290 0.01159 1.18334 D5 -2.91825 0.00004 -0.00130 0.01476 0.01347 -2.90478 D6 -0.94432 -0.00007 -0.00128 0.01286 0.01157 -0.93275 D7 -2.89463 0.00008 -0.00019 0.00833 0.00814 -2.88649 D8 -0.80557 0.00004 -0.00030 0.00724 0.00694 -0.79863 D9 1.21995 -0.00003 -0.00021 0.00523 0.00502 1.22497 D10 1.30792 -0.00001 -0.00009 0.00595 0.00586 1.31378 D11 -2.88620 -0.00005 -0.00020 0.00486 0.00466 -2.88154 D12 -0.86068 -0.00011 -0.00010 0.00285 0.00274 -0.85794 D13 -0.73827 0.00009 -0.00020 0.00880 0.00860 -0.72967 D14 1.35079 0.00005 -0.00031 0.00771 0.00740 1.35819 D15 -2.90687 -0.00001 -0.00022 0.00570 0.00548 -2.90139 D16 0.96512 -0.00047 0.00108 -0.04423 -0.04315 0.92198 D17 -2.18156 -0.00015 0.00370 -0.06395 -0.06025 -2.24181 D18 3.08889 -0.00044 0.00101 -0.04168 -0.04067 3.04821 D19 -0.05779 -0.00012 0.00362 -0.06140 -0.05778 -0.11557 D20 -1.10705 -0.00047 0.00108 -0.04378 -0.04270 -1.14975 D21 2.02945 -0.00015 0.00370 -0.06350 -0.05980 1.96965 D22 3.05489 -0.00001 -0.00023 -0.00359 -0.00382 3.05107 D23 0.97054 0.00006 -0.00050 0.00054 0.00004 0.97057 D24 -1.12533 -0.00016 -0.00009 -0.00691 -0.00701 -1.13234 D25 0.96759 -0.00001 -0.00010 -0.00351 -0.00362 0.96398 D26 -1.11676 0.00006 -0.00038 0.00062 0.00024 -1.11652 D27 3.07055 -0.00016 0.00003 -0.00683 -0.00680 3.06375 D28 -1.06529 0.00008 -0.00015 -0.00135 -0.00150 -1.06679 D29 3.13354 0.00015 -0.00043 0.00278 0.00236 3.13589 D30 1.03767 -0.00007 -0.00002 -0.00467 -0.00469 1.03298 D31 -3.10752 0.00005 0.00056 0.00894 0.00950 -3.09802 D32 -1.01113 0.00010 0.00056 0.00829 0.00886 -1.00228 D33 1.05858 -0.00005 0.00066 0.00877 0.00943 1.06801 D34 -3.13931 -0.00015 -0.00128 0.00955 0.00827 -3.13104 D35 -0.00281 0.00018 0.00132 -0.01019 -0.00887 -0.01168 D36 -2.97890 -0.00027 0.00024 0.00187 0.00211 -2.97679 D37 -2.98959 0.00053 0.00071 0.02734 0.02806 -2.96153 D38 0.15733 0.00040 0.00074 0.02160 0.02233 0.17967 D39 -0.07053 -0.00041 -0.00250 -0.00461 -0.00652 -0.07705 D40 -2.25873 0.00036 -0.00076 0.07060 0.06925 -2.18949 D41 3.06632 -0.00030 -0.00252 0.00050 -0.00143 3.06490 D42 0.87812 0.00047 -0.00079 0.07572 0.07433 0.95245 D43 -2.47475 0.00026 -0.00220 0.05259 0.05015 -2.42460 D44 -0.19142 -0.00001 -0.00163 0.00077 -0.00062 -0.19205 D45 0.67200 0.00014 -0.00217 0.04702 0.04461 0.71661 D46 2.95533 -0.00014 -0.00161 -0.00480 -0.00616 2.94917 Item Value Threshold Converged? Maximum Force 0.004963 0.002500 NO RMS Force 0.000705 0.001667 YES Maximum Displacement 0.107265 0.010000 NO RMS Displacement 0.026710 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470537 0.000000 3 C 2.460147 1.534016 0.000000 4 C 3.826408 2.567341 1.525824 0.000000 5 C 2.386819 1.531796 2.601687 3.297344 0.000000 6 O 4.802538 3.764598 2.366210 1.421572 4.560815 7 N 6.058270 4.876328 3.648325 2.315938 5.523076 8 C 7.018487 5.948040 4.580979 3.442312 6.610250 9 N 8.309228 7.180976 5.886639 4.628066 7.803960 10 N 7.124923 6.252558 4.757388 3.987849 6.946327 11 O 2.814451 2.411846 3.731614 4.436613 1.212912 12 O 3.441515 2.427845 2.779527 3.107891 1.349011 13 H 1.019177 2.036419 3.340035 4.581184 2.472504 14 H 1.018693 2.043966 2.713938 4.027328 3.278257 15 H 2.153867 1.107404 2.159909 2.676672 2.099876 16 H 2.569133 2.141121 1.098045 2.134999 3.497301 17 H 2.790221 2.163826 1.094106 2.165290 2.782514 18 H 4.066911 2.803823 2.175897 1.100291 3.672119 19 H 4.271154 2.884427 2.182455 1.096372 3.074790 20 H 8.373574 7.151131 5.999632 4.604139 7.717030 21 H 8.964367 7.824847 6.509729 5.277917 8.320149 22 H 7.835076 7.049255 5.538763 4.831786 7.846537 23 H 6.282902 5.529280 4.002579 3.506814 6.281302 24 H 4.127415 3.250071 3.754043 4.020133 1.876801 6 7 8 9 10 6 O 0.000000 7 N 1.433412 0.000000 8 C 2.217111 1.290744 0.000000 9 N 3.536869 2.315390 1.399542 0.000000 10 N 2.596057 2.389297 1.386061 2.348209 0.000000 11 O 5.745053 6.660367 7.783377 8.942475 8.155898 12 O 4.194981 5.034109 6.026238 7.193546 6.326412 13 H 5.682191 6.867952 7.894075 9.153632 8.072430 14 H 4.867150 6.118196 7.036983 8.298397 7.134562 15 H 3.980939 4.876720 6.053081 7.163984 6.566470 16 H 2.545751 3.873114 4.672548 5.968692 4.735869 17 H 2.631186 3.973704 4.711825 6.081454 4.629336 18 H 2.067924 2.536394 3.767006 4.756045 4.548785 19 H 2.071779 2.574106 3.700665 4.786694 4.326289 20 H 3.763515 2.364616 1.983017 1.015111 3.206492 21 H 4.174643 3.022011 2.006958 1.016727 2.575835 22 H 3.413473 3.150455 2.015777 2.519151 1.014521 23 H 2.143723 2.530513 1.994135 3.218618 1.014470 24 H 5.091125 5.825157 6.800066 7.908513 7.116128 11 12 13 14 15 11 O 0.000000 12 O 2.249363 0.000000 13 H 2.423504 3.719025 0.000000 14 H 3.715507 4.307869 1.638541 0.000000 15 H 2.709189 3.047477 2.447758 2.400853 0.000000 16 H 4.518591 3.847965 3.538757 2.405725 2.582593 17 H 3.930735 2.625269 3.677868 3.217572 3.058577 18 H 4.662730 3.750815 4.716409 4.107451 2.460768 19 H 4.181379 2.529259 4.896823 4.683678 3.027897 20 H 8.796390 7.143450 9.148682 8.379141 6.998482 21 H 9.464902 7.572959 9.811996 9.026191 7.889017 22 H 9.054973 7.290256 8.806954 7.745658 7.332516 23 H 7.492370 5.737996 7.254151 6.291100 5.950426 24 H 2.282203 0.978498 4.216800 5.059895 3.787719 16 17 18 19 20 16 H 0.000000 17 H 1.760340 0.000000 18 H 2.506852 3.082600 0.000000 19 H 3.064167 2.522020 1.777465 0.000000 20 H 6.156911 6.323120 4.552249 4.672297 0.000000 21 H 6.672657 6.567517 5.534333 5.292647 1.658289 22 H 5.360902 5.443455 5.290258 5.267380 3.485444 23 H 3.924426 3.787797 4.192306 3.962550 3.964938 24 H 4.813675 3.545490 4.609932 3.314321 7.817560 21 22 23 24 21 H 0.000000 22 H 2.709330 0.000000 23 H 3.543538 1.686023 0.000000 24 H 8.219558 8.100710 6.570560 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.244545 1.684519 0.002583 2 6 0 -2.354224 0.586126 -0.401573 3 6 0 -0.939237 0.835895 0.135672 4 6 0 0.133648 -0.039066 -0.505811 5 6 0 -3.044041 -0.692471 0.083959 6 8 0 1.383210 0.400695 0.010010 7 7 0 2.424557 -0.360576 -0.615077 8 6 0 3.539973 -0.112471 -0.014819 9 7 0 4.729945 -0.573976 -0.589013 10 7 0 3.696624 0.583143 1.173772 11 8 0 -4.195413 -0.957395 -0.190473 12 8 0 -2.262238 -1.511671 0.817122 13 1 0 -4.189681 1.463250 -0.308026 14 1 0 -2.963017 2.535701 -0.481119 15 1 0 -2.299208 0.466128 -1.501080 16 1 0 -0.684177 1.884107 -0.069020 17 1 0 -0.930598 0.714106 1.222944 18 1 0 0.127939 0.073090 -1.600356 19 1 0 -0.017262 -1.099665 -0.272596 20 1 0 4.514250 -1.129911 -1.410512 21 1 0 5.264259 -1.136084 0.068465 22 1 0 4.489362 1.216210 1.166970 23 1 0 2.835997 1.044369 1.448983 24 1 0 -2.815119 -2.284184 1.051651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4420869 0.3072612 0.2916259 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 715.5148255503 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.378057463 A.U. after 12 cycles Convg = 0.7552D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002439771 RMS 0.000614275 Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.26D-02 RLast= 1.94D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00232 0.00400 0.00577 0.00838 0.02283 Eigenvalues --- 0.02466 0.03101 0.03267 0.03413 0.03548 Eigenvalues --- 0.03944 0.03971 0.04239 0.04560 0.04679 Eigenvalues --- 0.04752 0.05092 0.05347 0.05554 0.05683 Eigenvalues --- 0.05828 0.07200 0.08534 0.11501 0.12436 Eigenvalues --- 0.13724 0.15718 0.15926 0.16002 0.16046 Eigenvalues --- 0.16117 0.16178 0.17097 0.18637 0.18981 Eigenvalues --- 0.22188 0.22228 0.23473 0.24924 0.25207 Eigenvalues --- 0.25705 0.26540 0.27129 0.27804 0.31495 Eigenvalues --- 0.34205 0.34309 0.34319 0.34385 0.34729 Eigenvalues --- 0.35523 0.36894 0.43898 0.44006 0.48116 Eigenvalues --- 0.58013 0.61007 0.61046 0.62270 0.62488 Eigenvalues --- 0.70294 0.74987 0.76002 0.78912 0.88933 Eigenvalues --- 0.975761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.436 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.01139536 RMS(Int)= 0.00021935 Iteration 2 RMS(Cart)= 0.00019687 RMS(Int)= 0.00008861 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008861 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77891 0.00037 0.00000 0.00086 0.00086 2.77977 R2 1.92596 -0.00006 0.00000 0.00002 0.00002 1.92598 R3 1.92505 -0.00011 0.00000 -0.00010 -0.00010 1.92496 R4 2.89887 0.00024 0.00000 0.00052 0.00052 2.89939 R5 2.89468 -0.00070 0.00000 -0.00130 -0.00130 2.89337 R6 2.09269 0.00019 0.00000 0.00012 0.00012 2.09281 R7 2.88339 0.00008 0.00000 -0.00005 -0.00005 2.88334 R8 2.07501 -0.00008 0.00000 -0.00014 -0.00014 2.07486 R9 2.06756 0.00009 0.00000 0.00004 0.00004 2.06760 R10 2.68638 0.00020 0.00000 -0.00077 -0.00077 2.68561 R11 2.07925 0.00007 0.00000 0.00032 0.00032 2.07957 R12 2.07184 -0.00019 0.00000 -0.00000 -0.00000 2.07184 R13 2.29207 -0.00084 0.00000 0.00001 0.00001 2.29208 R14 2.54926 0.00022 0.00000 -0.00118 -0.00118 2.54808 R15 2.70876 -0.00018 0.00000 -0.00706 -0.00706 2.70169 R16 2.43915 0.00150 0.00000 0.00085 0.00085 2.44000 R17 2.64475 0.00149 0.00000 -0.00094 -0.00094 2.64381 R18 2.61928 -0.00067 0.00000 -0.00099 -0.00099 2.61829 R19 1.91828 0.00142 0.00000 0.00021 0.00021 1.91849 R20 1.92134 0.00141 0.00000 -0.00005 -0.00005 1.92128 R21 1.91717 -0.00045 0.00000 -0.00092 -0.00092 1.91625 R22 1.91707 -0.00049 0.00000 -0.00088 -0.00088 1.91619 R23 1.84909 -0.00177 0.00000 -0.00126 -0.00126 1.84783 A1 1.89181 0.00014 0.00000 0.00079 0.00079 1.89260 A2 1.90317 0.00018 0.00000 -0.00006 -0.00006 1.90311 A3 1.86814 -0.00006 0.00000 0.00002 0.00002 1.86816 A4 1.91834 -0.00032 0.00000 -0.00010 -0.00010 1.91825 A5 1.83766 0.00029 0.00000 0.00022 0.00022 1.83788 A6 1.96480 0.00013 0.00000 0.00044 0.00044 1.96524 A7 2.02671 0.00009 0.00000 -0.00030 -0.00030 2.02642 A8 1.89604 0.00007 0.00000 0.00026 0.00026 1.89630 A9 1.82000 -0.00024 0.00000 -0.00052 -0.00052 1.81948 A10 1.99104 0.00027 0.00000 0.00005 0.00005 1.99110 A11 1.88011 -0.00019 0.00000 -0.00037 -0.00037 1.87974 A12 1.91473 0.00002 0.00000 0.00064 0.00064 1.91537 A13 1.88148 -0.00004 0.00000 0.00001 0.00001 1.88149 A14 1.92667 -0.00010 0.00000 -0.00021 -0.00021 1.92646 A15 1.86469 0.00003 0.00000 -0.00016 -0.00016 1.86453 A16 1.86307 0.00004 0.00000 0.00052 0.00052 1.86359 A17 1.93491 -0.00002 0.00000 -0.00002 -0.00002 1.93489 A18 1.94820 0.00011 0.00000 0.00029 0.00029 1.94849 A19 1.91132 -0.00007 0.00000 0.00012 0.00012 1.91144 A20 1.92097 -0.00007 0.00000 -0.00051 -0.00051 1.92046 A21 1.88546 0.00000 0.00000 -0.00039 -0.00039 1.88507 A22 2.13896 0.00101 0.00000 0.00160 0.00159 2.14055 A23 2.00222 0.00003 0.00000 0.00019 0.00018 2.00240 A24 2.14178 -0.00103 0.00000 -0.00161 -0.00162 2.14016 A25 1.89236 0.00051 0.00000 0.00124 0.00124 1.89361 A26 1.89960 0.00244 0.00000 0.00277 0.00277 1.90238 A27 2.07211 0.00013 0.00000 0.00047 0.00047 2.07259 A28 2.20549 0.00000 0.00000 -0.00140 -0.00140 2.20409 A29 2.00558 -0.00013 0.00000 0.00093 0.00093 2.00651 A30 1.90916 0.00151 0.00000 0.01647 0.01615 1.92531 A31 1.94317 0.00127 0.00000 0.01714 0.01683 1.96000 A32 1.90944 0.00041 0.00000 0.01906 0.01849 1.92793 A33 1.97766 0.00035 0.00000 0.01023 0.01010 1.98775 A34 1.94435 0.00029 0.00000 0.00768 0.00754 1.95189 A35 1.96169 0.00043 0.00000 0.01087 0.01066 1.97234 A36 1.85692 -0.00107 0.00000 -0.00279 -0.00279 1.85413 D1 -3.07188 0.00003 0.00000 -0.00020 -0.00020 -3.07208 D2 -0.87682 0.00013 0.00000 -0.00048 -0.00048 -0.87730 D3 1.09522 0.00008 0.00000 -0.00076 -0.00076 1.09446 D4 1.18334 -0.00007 0.00000 -0.00062 -0.00062 1.18272 D5 -2.90478 0.00004 0.00000 -0.00090 -0.00090 -2.90568 D6 -0.93275 -0.00002 0.00000 -0.00118 -0.00118 -0.93393 D7 -2.88649 0.00014 0.00000 -0.00000 -0.00000 -2.88649 D8 -0.79863 0.00012 0.00000 -0.00021 -0.00021 -0.79884 D9 1.22497 0.00006 0.00000 -0.00027 -0.00027 1.22470 D10 1.31378 -0.00006 0.00000 -0.00002 -0.00002 1.31377 D11 -2.88154 -0.00007 0.00000 -0.00023 -0.00023 -2.88177 D12 -0.85794 -0.00014 0.00000 -0.00028 -0.00028 -0.85822 D13 -0.72967 0.00014 0.00000 0.00065 0.00065 -0.72902 D14 1.35819 0.00012 0.00000 0.00044 0.00044 1.35863 D15 -2.90139 0.00006 0.00000 0.00038 0.00038 -2.90101 D16 0.92198 -0.00063 0.00000 -0.00460 -0.00461 0.91737 D17 -2.24181 0.00021 0.00000 0.00450 0.00451 -2.23731 D18 3.04821 -0.00077 0.00000 -0.00475 -0.00475 3.04347 D19 -0.11557 0.00008 0.00000 0.00436 0.00436 -0.11121 D20 -1.14975 -0.00080 0.00000 -0.00496 -0.00496 -1.15471 D21 1.96965 0.00005 0.00000 0.00415 0.00415 1.97380 D22 3.05107 -0.00013 0.00000 -0.00231 -0.00231 3.04876 D23 0.97057 -0.00006 0.00000 -0.00275 -0.00275 0.96782 D24 -1.13234 -0.00012 0.00000 -0.00244 -0.00244 -1.13478 D25 0.96398 -0.00003 0.00000 -0.00188 -0.00188 0.96210 D26 -1.11652 0.00004 0.00000 -0.00233 -0.00233 -1.11885 D27 3.06375 -0.00002 0.00000 -0.00201 -0.00201 3.06174 D28 -1.06679 0.00002 0.00000 -0.00158 -0.00158 -1.06838 D29 3.13589 0.00009 0.00000 -0.00203 -0.00203 3.13386 D30 1.03298 0.00002 0.00000 -0.00171 -0.00171 1.03127 D31 -3.09802 0.00008 0.00000 -0.00428 -0.00428 -3.10230 D32 -1.00228 0.00004 0.00000 -0.00394 -0.00394 -1.00621 D33 1.06801 -0.00004 0.00000 -0.00465 -0.00465 1.06335 D34 -3.13104 -0.00033 0.00000 -0.00349 -0.00348 -3.13452 D35 -0.01168 0.00055 0.00000 0.00568 0.00567 -0.00601 D36 -2.97679 -0.00005 0.00000 -0.00609 -0.00609 -2.98288 D37 -2.96153 -0.00102 0.00000 -0.01238 -0.01238 -2.97391 D38 0.17967 -0.00076 0.00000 -0.01048 -0.01048 0.16919 D39 -0.07705 0.00108 0.00000 0.00765 0.00787 -0.06918 D40 -2.18949 -0.00126 0.00000 -0.03829 -0.03851 -2.22799 D41 3.06490 0.00085 0.00000 0.00596 0.00618 3.07107 D42 0.95245 -0.00150 0.00000 -0.03998 -0.04020 0.91226 D43 -2.42460 -0.00086 0.00000 -0.02432 -0.02440 -2.44900 D44 -0.19205 0.00027 0.00000 0.00563 0.00571 -0.18634 D45 0.71661 -0.00060 0.00000 -0.02248 -0.02256 0.69405 D46 2.94917 0.00053 0.00000 0.00747 0.00755 2.95672 Item Value Threshold Converged? Maximum Force 0.002440 0.002500 YES RMS Force 0.000614 0.001667 YES Maximum Displacement 0.057358 0.010000 NO RMS Displacement 0.011378 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470990 0.000000 3 C 2.460659 1.534292 0.000000 4 C 3.826955 2.567593 1.525797 0.000000 5 C 2.386824 1.531106 2.601094 3.296862 0.000000 6 O 4.802869 3.764720 2.366325 1.421165 4.560938 7 N 6.056393 4.874286 3.645590 2.313608 5.520042 8 C 7.018120 5.948113 4.580576 3.442430 6.611303 9 N 8.309514 7.179959 5.885911 4.626328 7.800244 10 N 7.123036 6.253211 4.756964 3.989205 6.953050 11 O 2.813861 2.412256 3.731563 4.437721 1.212916 12 O 3.439328 2.426872 2.778264 3.109046 1.348386 13 H 1.019187 2.037373 3.340900 4.582264 2.473665 14 H 1.018643 2.044288 2.714049 4.027569 3.278127 15 H 2.154617 1.107465 2.160388 2.677012 2.098920 16 H 2.569235 2.141027 1.097969 2.134930 3.496456 17 H 2.791054 2.164551 1.094125 2.165129 2.782718 18 H 4.066887 2.802916 2.175989 1.100460 3.669780 19 H 4.272754 2.885974 2.182635 1.096372 3.075864 20 H 8.388764 7.164442 6.013215 4.616626 7.725396 21 H 8.979790 7.843931 6.524888 5.297648 8.343193 22 H 7.850117 7.064583 5.554222 4.845899 7.863703 23 H 6.285275 5.535846 4.008022 3.515618 6.295530 24 H 4.122619 3.247220 3.751913 4.021293 1.873892 6 7 8 9 10 6 O 0.000000 7 N 1.429674 0.000000 8 C 2.216533 1.291191 0.000000 9 N 3.536119 2.315657 1.399043 0.000000 10 N 2.595575 2.388377 1.385537 2.348040 0.000000 11 O 5.746048 6.659147 7.785570 8.940136 8.162905 12 O 4.196812 5.032743 6.030253 7.190472 6.339290 13 H 5.682882 6.866702 7.894352 9.153961 8.071782 14 H 4.866525 6.116365 7.035091 8.299638 7.127457 15 H 3.980506 4.875579 6.052687 7.163427 6.564784 16 H 2.545194 3.870985 4.670663 5.970189 4.728577 17 H 2.632050 3.969850 4.712018 6.079476 4.633184 18 H 2.067785 2.537199 3.767465 4.756912 4.546919 19 H 2.071064 2.570172 3.701173 4.780935 4.333350 20 H 3.776515 2.380415 1.993513 1.015222 3.213738 21 H 4.188082 3.042307 2.017540 1.016698 2.575172 22 H 3.428032 3.159666 2.021374 2.521251 1.014033 23 H 2.150962 2.535472 1.998256 3.221639 1.014005 24 H 5.093487 5.824928 6.805917 7.906153 7.132474 11 12 13 14 15 11 O 0.000000 12 O 2.247817 0.000000 13 H 2.424171 3.718047 0.000000 14 H 3.715809 4.305852 1.638519 0.000000 15 H 2.711208 3.047874 2.448933 2.402001 0.000000 16 H 4.518359 3.846314 3.538952 2.405395 2.582912 17 H 3.930014 2.623111 3.679109 3.217688 3.059286 18 H 4.662898 3.751005 4.716522 4.107793 2.459648 19 H 4.184079 2.532378 4.899423 4.684959 3.029849 20 H 8.806506 7.150887 9.163851 8.396422 7.012976 21 H 9.490447 7.599625 9.830014 9.038288 7.909907 22 H 9.072338 7.309744 8.822322 7.757709 7.345639 23 H 7.506277 5.758991 7.258071 6.286681 5.954387 24 H 2.277135 0.977829 4.212809 5.055527 3.786392 16 17 18 19 20 16 H 0.000000 17 H 1.760192 0.000000 18 H 2.507773 3.082627 0.000000 19 H 3.064170 2.521458 1.777349 0.000000 20 H 6.173930 6.333747 4.568640 4.678275 0.000000 21 H 6.682637 6.580608 5.556305 5.316362 1.669141 22 H 5.373730 5.461311 5.302432 5.281604 3.492329 23 H 3.919822 3.798597 4.196500 3.978610 3.978455 24 H 4.810944 3.542674 4.609879 3.317950 7.824542 21 22 23 24 21 H 0.000000 22 H 2.686570 0.000000 23 H 3.546909 1.691220 0.000000 24 H 8.250061 8.121694 6.594689 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.243956 1.684807 -0.003760 2 6 0 -2.354139 0.584126 -0.404435 3 6 0 -0.939069 0.834178 0.133247 4 6 0 0.133549 -0.043436 -0.504986 5 6 0 -3.044742 -0.692065 0.084123 6 8 0 1.383333 0.398100 0.007651 7 7 0 2.422063 -0.367197 -0.608245 8 6 0 3.540296 -0.111802 -0.015368 9 7 0 4.726540 -0.592718 -0.580050 10 7 0 3.700798 0.608063 1.157555 11 8 0 -4.197468 -0.956348 -0.185215 12 8 0 -2.265974 -1.506905 0.824192 13 1 0 -4.189331 1.464371 -0.314269 14 1 0 -2.960885 2.534458 -0.489143 15 1 0 -2.298622 0.460338 -1.503559 16 1 0 -0.683239 1.881522 -0.074500 17 1 0 -0.930700 0.715788 1.220916 18 1 0 0.126895 0.063605 -1.600208 19 1 0 -0.016764 -1.103081 -0.267099 20 1 0 4.523086 -1.162738 -1.395133 21 1 0 5.287726 -1.114953 0.087795 22 1 0 4.506533 1.223730 1.154545 23 1 0 2.844768 1.076957 1.432431 24 1 0 -2.822092 -2.275478 1.061212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4445364 0.3072206 0.2913835 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 715.5179709529 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.378225483 A.U. after 11 cycles Convg = 0.4340D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001485938 RMS 0.000357877 Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 7.88D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00230 0.00335 0.00539 0.00807 0.01880 Eigenvalues --- 0.02483 0.03179 0.03267 0.03419 0.03593 Eigenvalues --- 0.03958 0.04049 0.04155 0.04548 0.04731 Eigenvalues --- 0.04749 0.04940 0.05209 0.05488 0.05664 Eigenvalues --- 0.05814 0.07201 0.08538 0.11513 0.12435 Eigenvalues --- 0.13726 0.15868 0.15930 0.16001 0.16025 Eigenvalues --- 0.16072 0.16586 0.16820 0.18657 0.18815 Eigenvalues --- 0.22161 0.22237 0.23873 0.24791 0.25168 Eigenvalues --- 0.25611 0.26276 0.27113 0.27850 0.31856 Eigenvalues --- 0.34277 0.34308 0.34318 0.34405 0.34765 Eigenvalues --- 0.35770 0.37643 0.43895 0.43995 0.51678 Eigenvalues --- 0.55555 0.60910 0.61026 0.61049 0.62465 Eigenvalues --- 0.70724 0.74914 0.77772 0.78382 0.84240 Eigenvalues --- 0.972031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.447 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.91508 -0.38899 -0.40135 -0.41371 0.28897 Cosine: 0.798 > 0.500 Length: 1.537 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03050886 RMS(Int)= 0.00064668 Iteration 2 RMS(Cart)= 0.00085871 RMS(Int)= 0.00004978 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00004978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77977 0.00004 -0.00165 -0.00103 -0.00268 2.77709 R2 1.92598 -0.00009 -0.00020 -0.00028 -0.00048 1.92551 R3 1.92496 -0.00007 -0.00021 -0.00024 -0.00044 1.92451 R4 2.89939 0.00004 -0.00002 0.00097 0.00094 2.90034 R5 2.89337 -0.00040 0.00211 -0.00151 0.00060 2.89397 R6 2.09281 0.00017 0.00067 0.00089 0.00157 2.09437 R7 2.88334 0.00005 -0.00051 -0.00019 -0.00069 2.88265 R8 2.07486 -0.00003 -0.00008 -0.00010 -0.00018 2.07468 R9 2.06760 0.00006 0.00011 0.00009 0.00020 2.06780 R10 2.68561 0.00029 0.00491 0.00109 0.00599 2.69161 R11 2.07957 0.00003 -0.00054 -0.00003 -0.00057 2.07900 R12 2.07184 -0.00016 -0.00083 -0.00057 -0.00140 2.07044 R13 2.29208 -0.00062 -0.00187 -0.00014 -0.00201 2.29007 R14 2.54808 0.00092 0.00631 0.00151 0.00781 2.55589 R15 2.70169 0.00149 0.00170 -0.00317 -0.00147 2.70022 R16 2.44000 0.00098 0.00026 0.00019 0.00045 2.44045 R17 2.64381 -0.00029 -0.00130 -0.00019 -0.00149 2.64232 R18 2.61829 -0.00118 0.00045 0.00027 0.00072 2.61901 R19 1.91849 0.00035 0.00035 0.00029 0.00064 1.91913 R20 1.92128 0.00040 -0.00031 0.00070 0.00039 1.92168 R21 1.91625 -0.00059 -0.00074 -0.00026 -0.00100 1.91525 R22 1.91619 -0.00058 -0.00032 -0.00042 -0.00074 1.91545 R23 1.84783 -0.00111 0.00165 -0.00127 0.00038 1.84821 A1 1.89260 -0.00001 0.00138 0.00041 0.00178 1.89438 A2 1.90311 0.00015 0.00132 0.00107 0.00239 1.90550 A3 1.86816 -0.00000 0.00084 0.00157 0.00240 1.87056 A4 1.91825 -0.00026 -0.00011 -0.00044 -0.00056 1.91769 A5 1.83788 0.00023 0.00083 0.00268 0.00350 1.84139 A6 1.96524 0.00009 0.00109 0.00045 0.00154 1.96678 A7 2.02642 0.00009 0.00004 0.00005 0.00008 2.02650 A8 1.89630 0.00001 -0.00022 -0.00168 -0.00190 1.89440 A9 1.81948 -0.00014 -0.00158 -0.00093 -0.00251 1.81697 A10 1.99110 0.00022 0.00195 0.00194 0.00388 1.99498 A11 1.87974 -0.00015 -0.00116 -0.00158 -0.00274 1.87700 A12 1.91537 -0.00003 0.00017 0.00044 0.00060 1.91597 A13 1.88149 -0.00004 -0.00111 -0.00082 -0.00192 1.87957 A14 1.92646 -0.00005 0.00049 0.00031 0.00079 1.92725 A15 1.86453 0.00003 -0.00057 -0.00052 -0.00110 1.86343 A16 1.86359 -0.00003 -0.00142 -0.00080 -0.00221 1.86137 A17 1.93489 -0.00000 0.00143 -0.00021 0.00121 1.93610 A18 1.94849 0.00010 0.00226 0.00107 0.00331 1.95180 A19 1.91144 -0.00004 -0.00191 -0.00078 -0.00269 1.90875 A20 1.92046 -0.00003 -0.00204 0.00020 -0.00183 1.91863 A21 1.88507 0.00000 0.00155 0.00048 0.00200 1.88707 A22 2.14055 0.00062 0.00277 0.00230 0.00514 2.14569 A23 2.00240 0.00006 -0.00165 -0.00095 -0.00252 1.99988 A24 2.14016 -0.00067 -0.00132 -0.00139 -0.00264 2.13752 A25 1.89361 0.00026 -0.00075 0.00026 -0.00049 1.89312 A26 1.90238 0.00135 0.00290 0.00153 0.00443 1.90680 A27 2.07259 0.00011 0.00043 0.00067 0.00110 2.07368 A28 2.20409 -0.00002 -0.00213 0.00124 -0.00089 2.20320 A29 2.00651 -0.00009 0.00170 -0.00191 -0.00021 2.00630 A30 1.92531 0.00032 0.00530 -0.00074 0.00439 1.92970 A31 1.96000 -0.00015 0.00413 -0.00146 0.00249 1.96249 A32 1.92793 0.00022 0.00407 0.00137 0.00514 1.93307 A33 1.98775 -0.00020 0.00313 -0.00355 -0.00037 1.98738 A34 1.95189 -0.00004 0.00162 -0.00257 -0.00089 1.95100 A35 1.97234 0.00028 0.00557 -0.00208 0.00358 1.97592 A36 1.85413 -0.00057 -0.00211 -0.00169 -0.00380 1.85032 D1 -3.07208 0.00000 0.00528 0.01551 0.02079 -3.05129 D2 -0.87730 0.00010 0.00579 0.01703 0.02282 -0.85448 D3 1.09446 0.00012 0.00491 0.01767 0.02258 1.11703 D4 1.18272 -0.00007 0.00281 0.01284 0.01565 1.19837 D5 -2.90568 0.00003 0.00332 0.01436 0.01768 -2.88800 D6 -0.93393 0.00004 0.00244 0.01499 0.01743 -0.91649 D7 -2.88649 0.00014 0.00478 0.01727 0.02205 -2.86444 D8 -0.79884 0.00012 0.00380 0.01634 0.02014 -0.77871 D9 1.22470 0.00006 0.00256 0.01508 0.01763 1.24234 D10 1.31377 -0.00003 0.00376 0.01406 0.01783 1.33159 D11 -2.88177 -0.00004 0.00277 0.01314 0.01591 -2.86586 D12 -0.85822 -0.00010 0.00154 0.01187 0.01341 -0.84481 D13 -0.72902 0.00009 0.00592 0.01644 0.02236 -0.70666 D14 1.35863 0.00007 0.00493 0.01551 0.02044 1.37907 D15 -2.90101 0.00001 0.00369 0.01425 0.01794 -2.88307 D16 0.91737 -0.00041 -0.02575 -0.04608 -0.07182 0.84555 D17 -2.23731 -0.00001 -0.02376 -0.04978 -0.07357 -2.31087 D18 3.04347 -0.00052 -0.02525 -0.04462 -0.06985 2.97361 D19 -0.11121 -0.00012 -0.02326 -0.04832 -0.07160 -0.18281 D20 -1.15471 -0.00056 -0.02663 -0.04735 -0.07395 -1.22866 D21 1.97380 -0.00016 -0.02464 -0.05105 -0.07570 1.89810 D22 3.04876 -0.00010 -0.00635 -0.01028 -0.01662 3.03214 D23 0.96782 -0.00003 -0.00399 -0.00873 -0.01272 0.95510 D24 -1.13478 -0.00009 -0.00842 -0.00992 -0.01835 -1.15313 D25 0.96210 -0.00002 -0.00533 -0.00892 -0.01425 0.94785 D26 -1.11885 0.00005 -0.00297 -0.00738 -0.01034 -1.12919 D27 3.06174 -0.00002 -0.00741 -0.00856 -0.01598 3.04577 D28 -1.06838 -0.00001 -0.00427 -0.00799 -0.01226 -1.08064 D29 3.13386 0.00006 -0.00191 -0.00645 -0.00835 3.12551 D30 1.03127 -0.00001 -0.00635 -0.00763 -0.01399 1.01728 D31 -3.10230 0.00006 0.00163 0.00138 0.00301 -3.09929 D32 -1.00621 0.00002 0.00145 0.00023 0.00169 -1.00453 D33 1.06335 -0.00002 0.00095 0.00046 0.00140 1.06476 D34 -3.13452 -0.00012 -0.00051 0.00600 0.00543 -3.12909 D35 -0.00601 0.00029 0.00137 0.00233 0.00376 -0.00225 D36 -2.98288 -0.00013 -0.00548 -0.00503 -0.01050 -2.99339 D37 -2.97391 -0.00031 -0.00398 -0.00428 -0.00827 -2.98218 D38 0.16919 -0.00021 -0.00395 -0.00174 -0.00569 0.16350 D39 -0.06918 0.00016 0.00263 0.00540 0.00815 -0.06103 D40 -2.22799 -0.00025 -0.00874 0.00521 -0.00365 -2.23164 D41 3.07107 0.00006 0.00259 0.00314 0.00585 3.07692 D42 0.91226 -0.00034 -0.00878 0.00295 -0.00595 0.90631 D43 -2.44900 -0.00021 -0.00688 0.00753 0.00067 -2.44833 D44 -0.18634 -0.00002 0.00550 -0.00088 0.00458 -0.18175 D45 0.69405 -0.00011 -0.00685 0.00999 0.00317 0.69722 D46 2.95672 0.00008 0.00553 0.00158 0.00708 2.96379 Item Value Threshold Converged? Maximum Force 0.001486 0.002500 YES RMS Force 0.000358 0.001667 YES Maximum Displacement 0.158563 0.010000 NO RMS Displacement 0.030711 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469572 0.000000 3 C 2.459444 1.534792 0.000000 4 C 3.824449 2.570934 1.525430 0.000000 5 C 2.389151 1.531425 2.601856 3.311214 0.000000 6 O 4.796392 3.767458 2.366573 1.424336 4.578287 7 N 6.049212 4.877591 3.644916 2.315138 5.543126 8 C 7.013351 5.954672 4.584361 3.447745 6.640560 9 N 8.301757 7.183647 5.887711 4.628614 7.826874 10 N 7.122735 6.264234 4.765197 3.998723 6.987946 11 O 2.793181 2.414968 3.729678 4.467659 1.211853 12 O 3.471579 2.428584 2.783702 3.098918 1.352521 13 H 1.018933 2.037185 3.339886 4.584012 2.468123 14 H 1.018409 2.044515 2.721763 4.024055 3.278792 15 H 2.155087 1.108294 2.160017 2.672134 2.097809 16 H 2.557565 2.139341 1.097876 2.133106 3.493883 17 H 2.799029 2.165508 1.094232 2.165456 2.778942 18 H 4.057156 2.802754 2.176311 1.100160 3.680730 19 H 4.285309 2.900631 2.184103 1.095631 3.106565 20 H 8.382641 7.169553 6.016328 4.620206 7.752888 21 H 8.979150 7.853982 6.529413 5.303603 8.379177 22 H 7.844673 7.071927 5.562209 4.853970 7.894773 23 H 6.286024 5.547171 4.017392 3.525707 6.327880 24 H 4.148048 3.247522 3.755601 4.020896 1.875040 6 7 8 9 10 6 O 0.000000 7 N 1.428894 0.000000 8 C 2.219552 1.291432 0.000000 9 N 3.538445 2.315921 1.398253 0.000000 10 N 2.599832 2.388396 1.385919 2.347535 0.000000 11 O 5.771217 6.701618 7.828210 8.986597 8.199443 12 O 4.207460 5.035124 6.051657 7.200825 6.385848 13 H 5.680537 6.865695 7.894693 9.151967 8.074717 14 H 4.859075 6.103268 7.023493 8.283765 7.121488 15 H 3.975996 4.869023 6.047595 7.154640 6.564199 16 H 2.535876 3.861926 4.661323 5.961968 4.717563 17 H 2.637618 3.973803 4.724937 6.089479 4.655017 18 H 2.068380 2.535779 3.765775 4.753122 4.547149 19 H 2.071954 2.570772 3.707386 4.781840 4.346676 20 H 3.781526 2.385073 1.995999 1.015559 3.215825 21 H 4.191059 3.045003 2.018627 1.016907 2.574500 22 H 3.433018 3.159063 2.021067 2.521337 1.013506 23 H 2.154480 2.533808 1.997710 3.220809 1.013612 24 H 5.111615 5.840918 6.840586 7.931888 7.189682 11 12 13 14 15 11 O 0.000000 12 O 2.248962 0.000000 13 H 2.394771 3.737326 0.000000 14 H 3.698396 4.331845 1.639581 0.000000 15 H 2.740440 3.017869 2.458833 2.398668 0.000000 16 H 4.510214 3.853471 3.532760 2.407074 2.588615 17 H 3.908625 2.647062 3.679288 3.239226 3.058186 18 H 4.702116 3.723832 4.715015 4.093008 2.451795 19 H 4.236071 2.522386 4.915594 4.693518 3.033335 20 H 8.861559 7.150319 9.164571 8.380956 7.005385 21 H 9.545215 7.623128 9.835127 9.028872 7.907395 22 H 9.103518 7.355294 8.819766 7.746107 7.340666 23 H 7.533760 5.810871 7.260850 6.284338 5.955535 24 H 2.274461 0.978029 4.225248 5.075306 3.762135 16 17 18 19 20 16 H 0.000000 17 H 1.759484 0.000000 18 H 2.510591 3.083162 0.000000 19 H 3.063203 2.519359 1.777797 0.000000 20 H 6.169928 6.342914 4.567229 4.679438 0.000000 21 H 6.674199 6.592786 5.556756 5.323057 1.672561 22 H 5.362968 5.485494 5.299552 5.292918 3.492735 23 H 3.908420 3.822982 4.197476 3.992405 3.980287 24 H 4.815061 3.556911 4.595047 3.323395 7.840686 21 22 23 24 21 H 0.000000 22 H 2.685255 0.000000 23 H 3.545436 1.692453 0.000000 24 H 8.290725 8.177688 6.653397 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.226711 1.699024 -0.026679 2 6 0 -2.351804 0.580948 -0.406265 3 6 0 -0.937825 0.815184 0.142719 4 6 0 0.135874 -0.062178 -0.493162 5 6 0 -3.064969 -0.682018 0.085237 6 8 0 1.386388 0.386583 0.020223 7 7 0 2.427616 -0.374217 -0.595216 8 6 0 3.549947 -0.107592 -0.014630 9 7 0 4.733100 -0.593286 -0.579751 10 7 0 3.716308 0.627840 1.148226 11 8 0 -4.236890 -0.903037 -0.130025 12 8 0 -2.276550 -1.544457 0.766344 13 1 0 -4.176608 1.482987 -0.325426 14 1 0 -2.936610 2.536205 -0.528799 15 1 0 -2.285389 0.443729 -1.504024 16 1 0 -0.674533 1.862158 -0.056915 17 1 0 -0.937557 0.691416 1.229929 18 1 0 0.132050 0.043486 -1.588229 19 1 0 -0.008219 -1.121293 -0.252498 20 1 0 4.530509 -1.170589 -1.390329 21 1 0 5.303695 -1.101586 0.091183 22 1 0 4.518878 1.246529 1.130901 23 1 0 2.859276 1.092899 1.425037 24 1 0 -2.848603 -2.300237 1.007370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4650210 0.3058442 0.2895894 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.9494831160 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.378377242 A.U. after 12 cycles Convg = 0.8304D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001683365 RMS 0.000337699 Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 2.00D-01 DXMaxT set to 5.99D-01 Eigenvalues --- 0.00086 0.00235 0.00495 0.00794 0.01673 Eigenvalues --- 0.02473 0.03189 0.03268 0.03414 0.03662 Eigenvalues --- 0.03951 0.04060 0.04166 0.04516 0.04693 Eigenvalues --- 0.04748 0.05039 0.05249 0.05497 0.05654 Eigenvalues --- 0.06042 0.07192 0.08579 0.11579 0.12466 Eigenvalues --- 0.13717 0.15834 0.15954 0.16016 0.16067 Eigenvalues --- 0.16134 0.16472 0.16861 0.18689 0.18779 Eigenvalues --- 0.21965 0.22225 0.23837 0.24806 0.25411 Eigenvalues --- 0.25731 0.26283 0.27241 0.27917 0.31703 Eigenvalues --- 0.34293 0.34311 0.34325 0.34404 0.34789 Eigenvalues --- 0.35880 0.38098 0.43897 0.43991 0.50862 Eigenvalues --- 0.60239 0.61027 0.61058 0.62426 0.63312 Eigenvalues --- 0.72583 0.74996 0.76821 0.79796 0.97052 Eigenvalues --- 1.132541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.020 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.42426 -0.56361 -0.34673 -0.55347 0.17178 DIIS coeff's: -0.14112 0.00283 0.00606 Cosine: 0.830 > 0.500 Length: 1.211 GDIIS step was calculated using 8 of the last 15 vectors. Maximum step size ( 0.599) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.08070604 RMS(Int)= 0.00781891 Iteration 2 RMS(Cart)= 0.01117082 RMS(Int)= 0.00014688 Iteration 3 RMS(Cart)= 0.00019859 RMS(Int)= 0.00006250 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77709 0.00005 -0.00553 -0.00240 -0.00793 2.76916 R2 1.92551 -0.00003 -0.00069 -0.00041 -0.00110 1.92440 R3 1.92451 -0.00005 -0.00076 -0.00044 -0.00120 1.92331 R4 2.90034 0.00018 0.00239 0.00198 0.00437 2.90470 R5 2.89397 -0.00084 0.00259 -0.00242 0.00018 2.89415 R6 2.09437 0.00010 0.00268 0.00147 0.00415 2.09852 R7 2.88265 0.00011 -0.00150 0.00032 -0.00118 2.88146 R8 2.07468 -0.00004 -0.00032 -0.00030 -0.00063 2.07406 R9 2.06780 0.00004 0.00028 0.00034 0.00062 2.06842 R10 2.69161 -0.00123 0.01253 0.00090 0.01343 2.70504 R11 2.07900 0.00013 -0.00136 0.00015 -0.00121 2.07779 R12 2.07044 0.00005 -0.00269 -0.00070 -0.00339 2.06705 R13 2.29007 0.00044 -0.00376 -0.00018 -0.00394 2.28613 R14 2.55589 -0.00168 0.01559 0.00211 0.01770 2.57359 R15 2.70022 0.00128 -0.00462 -0.00201 -0.00663 2.69359 R16 2.44045 0.00026 -0.00003 -0.00016 -0.00019 2.44026 R17 2.64232 -0.00015 -0.00279 -0.00045 -0.00324 2.63907 R18 2.61901 -0.00123 0.00322 -0.00009 0.00313 2.62213 R19 1.91913 -0.00019 0.00072 -0.00024 0.00049 1.91961 R20 1.92168 -0.00003 0.00005 -0.00002 0.00003 1.92171 R21 1.91525 -0.00021 -0.00123 -0.00019 -0.00142 1.91383 R22 1.91545 -0.00025 -0.00074 -0.00019 -0.00092 1.91453 R23 1.84821 -0.00132 0.00231 -0.00147 0.00083 1.84904 A1 1.89438 -0.00004 0.00402 0.00043 0.00441 1.89879 A2 1.90550 -0.00002 0.00398 0.00153 0.00548 1.91097 A3 1.87056 0.00005 0.00408 0.00277 0.00678 1.87733 A4 1.91769 -0.00009 0.00015 -0.00062 -0.00049 1.91721 A5 1.84139 0.00024 0.00537 0.00564 0.01100 1.85239 A6 1.96678 0.00000 0.00228 0.00105 0.00335 1.97013 A7 2.02650 -0.00014 0.00010 -0.00095 -0.00089 2.02561 A8 1.89440 0.00001 -0.00278 -0.00306 -0.00586 1.88854 A9 1.81697 -0.00003 -0.00499 -0.00187 -0.00689 1.81008 A10 1.99498 0.00001 0.00766 0.00328 0.01091 2.00589 A11 1.87700 -0.00005 -0.00430 -0.00263 -0.00690 1.87010 A12 1.91597 0.00002 0.00086 0.00030 0.00109 1.91706 A13 1.87957 0.00005 -0.00410 -0.00083 -0.00489 1.87468 A14 1.92725 -0.00002 0.00116 0.00057 0.00166 1.92891 A15 1.86343 -0.00000 -0.00218 -0.00111 -0.00330 1.86013 A16 1.86137 0.00005 -0.00396 -0.00097 -0.00493 1.85644 A17 1.93610 -0.00008 0.00270 -0.00024 0.00242 1.93852 A18 1.95180 -0.00005 0.00606 0.00144 0.00747 1.95927 A19 1.90875 0.00006 -0.00501 -0.00036 -0.00537 1.90338 A20 1.91863 0.00003 -0.00422 -0.00023 -0.00443 1.91419 A21 1.88707 -0.00001 0.00404 0.00031 0.00428 1.89135 A22 2.14569 0.00032 0.00834 0.00427 0.01251 2.15819 A23 1.99988 -0.00011 -0.00522 -0.00259 -0.00791 1.99197 A24 2.13752 -0.00021 -0.00302 -0.00184 -0.00496 2.13256 A25 1.89312 0.00001 -0.00122 0.00051 -0.00071 1.89241 A26 1.90680 -0.00053 0.00747 0.00045 0.00793 1.91473 A27 2.07368 0.00003 0.00199 0.00025 0.00224 2.07592 A28 2.20320 -0.00006 -0.00137 -0.00025 -0.00162 2.20158 A29 2.00630 0.00004 -0.00062 -0.00000 -0.00062 2.00567 A30 1.92970 -0.00000 0.00551 0.00091 0.00620 1.93590 A31 1.96249 -0.00024 0.00401 -0.00082 0.00296 1.96546 A32 1.93307 0.00009 0.00667 0.00054 0.00683 1.93990 A33 1.98738 -0.00003 -0.00120 -0.00149 -0.00269 1.98470 A34 1.95100 0.00016 -0.00307 0.00069 -0.00237 1.94863 A35 1.97592 -0.00005 0.00451 -0.00165 0.00286 1.97878 A36 1.85032 -0.00020 -0.00446 -0.00062 -0.00508 1.84524 D1 -3.05129 0.00009 0.03785 0.03198 0.06984 -2.98145 D2 -0.85448 0.00003 0.04151 0.03410 0.07564 -0.77884 D3 1.11703 0.00013 0.03976 0.03561 0.07541 1.19245 D4 1.19837 0.00006 0.02862 0.02760 0.05618 1.25455 D5 -2.88800 -0.00001 0.03228 0.02972 0.06198 -2.82602 D6 -0.91649 0.00010 0.03053 0.03123 0.06176 -0.85474 D7 -2.86444 0.00006 0.03433 0.02717 0.06150 -2.80294 D8 -0.77871 0.00009 0.03092 0.02631 0.05722 -0.72149 D9 1.24234 0.00007 0.02641 0.02370 0.05009 1.29243 D10 1.33159 -0.00009 0.02711 0.02089 0.04803 1.37962 D11 -2.86586 -0.00006 0.02371 0.02004 0.04375 -2.82211 D12 -0.84481 -0.00008 0.01919 0.01743 0.03662 -0.80819 D13 -0.70666 0.00002 0.03543 0.02606 0.06151 -0.64516 D14 1.37907 0.00005 0.03202 0.02521 0.05722 1.43629 D15 -2.88307 0.00003 0.02751 0.02259 0.05010 -2.83297 D16 0.84555 -0.00027 -0.12726 -0.08589 -0.21315 0.63240 D17 -2.31087 -0.00026 -0.13320 -0.09710 -0.23033 -2.54121 D18 2.97361 -0.00029 -0.12300 -0.08304 -0.20602 2.76759 D19 -0.18281 -0.00028 -0.12894 -0.09425 -0.22321 -0.40602 D20 -1.22866 -0.00037 -0.12993 -0.08870 -0.21859 -1.44725 D21 1.89810 -0.00035 -0.13588 -0.09991 -0.23578 1.66232 D22 3.03214 -0.00001 -0.02617 -0.01064 -0.03682 2.99532 D23 0.95510 -0.00007 -0.01924 -0.00948 -0.02872 0.92638 D24 -1.15313 0.00003 -0.03034 -0.01071 -0.04109 -1.19422 D25 0.94785 0.00001 -0.02266 -0.00878 -0.03144 0.91641 D26 -1.12919 -0.00005 -0.01573 -0.00763 -0.02333 -1.15252 D27 3.04577 0.00005 -0.02683 -0.00885 -0.03570 3.01006 D28 -1.08064 0.00000 -0.01833 -0.00728 -0.02560 -1.10623 D29 3.12551 -0.00006 -0.01140 -0.00613 -0.01749 3.10801 D30 1.01728 0.00004 -0.02250 -0.00735 -0.02986 0.98741 D31 -3.09929 -0.00001 0.00516 0.00079 0.00594 -3.09335 D32 -1.00453 -0.00005 0.00332 -0.00025 0.00308 -1.00145 D33 1.06476 0.00000 0.00267 -0.00023 0.00244 1.06719 D34 -3.12909 0.00010 0.01012 0.01329 0.02335 -3.10574 D35 -0.00225 0.00012 0.00437 0.00220 0.00662 0.00437 D36 -2.99339 -0.00013 -0.01881 -0.01045 -0.02925 -3.02264 D37 -2.98218 0.00012 -0.00472 0.00019 -0.00453 -2.98671 D38 0.16350 0.00010 -0.00318 0.00062 -0.00257 0.16094 D39 -0.06103 -0.00016 0.01530 0.00220 0.01764 -0.04339 D40 -2.23164 -0.00009 0.00039 0.00140 0.00166 -2.22999 D41 3.07692 -0.00014 0.01394 0.00181 0.01589 3.09281 D42 0.90631 -0.00008 -0.00097 0.00102 -0.00010 0.90621 D43 -2.44833 -0.00010 0.00929 0.00449 0.01378 -2.43455 D44 -0.18175 -0.00005 0.01179 0.00147 0.01327 -0.16849 D45 0.69722 -0.00012 0.01077 0.00491 0.01567 0.71289 D46 2.96379 -0.00007 0.01327 0.00189 0.01516 2.97895 Item Value Threshold Converged? Maximum Force 0.001683 0.002500 YES RMS Force 0.000338 0.001667 YES Maximum Displacement 0.428781 0.010000 NO RMS Displacement 0.087607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465375 0.000000 3 C 2.457542 1.537103 0.000000 4 C 3.817734 2.581376 1.524805 0.000000 5 C 2.395866 1.531518 2.603177 3.349509 0.000000 6 O 4.778980 3.775343 2.367304 1.431445 4.620032 7 N 6.028055 4.886120 3.642141 2.317466 5.599343 8 C 6.993426 5.967383 4.589297 3.457192 6.707703 9 N 8.273291 7.190298 5.887787 4.631595 7.892734 10 N 7.111760 6.284979 4.779663 4.017760 7.062391 11 O 2.741642 2.421301 3.713203 4.537658 1.209769 12 O 3.555412 2.430170 2.816961 3.084585 1.361887 13 H 1.018350 2.036130 3.336530 4.589675 2.449283 14 H 1.017772 2.044120 2.749953 4.018071 3.277803 15 H 2.155432 1.110489 2.159266 2.660499 2.094014 16 H 2.527913 2.135922 1.097544 2.128652 3.485862 17 H 2.822995 2.168579 1.094561 2.166354 2.767546 18 H 4.031034 2.805667 2.177016 1.099522 3.713791 19 H 4.314974 2.936415 2.187468 1.093836 3.183909 20 H 8.355414 7.177519 6.016745 4.623259 7.821282 21 H 8.968767 7.874736 6.536456 5.313588 8.464709 22 H 7.808159 7.073615 5.565746 4.861839 7.952113 23 H 6.277099 5.566383 4.032754 3.544456 6.390645 24 H 4.218256 3.247862 3.779389 4.027648 1.880007 6 7 8 9 10 6 O 0.000000 7 N 1.425385 0.000000 8 C 2.222739 1.291331 0.000000 9 N 3.539293 2.315863 1.396538 0.000000 10 N 2.607225 2.388815 1.387573 2.347012 0.000000 11 O 5.819939 6.796561 7.916057 9.091675 8.260082 12 O 4.252549 5.051038 6.117790 7.241437 6.517318 13 H 5.674154 6.862573 7.889505 9.141801 8.071168 14 H 4.848250 6.073582 6.995163 8.239679 7.110528 15 H 3.966839 4.854076 6.033518 7.131400 6.560002 16 H 2.514802 3.840007 4.635228 5.935208 4.688258 17 H 2.649542 3.980581 4.750278 6.109501 4.698921 18 H 2.070195 2.532892 3.759699 4.740500 4.546263 19 H 2.073611 2.570800 3.720727 4.787037 4.374894 20 H 3.785317 2.391420 1.998806 1.015816 3.219116 21 H 4.193246 3.045918 2.019048 1.016923 2.575794 22 H 3.434179 3.154870 2.020244 2.523288 1.012756 23 H 2.160483 2.530448 1.997245 3.219587 1.013124 24 H 5.169043 5.885888 6.933859 8.007287 7.339426 11 12 13 14 15 11 O 0.000000 12 O 2.252452 0.000000 13 H 2.320769 3.775683 0.000000 14 H 3.653643 4.392369 1.642686 0.000000 15 H 2.826164 2.912603 2.489776 2.383592 0.000000 16 H 4.476075 3.888786 3.517196 2.424905 2.605714 17 H 3.833583 2.746544 3.676128 3.307046 3.054482 18 H 4.805713 3.651007 4.716080 4.052731 2.435461 19 H 4.358948 2.508982 4.953649 4.714363 3.036556 20 H 8.992272 7.157030 9.159895 8.331458 6.981778 21 H 9.664442 7.697392 9.840702 9.002991 7.896426 22 H 9.143407 7.477555 8.791264 7.707538 7.316789 23 H 7.564987 5.952278 7.254849 6.285646 5.954819 24 H 2.272971 0.978471 4.250023 5.122927 3.678947 16 17 18 19 20 16 H 0.000000 17 H 1.757322 0.000000 18 H 2.516398 3.084339 0.000000 19 H 3.060279 2.515488 1.778578 0.000000 20 H 6.149463 6.359138 4.556330 4.683522 0.000000 21 H 6.648884 6.619540 5.551559 5.338497 1.676721 22 H 5.321356 5.525551 5.282731 5.312023 3.492949 23 H 3.879664 3.868427 4.198872 4.017292 3.982470 24 H 4.839186 3.622223 4.555076 3.344665 7.887612 21 22 23 24 21 H 0.000000 22 H 2.693753 0.000000 23 H 3.544056 1.693011 0.000000 24 H 8.402616 8.319244 6.802511 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.177611 1.733904 -0.107321 2 6 0 -2.345064 0.568143 -0.415855 3 6 0 -0.932896 0.769056 0.156945 4 6 0 0.144174 -0.113665 -0.464145 5 6 0 -3.113208 -0.652064 0.100474 6 8 0 1.395436 0.355016 0.049389 7 7 0 2.441983 -0.400894 -0.554814 8 6 0 3.570761 -0.098333 -0.005402 9 7 0 4.750465 -0.584770 -0.572850 10 7 0 3.745684 0.679044 1.130576 11 8 0 -4.317854 -0.754019 0.056040 12 8 0 -2.318474 -1.645776 0.585933 13 1 0 -4.142360 1.523118 -0.356050 14 1 0 -2.879568 2.523988 -0.675475 15 1 0 -2.253520 0.379410 -1.506353 16 1 0 -0.652018 1.812870 -0.033218 17 1 0 -0.951732 0.643823 1.244155 18 1 0 0.148275 -0.020598 -1.559713 19 1 0 0.013222 -1.169089 -0.208392 20 1 0 4.550271 -1.181100 -1.370467 21 1 0 5.341558 -1.062221 0.103007 22 1 0 4.529907 1.317077 1.070720 23 1 0 2.882533 1.128366 1.412532 24 1 0 -2.925679 -2.367223 0.847126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5046853 0.3028988 0.2855863 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 713.6352006051 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.378610829 A.U. after 13 cycles Convg = 0.7396D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007340937 RMS 0.001056976 Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 5.99D-01 DXMaxT set to 8.48D-01 Eigenvalues --- 0.00074 0.00234 0.00488 0.00795 0.01650 Eigenvalues --- 0.02473 0.03191 0.03268 0.03368 0.03658 Eigenvalues --- 0.03955 0.04053 0.04162 0.04431 0.04676 Eigenvalues --- 0.04739 0.05063 0.05291 0.05485 0.05657 Eigenvalues --- 0.06049 0.07157 0.08687 0.11601 0.12554 Eigenvalues --- 0.13699 0.15864 0.15953 0.16020 0.16081 Eigenvalues --- 0.16142 0.16490 0.16868 0.18721 0.19042 Eigenvalues --- 0.21973 0.22224 0.23841 0.24796 0.25474 Eigenvalues --- 0.25814 0.26656 0.27242 0.27949 0.31676 Eigenvalues --- 0.34307 0.34325 0.34329 0.34403 0.34853 Eigenvalues --- 0.35908 0.38060 0.43900 0.43992 0.50711 Eigenvalues --- 0.60302 0.61027 0.61058 0.62429 0.64380 Eigenvalues --- 0.72736 0.75006 0.76807 0.79728 0.97058 Eigenvalues --- 1.293711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.46964 -1.79719 1.45317 -0.22094 -0.08890 DIIS coeff's: 0.18421 Cosine: 0.900 > 0.620 Length: 1.566 GDIIS step was calculated using 6 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02700873 RMS(Int)= 0.00067280 Iteration 2 RMS(Cart)= 0.00088050 RMS(Int)= 0.00003034 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00003034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76916 0.00031 0.00112 -0.00260 -0.00147 2.76769 R2 1.92440 0.00006 0.00015 -0.00037 -0.00022 1.92418 R3 1.92331 -0.00001 -0.00002 -0.00029 -0.00031 1.92300 R4 2.90470 0.00024 0.00106 0.00167 0.00273 2.90743 R5 2.89415 -0.00209 -0.00268 -0.00244 -0.00511 2.88904 R6 2.09852 -0.00025 -0.00022 0.00030 0.00008 2.09860 R7 2.88146 0.00008 0.00079 -0.00005 0.00074 2.88220 R8 2.07406 -0.00007 -0.00014 -0.00030 -0.00045 2.07361 R9 2.06842 0.00007 0.00004 0.00056 0.00061 2.06903 R10 2.70504 -0.00444 -0.00394 0.00070 -0.00325 2.70179 R11 2.07779 0.00032 0.00054 -0.00005 0.00049 2.07828 R12 2.06705 0.00066 0.00050 -0.00006 0.00044 2.06749 R13 2.28613 0.00237 0.00111 -0.00008 0.00103 2.28716 R14 2.57359 -0.00734 -0.00373 0.00200 -0.00174 2.57186 R15 2.69359 0.00201 0.00393 0.00090 0.00483 2.69841 R16 2.44026 -0.00030 0.00058 0.00045 0.00103 2.44129 R17 2.63907 0.00054 0.00036 -0.00094 -0.00058 2.63850 R18 2.62213 -0.00174 -0.00253 -0.00035 -0.00289 2.61925 R19 1.91961 -0.00074 -0.00021 -0.00055 -0.00076 1.91885 R20 1.92171 -0.00033 0.00010 -0.00041 -0.00031 1.92140 R21 1.91383 0.00046 -0.00032 -0.00002 -0.00034 1.91349 R22 1.91453 0.00023 -0.00048 -0.00014 -0.00062 1.91391 R23 1.84904 -0.00197 -0.00208 -0.00033 -0.00241 1.84663 A1 1.89879 0.00014 0.00005 0.00346 0.00352 1.90232 A2 1.91097 -0.00020 -0.00092 0.00226 0.00135 1.91232 A3 1.87733 0.00007 -0.00020 0.00310 0.00293 1.88026 A4 1.91721 0.00013 0.00026 -0.00125 -0.00097 1.91624 A5 1.85239 0.00081 0.00023 0.00659 0.00682 1.85921 A6 1.97013 -0.00013 -0.00039 0.00385 0.00344 1.97357 A7 2.02561 -0.00128 -0.00041 -0.00716 -0.00756 2.01805 A8 1.88854 0.00024 -0.00013 -0.00193 -0.00206 1.88648 A9 1.81008 0.00022 0.00036 0.00026 0.00060 1.81067 A10 2.00589 -0.00084 -0.00064 0.00175 0.00112 2.00701 A11 1.87010 0.00015 0.00032 -0.00210 -0.00180 1.86830 A12 1.91706 0.00031 0.00015 -0.00046 -0.00026 1.91679 A13 1.87468 0.00052 0.00043 0.00169 0.00211 1.87678 A14 1.92891 0.00005 -0.00035 -0.00019 -0.00050 1.92841 A15 1.86013 -0.00015 0.00010 -0.00089 -0.00079 1.85934 A16 1.85644 0.00012 0.00130 -0.00131 -0.00001 1.85643 A17 1.93852 -0.00020 -0.00115 -0.00014 -0.00123 1.93729 A18 1.95927 -0.00035 -0.00167 0.00089 -0.00075 1.95852 A19 1.90338 0.00027 0.00195 -0.00006 0.00189 1.90527 A20 1.91419 0.00024 0.00089 0.00097 0.00184 1.91603 A21 1.89135 -0.00006 -0.00127 -0.00035 -0.00155 1.88980 A22 2.15819 0.00058 -0.00028 0.00704 0.00686 2.16505 A23 1.99197 -0.00137 0.00056 -0.00798 -0.00732 1.98464 A24 2.13256 0.00078 -0.00046 0.00073 0.00036 2.13292 A25 1.89241 -0.00026 -0.00004 -0.00026 -0.00030 1.89211 A26 1.91473 -0.00310 -0.00252 0.00070 -0.00183 1.91291 A27 2.07592 -0.00007 -0.00075 -0.00008 -0.00084 2.07508 A28 2.20158 -0.00003 0.00037 0.00045 0.00082 2.20240 A29 2.00567 0.00009 0.00039 -0.00037 0.00002 2.00569 A30 1.93590 -0.00049 0.00093 -0.00192 -0.00107 1.93483 A31 1.96546 -0.00016 -0.00051 0.00005 -0.00053 1.96493 A32 1.93990 -0.00009 0.00037 -0.00140 -0.00116 1.93874 A33 1.98470 0.00031 0.00155 0.00066 0.00219 1.98688 A34 1.94863 0.00035 0.00259 -0.00088 0.00169 1.95032 A35 1.97878 -0.00050 0.00073 -0.00053 0.00017 1.97895 A36 1.84524 0.00004 0.00039 -0.00037 0.00002 1.84526 D1 -2.98145 0.00055 0.00044 0.03005 0.03049 -2.95096 D2 -0.77884 -0.00041 0.00028 0.02479 0.02506 -0.75378 D3 1.19245 0.00025 0.00068 0.03082 0.03149 1.22394 D4 1.25455 0.00050 0.00108 0.02307 0.02416 1.27871 D5 -2.82602 -0.00046 0.00092 0.01781 0.01873 -2.80729 D6 -0.85474 0.00020 0.00132 0.02384 0.02516 -0.82957 D7 -2.80294 -0.00022 -0.00165 0.00340 0.00175 -2.80119 D8 -0.72149 0.00003 -0.00132 0.00513 0.00382 -0.71766 D9 1.29243 0.00010 -0.00093 0.00269 0.00177 1.29421 D10 1.37962 -0.00048 -0.00189 0.00074 -0.00116 1.37846 D11 -2.82211 -0.00023 -0.00156 0.00247 0.00091 -2.82120 D12 -0.80819 -0.00016 -0.00116 0.00003 -0.00113 -0.80933 D13 -0.64516 -0.00014 -0.00204 0.00611 0.00405 -0.64111 D14 1.43629 0.00010 -0.00171 0.00784 0.00613 1.44242 D15 -2.83297 0.00017 -0.00132 0.00540 0.00408 -2.82890 D16 0.63240 0.00005 0.00154 -0.06604 -0.06449 0.56792 D17 -2.54121 -0.00030 0.00527 -0.07328 -0.06798 -2.60918 D18 2.76759 -0.00000 0.00183 -0.06730 -0.06550 2.70209 D19 -0.40602 -0.00036 0.00555 -0.07455 -0.06899 -0.47501 D20 -1.44725 -0.00026 0.00174 -0.07341 -0.07171 -1.51896 D21 1.66232 -0.00061 0.00546 -0.08066 -0.07520 1.58712 D22 2.99532 0.00014 0.00427 -0.00672 -0.00244 2.99288 D23 0.92638 -0.00016 0.00176 -0.00578 -0.00403 0.92235 D24 -1.19422 0.00031 0.00519 -0.00586 -0.00063 -1.19485 D25 0.91641 0.00010 0.00400 -0.00634 -0.00235 0.91407 D26 -1.15252 -0.00020 0.00149 -0.00541 -0.00394 -1.15646 D27 3.01006 0.00027 0.00492 -0.00548 -0.00054 3.00952 D28 -1.10623 -0.00005 0.00381 -0.00613 -0.00233 -1.10857 D29 3.10801 -0.00035 0.00130 -0.00520 -0.00393 3.10409 D30 0.98741 0.00012 0.00473 -0.00528 -0.00053 0.98689 D31 -3.09335 -0.00016 -0.00121 0.00001 -0.00119 -3.09454 D32 -1.00145 -0.00018 -0.00070 -0.00093 -0.00164 -1.00309 D33 1.06719 0.00005 -0.00050 -0.00082 -0.00131 1.06588 D34 -3.10574 0.00025 -0.00076 0.00658 0.00587 -3.09986 D35 0.00437 -0.00010 0.00306 -0.00041 0.00259 0.00696 D36 -3.02264 -0.00004 -0.00014 -0.00762 -0.00777 -3.03041 D37 -2.98671 0.00028 0.00644 -0.00937 -0.00293 -2.98964 D38 0.16094 0.00021 0.00479 -0.00734 -0.00255 0.15839 D39 -0.04339 -0.00056 -0.00731 -0.00072 -0.00799 -0.05138 D40 -2.22999 0.00007 -0.00776 0.00260 -0.00522 -2.23520 D41 3.09281 -0.00049 -0.00585 -0.00253 -0.00832 3.08449 D42 0.90621 0.00013 -0.00629 0.00079 -0.00555 0.90067 D43 -2.43455 -0.00011 -0.00790 -0.00007 -0.00798 -2.44253 D44 -0.16849 -0.00022 -0.00326 -0.00102 -0.00427 -0.17275 D45 0.71289 -0.00019 -0.00950 0.00189 -0.00762 0.70527 D46 2.97895 -0.00029 -0.00485 0.00094 -0.00390 2.97505 Item Value Threshold Converged? Maximum Force 0.007341 0.002500 NO RMS Force 0.001057 0.001667 YES Maximum Displacement 0.095380 0.010000 NO RMS Displacement 0.026986 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464596 0.000000 3 C 2.457273 1.538546 0.000000 4 C 3.818102 2.583847 1.525194 0.000000 5 C 2.399180 1.528812 2.595951 3.342425 0.000000 6 O 4.776934 3.775797 2.366263 1.429728 4.611180 7 N 6.028765 4.889015 3.643667 2.317891 5.592344 8 C 6.991747 5.969235 4.589547 3.457190 6.701851 9 N 8.271942 7.192157 5.888088 4.631481 7.886243 10 N 7.107346 6.285263 4.778402 4.016585 7.057627 11 O 2.735586 2.423657 3.700739 4.539063 1.210314 12 O 3.571077 2.421346 2.813994 3.050932 1.360968 13 H 1.018235 2.037798 3.335891 4.594102 2.448295 14 H 1.017609 2.044236 2.761844 4.026566 3.277408 15 H 2.157169 1.110530 2.159008 2.660027 2.092194 16 H 2.524442 2.135645 1.097306 2.130396 3.478971 17 H 2.823578 2.169897 1.094882 2.166574 2.758995 18 H 4.029377 2.805510 2.176671 1.099780 3.705608 19 H 4.315729 2.938653 2.187459 1.094068 3.175979 20 H 8.355779 7.179585 6.017057 4.622525 7.812166 21 H 8.967993 7.878658 6.537134 5.315541 8.461831 22 H 7.806815 7.076519 5.568128 4.863362 7.949414 23 H 6.272820 5.567533 4.032559 3.544757 6.388514 24 H 4.233074 3.239652 3.771180 3.994433 1.878308 6 7 8 9 10 6 O 0.000000 7 N 1.427939 0.000000 8 C 2.223887 1.291877 0.000000 9 N 3.540548 2.315492 1.396232 0.000000 10 N 2.606417 2.388419 1.386046 2.345480 0.000000 11 O 5.811113 6.797460 7.912103 9.092088 8.246614 12 O 4.233066 5.017378 6.097795 7.211850 6.518663 13 H 5.674537 6.867982 7.891399 9.145677 8.067303 14 H 4.858730 6.084518 7.004611 8.248658 7.118638 15 H 3.964442 4.853643 6.031542 7.129668 6.555640 16 H 2.515001 3.843639 4.634922 5.936132 4.682952 17 H 2.649714 3.982567 4.752763 6.111237 4.702624 18 H 2.070261 2.535053 3.759969 4.741500 4.543318 19 H 2.073600 2.571531 3.724379 4.789348 4.380231 20 H 3.786234 2.389526 1.997521 1.015412 3.216484 21 H 4.193929 3.046719 2.018308 1.016760 2.572060 22 H 3.437626 3.157070 2.020138 2.521231 1.012576 23 H 2.160567 2.531867 1.996753 3.218397 1.012797 24 H 5.144509 5.848190 6.908068 7.972179 7.333369 11 12 13 14 15 11 O 0.000000 12 O 2.252324 0.000000 13 H 2.313336 3.781765 0.000000 14 H 3.649762 4.397830 1.644219 0.000000 15 H 2.856502 2.869777 2.506134 2.379308 0.000000 16 H 4.464062 3.886648 3.517387 2.438820 2.606415 17 H 3.800932 2.773556 3.667372 3.322895 3.054156 18 H 4.820286 3.596165 4.724730 4.055406 2.432397 19 H 4.358999 2.466543 4.955357 4.721055 3.035240 20 H 8.996944 7.110820 9.167106 8.341956 6.981615 21 H 9.664380 7.678777 9.843803 9.012420 7.897508 22 H 9.132479 7.479738 8.791154 7.719512 7.314761 23 H 7.549616 5.965738 7.249898 6.293966 5.950918 24 H 2.272442 0.977194 4.256005 5.127974 3.645392 16 17 18 19 20 16 H 0.000000 17 H 1.756870 0.000000 18 H 2.519088 3.084219 0.000000 19 H 3.061361 2.514856 1.777981 0.000000 20 H 6.153556 6.358373 4.559556 4.681271 0.000000 21 H 6.647899 6.621045 5.555231 5.345213 1.675586 22 H 5.320807 5.533125 5.282277 5.318525 3.492066 23 H 3.872726 3.875231 4.195827 4.025633 3.980742 24 H 4.832986 3.633813 4.505972 3.302495 7.836101 21 22 23 24 21 H 0.000000 22 H 2.685182 0.000000 23 H 3.541355 1.692683 0.000000 24 H 8.377544 8.314248 6.808178 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.178118 1.735576 -0.133444 2 6 0 -2.349127 0.563750 -0.424376 3 6 0 -0.936449 0.769570 0.149299 4 6 0 0.141836 -0.121995 -0.457849 5 6 0 -3.109368 -0.650232 0.109990 6 8 0 1.390838 0.353529 0.050081 7 7 0 2.439796 -0.413420 -0.541936 8 6 0 3.568506 -0.094686 -0.000301 9 7 0 4.748364 -0.591688 -0.557428 10 7 0 3.742803 0.708562 1.115736 11 8 0 -4.316300 -0.737683 0.132950 12 8 0 -2.300685 -1.662530 0.526544 13 1 0 -4.148339 1.517857 -0.352696 14 1 0 -2.892643 2.510969 -0.727411 15 1 0 -2.253159 0.357459 -1.511349 16 1 0 -0.656122 1.811183 -0.052049 17 1 0 -0.957949 0.657637 1.238232 18 1 0 0.145341 -0.044850 -1.554915 19 1 0 0.008898 -1.173967 -0.188279 20 1 0 4.547321 -1.212699 -1.335239 21 1 0 5.343121 -1.047226 0.129995 22 1 0 4.529229 1.342466 1.044956 23 1 0 2.880907 1.165999 1.387107 24 1 0 -2.899737 -2.383001 0.803969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5089355 0.3037197 0.2857643 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.0397772366 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.378809891 A.U. after 12 cycles Convg = 0.5102D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006316261 RMS 0.000829956 Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.03D+00 RLast= 1.84D-01 DXMaxT set to 8.48D-01 Eigenvalues --- 0.00047 0.00235 0.00486 0.00793 0.01572 Eigenvalues --- 0.02477 0.03084 0.03268 0.03369 0.03616 Eigenvalues --- 0.03936 0.04011 0.04165 0.04392 0.04648 Eigenvalues --- 0.04736 0.04867 0.05366 0.05485 0.05628 Eigenvalues --- 0.05718 0.07157 0.08699 0.11490 0.12555 Eigenvalues --- 0.13702 0.15784 0.15935 0.15960 0.16083 Eigenvalues --- 0.16115 0.16488 0.16802 0.18689 0.19465 Eigenvalues --- 0.21975 0.22209 0.23508 0.24731 0.24852 Eigenvalues --- 0.26004 0.26768 0.27726 0.30203 0.32388 Eigenvalues --- 0.33863 0.34307 0.34345 0.34398 0.34946 Eigenvalues --- 0.35999 0.37268 0.43889 0.43994 0.47672 Eigenvalues --- 0.52170 0.60747 0.61044 0.61064 0.62488 Eigenvalues --- 0.69631 0.74904 0.77684 0.78500 0.80954 Eigenvalues --- 0.972471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.30347 -1.37712 0.07366 Cosine: 0.993 > 0.840 Length: 1.096 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.07591164 RMS(Int)= 0.00590042 Iteration 2 RMS(Cart)= 0.00810448 RMS(Int)= 0.00006336 Iteration 3 RMS(Cart)= 0.00008902 RMS(Int)= 0.00002374 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002374 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76769 -0.00008 -0.00134 -0.00441 -0.00575 2.76194 R2 1.92418 0.00003 -0.00020 -0.00047 -0.00067 1.92351 R3 1.92300 -0.00007 -0.00032 -0.00088 -0.00120 1.92181 R4 2.90743 0.00049 0.00323 0.00650 0.00973 2.91716 R5 2.88904 -0.00077 -0.00668 -0.00277 -0.00945 2.87959 R6 2.09860 -0.00018 -0.00020 0.00053 0.00033 2.09892 R7 2.88220 0.00013 0.00105 0.00042 0.00146 2.88366 R8 2.07361 0.00001 -0.00054 -0.00035 -0.00088 2.07272 R9 2.06903 -0.00005 0.00074 0.00009 0.00083 2.06986 R10 2.70179 -0.00357 -0.00522 -0.00404 -0.00926 2.69253 R11 2.07828 0.00030 0.00073 0.00080 0.00153 2.07981 R12 2.06749 0.00025 0.00082 -0.00044 0.00038 2.06787 R13 2.28716 0.00148 0.00163 0.00048 0.00212 2.28928 R14 2.57186 -0.00632 -0.00357 -0.00351 -0.00708 2.56478 R15 2.69841 0.00086 0.00678 -0.00008 0.00670 2.70511 R16 2.44129 -0.00082 0.00136 -0.00085 0.00051 2.44180 R17 2.63850 0.00096 -0.00051 0.00194 0.00143 2.63993 R18 2.61925 -0.00087 -0.00399 -0.00054 -0.00454 2.61471 R19 1.91885 -0.00034 -0.00103 0.00033 -0.00070 1.91815 R20 1.92140 -0.00016 -0.00040 0.00041 0.00001 1.92141 R21 1.91349 0.00056 -0.00034 0.00092 0.00059 1.91408 R22 1.91391 0.00049 -0.00074 0.00091 0.00017 1.91408 R23 1.84663 -0.00080 -0.00321 -0.00085 -0.00406 1.84257 A1 1.90232 -0.00010 0.00426 0.00213 0.00636 1.90868 A2 1.91232 -0.00008 0.00135 0.00338 0.00470 1.91702 A3 1.88026 0.00006 0.00332 0.00344 0.00668 1.88695 A4 1.91624 -0.00005 -0.00122 -0.00350 -0.00466 1.91157 A5 1.85921 -0.00008 0.00808 0.00440 0.01243 1.87165 A6 1.97357 -0.00002 0.00424 0.00050 0.00467 1.97824 A7 2.01805 0.00008 -0.00979 -0.00017 -0.00995 2.00810 A8 1.88648 -0.00003 -0.00225 -0.00180 -0.00406 1.88242 A9 1.81067 0.00012 0.00128 0.00092 0.00209 1.81276 A10 2.00701 -0.00008 0.00066 0.00558 0.00624 2.01325 A11 1.86830 0.00001 -0.00184 -0.00414 -0.00599 1.86231 A12 1.91679 0.00002 -0.00042 0.00105 0.00062 1.91741 A13 1.87678 0.00005 0.00311 -0.00215 0.00097 1.87775 A14 1.92841 0.00003 -0.00078 0.00137 0.00058 1.92899 A15 1.85934 -0.00002 -0.00079 -0.00263 -0.00342 1.85592 A16 1.85643 0.00007 0.00035 -0.00036 -0.00000 1.85643 A17 1.93729 -0.00018 -0.00178 -0.00198 -0.00376 1.93353 A18 1.95852 -0.00017 -0.00153 0.00111 -0.00043 1.95808 A19 1.90527 0.00019 0.00286 0.00152 0.00437 1.90964 A20 1.91603 0.00015 0.00272 0.00143 0.00414 1.92017 A21 1.88980 -0.00004 -0.00234 -0.00159 -0.00395 1.88585 A22 2.16505 -0.00038 0.00802 0.00445 0.01243 2.17748 A23 1.98464 0.00030 -0.00897 -0.00142 -0.01042 1.97422 A24 2.13292 0.00007 0.00083 -0.00343 -0.00263 2.13029 A25 1.89211 -0.00024 -0.00034 0.00075 0.00041 1.89252 A26 1.91291 -0.00306 -0.00296 -0.00573 -0.00870 1.90421 A27 2.07508 -0.00005 -0.00125 -0.00037 -0.00162 2.07346 A28 2.20240 -0.00027 0.00119 -0.00113 0.00006 2.20245 A29 2.00569 0.00032 0.00007 0.00150 0.00157 2.00726 A30 1.93483 -0.00034 -0.00185 -0.00070 -0.00257 1.93226 A31 1.96493 -0.00018 -0.00091 -0.00183 -0.00274 1.96219 A32 1.93874 -0.00008 -0.00202 -0.00130 -0.00333 1.93541 A33 1.98688 0.00015 0.00305 -0.00168 0.00137 1.98825 A34 1.95032 0.00031 0.00238 0.00066 0.00303 1.95335 A35 1.97895 -0.00038 0.00001 -0.00275 -0.00274 1.97621 A36 1.84526 0.00026 0.00040 0.00267 0.00307 1.84833 D1 -2.95096 0.00005 0.03460 0.05221 0.08683 -2.86413 D2 -0.75378 0.00006 0.02709 0.05270 0.07978 -0.67400 D3 1.22394 0.00014 0.03549 0.05666 0.09220 1.31614 D4 1.27871 0.00008 0.02736 0.04487 0.07222 1.35093 D5 -2.80729 0.00009 0.01985 0.04537 0.06516 -2.74213 D6 -0.82957 0.00017 0.02825 0.04932 0.07758 -0.75199 D7 -2.80119 0.00000 -0.00225 0.03339 0.03115 -2.77004 D8 -0.71766 0.00002 0.00077 0.03118 0.03195 -0.68572 D9 1.29421 0.00001 -0.00138 0.02636 0.02500 1.31920 D10 1.37846 0.00010 -0.00505 0.03043 0.02539 1.40385 D11 -2.82120 0.00011 -0.00203 0.02822 0.02618 -2.79502 D12 -0.80933 0.00010 -0.00418 0.02341 0.01923 -0.79009 D13 -0.64111 -0.00008 0.00075 0.03062 0.03136 -0.60975 D14 1.44242 -0.00006 0.00377 0.02840 0.03216 1.47457 D15 -2.82890 -0.00007 0.00163 0.02359 0.02521 -2.80369 D16 0.56792 -0.00001 -0.06836 -0.12414 -0.19244 0.37548 D17 -2.60918 -0.00038 -0.07164 -0.13700 -0.20862 -2.81780 D18 2.70209 -0.00009 -0.07020 -0.12544 -0.19564 2.50645 D19 -0.47501 -0.00046 -0.07348 -0.13830 -0.21182 -0.68683 D20 -1.51896 0.00000 -0.07737 -0.12712 -0.20449 -1.72345 D21 1.58712 -0.00037 -0.08065 -0.13998 -0.22067 1.36645 D22 2.99288 -0.00000 -0.00047 -0.02567 -0.02614 2.96674 D23 0.92235 -0.00017 -0.00314 -0.02620 -0.02934 0.89301 D24 -1.19485 0.00013 0.00220 -0.02351 -0.02131 -1.21617 D25 0.91407 0.00001 -0.00074 -0.02237 -0.02312 0.89095 D26 -1.15646 -0.00016 -0.00342 -0.02290 -0.02632 -1.18278 D27 3.00952 0.00014 0.00193 -0.02022 -0.01829 2.99123 D28 -1.10857 -0.00001 -0.00116 -0.01874 -0.01989 -1.12846 D29 3.10409 -0.00018 -0.00383 -0.01927 -0.02309 3.08099 D30 0.98689 0.00012 0.00151 -0.01659 -0.01507 0.97181 D31 -3.09454 -0.00011 -0.00199 -0.00470 -0.00668 -3.10122 D32 -1.00309 -0.00019 -0.00236 -0.00644 -0.00880 -1.01189 D33 1.06588 -0.00003 -0.00189 -0.00662 -0.00851 1.05737 D34 -3.09986 0.00020 0.00594 0.01169 0.01756 -3.08230 D35 0.00696 -0.00017 0.00289 -0.00072 0.00223 0.00919 D36 -3.03041 -0.00008 -0.00797 -0.01598 -0.02395 -3.05436 D37 -2.98964 0.00037 -0.00348 0.00304 -0.00044 -2.99008 D38 0.15839 0.00027 -0.00313 0.00212 -0.00101 0.15738 D39 -0.05138 -0.00044 -0.01171 -0.00463 -0.01634 -0.06772 D40 -2.23520 0.00006 -0.00692 -0.00099 -0.00791 -2.24312 D41 3.08449 -0.00035 -0.01202 -0.00382 -0.01584 3.06865 D42 0.90067 0.00015 -0.00722 -0.00018 -0.00741 0.89326 D43 -2.44253 -0.00005 -0.01142 -0.00049 -0.01191 -2.45444 D44 -0.17275 -0.00017 -0.00654 -0.00526 -0.01180 -0.18455 D45 0.70527 -0.00015 -0.01108 -0.00137 -0.01245 0.69282 D46 2.97505 -0.00027 -0.00620 -0.00614 -0.01234 2.96271 Item Value Threshold Converged? Maximum Force 0.006316 0.002500 NO RMS Force 0.000830 0.001667 YES Maximum Displacement 0.319515 0.010000 NO RMS Displacement 0.079588 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461554 0.000000 3 C 2.455047 1.543694 0.000000 4 C 3.814614 2.593979 1.525968 0.000000 5 C 2.403767 1.523813 2.587929 3.354654 0.000000 6 O 4.760655 3.777694 2.363041 1.424828 4.618819 7 N 6.017758 4.896781 3.644952 2.317140 5.609506 8 C 6.967043 5.969273 4.582981 3.452366 6.719191 9 N 8.249140 7.195383 5.884441 4.629534 7.908781 10 N 7.067886 6.274122 4.761591 4.004817 7.068131 11 O 2.713664 2.427871 3.662477 4.557992 1.211434 12 O 3.606842 2.405796 2.856615 3.050835 1.357223 13 H 1.017880 2.039247 3.329466 4.602345 2.433349 14 H 1.016976 2.044299 2.796295 4.039462 3.270789 15 H 2.157857 1.110702 2.160566 2.658645 2.089676 16 H 2.504287 2.135254 1.096838 2.131456 3.465333 17 H 2.834214 2.175208 1.095323 2.168006 2.743083 18 H 4.009667 2.801396 2.175252 1.100589 3.705333 19 H 4.328139 2.958400 2.187995 1.094271 3.204348 20 H 8.342239 7.187835 6.016939 4.621999 7.833917 21 H 8.950157 7.888789 6.533800 5.318126 8.496967 22 H 7.761382 7.062388 5.554020 4.853111 7.956467 23 H 6.229115 5.552508 4.013734 3.532404 6.395274 24 H 4.265236 3.226012 3.795297 3.994566 1.875610 6 7 8 9 10 6 O 0.000000 7 N 1.431482 0.000000 8 C 2.220241 1.292145 0.000000 9 N 3.539032 2.315271 1.396988 0.000000 10 N 2.595625 2.386530 1.383646 2.345272 0.000000 11 O 5.799606 6.819230 7.916425 9.116560 8.213333 12 O 4.282292 5.035489 6.154862 7.250353 6.624159 13 H 5.665255 6.871553 7.878256 9.139818 8.030288 14 H 4.869255 6.090974 6.998983 8.239834 7.104445 15 H 3.954570 4.848088 6.017100 7.118457 6.529318 16 H 2.503467 3.841761 4.613696 5.920658 4.638575 17 H 2.657703 3.989853 4.759760 6.118529 4.708584 18 H 2.069767 2.541488 3.757657 4.743803 4.528862 19 H 2.072436 2.569334 3.729417 4.795170 4.386904 20 H 3.785747 2.386510 1.996202 1.015041 3.213757 21 H 4.190648 3.047376 2.017197 1.016765 2.567867 22 H 3.432537 3.158699 2.019113 2.518680 1.012886 23 H 2.150555 2.533417 1.996679 3.218766 1.012887 24 H 5.184549 5.867104 6.964678 8.015682 7.433222 11 12 13 14 15 11 O 0.000000 12 O 2.248322 0.000000 13 H 2.282371 3.776289 0.000000 14 H 3.631754 4.403717 1.647422 0.000000 15 H 2.938253 2.751344 2.546044 2.361822 0.000000 16 H 4.417179 3.922875 3.504893 2.475424 2.616421 17 H 3.703925 2.893181 3.645942 3.380041 3.053699 18 H 4.866922 3.514654 4.733757 4.040203 2.417247 19 H 4.397677 2.471981 4.973499 4.741077 3.039369 20 H 9.041233 7.107960 9.175536 8.340133 6.978305 21 H 9.691338 7.752377 9.839640 9.008520 7.894639 22 H 9.095284 7.579906 8.749516 7.699724 7.284654 23 H 7.499462 6.088945 7.204302 6.278817 5.920490 24 H 2.269107 0.975046 4.246889 5.130076 3.555167 16 17 18 19 20 16 H 0.000000 17 H 1.754603 0.000000 18 H 2.528039 3.083908 0.000000 19 H 3.061156 2.510855 1.776260 0.000000 20 H 6.151442 6.361223 4.570243 4.678888 0.000000 21 H 6.625631 6.627024 5.563683 5.361456 1.673368 22 H 5.280029 5.544841 5.267258 5.324997 3.491391 23 H 3.819181 3.885979 4.176554 4.035514 3.979514 24 H 4.853972 3.710365 4.443038 3.310003 7.840465 21 22 23 24 21 H 0.000000 22 H 2.672804 0.000000 23 H 3.539754 1.691489 0.000000 24 H 8.457004 8.409991 6.921059 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.143234 1.748621 -0.227303 2 6 0 -2.344725 0.544448 -0.447510 3 6 0 -0.931444 0.748135 0.139124 4 6 0 0.150163 -0.165450 -0.430145 5 6 0 -3.123674 -0.627185 0.137743 6 8 0 1.393404 0.333386 0.055292 7 7 0 2.447257 -0.461950 -0.497859 8 6 0 3.572789 -0.088710 0.015471 9 7 0 4.758109 -0.603921 -0.514765 10 7 0 3.737721 0.789583 1.071821 11 8 0 -4.318443 -0.631158 0.337950 12 8 0 -2.351640 -1.720165 0.364484 13 1 0 -4.127642 1.531030 -0.367567 14 1 0 -2.879082 2.465417 -0.898620 15 1 0 -2.233219 0.280421 -1.520596 16 1 0 -0.643233 1.782465 -0.084815 17 1 0 -0.966593 0.667603 1.230917 18 1 0 0.148105 -0.134652 -1.530301 19 1 0 0.017356 -1.206360 -0.119824 20 1 0 4.560250 -1.289570 -1.236599 21 1 0 5.365068 -0.995620 0.200767 22 1 0 4.519822 1.423514 0.960524 23 1 0 2.873140 1.259947 1.310980 24 1 0 -2.958169 -2.414457 0.681970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5113339 0.3036815 0.2846322 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.0470042418 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.379091641 A.U. after 13 cycles Convg = 0.8440D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002826926 RMS 0.000384668 Step number 18 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.36D-01 RLast= 5.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00092 0.00235 0.00468 0.00786 0.01485 Eigenvalues --- 0.02457 0.02929 0.03267 0.03337 0.03603 Eigenvalues --- 0.03847 0.04019 0.04175 0.04299 0.04563 Eigenvalues --- 0.04731 0.04799 0.05360 0.05503 0.05608 Eigenvalues --- 0.05700 0.07064 0.08762 0.11413 0.12610 Eigenvalues --- 0.13704 0.15624 0.15914 0.15964 0.16075 Eigenvalues --- 0.16115 0.16478 0.16683 0.18668 0.19365 Eigenvalues --- 0.21796 0.22242 0.23293 0.24363 0.24963 Eigenvalues --- 0.25994 0.26688 0.27725 0.30379 0.32282 Eigenvalues --- 0.32647 0.34312 0.34366 0.34398 0.34879 Eigenvalues --- 0.35671 0.36356 0.43868 0.43987 0.44977 Eigenvalues --- 0.51586 0.60688 0.61043 0.61064 0.62478 Eigenvalues --- 0.69023 0.74843 0.76708 0.78491 0.80672 Eigenvalues --- 0.972491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.643 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.88106 0.82302 -0.70407 Cosine: 0.894 > 0.840 Length: 0.837 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01658525 RMS(Int)= 0.00007153 Iteration 2 RMS(Cart)= 0.00011532 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76194 0.00039 -0.00035 0.00162 0.00127 2.76320 R2 1.92351 -0.00002 -0.00007 0.00010 0.00002 1.92354 R3 1.92181 -0.00001 -0.00008 0.00003 -0.00005 1.92176 R4 2.91716 -0.00038 0.00076 -0.00038 0.00039 2.91755 R5 2.87959 0.00054 -0.00248 0.00200 -0.00048 2.87911 R6 2.09892 -0.00041 0.00002 -0.00189 -0.00187 2.09705 R7 2.88366 -0.00007 0.00034 0.00038 0.00072 2.88438 R8 2.07272 0.00006 -0.00021 0.00033 0.00012 2.07284 R9 2.06986 -0.00004 0.00033 -0.00038 -0.00005 2.06981 R10 2.69253 -0.00111 -0.00118 -0.00602 -0.00720 2.68533 R11 2.07981 0.00006 0.00016 0.00075 0.00091 2.08072 R12 2.06787 0.00024 0.00026 0.00078 0.00105 2.06892 R13 2.28928 0.00035 0.00047 0.00108 0.00156 2.29083 R14 2.56478 -0.00283 -0.00038 -0.00876 -0.00915 2.55563 R15 2.70511 0.00002 0.00260 -0.00107 0.00153 2.70664 R16 2.44180 -0.00020 0.00067 -0.00076 -0.00010 2.44170 R17 2.63993 0.00076 -0.00058 0.00251 0.00194 2.64186 R18 2.61471 0.00045 -0.00149 0.00014 -0.00135 2.61336 R19 1.91815 0.00011 -0.00045 0.00037 -0.00008 1.91807 R20 1.92141 0.00000 -0.00022 0.00019 -0.00002 1.92138 R21 1.91408 0.00033 -0.00031 0.00109 0.00078 1.91486 R22 1.91408 0.00035 -0.00045 0.00109 0.00063 1.91471 R23 1.84257 0.00095 -0.00122 0.00098 -0.00023 1.84234 A1 1.90868 -0.00001 0.00172 -0.00199 -0.00029 1.90839 A2 1.91702 -0.00002 0.00039 -0.00072 -0.00035 1.91666 A3 1.88695 -0.00001 0.00127 -0.00171 -0.00049 1.88646 A4 1.91157 0.00040 -0.00013 -0.00009 -0.00018 1.91140 A5 1.87165 0.00010 0.00332 -0.00413 -0.00084 1.87081 A6 1.97824 -0.00012 0.00187 -0.00165 0.00018 1.97842 A7 2.00810 -0.00068 -0.00414 0.00094 -0.00320 2.00489 A8 1.88242 -0.00001 -0.00097 0.00058 -0.00040 1.88202 A9 1.81276 0.00027 0.00017 0.00449 0.00457 1.81733 A10 2.01325 -0.00047 0.00005 -0.00190 -0.00185 2.01140 A11 1.86231 0.00016 -0.00056 0.00109 0.00053 1.86285 A12 1.91741 -0.00000 -0.00026 -0.00152 -0.00178 1.91563 A13 1.87775 0.00021 0.00137 0.00062 0.00199 1.87974 A14 1.92899 0.00018 -0.00042 0.00105 0.00062 1.92961 A15 1.85592 -0.00004 -0.00015 0.00096 0.00080 1.85672 A16 1.85643 0.00011 -0.00001 0.00179 0.00178 1.85821 A17 1.93353 0.00001 -0.00042 -0.00086 -0.00129 1.93223 A18 1.95808 -0.00016 -0.00048 -0.00226 -0.00274 1.95534 A19 1.90964 0.00006 0.00081 0.00245 0.00326 1.91290 A20 1.92017 -0.00000 0.00080 0.00103 0.00183 1.92200 A21 1.88585 -0.00002 -0.00062 -0.00194 -0.00258 1.88327 A22 2.17748 -0.00073 0.00335 -0.00657 -0.00323 2.17425 A23 1.97422 -0.00012 -0.00392 0.00514 0.00121 1.97543 A24 2.13029 0.00086 0.00057 0.00171 0.00227 2.13256 A25 1.89252 0.00006 -0.00026 0.00122 0.00096 1.89348 A26 1.90421 -0.00013 -0.00025 -0.00297 -0.00322 1.90099 A27 2.07346 -0.00005 -0.00039 -0.00054 -0.00094 2.07252 A28 2.20245 0.00008 0.00057 -0.00014 0.00043 2.20288 A29 2.00726 -0.00003 -0.00018 0.00069 0.00051 2.00777 A30 1.93226 -0.00017 -0.00045 -0.00228 -0.00274 1.92952 A31 1.96219 -0.00001 -0.00005 -0.00171 -0.00177 1.96042 A32 1.93541 -0.00005 -0.00042 -0.00253 -0.00297 1.93244 A33 1.98825 0.00005 0.00138 -0.00077 0.00060 1.98885 A34 1.95335 -0.00001 0.00083 0.00024 0.00106 1.95441 A35 1.97621 -0.00001 0.00045 -0.00167 -0.00124 1.97497 A36 1.84833 0.00011 -0.00035 0.00280 0.00245 1.85078 D1 -2.86413 0.00026 0.01114 -0.00180 0.00935 -2.85478 D2 -0.67400 -0.00025 0.00815 -0.00341 0.00474 -0.66926 D3 1.31614 0.00007 0.01121 -0.00137 0.00986 1.32600 D4 1.35093 0.00029 0.00842 0.00191 0.01033 1.36126 D5 -2.74213 -0.00022 0.00544 0.00031 0.00571 -2.73642 D6 -0.75199 0.00010 0.00849 0.00234 0.01084 -0.74115 D7 -2.77004 -0.00021 -0.00248 -0.01618 -0.01865 -2.78868 D8 -0.68572 -0.00012 -0.00111 -0.01578 -0.01688 -0.70260 D9 1.31920 -0.00008 -0.00172 -0.01483 -0.01654 1.30266 D10 1.40385 -0.00018 -0.00384 -0.01138 -0.01522 1.38863 D11 -2.79502 -0.00008 -0.00247 -0.01098 -0.01345 -2.80847 D12 -0.79009 -0.00005 -0.00309 -0.01003 -0.01311 -0.80321 D13 -0.60975 -0.00012 -0.00088 -0.01790 -0.01879 -0.62854 D14 1.47457 -0.00002 0.00049 -0.01750 -0.01703 1.45755 D15 -2.80369 0.00002 -0.00013 -0.01655 -0.01669 -2.82038 D16 0.37548 -0.00010 -0.02252 0.02396 0.00148 0.37696 D17 -2.81780 0.00001 -0.02305 0.03014 0.00711 -2.81069 D18 2.50645 0.00004 -0.02284 0.02138 -0.00147 2.50498 D19 -0.68683 0.00016 -0.02338 0.02756 0.00416 -0.68267 D20 -1.72345 -0.00015 -0.02616 0.02552 -0.00064 -1.72409 D21 1.36645 -0.00003 -0.02670 0.03171 0.00499 1.37144 D22 2.96674 0.00017 0.00139 0.00444 0.00583 2.97257 D23 0.89301 0.00002 0.00065 0.00090 0.00156 0.89457 D24 -1.21617 0.00015 0.00209 0.00554 0.00762 -1.20854 D25 0.89095 0.00011 0.00110 0.00379 0.00488 0.89584 D26 -1.18278 -0.00004 0.00036 0.00026 0.00062 -1.18216 D27 2.99123 0.00009 0.00180 0.00489 0.00668 2.99791 D28 -1.12846 -0.00006 0.00072 0.00173 0.00246 -1.12600 D29 3.08099 -0.00020 -0.00002 -0.00180 -0.00181 3.07918 D30 0.97181 -0.00007 0.00142 0.00284 0.00425 0.97607 D31 -3.10122 -0.00021 -0.00004 -0.00886 -0.00890 -3.11012 D32 -1.01189 -0.00010 -0.00011 -0.00754 -0.00765 -1.01954 D33 1.05737 -0.00009 0.00009 -0.00781 -0.00772 1.04964 D34 -3.08230 -0.00028 0.00205 -0.01144 -0.00942 -3.09172 D35 0.00919 -0.00022 0.00156 -0.00572 -0.00413 0.00506 D36 -3.05436 -0.00003 -0.00262 0.00273 0.00011 -3.05425 D37 -2.99008 0.00020 -0.00201 0.00773 0.00572 -2.98436 D38 0.15738 0.00015 -0.00167 0.00557 0.00389 0.16127 D39 -0.06772 -0.00015 -0.00368 -0.00594 -0.00961 -0.07733 D40 -2.24312 0.00005 -0.00273 0.00040 -0.00234 -2.24546 D41 3.06865 -0.00011 -0.00398 -0.00402 -0.00799 3.06066 D42 0.89326 0.00010 -0.00302 0.00232 -0.00072 0.89254 D43 -2.45444 -0.00010 -0.00420 -0.00371 -0.00792 -2.46236 D44 -0.18455 -0.00007 -0.00160 -0.00655 -0.00815 -0.19270 D45 0.69282 -0.00015 -0.00388 -0.00579 -0.00968 0.68314 D46 2.96271 -0.00013 -0.00128 -0.00863 -0.00991 2.95280 Item Value Threshold Converged? Maximum Force 0.002827 0.002500 NO RMS Force 0.000385 0.001667 YES Maximum Displacement 0.054178 0.010000 NO RMS Displacement 0.016585 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462223 0.000000 3 C 2.455603 1.543899 0.000000 4 C 3.817939 2.592952 1.526349 0.000000 5 C 2.403351 1.523558 2.585248 3.341578 0.000000 6 O 4.764958 3.775524 2.361932 1.421018 4.604599 7 N 6.025300 4.895735 3.645368 2.315515 5.589844 8 C 6.971660 5.965844 4.579804 3.448290 6.698733 9 N 8.257083 7.194213 5.883251 4.627661 7.888803 10 N 7.066721 6.266965 4.754225 3.997649 7.047924 11 O 2.709913 2.426322 3.659403 4.546049 1.212257 12 O 3.601704 2.402598 2.850273 3.030625 1.352383 13 H 1.017891 2.039649 3.328798 4.603257 2.430858 14 H 1.016950 2.044631 2.801574 4.052451 3.269331 15 H 2.157796 1.109710 2.159718 2.662169 2.092344 16 H 2.511398 2.135882 1.096901 2.133323 3.465682 17 H 2.825214 2.174063 1.095295 2.168770 2.742646 18 H 4.017392 2.799435 2.175016 1.101070 3.689862 19 H 4.322098 2.951645 2.186815 1.094825 3.181126 20 H 8.351487 7.186684 6.015880 4.619767 7.810600 21 H 8.953923 7.886086 6.531469 5.316566 8.475619 22 H 7.767759 7.060370 5.550705 4.849003 7.941161 23 H 6.225860 5.545023 4.005863 3.525448 6.379350 24 H 4.260784 3.224285 3.787813 3.972230 1.872990 6 7 8 9 10 6 O 0.000000 7 N 1.432291 0.000000 8 C 2.218341 1.292095 0.000000 9 N 3.538073 2.315482 1.398012 0.000000 10 N 2.592231 2.386105 1.382933 2.345918 0.000000 11 O 5.786339 6.800172 7.896183 9.096669 8.192995 12 O 4.259013 5.003330 6.122825 7.218113 6.594479 13 H 5.666658 6.875508 7.879573 9.144735 8.025956 14 H 4.885362 6.114039 7.019491 8.264752 7.117532 15 H 3.953796 4.852191 6.018123 7.122767 6.524556 16 H 2.507812 3.849354 4.617607 5.925909 4.637936 17 H 2.657026 3.988079 4.753880 6.114440 4.698748 18 H 2.069162 2.546247 3.760320 4.748675 4.527566 19 H 2.070842 2.565615 3.725572 4.793661 4.381595 20 H 3.783535 2.384123 1.995246 1.014999 3.212610 21 H 4.189897 3.047318 2.016941 1.016753 2.567125 22 H 3.431903 3.160443 2.019184 2.516987 1.013300 23 H 2.148166 2.534821 1.996997 3.219549 1.013221 24 H 5.156689 5.827508 6.924199 7.973853 7.395490 11 12 13 14 15 11 O 0.000000 12 O 2.246127 0.000000 13 H 2.274799 3.769254 0.000000 14 H 3.625719 4.399513 1.647119 0.000000 15 H 2.940131 2.754566 2.549610 2.358766 0.000000 16 H 4.418446 3.917072 3.511462 2.486395 2.608943 17 H 3.700376 2.893384 3.635034 3.375439 3.053762 18 H 4.853778 3.490461 4.740081 4.058622 2.418186 19 H 4.374197 2.442489 4.962908 4.745261 3.042332 20 H 9.017893 7.070665 9.181563 8.367887 6.984851 21 H 9.668854 7.720549 9.839680 9.029145 7.898794 22 H 9.080627 7.553179 8.753462 7.721062 7.283750 23 H 7.483643 6.065878 7.198523 6.286827 5.913037 24 H 2.269283 0.974922 4.240741 5.126528 3.561950 16 17 18 19 20 16 H 0.000000 17 H 1.755158 0.000000 18 H 2.529054 3.084216 0.000000 19 H 3.062123 2.511106 1.775431 0.000000 20 H 6.157860 6.356162 4.576375 4.674434 0.000000 21 H 6.629368 6.621378 5.569029 5.361169 1.671611 22 H 5.283975 5.538315 5.269457 5.321760 3.490686 23 H 3.815835 3.877668 4.173154 4.032669 3.978873 24 H 4.848140 3.706576 4.418358 3.276435 7.792715 21 22 23 24 21 H 0.000000 22 H 2.666722 0.000000 23 H 3.540597 1.691425 0.000000 24 H 8.414157 8.375246 6.891837 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.157078 1.741022 -0.218427 2 6 0 -2.347507 0.545682 -0.450491 3 6 0 -0.933089 0.760016 0.130118 4 6 0 0.148101 -0.157927 -0.433931 5 6 0 -3.109432 -0.635326 0.137656 6 8 0 1.389689 0.340227 0.045229 7 7 0 2.442007 -0.467644 -0.494612 8 6 0 3.565924 -0.089083 0.018235 9 7 0 4.753098 -0.609792 -0.505137 10 7 0 3.728173 0.800204 1.064823 11 8 0 -4.303586 -0.648670 0.345949 12 8 0 -2.326971 -1.715362 0.361748 13 1 0 -4.140629 1.512126 -0.346236 14 1 0 -2.910226 2.460902 -0.892981 15 1 0 -2.238667 0.289822 -1.524803 16 1 0 -0.648832 1.793254 -0.103993 17 1 0 -0.966604 0.688809 1.222582 18 1 0 0.141611 -0.136559 -1.534775 19 1 0 0.011403 -1.196818 -0.116659 20 1 0 4.553813 -1.308252 -1.214124 21 1 0 5.358291 -0.992447 0.216738 22 1 0 4.515502 1.428165 0.952774 23 1 0 2.865120 1.279874 1.292138 24 1 0 -2.921211 -2.415133 0.689884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5097578 0.3049509 0.2855703 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.7178078220 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.379124677 A.U. after 11 cycles Convg = 0.4941D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001286605 RMS 0.000264996 Step number 19 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.28D-01 RLast= 6.55D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00235 0.00490 0.00785 0.01556 Eigenvalues --- 0.02409 0.02953 0.03268 0.03435 0.03602 Eigenvalues --- 0.03912 0.04106 0.04232 0.04315 0.04648 Eigenvalues --- 0.04733 0.04887 0.05388 0.05498 0.05700 Eigenvalues --- 0.05771 0.07089 0.08744 0.11475 0.12597 Eigenvalues --- 0.13715 0.15798 0.15942 0.16028 0.16070 Eigenvalues --- 0.16117 0.16467 0.16824 0.18625 0.19513 Eigenvalues --- 0.22008 0.22220 0.23860 0.24650 0.25067 Eigenvalues --- 0.25817 0.26968 0.27734 0.30403 0.32448 Eigenvalues --- 0.34045 0.34309 0.34380 0.34398 0.35057 Eigenvalues --- 0.35881 0.42790 0.43902 0.43994 0.44586 Eigenvalues --- 0.53002 0.60757 0.61042 0.61059 0.62461 Eigenvalues --- 0.68869 0.74757 0.76190 0.78531 0.80906 Eigenvalues --- 0.972861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.248 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17922 -0.02302 -0.24437 0.32543 -0.32494 DIIS coeff's: -0.04694 0.13125 0.15625 -0.30731 0.15298 DIIS coeff's: 0.00146 Cosine: 0.588 > 0.500 Length: 2.933 GDIIS step was calculated using 11 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.03644780 RMS(Int)= 0.00093949 Iteration 2 RMS(Cart)= 0.00121009 RMS(Int)= 0.00003941 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00003940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76320 0.00009 -0.00268 0.00084 -0.00184 2.76136 R2 1.92354 -0.00002 -0.00038 0.00004 -0.00033 1.92320 R3 1.92176 0.00004 -0.00040 0.00007 -0.00033 1.92142 R4 2.91755 -0.00015 0.00169 -0.00014 0.00155 2.91910 R5 2.87911 0.00129 -0.00009 0.00217 0.00208 2.88119 R6 2.09705 0.00003 0.00060 -0.00015 0.00046 2.09751 R7 2.88438 0.00001 -0.00009 -0.00003 -0.00012 2.88426 R8 2.07284 0.00004 -0.00015 0.00003 -0.00013 2.07272 R9 2.06981 -0.00001 0.00022 0.00006 0.00028 2.07009 R10 2.68533 0.00091 0.00135 0.00040 0.00175 2.68708 R11 2.08072 -0.00002 -0.00002 0.00009 0.00007 2.08079 R12 2.06892 -0.00019 -0.00057 -0.00024 -0.00080 2.06811 R13 2.29083 -0.00019 -0.00063 0.00028 -0.00036 2.29047 R14 2.55563 0.00028 0.00212 -0.00123 0.00088 2.55652 R15 2.70664 0.00002 -0.00105 -0.00009 -0.00114 2.70550 R16 2.44170 0.00012 -0.00037 0.00036 -0.00001 2.44169 R17 2.64186 0.00028 -0.00025 0.00054 0.00029 2.64215 R18 2.61336 0.00073 0.00066 0.00055 0.00121 2.61458 R19 1.91807 0.00028 -0.00009 0.00038 0.00029 1.91836 R20 1.92138 0.00018 -0.00030 0.00039 0.00010 1.92148 R21 1.91486 -0.00001 0.00015 -0.00005 0.00010 1.91496 R22 1.91471 0.00005 0.00030 -0.00010 0.00020 1.91491 R23 1.84234 0.00116 0.00057 0.00081 0.00139 1.84372 A1 1.90839 -0.00017 0.00117 0.00015 0.00129 1.90969 A2 1.91666 0.00004 0.00199 -0.00018 0.00179 1.91845 A3 1.88646 0.00004 0.00217 0.00032 0.00244 1.88890 A4 1.91140 -0.00006 -0.00103 0.00047 -0.00054 1.91086 A5 1.87081 -0.00015 0.00370 0.00059 0.00429 1.87510 A6 1.97842 -0.00000 0.00137 -0.00018 0.00117 1.97959 A7 2.00489 0.00030 -0.00173 -0.00090 -0.00263 2.00226 A8 1.88202 -0.00006 -0.00181 -0.00019 -0.00202 1.88001 A9 1.81733 -0.00002 -0.00034 0.00016 -0.00025 1.81708 A10 2.01140 0.00044 0.00284 0.00142 0.00425 2.01564 A11 1.86285 -0.00012 -0.00221 -0.00078 -0.00299 1.85985 A12 1.91563 -0.00019 -0.00020 -0.00047 -0.00071 1.91492 A13 1.87974 -0.00020 -0.00056 -0.00062 -0.00115 1.87859 A14 1.92961 -0.00004 0.00076 0.00022 0.00096 1.93057 A15 1.85672 0.00008 -0.00102 0.00010 -0.00092 1.85580 A16 1.85821 -0.00004 -0.00115 0.00006 -0.00109 1.85712 A17 1.93223 0.00001 0.00017 -0.00026 -0.00009 1.93214 A18 1.95534 0.00012 0.00155 0.00028 0.00183 1.95718 A19 1.91290 -0.00005 -0.00053 0.00002 -0.00052 1.91238 A20 1.92200 -0.00005 -0.00033 -0.00008 -0.00041 1.92159 A21 1.88327 0.00001 0.00024 -0.00002 0.00023 1.88350 A22 2.17425 -0.00059 0.00335 -0.00130 0.00200 2.17625 A23 1.97543 0.00060 -0.00277 0.00013 -0.00270 1.97273 A24 2.13256 -0.00002 -0.00081 0.00111 0.00025 2.13281 A25 1.89348 0.00017 0.00019 0.00016 0.00035 1.89384 A26 1.90099 0.00103 0.00019 0.00229 0.00247 1.90347 A27 2.07252 -0.00002 0.00011 0.00033 0.00044 2.07297 A28 2.20288 0.00013 -0.00096 0.00106 0.00011 2.20299 A29 2.00777 -0.00011 0.00084 -0.00139 -0.00055 2.00722 A30 1.92952 0.00001 0.00057 -0.00111 -0.00046 1.92906 A31 1.96042 0.00006 0.00060 -0.00007 0.00061 1.96102 A32 1.93244 -0.00001 0.00000 -0.00030 -0.00016 1.93228 A33 1.98885 -0.00003 0.00019 -0.00012 0.00018 1.98903 A34 1.95441 -0.00012 0.00035 -0.00135 -0.00089 1.95352 A35 1.97497 0.00015 0.00004 0.00063 0.00085 1.97582 A36 1.85078 0.00005 0.00027 -0.00120 -0.00093 1.84985 D1 -2.85478 -0.00010 0.02750 0.00756 0.03506 -2.81971 D2 -0.66926 0.00013 0.02714 0.00713 0.03427 -0.63499 D3 1.32600 0.00001 0.02962 0.00759 0.03724 1.36324 D4 1.36126 -0.00007 0.02307 0.00719 0.03024 1.39150 D5 -2.73642 0.00016 0.02272 0.00676 0.02945 -2.70697 D6 -0.74115 0.00004 0.02519 0.00722 0.03242 -0.70874 D7 -2.78868 0.00010 0.01439 -0.00218 0.01221 -2.77647 D8 -0.70260 0.00003 0.01388 -0.00265 0.01121 -0.69139 D9 1.30266 -0.00003 0.01136 -0.00318 0.00818 1.31084 D10 1.38863 0.00014 0.01152 -0.00268 0.00886 1.39749 D11 -2.80847 0.00007 0.01101 -0.00315 0.00786 -2.80061 D12 -0.80321 0.00001 0.00850 -0.00368 0.00483 -0.79838 D13 -0.62854 0.00003 0.01425 -0.00223 0.01203 -0.61651 D14 1.45755 -0.00004 0.01374 -0.00270 0.01103 1.46858 D15 -2.82038 -0.00010 0.01123 -0.00323 0.00800 -2.81238 D16 0.37696 -0.00002 -0.06823 -0.00821 -0.07639 0.30057 D17 -2.81069 -0.00012 -0.07630 -0.00977 -0.08609 -2.89679 D18 2.50498 -0.00001 -0.06790 -0.00776 -0.07564 2.42933 D19 -0.68267 -0.00011 -0.07597 -0.00932 -0.08534 -0.76802 D20 -1.72409 0.00006 -0.07132 -0.00836 -0.07965 -1.80374 D21 1.37144 -0.00004 -0.07940 -0.00992 -0.08935 1.28209 D22 2.97257 -0.00006 -0.01068 -0.00670 -0.01738 2.95519 D23 0.89457 0.00001 -0.00944 -0.00662 -0.01606 0.87851 D24 -1.20854 -0.00008 -0.01092 -0.00660 -0.01753 -1.22607 D25 0.89584 -0.00004 -0.00925 -0.00616 -0.01541 0.88043 D26 -1.18216 0.00003 -0.00801 -0.00607 -0.01408 -1.19625 D27 2.99791 -0.00006 -0.00949 -0.00606 -0.01555 2.98236 D28 -1.12600 -0.00001 -0.00813 -0.00604 -0.01416 -1.14016 D29 3.07918 0.00007 -0.00689 -0.00595 -0.01284 3.06635 D30 0.97607 -0.00003 -0.00837 -0.00594 -0.01430 0.96176 D31 -3.11012 -0.00005 -0.00120 -0.00457 -0.00577 -3.11590 D32 -1.01954 -0.00008 -0.00196 -0.00484 -0.00680 -1.02634 D33 1.04964 -0.00013 -0.00219 -0.00490 -0.00709 1.04256 D34 -3.09172 -0.00006 0.00669 -0.00242 0.00416 -3.08756 D35 0.00506 -0.00018 -0.00130 -0.00401 -0.00521 -0.00015 D36 -3.05425 -0.00005 -0.00911 -0.00221 -0.01132 -3.06557 D37 -2.98436 -0.00015 -0.00237 -0.00077 -0.00314 -2.98750 D38 0.16127 -0.00012 -0.00219 -0.00060 -0.00278 0.15849 D39 -0.07733 0.00007 0.00114 0.00018 0.00127 -0.07606 D40 -2.24546 0.00003 -0.00013 0.00145 0.00138 -2.24408 D41 3.06066 0.00004 0.00097 0.00003 0.00095 3.06161 D42 0.89254 0.00000 -0.00030 0.00131 0.00106 0.89360 D43 -2.46236 -0.00009 0.00029 -0.00200 -0.00165 -2.46401 D44 -0.19270 -0.00002 0.00141 -0.00246 -0.00111 -0.19381 D45 0.68314 -0.00006 0.00047 -0.00184 -0.00131 0.68183 D46 2.95280 0.00001 0.00160 -0.00230 -0.00077 2.95204 Item Value Threshold Converged? Maximum Force 0.001287 0.002500 YES RMS Force 0.000265 0.001667 YES Maximum Displacement 0.165293 0.010000 NO RMS Displacement 0.036595 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461249 0.000000 3 C 2.455032 1.544721 0.000000 4 C 3.817291 2.597079 1.526284 0.000000 5 C 2.407260 1.524657 2.584688 3.349445 0.000000 6 O 4.758074 3.776859 2.361643 1.421944 4.614549 7 N 6.020335 4.899066 3.644953 2.316070 5.601793 8 C 6.964025 5.968961 4.581040 3.450616 6.715115 9 N 8.249555 7.196802 5.884190 4.628690 7.903512 10 N 7.057400 6.271162 4.757839 4.003199 7.070212 11 O 2.705066 2.428417 3.641617 4.549566 1.212067 12 O 3.615285 2.401790 2.880145 3.049851 1.352851 13 H 1.017715 2.039548 3.324498 4.605499 2.424967 14 H 1.016774 2.044862 2.816703 4.059613 3.268043 15 H 2.157936 1.109953 2.159088 2.662131 2.093261 16 H 2.503899 2.134274 1.096834 2.132356 3.463041 17 H 2.828233 2.174377 1.095444 2.169520 2.738667 18 H 4.011693 2.798144 2.174919 1.101107 3.690624 19 H 4.332299 2.965528 2.187730 1.094399 3.201403 20 H 8.345521 7.188900 6.015359 4.618838 7.821555 21 H 8.948497 7.891865 6.532628 5.319419 8.496341 22 H 7.755849 7.062286 5.555777 4.853928 7.961094 23 H 6.215271 5.548456 4.010088 3.531594 6.401563 24 H 4.272831 3.224350 3.809406 3.990685 1.873295 6 7 8 9 10 6 O 0.000000 7 N 1.431689 0.000000 8 C 2.219783 1.292087 0.000000 9 N 3.539518 2.315911 1.398165 0.000000 10 N 2.595386 2.386739 1.383574 2.346178 0.000000 11 O 5.781556 6.806078 7.899845 9.104137 8.191395 12 O 4.303274 5.034490 6.173774 7.256849 6.673204 13 H 5.661474 6.875240 7.875428 9.142284 8.017203 14 H 4.888770 6.116633 7.018831 8.263289 7.115399 15 H 3.949880 4.851121 6.014347 7.118564 6.520091 16 H 2.499130 3.844239 4.608638 5.919846 4.623402 17 H 2.663969 3.991013 4.763870 6.122511 4.717389 18 H 2.069623 2.549858 3.760994 4.749334 4.527477 19 H 2.071029 2.562569 3.728258 4.792570 4.392425 20 H 3.783849 2.384299 1.995188 1.015150 3.212994 21 H 4.191055 3.047660 2.017509 1.016804 2.568026 22 H 3.436564 3.161453 2.019908 2.516891 1.013354 23 H 2.151346 2.534838 1.997067 3.219532 1.013326 24 H 5.198279 5.860922 6.977796 8.017490 7.475654 11 12 13 14 15 11 O 0.000000 12 O 2.246534 0.000000 13 H 2.265908 3.763714 0.000000 14 H 3.621458 4.399395 1.648290 0.000000 15 H 2.970359 2.710909 2.564537 2.351651 0.000000 16 H 4.397824 3.942077 3.504899 2.503146 2.610551 17 H 3.659339 2.953631 3.623341 3.397597 3.052312 18 H 4.866310 3.469790 4.743620 4.056948 2.412506 19 H 4.391364 2.475098 4.974781 4.759247 3.052432 20 H 9.029231 7.089599 9.182396 8.367613 6.981919 21 H 9.678262 7.775503 9.838206 9.029566 7.898489 22 H 9.076934 7.627439 8.742314 7.715996 7.275099 23 H 7.477435 6.151466 7.187025 6.284090 5.907267 24 H 2.269182 0.975657 4.233117 5.124917 3.531103 16 17 18 19 20 16 H 0.000000 17 H 1.754617 0.000000 18 H 2.533494 3.084472 0.000000 19 H 3.061060 2.508455 1.775264 0.000000 20 H 6.154794 6.358973 4.577998 4.668107 0.000000 21 H 6.620318 6.629249 5.572033 5.364009 1.671685 22 H 5.272145 5.561110 5.266877 5.330995 3.490716 23 H 3.798014 3.900628 4.171628 4.046059 3.978817 24 H 4.866808 3.749715 4.405445 3.307912 7.817405 21 22 23 24 21 H 0.000000 22 H 2.667045 0.000000 23 H 3.541449 1.692030 0.000000 24 H 8.474881 8.451725 6.976625 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.139582 1.748201 -0.259037 2 6 0 -2.344273 0.538727 -0.458795 3 6 0 -0.930668 0.748950 0.127455 4 6 0 0.150886 -0.180453 -0.416597 5 6 0 -3.120418 -0.624045 0.149596 6 8 0 1.392692 0.332869 0.048527 7 7 0 2.445761 -0.489064 -0.466452 8 6 0 3.572076 -0.087959 0.023466 9 7 0 4.757501 -0.626617 -0.485923 10 7 0 3.739225 0.843112 1.033142 11 8 0 -4.301217 -0.597931 0.421878 12 8 0 -2.370195 -1.739609 0.300882 13 1 0 -4.127436 1.523324 -0.355564 14 1 0 -2.900599 2.440377 -0.964452 15 1 0 -2.228840 0.257900 -1.526413 16 1 0 -0.639776 1.777402 -0.118946 17 1 0 -0.972078 0.694125 1.220743 18 1 0 0.142699 -0.184716 -1.517666 19 1 0 0.018567 -1.211701 -0.074941 20 1 0 4.555203 -1.352691 -1.165940 21 1 0 5.367914 -0.979897 0.246525 22 1 0 4.525249 1.466870 0.891796 23 1 0 2.876294 1.329984 1.245596 24 1 0 -2.973398 -2.424349 0.646110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007419 0.3042860 0.2844291 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.1116925314 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.379111068 A.U. after 12 cycles Convg = 0.7687D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000751618 RMS 0.000193856 Step number 20 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.12D+00 RLast= 2.25D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00129 0.00233 0.00474 0.00768 0.01529 Eigenvalues --- 0.02240 0.02901 0.03267 0.03422 0.03598 Eigenvalues --- 0.03819 0.04095 0.04266 0.04409 0.04725 Eigenvalues --- 0.04735 0.04946 0.05461 0.05558 0.05700 Eigenvalues --- 0.05780 0.07065 0.08797 0.11495 0.12622 Eigenvalues --- 0.13709 0.15829 0.15926 0.16011 0.16076 Eigenvalues --- 0.16112 0.16472 0.16835 0.18574 0.19349 Eigenvalues --- 0.21862 0.22208 0.23987 0.24583 0.25028 Eigenvalues --- 0.25898 0.26953 0.27735 0.30459 0.32788 Eigenvalues --- 0.33806 0.34297 0.34370 0.34399 0.34891 Eigenvalues --- 0.35418 0.41521 0.43900 0.43997 0.47055 Eigenvalues --- 0.53300 0.60909 0.61023 0.61073 0.62285 Eigenvalues --- 0.68156 0.72838 0.75039 0.78729 0.79269 Eigenvalues --- 0.973071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.75505 0.67380 -0.61933 0.07123 0.02233 DIIS coeff's: 0.44526 -0.38752 0.03917 Cosine: 0.953 > 0.500 Length: 1.268 GDIIS step was calculated using 8 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.02514788 RMS(Int)= 0.00046226 Iteration 2 RMS(Cart)= 0.00067385 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76136 0.00026 0.00207 0.00005 0.00212 2.76348 R2 1.92320 -0.00002 0.00018 0.00001 0.00020 1.92340 R3 1.92142 0.00001 0.00029 0.00006 0.00035 1.92177 R4 2.91910 -0.00022 -0.00251 0.00042 -0.00209 2.91701 R5 2.88119 0.00012 0.00194 0.00100 0.00294 2.88412 R6 2.09751 -0.00030 -0.00085 -0.00003 -0.00087 2.09663 R7 2.88426 -0.00014 -0.00015 0.00003 -0.00013 2.88413 R8 2.07272 0.00000 0.00031 -0.00002 0.00029 2.07300 R9 2.07009 0.00000 -0.00031 0.00006 -0.00026 2.06983 R10 2.68708 0.00037 -0.00055 0.00083 0.00028 2.68736 R11 2.08079 -0.00008 -0.00007 -0.00006 -0.00013 2.08066 R12 2.06811 0.00023 0.00036 -0.00008 0.00029 2.06840 R13 2.29047 -0.00003 -0.00009 0.00022 0.00013 2.29061 R14 2.55652 0.00019 -0.00153 0.00014 -0.00139 2.55513 R15 2.70550 -0.00002 -0.00051 0.00042 -0.00009 2.70541 R16 2.44169 -0.00023 -0.00011 -0.00029 -0.00041 2.44128 R17 2.64215 0.00016 0.00039 0.00004 0.00043 2.64258 R18 2.61458 0.00030 0.00032 0.00028 0.00060 2.61518 R19 1.91836 0.00017 0.00029 0.00002 0.00031 1.91866 R20 1.92148 0.00012 0.00014 0.00006 0.00020 1.92168 R21 1.91496 -0.00009 0.00007 -0.00015 -0.00009 1.91487 R22 1.91491 -0.00001 0.00013 -0.00007 0.00006 1.91497 R23 1.84372 0.00042 0.00072 0.00037 0.00109 1.84482 A1 1.90969 0.00010 -0.00191 -0.00034 -0.00225 1.90744 A2 1.91845 -0.00003 -0.00134 -0.00040 -0.00174 1.91671 A3 1.88890 -0.00004 -0.00225 0.00018 -0.00207 1.88683 A4 1.91086 0.00025 0.00092 -0.00023 0.00066 1.91152 A5 1.87510 0.00030 -0.00445 0.00039 -0.00404 1.87105 A6 1.97959 -0.00011 -0.00132 -0.00051 -0.00180 1.97780 A7 2.00226 -0.00075 0.00220 -0.00013 0.00206 2.00432 A8 1.88001 0.00015 0.00124 0.00050 0.00173 1.88173 A9 1.81708 0.00013 0.00137 -0.00003 0.00137 1.81844 A10 2.01564 -0.00064 -0.00286 0.00061 -0.00226 2.01338 A11 1.85985 0.00022 0.00205 -0.00016 0.00190 1.86175 A12 1.91492 0.00020 -0.00060 0.00061 0.00000 1.91492 A13 1.87859 0.00027 0.00051 -0.00061 -0.00010 1.87849 A14 1.93057 0.00011 0.00010 -0.00004 0.00006 1.93063 A15 1.85580 -0.00011 0.00126 -0.00054 0.00072 1.85652 A16 1.85712 0.00001 0.00072 -0.00031 0.00041 1.85753 A17 1.93214 0.00007 0.00052 0.00001 0.00052 1.93266 A18 1.95718 -0.00003 -0.00103 0.00062 -0.00041 1.95676 A19 1.91238 0.00002 0.00005 -0.00012 -0.00008 1.91231 A20 1.92159 -0.00005 -0.00031 -0.00031 -0.00062 1.92097 A21 1.88350 -0.00003 0.00007 0.00009 0.00017 1.88366 A22 2.17625 0.00023 -0.00455 0.00039 -0.00414 2.17211 A23 1.97273 -0.00053 0.00392 0.00016 0.00409 1.97682 A24 2.13281 0.00032 0.00099 -0.00051 0.00050 2.13331 A25 1.89384 -0.00002 0.00013 -0.00022 -0.00009 1.89375 A26 1.90347 -0.00001 0.00055 -0.00098 -0.00042 1.90304 A27 2.07297 -0.00006 0.00005 -0.00021 -0.00016 2.07280 A28 2.20299 -0.00004 -0.00005 -0.00012 -0.00017 2.20282 A29 2.00722 0.00010 0.00000 0.00033 0.00033 2.00755 A30 1.92906 0.00008 -0.00015 0.00008 -0.00006 1.92900 A31 1.96102 -0.00008 -0.00040 -0.00027 -0.00066 1.96036 A32 1.93228 0.00000 -0.00006 -0.00036 -0.00040 1.93188 A33 1.98903 -0.00013 -0.00057 -0.00000 -0.00057 1.98846 A34 1.95352 0.00006 -0.00048 0.00074 0.00027 1.95379 A35 1.97582 0.00006 0.00032 0.00023 0.00056 1.97638 A36 1.84985 0.00021 -0.00003 0.00133 0.00130 1.85115 D1 -2.81971 0.00029 -0.02427 0.00446 -0.01982 -2.83953 D2 -0.63499 -0.00029 -0.02391 0.00440 -0.01950 -0.65449 D3 1.36324 -0.00000 -0.02562 0.00433 -0.02130 1.34194 D4 1.39150 0.00029 -0.01958 0.00469 -0.01490 1.37660 D5 -2.70697 -0.00029 -0.01922 0.00463 -0.01458 -2.72155 D6 -0.70874 0.00000 -0.02094 0.00456 -0.01638 -0.72512 D7 -2.77647 -0.00023 -0.01541 -0.00328 -0.01869 -2.79517 D8 -0.69139 -0.00013 -0.01505 -0.00380 -0.01885 -0.71024 D9 1.31084 -0.00004 -0.01277 -0.00422 -0.01700 1.29384 D10 1.39749 -0.00028 -0.01184 -0.00352 -0.01535 1.38214 D11 -2.80061 -0.00018 -0.01148 -0.00403 -0.01551 -2.81612 D12 -0.79838 -0.00010 -0.00920 -0.00446 -0.01366 -0.81204 D13 -0.61651 -0.00011 -0.01566 -0.00373 -0.01938 -0.63589 D14 1.46858 -0.00001 -0.01530 -0.00425 -0.01954 1.44904 D15 -2.81238 0.00007 -0.01302 -0.00467 -0.01769 -2.83007 D16 0.30057 -0.00009 0.05951 -0.00332 0.05617 0.35674 D17 -2.89679 0.00034 0.06850 -0.00243 0.06605 -2.83074 D18 2.42933 -0.00005 0.05879 -0.00342 0.05538 2.48472 D19 -0.76802 0.00038 0.06778 -0.00253 0.06526 -0.70276 D20 -1.80374 -0.00018 0.06235 -0.00291 0.05946 -1.74428 D21 1.28209 0.00025 0.07134 -0.00201 0.06934 1.35143 D22 2.95519 0.00015 0.00990 -0.00106 0.00883 2.96402 D23 0.87851 0.00008 0.00913 -0.00074 0.00839 0.88690 D24 -1.22607 0.00008 0.00938 -0.00129 0.00809 -1.21798 D25 0.88043 0.00008 0.00871 -0.00080 0.00791 0.88834 D26 -1.19625 0.00001 0.00795 -0.00048 0.00747 -1.18878 D27 2.98236 0.00001 0.00820 -0.00103 0.00717 2.98953 D28 -1.14016 0.00001 0.00686 0.00022 0.00708 -1.13309 D29 3.06635 -0.00007 0.00610 0.00054 0.00664 3.07298 D30 0.96176 -0.00006 0.00635 -0.00001 0.00634 0.96811 D31 -3.11590 -0.00015 -0.00035 -0.00316 -0.00351 -3.11941 D32 -1.02634 -0.00004 0.00070 -0.00339 -0.00269 -1.02903 D33 1.04256 -0.00009 0.00064 -0.00354 -0.00291 1.03965 D34 -3.08756 -0.00041 -0.00934 -0.00215 -0.01149 -3.09906 D35 -0.00015 0.00001 -0.00078 -0.00125 -0.00204 -0.00219 D36 -3.06557 -0.00002 0.00772 -0.00180 0.00593 -3.05964 D37 -2.98750 -0.00003 0.00170 -0.00185 -0.00015 -2.98766 D38 0.15849 -0.00002 0.00153 -0.00163 -0.00010 0.15839 D39 -0.07606 0.00004 0.00045 0.00023 0.00067 -0.07539 D40 -2.24408 0.00003 0.00086 0.00084 0.00171 -2.24237 D41 3.06161 0.00003 0.00061 0.00003 0.00062 3.06223 D42 0.89360 0.00002 0.00102 0.00064 0.00166 0.89526 D43 -2.46401 -0.00004 0.00009 -0.00172 -0.00163 -2.46565 D44 -0.19381 -0.00002 -0.00038 -0.00071 -0.00110 -0.19491 D45 0.68183 -0.00003 -0.00008 -0.00150 -0.00158 0.68025 D46 2.95204 -0.00001 -0.00055 -0.00049 -0.00104 2.95099 Item Value Threshold Converged? Maximum Force 0.000752 0.002500 YES RMS Force 0.000194 0.001667 YES Maximum Displacement 0.105326 0.010000 NO RMS Displacement 0.024983 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462370 0.000000 3 C 2.455593 1.543615 0.000000 4 C 3.819951 2.594232 1.526217 0.000000 5 C 2.405843 1.526212 2.586761 3.340700 0.000000 6 O 4.764387 3.775889 2.362068 1.422092 4.607555 7 N 6.027422 4.897385 3.645187 2.316080 5.589231 8 C 6.972236 5.967470 4.580745 3.450038 6.702129 9 N 8.259922 7.196217 5.884563 4.628719 7.889065 10 N 7.064204 6.269063 4.756492 4.001839 7.058824 11 O 2.706843 2.427298 3.655222 4.544112 1.212138 12 O 3.607290 2.405750 2.861228 3.031902 1.352114 13 H 1.017818 2.039066 3.326387 4.604184 2.426622 14 H 1.016959 2.044801 2.809115 4.062070 3.269437 15 H 2.157323 1.109490 2.159092 2.666201 2.095337 16 H 2.513159 2.134862 1.096986 2.132330 3.468124 17 H 2.820362 2.173305 1.095308 2.169399 2.746004 18 H 4.021407 2.798658 2.175187 1.101039 3.683332 19 H 4.327042 2.958567 2.187494 1.094550 3.184828 20 H 8.355495 7.188054 6.015903 4.619089 7.805872 21 H 8.953700 7.887417 6.530743 5.317422 8.476935 22 H 7.768872 7.064108 5.556618 4.854103 7.953376 23 H 6.221642 5.546923 4.008881 3.530477 6.393749 24 H 4.265758 3.228798 3.796351 3.974083 1.873957 6 7 8 9 10 6 O 0.000000 7 N 1.431641 0.000000 8 C 2.219239 1.291872 0.000000 9 N 3.539248 2.315814 1.398391 0.000000 10 N 2.594560 2.386733 1.383891 2.346884 0.000000 11 O 5.785195 6.798062 7.896201 9.095070 8.197434 12 O 4.271866 5.005349 6.134768 7.221690 6.623561 13 H 5.665265 6.877195 7.879682 9.147193 8.022939 14 H 4.892553 6.125877 7.028533 8.277666 7.120364 15 H 3.953960 4.857217 6.020458 7.126640 6.524202 16 H 2.503052 3.847904 4.614377 5.925853 4.630417 17 H 2.661038 3.987890 4.757806 6.117074 4.708359 18 H 2.069646 2.551048 3.762940 4.752307 4.528974 19 H 2.070835 2.560749 3.724526 4.789097 4.387662 20 H 3.783656 2.384198 1.995472 1.015313 3.213763 21 H 4.190112 3.046827 2.017363 1.016910 2.568850 22 H 3.436306 3.161417 2.019795 2.516699 1.013307 23 H 2.150838 2.535200 1.997546 3.220217 1.013356 24 H 5.168871 5.829603 6.936282 7.977343 7.425203 11 12 13 14 15 11 O 0.000000 12 O 2.246248 0.000000 13 H 2.265643 3.765473 0.000000 14 H 3.620370 4.402082 1.647287 0.000000 15 H 2.949076 2.749129 2.554313 2.353837 0.000000 16 H 4.415599 3.926904 3.512944 2.497504 2.603951 17 H 3.691749 2.918021 3.624709 3.378790 3.053927 18 H 4.851115 3.474825 4.744894 4.070290 2.419007 19 H 4.377179 2.448032 4.966151 4.756620 3.056552 20 H 9.013330 7.062593 9.185312 8.383467 6.990452 21 H 9.666905 7.729327 9.838725 9.038699 7.903526 22 H 9.086871 7.581654 8.754111 7.727366 7.282292 23 H 7.490318 6.102268 7.193963 6.285692 5.910206 24 H 2.270358 0.976236 4.236090 5.128495 3.563000 16 17 18 19 20 16 H 0.000000 17 H 1.755101 0.000000 18 H 2.530864 3.084700 0.000000 19 H 3.061407 2.510252 1.775439 0.000000 20 H 6.159336 6.355131 4.580652 4.665497 0.000000 21 H 6.625659 6.621327 5.573108 5.357638 1.671677 22 H 5.281596 5.553214 5.270425 5.327328 3.490667 23 H 3.805255 3.891673 4.172653 4.042462 3.979559 24 H 4.856635 3.724649 4.406752 3.281966 7.784176 21 22 23 24 21 H 0.000000 22 H 2.667221 0.000000 23 H 3.542268 1.692330 0.000000 24 H 8.422822 8.404556 6.928880 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.155163 1.742817 -0.225355 2 6 0 -2.347058 0.545564 -0.453563 3 6 0 -0.932534 0.759783 0.126074 4 6 0 0.147531 -0.166016 -0.426822 5 6 0 -3.111188 -0.634707 0.140059 6 8 0 1.390674 0.341554 0.041490 7 7 0 2.441629 -0.480235 -0.477889 8 6 0 3.567621 -0.089108 0.020203 9 7 0 4.752669 -0.628350 -0.490067 10 7 0 3.734805 0.831485 1.039866 11 8 0 -4.301958 -0.636552 0.366646 12 8 0 -2.336436 -1.723700 0.345160 13 1 0 -4.139655 1.510501 -0.338308 14 1 0 -2.917744 2.454996 -0.911385 15 1 0 -2.238454 0.287025 -1.527030 16 1 0 -0.644695 1.789592 -0.118914 17 1 0 -0.968326 0.700994 1.219217 18 1 0 0.138610 -0.161486 -1.527816 19 1 0 0.014402 -1.199913 -0.093095 20 1 0 4.549524 -1.346463 -1.178477 21 1 0 5.357567 -0.992898 0.241581 22 1 0 4.525082 1.451868 0.908028 23 1 0 2.873502 1.320925 1.253165 24 1 0 -2.931849 -2.418666 0.685074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5045361 0.3049522 0.2850552 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.4487510669 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.379142259 A.U. after 11 cycles Convg = 0.9883D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000382611 RMS 0.000065505 Step number 21 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.69D-01 DXMaxT set to 5.08D-01 Eigenvalues --- 0.00132 0.00222 0.00451 0.00745 0.01543 Eigenvalues --- 0.01962 0.02935 0.03267 0.03450 0.03624 Eigenvalues --- 0.03803 0.04086 0.04302 0.04433 0.04716 Eigenvalues --- 0.04749 0.04889 0.05389 0.05526 0.05692 Eigenvalues --- 0.05801 0.07086 0.08777 0.11428 0.12609 Eigenvalues --- 0.13698 0.15725 0.15943 0.16036 0.16098 Eigenvalues --- 0.16100 0.16466 0.16848 0.18628 0.19657 Eigenvalues --- 0.22181 0.22980 0.23988 0.24800 0.25064 Eigenvalues --- 0.26278 0.26806 0.27731 0.30340 0.32296 Eigenvalues --- 0.34117 0.34193 0.34333 0.34398 0.35012 Eigenvalues --- 0.35491 0.39913 0.43892 0.43995 0.47158 Eigenvalues --- 0.52483 0.60656 0.61044 0.61118 0.62154 Eigenvalues --- 0.68075 0.73197 0.75312 0.78183 0.79027 Eigenvalues --- 0.972321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.192 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.96833 0.17373 -0.17237 -0.03403 0.12944 DIIS coeff's: -0.09503 0.04491 -0.01830 0.00332 Cosine: 0.798 > 0.500 Length: 0.856 GDIIS step was calculated using 9 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00444493 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76348 -0.00003 0.00010 -0.00009 0.00001 2.76348 R2 1.92340 0.00003 0.00000 0.00006 0.00006 1.92345 R3 1.92177 0.00000 0.00003 -0.00003 0.00000 1.92178 R4 2.91701 -0.00006 -0.00029 -0.00007 -0.00036 2.91665 R5 2.88412 -0.00006 0.00050 -0.00021 0.00029 2.88441 R6 2.09663 0.00004 0.00003 -0.00007 -0.00004 2.09659 R7 2.88413 0.00000 -0.00006 -0.00003 -0.00009 2.88404 R8 2.07300 0.00001 0.00001 0.00003 0.00004 2.07304 R9 2.06983 0.00000 0.00002 -0.00002 0.00000 2.06984 R10 2.68736 0.00038 0.00053 0.00042 0.00095 2.68832 R11 2.08066 -0.00001 -0.00005 -0.00001 -0.00007 2.08060 R12 2.06840 -0.00007 -0.00007 -0.00010 -0.00017 2.06823 R13 2.29061 0.00002 -0.00008 0.00003 -0.00005 2.29055 R14 2.55513 0.00022 0.00038 -0.00006 0.00032 2.55545 R15 2.70541 0.00004 -0.00012 -0.00014 -0.00026 2.70515 R16 2.44128 0.00005 0.00006 -0.00012 -0.00006 2.44122 R17 2.64258 0.00005 -0.00008 0.00021 0.00013 2.64270 R18 2.61518 0.00001 0.00022 0.00006 0.00028 2.61546 R19 1.91866 0.00003 0.00002 0.00009 0.00012 1.91878 R20 1.92168 0.00006 -0.00001 0.00013 0.00012 1.92180 R21 1.91487 -0.00006 -0.00004 -0.00006 -0.00009 1.91478 R22 1.91497 -0.00007 -0.00002 -0.00004 -0.00007 1.91490 R23 1.84482 -0.00006 0.00026 -0.00005 0.00021 1.84503 A1 1.90744 -0.00000 -0.00002 0.00004 0.00002 1.90746 A2 1.91671 0.00002 -0.00002 0.00013 0.00010 1.91682 A3 1.88683 -0.00001 0.00002 -0.00007 -0.00005 1.88678 A4 1.91152 -0.00006 0.00015 -0.00023 -0.00008 1.91144 A5 1.87105 0.00000 0.00013 -0.00017 -0.00004 1.87101 A6 1.97780 0.00003 0.00006 0.00020 0.00027 1.97807 A7 2.00432 0.00007 -0.00017 0.00002 -0.00015 2.00417 A8 1.88173 0.00001 -0.00006 0.00026 0.00021 1.88194 A9 1.81844 -0.00004 -0.00014 -0.00007 -0.00021 1.81824 A10 2.01338 0.00015 0.00013 0.00033 0.00046 2.01385 A11 1.86175 -0.00006 -0.00007 -0.00021 -0.00028 1.86147 A12 1.91492 -0.00005 -0.00013 0.00005 -0.00008 1.91484 A13 1.87849 -0.00004 -0.00003 -0.00011 -0.00014 1.87834 A14 1.93063 -0.00003 0.00001 0.00009 0.00010 1.93073 A15 1.85652 0.00002 0.00007 -0.00021 -0.00013 1.85638 A16 1.85753 -0.00005 -0.00011 -0.00024 -0.00035 1.85718 A17 1.93266 0.00001 0.00012 0.00010 0.00022 1.93288 A18 1.95676 0.00006 0.00016 0.00037 0.00053 1.95730 A19 1.91231 0.00000 -0.00021 0.00002 -0.00019 1.91212 A20 1.92097 -0.00001 -0.00013 -0.00029 -0.00042 1.92054 A21 1.88366 -0.00001 0.00016 0.00002 0.00018 1.88384 A22 2.17211 0.00013 -0.00014 0.00054 0.00041 2.17252 A23 1.97682 -0.00014 -0.00016 -0.00051 -0.00066 1.97616 A24 2.13331 0.00001 0.00026 -0.00003 0.00023 2.13353 A25 1.89375 0.00001 -0.00001 -0.00003 -0.00005 1.89371 A26 1.90304 0.00026 0.00072 0.00005 0.00077 1.90381 A27 2.07280 0.00002 0.00009 0.00006 0.00015 2.07295 A28 2.20282 0.00005 0.00010 -0.00006 0.00004 2.20286 A29 2.00755 -0.00007 -0.00019 0.00000 -0.00019 2.00737 A30 1.92900 0.00001 -0.00006 0.00019 0.00013 1.92914 A31 1.96036 0.00000 0.00020 -0.00017 0.00003 1.96039 A32 1.93188 0.00001 0.00003 0.00011 0.00014 1.93202 A33 1.98846 -0.00005 0.00012 -0.00055 -0.00043 1.98803 A34 1.95379 -0.00001 -0.00022 0.00020 -0.00002 1.95377 A35 1.97638 0.00004 0.00026 0.00010 0.00036 1.97674 A36 1.85115 -0.00007 -0.00034 -0.00003 -0.00037 1.85078 D1 -2.83953 -0.00001 -0.00005 0.00193 0.00187 -2.83766 D2 -0.65449 0.00004 -0.00008 0.00170 0.00162 -0.65287 D3 1.34194 0.00000 -0.00013 0.00162 0.00148 1.34342 D4 1.37660 -0.00002 -0.00006 0.00192 0.00186 1.37845 D5 -2.72155 0.00003 -0.00009 0.00169 0.00160 -2.71995 D6 -0.72512 -0.00000 -0.00014 0.00161 0.00147 -0.72365 D7 -2.79517 0.00002 -0.00051 -0.00119 -0.00170 -2.79687 D8 -0.71024 0.00002 -0.00051 -0.00128 -0.00179 -0.71203 D9 1.29384 -0.00001 -0.00053 -0.00161 -0.00214 1.29171 D10 1.38214 0.00002 -0.00067 -0.00081 -0.00149 1.38065 D11 -2.81612 0.00002 -0.00068 -0.00090 -0.00158 -2.81770 D12 -0.81204 -0.00001 -0.00069 -0.00124 -0.00193 -0.81396 D13 -0.63589 0.00002 -0.00037 -0.00091 -0.00128 -0.63717 D14 1.44904 0.00002 -0.00038 -0.00100 -0.00138 1.44766 D15 -2.83007 -0.00001 -0.00039 -0.00133 -0.00172 -2.83179 D16 0.35674 0.00005 0.00082 -0.00021 0.00062 0.35735 D17 -2.83074 -0.00003 0.00023 -0.00030 -0.00006 -2.83080 D18 2.48472 0.00002 0.00100 -0.00061 0.00039 2.48511 D19 -0.70276 -0.00006 0.00041 -0.00070 -0.00029 -0.70304 D20 -1.74428 0.00004 0.00076 -0.00033 0.00043 -1.74385 D21 1.35143 -0.00004 0.00017 -0.00042 -0.00025 1.35119 D22 2.96402 -0.00003 -0.00054 -0.00233 -0.00287 2.96115 D23 0.88690 -0.00000 -0.00029 -0.00226 -0.00255 0.88435 D24 -1.21798 -0.00004 -0.00068 -0.00262 -0.00330 -1.22128 D25 0.88834 -0.00001 -0.00052 -0.00219 -0.00270 0.88563 D26 -1.18878 0.00001 -0.00027 -0.00212 -0.00239 -1.19117 D27 2.98953 -0.00003 -0.00066 -0.00248 -0.00314 2.98639 D28 -1.13309 0.00000 -0.00059 -0.00192 -0.00252 -1.13560 D29 3.07298 0.00002 -0.00034 -0.00186 -0.00220 3.07078 D30 0.96811 -0.00001 -0.00074 -0.00221 -0.00295 0.96516 D31 -3.11941 -0.00004 -0.00021 -0.00293 -0.00314 -3.12255 D32 -1.02903 -0.00006 -0.00024 -0.00294 -0.00318 -1.03221 D33 1.03965 -0.00007 -0.00025 -0.00307 -0.00333 1.03632 D34 -3.09906 0.00006 -0.00011 -0.00031 -0.00042 -3.09947 D35 -0.00219 -0.00002 -0.00069 -0.00038 -0.00107 -0.00326 D36 -3.05964 -0.00008 -0.00003 -0.00224 -0.00226 -3.06191 D37 -2.98766 -0.00001 -0.00072 0.00067 -0.00005 -2.98771 D38 0.15839 -0.00001 -0.00058 0.00054 -0.00005 0.15834 D39 -0.07539 0.00003 0.00055 0.00062 0.00117 -0.07422 D40 -2.24237 0.00001 0.00041 0.00047 0.00087 -2.24149 D41 3.06223 0.00003 0.00043 0.00075 0.00117 3.06341 D42 0.89526 0.00001 0.00028 0.00059 0.00087 0.89614 D43 -2.46565 -0.00001 -0.00002 -0.00048 -0.00050 -2.46614 D44 -0.19491 -0.00002 0.00026 -0.00065 -0.00040 -0.19530 D45 0.68025 -0.00001 0.00012 -0.00061 -0.00050 0.67975 D46 2.95099 -0.00001 0.00039 -0.00079 -0.00040 2.95059 Item Value Threshold Converged? Maximum Force 0.000383 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.018521 0.010000 NO RMS Displacement 0.004445 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462373 0.000000 3 C 2.455370 1.543424 0.000000 4 C 3.820250 2.594411 1.526170 0.000000 5 C 2.405934 1.526364 2.586607 3.340074 0.000000 6 O 4.763882 3.775862 2.362116 1.422597 4.608200 7 N 6.027776 4.897758 3.645140 2.316340 5.588860 8 C 6.972227 5.967974 4.581236 3.450829 6.703235 9 N 8.260324 7.196621 5.884993 4.629138 7.889204 10 N 7.063646 6.270042 4.757725 4.003598 7.062465 11 O 2.707467 2.427667 3.655293 4.543553 1.212109 12 O 3.607222 2.405496 2.860519 3.029832 1.352285 13 H 1.017848 2.039105 3.325967 4.604421 2.426116 14 H 1.016960 2.044877 2.809885 4.063665 3.269313 15 H 2.157495 1.109469 2.159067 2.667162 2.095289 16 H 2.513301 2.134501 1.097007 2.132198 3.468126 17 H 2.819026 2.173080 1.095310 2.169433 2.746409 18 H 4.022255 2.798185 2.175278 1.101005 3.680927 19 H 4.328511 2.960723 2.187760 1.094459 3.186128 20 H 8.356331 7.188395 6.016075 4.619139 7.804778 21 H 8.953652 7.888085 6.530968 5.318147 8.477997 22 H 7.768759 7.064958 5.558406 4.855581 7.956859 23 H 6.220884 5.548106 4.010579 3.532698 6.398458 24 H 4.265774 3.228647 3.795631 3.971939 1.873935 6 7 8 9 10 6 O 0.000000 7 N 1.431505 0.000000 8 C 2.219707 1.291841 0.000000 9 N 3.539679 2.315947 1.398457 0.000000 10 N 2.595588 2.386860 1.384040 2.346925 0.000000 11 O 5.785887 6.797631 7.897325 9.095168 8.201275 12 O 4.272254 5.003585 6.135564 7.220775 6.628477 13 H 5.664887 6.877628 7.879851 9.147677 8.022770 14 H 4.892741 6.127826 7.029289 8.279352 7.119197 15 H 3.953968 4.858636 6.021121 7.127441 6.524393 16 H 2.501562 3.847613 4.613528 5.925735 4.628475 17 H 2.662208 3.987632 4.759238 6.118037 4.712029 18 H 2.069922 2.552694 3.763827 4.753202 4.529643 19 H 2.070906 2.559104 3.724380 4.787886 4.389873 20 H 3.783955 2.384517 1.995666 1.015375 3.214003 21 H 4.190534 3.046759 2.017487 1.016974 2.569179 22 H 3.437443 3.161351 2.019614 2.516133 1.013258 23 H 2.152110 2.535362 1.997636 3.220221 1.013320 24 H 5.169310 5.827476 6.937117 7.976145 7.430879 11 12 13 14 15 11 O 0.000000 12 O 2.246516 0.000000 13 H 2.265429 3.765072 0.000000 14 H 3.620392 4.401874 1.647285 0.000000 15 H 2.949077 2.748502 2.555092 2.353768 0.000000 16 H 4.416100 3.926187 3.513081 2.498634 2.603154 17 H 3.692105 2.918924 3.622910 3.378388 3.054031 18 H 4.848938 3.469906 4.745627 4.072907 2.419007 19 H 4.378209 2.447797 4.967749 4.759299 3.060583 20 H 9.012071 7.059480 9.186157 8.386270 6.991802 21 H 9.667874 7.730087 9.838901 9.039681 7.904958 22 H 9.090755 7.586061 8.754248 7.726410 7.281498 23 H 7.495300 6.108794 7.193688 6.283627 5.910060 24 H 2.270418 0.976348 4.235664 5.128303 3.562604 16 17 18 19 20 16 H 0.000000 17 H 1.755031 0.000000 18 H 2.531817 3.084747 0.000000 19 H 3.061317 2.509711 1.775454 0.000000 20 H 6.159799 6.355109 4.581813 4.663253 0.000000 21 H 6.624721 6.621935 5.574435 5.357157 1.671860 22 H 5.280600 5.558145 5.270279 5.328976 3.490110 23 H 3.802716 3.896782 4.173116 4.045822 3.979763 24 H 4.856048 3.725299 4.401775 3.281208 7.780307 21 22 23 24 21 H 0.000000 22 H 2.667128 0.000000 23 H 3.542547 1.692458 0.000000 24 H 8.423517 8.409801 6.936378 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.154513 1.743476 -0.225565 2 6 0 -2.347093 0.545756 -0.453768 3 6 0 -0.932718 0.759172 0.126019 4 6 0 0.146927 -0.168376 -0.424634 5 6 0 -3.111948 -0.634131 0.140074 6 8 0 1.390656 0.341694 0.040930 7 7 0 2.441167 -0.483921 -0.472873 8 6 0 3.568031 -0.089249 0.020343 9 7 0 4.752272 -0.632909 -0.487290 10 7 0 3.737173 0.839510 1.032452 11 8 0 -4.302747 -0.635929 0.366357 12 8 0 -2.337033 -1.723284 0.344835 13 1 0 -4.139268 1.511364 -0.336902 14 1 0 -2.917908 2.454998 -0.912560 15 1 0 -2.238675 0.286778 -1.527126 16 1 0 -0.643804 1.788305 -0.120636 17 1 0 -0.969159 0.702500 1.219255 18 1 0 0.137244 -0.167750 -1.525596 19 1 0 0.015099 -1.201073 -0.086998 20 1 0 4.548090 -1.355759 -1.170506 21 1 0 5.357804 -0.992511 0.246367 22 1 0 4.527807 1.457975 0.894284 23 1 0 2.876498 1.331215 1.242886 24 1 0 -2.932610 -2.418010 0.685276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5050197 0.3049578 0.2849317 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.4143685011 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) SCF Done: E(RB+HF-LYP) = -642.379143500 A.U. after 9 cycles Convg = 0.5721D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000151729 RMS 0.000040211 Step number 22 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.26D-02 DXMaxT set to 5.08D-01 Eigenvalues --- 0.00124 0.00202 0.00431 0.00742 0.01394 Eigenvalues --- 0.01563 0.02928 0.03267 0.03438 0.03573 Eigenvalues --- 0.03809 0.03935 0.04294 0.04451 0.04726 Eigenvalues --- 0.04846 0.04932 0.05377 0.05523 0.05693 Eigenvalues --- 0.05854 0.07076 0.08782 0.11398 0.12613 Eigenvalues --- 0.13690 0.15911 0.15954 0.16037 0.16079 Eigenvalues --- 0.16111 0.16498 0.17008 0.18619 0.19595 Eigenvalues --- 0.21511 0.22245 0.24380 0.24552 0.25519 Eigenvalues --- 0.26130 0.27206 0.27792 0.31222 0.32806 Eigenvalues --- 0.34069 0.34310 0.34367 0.34406 0.35372 Eigenvalues --- 0.36093 0.39825 0.42908 0.43901 0.44005 Eigenvalues --- 0.54088 0.60664 0.61029 0.61057 0.62358 Eigenvalues --- 0.68535 0.73726 0.75056 0.78444 0.82980 Eigenvalues --- 0.975711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.006 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.90689 -0.78724 -0.07065 -0.13731 0.18302 DIIS coeff's: -0.08932 -0.00575 0.06417 -0.11692 0.01887 DIIS coeff's: 0.02525 0.04270 -0.03763 0.00726 -0.00333 Cosine: 0.852 > 0.500 Length: 1.914 GDIIS step was calculated using 15 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01326777 RMS(Int)= 0.00007538 Iteration 2 RMS(Cart)= 0.00010559 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76348 -0.00003 -0.00059 0.00007 -0.00052 2.76296 R2 1.92345 0.00001 -0.00002 0.00000 -0.00002 1.92344 R3 1.92178 -0.00000 -0.00009 -0.00001 -0.00011 1.92167 R4 2.91665 0.00003 0.00051 -0.00006 0.00044 2.91709 R5 2.88441 -0.00011 -0.00021 -0.00025 -0.00047 2.88394 R6 2.09659 0.00004 0.00012 -0.00002 0.00011 2.09670 R7 2.88404 0.00001 -0.00005 0.00002 -0.00003 2.88401 R8 2.07304 0.00000 -0.00003 0.00000 -0.00003 2.07301 R9 2.06984 -0.00000 0.00007 -0.00001 0.00007 2.06990 R10 2.68832 0.00013 0.00086 0.00012 0.00098 2.68930 R11 2.08060 0.00001 -0.00002 0.00005 0.00003 2.08063 R12 2.06823 -0.00005 -0.00025 -0.00009 -0.00034 2.06788 R13 2.29055 -0.00001 0.00002 -0.00010 -0.00007 2.29048 R14 2.55545 0.00012 0.00045 0.00005 0.00051 2.55595 R15 2.70515 0.00001 -0.00014 -0.00004 -0.00017 2.70498 R16 2.44122 -0.00002 -0.00007 -0.00006 -0.00013 2.44110 R17 2.64270 -0.00000 0.00008 0.00007 0.00015 2.64285 R18 2.61546 -0.00006 0.00017 -0.00005 0.00012 2.61557 R19 1.91878 -0.00003 0.00005 -0.00003 0.00002 1.91881 R20 1.92180 0.00001 0.00012 -0.00002 0.00010 1.92191 R21 1.91478 -0.00002 -0.00009 0.00001 -0.00008 1.91470 R22 1.91490 -0.00004 -0.00009 -0.00001 -0.00010 1.91480 R23 1.84503 -0.00015 0.00000 -0.00011 -0.00010 1.84493 A1 1.90746 -0.00001 0.00051 -0.00002 0.00048 1.90794 A2 1.91682 0.00003 0.00052 0.00027 0.00078 1.91760 A3 1.88678 -0.00001 0.00062 -0.00013 0.00048 1.88726 A4 1.91144 -0.00005 -0.00042 0.00011 -0.00031 1.91113 A5 1.87101 -0.00001 0.00113 0.00025 0.00137 1.87238 A6 1.97807 0.00001 0.00054 -0.00013 0.00040 1.97847 A7 2.00417 0.00010 -0.00072 0.00005 -0.00067 2.00350 A8 1.88194 -0.00000 -0.00015 -0.00020 -0.00035 1.88159 A9 1.81824 -0.00003 -0.00034 -0.00008 -0.00043 1.81780 A10 2.01385 0.00013 0.00128 0.00026 0.00153 2.01538 A11 1.86147 -0.00004 -0.00085 -0.00009 -0.00095 1.86053 A12 1.91484 -0.00004 0.00012 -0.00035 -0.00023 1.91461 A13 1.87834 -0.00005 -0.00034 -0.00004 -0.00038 1.87796 A14 1.93073 -0.00003 0.00014 0.00011 0.00024 1.93098 A15 1.85638 0.00002 -0.00052 0.00010 -0.00042 1.85596 A16 1.85718 -0.00003 -0.00054 -0.00002 -0.00056 1.85662 A17 1.93288 0.00000 -0.00000 0.00020 0.00019 1.93308 A18 1.95730 0.00003 0.00079 -0.00002 0.00077 1.95807 A19 1.91212 0.00000 -0.00012 0.00009 -0.00003 1.91209 A20 1.92054 -0.00000 -0.00023 -0.00024 -0.00047 1.92008 A21 1.88384 -0.00000 0.00008 -0.00001 0.00007 1.88391 A22 2.17252 0.00005 0.00156 -0.00003 0.00151 2.17403 A23 1.97616 0.00002 -0.00148 0.00007 -0.00144 1.97472 A24 2.13353 -0.00007 -0.00012 -0.00003 -0.00017 2.13337 A25 1.89371 -0.00003 -0.00008 -0.00006 -0.00014 1.89357 A26 1.90381 -0.00006 0.00027 -0.00015 0.00012 1.90393 A27 2.07295 0.00001 0.00008 0.00005 0.00013 2.07308 A28 2.20286 0.00001 0.00013 -0.00006 0.00006 2.20292 A29 2.00737 -0.00002 -0.00021 0.00001 -0.00019 2.00717 A30 1.92914 -0.00002 -0.00006 -0.00008 -0.00013 1.92901 A31 1.96039 0.00000 -0.00009 0.00006 -0.00003 1.96036 A32 1.93202 0.00000 0.00008 -0.00015 -0.00007 1.93196 A33 1.98803 -0.00001 -0.00044 0.00004 -0.00039 1.98764 A34 1.95377 0.00000 0.00003 0.00001 0.00005 1.95383 A35 1.97674 -0.00001 0.00013 -0.00002 0.00012 1.97686 A36 1.85078 0.00000 -0.00010 0.00018 0.00009 1.85087 D1 -2.83766 -0.00004 0.00971 -0.00048 0.00923 -2.82843 D2 -0.65287 0.00004 0.00929 -0.00019 0.00910 -0.64377 D3 1.34342 -0.00000 0.00983 -0.00021 0.00963 1.35305 D4 1.37845 -0.00004 0.00837 -0.00047 0.00789 1.38635 D5 -2.71995 0.00004 0.00795 -0.00018 0.00776 -2.71219 D6 -0.72365 -0.00000 0.00849 -0.00020 0.00829 -0.71536 D7 -2.79687 0.00004 0.00222 -0.00041 0.00181 -2.79505 D8 -0.71203 0.00002 0.00196 -0.00037 0.00159 -0.71044 D9 1.29171 0.00001 0.00095 -0.00047 0.00048 1.29218 D10 1.38065 0.00003 0.00157 -0.00085 0.00073 1.38138 D11 -2.81770 0.00001 0.00131 -0.00081 0.00051 -2.81720 D12 -0.81396 -0.00000 0.00030 -0.00091 -0.00061 -0.81457 D13 -0.63717 0.00002 0.00253 -0.00064 0.00189 -0.63528 D14 1.44766 0.00000 0.00227 -0.00060 0.00167 1.44933 D15 -2.83179 -0.00002 0.00125 -0.00070 0.00056 -2.83123 D16 0.35735 0.00002 -0.01814 -0.00045 -0.01859 0.33876 D17 -2.83080 -0.00003 -0.02055 -0.00027 -0.02082 -2.85162 D18 2.48511 0.00000 -0.01831 -0.00010 -0.01841 2.46669 D19 -0.70304 -0.00005 -0.02072 0.00008 -0.02064 -0.72369 D20 -1.74385 0.00003 -0.01910 -0.00038 -0.01948 -1.76333 D21 1.35119 -0.00003 -0.02151 -0.00020 -0.02171 1.32947 D22 2.96115 -0.00002 -0.00588 -0.00075 -0.00662 2.95453 D23 0.88435 -0.00001 -0.00541 -0.00095 -0.00636 0.87799 D24 -1.22128 -0.00002 -0.00605 -0.00106 -0.00711 -1.22838 D25 0.88563 -0.00001 -0.00534 -0.00076 -0.00610 0.87953 D26 -1.19117 -0.00000 -0.00488 -0.00096 -0.00584 -1.19701 D27 2.98639 -0.00002 -0.00552 -0.00107 -0.00659 2.97980 D28 -1.13560 0.00000 -0.00459 -0.00092 -0.00551 -1.14111 D29 3.07078 0.00002 -0.00413 -0.00112 -0.00525 3.06554 D30 0.96516 0.00000 -0.00477 -0.00123 -0.00600 0.95916 D31 -3.12255 -0.00004 -0.00336 -0.00302 -0.00638 -3.12893 D32 -1.03221 -0.00005 -0.00374 -0.00275 -0.00649 -1.03870 D33 1.03632 -0.00005 -0.00385 -0.00286 -0.00671 1.02962 D34 -3.09947 0.00006 0.00142 0.00041 0.00183 -3.09764 D35 -0.00326 0.00001 -0.00086 0.00058 -0.00029 -0.00354 D36 -3.06191 -0.00008 -0.00459 -0.00247 -0.00705 -3.06896 D37 -2.98771 -0.00002 -0.00079 -0.00046 -0.00125 -2.98895 D38 0.15834 -0.00002 -0.00060 -0.00043 -0.00104 0.15730 D39 -0.07422 0.00001 0.00085 0.00044 0.00129 -0.07293 D40 -2.24149 0.00002 0.00083 0.00066 0.00149 -2.24000 D41 3.06341 0.00001 0.00068 0.00042 0.00110 3.06451 D42 0.89614 0.00002 0.00067 0.00063 0.00130 0.89744 D43 -2.46614 -0.00000 -0.00064 -0.00049 -0.00112 -2.46727 D44 -0.19530 -0.00002 -0.00077 -0.00048 -0.00126 -0.19656 D45 0.67975 0.00000 -0.00046 -0.00046 -0.00092 0.67884 D46 2.95059 -0.00001 -0.00059 -0.00046 -0.00105 2.94954 Item Value Threshold Converged? Maximum Force 0.000152 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.050315 0.010000 NO RMS Displacement 0.013276 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462096 0.000000 3 C 2.455073 1.543659 0.000000 4 C 3.820433 2.595851 1.526153 0.000000 5 C 2.406726 1.526118 2.586043 3.341319 0.000000 6 O 4.761708 3.776294 2.362018 1.423114 4.610902 7 N 6.027263 4.899244 3.645021 2.316569 5.590731 8 C 6.969518 5.968655 4.581101 3.451419 6.707363 9 N 8.258626 7.197598 5.885074 4.629371 7.892203 10 N 7.058191 6.270028 4.757640 4.005060 7.069902 11 O 2.707183 2.428359 3.651023 4.543952 1.212071 12 O 3.610226 2.404370 2.866287 3.031905 1.352553 13 H 1.017839 2.039183 3.324807 4.605426 2.424666 14 H 1.016903 2.045126 2.813884 4.066569 3.268754 15 H 2.157572 1.109524 2.159047 2.668231 2.094776 16 H 2.511479 2.133975 1.096990 2.131885 3.467097 17 H 2.818807 2.173143 1.095345 2.169620 2.745739 18 H 4.021632 2.797687 2.175414 1.101019 3.678658 19 H 4.332314 2.966111 2.188150 1.094277 3.192155 20 H 8.356300 7.189867 6.016029 4.618864 7.805775 21 H 8.951313 7.889719 6.530349 5.319124 8.483329 22 H 7.763012 7.064109 5.559247 4.856395 7.963385 23 H 6.214390 5.547663 4.010838 3.534565 6.406893 24 H 4.268882 3.227798 3.799409 3.973236 1.874187 6 7 8 9 10 6 O 0.000000 7 N 1.431413 0.000000 8 C 2.219673 1.291773 0.000000 9 N 3.539834 2.316049 1.398537 0.000000 10 N 2.595651 2.386893 1.384101 2.346900 0.000000 11 O 5.785189 6.798008 7.898400 9.096362 8.203142 12 O 4.282370 5.007780 6.147307 7.227897 6.650983 13 H 5.663398 6.878332 7.878330 9.147405 8.018201 14 H 4.893196 6.130620 7.028470 8.280116 7.113626 15 H 3.953131 4.860354 6.020438 7.127578 6.521314 16 H 2.498147 3.846869 4.609722 5.923950 4.620092 17 H 2.664760 3.987380 4.761786 6.119618 4.718383 18 H 2.070358 2.556005 3.764569 4.754689 4.528384 19 H 2.070885 2.555738 3.724425 4.785875 4.394427 20 H 3.783959 2.384534 1.995660 1.015388 3.214005 21 H 4.190188 3.046455 2.017582 1.017029 2.569563 22 H 3.438133 3.161339 2.019388 2.515401 1.013216 23 H 2.152478 2.535570 1.997685 3.220140 1.013269 24 H 5.178423 5.830928 6.948962 7.983290 7.454523 11 12 13 14 15 11 O 0.000000 12 O 2.246617 0.000000 13 H 2.264223 3.763916 0.000000 14 H 3.620089 4.401397 1.647518 0.000000 15 H 2.956351 2.736589 2.559133 2.352308 0.000000 16 H 4.411592 3.930727 3.511547 2.503000 2.603077 17 H 3.682408 2.933656 3.619106 3.383128 3.053909 18 H 4.850078 3.459554 4.747121 4.074692 2.417832 19 H 4.383098 2.454943 4.972359 4.764879 3.066643 20 H 9.012972 7.059346 9.187808 8.389773 6.993767 21 H 9.670191 7.743164 9.838031 9.039358 7.906507 22 H 9.092086 7.606705 8.749201 7.720081 7.276069 23 H 7.497218 6.134719 7.187902 6.276099 5.905579 24 H 2.270566 0.976293 4.234519 5.127806 3.553520 16 17 18 19 20 16 H 0.000000 17 H 1.754768 0.000000 18 H 2.533946 3.084869 0.000000 19 H 3.060922 2.508467 1.775364 0.000000 20 H 6.160258 6.354451 4.584782 4.658511 0.000000 21 H 6.620468 6.622392 5.577100 5.357294 1.671878 22 H 5.273870 5.567014 5.267084 5.332283 3.489324 23 H 3.792149 3.906033 4.170574 4.052397 3.979713 24 H 4.859244 3.735984 4.392488 3.286808 7.779500 21 22 23 24 21 H 0.000000 22 H 2.666993 0.000000 23 H 3.542918 1.692446 0.000000 24 H 8.437210 8.431871 6.963414 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.149326 1.746072 -0.234834 2 6 0 -2.346376 0.544297 -0.455583 3 6 0 -0.932017 0.755624 0.125633 4 6 0 0.147270 -0.175994 -0.418767 5 6 0 -3.115043 -0.630642 0.142501 6 8 0 1.391511 0.339460 0.041044 7 7 0 2.441465 -0.494523 -0.459967 8 6 0 3.569335 -0.089100 0.021924 9 7 0 4.752741 -0.642072 -0.477755 10 7 0 3.740661 0.860073 1.014624 11 8 0 -4.302604 -0.623465 0.384912 12 8 0 -2.347374 -1.728549 0.328742 13 1 0 -4.135404 1.515781 -0.337846 14 1 0 -2.914722 2.450895 -0.929296 15 1 0 -2.236660 0.279291 -1.527394 16 1 0 -0.640527 1.783075 -0.124895 17 1 0 -0.970713 0.704233 1.219087 18 1 0 0.136224 -0.184682 -1.519697 19 1 0 0.017515 -1.205813 -0.072245 20 1 0 4.547214 -1.378029 -1.146441 21 1 0 5.359947 -0.987426 0.261420 22 1 0 4.531055 1.475342 0.861891 23 1 0 2.880543 1.356092 1.216801 24 1 0 -2.944546 -2.420282 0.672310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5037645 0.3049136 0.2845859 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.3009569709 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.379143666 A.U. after 11 cycles Convg = 0.7395D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000159545 RMS 0.000042293 Step number 23 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.12D-01 RLast= 5.84D-02 DXMaxT set to 5.08D-01 Eigenvalues --- 0.00113 0.00203 0.00436 0.00738 0.01205 Eigenvalues --- 0.01569 0.02932 0.03267 0.03423 0.03519 Eigenvalues --- 0.03773 0.03835 0.04287 0.04495 0.04732 Eigenvalues --- 0.04842 0.04961 0.05385 0.05504 0.05686 Eigenvalues --- 0.05927 0.07073 0.08795 0.11446 0.12634 Eigenvalues --- 0.13698 0.15939 0.15988 0.16025 0.16064 Eigenvalues --- 0.16133 0.16499 0.17043 0.18558 0.19576 Eigenvalues --- 0.21347 0.22224 0.24431 0.24544 0.25561 Eigenvalues --- 0.25999 0.27131 0.27811 0.31347 0.32810 Eigenvalues --- 0.33974 0.34304 0.34369 0.34410 0.34991 Eigenvalues --- 0.35577 0.41185 0.43253 0.43905 0.44008 Eigenvalues --- 0.54174 0.60818 0.61001 0.61058 0.62392 Eigenvalues --- 0.68884 0.73918 0.74972 0.78428 0.81715 Eigenvalues --- 0.976221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.087 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47799 -0.53869 0.07702 -0.12599 0.18180 DIIS coeff's: -0.11729 0.04723 -0.00254 0.00985 -0.04448 DIIS coeff's: 0.01559 0.01942 -0.00284 0.00017 0.00512 DIIS coeff's: -0.00236 Cosine: 0.816 > 0.500 Length: 1.932 GDIIS step was calculated using 16 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00556555 RMS(Int)= 0.00001423 Iteration 2 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76296 0.00002 0.00036 -0.00005 0.00030 2.76326 R2 1.92344 -0.00001 0.00006 -0.00002 0.00003 1.92347 R3 1.92167 -0.00001 0.00004 -0.00001 0.00004 1.92170 R4 2.91709 0.00000 -0.00040 0.00013 -0.00027 2.91682 R5 2.88394 -0.00016 -0.00006 -0.00008 -0.00015 2.88380 R6 2.09670 -0.00003 -0.00017 0.00006 -0.00011 2.09659 R7 2.88401 -0.00003 -0.00000 -0.00005 -0.00006 2.88395 R8 2.07301 -0.00000 0.00005 0.00000 0.00006 2.07307 R9 2.06990 -0.00000 -0.00004 -0.00000 -0.00005 2.06986 R10 2.68930 -0.00013 0.00006 -0.00006 0.00000 2.68930 R11 2.08063 0.00000 0.00001 0.00003 0.00004 2.08066 R12 2.06788 0.00005 0.00001 0.00001 0.00002 2.06790 R13 2.29048 -0.00001 0.00003 -0.00002 0.00002 2.29050 R14 2.55595 0.00005 -0.00024 0.00012 -0.00013 2.55583 R15 2.70498 0.00002 0.00019 -0.00002 0.00016 2.70514 R16 2.44110 0.00001 -0.00005 0.00008 0.00003 2.44113 R17 2.64285 -0.00002 0.00007 0.00001 0.00009 2.64294 R18 2.61557 -0.00009 -0.00009 -0.00006 -0.00014 2.61543 R19 1.91881 -0.00004 -0.00002 -0.00001 -0.00003 1.91878 R20 1.92191 -0.00003 0.00002 -0.00002 -0.00000 1.92190 R21 1.91470 0.00002 -0.00004 0.00004 -0.00001 1.91470 R22 1.91480 0.00001 -0.00005 0.00003 -0.00002 1.91478 R23 1.84493 -0.00013 -0.00006 -0.00008 -0.00014 1.84479 A1 1.90794 0.00004 -0.00028 0.00010 -0.00017 1.90776 A2 1.91760 -0.00002 -0.00009 -0.00023 -0.00031 1.91729 A3 1.88726 -0.00000 -0.00040 0.00008 -0.00032 1.88694 A4 1.91113 0.00004 0.00010 -0.00010 0.00000 1.91113 A5 1.87238 0.00005 -0.00049 -0.00010 -0.00058 1.87180 A6 1.97847 -0.00002 -0.00016 -0.00007 -0.00023 1.97824 A7 2.00350 -0.00012 0.00021 0.00004 0.00025 2.00375 A8 1.88159 0.00002 0.00022 0.00005 0.00027 1.88186 A9 1.81780 0.00003 0.00010 0.00019 0.00029 1.81810 A10 2.01538 -0.00014 -0.00024 -0.00010 -0.00034 2.01504 A11 1.86053 0.00004 0.00024 -0.00003 0.00020 1.86073 A12 1.91461 0.00005 -0.00019 0.00018 -0.00001 1.91460 A13 1.87796 0.00006 0.00008 0.00000 0.00008 1.87804 A14 1.93098 0.00002 0.00002 -0.00007 -0.00005 1.93092 A15 1.85596 -0.00002 0.00014 0.00003 0.00017 1.85613 A16 1.85662 0.00002 0.00000 0.00002 0.00003 1.85665 A17 1.93308 0.00000 0.00015 -0.00008 0.00007 1.93314 A18 1.95807 -0.00003 -0.00007 -0.00001 -0.00008 1.95799 A19 1.91209 0.00001 0.00011 0.00004 0.00015 1.91224 A20 1.92008 0.00000 -0.00017 0.00004 -0.00013 1.91994 A21 1.88391 -0.00000 -0.00002 -0.00001 -0.00003 1.88388 A22 2.17403 0.00003 -0.00038 -0.00011 -0.00049 2.17354 A23 1.97472 -0.00008 0.00027 0.00016 0.00043 1.97516 A24 2.13337 0.00005 0.00017 -0.00005 0.00012 2.13348 A25 1.89357 -0.00000 -0.00009 0.00010 0.00001 1.89358 A26 1.90393 -0.00010 -0.00017 0.00005 -0.00012 1.90382 A27 2.07308 0.00000 -0.00004 0.00007 0.00003 2.07311 A28 2.20292 -0.00002 0.00005 -0.00008 -0.00003 2.20289 A29 2.00717 0.00001 -0.00001 0.00001 -0.00000 2.00717 A30 1.92901 -0.00001 -0.00010 -0.00001 -0.00011 1.92890 A31 1.96036 -0.00000 -0.00009 0.00008 -0.00000 1.96036 A32 1.93196 -0.00001 -0.00009 -0.00012 -0.00020 1.93176 A33 1.98764 0.00001 -0.00004 0.00009 0.00007 1.98771 A34 1.95383 0.00001 0.00019 -0.00003 0.00018 1.95401 A35 1.97686 -0.00002 0.00012 -0.00007 0.00009 1.97694 A36 1.85087 -0.00000 0.00022 -0.00023 -0.00001 1.85085 D1 -2.82843 0.00004 -0.00328 -0.00005 -0.00332 -2.83175 D2 -0.64377 -0.00005 -0.00327 -0.00012 -0.00339 -0.64716 D3 1.35305 -0.00000 -0.00352 0.00001 -0.00352 1.34954 D4 1.38635 0.00004 -0.00257 -0.00007 -0.00264 1.38371 D5 -2.71219 -0.00006 -0.00256 -0.00014 -0.00271 -2.71489 D6 -0.71536 -0.00000 -0.00282 -0.00002 -0.00283 -0.71819 D7 -2.79505 -0.00004 -0.00359 -0.00047 -0.00406 -2.79911 D8 -0.71044 -0.00002 -0.00347 -0.00054 -0.00402 -0.71446 D9 1.29218 0.00000 -0.00327 -0.00044 -0.00371 1.28847 D10 1.38138 -0.00005 -0.00318 -0.00030 -0.00347 1.37790 D11 -2.81720 -0.00003 -0.00306 -0.00037 -0.00343 -2.82063 D12 -0.81457 -0.00001 -0.00286 -0.00027 -0.00313 -0.81770 D13 -0.63528 -0.00003 -0.00358 -0.00059 -0.00417 -0.63945 D14 1.44933 -0.00000 -0.00347 -0.00066 -0.00413 1.44520 D15 -2.83123 0.00002 -0.00326 -0.00056 -0.00382 -2.83505 D16 0.33876 -0.00001 0.00951 -0.00001 0.00950 0.34826 D17 -2.85162 0.00005 0.01097 -0.00013 0.01084 -2.84078 D18 2.46669 -0.00000 0.00941 -0.00018 0.00924 2.47593 D19 -0.72369 0.00006 0.01087 -0.00030 0.01058 -0.71311 D20 -1.76333 -0.00003 0.00986 0.00003 0.00989 -1.75344 D21 1.32947 0.00003 0.01132 -0.00009 0.01123 1.34071 D22 2.95453 0.00003 0.00067 0.00012 0.00079 2.95531 D23 0.87799 0.00000 0.00046 0.00010 0.00055 0.87855 D24 -1.22838 0.00002 0.00042 0.00018 0.00060 -1.22778 D25 0.87953 0.00002 0.00047 0.00021 0.00068 0.88021 D26 -1.19701 -0.00000 0.00025 0.00020 0.00045 -1.19656 D27 2.97980 0.00002 0.00022 0.00028 0.00050 2.98030 D28 -1.14111 -0.00000 0.00024 0.00022 0.00046 -1.14065 D29 3.06554 -0.00002 0.00003 0.00020 0.00023 3.06577 D30 0.95916 -0.00000 -0.00001 0.00028 0.00028 0.95944 D31 -3.12893 -0.00005 -0.00258 -0.00169 -0.00427 -3.13320 D32 -1.03870 -0.00003 -0.00234 -0.00175 -0.00409 -1.04279 D33 1.02962 -0.00002 -0.00240 -0.00172 -0.00412 1.02550 D34 -3.09764 -0.00003 -0.00131 0.00036 -0.00096 -3.09860 D35 -0.00354 0.00003 0.00009 0.00024 0.00033 -0.00321 D36 -3.06896 -0.00007 -0.00078 -0.00223 -0.00301 -3.07197 D37 -2.98895 0.00000 -0.00007 -0.00031 -0.00037 -2.98933 D38 0.15730 0.00000 -0.00006 -0.00030 -0.00036 0.15694 D39 -0.07293 -0.00000 0.00012 0.00024 0.00036 -0.07257 D40 -2.24000 0.00002 0.00034 0.00036 0.00071 -2.23930 D41 3.06451 -0.00000 0.00012 0.00023 0.00035 3.06486 D42 0.89744 0.00002 0.00034 0.00035 0.00070 0.89813 D43 -2.46727 0.00000 -0.00102 -0.00008 -0.00109 -2.46835 D44 -0.19656 -0.00001 -0.00062 -0.00011 -0.00074 -0.19730 D45 0.67884 0.00000 -0.00102 -0.00007 -0.00108 0.67776 D46 2.94954 -0.00001 -0.00062 -0.00010 -0.00073 2.94881 Item Value Threshold Converged? Maximum Force 0.000160 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.019155 0.010000 NO RMS Displacement 0.005563 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462256 0.000000 3 C 2.455084 1.543515 0.000000 4 C 3.820957 2.595427 1.526123 0.000000 5 C 2.406275 1.526039 2.586065 3.339097 0.000000 6 O 4.762628 3.776069 2.362020 1.423115 4.609297 7 N 6.029108 4.899309 3.645121 2.316648 5.587260 8 C 6.970812 5.968509 4.581055 3.451538 6.704966 9 N 8.260798 7.197722 5.885241 4.629451 7.888859 10 N 7.057980 6.269412 4.757228 4.005222 7.069464 11 O 2.707559 2.427986 3.653030 4.542274 1.212079 12 O 3.608563 2.404591 2.862674 3.027528 1.352486 13 H 1.017856 2.039219 3.325159 4.605368 2.425084 14 H 1.016922 2.045069 2.812422 4.067267 3.268762 15 H 2.157507 1.109466 2.159084 2.669289 2.094898 16 H 2.513152 2.134025 1.097019 2.131941 3.467654 17 H 2.816973 2.172994 1.095320 2.169536 2.747015 18 H 4.023502 2.797483 2.175451 1.101039 3.675882 19 H 4.331527 2.965324 2.188076 1.094286 3.188921 20 H 8.359055 7.190121 6.016218 4.618812 7.801125 21 H 8.952095 7.889456 6.529952 5.319495 8.480169 22 H 7.764321 7.064148 5.559726 4.856578 7.963495 23 H 6.213699 5.547049 4.010568 3.534884 6.407865 24 H 4.267240 3.227854 3.796734 3.968878 1.874067 6 7 8 9 10 6 O 0.000000 7 N 1.431500 0.000000 8 C 2.219663 1.291788 0.000000 9 N 3.539935 2.316124 1.398584 0.000000 10 N 2.595439 2.386820 1.384025 2.346874 0.000000 11 O 5.785329 6.795163 7.897466 9.093763 8.205650 12 O 4.276454 5.000215 6.140383 7.220225 6.645548 13 H 5.664001 6.879264 7.879106 9.148666 8.018298 14 H 4.893596 6.133705 7.029919 8.283453 7.111458 15 H 3.953733 4.862620 6.021665 7.129580 6.520858 16 H 2.498538 3.848491 4.610386 5.925480 4.618811 17 H 2.664487 3.985923 4.760956 6.118477 4.718562 18 H 2.070479 2.558147 3.765392 4.756122 4.527724 19 H 2.070799 2.553763 3.724049 4.784566 4.396017 20 H 3.783999 2.384501 1.995617 1.015374 3.213915 21 H 4.190074 3.046324 2.017619 1.017027 2.569801 22 H 3.438473 3.161520 2.019362 2.515099 1.013213 23 H 2.152433 2.535696 1.997725 3.220141 1.013256 24 H 5.172796 5.822392 6.941558 7.974313 7.449821 11 12 13 14 15 11 O 0.000000 12 O 2.246636 0.000000 13 H 2.264620 3.764263 0.000000 14 H 3.620046 4.401390 1.647353 0.000000 15 H 2.952679 2.742406 2.557630 2.352721 0.000000 16 H 4.414468 3.927691 3.513012 2.501866 2.601556 17 H 3.687727 2.928124 3.619027 3.379242 3.054291 18 H 4.846083 3.457740 4.747485 4.077707 2.418790 19 H 4.380050 2.449304 4.971216 4.764836 3.068532 20 H 9.008029 7.050879 9.189224 8.394933 6.996756 21 H 9.668124 7.735488 9.838315 9.040929 7.908649 22 H 9.095337 7.601550 8.750600 7.719246 7.275407 23 H 7.501757 6.130722 7.187937 6.272179 5.904241 24 H 2.270588 0.976219 4.234877 5.127785 3.557842 16 17 18 19 20 16 H 0.000000 17 H 1.754883 0.000000 18 H 2.533890 3.084855 0.000000 19 H 3.060969 2.508411 1.775367 0.000000 20 H 6.162517 6.352631 4.587139 4.655881 0.000000 21 H 6.620904 6.620457 5.579031 5.356984 1.671749 22 H 5.273832 5.568546 5.265914 5.333507 3.489026 23 H 3.789912 3.907517 4.169070 4.055085 3.979672 24 H 4.857055 3.732344 4.389619 3.281003 7.768855 21 22 23 24 21 H 0.000000 22 H 2.666818 0.000000 23 H 3.543206 1.692480 0.000000 24 H 8.428436 8.427374 6.960826 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.151822 1.745264 -0.228975 2 6 0 -2.346961 0.545490 -0.454659 3 6 0 -0.932368 0.757395 0.125395 4 6 0 0.146372 -0.174446 -0.419624 5 6 0 -3.113373 -0.632104 0.140891 6 8 0 1.390996 0.340537 0.039681 7 7 0 2.440137 -0.497062 -0.457232 8 6 0 3.568534 -0.089468 0.021625 9 7 0 4.751378 -0.646302 -0.475217 10 7 0 3.740947 0.865595 1.008364 11 8 0 -4.302456 -0.629832 0.375865 12 8 0 -2.341543 -1.725538 0.335570 13 1 0 -4.137434 1.514104 -0.334634 14 1 0 -2.917333 2.453471 -0.920052 15 1 0 -2.238454 0.284260 -1.527459 16 1 0 -0.641105 1.784804 -0.125697 17 1 0 -0.970221 0.706165 1.218861 18 1 0 0.134726 -0.183196 -1.520566 19 1 0 0.016506 -1.204226 -0.072999 20 1 0 4.544944 -1.385951 -1.139514 21 1 0 5.358400 -0.988118 0.265749 22 1 0 4.532254 1.478789 0.852070 23 1 0 2.881511 1.363980 1.207539 24 1 0 -2.937465 -2.419086 0.677432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5048557 0.3051116 0.2846460 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.3815292400 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) SCF Done: E(RB+HF-LYP) = -642.379144791 A.U. after 9 cycles Convg = 0.5956D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000117675 RMS 0.000024517 Step number 24 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.20D+00 RLast= 2.98D-02 DXMaxT set to 5.08D-01 Eigenvalues --- 0.00113 0.00190 0.00391 0.00686 0.00830 Eigenvalues --- 0.01570 0.02941 0.03267 0.03402 0.03438 Eigenvalues --- 0.03746 0.03805 0.04291 0.04431 0.04734 Eigenvalues --- 0.04873 0.04955 0.05435 0.05518 0.05692 Eigenvalues --- 0.05812 0.07071 0.08795 0.11470 0.12623 Eigenvalues --- 0.13700 0.15934 0.15964 0.16039 0.16067 Eigenvalues --- 0.16123 0.16500 0.17038 0.18575 0.19587 Eigenvalues --- 0.21795 0.22221 0.24415 0.24638 0.25393 Eigenvalues --- 0.25995 0.26950 0.27808 0.31518 0.33295 Eigenvalues --- 0.33484 0.34131 0.34318 0.34410 0.34550 Eigenvalues --- 0.35507 0.40331 0.43889 0.43998 0.46657 Eigenvalues --- 0.54414 0.60910 0.61036 0.61136 0.62528 Eigenvalues --- 0.69940 0.71872 0.75316 0.78304 0.80556 Eigenvalues --- 0.976381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.450 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.84040 -0.35226 -0.88808 0.28457 0.09767 DIIS coeff's: 0.06765 -0.06970 -0.02322 0.05129 -0.00960 DIIS coeff's: -0.01169 0.00968 0.00762 -0.01407 0.00972 Cosine: 0.846 > 0.500 Length: 1.543 GDIIS step was calculated using 15 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00719752 RMS(Int)= 0.00001835 Iteration 2 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76326 -0.00001 -0.00004 0.00007 0.00003 2.76330 R2 1.92347 -0.00001 -0.00001 -0.00001 -0.00002 1.92345 R3 1.92170 0.00000 -0.00003 0.00003 -0.00001 1.92170 R4 2.91682 0.00003 0.00006 0.00003 0.00009 2.91691 R5 2.88380 -0.00001 -0.00044 0.00014 -0.00030 2.88350 R6 2.09659 0.00002 -0.00000 0.00000 -0.00000 2.09659 R7 2.88395 0.00002 -0.00004 0.00005 0.00001 2.88396 R8 2.07307 0.00000 0.00002 -0.00000 0.00002 2.07309 R9 2.06986 -0.00000 -0.00002 0.00000 -0.00002 2.06983 R10 2.68930 -0.00012 0.00011 -0.00015 -0.00005 2.68925 R11 2.08066 0.00002 0.00007 0.00003 0.00010 2.08076 R12 2.06790 -0.00001 -0.00010 0.00001 -0.00009 2.06781 R13 2.29050 -0.00000 -0.00006 0.00007 0.00000 2.29050 R14 2.55583 0.00005 0.00008 0.00005 0.00013 2.55596 R15 2.70514 -0.00003 0.00003 -0.00009 -0.00005 2.70509 R16 2.44113 -0.00000 -0.00001 0.00003 0.00001 2.44114 R17 2.64294 -0.00003 0.00010 -0.00003 0.00007 2.64301 R18 2.61543 -0.00006 -0.00013 -0.00001 -0.00015 2.61528 R19 1.91878 -0.00002 -0.00005 0.00003 -0.00002 1.91876 R20 1.92190 -0.00002 -0.00001 -0.00000 -0.00001 1.92189 R21 1.91470 0.00001 0.00002 -0.00001 0.00002 1.91471 R22 1.91478 0.00002 -0.00001 0.00002 0.00001 1.91479 R23 1.84479 -0.00005 -0.00022 0.00005 -0.00017 1.84461 A1 1.90776 -0.00001 0.00004 0.00002 0.00006 1.90782 A2 1.91729 0.00000 0.00013 -0.00010 0.00004 1.91733 A3 1.88694 0.00000 -0.00005 0.00009 0.00004 1.88698 A4 1.91113 -0.00002 -0.00009 -0.00006 -0.00015 1.91099 A5 1.87180 -0.00002 0.00010 0.00011 0.00021 1.87201 A6 1.97824 0.00001 -0.00011 0.00011 0.00000 1.97824 A7 2.00375 0.00006 0.00011 -0.00010 0.00000 2.00376 A8 1.88186 -0.00002 -0.00009 -0.00003 -0.00012 1.88174 A9 1.81810 -0.00001 0.00008 -0.00002 0.00007 1.81816 A10 2.01504 0.00002 0.00027 -0.00011 0.00016 2.01520 A11 1.86073 -0.00001 -0.00019 0.00002 -0.00017 1.86056 A12 1.91460 -0.00001 -0.00016 0.00012 -0.00004 1.91456 A13 1.87804 -0.00001 -0.00006 0.00011 0.00005 1.87809 A14 1.93092 -0.00000 0.00007 -0.00009 -0.00002 1.93090 A15 1.85613 0.00000 0.00005 -0.00004 0.00001 1.85614 A16 1.85665 0.00000 -0.00010 0.00002 -0.00007 1.85658 A17 1.93314 -0.00001 0.00009 -0.00012 -0.00003 1.93312 A18 1.95799 -0.00000 0.00009 0.00002 0.00010 1.95809 A19 1.91224 0.00000 0.00014 0.00012 0.00027 1.91250 A20 1.91994 0.00000 -0.00019 -0.00002 -0.00021 1.91973 A21 1.88388 0.00000 -0.00003 -0.00002 -0.00005 1.88383 A22 2.17354 -0.00003 0.00001 0.00007 0.00008 2.17362 A23 1.97516 0.00008 0.00003 0.00001 0.00004 1.97520 A24 2.13348 -0.00006 -0.00005 -0.00008 -0.00013 2.13335 A25 1.89358 -0.00001 -0.00000 0.00005 0.00005 1.89362 A26 1.90382 -0.00008 -0.00020 0.00002 -0.00017 1.90364 A27 2.07311 -0.00001 0.00007 -0.00007 -0.00001 2.07311 A28 2.20289 -0.00001 -0.00005 -0.00001 -0.00006 2.20283 A29 2.00717 0.00002 -0.00002 0.00008 0.00007 2.00724 A30 1.92890 -0.00001 -0.00018 0.00008 -0.00010 1.92880 A31 1.96036 -0.00001 0.00001 -0.00006 -0.00005 1.96031 A32 1.93176 -0.00000 -0.00023 -0.00000 -0.00022 1.93153 A33 1.98771 0.00001 0.00002 -0.00007 -0.00005 1.98766 A34 1.95401 0.00000 0.00010 0.00002 0.00013 1.95413 A35 1.97694 -0.00001 -0.00003 0.00000 -0.00002 1.97692 A36 1.85085 0.00000 0.00004 -0.00002 0.00002 1.85087 D1 -2.83175 -0.00003 0.00050 -0.00033 0.00017 -2.83158 D2 -0.64716 0.00002 0.00064 -0.00042 0.00022 -0.64695 D3 1.34954 -0.00000 0.00076 -0.00033 0.00043 1.34997 D4 1.38371 -0.00003 0.00046 -0.00040 0.00006 1.38377 D5 -2.71489 0.00002 0.00060 -0.00049 0.00011 -2.71479 D6 -0.71819 -0.00000 0.00071 -0.00039 0.00032 -0.71787 D7 -2.79911 0.00002 -0.00105 0.00038 -0.00067 -2.79978 D8 -0.71446 0.00001 -0.00110 0.00047 -0.00063 -0.71508 D9 1.28847 0.00001 -0.00122 0.00050 -0.00073 1.28774 D10 1.37790 0.00002 -0.00118 0.00035 -0.00083 1.37707 D11 -2.82063 0.00001 -0.00123 0.00045 -0.00079 -2.82142 D12 -0.81770 0.00001 -0.00136 0.00047 -0.00089 -0.81859 D13 -0.63945 0.00000 -0.00130 0.00046 -0.00084 -0.64029 D14 1.44520 -0.00000 -0.00135 0.00055 -0.00079 1.44441 D15 -2.83505 -0.00000 -0.00147 0.00058 -0.00090 -2.83595 D16 0.34826 0.00000 -0.00127 0.00003 -0.00125 0.34702 D17 -2.84078 -0.00001 -0.00130 0.00002 -0.00128 -2.84206 D18 2.47593 -0.00000 -0.00125 -0.00003 -0.00128 2.47465 D19 -0.71311 -0.00001 -0.00128 -0.00004 -0.00132 -0.71443 D20 -1.75344 0.00001 -0.00125 -0.00013 -0.00138 -1.75482 D21 1.34071 -0.00001 -0.00128 -0.00014 -0.00142 1.33929 D22 2.95531 -0.00001 -0.00154 0.00036 -0.00118 2.95413 D23 0.87855 -0.00001 -0.00171 0.00027 -0.00144 0.87710 D24 -1.22778 -0.00000 -0.00179 0.00036 -0.00143 -1.22921 D25 0.88021 -0.00000 -0.00143 0.00032 -0.00110 0.87911 D26 -1.19656 -0.00000 -0.00159 0.00023 -0.00137 -1.19792 D27 2.98030 0.00000 -0.00167 0.00032 -0.00135 2.97894 D28 -1.14065 0.00000 -0.00148 0.00035 -0.00113 -1.14178 D29 3.06577 0.00000 -0.00165 0.00026 -0.00139 3.06438 D30 0.95944 0.00000 -0.00173 0.00035 -0.00138 0.95806 D31 -3.13320 -0.00001 -0.00511 -0.00096 -0.00608 -3.13927 D32 -1.04279 -0.00002 -0.00498 -0.00102 -0.00600 -1.04880 D33 1.02550 -0.00001 -0.00505 -0.00098 -0.00603 1.01946 D34 -3.09860 0.00002 0.00059 -0.00005 0.00054 -3.09806 D35 -0.00321 0.00001 0.00056 -0.00005 0.00051 -0.00270 D36 -3.07197 -0.00007 -0.00493 -0.00232 -0.00726 -3.07923 D37 -2.98933 0.00000 -0.00062 -0.00011 -0.00073 -2.99006 D38 0.15694 0.00000 -0.00056 -0.00002 -0.00059 0.15635 D39 -0.07257 -0.00000 0.00057 0.00019 0.00075 -0.07182 D40 -2.23930 0.00001 0.00097 0.00017 0.00115 -2.23815 D41 3.06486 -0.00000 0.00052 0.00011 0.00063 3.06548 D42 0.89813 0.00001 0.00092 0.00010 0.00102 0.89916 D43 -2.46835 0.00001 -0.00096 0.00004 -0.00092 -2.46928 D44 -0.19730 -0.00000 -0.00087 -0.00000 -0.00087 -0.19818 D45 0.67776 0.00001 -0.00091 0.00012 -0.00078 0.67698 D46 2.94881 -0.00000 -0.00081 0.00008 -0.00074 2.94808 Item Value Threshold Converged? Maximum Force 0.000118 0.002500 YES RMS Force 0.000025 0.001667 YES Maximum Displacement 0.030763 0.010000 NO RMS Displacement 0.007197 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462274 0.000000 3 C 2.455009 1.543563 0.000000 4 C 3.821110 2.595602 1.526127 0.000000 5 C 2.406344 1.525881 2.585975 3.338725 0.000000 6 O 4.762339 3.776014 2.361939 1.423091 4.609326 7 N 6.029972 4.899823 3.645081 2.316646 5.585799 8 C 6.970248 5.968457 4.580827 3.451673 6.705307 9 N 8.261071 7.197860 5.885168 4.629305 7.888066 10 N 7.055153 6.268621 4.756625 4.005661 7.072439 11 O 2.707552 2.427896 3.652682 4.541865 1.212082 12 O 3.608871 2.404545 2.863158 3.027053 1.352553 13 H 1.017844 2.039267 3.325112 4.605560 2.425245 14 H 1.016919 2.045109 2.812382 4.067659 3.268771 15 H 2.157523 1.109465 2.159034 2.669676 2.094815 16 H 2.513108 2.133948 1.097031 2.131990 3.467568 17 H 2.816486 2.172995 1.095308 2.169515 2.747258 18 H 4.023701 2.797121 2.175477 1.101093 3.674340 19 H 4.332085 2.966218 2.188116 1.094238 3.189299 20 H 8.360445 7.190589 6.016142 4.618395 7.798577 21 H 8.951454 7.889903 6.529415 5.320252 8.480906 22 H 7.761792 7.062949 5.559688 4.856282 7.966040 23 H 6.210026 5.545901 4.010019 3.535378 6.411874 24 H 4.267477 3.227692 3.797080 3.968265 1.874071 6 7 8 9 10 6 O 0.000000 7 N 1.431471 0.000000 8 C 2.219509 1.291794 0.000000 9 N 3.539898 2.316158 1.398622 0.000000 10 N 2.595046 2.386719 1.383946 2.346889 0.000000 11 O 5.785135 6.793515 7.897584 9.092781 8.208409 12 O 4.277119 4.997617 6.141587 7.219082 6.652095 13 H 5.663813 6.879988 7.878754 9.148918 8.016260 14 H 4.893168 6.135886 7.029041 8.284315 7.105823 15 H 3.953467 4.864375 6.021497 7.130109 6.518371 16 H 2.498009 3.849869 4.609380 5.925867 4.614035 17 H 2.664916 3.984281 4.761218 6.118019 4.721357 18 H 2.070689 2.561271 3.765841 4.757254 4.525771 19 H 2.070593 2.550759 3.724291 4.783070 4.399946 20 H 3.783882 2.384413 1.995577 1.015363 3.213867 21 H 4.189654 3.046011 2.017617 1.017020 2.570178 22 H 3.438611 3.161595 2.019268 2.514848 1.013222 23 H 2.152187 2.535751 1.997743 3.220160 1.013262 24 H 5.173447 5.819119 6.942926 7.972802 7.457855 11 12 13 14 15 11 O 0.000000 12 O 2.246618 0.000000 13 H 2.264850 3.764499 0.000000 14 H 3.620171 4.401467 1.647367 0.000000 15 H 2.953142 2.741739 2.557845 2.352686 0.000000 16 H 4.414226 3.928060 3.512961 2.501712 2.601045 17 H 3.687209 2.929826 3.618591 3.378717 3.054323 18 H 4.844883 3.455114 4.747519 4.078507 2.418424 19 H 4.380253 2.449566 4.971983 4.765689 3.070275 20 H 9.005272 7.046138 9.190326 8.398385 6.998814 21 H 9.668487 7.737258 9.838110 9.040322 7.910128 22 H 9.097913 7.607217 8.748565 7.713469 7.271265 23 H 7.505566 6.139182 7.185276 6.264511 5.900462 24 H 2.270520 0.976128 4.235044 5.127780 3.557131 16 17 18 19 20 16 H 0.000000 17 H 1.754887 0.000000 18 H 2.534491 3.084835 0.000000 19 H 3.060940 2.507988 1.775339 0.000000 20 H 6.164576 6.350573 4.589951 4.651916 0.000000 21 H 6.619495 6.619209 5.581420 5.357814 1.671606 22 H 5.270093 5.573096 5.262052 5.336250 3.488720 23 H 3.783361 3.912341 4.165710 4.060370 3.979620 24 H 4.857366 3.733899 4.386820 3.280982 7.762807 21 22 23 24 21 H 0.000000 22 H 2.667009 0.000000 23 H 3.543603 1.692481 0.000000 24 H 8.430366 8.434610 6.971135 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.150874 1.746022 -0.228818 2 6 0 -2.346758 0.545734 -0.454538 3 6 0 -0.932114 0.756870 0.125800 4 6 0 0.146220 -0.175998 -0.418274 5 6 0 -3.113730 -0.631509 0.140580 6 8 0 1.391053 0.339410 0.039912 7 7 0 2.439363 -0.503689 -0.449312 8 6 0 3.568604 -0.089745 0.022066 9 7 0 4.750638 -0.652562 -0.470044 10 7 0 3.742618 0.877670 0.996302 11 8 0 -4.302611 -0.628390 0.376578 12 8 0 -2.342811 -1.725950 0.333672 13 1 0 -4.136636 1.515540 -0.334449 14 1 0 -2.915906 2.454153 -0.919807 15 1 0 -2.238072 0.284696 -1.527365 16 1 0 -0.640163 1.783966 -0.125826 17 1 0 -0.970357 0.706325 1.219273 18 1 0 0.133993 -0.186491 -1.519249 19 1 0 0.016472 -1.205193 -0.070019 20 1 0 4.542988 -1.400153 -1.124988 21 1 0 5.358725 -0.985728 0.273972 22 1 0 4.533897 1.488578 0.831109 23 1 0 2.883640 1.378843 1.190421 24 1 0 -2.939179 -2.419285 0.674932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5051110 0.3052165 0.2845330 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.3859166479 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.379144928 A.U. after 10 cycles Convg = 0.5195D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000101651 RMS 0.000017641 Step number 25 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.01D-01 RLast= 1.42D-02 DXMaxT set to 5.08D-01 Eigenvalues --- 0.00120 0.00192 0.00310 0.00503 0.00756 Eigenvalues --- 0.01575 0.02892 0.03186 0.03268 0.03446 Eigenvalues --- 0.03726 0.03914 0.04298 0.04431 0.04730 Eigenvalues --- 0.04828 0.04986 0.05379 0.05519 0.05692 Eigenvalues --- 0.05802 0.07098 0.08811 0.11433 0.12612 Eigenvalues --- 0.13702 0.15871 0.15949 0.16055 0.16096 Eigenvalues --- 0.16135 0.16495 0.17070 0.18780 0.19571 Eigenvalues --- 0.22223 0.22461 0.24432 0.24776 0.25208 Eigenvalues --- 0.26053 0.26887 0.27814 0.31120 0.32141 Eigenvalues --- 0.33735 0.34121 0.34320 0.34406 0.34674 Eigenvalues --- 0.35543 0.40319 0.43904 0.43996 0.47502 Eigenvalues --- 0.53913 0.60676 0.61050 0.61068 0.62154 Eigenvalues --- 0.67447 0.72018 0.75676 0.78189 0.80111 Eigenvalues --- 0.974761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.96445 -0.91006 -0.29478 0.20417 -0.03085 DIIS coeff's: 0.09186 -0.03390 0.00984 -0.02824 -0.01394 DIIS coeff's: 0.10496 -0.05072 -0.00243 -0.01058 0.00352 DIIS coeff's: -0.00330 Cosine: 0.702 > 0.500 Length: 1.403 GDIIS step was calculated using 16 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00556236 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76330 -0.00003 0.00013 -0.00006 0.00007 2.76337 R2 1.92345 -0.00000 -0.00002 0.00002 -0.00000 1.92345 R3 1.92170 0.00000 0.00002 0.00000 0.00002 1.92172 R4 2.91691 0.00002 -0.00002 -0.00002 -0.00003 2.91688 R5 2.88350 0.00003 -0.00013 0.00006 -0.00007 2.88342 R6 2.09659 0.00002 -0.00001 0.00002 0.00001 2.09659 R7 2.88396 0.00001 -0.00001 0.00004 0.00003 2.88399 R8 2.07309 -0.00000 0.00003 -0.00001 0.00002 2.07311 R9 2.06983 -0.00000 -0.00004 0.00001 -0.00004 2.06980 R10 2.68925 -0.00010 -0.00023 -0.00007 -0.00030 2.68895 R11 2.08076 0.00001 0.00009 0.00002 0.00011 2.08087 R12 2.06781 -0.00001 -0.00002 -0.00001 -0.00003 2.06778 R13 2.29050 -0.00000 -0.00001 0.00002 0.00000 2.29051 R14 2.55596 0.00001 0.00007 -0.00000 0.00007 2.55602 R15 2.70509 -0.00001 -0.00005 -0.00002 -0.00007 2.70502 R16 2.44114 0.00001 0.00006 -0.00002 0.00004 2.44118 R17 2.64301 -0.00003 0.00005 -0.00005 -0.00000 2.64301 R18 2.61528 -0.00002 -0.00013 -0.00000 -0.00013 2.61515 R19 1.91876 -0.00000 -0.00001 0.00000 -0.00001 1.91875 R20 1.92189 -0.00001 -0.00003 0.00002 -0.00001 1.92188 R21 1.91471 0.00001 0.00006 -0.00003 0.00003 1.91474 R22 1.91479 0.00001 0.00005 -0.00002 0.00003 1.91482 R23 1.84461 0.00003 -0.00010 0.00006 -0.00004 1.84458 A1 1.90782 -0.00001 -0.00002 -0.00008 -0.00009 1.90773 A2 1.91733 -0.00001 -0.00010 -0.00010 -0.00020 1.91713 A3 1.88698 0.00001 -0.00008 -0.00002 -0.00009 1.88689 A4 1.91099 0.00000 -0.00009 0.00019 0.00009 1.91107 A5 1.87201 -0.00004 -0.00018 -0.00013 -0.00030 1.87171 A6 1.97824 0.00001 -0.00010 0.00004 -0.00006 1.97818 A7 2.00376 0.00005 0.00025 -0.00002 0.00023 2.00399 A8 1.88174 -0.00001 -0.00001 0.00004 0.00003 1.88177 A9 1.81816 -0.00000 0.00014 -0.00014 0.00001 1.81817 A10 2.01520 0.00001 -0.00016 -0.00008 -0.00025 2.01495 A11 1.86056 -0.00000 0.00003 0.00008 0.00011 1.86067 A12 1.91456 0.00000 0.00001 0.00009 0.00010 1.91466 A13 1.87809 -0.00001 0.00011 -0.00001 0.00010 1.87819 A14 1.93090 -0.00000 -0.00007 -0.00003 -0.00010 1.93079 A15 1.85614 0.00000 0.00012 -0.00004 0.00008 1.85622 A16 1.85658 0.00001 0.00005 0.00006 0.00011 1.85669 A17 1.93312 -0.00001 -0.00007 -0.00005 -0.00012 1.93299 A18 1.95809 -0.00001 -0.00006 -0.00006 -0.00012 1.95797 A19 1.91250 0.00000 0.00022 0.00006 0.00028 1.91278 A20 1.91973 0.00000 -0.00008 -0.00001 -0.00009 1.91964 A21 1.88383 0.00001 -0.00004 0.00000 -0.00004 1.88379 A22 2.17362 -0.00003 -0.00033 0.00006 -0.00026 2.17336 A23 1.97520 0.00005 0.00041 -0.00013 0.00028 1.97548 A24 2.13335 -0.00002 -0.00008 0.00007 -0.00001 2.13334 A25 1.89362 0.00001 0.00009 0.00003 0.00012 1.89375 A26 1.90364 -0.00002 -0.00009 -0.00001 -0.00010 1.90354 A27 2.07311 0.00000 0.00000 0.00001 0.00001 2.07312 A28 2.20283 -0.00000 -0.00007 -0.00001 -0.00008 2.20275 A29 2.00724 0.00000 0.00007 -0.00001 0.00006 2.00730 A30 1.92880 -0.00001 -0.00010 -0.00005 -0.00015 1.92865 A31 1.96031 -0.00000 0.00002 -0.00004 -0.00003 1.96028 A32 1.93153 -0.00000 -0.00019 0.00002 -0.00018 1.93135 A33 1.98766 0.00001 0.00005 -0.00005 -0.00000 1.98765 A34 1.95413 -0.00001 -0.00002 0.00001 -0.00001 1.95413 A35 1.97692 -0.00000 -0.00004 -0.00000 -0.00005 1.97688 A36 1.85087 -0.00000 -0.00012 0.00004 -0.00008 1.85079 D1 -2.83158 -0.00002 -0.00233 -0.00011 -0.00245 -2.83403 D2 -0.64695 0.00002 -0.00220 -0.00010 -0.00230 -0.64925 D3 1.34997 -0.00001 -0.00218 -0.00033 -0.00251 1.34746 D4 1.38377 -0.00002 -0.00217 0.00001 -0.00216 1.38161 D5 -2.71479 0.00002 -0.00204 0.00002 -0.00202 -2.71680 D6 -0.71787 -0.00001 -0.00202 -0.00020 -0.00222 -0.72010 D7 -2.79978 0.00001 -0.00061 0.00047 -0.00014 -2.79992 D8 -0.71508 0.00000 -0.00055 0.00046 -0.00009 -0.71517 D9 1.28774 0.00000 -0.00038 0.00050 0.00012 1.28786 D10 1.37707 0.00002 -0.00048 0.00051 0.00003 1.37710 D11 -2.82142 0.00001 -0.00042 0.00050 0.00008 -2.82134 D12 -0.81859 0.00002 -0.00026 0.00054 0.00028 -0.81831 D13 -0.64029 0.00001 -0.00080 0.00066 -0.00013 -0.64042 D14 1.44441 -0.00000 -0.00074 0.00066 -0.00008 1.44432 D15 -2.83595 0.00000 -0.00058 0.00070 0.00012 -2.83583 D16 0.34702 -0.00000 0.00345 -0.00011 0.00334 0.35035 D17 -2.84206 -0.00001 0.00365 -0.00008 0.00357 -2.83849 D18 2.47465 0.00000 0.00336 0.00002 0.00338 2.47803 D19 -0.71443 -0.00001 0.00355 0.00005 0.00361 -0.71082 D20 -1.75482 0.00001 0.00357 -0.00003 0.00354 -1.75128 D21 1.33929 -0.00000 0.00377 0.00000 0.00377 1.34306 D22 2.95413 -0.00001 0.00000 0.00081 0.00081 2.95495 D23 0.87710 -0.00001 -0.00025 0.00073 0.00048 0.87758 D24 -1.22921 -0.00000 -0.00010 0.00080 0.00070 -1.22851 D25 0.87911 -0.00000 -0.00002 0.00077 0.00076 0.87986 D26 -1.19792 -0.00000 -0.00027 0.00069 0.00042 -1.19750 D27 2.97894 0.00000 -0.00012 0.00077 0.00065 2.97959 D28 -1.14178 0.00000 -0.00018 0.00084 0.00066 -1.14112 D29 3.06438 0.00000 -0.00043 0.00076 0.00033 3.06470 D30 0.95806 0.00001 -0.00028 0.00083 0.00055 0.95861 D31 -3.13927 0.00000 -0.00427 -0.00052 -0.00479 3.13913 D32 -1.04880 -0.00000 -0.00421 -0.00051 -0.00472 -1.05352 D33 1.01946 0.00000 -0.00418 -0.00047 -0.00465 1.01481 D34 -3.09806 0.00001 0.00032 -0.00019 0.00013 -3.09792 D35 -0.00270 -0.00000 0.00051 -0.00016 0.00035 -0.00235 D36 -3.07923 -0.00006 -0.00537 -0.00234 -0.00771 -3.08694 D37 -2.99006 -0.00001 -0.00060 -0.00040 -0.00099 -2.99105 D38 0.15635 -0.00001 -0.00046 -0.00036 -0.00082 0.15554 D39 -0.07182 -0.00001 0.00055 -0.00003 0.00052 -0.07130 D40 -2.23815 0.00000 0.00089 0.00001 0.00090 -2.23725 D41 3.06548 -0.00001 0.00043 -0.00007 0.00037 3.06585 D42 0.89916 0.00000 0.00077 -0.00002 0.00074 0.89990 D43 -2.46928 0.00001 -0.00047 -0.00003 -0.00050 -2.46977 D44 -0.19818 0.00000 -0.00051 -0.00007 -0.00057 -0.19875 D45 0.67698 0.00001 -0.00034 0.00001 -0.00033 0.67665 D46 2.94808 0.00000 -0.00038 -0.00003 -0.00041 2.94767 Item Value Threshold Converged? Maximum Force 0.000102 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.023832 0.010000 NO RMS Displacement 0.005563 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462312 0.000000 3 C 2.455100 1.543545 0.000000 4 C 3.821097 2.595397 1.526143 0.000000 5 C 2.406076 1.525841 2.586119 3.338698 0.000000 6 O 4.762629 3.775895 2.361923 1.422932 4.609062 7 N 6.030905 4.899988 3.645087 2.316589 5.584405 8 C 6.970249 5.968284 4.580764 3.451757 6.705501 9 N 8.261570 7.197696 5.885141 4.629070 7.887250 10 N 7.053650 6.268046 4.756357 4.006051 7.074903 11 O 2.707452 2.427697 3.653499 4.541984 1.212084 12 O 3.608339 2.404761 2.862295 3.027029 1.352590 13 H 1.017844 2.039237 3.325451 4.605423 2.425607 14 H 1.016929 2.045013 2.811298 4.066778 3.268836 15 H 2.157521 1.109468 2.159044 2.669451 2.094789 16 H 2.513357 2.134024 1.097041 2.132085 3.467706 17 H 2.816705 2.173038 1.095289 2.169439 2.747460 18 H 4.023585 2.796945 2.175445 1.101152 3.674452 19 H 4.331632 2.965549 2.188028 1.094221 3.188783 20 H 8.361586 7.190514 6.015995 4.617855 7.796165 21 H 8.951400 7.890161 6.529202 5.321040 8.481509 22 H 7.760303 7.061802 5.559585 4.855734 7.967967 23 H 6.207886 5.545012 4.009687 3.535644 6.415055 24 H 4.266855 3.227773 3.796616 3.968415 1.874034 6 7 8 9 10 6 O 0.000000 7 N 1.431434 0.000000 8 C 2.219416 1.291816 0.000000 9 N 3.539894 2.316185 1.398621 0.000000 10 N 2.594722 2.386629 1.383876 2.346876 0.000000 11 O 5.785486 6.792322 7.898363 9.092279 8.212130 12 O 4.275801 4.994745 6.141248 7.217331 6.655108 13 H 5.664049 6.880496 7.878749 9.149068 8.015510 14 H 4.892387 6.136946 7.027607 8.284183 7.100609 15 H 3.953433 4.865591 6.021211 7.130195 6.516401 16 H 2.498490 3.851595 4.609171 5.926681 4.610784 17 H 2.664538 3.982468 4.761192 6.117346 4.723621 18 H 2.070796 2.563753 3.765680 4.757620 4.523392 19 H 2.070380 2.548476 3.725170 4.782328 4.404242 20 H 3.783746 2.384271 1.995472 1.015360 3.213772 21 H 4.189255 3.045770 2.017594 1.017014 2.570438 22 H 3.438713 3.161630 2.019214 2.514753 1.013237 23 H 2.151853 2.535661 1.997690 3.220126 1.013280 24 H 5.172465 5.815946 6.943052 7.971019 7.462513 11 12 13 14 15 11 O 0.000000 12 O 2.246647 0.000000 13 H 2.265222 3.764888 0.000000 14 H 3.620281 4.401560 1.647320 0.000000 15 H 2.951702 2.743768 2.556833 2.353105 0.000000 16 H 4.414954 3.927398 3.513150 2.500321 2.601111 17 H 3.689106 2.927332 3.619752 3.377591 3.054351 18 H 4.844336 3.456777 4.746786 4.077764 2.418200 19 H 4.379964 2.448974 4.971561 4.764608 3.069485 20 H 9.002712 7.042065 9.190726 8.400293 6.999960 21 H 9.669594 7.737517 9.838271 9.039088 7.911114 22 H 9.101230 7.609535 8.747513 7.707843 7.267715 23 H 7.510241 6.143191 7.184176 6.257662 5.897474 24 H 2.270469 0.976109 4.235369 5.127829 3.558461 16 17 18 19 20 16 H 0.000000 17 H 1.754933 0.000000 18 H 2.534356 3.084774 0.000000 19 H 3.060976 2.507971 1.775347 0.000000 20 H 6.166675 6.348410 4.591920 4.648735 0.000000 21 H 6.618957 6.618101 5.583130 5.359519 1.671492 22 H 5.267342 5.576596 5.257562 5.339261 3.488563 23 H 3.778624 3.916147 4.161984 4.065562 3.979461 24 H 4.856959 3.732307 4.388205 3.280740 7.757851 21 22 23 24 21 H 0.000000 22 H 2.667312 0.000000 23 H 3.543855 1.692482 0.000000 24 H 8.431092 8.438611 6.977120 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.150723 1.746322 -0.226872 2 6 0 -2.346493 0.546308 -0.453885 3 6 0 -0.931940 0.756695 0.126900 4 6 0 0.146159 -0.175845 -0.418245 5 6 0 -3.113927 -0.631391 0.139632 6 8 0 1.390985 0.337917 0.041313 7 7 0 2.438593 -0.508549 -0.443469 8 6 0 3.568654 -0.090089 0.021981 9 7 0 4.749893 -0.657005 -0.467327 10 7 0 3.744177 0.885924 0.987228 11 8 0 -4.303514 -0.629104 0.372060 12 8 0 -2.342631 -1.725033 0.335973 13 1 0 -4.136306 1.516351 -0.335255 14 1 0 -2.914071 2.455905 -0.915808 15 1 0 -2.237697 0.286563 -1.527018 16 1 0 -0.639778 1.784050 -0.123464 17 1 0 -0.970210 0.704725 1.220285 18 1 0 0.134142 -0.184619 -1.519296 19 1 0 0.015626 -1.205487 -0.071664 20 1 0 4.541034 -1.410162 -1.115470 21 1 0 5.359110 -0.984051 0.278470 22 1 0 4.535182 1.495359 0.815330 23 1 0 2.885490 1.388842 1.178187 24 1 0 -2.939535 -2.418625 0.675714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5061975 0.3052877 0.2844531 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.4000350109 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.379144989 A.U. after 9 cycles Convg = 0.6943D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000070812 RMS 0.000017091 Step number 26 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.17D-01 RLast= 1.55D-02 DXMaxT set to 5.08D-01 Eigenvalues --- 0.00111 0.00192 0.00246 0.00463 0.00747 Eigenvalues --- 0.01584 0.02799 0.03055 0.03268 0.03447 Eigenvalues --- 0.03687 0.03922 0.04301 0.04435 0.04717 Eigenvalues --- 0.04814 0.05030 0.05344 0.05514 0.05694 Eigenvalues --- 0.05822 0.07103 0.08794 0.11344 0.12605 Eigenvalues --- 0.13706 0.15872 0.15948 0.16056 0.16103 Eigenvalues --- 0.16139 0.16496 0.17109 0.18765 0.19477 Eigenvalues --- 0.22027 0.22245 0.24447 0.24669 0.25313 Eigenvalues --- 0.26246 0.26949 0.27825 0.31048 0.32380 Eigenvalues --- 0.33947 0.34135 0.34321 0.34407 0.35012 Eigenvalues --- 0.35596 0.40735 0.43914 0.43998 0.45498 Eigenvalues --- 0.53568 0.60577 0.61001 0.61058 0.62177 Eigenvalues --- 0.67440 0.73799 0.75636 0.78209 0.81241 Eigenvalues --- 0.974171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.01381 -0.96933 -0.83390 0.74363 0.23575 DIIS coeff's: -0.16366 -0.04263 0.00167 0.01452 0.02091 DIIS coeff's: -0.02456 -0.02230 0.04383 -0.00946 -0.00781 DIIS coeff's: -0.00631 0.00584 Cosine: 0.791 > 0.500 Length: 1.427 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00365999 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76337 -0.00002 -0.00002 -0.00005 -0.00007 2.76330 R2 1.92345 0.00000 0.00000 -0.00000 0.00000 1.92345 R3 1.92172 0.00000 0.00002 0.00000 0.00002 1.92173 R4 2.91688 0.00001 0.00002 -0.00004 -0.00002 2.91686 R5 2.88342 0.00007 0.00005 0.00003 0.00008 2.88350 R6 2.09659 0.00003 0.00003 0.00005 0.00008 2.09667 R7 2.88399 0.00001 0.00008 -0.00007 0.00002 2.88401 R8 2.07311 0.00000 -0.00001 0.00001 0.00000 2.07311 R9 2.06980 0.00000 -0.00001 0.00000 -0.00001 2.06979 R10 2.68895 -0.00003 -0.00030 0.00003 -0.00026 2.68869 R11 2.08087 0.00001 0.00008 -0.00001 0.00007 2.08095 R12 2.06778 -0.00002 -0.00002 0.00001 -0.00001 2.06777 R13 2.29051 -0.00000 0.00003 -0.00005 -0.00002 2.29049 R14 2.55602 -0.00004 0.00009 -0.00004 0.00005 2.55607 R15 2.70502 0.00001 0.00001 -0.00002 -0.00002 2.70500 R16 2.44118 0.00000 0.00004 -0.00001 0.00003 2.44121 R17 2.64301 -0.00001 -0.00006 0.00001 -0.00005 2.64296 R18 2.61515 0.00003 -0.00008 0.00005 -0.00004 2.61511 R19 1.91875 0.00001 0.00002 -0.00001 0.00001 1.91876 R20 1.92188 0.00001 -0.00000 0.00001 0.00000 1.92188 R21 1.91474 -0.00000 0.00000 0.00000 0.00001 1.91475 R22 1.91482 0.00000 0.00003 -0.00001 0.00002 1.91484 R23 1.84458 0.00005 0.00007 -0.00000 0.00006 1.84464 A1 1.90773 -0.00001 -0.00001 0.00005 0.00004 1.90777 A2 1.91713 0.00001 -0.00008 0.00009 0.00001 1.91715 A3 1.88689 0.00000 0.00003 0.00000 0.00003 1.88692 A4 1.91107 -0.00002 0.00010 0.00000 0.00010 1.91117 A5 1.87171 -0.00002 -0.00005 0.00011 0.00005 1.87176 A6 1.97818 0.00001 0.00013 -0.00009 0.00004 1.97822 A7 2.00399 0.00005 0.00003 -0.00004 -0.00000 2.00398 A8 1.88177 -0.00001 -0.00002 0.00002 0.00000 1.88178 A9 1.81817 -0.00001 -0.00019 -0.00001 -0.00020 1.81797 A10 2.01495 0.00004 -0.00015 -0.00010 -0.00025 2.01470 A11 1.86067 -0.00001 0.00006 0.00004 0.00010 1.86077 A12 1.91466 -0.00001 0.00012 0.00008 0.00020 1.91486 A13 1.87819 -0.00002 0.00011 0.00004 0.00014 1.87833 A14 1.93079 -0.00001 -0.00011 -0.00006 -0.00017 1.93063 A15 1.85622 0.00000 -0.00002 0.00002 -0.00000 1.85621 A16 1.85669 -0.00000 0.00010 -0.00002 0.00008 1.85677 A17 1.93299 -0.00001 -0.00016 -0.00003 -0.00019 1.93280 A18 1.95797 0.00000 -0.00009 -0.00000 -0.00010 1.95787 A19 1.91278 -0.00000 0.00021 -0.00001 0.00020 1.91299 A20 1.91964 0.00000 -0.00002 0.00002 0.00000 1.91965 A21 1.88379 0.00000 -0.00003 0.00003 0.00001 1.88380 A22 2.17336 -0.00001 0.00006 0.00001 0.00007 2.17343 A23 1.97548 0.00004 -0.00006 -0.00001 -0.00006 1.97542 A24 2.13334 -0.00003 -0.00003 -0.00000 -0.00003 2.13332 A25 1.89375 0.00000 0.00009 -0.00002 0.00006 1.89381 A26 1.90354 0.00002 -0.00001 0.00001 -0.00000 1.90354 A27 2.07312 0.00000 -0.00004 0.00006 0.00002 2.07314 A28 2.20275 0.00000 -0.00006 0.00000 -0.00006 2.20270 A29 2.00730 -0.00000 0.00010 -0.00006 0.00003 2.00733 A30 1.92865 0.00000 -0.00001 -0.00001 -0.00002 1.92862 A31 1.96028 -0.00000 -0.00001 0.00002 0.00000 1.96029 A32 1.93135 -0.00000 -0.00003 -0.00003 -0.00007 1.93128 A33 1.98765 -0.00000 0.00000 -0.00001 -0.00001 1.98764 A34 1.95413 -0.00000 -0.00001 -0.00001 -0.00003 1.95410 A35 1.97688 0.00000 0.00002 -0.00004 -0.00002 1.97685 A36 1.85079 0.00000 -0.00008 0.00007 -0.00001 1.85078 D1 -2.83403 -0.00002 -0.00130 0.00017 -0.00113 -2.83515 D2 -0.64925 0.00002 -0.00123 0.00019 -0.00104 -0.65028 D3 1.34746 -0.00000 -0.00142 0.00020 -0.00123 1.34623 D4 1.38161 -0.00002 -0.00128 0.00008 -0.00120 1.38041 D5 -2.71680 0.00002 -0.00122 0.00011 -0.00111 -2.71791 D6 -0.72010 -0.00000 -0.00141 0.00011 -0.00130 -0.72140 D7 -2.79992 0.00002 0.00151 0.00036 0.00186 -2.79805 D8 -0.71517 0.00001 0.00159 0.00037 0.00196 -0.71321 D9 1.28786 0.00001 0.00167 0.00045 0.00211 1.28997 D10 1.37710 0.00002 0.00148 0.00024 0.00172 1.37883 D11 -2.82134 0.00001 0.00157 0.00026 0.00182 -2.81951 D12 -0.81831 0.00001 0.00164 0.00033 0.00197 -0.81634 D13 -0.64042 0.00001 0.00171 0.00026 0.00197 -0.63845 D14 1.44432 0.00000 0.00180 0.00027 0.00207 1.44640 D15 -2.83583 -0.00000 0.00188 0.00035 0.00222 -2.83361 D16 0.35035 0.00000 0.00048 0.00004 0.00052 0.35087 D17 -2.83849 -0.00002 0.00015 0.00006 0.00021 -2.83828 D18 2.47803 0.00000 0.00059 0.00009 0.00068 2.47871 D19 -0.71082 -0.00002 0.00026 0.00012 0.00037 -0.71045 D20 -1.75128 0.00001 0.00046 0.00009 0.00055 -1.75073 D21 1.34306 -0.00001 0.00012 0.00012 0.00024 1.34331 D22 2.95495 -0.00001 0.00074 0.00040 0.00115 2.95609 D23 0.87758 -0.00001 0.00052 0.00044 0.00096 0.87854 D24 -1.22851 -0.00001 0.00073 0.00042 0.00115 -1.22736 D25 0.87986 -0.00001 0.00068 0.00039 0.00107 0.88093 D26 -1.19750 -0.00000 0.00045 0.00043 0.00088 -1.19662 D27 2.97959 -0.00000 0.00067 0.00041 0.00108 2.98067 D28 -1.14112 0.00000 0.00070 0.00038 0.00108 -1.14004 D29 3.06470 0.00001 0.00047 0.00042 0.00089 3.06560 D30 0.95861 0.00001 0.00069 0.00040 0.00109 0.95970 D31 3.13913 0.00002 -0.00202 0.00004 -0.00198 3.13715 D32 -1.05352 0.00001 -0.00204 -0.00001 -0.00205 -1.05557 D33 1.01481 0.00001 -0.00196 0.00004 -0.00192 1.01290 D34 -3.09792 0.00001 0.00035 -0.00007 0.00028 -3.09764 D35 -0.00235 -0.00001 0.00003 -0.00004 -0.00002 -0.00237 D36 -3.08694 -0.00005 -0.00541 -0.00180 -0.00720 -3.09414 D37 -2.99105 -0.00000 -0.00068 -0.00008 -0.00076 -2.99181 D38 0.15554 -0.00000 -0.00055 -0.00011 -0.00066 0.15488 D39 -0.07130 -0.00001 0.00013 -0.00012 0.00001 -0.07128 D40 -2.23725 -0.00001 0.00021 -0.00009 0.00011 -2.23714 D41 3.06585 -0.00001 0.00001 -0.00010 -0.00008 3.06577 D42 0.89990 -0.00001 0.00009 -0.00007 0.00002 0.89992 D43 -2.46977 0.00000 -0.00016 -0.00007 -0.00023 -2.47000 D44 -0.19875 -0.00000 -0.00014 -0.00015 -0.00029 -0.19905 D45 0.67665 0.00000 -0.00003 -0.00009 -0.00013 0.67652 D46 2.94767 -0.00000 -0.00001 -0.00018 -0.00019 2.94748 Item Value Threshold Converged? Maximum Force 0.000071 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.016490 0.010000 NO RMS Displacement 0.003660 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462276 0.000000 3 C 2.455149 1.543534 0.000000 4 C 3.820691 2.595192 1.526151 0.000000 5 C 2.406125 1.525882 2.586140 3.339447 0.000000 6 O 4.762570 3.775809 2.361894 1.422792 4.609117 7 N 6.030909 4.899961 3.645078 2.316523 5.584374 8 C 6.969681 5.968099 4.580834 3.451849 6.706651 9 N 8.260880 7.197248 5.885055 4.628803 7.887844 10 N 7.052611 6.267927 4.756571 4.006536 7.077520 11 O 2.707706 2.427771 3.653697 4.542728 1.212074 12 O 3.608334 2.404770 2.862116 3.028298 1.352615 13 H 1.017844 2.039232 3.325641 4.605172 2.426056 14 H 1.016938 2.044998 2.810789 4.065368 3.269091 15 H 2.157550 1.109512 2.159068 2.668525 2.094698 16 H 2.512802 2.134092 1.097043 2.132201 3.467547 17 H 2.817953 2.173173 1.095285 2.169323 2.746911 18 H 4.022435 2.796882 2.175341 1.101190 3.676111 19 H 4.331167 2.964709 2.187965 1.094217 3.189071 20 H 8.361258 7.190112 6.015833 4.617420 7.795826 21 H 8.951266 7.890746 6.529599 5.321995 8.483899 22 H 7.758429 7.060706 5.559422 4.855213 7.969727 23 H 6.206609 5.544729 4.009854 3.536020 6.417760 24 H 4.266946 3.227819 3.796572 3.969844 1.874076 6 7 8 9 10 6 O 0.000000 7 N 1.431425 0.000000 8 C 2.219420 1.291833 0.000000 9 N 3.539933 2.316192 1.398596 0.000000 10 N 2.594595 2.386592 1.383857 2.346864 0.000000 11 O 5.785671 6.792331 7.899711 9.093016 8.215194 12 O 4.275724 4.994548 6.143129 7.218498 6.659254 13 H 5.664061 6.880488 7.878415 9.148452 8.015093 14 H 4.891576 6.136386 7.025364 8.282039 7.096662 15 H 3.953231 4.865506 6.020166 7.128892 6.514796 16 H 2.499123 3.852649 4.608781 5.926694 4.608542 17 H 2.663897 3.981345 4.761715 6.117414 4.726058 18 H 2.070849 2.564863 3.764630 4.756633 4.520964 19 H 2.070258 2.547526 3.726795 4.782827 4.408414 20 H 3.783783 2.384258 1.995437 1.015362 3.213744 21 H 4.189094 3.045748 2.017575 1.017016 2.570448 22 H 3.438849 3.161647 2.019194 2.514713 1.013240 23 H 2.151699 2.535596 1.997663 3.220090 1.013290 24 H 5.172514 5.815773 6.945502 7.972656 7.467838 11 12 13 14 15 11 O 0.000000 12 O 2.246646 0.000000 13 H 2.265988 3.765318 0.000000 14 H 3.620854 4.401655 1.647347 0.000000 15 H 2.951441 2.743737 2.556429 2.353499 0.000000 16 H 4.414759 3.927296 3.512656 2.499333 2.602087 17 H 3.689232 2.925601 3.621212 3.378351 3.054243 18 H 4.845652 3.459896 4.745786 4.075293 2.417595 19 H 4.380440 2.449799 4.971240 4.763124 3.067009 20 H 9.002355 7.041661 9.190259 8.399335 6.999230 21 H 9.672276 7.740982 9.838621 9.037073 7.911018 22 H 9.103474 7.612867 8.746045 7.702710 7.264567 23 H 7.513434 6.147479 7.183605 6.253168 5.895537 24 H 2.270466 0.976142 4.235959 5.128076 3.558329 16 17 18 19 20 16 H 0.000000 17 H 1.754931 0.000000 18 H 2.533999 3.084650 0.000000 19 H 3.061074 2.508112 1.775378 0.000000 20 H 6.167677 6.347355 4.592250 4.647414 0.000000 21 H 6.618471 6.618569 5.583566 5.362448 1.671457 22 H 5.264870 5.579504 5.253168 5.342265 3.488537 23 H 3.775551 3.919431 4.158827 4.070067 3.979405 24 H 4.856854 3.730848 4.391444 3.281954 7.757453 21 22 23 24 21 H 0.000000 22 H 2.667258 0.000000 23 H 3.543882 1.692480 0.000000 24 H 8.435429 8.443205 6.982619 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.149509 1.747093 -0.227437 2 6 0 -2.345954 0.546512 -0.453612 3 6 0 -0.931760 0.755775 0.128419 4 6 0 0.146335 -0.176145 -0.417816 5 6 0 -3.114812 -0.630689 0.139152 6 8 0 1.390913 0.335445 0.044396 7 7 0 2.438276 -0.512051 -0.439092 8 6 0 3.569001 -0.090288 0.021787 9 7 0 4.749649 -0.658733 -0.467100 10 7 0 3.745704 0.890733 0.981700 11 8 0 -4.304706 -0.627842 0.369950 12 8 0 -2.344332 -1.724761 0.336473 13 1 0 -4.135104 1.518102 -0.337763 14 1 0 -2.910903 2.456880 -0.915500 15 1 0 -2.236407 0.286510 -1.526653 16 1 0 -0.639273 1.783535 -0.119905 17 1 0 -0.970473 0.701769 1.221687 18 1 0 0.135317 -0.182139 -1.518934 19 1 0 0.014591 -1.206536 -0.073942 20 1 0 4.540021 -1.415376 -1.110923 21 1 0 5.360674 -0.981535 0.279070 22 1 0 4.535925 1.499857 0.805138 23 1 0 2.887018 1.394022 1.171735 24 1 0 -2.942080 -2.418091 0.675361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5071336 0.3052718 0.2843662 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.3864697032 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) SCF Done: E(RB+HF-LYP) = -642.379145228 A.U. after 8 cycles Convg = 0.9008D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000048326 RMS 0.000012786 Step number 27 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.22D+00 RLast= 1.09D-02 DXMaxT set to 5.08D-01 Eigenvalues --- 0.00107 0.00179 0.00204 0.00418 0.00767 Eigenvalues --- 0.01583 0.02160 0.02970 0.03268 0.03443 Eigenvalues --- 0.03607 0.03880 0.04306 0.04446 0.04722 Eigenvalues --- 0.04787 0.05033 0.05419 0.05518 0.05713 Eigenvalues --- 0.05798 0.07096 0.08785 0.11380 0.12603 Eigenvalues --- 0.13704 0.15915 0.15948 0.16045 0.16086 Eigenvalues --- 0.16151 0.16499 0.17185 0.18782 0.19627 Eigenvalues --- 0.21463 0.22237 0.24453 0.24571 0.25404 Eigenvalues --- 0.26271 0.27004 0.27818 0.31248 0.32561 Eigenvalues --- 0.33972 0.34204 0.34334 0.34403 0.34628 Eigenvalues --- 0.35597 0.40969 0.42541 0.43915 0.44016 Eigenvalues --- 0.53523 0.60651 0.60992 0.61058 0.62347 Eigenvalues --- 0.68953 0.73131 0.75332 0.78483 0.80272 Eigenvalues --- 0.974121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.00176 -0.97398 -0.81601 1.17451 -0.17587 DIIS coeff's: -0.25158 0.05582 0.00654 0.00867 -0.00906 DIIS coeff's: -0.02921 0.05623 -0.07872 0.00524 0.01030 DIIS coeff's: 0.01629 -0.00171 0.00079 Cosine: 0.784 > 0.500 Length: 3.021 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00566949 RMS(Int)= 0.00001563 Iteration 2 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76330 -0.00002 -0.00042 0.00004 -0.00038 2.76292 R2 1.92345 0.00000 -0.00003 -0.00001 -0.00004 1.92341 R3 1.92173 -0.00000 -0.00005 -0.00001 -0.00006 1.92168 R4 2.91686 0.00001 0.00026 0.00006 0.00032 2.91718 R5 2.88350 0.00003 0.00001 -0.00002 -0.00001 2.88348 R6 2.09667 0.00001 0.00015 -0.00001 0.00013 2.09681 R7 2.88401 0.00001 0.00001 0.00004 0.00004 2.88405 R8 2.07311 -0.00000 -0.00003 -0.00001 -0.00004 2.07307 R9 2.06979 0.00000 0.00004 0.00000 0.00004 2.06983 R10 2.68869 0.00004 -0.00007 0.00006 -0.00001 2.68868 R11 2.08095 -0.00000 0.00005 -0.00001 0.00004 2.08098 R12 2.06777 -0.00001 -0.00007 0.00000 -0.00007 2.06770 R13 2.29049 0.00000 -0.00005 0.00002 -0.00002 2.29046 R14 2.55607 -0.00005 0.00006 -0.00002 0.00004 2.55611 R15 2.70500 -0.00000 -0.00007 -0.00000 -0.00007 2.70493 R16 2.44121 -0.00001 -0.00001 -0.00001 -0.00003 2.44118 R17 2.64296 0.00001 -0.00003 0.00002 -0.00001 2.64296 R18 2.61511 0.00004 0.00004 0.00004 0.00008 2.61519 R19 1.91876 0.00001 0.00001 -0.00001 0.00001 1.91876 R20 1.92188 0.00001 0.00003 -0.00002 0.00002 1.92190 R21 1.91475 -0.00000 -0.00002 0.00002 0.00000 1.91475 R22 1.91484 -0.00000 -0.00001 0.00001 0.00001 1.91485 R23 1.84464 0.00002 0.00007 -0.00003 0.00004 1.84468 A1 1.90777 -0.00001 0.00022 0.00004 0.00025 1.90803 A2 1.91715 0.00000 0.00027 0.00001 0.00028 1.91742 A3 1.88692 0.00000 0.00032 0.00001 0.00033 1.88725 A4 1.91117 -0.00000 0.00004 -0.00001 0.00003 1.91120 A5 1.87176 -0.00002 0.00055 -0.00002 0.00053 1.87229 A6 1.97822 0.00000 0.00019 0.00003 0.00022 1.97844 A7 2.00398 0.00003 -0.00035 -0.00005 -0.00040 2.00358 A8 1.88178 -0.00001 -0.00019 0.00002 -0.00018 1.88160 A9 1.81797 -0.00000 -0.00024 0.00004 -0.00021 1.81776 A10 2.01470 0.00003 0.00026 0.00005 0.00031 2.01501 A11 1.86077 -0.00001 -0.00023 -0.00002 -0.00025 1.86052 A12 1.91486 -0.00001 0.00017 -0.00005 0.00011 1.91497 A13 1.87833 -0.00001 -0.00004 0.00008 0.00004 1.87838 A14 1.93063 -0.00001 -0.00002 -0.00005 -0.00008 1.93055 A15 1.85621 0.00000 -0.00018 -0.00001 -0.00019 1.85603 A16 1.85677 0.00000 -0.00005 0.00001 -0.00004 1.85673 A17 1.93280 -0.00000 -0.00017 0.00004 -0.00013 1.93267 A18 1.95787 0.00001 0.00009 0.00004 0.00013 1.95800 A19 1.91299 -0.00000 0.00008 0.00001 0.00009 1.91308 A20 1.91965 -0.00000 0.00004 -0.00011 -0.00007 1.91958 A21 1.88380 0.00000 0.00001 0.00001 0.00002 1.88382 A22 2.17343 -0.00003 0.00059 -0.00009 0.00050 2.17393 A23 1.97542 0.00003 -0.00057 0.00004 -0.00054 1.97489 A24 2.13332 -0.00000 -0.00005 0.00005 -0.00001 2.13331 A25 1.89381 0.00000 0.00005 -0.00002 0.00003 1.89384 A26 1.90354 0.00002 0.00005 -0.00000 0.00005 1.90359 A27 2.07314 0.00000 0.00007 -0.00003 0.00005 2.07319 A28 2.20270 0.00000 -0.00004 -0.00000 -0.00004 2.20265 A29 2.00733 -0.00000 -0.00003 0.00003 -0.00000 2.00733 A30 1.92862 0.00001 -0.00001 0.00007 0.00006 1.92869 A31 1.96029 -0.00000 -0.00001 -0.00001 -0.00002 1.96027 A32 1.93128 -0.00000 0.00002 -0.00007 -0.00005 1.93124 A33 1.98764 -0.00001 -0.00009 -0.00006 -0.00014 1.98750 A34 1.95410 -0.00000 -0.00003 -0.00002 -0.00005 1.95405 A35 1.97685 0.00000 -0.00003 -0.00005 -0.00008 1.97677 A36 1.85078 0.00000 0.00003 -0.00000 0.00003 1.85081 D1 -2.83515 -0.00001 0.00401 0.00017 0.00417 -2.83098 D2 -0.65028 0.00002 0.00396 0.00008 0.00404 -0.64624 D3 1.34623 -0.00000 0.00410 0.00013 0.00423 1.35046 D4 1.38041 -0.00001 0.00333 0.00013 0.00346 1.38386 D5 -2.71791 0.00002 0.00329 0.00004 0.00333 -2.71459 D6 -0.72140 -0.00000 0.00342 0.00010 0.00352 -0.71788 D7 -2.79805 0.00001 0.00347 -0.00004 0.00343 -2.79462 D8 -0.71321 0.00000 0.00342 0.00008 0.00350 -0.70971 D9 1.28997 -0.00000 0.00317 0.00004 0.00320 1.29317 D10 1.37883 0.00002 0.00296 0.00004 0.00300 1.38182 D11 -2.81951 0.00001 0.00291 0.00015 0.00306 -2.81645 D12 -0.81634 0.00001 0.00265 0.00011 0.00277 -0.81357 D13 -0.63845 0.00001 0.00361 -0.00000 0.00361 -0.63484 D14 1.44640 0.00000 0.00356 0.00012 0.00367 1.45007 D15 -2.83361 -0.00000 0.00330 0.00007 0.00337 -2.83023 D16 0.35087 -0.00000 -0.01009 0.00007 -0.01001 0.34086 D17 -2.83828 -0.00002 -0.01123 0.00009 -0.01114 -2.84943 D18 2.47871 -0.00000 -0.00985 0.00000 -0.00984 2.46887 D19 -0.71045 -0.00001 -0.01099 0.00002 -0.01097 -0.72142 D20 -1.75073 0.00001 -0.01044 0.00003 -0.01041 -1.76113 D21 1.34331 -0.00000 -0.01158 0.00005 -0.01154 1.33177 D22 2.95609 -0.00001 -0.00059 0.00022 -0.00038 2.95572 D23 0.87854 -0.00000 -0.00057 0.00018 -0.00039 0.87815 D24 -1.22736 -0.00001 -0.00053 0.00011 -0.00042 -1.22778 D25 0.88093 -0.00000 -0.00043 0.00015 -0.00028 0.88065 D26 -1.19662 0.00000 -0.00041 0.00011 -0.00030 -1.19692 D27 2.98067 -0.00000 -0.00037 0.00004 -0.00032 2.98035 D28 -1.14004 0.00000 -0.00019 0.00014 -0.00004 -1.14008 D29 3.06560 0.00001 -0.00016 0.00010 -0.00006 3.06554 D30 0.95970 0.00000 -0.00012 0.00004 -0.00008 0.95961 D31 3.13715 0.00002 -0.00061 0.00023 -0.00037 3.13677 D32 -1.05557 0.00002 -0.00079 0.00029 -0.00050 -1.05607 D33 1.01290 0.00001 -0.00071 0.00024 -0.00046 1.01243 D34 -3.09764 0.00001 0.00076 0.00008 0.00084 -3.09680 D35 -0.00237 -0.00001 -0.00035 0.00010 -0.00025 -0.00262 D36 -3.09414 -0.00003 -0.00580 -0.00122 -0.00702 -3.10116 D37 -2.99181 -0.00000 -0.00060 -0.00020 -0.00080 -2.99261 D38 0.15488 -0.00000 -0.00056 -0.00009 -0.00065 0.15423 D39 -0.07128 -0.00000 -0.00022 0.00000 -0.00022 -0.07151 D40 -2.23714 -0.00001 -0.00026 0.00006 -0.00020 -2.23733 D41 3.06577 -0.00000 -0.00026 -0.00010 -0.00036 3.06541 D42 0.89992 -0.00001 -0.00029 -0.00004 -0.00033 0.89959 D43 -2.47000 0.00000 -0.00015 -0.00011 -0.00025 -2.47025 D44 -0.19905 -0.00001 -0.00028 -0.00026 -0.00054 -0.19958 D45 0.67652 0.00000 -0.00011 0.00000 -0.00010 0.67642 D46 2.94748 -0.00000 -0.00024 -0.00015 -0.00039 2.94709 Item Value Threshold Converged? Maximum Force 0.000048 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.022573 0.010000 NO RMS Displacement 0.005672 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462077 0.000000 3 C 2.455154 1.543704 0.000000 4 C 3.820249 2.595605 1.526173 0.000000 5 C 2.406432 1.525874 2.585944 3.341188 0.000000 6 O 4.761847 3.776066 2.361872 1.422789 4.610209 7 N 6.030117 4.900345 3.645051 2.316517 5.586255 8 C 6.968098 5.968215 4.580920 3.451999 6.709541 9 N 8.258954 7.197050 5.884941 4.628603 7.890523 10 N 7.050715 6.268159 4.756978 4.007169 7.081423 11 O 2.707066 2.428064 3.651399 4.543925 1.212061 12 O 3.609834 2.404356 2.865491 3.031784 1.352635 13 H 1.017825 2.039218 3.325234 4.605271 2.425339 14 H 1.016907 2.044989 2.812634 4.065222 3.268816 15 H 2.157579 1.109583 2.159135 2.667733 2.094578 16 H 2.511320 2.134033 1.097022 2.132237 3.466874 17 H 2.819649 2.173421 1.095308 2.169304 2.745677 18 H 4.020799 2.797081 2.175281 1.101210 3.678415 19 H 4.331836 2.965426 2.188051 1.094181 3.191691 20 H 8.359876 7.190123 6.015712 4.617138 7.797977 21 H 8.950527 7.892010 6.530245 5.323054 8.488854 22 H 7.755013 7.059569 5.559249 4.854847 7.972404 23 H 6.204527 5.544756 4.010263 3.536617 6.421307 24 H 4.268398 3.227559 3.798897 3.973182 1.874129 6 7 8 9 10 6 O 0.000000 7 N 1.431388 0.000000 8 C 2.219418 1.291819 0.000000 9 N 3.539988 2.316208 1.398592 0.000000 10 N 2.594547 2.386593 1.383900 2.346895 0.000000 11 O 5.784928 6.793457 7.901090 9.094896 8.216265 12 O 4.280738 4.998969 6.150923 7.224983 6.670875 13 H 5.663562 6.880345 7.877466 9.147341 8.013590 14 H 4.892064 6.136049 7.023579 8.279630 7.094258 15 H 3.952931 4.864966 6.018635 7.126890 6.513025 16 H 2.499003 3.852654 4.607285 5.925460 4.605483 17 H 2.663839 3.981136 4.763283 6.118594 4.729580 18 H 2.070928 2.565200 3.763034 4.754897 4.518483 19 H 2.070177 2.547243 3.728770 4.783932 4.412547 20 H 3.783932 2.384367 1.995480 1.015366 3.213802 21 H 4.188969 3.045810 2.017567 1.017024 2.570337 22 H 3.439045 3.161625 2.019142 2.514591 1.013241 23 H 2.151674 2.535585 1.997673 3.220072 1.013294 24 H 5.176995 5.820372 6.953854 7.980090 7.480073 11 12 13 14 15 11 O 0.000000 12 O 2.246647 0.000000 13 H 2.265106 3.764646 0.000000 14 H 3.620480 4.401394 1.647502 0.000000 15 H 2.955302 2.737663 2.558221 2.352817 0.000000 16 H 4.411709 3.930086 3.511389 2.501107 2.603484 17 H 3.683602 2.931423 3.620922 3.382468 3.054042 18 H 4.849349 3.460612 4.745782 4.072910 2.416862 19 H 4.382796 2.454416 4.972120 4.763462 3.065428 20 H 9.004613 7.045427 9.189825 8.397726 6.997823 21 H 9.675989 7.751307 9.838766 9.035570 7.910533 22 H 9.103386 7.623125 8.742983 7.698502 7.260999 23 H 7.513581 6.159387 7.181719 6.250781 5.893622 24 H 2.270503 0.976165 4.235219 5.127777 3.553812 16 17 18 19 20 16 H 0.000000 17 H 1.754809 0.000000 18 H 2.534067 3.084598 0.000000 19 H 3.061109 2.508145 1.775379 0.000000 20 H 6.167534 6.347465 4.591713 4.647029 0.000000 21 H 6.616967 6.620506 5.583240 5.365906 1.671441 22 H 5.261353 5.583269 5.248819 5.345295 3.488484 23 H 3.771840 3.923666 4.155941 4.074396 3.979448 24 H 4.858736 3.734556 4.393167 3.286518 7.762092 21 22 23 24 21 H 0.000000 22 H 2.666891 0.000000 23 H 3.543825 1.692440 0.000000 24 H 8.447056 8.454273 6.994793 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.146304 1.748517 0.233278 2 6 0 2.345086 0.545714 0.454596 3 6 0 0.931309 0.753516 -0.129420 4 6 0 -0.146981 -0.179019 0.415442 5 6 0 3.116888 -0.628597 -0.140053 6 8 0 -1.391219 0.331922 -0.048391 7 7 0 -2.438734 -0.516357 0.433278 8 6 0 -3.569974 -0.090159 -0.022187 9 7 0 -4.750258 -0.659892 0.466069 10 7 0 -3.747579 0.896931 -0.975754 11 8 0 4.305267 -0.620226 -0.378333 12 8 0 2.351093 -1.727537 -0.328491 13 1 0 4.132476 1.520745 0.340760 14 1 0 2.907450 2.454807 0.924801 15 1 0 2.234005 0.282268 1.526711 16 1 0 0.637832 1.781129 0.118246 17 1 0 0.971421 0.699440 -1.222657 18 1 0 -0.137250 -0.184925 1.516593 19 1 0 -0.014367 -1.209334 0.071790 20 1 0 -4.540238 -1.420944 1.104551 21 1 0 -5.363647 -0.977028 -0.280602 22 1 0 -4.536600 1.505951 -0.793550 23 1 0 -2.888691 1.400370 -1.164498 24 1 0 2.950387 -2.418868 -0.668795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5071194 0.3051588 0.2841914 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.3160321365 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -642.379144674 A.U. after 15 cycles Convg = 0.7220D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000122566 RMS 0.000028282 Step number 28 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.39D+00 RLast= 3.04D-02 DXMaxT set to 2.54D-01 Eigenvalues --- 0.00102 0.00171 0.00191 0.00424 0.00772 Eigenvalues --- 0.01554 0.01900 0.02948 0.03269 0.03458 Eigenvalues --- 0.03561 0.03818 0.04298 0.04434 0.04726 Eigenvalues --- 0.04784 0.05058 0.05447 0.05512 0.05704 Eigenvalues --- 0.05772 0.07107 0.08791 0.11416 0.12605 Eigenvalues --- 0.13714 0.15916 0.15959 0.16031 0.16095 Eigenvalues --- 0.16149 0.16498 0.17170 0.18664 0.19737 Eigenvalues --- 0.21166 0.22232 0.24452 0.24651 0.25409 Eigenvalues --- 0.26159 0.26947 0.27841 0.31282 0.32658 Eigenvalues --- 0.33536 0.34170 0.34320 0.34402 0.34492 Eigenvalues --- 0.35484 0.40954 0.43901 0.44013 0.44250 Eigenvalues --- 0.53698 0.60701 0.60984 0.61056 0.62355 Eigenvalues --- 0.68872 0.71128 0.75500 0.78265 0.80176 Eigenvalues --- 0.974561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.36896 0.92933 -0.03161 -0.55865 0.29197 Cosine: 0.999 > 0.500 Length: 1.007 GDIIS step was calculated using 5 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00318973 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76292 0.00005 0.00023 0.00001 0.00024 2.76317 R2 1.92341 -0.00000 0.00003 -0.00000 0.00002 1.92344 R3 1.92168 -0.00000 0.00005 -0.00001 0.00004 1.92172 R4 2.91718 -0.00003 -0.00024 0.00001 -0.00024 2.91694 R5 2.88348 -0.00004 0.00010 0.00004 0.00014 2.88363 R6 2.09681 -0.00004 -0.00006 -0.00002 -0.00007 2.09673 R7 2.88405 -0.00003 -0.00002 0.00000 -0.00001 2.88403 R8 2.07307 -0.00000 0.00003 -0.00000 0.00002 2.07310 R9 2.06983 0.00000 -0.00003 0.00000 -0.00003 2.06980 R10 2.68868 0.00002 -0.00014 0.00004 -0.00011 2.68858 R11 2.08098 -0.00001 -0.00000 -0.00000 -0.00001 2.08098 R12 2.06770 0.00004 0.00006 0.00000 0.00006 2.06776 R13 2.29046 0.00001 0.00001 0.00001 0.00001 2.29048 R14 2.55611 -0.00001 -0.00003 -0.00008 -0.00011 2.55600 R15 2.70493 0.00000 0.00004 -0.00002 0.00001 2.70495 R16 2.44118 -0.00000 0.00003 -0.00002 0.00001 2.44119 R17 2.64296 0.00001 -0.00003 0.00003 -0.00000 2.64295 R18 2.61519 0.00002 -0.00005 0.00004 -0.00001 2.61518 R19 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91877 R20 1.92190 0.00000 -0.00001 0.00000 -0.00000 1.92189 R21 1.91475 0.00001 0.00000 0.00000 0.00001 1.91476 R22 1.91485 0.00000 0.00001 0.00000 0.00001 1.91486 R23 1.84468 -0.00001 0.00003 -0.00000 0.00003 1.84472 A1 1.90803 0.00002 -0.00019 -0.00000 -0.00019 1.90783 A2 1.91742 -0.00000 -0.00024 0.00004 -0.00020 1.91723 A3 1.88725 -0.00001 -0.00023 0.00000 -0.00023 1.88701 A4 1.91120 0.00004 0.00008 0.00001 0.00009 1.91129 A5 1.87229 0.00005 -0.00046 0.00002 -0.00044 1.87185 A6 1.97844 -0.00002 -0.00014 -0.00002 -0.00016 1.97828 A7 2.00358 -0.00012 0.00031 -0.00007 0.00025 2.00383 A8 1.88160 0.00002 0.00015 -0.00000 0.00015 1.88175 A9 1.81776 0.00002 0.00005 0.00006 0.00011 1.81787 A10 2.01501 -0.00011 -0.00038 -0.00001 -0.00038 2.01463 A11 1.86052 0.00003 0.00027 -0.00000 0.00026 1.86079 A12 1.91497 0.00003 0.00003 -0.00001 0.00001 1.91499 A13 1.87838 0.00005 0.00003 0.00005 0.00007 1.87845 A14 1.93055 0.00002 -0.00002 -0.00002 -0.00004 1.93051 A15 1.85603 -0.00002 0.00014 -0.00001 0.00013 1.85616 A16 1.85673 0.00001 0.00010 -0.00000 0.00010 1.85683 A17 1.93267 0.00001 -0.00000 0.00002 0.00002 1.93269 A18 1.95800 -0.00002 -0.00017 0.00002 -0.00016 1.95785 A19 1.91308 0.00000 -0.00000 0.00002 0.00002 1.91310 A20 1.91958 0.00000 0.00009 -0.00007 0.00002 1.91960 A21 1.88382 -0.00000 -0.00001 0.00001 0.00000 1.88382 A22 2.17393 0.00003 -0.00039 -0.00004 -0.00043 2.17350 A23 1.97489 -0.00009 0.00038 0.00003 0.00041 1.97529 A24 2.13331 0.00006 0.00003 0.00002 0.00006 2.13337 A25 1.89384 -0.00000 0.00002 -0.00001 0.00001 1.89386 A26 1.90359 -0.00000 -0.00001 -0.00001 -0.00002 1.90357 A27 2.07319 0.00001 -0.00002 0.00001 -0.00000 2.07318 A28 2.20265 -0.00000 0.00001 -0.00002 -0.00001 2.20264 A29 2.00733 -0.00000 0.00001 0.00000 0.00001 2.00735 A30 1.92869 0.00000 -0.00006 0.00004 -0.00002 1.92866 A31 1.96027 -0.00000 0.00002 -0.00003 -0.00001 1.96026 A32 1.93124 0.00000 0.00003 -0.00003 -0.00001 1.93123 A33 1.98750 -0.00000 0.00010 -0.00007 0.00003 1.98753 A34 1.95405 -0.00000 -0.00002 0.00000 -0.00001 1.95404 A35 1.97677 -0.00000 0.00004 -0.00003 0.00001 1.97678 A36 1.85081 0.00001 -0.00005 0.00006 0.00002 1.85083 D1 -2.83098 0.00005 -0.00367 0.00052 -0.00315 -2.83413 D2 -0.64624 -0.00005 -0.00354 0.00045 -0.00308 -0.64933 D3 1.35046 0.00001 -0.00383 0.00053 -0.00330 1.34716 D4 1.38386 0.00004 -0.00313 0.00050 -0.00263 1.38123 D5 -2.71459 -0.00005 -0.00300 0.00043 -0.00257 -2.71715 D6 -0.71788 0.00000 -0.00329 0.00051 -0.00279 -0.72067 D7 -2.79462 -0.00003 -0.00145 -0.00014 -0.00159 -2.79621 D8 -0.70971 -0.00002 -0.00146 -0.00008 -0.00154 -0.71125 D9 1.29317 -0.00000 -0.00115 -0.00010 -0.00124 1.29193 D10 1.38182 -0.00005 -0.00113 -0.00012 -0.00125 1.38057 D11 -2.81645 -0.00003 -0.00114 -0.00007 -0.00120 -2.81765 D12 -0.81357 -0.00001 -0.00082 -0.00008 -0.00090 -0.81447 D13 -0.63484 -0.00002 -0.00148 -0.00016 -0.00163 -0.63648 D14 1.45007 -0.00000 -0.00149 -0.00010 -0.00159 1.44848 D15 -2.83023 0.00001 -0.00117 -0.00011 -0.00129 -2.83152 D16 0.34086 -0.00001 0.00772 -0.00038 0.00734 0.34820 D17 -2.84943 0.00004 0.00842 -0.00022 0.00820 -2.84123 D18 2.46887 0.00000 0.00769 -0.00040 0.00729 2.47615 D19 -0.72142 0.00005 0.00838 -0.00024 0.00814 -0.71328 D20 -1.76113 -0.00002 0.00808 -0.00040 0.00768 -1.75345 D21 1.33177 0.00002 0.00877 -0.00024 0.00853 1.34030 D22 2.95572 0.00002 0.00114 0.00036 0.00150 2.95721 D23 0.87815 0.00001 0.00108 0.00032 0.00140 0.87955 D24 -1.22778 0.00002 0.00121 0.00029 0.00150 -1.22628 D25 0.88065 0.00001 0.00102 0.00033 0.00135 0.88200 D26 -1.19692 0.00000 0.00096 0.00029 0.00126 -1.19566 D27 2.98035 0.00001 0.00109 0.00026 0.00135 2.98169 D28 -1.14008 -0.00000 0.00086 0.00032 0.00117 -1.13891 D29 3.06554 -0.00001 0.00080 0.00028 0.00108 3.06662 D30 0.95961 -0.00001 0.00093 0.00025 0.00117 0.96078 D31 3.13677 -0.00000 0.00014 -0.00001 0.00013 3.13691 D32 -1.05607 0.00002 0.00020 0.00002 0.00022 -1.05585 D33 1.01243 0.00001 0.00024 0.00001 0.00025 1.01268 D34 -3.09680 -0.00004 -0.00057 -0.00022 -0.00079 -3.09759 D35 -0.00262 0.00000 0.00009 -0.00007 0.00003 -0.00259 D36 -3.10116 -0.00001 0.00235 -0.00180 0.00055 -3.10062 D37 -2.99261 -0.00000 0.00023 -0.00014 0.00009 -2.99252 D38 0.15423 -0.00000 0.00016 -0.00011 0.00006 0.15429 D39 -0.07151 -0.00000 0.00006 -0.00011 -0.00004 -0.07155 D40 -2.23733 -0.00000 0.00006 -0.00007 -0.00001 -2.23734 D41 3.06541 -0.00000 0.00012 -0.00013 -0.00001 3.06540 D42 0.89959 -0.00000 0.00012 -0.00010 0.00002 0.89961 D43 -2.47025 -0.00000 0.00023 -0.00021 0.00002 -2.47023 D44 -0.19958 -0.00001 0.00035 -0.00031 0.00004 -0.19954 D45 0.67642 -0.00000 0.00017 -0.00018 -0.00001 0.67641 D46 2.94709 -0.00001 0.00029 -0.00028 0.00001 2.94710 Item Value Threshold Converged? Maximum Force 0.000123 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.014120 0.010000 NO RMS Displacement 0.003188 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462204 0.000000 3 C 2.455228 1.543579 0.000000 4 C 3.820394 2.595177 1.526165 0.000000 5 C 2.406201 1.525949 2.586104 3.340294 0.000000 6 O 4.762574 3.775913 2.361911 1.422733 4.609271 7 N 6.030727 4.900018 3.645081 2.316486 5.584890 8 C 6.969031 5.968029 4.580945 3.451941 6.708100 9 N 8.259921 7.196859 5.884973 4.628586 7.888992 10 N 7.051858 6.268077 4.756962 4.007031 7.080025 11 O 2.707451 2.427870 3.653095 4.543411 1.212069 12 O 3.608698 2.404694 2.862976 3.029945 1.352576 13 H 1.017838 2.039206 3.325597 4.605047 2.425855 14 H 1.016930 2.044984 2.811326 4.064839 3.269055 15 H 2.157551 1.109544 2.159115 2.667830 2.094703 16 H 2.512215 2.134134 1.097035 2.132296 3.467306 17 H 2.819111 2.173310 1.095291 2.169253 2.746233 18 H 4.021551 2.797138 2.175285 1.101206 3.678044 19 H 4.330913 2.964168 2.187956 1.094212 3.189596 20 H 8.360610 7.189806 6.015729 4.617131 7.796389 21 H 8.951225 7.891569 6.530238 5.322938 8.486896 22 H 7.756600 7.059786 5.559262 4.854795 7.971310 23 H 6.205745 5.544767 4.010216 3.536439 6.420136 24 H 4.267328 3.227842 3.797167 3.971532 1.874102 6 7 8 9 10 6 O 0.000000 7 N 1.431395 0.000000 8 C 2.219410 1.291824 0.000000 9 N 3.539975 2.316208 1.398590 0.000000 10 N 2.594514 2.386585 1.383893 2.346898 0.000000 11 O 5.785347 6.792661 7.900837 9.094036 8.217104 12 O 4.276751 4.995764 6.146387 7.221191 6.664629 13 H 5.664060 6.880430 7.878005 9.147731 8.014672 14 H 4.891997 6.136260 7.024040 8.280324 7.094661 15 H 3.953284 4.865237 6.019118 7.127407 6.513602 16 H 2.499748 3.853175 4.608161 5.926184 4.606771 17 H 2.663300 3.980805 4.762606 6.118019 4.728492 18 H 2.070892 2.565076 3.763082 4.754940 4.518609 19 H 2.070166 2.547355 3.728667 4.783952 4.412178 20 H 3.783905 2.384342 1.995464 1.015368 3.213791 21 H 4.188968 3.045805 2.017557 1.017022 2.570344 22 H 3.439000 3.161636 2.019158 2.514623 1.013245 23 H 2.151607 2.535556 1.997662 3.220071 1.013299 24 H 5.173347 5.817053 6.949187 7.975919 7.473871 11 12 13 14 15 11 O 0.000000 12 O 2.246637 0.000000 13 H 2.265673 3.765091 0.000000 14 H 3.620716 4.401597 1.647391 0.000000 15 H 2.952452 2.742168 2.556818 2.353368 0.000000 16 H 4.413741 3.928041 3.512153 2.499778 2.603014 17 H 3.687586 2.926240 3.621734 3.380207 3.054135 18 H 4.847808 3.462292 4.745555 4.073548 2.417411 19 H 4.381020 2.451220 4.970937 4.762394 3.064870 20 H 9.002978 7.042887 9.189789 8.398358 6.998183 21 H 9.675121 7.746185 9.839026 9.035965 7.910805 22 H 9.104486 7.617364 8.744463 7.699369 7.261908 23 H 7.515053 6.152857 7.183043 6.251055 5.894227 24 H 2.270526 0.976182 4.235763 5.128056 3.557259 16 17 18 19 20 16 H 0.000000 17 H 1.754892 0.000000 18 H 2.533646 3.084589 0.000000 19 H 3.061184 2.508368 1.775402 0.000000 20 H 6.167976 6.347117 4.591643 4.647192 0.000000 21 H 6.617873 6.619900 5.583168 5.365721 1.671435 22 H 5.262607 5.582056 5.249117 5.345036 3.488513 23 H 3.773280 3.922367 4.156090 4.073934 3.979426 24 H 4.857303 3.730913 4.394278 3.283592 7.759042 21 22 23 24 21 H 0.000000 22 H 2.666925 0.000000 23 H 3.543829 1.692452 0.000000 24 H 8.441497 8.448480 6.988527 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.148055 1.747849 0.229605 2 6 0 2.345385 0.546413 0.453910 3 6 0 0.931553 0.754707 -0.129466 4 6 0 -0.146616 -0.177118 0.416823 5 6 0 3.115857 -0.629727 -0.139037 6 8 0 -1.390911 0.332632 -0.047997 7 7 0 -2.438252 -0.515023 0.435171 8 6 0 -3.569490 -0.090310 -0.021696 9 7 0 -4.749733 -0.659365 0.467445 10 7 0 -3.747106 0.894526 -0.977578 11 8 0 4.305496 -0.624870 -0.371082 12 8 0 2.347171 -1.725328 -0.334597 13 1 0 4.133803 1.519509 0.339859 14 1 0 2.908661 2.456623 0.918427 15 1 0 2.234937 0.285326 1.526628 16 1 0 0.638580 1.782628 0.117580 17 1 0 0.971006 0.699624 -1.222659 18 1 0 -0.137010 -0.181220 1.517980 19 1 0 -0.013585 -1.207974 0.074860 20 1 0 -4.539631 -1.418881 1.107729 21 1 0 -5.362721 -0.978453 -0.278720 22 1 0 -4.536418 1.503685 -0.797087 23 1 0 -2.888318 1.397831 -1.167162 24 1 0 2.945765 -2.417862 -0.673734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5078022 0.3052201 0.2842738 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.3596417246 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) SCF Done: E(RB+HF-LYP) = -642.379145348 A.U. after 9 cycles Convg = 0.5278D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000056499 RMS 0.000008238 Step number 29 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 2.14D-02 DXMaxT set to 2.54D-01 Eigenvalues --- 0.00107 0.00164 0.00188 0.00429 0.00761 Eigenvalues --- 0.01316 0.01660 0.02907 0.03270 0.03446 Eigenvalues --- 0.03523 0.03764 0.04300 0.04413 0.04733 Eigenvalues --- 0.04781 0.05052 0.05409 0.05514 0.05699 Eigenvalues --- 0.05829 0.07115 0.08795 0.11448 0.12603 Eigenvalues --- 0.13713 0.15862 0.15951 0.16042 0.16122 Eigenvalues --- 0.16148 0.16493 0.17120 0.18638 0.19656 Eigenvalues --- 0.21517 0.22245 0.24508 0.24602 0.25359 Eigenvalues --- 0.26005 0.27005 0.27831 0.30864 0.32152 Eigenvalues --- 0.33636 0.34172 0.34315 0.34403 0.34534 Eigenvalues --- 0.35585 0.40828 0.43909 0.44018 0.44978 Eigenvalues --- 0.53854 0.60654 0.60999 0.61055 0.62208 Eigenvalues --- 0.67478 0.70175 0.75506 0.78069 0.80045 Eigenvalues --- 0.974741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 4.75398 -2.25520 -2.54948 0.72082 0.69294 DIIS coeff's: -0.54447 0.28106 -0.02057 -0.14420 0.07374 DIIS coeff's: -0.03998 0.05007 -0.01871 Cosine: 0.883 > 0.500 Length: 2.293 GDIIS step was calculated using 13 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00138307 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76317 0.00001 -0.00001 -0.00001 -0.00001 2.76315 R2 1.92344 0.00000 -0.00000 0.00000 -0.00000 1.92343 R3 1.92172 -0.00000 -0.00002 0.00000 -0.00001 1.92170 R4 2.91694 -0.00000 0.00004 0.00001 0.00005 2.91700 R5 2.88363 -0.00001 0.00001 -0.00002 -0.00001 2.88362 R6 2.09673 -0.00001 -0.00001 -0.00001 -0.00002 2.09671 R7 2.88403 -0.00001 -0.00001 -0.00005 -0.00005 2.88398 R8 2.07310 -0.00000 -0.00002 0.00001 -0.00002 2.07308 R9 2.06980 0.00000 0.00001 0.00000 0.00001 2.06981 R10 2.68858 0.00006 0.00018 0.00001 0.00019 2.68876 R11 2.08098 -0.00001 -0.00004 -0.00001 -0.00005 2.08093 R12 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 R13 2.29048 0.00001 0.00000 0.00001 0.00001 2.29049 R14 2.55600 -0.00001 -0.00004 -0.00001 -0.00005 2.55595 R15 2.70495 0.00000 -0.00003 0.00000 -0.00003 2.70492 R16 2.44119 -0.00001 -0.00003 0.00000 -0.00003 2.44116 R17 2.64295 0.00001 0.00000 0.00002 0.00002 2.64297 R18 2.61518 0.00002 0.00009 0.00001 0.00010 2.61528 R19 1.91877 -0.00000 -0.00000 -0.00000 -0.00000 1.91876 R20 1.92189 0.00000 0.00001 -0.00000 0.00001 1.92190 R21 1.91476 0.00000 0.00000 0.00001 0.00002 1.91477 R22 1.91486 -0.00000 -0.00001 0.00002 0.00001 1.91487 R23 1.84472 -0.00002 -0.00003 -0.00000 -0.00003 1.84469 A1 1.90783 0.00000 0.00003 -0.00004 -0.00001 1.90783 A2 1.91723 0.00000 0.00011 -0.00006 0.00005 1.91727 A3 1.88701 -0.00000 0.00002 -0.00001 0.00001 1.88703 A4 1.91129 0.00000 0.00001 -0.00003 -0.00002 1.91127 A5 1.87185 0.00001 0.00005 0.00000 0.00005 1.87190 A6 1.97828 -0.00000 0.00002 -0.00004 -0.00002 1.97826 A7 2.00383 -0.00002 -0.00012 0.00002 -0.00009 2.00373 A8 1.88175 0.00000 -0.00000 0.00002 0.00002 1.88177 A9 1.81787 0.00000 0.00004 0.00002 0.00006 1.81793 A10 2.01463 -0.00001 0.00002 -0.00000 0.00002 2.01465 A11 1.86079 0.00000 -0.00002 -0.00001 -0.00003 1.86076 A12 1.91499 0.00000 -0.00000 0.00000 -0.00000 1.91498 A13 1.87845 0.00000 0.00007 -0.00003 0.00004 1.87850 A14 1.93051 0.00000 -0.00004 0.00002 -0.00002 1.93049 A15 1.85616 -0.00000 -0.00004 0.00002 -0.00002 1.85614 A16 1.85683 -0.00000 -0.00002 -0.00001 -0.00002 1.85680 A17 1.93269 0.00001 0.00007 -0.00001 0.00005 1.93274 A18 1.95785 0.00000 0.00004 -0.00001 0.00003 1.95788 A19 1.91310 -0.00000 -0.00006 -0.00002 -0.00008 1.91302 A20 1.91960 -0.00000 -0.00009 0.00004 -0.00005 1.91955 A21 1.88382 -0.00000 0.00005 0.00000 0.00005 1.88387 A22 2.17350 0.00000 0.00007 -0.00002 0.00005 2.17355 A23 1.97529 -0.00001 -0.00008 0.00003 -0.00006 1.97524 A24 2.13337 0.00001 0.00001 -0.00001 0.00001 2.13337 A25 1.89386 -0.00000 -0.00004 -0.00003 -0.00007 1.89379 A26 1.90357 0.00001 0.00005 0.00001 0.00005 1.90362 A27 2.07318 0.00000 0.00006 -0.00001 0.00005 2.07323 A28 2.20264 0.00000 -0.00002 0.00002 -0.00000 2.20264 A29 2.00735 -0.00001 -0.00003 -0.00001 -0.00005 2.00730 A30 1.92866 0.00000 0.00010 -0.00007 0.00004 1.92870 A31 1.96026 -0.00000 -0.00002 -0.00001 -0.00003 1.96023 A32 1.93123 -0.00000 0.00004 -0.00005 -0.00001 1.93122 A33 1.98753 -0.00001 -0.00015 -0.00003 -0.00017 1.98736 A34 1.95404 -0.00000 -0.00008 -0.00000 -0.00008 1.95396 A35 1.97678 -0.00000 -0.00007 -0.00004 -0.00011 1.97667 A36 1.85083 0.00000 0.00001 0.00001 0.00002 1.85085 D1 -2.83413 0.00001 0.00107 -0.00006 0.00101 -2.83312 D2 -0.64933 -0.00000 0.00097 -0.00005 0.00092 -0.64840 D3 1.34716 0.00000 0.00105 -0.00004 0.00101 1.34817 D4 1.38123 0.00001 0.00096 0.00001 0.00097 1.38220 D5 -2.71715 -0.00000 0.00086 0.00002 0.00088 -2.71627 D6 -0.72067 0.00000 0.00094 0.00004 0.00097 -0.71969 D7 -2.79621 -0.00000 0.00029 -0.00006 0.00023 -2.79598 D8 -0.71125 -0.00000 0.00038 -0.00011 0.00028 -0.71098 D9 1.29193 -0.00000 0.00033 -0.00009 0.00024 1.29217 D10 1.38057 -0.00001 0.00029 -0.00006 0.00023 1.38081 D11 -2.81765 -0.00000 0.00038 -0.00010 0.00028 -2.81737 D12 -0.81447 -0.00000 0.00033 -0.00008 0.00025 -0.81422 D13 -0.63648 -0.00000 0.00032 -0.00012 0.00020 -0.63627 D14 1.44848 -0.00000 0.00041 -0.00016 0.00025 1.44873 D15 -2.83152 -0.00000 0.00035 -0.00014 0.00022 -2.83131 D16 0.34820 0.00000 -0.00103 0.00023 -0.00080 0.34740 D17 -2.84123 0.00000 -0.00101 0.00018 -0.00082 -2.84205 D18 2.47615 -0.00000 -0.00105 0.00020 -0.00085 2.47530 D19 -0.71328 0.00000 -0.00102 0.00016 -0.00087 -0.71414 D20 -1.75345 -0.00000 -0.00109 0.00025 -0.00083 -1.75429 D21 1.34030 0.00000 -0.00106 0.00021 -0.00085 1.33945 D22 2.95721 0.00000 0.00073 -0.00029 0.00044 2.95766 D23 0.87955 0.00000 0.00078 -0.00026 0.00052 0.88007 D24 -1.22628 0.00000 0.00064 -0.00024 0.00039 -1.22589 D25 0.88200 0.00000 0.00069 -0.00026 0.00044 0.88244 D26 -1.19566 0.00000 0.00074 -0.00022 0.00051 -1.19515 D27 2.98169 -0.00000 0.00060 -0.00021 0.00038 2.98208 D28 -1.13891 -0.00000 0.00071 -0.00027 0.00044 -1.13847 D29 3.06662 0.00000 0.00076 -0.00024 0.00052 3.06713 D30 0.96078 -0.00000 0.00062 -0.00023 0.00039 0.96117 D31 3.13691 0.00001 0.00161 0.00017 0.00178 3.13869 D32 -1.05585 0.00001 0.00165 0.00014 0.00179 -1.05406 D33 1.01268 0.00001 0.00163 0.00015 0.00178 1.01446 D34 -3.09759 -0.00000 -0.00012 0.00002 -0.00009 -3.09768 D35 -0.00259 -0.00000 -0.00009 -0.00002 -0.00011 -0.00270 D36 -3.10062 -0.00002 -0.00226 -0.00027 -0.00254 -3.10315 D37 -2.99252 -0.00000 -0.00028 0.00001 -0.00027 -2.99279 D38 0.15429 -0.00000 -0.00021 0.00004 -0.00018 0.15411 D39 -0.07155 -0.00000 -0.00029 0.00001 -0.00028 -0.07182 D40 -2.23734 -0.00000 -0.00040 0.00013 -0.00027 -2.23761 D41 3.06540 -0.00000 -0.00034 -0.00001 -0.00036 3.06504 D42 0.89961 -0.00000 -0.00046 0.00011 -0.00035 0.89926 D43 -2.47023 -0.00000 -0.00008 -0.00004 -0.00012 -2.47035 D44 -0.19954 -0.00001 -0.00039 -0.00012 -0.00050 -0.20004 D45 0.67641 -0.00000 -0.00002 -0.00001 -0.00003 0.67638 D46 2.94710 -0.00001 -0.00033 -0.00009 -0.00042 2.94668 Item Value Threshold Converged? Maximum Force 0.000056 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.006150 0.010000 YES RMS Displacement 0.001383 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4622 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0178 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0169 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5436 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5259 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5262 -DE/DX = 0.0 ! ! R8 R(3,16) 1.097 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0953 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4227 -DE/DX = 0.0001 ! ! R11 R(4,18) 1.1012 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0942 -DE/DX = 0.0 ! ! R13 R(5,11) 1.2121 -DE/DX = 0.0 ! ! R14 R(5,12) 1.3526 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4314 -DE/DX = 0.0 ! ! R16 R(7,8) 1.2918 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R18 R(8,10) 1.3839 -DE/DX = 0.0 ! ! R19 R(9,20) 1.0154 -DE/DX = 0.0 ! ! R20 R(9,21) 1.017 -DE/DX = 0.0 ! ! R21 R(10,22) 1.0132 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0133 -DE/DX = 0.0 ! ! R23 R(12,24) 0.9762 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.3108 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.849 -DE/DX = 0.0 ! ! A3 A(13,1,14) 108.1179 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.5087 -DE/DX = 0.0 ! ! A5 A(1,2,5) 107.249 -DE/DX = 0.0 ! ! A6 A(1,2,15) 113.347 -DE/DX = 0.0 ! ! A7 A(3,2,5) 114.8108 -DE/DX = 0.0 ! ! A8 A(3,2,15) 107.8166 -DE/DX = 0.0 ! ! A9 A(5,2,15) 104.1566 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.4296 -DE/DX = 0.0 ! ! A11 A(2,3,16) 106.6152 -DE/DX = 0.0 ! ! A12 A(2,3,17) 109.7206 -DE/DX = 0.0 ! ! A13 A(4,3,16) 107.6275 -DE/DX = 0.0 ! ! A14 A(4,3,17) 110.61 -DE/DX = 0.0 ! ! A15 A(16,3,17) 106.3501 -DE/DX = 0.0 ! ! A16 A(3,4,6) 106.3885 -DE/DX = 0.0 ! ! A17 A(3,4,18) 110.7349 -DE/DX = 0.0 ! ! A18 A(3,4,19) 112.1764 -DE/DX = 0.0 ! ! A19 A(6,4,18) 109.6126 -DE/DX = 0.0 ! ! A20 A(6,4,19) 109.9848 -DE/DX = 0.0 ! ! A21 A(18,4,19) 107.9349 -DE/DX = 0.0 ! ! A22 A(2,5,11) 124.5324 -DE/DX = 0.0 ! ! A23 A(2,5,12) 113.176 -DE/DX = 0.0 ! ! A24 A(11,5,12) 122.2329 -DE/DX = 0.0 ! ! A25 A(4,6,7) 108.5099 -DE/DX = 0.0 ! ! A26 A(6,7,8) 109.0665 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.7847 -DE/DX = 0.0 ! ! A28 A(7,8,10) 126.2022 -DE/DX = 0.0 ! ! A29 A(9,8,10) 115.0124 -DE/DX = 0.0 ! ! A30 A(8,9,20) 110.5043 -DE/DX = 0.0 ! ! A31 A(8,9,21) 112.3147 -DE/DX = 0.0 ! ! A32 A(20,9,21) 110.6513 -DE/DX = 0.0 ! ! A33 A(8,10,22) 113.8771 -DE/DX = 0.0 ! ! A34 A(8,10,23) 111.9581 -DE/DX = 0.0 ! ! A35 A(22,10,23) 113.2613 -DE/DX = 0.0 ! ! A36 A(5,12,24) 106.0447 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -162.3838 -DE/DX = 0.0 ! ! D2 D(13,1,2,5) -37.2036 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) 77.1866 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 79.1385 -DE/DX = 0.0 ! ! D5 D(14,1,2,5) -155.6814 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) -41.2912 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -160.2111 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -40.7518 -DE/DX = 0.0 ! ! D9 D(1,2,3,17) 74.0221 -DE/DX = 0.0 ! ! D10 D(5,2,3,4) 79.101 -DE/DX = 0.0 ! ! D11 D(5,2,3,16) -161.4397 -DE/DX = 0.0 ! ! D12 D(5,2,3,17) -46.6657 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) -36.4674 -DE/DX = 0.0 ! ! D14 D(15,2,3,16) 82.9919 -DE/DX = 0.0 ! ! D15 D(15,2,3,17) -162.2342 -DE/DX = 0.0 ! ! D16 D(1,2,5,11) 19.9505 -DE/DX = 0.0 ! ! D17 D(1,2,5,12) -162.7904 -DE/DX = 0.0 ! ! D18 D(3,2,5,11) 141.873 -DE/DX = 0.0 ! ! D19 D(3,2,5,12) -40.8679 -DE/DX = 0.0 ! ! D20 D(15,2,5,11) -100.4655 -DE/DX = 0.0 ! ! D21 D(15,2,5,12) 76.7936 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) 169.4359 -DE/DX = 0.0 ! ! D23 D(2,3,4,18) 50.3947 -DE/DX = 0.0 ! ! D24 D(2,3,4,19) -70.2606 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) 50.5351 -DE/DX = 0.0 ! ! D26 D(16,3,4,18) -68.5062 -DE/DX = 0.0 ! ! D27 D(16,3,4,19) 170.8385 -DE/DX = 0.0 ! ! D28 D(17,3,4,6) -65.2546 -DE/DX = 0.0 ! ! D29 D(17,3,4,18) 175.7042 -DE/DX = 0.0 ! ! D30 D(17,3,4,19) 55.0489 -DE/DX = 0.0 ! ! D31 D(3,4,6,7) 179.7315 -DE/DX = 0.0 ! ! D32 D(18,4,6,7) -60.4956 -DE/DX = 0.0 ! ! D33 D(19,4,6,7) 58.0223 -DE/DX = 0.0 ! ! D34 D(2,5,12,24) -177.479 -DE/DX = 0.0 ! ! D35 D(11,5,12,24) -0.1482 -DE/DX = 0.0 ! ! D36 D(4,6,7,8) -177.6522 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -171.4589 -DE/DX = 0.0 ! ! D38 D(6,7,8,10) 8.8401 -DE/DX = 0.0 ! ! D39 D(7,8,9,20) -4.0995 -DE/DX = 0.0 ! ! D40 D(7,8,9,21) -128.1901 -DE/DX = 0.0 ! ! D41 D(10,8,9,20) 175.6343 -DE/DX = 0.0 ! ! D42 D(10,8,9,21) 51.5437 -DE/DX = 0.0 ! ! D43 D(7,8,10,22) -141.5339 -DE/DX = 0.0 ! ! D44 D(7,8,10,23) -11.4327 -DE/DX = 0.0 ! ! D45 D(9,8,10,22) 38.7553 -DE/DX = 0.0 ! ! D46 D(9,8,10,23) 168.8564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462204 0.000000 3 C 2.455228 1.543579 0.000000 4 C 3.820394 2.595177 1.526165 0.000000 5 C 2.406201 1.525949 2.586104 3.340294 0.000000 6 O 4.762574 3.775913 2.361911 1.422733 4.609271 7 N 6.030727 4.900018 3.645081 2.316486 5.584890 8 C 6.969031 5.968029 4.580945 3.451941 6.708100 9 N 8.259921 7.196859 5.884973 4.628586 7.888992 10 N 7.051858 6.268077 4.756962 4.007031 7.080025 11 O 2.707451 2.427870 3.653095 4.543411 1.212069 12 O 3.608698 2.404694 2.862976 3.029945 1.352576 13 H 1.017838 2.039206 3.325597 4.605047 2.425855 14 H 1.016930 2.044984 2.811326 4.064839 3.269055 15 H 2.157551 1.109544 2.159115 2.667830 2.094703 16 H 2.512215 2.134134 1.097035 2.132296 3.467306 17 H 2.819111 2.173310 1.095291 2.169253 2.746233 18 H 4.021551 2.797138 2.175285 1.101206 3.678044 19 H 4.330913 2.964168 2.187956 1.094212 3.189596 20 H 8.360610 7.189806 6.015729 4.617131 7.796389 21 H 8.951225 7.891569 6.530238 5.322938 8.486896 22 H 7.756600 7.059786 5.559262 4.854795 7.971310 23 H 6.205745 5.544767 4.010216 3.536439 6.420136 24 H 4.267328 3.227842 3.797167 3.971532 1.874102 6 7 8 9 10 6 O 0.000000 7 N 1.431395 0.000000 8 C 2.219410 1.291824 0.000000 9 N 3.539975 2.316208 1.398590 0.000000 10 N 2.594514 2.386585 1.383893 2.346898 0.000000 11 O 5.785347 6.792661 7.900837 9.094036 8.217104 12 O 4.276751 4.995764 6.146387 7.221191 6.664629 13 H 5.664060 6.880430 7.878005 9.147731 8.014672 14 H 4.891997 6.136260 7.024040 8.280324 7.094661 15 H 3.953284 4.865237 6.019118 7.127407 6.513602 16 H 2.499748 3.853175 4.608161 5.926184 4.606771 17 H 2.663300 3.980805 4.762606 6.118019 4.728492 18 H 2.070892 2.565076 3.763082 4.754940 4.518609 19 H 2.070166 2.547355 3.728667 4.783952 4.412178 20 H 3.783905 2.384342 1.995464 1.015368 3.213791 21 H 4.188968 3.045805 2.017557 1.017022 2.570344 22 H 3.439000 3.161636 2.019158 2.514623 1.013245 23 H 2.151607 2.535556 1.997662 3.220071 1.013299 24 H 5.173347 5.817053 6.949187 7.975919 7.473871 11 12 13 14 15 11 O 0.000000 12 O 2.246637 0.000000 13 H 2.265673 3.765091 0.000000 14 H 3.620716 4.401597 1.647391 0.000000 15 H 2.952452 2.742168 2.556818 2.353368 0.000000 16 H 4.413741 3.928041 3.512153 2.499778 2.603014 17 H 3.687586 2.926240 3.621734 3.380207 3.054135 18 H 4.847808 3.462292 4.745555 4.073548 2.417411 19 H 4.381020 2.451220 4.970937 4.762394 3.064870 20 H 9.002978 7.042887 9.189789 8.398358 6.998183 21 H 9.675121 7.746185 9.839026 9.035965 7.910805 22 H 9.104486 7.617364 8.744463 7.699369 7.261908 23 H 7.515053 6.152857 7.183043 6.251055 5.894227 24 H 2.270526 0.976182 4.235763 5.128056 3.557259 16 17 18 19 20 16 H 0.000000 17 H 1.754892 0.000000 18 H 2.533646 3.084589 0.000000 19 H 3.061184 2.508368 1.775402 0.000000 20 H 6.167976 6.347117 4.591643 4.647192 0.000000 21 H 6.617873 6.619900 5.583168 5.365721 1.671435 22 H 5.262607 5.582056 5.249117 5.345036 3.488513 23 H 3.773280 3.922367 4.156090 4.073934 3.979426 24 H 4.857303 3.730913 4.394278 3.283592 7.759042 21 22 23 24 21 H 0.000000 22 H 2.666925 0.000000 23 H 3.543829 1.692452 0.000000 24 H 8.441497 8.448480 6.988527 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.148055 1.747849 0.229605 2 6 0 2.345385 0.546413 0.453910 3 6 0 0.931553 0.754707 -0.129466 4 6 0 -0.146616 -0.177118 0.416823 5 6 0 3.115857 -0.629727 -0.139037 6 8 0 -1.390911 0.332632 -0.047997 7 7 0 -2.438252 -0.515023 0.435171 8 6 0 -3.569490 -0.090310 -0.021696 9 7 0 -4.749733 -0.659365 0.467445 10 7 0 -3.747106 0.894526 -0.977578 11 8 0 4.305496 -0.624870 -0.371082 12 8 0 2.347171 -1.725328 -0.334597 13 1 0 4.133803 1.519509 0.339859 14 1 0 2.908661 2.456623 0.918427 15 1 0 2.234937 0.285326 1.526628 16 1 0 0.638580 1.782628 0.117580 17 1 0 0.971006 0.699624 -1.222659 18 1 0 -0.137010 -0.181220 1.517980 19 1 0 -0.013585 -1.207974 0.074860 20 1 0 -4.539631 -1.418881 1.107729 21 1 0 -5.362721 -0.978453 -0.278720 22 1 0 -4.536418 1.503685 -0.797087 23 1 0 -2.888318 1.397831 -1.167162 24 1 0 2.945765 -2.417862 -0.673734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5078022 0.3052201 0.2842738 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20417 -19.16280 -19.14577 -14.34348 -14.34276 Alpha occ. eigenvalues -- -14.33808 -14.31331 -10.32474 -10.27224 -10.23517 Alpha occ. eigenvalues -- -10.21813 -10.18460 -1.11284 -1.05427 -1.02142 Alpha occ. eigenvalues -- -0.95666 -0.89056 -0.87190 -0.81992 -0.75767 Alpha occ. eigenvalues -- -0.68832 -0.61902 -0.58500 -0.58170 -0.53502 Alpha occ. eigenvalues -- -0.52803 -0.51920 -0.49081 -0.48115 -0.46643 Alpha occ. eigenvalues -- -0.45784 -0.44557 -0.43713 -0.43445 -0.41221 Alpha occ. eigenvalues -- -0.40128 -0.38486 -0.36695 -0.35433 -0.34468 Alpha occ. eigenvalues -- -0.32382 -0.29805 -0.28210 -0.27198 -0.26352 Alpha occ. eigenvalues -- -0.23758 -0.19701 Alpha virt. eigenvalues -- 0.00403 0.05235 0.06895 0.07781 0.09043 Alpha virt. eigenvalues -- 0.09406 0.12910 0.13552 0.13774 0.14483 Alpha virt. eigenvalues -- 0.15242 0.16405 0.17216 0.18084 0.20632 Alpha virt. eigenvalues -- 0.21707 0.22690 0.25117 0.26500 0.28653 Alpha virt. eigenvalues -- 0.30070 0.32692 0.36687 0.37455 0.42810 Alpha virt. eigenvalues -- 0.52102 0.52739 0.54441 0.56059 0.58216 Alpha virt. eigenvalues -- 0.59980 0.61238 0.62022 0.63621 0.65120 Alpha virt. eigenvalues -- 0.66462 0.67272 0.67494 0.68186 0.69489 Alpha virt. eigenvalues -- 0.70629 0.72836 0.73243 0.74636 0.75678 Alpha virt. eigenvalues -- 0.78042 0.79057 0.79911 0.82891 0.83623 Alpha virt. eigenvalues -- 0.84509 0.85505 0.87431 0.87920 0.88190 Alpha virt. eigenvalues -- 0.88725 0.89921 0.90273 0.92013 0.92992 Alpha virt. eigenvalues -- 0.93216 0.93896 0.94519 0.95613 0.98228 Alpha virt. eigenvalues -- 1.01130 1.04441 1.05208 1.06971 1.07708 Alpha virt. eigenvalues -- 1.10484 1.13414 1.15505 1.22365 1.27552 Alpha virt. eigenvalues -- 1.29525 1.30627 1.35356 1.35681 1.37259 Alpha virt. eigenvalues -- 1.38809 1.40584 1.43395 1.44686 1.46711 Alpha virt. eigenvalues -- 1.50235 1.53879 1.57176 1.60055 1.64628 Alpha virt. eigenvalues -- 1.66509 1.70442 1.73367 1.76454 1.77655 Alpha virt. eigenvalues -- 1.79151 1.79882 1.80940 1.81791 1.85359 Alpha virt. eigenvalues -- 1.86903 1.88664 1.89917 1.92766 1.93470 Alpha virt. eigenvalues -- 1.98077 1.98430 1.99272 2.02195 2.03999 Alpha virt. eigenvalues -- 2.05855 2.10811 2.13226 2.15669 2.17658 Alpha virt. eigenvalues -- 2.19197 2.21617 2.24751 2.27373 2.29571 Alpha virt. eigenvalues -- 2.35257 2.36060 2.38775 2.39691 2.42900 Alpha virt. eigenvalues -- 2.43564 2.46951 2.51774 2.52526 2.55664 Alpha virt. eigenvalues -- 2.60597 2.60860 2.61670 2.63626 2.67889 Alpha virt. eigenvalues -- 2.70578 2.73534 2.81076 2.83768 2.88878 Alpha virt. eigenvalues -- 2.89462 2.98309 3.07837 3.10648 3.18752 Alpha virt. eigenvalues -- 3.77827 3.79510 3.86539 3.87536 3.89666 Alpha virt. eigenvalues -- 4.02499 4.12404 4.25073 4.28432 4.32724 Alpha virt. eigenvalues -- 4.49747 4.60471 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.726698 2 C -0.063340 3 C -0.272916 4 C 0.017001 5 C 0.592312 6 O -0.447786 7 N -0.269495 8 C 0.600792 9 N -0.751713 10 N -0.753720 11 O -0.467875 12 O -0.560655 13 H 0.320926 14 H 0.298211 15 H 0.148278 16 H 0.149997 17 H 0.159947 18 H 0.119863 19 H 0.156395 20 H 0.332871 21 H 0.323875 22 H 0.328211 23 H 0.352501 24 H 0.413017 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.107561 2 C 0.084939 3 C 0.037027 4 C 0.293258 5 C 0.592312 6 O -0.447786 7 N -0.269495 8 C 0.600792 9 N -0.094967 10 N -0.073007 11 O -0.467875 12 O -0.147638 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3669.2867 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1332 Y= -0.3030 Z= 0.8066 Tot= 2.3006 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H12N4O3\MILO\20-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_canavanine_3602\\0,1\N,3.29510931 5,-1.2895531373,0.7051614768\C,1.8927697993,-1.5148874502,0.3577295937 \C,1.1833844442,-0.1567831824,0.170750074\C,-0.3389267248,-0.193041024 1,0.2728962705\C,1.8706628099,-2.4230130314,-0.8683774375\O,-0.7702524 163,1.1617979999,0.3232907152\N,-2.1986687582,1.1808848376,0.413595997 3\C,-2.6053786784,2.4070101794,0.4101102542\N,-3.9538291324,2.67000365 75,0.671970493\N,-1.8285998362,3.525140565,0.1620002098\O,2.7927656003 ,-3.1275739882,-1.2182782684\O,0.6822954679,-2.416469739,-1.5142897851 \H,3.823447649,-2.1443994288,0.5436346482\H,3.3726790251,-1.0513061932 ,1.6907410245\H,1.3350964516,-2.0859208166,1.1284497449\H,1.5540364998 ,0.5027271194,0.9651986509\H,1.495566552,0.295930472,-0.7764851061\H,- 0.6558861144,-0.7161608542,1.1886132884\H,-0.7982091251,-0.7002060644, -0.5810026072\H,-4.472293046,1.8028086421,0.7726657322\H,-4.3773343864 ,3.2605542935,-0.039525298\H,-2.0594924092,4.3221861622,0.7434403531\H ,-0.8393039353,3.305933051,0.1579799087\H,0.770072605,-3.0552249725,-2 .2472414025\\Version=IA64L-G03RevC.02\State=1-A\HF=-642.3791453\RMSD=5 .278e-09\RMSF=1.404e-05\Dipole=-0.7688153,0.3606441,0.3132563\PG=C01 [ X(C5H12N4O3)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 13 minutes 26.4 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 23:19:21 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9067.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12661. 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 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- L_canavanine_3602 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,3.295109315,-1.2895531373,0.7051614768 C,0,1.8927697993,-1.5148874502,0.3577295937 C,0,1.1833844442,-0.1567831824,0.170750074 C,0,-0.3389267248,-0.1930410241,0.2728962705 C,0,1.8706628099,-2.4230130314,-0.8683774375 O,0,-0.7702524163,1.1617979999,0.3232907152 N,0,-2.1986687582,1.1808848376,0.4135959973 C,0,-2.6053786784,2.4070101794,0.4101102542 N,0,-3.9538291324,2.6700036575,0.671970493 N,0,-1.8285998362,3.525140565,0.1620002098 O,0,2.7927656003,-3.1275739882,-1.2182782684 O,0,0.6822954679,-2.416469739,-1.5142897851 H,0,3.823447649,-2.1443994288,0.5436346482 H,0,3.3726790251,-1.0513061932,1.6907410245 H,0,1.3350964516,-2.0859208166,1.1284497449 H,0,1.5540364998,0.5027271194,0.9651986509 H,0,1.495566552,0.295930472,-0.7764851061 H,0,-0.6558861144,-0.7161608542,1.1886132884 H,0,-0.7982091251,-0.7002060644,-0.5810026072 H,0,-4.472293046,1.8028086421,0.7726657322 H,0,-4.3773343864,3.2605542935,-0.039525298 H,0,-2.0594924092,4.3221861622,0.7434403531 H,0,-0.8393039353,3.305933051,0.1579799087 H,0,0.770072605,-3.0552249725,-2.2472414025 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462204 0.000000 3 C 2.455228 1.543579 0.000000 4 C 3.820394 2.595177 1.526165 0.000000 5 C 2.406201 1.525949 2.586104 3.340294 0.000000 6 O 4.762574 3.775913 2.361911 1.422733 4.609271 7 N 6.030727 4.900018 3.645081 2.316486 5.584890 8 C 6.969031 5.968029 4.580945 3.451941 6.708100 9 N 8.259921 7.196859 5.884973 4.628586 7.888992 10 N 7.051858 6.268077 4.756962 4.007031 7.080025 11 O 2.707451 2.427870 3.653095 4.543411 1.212069 12 O 3.608698 2.404694 2.862976 3.029945 1.352576 13 H 1.017838 2.039206 3.325597 4.605047 2.425855 14 H 1.016930 2.044984 2.811326 4.064839 3.269055 15 H 2.157551 1.109544 2.159115 2.667830 2.094703 16 H 2.512215 2.134134 1.097035 2.132296 3.467306 17 H 2.819111 2.173310 1.095291 2.169253 2.746233 18 H 4.021551 2.797138 2.175285 1.101206 3.678044 19 H 4.330913 2.964168 2.187956 1.094212 3.189596 20 H 8.360610 7.189806 6.015729 4.617131 7.796389 21 H 8.951225 7.891569 6.530238 5.322938 8.486896 22 H 7.756600 7.059786 5.559262 4.854795 7.971310 23 H 6.205745 5.544767 4.010216 3.536439 6.420136 24 H 4.267328 3.227842 3.797167 3.971532 1.874102 6 7 8 9 10 6 O 0.000000 7 N 1.431395 0.000000 8 C 2.219410 1.291824 0.000000 9 N 3.539975 2.316208 1.398590 0.000000 10 N 2.594514 2.386585 1.383893 2.346898 0.000000 11 O 5.785347 6.792661 7.900837 9.094036 8.217104 12 O 4.276751 4.995764 6.146387 7.221191 6.664629 13 H 5.664060 6.880430 7.878005 9.147731 8.014672 14 H 4.891997 6.136260 7.024040 8.280324 7.094661 15 H 3.953284 4.865237 6.019118 7.127407 6.513602 16 H 2.499748 3.853175 4.608161 5.926184 4.606771 17 H 2.663300 3.980805 4.762606 6.118019 4.728492 18 H 2.070892 2.565076 3.763082 4.754940 4.518609 19 H 2.070166 2.547355 3.728667 4.783952 4.412178 20 H 3.783905 2.384342 1.995464 1.015368 3.213791 21 H 4.188968 3.045805 2.017557 1.017022 2.570344 22 H 3.439000 3.161636 2.019158 2.514623 1.013245 23 H 2.151607 2.535556 1.997662 3.220071 1.013299 24 H 5.173347 5.817053 6.949187 7.975919 7.473871 11 12 13 14 15 11 O 0.000000 12 O 2.246637 0.000000 13 H 2.265673 3.765091 0.000000 14 H 3.620716 4.401597 1.647391 0.000000 15 H 2.952452 2.742168 2.556818 2.353368 0.000000 16 H 4.413741 3.928041 3.512153 2.499778 2.603014 17 H 3.687586 2.926240 3.621734 3.380207 3.054135 18 H 4.847808 3.462292 4.745555 4.073548 2.417411 19 H 4.381020 2.451220 4.970937 4.762394 3.064870 20 H 9.002978 7.042887 9.189789 8.398358 6.998183 21 H 9.675121 7.746185 9.839026 9.035965 7.910805 22 H 9.104486 7.617364 8.744463 7.699369 7.261908 23 H 7.515053 6.152857 7.183043 6.251055 5.894227 24 H 2.270526 0.976182 4.235763 5.128056 3.557259 16 17 18 19 20 16 H 0.000000 17 H 1.754892 0.000000 18 H 2.533646 3.084589 0.000000 19 H 3.061184 2.508368 1.775402 0.000000 20 H 6.167976 6.347117 4.591643 4.647192 0.000000 21 H 6.617873 6.619900 5.583168 5.365721 1.671435 22 H 5.262607 5.582056 5.249117 5.345036 3.488513 23 H 3.773280 3.922367 4.156090 4.073934 3.979426 24 H 4.857303 3.730913 4.394278 3.283592 7.759042 21 22 23 24 21 H 0.000000 22 H 2.666925 0.000000 23 H 3.543829 1.692452 0.000000 24 H 8.441497 8.448480 6.988527 0.000000 Framework group C1[X(C5H12N4O3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.148055 1.747849 0.229605 2 6 0 2.345385 0.546413 0.453910 3 6 0 0.931553 0.754707 -0.129466 4 6 0 -0.146616 -0.177118 0.416823 5 6 0 3.115857 -0.629727 -0.139037 6 8 0 -1.390911 0.332632 -0.047997 7 7 0 -2.438252 -0.515023 0.435171 8 6 0 -3.569490 -0.090310 -0.021696 9 7 0 -4.749733 -0.659365 0.467445 10 7 0 -3.747106 0.894526 -0.977578 11 8 0 4.305496 -0.624870 -0.371082 12 8 0 2.347171 -1.725328 -0.334597 13 1 0 4.133803 1.519509 0.339859 14 1 0 2.908661 2.456623 0.918427 15 1 0 2.234937 0.285326 1.526628 16 1 0 0.638580 1.782628 0.117580 17 1 0 0.971006 0.699624 -1.222659 18 1 0 -0.137010 -0.181220 1.517980 19 1 0 -0.013585 -1.207974 0.074860 20 1 0 -4.539631 -1.418881 1.107729 21 1 0 -5.362721 -0.978453 -0.278720 22 1 0 -4.536418 1.503685 -0.797087 23 1 0 -2.888318 1.397831 -1.167162 24 1 0 2.945765 -2.417862 -0.673734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5078022 0.3052201 0.2842738 168 basis functions, 252 primitive gaussians, 168 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 714.3596417246 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) SCF Done: E(RPBE+HF-PBE) = -638.203820920 A.U. after 12 cycles Convg = 0.8334D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 168 NOA= 47 NOB= 47 NVA= 121 NVB= 121 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 243.7896 Anisotropy = 39.8048 XX= 261.7487 YX= -15.8501 ZX= -11.9120 XY= 6.6756 YY= 265.1042 ZY= 12.4571 XZ= -13.7533 YZ= -3.4633 ZZ= 204.5159 Eigenvalues: 201.5828 259.4598 270.3261 2 C Isotropic = 156.9423 Anisotropy = 22.4396 XX= 154.7385 YX= 7.0052 ZX= 5.9382 XY= 8.1299 YY= 168.3489 ZY= -2.8189 XZ= 7.7005 YZ= 1.1157 ZZ= 147.7395 Eigenvalues: 142.6447 156.2802 171.9020 3 C Isotropic = 173.2239 Anisotropy = 34.4020 XX= 193.7985 YX= 6.2639 ZX= 7.6977 XY= 6.7670 YY= 173.8508 ZY= -10.9412 XZ= 6.9007 YZ= -10.0578 ZZ= 152.0223 Eigenvalues: 146.0060 177.5070 196.1586 4 C Isotropic = 141.1855 Anisotropy = 68.9017 XX= 181.7284 YX= -11.0324 ZX= 14.2774 XY= -9.6233 YY= 121.3401 ZY= -10.7954 XZ= 13.6242 YZ= -10.7096 ZZ= 120.4878 Eigenvalues: 110.0084 126.4280 187.1199 5 C Isotropic = 48.4908 Anisotropy = 87.3450 XX= 78.1107 YX= -33.5879 ZX= -4.3188 XY= -12.9744 YY= -26.5041 ZY= -41.2280 XZ= 5.2318 YZ= -34.6643 ZZ= 93.8657 Eigenvalues: -41.6104 80.3620 106.7207 6 O Isotropic = 207.9518 Anisotropy = 209.3566 XX= 215.3383 YX= 98.1565 ZX= -65.3570 XY= 120.9826 YY= 229.0036 ZY= -9.7911 XZ= -60.9863 YZ= -9.0448 ZZ= 179.5134 Eigenvalues: 92.0358 184.2966 347.5229 7 N Isotropic = 10.9345 Anisotropy = 120.4168 XX= -36.9708 YX= -35.6687 ZX= 6.6900 XY= -19.2121 YY= 27.7432 ZY= 47.0563 XZ= 32.0843 YZ= 64.4664 ZZ= 42.0312 Eigenvalues: -63.5117 5.1030 91.2124 8 C Isotropic = 73.6281 Anisotropy = 98.4375 XX= 57.5800 YX= -60.6883 ZX= 44.0196 XY= -19.9331 YY= 76.8062 ZY= 53.7158 XZ= 14.9450 YZ= 60.0493 ZZ= 86.4982 Eigenvalues: -11.3039 92.9351 139.2531 9 N Isotropic = 226.6661 Anisotropy = 70.2905 XX= 235.3055 YX= 33.7221 ZX= -30.2056 XY= 31.7952 YY= 223.2578 ZY= -1.6012 XZ= -13.2452 YZ= -20.5530 ZZ= 221.4349 Eigenvalues: 194.4203 212.0515 273.5264 10 N Isotropic = 219.3233 Anisotropy = 53.2325 XX= 172.4921 YX= 2.0029 ZX= 7.5751 XY= -16.8200 YY= 243.8667 ZY= -6.5411 XZ= -14.5868 YZ= -17.2540 ZZ= 241.6111 Eigenvalues: 171.4079 231.7504 254.8117 11 O Isotropic = -51.3652 Anisotropy = 549.3018 XX= -242.8218 YX= -66.3568 ZX= 89.8908 XY= -72.6855 YY= -157.7965 ZY= -144.6631 XZ= 111.9277 YZ= -134.9601 ZZ= 246.5225 Eigenvalues: -282.8996 -186.0321 314.8360 12 O Isotropic = 164.8835 Anisotropy = 163.7740 XX= 91.9423 YX= 153.8046 ZX= 71.6006 XY= 41.7233 YY= 217.9782 ZY= -2.7505 XZ= 36.6231 YZ= -22.8270 ZZ= 184.7298 Eigenvalues: 20.9866 199.5976 274.0661 13 H Isotropic = 30.7190 Anisotropy = 16.1662 XX= 41.4678 YX= -1.0491 ZX= 0.0973 XY= 0.0584 YY= 28.4467 ZY= 1.4889 XZ= 0.9376 YZ= 3.0871 ZZ= 22.2425 Eigenvalues: 21.4691 29.1915 41.4965 14 H Isotropic = 32.2029 Anisotropy = 14.9871 XX= 30.0785 YX= 0.8155 ZX= -2.4216 XY= -0.5110 YY= 37.6599 ZY= 8.2484 XZ= -1.4974 YZ= 7.1573 ZZ= 28.8704 Eigenvalues: 23.8870 30.5274 42.1943 15 H Isotropic = 28.7050 Anisotropy = 6.6546 XX= 27.3468 YX= 2.5574 ZX= 0.3540 XY= 1.8694 YY= 26.4998 ZY= -2.9459 XZ= -0.4345 YZ= -1.5216 ZZ= 32.2684 Eigenvalues: 24.2887 28.6849 33.1414 16 H Isotropic = 30.3134 Anisotropy = 6.7414 XX= 32.5432 YX= -0.8489 ZX= 0.0897 XY= -0.8430 YY= 34.4261 ZY= 1.8006 XZ= 0.3173 YZ= 0.0348 ZZ= 23.9709 Eigenvalues: 23.8821 32.2505 34.8077 17 H Isotropic = 29.6083 Anisotropy = 6.1262 XX= 29.6912 YX= -0.0640 ZX= 0.7800 XY= 0.0379 YY= 25.7305 ZY= -1.2521 XZ= 0.7961 YZ= -0.8088 ZZ= 33.4032 Eigenvalues: 25.5925 29.5399 33.6924 18 H Isotropic = 28.2910 Anisotropy = 4.7076 XX= 30.2741 YX= -0.0550 ZX= 1.3517 XY= 0.2996 YY= 23.9573 ZY= -2.1231 XZ= 0.0895 YZ= -1.2074 ZZ= 30.6414 Eigenvalues: 23.5533 29.8902 31.4294 19 H Isotropic = 27.5546 Anisotropy = 7.1569 XX= 30.8847 YX= -2.2669 ZX= -0.7084 XY= -1.1719 YY= 30.0947 ZY= 1.5746 XZ= -0.0518 YZ= 0.2712 ZZ= 21.6842 Eigenvalues: 21.5800 28.7578 32.3258 20 H Isotropic = 29.8673 Anisotropy = 14.3034 XX= 26.6800 YX= 1.9038 ZX= -0.7211 XY= 0.6142 YY= 31.2101 ZY= -8.0573 XZ= 0.7699 YZ= -7.7024 ZZ= 31.7117 Eigenvalues: 23.3209 26.8780 39.4029 21 H Isotropic = 30.3605 Anisotropy = 14.2981 XX= 33.3963 YX= 4.3746 ZX= 5.1950 XY= 6.3641 YY= 27.8669 ZY= 2.2612 XZ= 6.1612 YZ= 0.8079 ZZ= 29.8184 Eigenvalues: 23.8213 27.3677 39.8926 22 H Isotropic = 29.7959 Anisotropy = 14.7053 XX= 32.3168 YX= -5.5601 ZX= 0.1766 XY= -8.3512 YY= 32.9401 ZY= -1.0458 XZ= -1.0403 YZ= -0.7763 ZZ= 24.1310 Eigenvalues: 23.6769 26.1115 39.5994 23 H Isotropic = 27.7791 Anisotropy = 12.1398 XX= 33.4735 YX= 2.3370 ZX= -0.5091 XY= 3.9689 YY= 26.8712 ZY= -5.9438 XZ= -1.9196 YZ= -6.3007 ZZ= 22.9927 Eigenvalues: 18.4550 29.0100 35.8724 24 H Isotropic = 26.6069 Anisotropy = 13.4651 XX= 21.5043 YX= -2.2951 ZX= -0.0840 XY= -5.4009 YY= 33.2870 ZY= 3.8307 XZ= -1.0374 YZ= 3.1049 ZZ= 25.0294 Eigenvalues: 20.3061 23.9309 35.5836 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17146 -19.13049 -19.11717 -14.32162 -14.31879 Alpha occ. eigenvalues -- -14.31761 -14.28950 -10.31431 -10.25858 -10.22365 Alpha occ. eigenvalues -- -10.20643 -10.17212 -1.15472 -1.09154 -1.06209 Alpha occ. eigenvalues -- -0.98583 -0.91864 -0.89404 -0.85189 -0.78256 Alpha occ. eigenvalues -- -0.71074 -0.63541 -0.60014 -0.59462 -0.54976 Alpha occ. eigenvalues -- -0.53997 -0.53164 -0.49686 -0.49329 -0.47700 Alpha occ. eigenvalues -- -0.46826 -0.45395 -0.44787 -0.44243 -0.41977 Alpha occ. eigenvalues -- -0.40781 -0.39526 -0.37455 -0.35991 -0.35170 Alpha occ. eigenvalues -- -0.32568 -0.29811 -0.28762 -0.26763 -0.25729 Alpha occ. eigenvalues -- -0.23063 -0.19429 Alpha virt. eigenvalues -- 0.01830 0.07269 0.10830 0.11361 0.12550 Alpha virt. eigenvalues -- 0.13183 0.16274 0.17502 0.17860 0.18203 Alpha virt. eigenvalues -- 0.19071 0.20724 0.21150 0.21403 0.24016 Alpha virt. eigenvalues -- 0.25094 0.25541 0.28033 0.29651 0.32357 Alpha virt. eigenvalues -- 0.33976 0.36885 0.42164 0.44564 0.49067 Alpha virt. eigenvalues -- 0.69126 0.69710 0.72672 0.75096 0.76693 Alpha virt. eigenvalues -- 0.77284 0.79381 0.79570 0.81676 0.82409 Alpha virt. eigenvalues -- 0.85134 0.86207 0.89821 0.93967 0.95446 Alpha virt. eigenvalues -- 0.96469 0.97848 0.98210 1.00048 1.03080 Alpha virt. eigenvalues -- 1.04995 1.07031 1.07964 1.09987 1.10611 Alpha virt. eigenvalues -- 1.11017 1.12091 1.13574 1.15719 1.18987 Alpha virt. eigenvalues -- 1.23997 1.25316 1.26354 1.27874 1.28850 Alpha virt. eigenvalues -- 1.32283 1.34962 1.36900 1.41413 1.43364 Alpha virt. eigenvalues -- 1.45419 1.45632 1.57771 1.59711 1.62354 Alpha virt. eigenvalues -- 1.65393 1.69416 1.72335 1.77441 1.82480 Alpha virt. eigenvalues -- 1.93948 1.97503 1.99674 2.00687 2.02109 Alpha virt. eigenvalues -- 2.03264 2.03949 2.05566 2.12714 2.14211 Alpha virt. eigenvalues -- 2.18153 2.19376 2.20231 2.22484 2.24687 Alpha virt. eigenvalues -- 2.25132 2.28181 2.30161 2.32652 2.33797 Alpha virt. eigenvalues -- 2.37640 2.39770 2.41739 2.45251 2.51957 Alpha virt. eigenvalues -- 2.58405 2.60049 2.61897 2.64192 2.65244 Alpha virt. eigenvalues -- 2.69629 2.69952 2.72047 2.73089 2.77219 Alpha virt. eigenvalues -- 2.81699 2.84412 2.87776 2.88837 2.95174 Alpha virt. eigenvalues -- 2.95365 2.98035 3.03196 3.16142 3.35741 Alpha virt. eigenvalues -- 3.47306 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.492958 2 C -0.174054 3 C -0.297252 4 C 0.039395 5 C 0.693360 6 O -0.464965 7 N -0.357313 8 C 0.709645 9 N -0.555811 10 N -0.569177 11 O -0.497193 12 O -0.466728 13 H 0.205724 14 H 0.191834 15 H 0.178829 16 H 0.176268 17 H 0.179658 18 H 0.131500 19 H 0.165927 20 H 0.228677 21 H 0.220614 22 H 0.224505 23 H 0.242054 24 H 0.287462 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.095401 2 C 0.004775 3 C 0.058675 4 C 0.336822 5 C 0.693360 6 O -0.464965 7 N -0.357313 8 C 0.709645 9 N -0.106520 10 N -0.102618 11 O -0.497193 12 O -0.179266 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3667.4331 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8304 Y= -0.4351 Z= 0.8538 Tot= 2.0661 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H12N4O3\MILO\20-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_canavanine_3602\\0 ,1\N,0,3.295109315,-1.2895531373,0.7051614768\C,0,1.8927697993,-1.5148 874502,0.3577295937\C,0,1.1833844442,-0.1567831824,0.170750074\C,0,-0. 3389267248,-0.1930410241,0.2728962705\C,0,1.8706628099,-2.4230130314,- 0.8683774375\O,0,-0.7702524163,1.1617979999,0.3232907152\N,0,-2.198668 7582,1.1808848376,0.4135959973\C,0,-2.6053786784,2.4070101794,0.410110 2542\N,0,-3.9538291324,2.6700036575,0.671970493\N,0,-1.8285998362,3.52 5140565,0.1620002098\O,0,2.7927656003,-3.1275739882,-1.2182782684\O,0, 0.6822954679,-2.416469739,-1.5142897851\H,0,3.823447649,-2.1443994288, 0.5436346482\H,0,3.3726790251,-1.0513061932,1.6907410245\H,0,1.3350964 516,-2.0859208166,1.1284497449\H,0,1.5540364998,0.5027271194,0.9651986 509\H,0,1.495566552,0.295930472,-0.7764851061\H,0,-0.6558861144,-0.716 1608542,1.1886132884\H,0,-0.7982091251,-0.7002060644,-0.5810026072\H,0 ,-4.472293046,1.8028086421,0.7726657322\H,0,-4.3773343864,3.2605542935 ,-0.039525298\H,0,-2.0594924092,4.3221861622,0.7434403531\H,0,-0.83930 39353,3.305933051,0.1579799087\H,0,0.770072605,-3.0552249725,-2.247241 4025\\Version=IA64L-G03RevC.02\State=1-A\HF=-638.2038209\RMSD=8.334e-0 9\Dipole=-0.7219702,0.2412914,0.2850718\PG=C01 [X(C5H12N4O3)]\\@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 1 minutes 20.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 23:20:43 2006.