Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12252.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12253. 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 21-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) --------------------------------- ------------- agmatine_3479 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 3.3957 -2.6967 -0.0549 C 2.9186 -1.31 -0.0451 C 1.3757 -1.2651 -0.053 C 0.7789 0.166 -0.0529 C -0.7665 0.1484 -0.0923 N -1.3197 1.4205 0.0175 C -2.5564 1.7695 0.0014 N -2.8296 3.0074 0.1673 N -3.5276 0.9446 -0.1614 H 4.4148 -2.6671 0.0118 H 3.0522 -3.1396 0.8003 H 3.3177 -0.8057 -0.9274 H 3.3096 -0.8158 0.8467 H 1.0172 -1.8018 -0.9362 H 1.011 -1.8004 0.8289 H 1.1144 0.6944 0.8444 H 1.1503 0.7172 -0.9217 H -1.1356 -0.4534 0.7438 H -1.0949 -0.3177 -1.0258 H -2.1448 3.6449 0.1797 H -3.7174 3.2803 0.2827 H -4.4145 1.2293 -0.0791 H -3.3492 0.0506 -0.3745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 estimate D2E/DX2 ! ! R2 R(1,10) 1.0217 estimate D2E/DX2 ! ! R3 R(1,11) 1.0225 estimate D2E/DX2 ! ! R4 R(2,3) 1.5436 estimate D2E/DX2 ! ! R5 R(2,12) 1.0918 estimate D2E/DX2 ! ! R6 R(2,13) 1.092 estimate D2E/DX2 ! ! R7 R(3,4) 1.5506 estimate D2E/DX2 ! ! R8 R(3,14) 1.0939 estimate D2E/DX2 ! ! R9 R(3,15) 1.0942 estimate D2E/DX2 ! ! R10 R(4,5) 1.546 estimate D2E/DX2 ! ! R11 R(4,16) 1.094 estimate D2E/DX2 ! ! R12 R(4,17) 1.0939 estimate D2E/DX2 ! ! R13 R(5,6) 1.3915 estimate D2E/DX2 ! ! R14 R(5,18) 1.0943 estimate D2E/DX2 ! ! R15 R(5,19) 1.0939 estimate D2E/DX2 ! ! R16 R(6,7) 1.2851 estimate D2E/DX2 ! ! R17 R(7,8) 1.2785 estimate D2E/DX2 ! ! R18 R(7,9) 1.2846 estimate D2E/DX2 ! ! R19 R(8,20) 0.9357 estimate D2E/DX2 ! ! R20 R(8,21) 0.9359 estimate D2E/DX2 ! ! R21 R(9,22) 0.9351 estimate D2E/DX2 ! ! R22 R(9,23) 0.9362 estimate D2E/DX2 ! ! A1 A(2,1,10) 107.2576 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.1394 estimate D2E/DX2 ! ! A3 A(10,1,11) 107.0394 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.65 estimate D2E/DX2 ! ! A5 A(1,2,12) 108.206 estimate D2E/DX2 ! ! A6 A(1,2,13) 108.4762 estimate D2E/DX2 ! ! A7 A(3,2,12) 110.3533 estimate D2E/DX2 ! ! A8 A(3,2,13) 110.4215 estimate D2E/DX2 ! ! A9 A(12,2,13) 108.6653 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.3037 estimate D2E/DX2 ! ! A11 A(2,3,14) 108.5085 estimate D2E/DX2 ! ! A12 A(2,3,15) 108.3487 estimate D2E/DX2 ! ! A13 A(4,3,14) 109.0713 estimate D2E/DX2 ! ! A14 A(4,3,15) 108.8556 estimate D2E/DX2 ! ! A15 A(14,3,15) 107.5463 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.9771 estimate D2E/DX2 ! ! A17 A(3,4,16) 109.1349 estimate D2E/DX2 ! ! A18 A(3,4,17) 109.5325 estimate D2E/DX2 ! ! A19 A(5,4,16) 109.4476 estimate D2E/DX2 ! ! A20 A(5,4,17) 108.9588 estimate D2E/DX2 ! ! A21 A(16,4,17) 107.6933 estimate D2E/DX2 ! ! A22 A(4,5,6) 112.6424 estimate D2E/DX2 ! ! A23 A(4,5,18) 108.9023 estimate D2E/DX2 ! ! A24 A(4,5,19) 109.0689 estimate D2E/DX2 ! ! A25 A(6,5,18) 107.961 estimate D2E/DX2 ! ! A26 A(6,5,19) 109.7262 estimate D2E/DX2 ! ! A27 A(18,5,19) 108.4484 estimate D2E/DX2 ! ! A28 A(5,6,7) 129.0396 estimate D2E/DX2 ! ! A29 A(6,7,8) 117.8374 estimate D2E/DX2 ! ! A30 A(6,7,9) 123.6939 estimate D2E/DX2 ! ! A31 A(8,7,9) 118.4665 estimate D2E/DX2 ! ! A32 A(7,8,20) 120.332 estimate D2E/DX2 ! ! A33 A(7,8,21) 120.0673 estimate D2E/DX2 ! ! A34 A(20,8,21) 119.5995 estimate D2E/DX2 ! ! A35 A(7,9,22) 120.6905 estimate D2E/DX2 ! ! A36 A(7,9,23) 119.8664 estimate D2E/DX2 ! ! A37 A(22,9,23) 119.4393 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -176.4186 estimate D2E/DX2 ! ! D2 D(10,1,2,12) 62.5687 estimate D2E/DX2 ! ! D3 D(10,1,2,13) -55.1486 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -61.7791 estimate D2E/DX2 ! ! D5 D(11,1,2,12) 177.2081 estimate D2E/DX2 ! ! D6 D(11,1,2,13) 59.4908 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.6168 estimate D2E/DX2 ! ! D8 D(1,2,3,14) -57.6621 estimate D2E/DX2 ! ! D9 D(1,2,3,15) 58.8237 estimate D2E/DX2 ! ! D10 D(12,2,3,4) -59.8858 estimate D2E/DX2 ! ! D11 D(12,2,3,14) 62.0689 estimate D2E/DX2 ! ! D12 D(12,2,3,15) 178.5547 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 60.2707 estimate D2E/DX2 ! ! D14 D(13,2,3,14) -177.7746 estimate D2E/DX2 ! ! D15 D(13,2,3,15) -61.2888 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 178.7471 estimate D2E/DX2 ! ! D17 D(2,3,4,16) -59.9172 estimate D2E/DX2 ! ! D18 D(2,3,4,17) 57.7559 estimate D2E/DX2 ! ! D19 D(14,3,4,5) 57.1012 estimate D2E/DX2 ! ! D20 D(14,3,4,16) 178.437 estimate D2E/DX2 ! ! D21 D(14,3,4,17) -63.8899 estimate D2E/DX2 ! ! D22 D(15,3,4,5) -59.9728 estimate D2E/DX2 ! ! D23 D(15,3,4,16) 61.363 estimate D2E/DX2 ! ! D24 D(15,3,4,17) 179.0361 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 175.0755 estimate D2E/DX2 ! ! D26 D(3,4,5,18) 55.3398 estimate D2E/DX2 ! ! D27 D(3,4,5,19) -62.8423 estimate D2E/DX2 ! ! D28 D(16,4,5,6) 53.9201 estimate D2E/DX2 ! ! D29 D(16,4,5,18) -65.8156 estimate D2E/DX2 ! ! D30 D(16,4,5,19) 176.0024 estimate D2E/DX2 ! ! D31 D(17,4,5,6) -63.602 estimate D2E/DX2 ! ! D32 D(17,4,5,18) 176.6623 estimate D2E/DX2 ! ! D33 D(17,4,5,19) 58.4802 estimate D2E/DX2 ! ! D34 D(4,5,6,7) 178.8712 estimate D2E/DX2 ! ! D35 D(18,5,6,7) -60.8498 estimate D2E/DX2 ! ! D36 D(19,5,6,7) 57.1609 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 177.5944 estimate D2E/DX2 ! ! D38 D(5,6,7,9) -1.8614 estimate D2E/DX2 ! ! D39 D(6,7,8,20) 8.286 estimate D2E/DX2 ! ! D40 D(6,7,8,21) -171.3215 estimate D2E/DX2 ! ! D41 D(9,7,8,20) -172.2291 estimate D2E/DX2 ! ! D42 D(9,7,8,21) 8.1634 estimate D2E/DX2 ! ! D43 D(6,7,9,22) 173.7023 estimate D2E/DX2 ! ! D44 D(6,7,9,23) -7.0113 estimate D2E/DX2 ! ! D45 D(8,7,9,22) -5.7502 estimate D2E/DX2 ! ! D46 D(8,7,9,23) 173.5362 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 115 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466512 0.000000 3 C 2.475860 1.543573 0.000000 4 C 3.878492 2.599414 1.550554 0.000000 5 C 5.041815 3.963473 2.566817 1.546002 0.000000 6 N 6.260317 5.042096 3.805601 2.445986 1.391519 7 C 7.441613 6.281808 4.967209 3.701133 2.416710 8 N 8.446330 7.192139 5.998945 4.598186 3.535202 9 N 7.823202 6.830098 5.379301 4.377663 2.874436 10 H 1.021709 2.020785 3.347526 4.609817 5.897775 11 H 1.022507 2.019898 2.655659 4.101565 5.117631 12 H 2.084040 1.091812 2.178758 2.855601 4.276493 13 H 2.087602 1.091981 2.179748 2.859660 4.292551 14 H 2.689758 2.156675 1.093897 2.170079 2.774353 15 H 2.696526 2.154833 1.094212 2.167526 2.793911 16 H 4.184809 2.839713 2.171001 1.094036 2.171015 17 H 4.177066 2.829285 2.175996 1.093880 2.164615 18 H 5.118886 4.218135 2.756878 2.164185 1.094286 19 H 5.173758 4.249072 2.819179 2.166016 1.093855 20 H 8.424255 7.087989 6.046170 4.550260 3.768184 21 H 9.297026 8.075568 6.834693 5.479800 4.319402 22 H 8.741469 7.760384 6.304691 5.301198 3.804789 23 H 7.289957 6.422231 4.915192 4.142216 2.599912 6 7 8 9 10 6 N 0.000000 7 C 1.285102 0.000000 8 N 2.195561 1.278498 0.000000 9 N 2.265681 1.284598 2.202360 0.000000 10 H 7.042230 8.263241 9.203557 8.726746 0.000000 11 H 6.365595 7.496259 8.531229 7.803802 1.643675 12 H 5.230132 6.480693 7.316242 7.106929 2.355957 13 H 5.207593 6.465931 7.264174 7.131800 2.312107 14 H 4.093148 5.138472 6.256516 5.366399 3.631960 15 H 4.057675 5.114224 6.188931 5.395795 3.606200 16 H 2.671297 3.916792 4.622074 4.756301 4.783884 17 H 2.734525 3.962206 4.719167 4.744736 4.793941 18 H 2.018144 2.740641 3.896040 2.914696 6.020235 19 H 2.039693 2.747276 3.935602 2.873781 6.078905 20 H 2.378036 1.928297 0.935687 3.052885 9.104828 21 H 3.046006 1.926024 0.935938 2.385109 10.078573 22 H 3.102205 1.936706 2.394632 0.935104 9.651256 23 H 2.479750 1.929883 3.050606 0.936202 8.234975 11 12 13 14 15 11 H 0.000000 12 H 2.915909 0.000000 13 H 2.338473 1.774147 0.000000 14 H 2.991048 2.506909 3.066925 0.000000 15 H 2.441469 3.065107 2.500663 1.765111 0.000000 16 H 4.296111 3.200642 2.664510 3.067735 2.496990 17 H 4.632215 2.648939 3.184322 2.522556 3.069579 18 H 4.975594 4.769581 4.461135 3.045510 2.535654 19 H 5.338183 4.440593 4.811858 2.582934 3.173819 20 H 8.568745 7.132490 7.077656 6.396094 6.327071 21 H 9.344009 8.225106 8.153212 7.051943 6.962012 22 H 8.695530 8.040383 8.043709 6.278977 6.280095 23 H 7.248134 6.744368 6.825071 4.776227 4.887302 16 17 18 19 20 16 H 0.000000 17 H 1.766612 0.000000 18 H 2.527858 3.060969 0.000000 19 H 3.066431 2.474425 1.775262 0.000000 20 H 4.446309 4.543368 4.258257 4.272905 0.000000 21 H 5.508963 5.631569 4.562765 4.640612 1.617595 22 H 5.630960 5.651479 3.776219 3.782750 3.324701 23 H 4.671608 4.581406 2.530738 2.375227 3.831019 21 22 23 21 H 0.000000 22 H 2.196235 0.000000 23 H 3.316390 1.616001 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 4.621961 0.385543 -0.013447 2 6 0 3.455434 -0.500042 0.061468 3 6 0 2.147090 0.316575 -0.001698 4 6 0 0.856378 -0.538713 0.080543 5 6 0 -0.419266 0.333929 0.043770 6 7 0 -1.585786 -0.423809 0.006526 7 6 0 -2.808174 -0.027602 -0.010063 8 7 0 -3.722964 -0.916958 -0.092304 9 7 0 -3.157755 1.207458 0.041069 10 1 0 5.453066 -0.208538 -0.028347 11 1 0 4.579515 0.864097 -0.916057 12 1 0 3.510133 -1.057713 0.998519 13 1 0 3.503772 -1.207062 -0.769320 14 1 0 2.149349 1.040038 0.818793 15 1 0 2.138212 0.880936 -0.939098 16 1 0 0.839551 -1.243874 -0.755745 17 1 0 0.861966 -1.121145 1.006456 18 1 0 -0.394760 0.959987 -0.853400 19 1 0 -0.431003 0.986877 0.921289 20 1 0 -3.507171 -1.824708 -0.022056 21 1 0 -4.613274 -0.662655 -0.228901 22 1 0 -4.053768 1.454516 -0.061607 23 1 0 -2.512551 1.868723 0.192447 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9401356 0.4499789 0.4279996 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 452.3590003213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) 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) = -417.896025059 A.U. after 13 cycles Convg = 0.8447D-08 -V/T = 2.0066 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33309 -14.32083 -14.29570 -14.23352 -10.25339 Alpha occ. eigenvalues -- -10.18818 -10.17697 -10.16083 -10.15389 -1.00960 Alpha occ. eigenvalues -- -0.90591 -0.86477 -0.84677 -0.75220 -0.68584 Alpha occ. eigenvalues -- -0.63444 -0.60264 -0.57394 -0.56241 -0.53712 Alpha occ. eigenvalues -- -0.49928 -0.47257 -0.45519 -0.43466 -0.43003 Alpha occ. eigenvalues -- -0.41098 -0.39360 -0.36655 -0.34594 -0.31841 Alpha occ. eigenvalues -- -0.31408 -0.31086 -0.26732 -0.21759 -0.19187 Alpha occ. eigenvalues -- -0.17722 Alpha virt. eigenvalues -- 0.07531 0.09175 0.10357 0.11479 0.12545 Alpha virt. eigenvalues -- 0.14035 0.14667 0.16055 0.17279 0.18200 Alpha virt. eigenvalues -- 0.19099 0.20472 0.20983 0.22111 0.23624 Alpha virt. eigenvalues -- 0.24250 0.24924 0.26698 0.29614 0.33571 Alpha virt. eigenvalues -- 0.35751 0.40949 0.46624 0.53730 0.55040 Alpha virt. eigenvalues -- 0.57548 0.57750 0.58378 0.59334 0.62063 Alpha virt. eigenvalues -- 0.62769 0.63944 0.67162 0.68734 0.70675 Alpha virt. eigenvalues -- 0.70992 0.71548 0.72598 0.74094 0.75216 Alpha virt. eigenvalues -- 0.75977 0.78946 0.82106 0.84669 0.84819 Alpha virt. eigenvalues -- 0.87499 0.90242 0.91901 0.92348 0.93925 Alpha virt. eigenvalues -- 0.94469 0.95049 0.95440 0.96027 0.96816 Alpha virt. eigenvalues -- 0.97898 0.99271 0.99356 1.00545 1.04336 Alpha virt. eigenvalues -- 1.06805 1.09564 1.13525 1.16054 1.28543 Alpha virt. eigenvalues -- 1.29430 1.32262 1.36831 1.39024 1.41671 Alpha virt. eigenvalues -- 1.46358 1.47623 1.48682 1.53011 1.57490 Alpha virt. eigenvalues -- 1.62370 1.65268 1.66179 1.69148 1.76146 Alpha virt. eigenvalues -- 1.76303 1.85214 1.89715 1.91132 1.92386 Alpha virt. eigenvalues -- 1.96127 1.96910 2.00166 2.02996 2.03323 Alpha virt. eigenvalues -- 2.05352 2.09144 2.11982 2.15667 2.19917 Alpha virt. eigenvalues -- 2.24098 2.27117 2.29972 2.30885 2.33923 Alpha virt. eigenvalues -- 2.38793 2.40868 2.42578 2.45408 2.46258 Alpha virt. eigenvalues -- 2.48837 2.59770 2.61521 2.63711 2.65338 Alpha virt. eigenvalues -- 2.68802 2.72964 2.76875 2.80089 2.81615 Alpha virt. eigenvalues -- 2.92758 3.27283 3.35199 3.79704 3.89655 Alpha virt. eigenvalues -- 3.93453 4.15715 4.19720 4.28169 4.35822 Alpha virt. eigenvalues -- 4.46558 4.59309 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.712408 2 C -0.137073 3 C -0.255320 4 C -0.246415 5 C -0.114545 6 N -0.512012 7 C 0.600499 8 N -0.715256 9 N -0.740546 10 H 0.288504 11 H 0.285608 12 H 0.137026 13 H 0.110493 14 H 0.140529 15 H 0.116465 16 H 0.130084 17 H 0.129559 18 H 0.095483 19 H 0.090469 20 H 0.335706 21 H 0.311370 22 H 0.314518 23 H 0.347262 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.138296 2 C 0.110445 3 C 0.001675 4 C 0.013227 5 C 0.071407 6 N -0.512012 7 C 0.600499 8 N -0.068180 9 N -0.078766 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2529.6473 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8256 Y= 0.8007 Z= -1.1727 Tot= 4.0807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.123072504 RMS 0.024034753 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 0.00230 0.00812 0.01804 Eigenvalues --- 0.03212 0.03218 0.03219 0.03247 0.03299 Eigenvalues --- 0.03299 0.03317 0.03529 0.04348 0.04733 Eigenvalues --- 0.04782 0.04839 0.04926 0.05352 0.05846 Eigenvalues --- 0.08117 0.08500 0.09174 0.11720 0.12059 Eigenvalues --- 0.12339 0.12612 0.14005 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21936 Eigenvalues --- 0.21974 0.21986 0.22094 0.24999 0.25000 Eigenvalues --- 0.25000 0.27604 0.27994 0.28205 0.34322 Eigenvalues --- 0.34330 0.34350 0.34366 0.34368 0.34371 Eigenvalues --- 0.34585 0.34604 0.36161 0.43941 0.44066 Eigenvalues --- 0.47055 0.60924 0.60988 0.61049 0.61192 Eigenvalues --- 0.71506 0.71659 0.735371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=6.114D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.306D-01. Angle between NR and scaled steps= 36.21 degrees. Angle between quadratic step and forces= 13.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05429414 RMS(Int)= 0.00063783 Iteration 2 RMS(Cart)= 0.00246117 RMS(Int)= 0.00007766 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00007764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77131 0.01038 0.00000 0.01754 0.01754 2.78884 R2 1.93075 -0.00185 0.00000 -0.00275 -0.00275 1.92800 R3 1.93226 -0.00206 0.00000 -0.00308 -0.00308 1.92918 R4 2.91693 -0.00860 0.00000 -0.01679 -0.01679 2.90015 R5 2.06322 0.00317 0.00000 0.00549 0.00549 2.06872 R6 2.06354 0.00826 0.00000 0.01433 0.01433 2.07787 R7 2.93012 -0.00710 0.00000 -0.01401 -0.01401 2.91612 R8 2.06717 0.00240 0.00000 0.00418 0.00418 2.07135 R9 2.06776 0.00401 0.00000 0.00698 0.00698 2.07474 R10 2.92152 -0.00737 0.00000 -0.01443 -0.01443 2.90709 R11 2.06743 0.00191 0.00000 0.00332 0.00332 2.07075 R12 2.06713 0.00235 0.00000 0.00409 0.00409 2.07123 R13 2.62959 0.03436 0.00000 0.04901 0.04901 2.67860 R14 2.06790 0.01109 0.00000 0.01932 0.01932 2.08722 R15 2.06709 0.01193 0.00000 0.02077 0.02077 2.08786 R16 2.42849 0.01203 0.00000 0.01272 0.01272 2.44121 R17 2.41601 0.12307 0.00000 0.12741 0.12741 2.54343 R18 2.42754 0.11817 0.00000 0.12477 0.12477 2.55231 R19 1.76819 0.08084 0.00000 0.09612 0.09612 1.86432 R20 1.76867 0.08219 0.00000 0.09780 0.09780 1.86647 R21 1.76709 0.08433 0.00000 0.10010 0.10010 1.86719 R22 1.76917 0.08048 0.00000 0.09583 0.09583 1.86499 A1 1.87200 0.00664 0.00000 0.01707 0.01701 1.88901 A2 1.86994 0.00508 0.00000 0.01308 0.01302 1.88296 A3 1.86819 -0.00467 0.00000 -0.01180 -0.01193 1.85625 A4 1.93121 -0.00280 0.00000 -0.00545 -0.00543 1.92577 A5 1.88855 -0.00038 0.00000 -0.00177 -0.00180 1.88675 A6 1.89327 0.00929 0.00000 0.02819 0.02821 1.92147 A7 1.92603 0.00030 0.00000 -0.00180 -0.00185 1.92418 A8 1.92722 -0.00435 0.00000 -0.01249 -0.01251 1.91471 A9 1.89657 -0.00182 0.00000 -0.00600 -0.00611 1.89046 A10 1.99498 -0.00408 0.00000 -0.00887 -0.00886 1.98611 A11 1.89383 -0.00008 0.00000 -0.00119 -0.00117 1.89266 A12 1.89104 0.00168 0.00000 0.00376 0.00376 1.89480 A13 1.90365 0.00298 0.00000 0.00789 0.00788 1.91154 A14 1.89989 0.00109 0.00000 0.00252 0.00252 1.90241 A15 1.87704 -0.00152 0.00000 -0.00402 -0.00403 1.87301 A16 1.95437 0.00144 0.00000 0.00352 0.00353 1.95790 A17 1.90476 0.00206 0.00000 0.00668 0.00669 1.91146 A18 1.91170 0.00013 0.00000 0.00119 0.00119 1.91290 A19 1.91022 -0.00258 0.00000 -0.00751 -0.00753 1.90270 A20 1.90169 -0.00065 0.00000 -0.00200 -0.00201 1.89968 A21 1.87960 -0.00048 0.00000 -0.00214 -0.00217 1.87743 A22 1.96598 -0.01091 0.00000 -0.02298 -0.02291 1.94307 A23 1.90070 -0.00232 0.00000 -0.00879 -0.00871 1.89200 A24 1.90361 -0.00322 0.00000 -0.01198 -0.01193 1.89168 A25 1.88427 0.01032 0.00000 0.02880 0.02866 1.91293 A26 1.91508 0.00953 0.00000 0.02556 0.02535 1.94043 A27 1.89278 -0.00319 0.00000 -0.01031 -0.01074 1.88204 A28 2.25217 -0.03745 0.00000 -0.07792 -0.07792 2.17424 A29 2.05665 0.00721 0.00000 0.01500 0.01500 2.07165 A30 2.15887 0.00190 0.00000 0.00396 0.00396 2.16283 A31 2.06763 -0.00910 0.00000 -0.01893 -0.01893 2.04870 A32 2.10019 -0.00800 0.00000 -0.02049 -0.02049 2.07970 A33 2.09557 0.01036 0.00000 0.02653 0.02652 2.12209 A34 2.08740 -0.00237 0.00000 -0.00606 -0.00607 2.08134 A35 2.10645 0.00816 0.00000 0.02090 0.02090 2.12735 A36 2.09206 -0.00183 0.00000 -0.00469 -0.00469 2.08737 A37 2.08461 -0.00632 0.00000 -0.01619 -0.01619 2.06842 D1 -3.07908 -0.00041 0.00000 -0.00301 -0.00304 -3.08213 D2 1.09203 0.00117 0.00000 0.00366 0.00364 1.09567 D3 -0.96253 -0.00154 0.00000 -0.00367 -0.00372 -0.96625 D4 -1.07825 -0.00015 0.00000 -0.00206 -0.00202 -1.08027 D5 3.09287 0.00144 0.00000 0.00461 0.00467 3.09753 D6 1.03831 -0.00127 0.00000 -0.00272 -0.00270 1.03561 D7 -3.13490 0.00264 0.00000 0.00905 0.00903 -3.12587 D8 -1.00639 0.00366 0.00000 0.01234 0.01233 -0.99406 D9 1.02667 0.00272 0.00000 0.00896 0.00896 1.03562 D10 -1.04520 0.00056 0.00000 0.00218 0.00216 -1.04305 D11 1.08331 0.00158 0.00000 0.00547 0.00546 1.08876 D12 3.11637 0.00064 0.00000 0.00210 0.00208 3.11845 D13 1.05192 -0.00432 0.00000 -0.01453 -0.01451 1.03741 D14 -3.10275 -0.00330 0.00000 -0.01124 -0.01121 -3.11396 D15 -1.06969 -0.00424 0.00000 -0.01461 -0.01458 -1.08427 D16 3.11973 0.00011 0.00000 0.00039 0.00038 3.12011 D17 -1.04575 -0.00080 0.00000 -0.00220 -0.00221 -1.04796 D18 1.00803 -0.00011 0.00000 -0.00021 -0.00022 1.00781 D19 0.99660 0.00079 0.00000 0.00214 0.00214 0.99875 D20 3.11431 -0.00012 0.00000 -0.00046 -0.00045 3.11387 D21 -1.11509 0.00057 0.00000 0.00153 0.00154 -1.11355 D22 -1.04672 0.00033 0.00000 0.00111 0.00110 -1.04562 D23 1.07099 -0.00058 0.00000 -0.00149 -0.00149 1.06949 D24 3.12477 0.00012 0.00000 0.00050 0.00050 3.12527 D25 3.05564 0.00120 0.00000 0.00419 0.00416 3.05981 D26 0.96586 -0.00327 0.00000 -0.01147 -0.01146 0.95440 D27 -1.09681 0.00375 0.00000 0.01286 0.01286 -1.08394 D28 0.94108 -0.00057 0.00000 -0.00142 -0.00143 0.93966 D29 -1.14870 -0.00504 0.00000 -0.01708 -0.01705 -1.16575 D30 3.07182 0.00197 0.00000 0.00726 0.00727 3.07909 D31 -1.11006 0.00185 0.00000 0.00661 0.00658 -1.10349 D32 3.08334 -0.00262 0.00000 -0.00905 -0.00905 3.07429 D33 1.02067 0.00440 0.00000 0.01528 0.01528 1.03595 D34 3.12189 -0.00067 0.00000 -0.00226 -0.00226 3.11963 D35 -1.06203 -0.00338 0.00000 -0.00808 -0.00847 -1.07050 D36 0.99765 0.00408 0.00000 0.01047 0.01086 1.00851 D37 3.09961 0.00259 0.00000 0.00992 0.00995 3.10955 D38 -0.03249 0.00157 0.00000 0.00591 0.00589 -0.02660 D39 0.14462 -0.00327 0.00000 -0.01242 -0.01242 0.13220 D40 -2.99012 -0.00201 0.00000 -0.00764 -0.00764 -2.99776 D41 -3.00596 -0.00224 0.00000 -0.00852 -0.00852 -3.01448 D42 0.14248 -0.00098 0.00000 -0.00373 -0.00374 0.13874 D43 3.03168 0.00213 0.00000 0.00807 0.00806 3.03974 D44 -0.12237 0.00246 0.00000 0.00934 0.00933 -0.11304 D45 -0.10036 0.00101 0.00000 0.00387 0.00388 -0.09648 D46 3.02878 0.00134 0.00000 0.00513 0.00515 3.03392 Item Value Threshold Converged? Maximum Force 0.123073 0.002500 NO RMS Force 0.024035 0.001667 NO Maximum Displacement 0.236372 0.010000 NO RMS Displacement 0.055339 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475792 0.000000 3 C 2.471365 1.534691 0.000000 4 C 3.866000 2.578302 1.543143 0.000000 5 C 5.027926 3.940249 2.557377 1.538365 0.000000 6 N 6.253831 5.018466 3.807525 2.441732 1.417456 7 C 7.412286 6.244700 4.942272 3.684739 2.399223 8 N 8.520425 7.259708 6.075318 4.686026 3.609936 9 N 7.761725 6.775728 5.328415 4.357810 2.850467 10 H 1.020252 2.039860 3.348912 4.606460 5.889852 11 H 1.020879 2.036064 2.663172 4.104798 5.119626 12 H 2.092935 1.094718 2.171760 2.831976 4.248930 13 H 2.121772 1.099563 2.168472 2.823117 4.253001 14 H 2.675791 2.149652 1.096111 2.171005 2.775645 15 H 2.697314 2.152565 1.097906 2.165611 2.789463 16 H 4.182206 2.825482 2.170711 1.095793 2.160065 17 H 4.163285 2.809169 2.171955 1.096045 2.158024 18 H 5.097704 4.190673 2.740024 2.158555 1.104510 19 H 5.144842 4.218177 2.799495 2.158568 1.104847 20 H 8.537388 7.190468 6.163465 4.675056 3.882609 21 H 9.407282 8.183540 6.946320 5.608101 4.429481 22 H 8.724680 7.758112 6.302512 5.338750 3.834961 23 H 7.168427 6.316681 4.813224 4.088235 2.557699 6 7 8 9 10 6 N 0.000000 7 C 1.291833 0.000000 8 N 2.269383 1.345923 0.000000 9 N 2.332457 1.350624 2.303867 0.000000 10 H 7.038729 8.242222 9.289357 8.676295 0.000000 11 H 6.380796 7.484449 8.622865 7.752517 1.633924 12 H 5.194276 6.437485 7.375337 7.054717 2.378676 13 H 5.157258 6.411701 7.314466 7.071457 2.364021 14 H 4.111645 5.119412 6.331821 5.309633 3.621546 15 H 4.071221 5.093405 6.266806 5.338508 3.609815 16 H 2.648636 3.899411 4.710673 4.747943 4.791784 17 H 2.717281 3.945761 4.803040 4.736454 4.789913 18 H 2.068729 2.740120 3.980415 2.882835 6.004373 19 H 2.088404 2.743234 4.010744 2.840279 6.055401 20 H 2.465379 2.019573 0.986553 3.197177 9.227652 21 H 3.169728 2.044421 0.987691 2.513956 10.203036 22 H 3.220018 2.051931 2.518779 0.988074 9.648057 23 H 2.570171 2.028515 3.200194 0.986912 8.123424 11 12 13 14 15 11 H 0.000000 12 H 2.929359 0.000000 13 H 2.383915 1.778755 0.000000 14 H 2.983761 2.500962 3.062201 0.000000 15 H 2.453797 3.065450 2.496444 1.767260 0.000000 16 H 4.311346 3.183777 2.626472 3.073331 2.500363 17 H 4.633521 2.620422 3.149344 2.525247 3.071199 18 H 4.967923 4.742772 4.419833 3.037396 2.516210 19 H 5.322724 4.405225 4.772729 2.566508 3.159646 20 H 8.702295 7.221958 7.157294 6.515416 6.449021 21 H 9.469656 8.326919 8.248094 7.157313 7.071680 22 H 8.685889 8.042087 8.039579 6.263124 6.266541 23 H 7.133360 6.645814 6.719316 4.664296 4.774973 16 17 18 19 20 16 H 0.000000 17 H 1.768375 0.000000 18 H 2.520315 3.060401 0.000000 19 H 3.061979 2.467381 1.785512 0.000000 20 H 4.566478 4.658260 4.385864 4.391005 0.000000 21 H 5.643372 5.759316 4.677095 4.744484 1.703265 22 H 5.684089 5.701716 3.791576 3.793919 3.498940 23 H 4.634250 4.545318 2.467625 2.312418 4.018477 21 22 23 21 H 0.000000 22 H 2.325148 0.000000 23 H 3.496183 1.697417 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 4.616009 0.386425 -0.001933 2 6 0 3.442361 -0.506387 0.056390 3 6 0 2.145759 0.312294 -0.005737 4 6 0 0.864381 -0.544056 0.071883 5 6 0 -0.411260 0.315065 0.036991 6 7 0 -1.575782 -0.492276 0.001326 7 6 0 -2.784237 -0.035815 -0.009216 8 7 0 -3.804785 -0.910305 -0.081720 9 7 0 -3.094243 1.277738 0.042365 10 1 0 5.456506 -0.191744 -0.016062 11 1 0 4.590989 0.879184 -0.895665 12 1 0 3.489986 -1.070038 0.993639 13 1 0 3.469766 -1.221339 -0.778554 14 1 0 2.152976 1.036173 0.817309 15 1 0 2.137658 0.883556 -0.943282 16 1 0 0.843460 -1.248544 -0.767177 17 1 0 0.870289 -1.131603 0.997123 18 1 0 -0.376247 0.954905 -0.862631 19 1 0 -0.410669 0.975892 0.922426 20 1 0 -3.616116 -1.876099 -0.011480 21 1 0 -4.736097 -0.608790 -0.213177 22 1 0 -4.023883 1.598756 -0.052534 23 1 0 -2.379021 1.942014 0.187935 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5800329 0.4500138 0.4265354 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.4304064708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.940462234 A.U. after 12 cycles Convg = 0.4416D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030527051 RMS 0.006688878 Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00812 0.01804 Eigenvalues --- 0.03212 0.03219 0.03219 0.03247 0.03299 Eigenvalues --- 0.03300 0.03352 0.03506 0.04367 0.04735 Eigenvalues --- 0.04773 0.04783 0.04973 0.05414 0.05997 Eigenvalues --- 0.08156 0.08427 0.09088 0.11528 0.12087 Eigenvalues --- 0.12286 0.12588 0.13909 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16059 0.21928 Eigenvalues --- 0.21956 0.21961 0.22075 0.24190 0.25000 Eigenvalues --- 0.25076 0.27599 0.27997 0.28209 0.34328 Eigenvalues --- 0.34337 0.34350 0.34365 0.34368 0.34414 Eigenvalues --- 0.34583 0.34605 0.36205 0.43940 0.44066 Eigenvalues --- 0.46534 0.60947 0.61017 0.61140 0.63832 Eigenvalues --- 0.69160 0.72560 0.750351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.38209 -0.38209 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.10034201 RMS(Int)= 0.00330184 Iteration 2 RMS(Cart)= 0.00624384 RMS(Int)= 0.00021618 Iteration 3 RMS(Cart)= 0.00001571 RMS(Int)= 0.00021600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021600 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78884 0.00184 0.00670 -0.00362 0.00308 2.79193 R2 1.92800 -0.00064 -0.00105 -0.00046 -0.00151 1.92649 R3 1.92918 -0.00070 -0.00118 -0.00048 -0.00166 1.92753 R4 2.90015 -0.00365 -0.00641 -0.00658 -0.01299 2.88716 R5 2.06872 0.00117 0.00210 0.00130 0.00340 2.07212 R6 2.07787 0.00342 0.00547 0.00483 0.01031 2.08818 R7 2.91612 -0.00372 -0.00535 -0.00909 -0.01444 2.90167 R8 2.07135 0.00112 0.00160 0.00193 0.00353 2.07488 R9 2.07474 0.00181 0.00267 0.00297 0.00564 2.08038 R10 2.90709 -0.00312 -0.00551 -0.00561 -0.01113 2.89596 R11 2.07075 0.00085 0.00127 0.00138 0.00265 2.07340 R12 2.07123 0.00102 0.00156 0.00157 0.00314 2.07436 R13 2.67860 0.01630 0.01873 0.02090 0.03963 2.71823 R14 2.08722 0.00310 0.00738 0.00052 0.00791 2.09513 R15 2.08786 0.00347 0.00794 0.00110 0.00904 2.09689 R16 2.44121 -0.00711 0.00486 -0.01992 -0.01506 2.42615 R17 2.54343 0.03049 0.04868 -0.00419 0.04449 2.58792 R18 2.55231 0.03053 0.04767 -0.00174 0.04593 2.59824 R19 1.86432 0.01854 0.03673 -0.00679 0.02994 1.89425 R20 1.86647 0.01803 0.03737 -0.00877 0.02860 1.89507 R21 1.86719 0.01892 0.03825 -0.00801 0.03024 1.89743 R22 1.86499 0.01803 0.03662 -0.00773 0.02889 1.89388 A1 1.88901 0.00344 0.00650 0.01440 0.02080 1.90980 A2 1.88296 0.00227 0.00497 0.00798 0.01286 1.89581 A3 1.85625 -0.00238 -0.00456 -0.00908 -0.01386 1.84239 A4 1.92577 -0.00085 -0.00208 0.00589 0.00327 1.92905 A5 1.88675 -0.00080 -0.00069 -0.01675 -0.01737 1.86939 A6 1.92147 0.00569 0.01078 0.06044 0.07111 1.99258 A7 1.92418 -0.00008 -0.00071 -0.02012 -0.02117 1.90302 A8 1.91471 -0.00247 -0.00478 -0.00384 -0.00983 1.90488 A9 1.89046 -0.00143 -0.00233 -0.02608 -0.02863 1.86183 A10 1.98611 -0.00225 -0.00339 -0.00471 -0.00808 1.97804 A11 1.89266 -0.00007 -0.00045 -0.00201 -0.00243 1.89023 A12 1.89480 0.00095 0.00144 0.00272 0.00417 1.89897 A13 1.91154 0.00184 0.00301 0.01267 0.01567 1.92721 A14 1.90241 0.00068 0.00096 0.00392 0.00488 1.90730 A15 1.87301 -0.00113 -0.00154 -0.01338 -0.01494 1.85806 A16 1.95790 0.00163 0.00135 0.01207 0.01338 1.97128 A17 1.91146 0.00121 0.00256 0.01384 0.01648 1.92794 A18 1.91290 0.00004 0.00046 0.00647 0.00695 1.91984 A19 1.90270 -0.00183 -0.00288 -0.01224 -0.01532 1.88738 A20 1.89968 -0.00065 -0.00077 -0.00475 -0.00568 1.89400 A21 1.87743 -0.00051 -0.00083 -0.01683 -0.01785 1.85958 A22 1.94307 -0.00452 -0.00875 -0.00325 -0.01192 1.93115 A23 1.89200 -0.00044 -0.00333 0.00026 -0.00316 1.88884 A24 1.89168 -0.00105 -0.00456 -0.01020 -0.01480 1.87688 A25 1.91293 0.00468 0.01095 0.03126 0.04210 1.95503 A26 1.94043 0.00384 0.00968 0.01468 0.02419 1.96462 A27 1.88204 -0.00262 -0.00410 -0.03454 -0.03932 1.84272 A28 2.17424 -0.02460 -0.02977 -0.08025 -0.11002 2.06422 A29 2.07165 0.00362 0.00573 0.00933 0.01499 2.08664 A30 2.16283 0.00628 0.00151 0.03190 0.03334 2.19617 A31 2.04870 -0.00990 -0.00723 -0.04113 -0.04843 2.00026 A32 2.07970 -0.00523 -0.00783 -0.02658 -0.03459 2.04510 A33 2.12209 0.00511 0.01013 0.01980 0.02975 2.15184 A34 2.08134 0.00012 -0.00232 0.00645 0.00395 2.08529 A35 2.12735 0.00409 0.00799 0.01622 0.02421 2.15156 A36 2.08737 -0.00155 -0.00179 -0.00912 -0.01091 2.07646 A37 2.06842 -0.00253 -0.00619 -0.00710 -0.01328 2.05513 D1 -3.08213 -0.00059 -0.00116 -0.04116 -0.04282 -3.12495 D2 1.09567 0.00052 0.00139 -0.00962 -0.00844 1.08723 D3 -0.96625 -0.00051 -0.00142 -0.00251 -0.00342 -0.96967 D4 -1.08027 -0.00048 -0.00077 -0.04040 -0.04154 -1.12181 D5 3.09753 0.00063 0.00178 -0.00886 -0.00717 3.09036 D6 1.03561 -0.00039 -0.00103 -0.00176 -0.00214 1.03347 D7 -3.12587 0.00191 0.00345 0.02554 0.02885 -3.09703 D8 -0.99406 0.00271 0.00471 0.03715 0.04173 -0.95233 D9 1.03562 0.00185 0.00342 0.02169 0.02498 1.06061 D10 -1.04305 0.00033 0.00082 -0.00423 -0.00354 -1.04659 D11 1.08876 0.00113 0.00209 0.00738 0.00934 1.09811 D12 3.11845 0.00026 0.00080 -0.00808 -0.00741 3.11104 D13 1.03741 -0.00302 -0.00554 -0.05114 -0.05644 0.98098 D14 -3.11396 -0.00222 -0.00428 -0.03953 -0.04355 3.12568 D15 -1.08427 -0.00308 -0.00557 -0.05499 -0.06030 -1.14458 D16 3.12011 0.00009 0.00015 0.01410 0.01421 3.13432 D17 -1.04796 -0.00030 -0.00084 0.01614 0.01535 -1.03261 D18 1.00781 -0.00019 -0.00008 0.00768 0.00756 1.01537 D19 0.99875 0.00038 0.00082 0.01062 0.01143 1.01018 D20 3.11387 -0.00002 -0.00017 0.01267 0.01257 3.12644 D21 -1.11355 0.00009 0.00059 0.00420 0.00478 -1.10877 D22 -1.04562 0.00030 0.00042 0.01727 0.01765 -1.02797 D23 1.06949 -0.00010 -0.00057 0.01931 0.01879 1.08829 D24 3.12527 0.00002 0.00019 0.01085 0.01100 3.13626 D25 3.05981 0.00091 0.00159 0.08610 0.08762 -3.13576 D26 0.95440 -0.00181 -0.00438 0.04922 0.04492 0.99932 D27 -1.08394 0.00210 0.00491 0.09549 0.10030 -0.98364 D28 0.93966 -0.00043 -0.00055 0.06917 0.06870 1.00836 D29 -1.16575 -0.00314 -0.00652 0.03229 0.02599 -1.13976 D30 3.07909 0.00076 0.00278 0.07856 0.08137 -3.12272 D31 -1.10349 0.00157 0.00251 0.09883 0.10123 -1.00226 D32 3.07429 -0.00114 -0.00346 0.06195 0.05852 3.13282 D33 1.03595 0.00276 0.00584 0.10822 0.11391 1.14986 D34 3.11963 -0.00041 -0.00086 -0.00277 -0.00373 3.11590 D35 -1.07050 -0.00077 -0.00324 0.01598 0.01246 -1.05804 D36 1.00851 0.00139 0.00415 0.00236 0.00689 1.01540 D37 3.10955 0.00218 0.00380 0.06310 0.06725 -3.10638 D38 -0.02660 0.00142 0.00225 0.04242 0.04432 0.01772 D39 0.13220 -0.00261 -0.00475 -0.07168 -0.07625 0.05594 D40 -2.99776 -0.00146 -0.00292 -0.03803 -0.04078 -3.03854 D41 -3.01448 -0.00186 -0.00325 -0.05214 -0.05557 -3.07005 D42 0.13874 -0.00071 -0.00143 -0.01849 -0.02009 0.11865 D43 3.03974 0.00170 0.00308 0.04807 0.05113 3.09086 D44 -0.11304 0.00182 0.00356 0.04911 0.05265 -0.06039 D45 -0.09648 0.00092 0.00148 0.02751 0.02901 -0.06747 D46 3.03392 0.00103 0.00197 0.02855 0.03054 3.06446 Item Value Threshold Converged? Maximum Force 0.030527 0.002500 NO RMS Force 0.006689 0.001667 NO Maximum Displacement 0.357318 0.010000 NO RMS Displacement 0.101420 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477424 0.000000 3 C 2.469805 1.527817 0.000000 4 C 3.852780 2.559365 1.535500 0.000000 5 C 5.026675 3.926333 2.557542 1.532477 0.000000 6 N 6.255222 5.003091 3.818169 2.443788 1.438425 7 C 7.353973 6.182433 4.886714 3.642656 2.338114 8 N 8.544729 7.288457 6.098673 4.730821 3.607442 9 N 7.653937 6.673075 5.226712 4.289235 2.774302 10 H 1.019455 2.055193 3.354862 4.602781 5.893501 11 H 1.020003 2.045879 2.692794 4.127858 5.159056 12 H 2.082851 1.096517 2.151587 2.795969 4.215630 13 H 2.177284 1.105016 2.159275 2.771645 4.205720 14 H 2.654017 2.143212 1.097978 2.177111 2.799401 15 H 2.712096 2.151844 1.100890 2.164722 2.790805 16 H 4.186542 2.813893 2.177053 1.097196 2.144587 17 H 4.148146 2.799369 2.171549 1.097705 2.149888 18 H 5.129431 4.192586 2.763529 2.154134 1.108693 19 H 5.085794 4.172098 2.745866 2.145827 1.109629 20 H 8.602173 7.258637 6.225015 4.752636 3.902809 21 H 9.430615 8.214751 6.968018 5.656453 4.429844 22 H 8.625134 7.670852 6.213477 5.291680 3.777902 23 H 7.004432 6.161777 4.658316 3.980133 2.463117 6 7 8 9 10 6 N 0.000000 7 C 1.283865 0.000000 8 N 2.293094 1.369467 0.000000 9 N 2.367584 1.374930 2.309529 0.000000 10 H 7.042415 8.193825 9.331757 8.578617 0.000000 11 H 6.443455 7.482314 8.715190 7.681430 1.624072 12 H 5.133141 6.341532 7.354012 6.943240 2.379304 13 H 5.111832 6.334283 7.349439 6.950104 2.447841 14 H 4.126099 5.056166 6.314022 5.214614 3.598972 15 H 4.116646 5.058651 6.325699 5.223676 3.636577 16 H 2.659428 3.885893 4.819106 4.691031 4.810553 17 H 2.662826 3.877181 4.796026 4.681664 4.779364 18 H 2.119872 2.693822 3.998101 2.775782 6.039842 19 H 2.127267 2.686813 3.978014 2.763263 6.003708 20 H 2.471472 2.033265 1.002395 3.215684 9.311923 21 H 3.214214 2.094934 1.002827 2.529129 10.246876 22 H 3.271376 2.100832 2.529745 1.004077 9.560999 23 H 2.617738 2.056638 3.225485 1.002198 7.967398 11 12 13 14 15 11 H 0.000000 12 H 2.928236 0.000000 13 H 2.457748 1.766004 0.000000 14 H 2.989226 2.480154 3.057390 0.000000 15 H 2.502961 3.055944 2.513218 1.761382 0.000000 16 H 4.354026 3.154333 2.574161 3.087194 2.520986 17 H 4.651562 2.588135 3.095832 2.537529 3.075804 18 H 5.040122 4.728780 4.386300 3.096108 2.538546 19 H 5.287889 4.360503 4.704145 2.529718 3.079179 20 H 8.839731 7.231548 7.233301 6.529751 6.554748 21 H 9.561862 8.309068 8.292450 7.132039 7.126978 22 H 8.626074 7.941896 7.944385 6.165518 6.167540 23 H 6.984116 6.507998 6.533150 4.544192 4.571698 16 17 18 19 20 16 H 0.000000 17 H 1.759200 0.000000 18 H 2.492060 3.057408 0.000000 19 H 3.047913 2.492235 1.766729 0.000000 20 H 4.716161 4.669561 4.430211 4.388556 0.000000 21 H 5.759755 5.760499 4.694354 4.703486 1.731991 22 H 5.661581 5.661024 3.710070 3.713656 3.526713 23 H 4.513586 4.489342 2.292313 2.242944 4.056142 21 22 23 21 H 0.000000 22 H 2.334695 0.000000 23 H 3.528234 1.717458 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.596832 0.387886 -0.102216 2 6 0 -3.421724 -0.502931 -0.010862 3 6 0 -2.129998 0.312947 -0.007091 4 6 0 -0.863100 -0.554116 0.023425 5 6 0 0.427117 0.272795 0.016734 6 7 0 1.580428 -0.586553 0.038203 7 6 0 2.743635 -0.044096 0.006608 8 7 0 3.859009 -0.838370 -0.015994 9 7 0 3.001465 1.306023 -0.027101 10 1 0 -5.448651 -0.172004 -0.087489 11 1 0 -4.634157 0.965011 0.737986 12 1 0 -3.435367 -1.146909 -0.898249 13 1 0 -3.429436 -1.173303 0.867547 14 1 0 -2.129173 0.961408 -0.893123 15 1 0 -2.134632 0.980704 0.868145 16 1 0 -0.855805 -1.191306 0.916608 17 1 0 -0.849142 -1.229022 -0.842176 18 1 0 0.403747 0.958819 0.887381 19 1 0 0.400273 0.927094 -0.879060 20 1 0 3.714523 -1.829468 -0.056540 21 1 0 4.792797 -0.477899 0.045338 22 1 0 3.928873 1.690399 -0.008663 23 1 0 2.232073 1.945984 -0.080828 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5569062 0.4542819 0.4299169 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2910650759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.947655738 A.U. after 14 cycles Convg = 0.9287D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008763850 RMS 0.001560413 Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.78D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00231 0.00811 0.01804 Eigenvalues --- 0.03092 0.03219 0.03225 0.03263 0.03265 Eigenvalues --- 0.03311 0.03360 0.03398 0.04309 0.04623 Eigenvalues --- 0.04702 0.04717 0.04983 0.05518 0.06153 Eigenvalues --- 0.08326 0.08391 0.09080 0.11403 0.12218 Eigenvalues --- 0.12257 0.12722 0.13867 0.15865 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16209 0.21785 Eigenvalues --- 0.21892 0.21918 0.22026 0.24103 0.25012 Eigenvalues --- 0.25618 0.27565 0.28021 0.28307 0.34287 Eigenvalues --- 0.34336 0.34346 0.34366 0.34367 0.34423 Eigenvalues --- 0.34547 0.34610 0.36399 0.43944 0.44066 Eigenvalues --- 0.44385 0.60689 0.60961 0.61110 0.62458 Eigenvalues --- 0.67017 0.72529 0.729941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.92393 0.17889 -0.10282 Cosine: 0.976 > 0.840 Length: 0.832 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02780784 RMS(Int)= 0.00026705 Iteration 2 RMS(Cart)= 0.00039543 RMS(Int)= 0.00004712 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79193 -0.00365 0.00157 -0.01091 -0.00934 2.78258 R2 1.92649 0.00009 -0.00017 0.00029 0.00012 1.92661 R3 1.92753 0.00045 -0.00019 0.00105 0.00086 1.92838 R4 2.88716 0.00088 -0.00074 0.00305 0.00232 2.88947 R5 2.07212 0.00085 0.00031 0.00209 0.00239 2.07451 R6 2.08818 0.00036 0.00069 0.00074 0.00143 2.08961 R7 2.90167 -0.00148 -0.00034 -0.00526 -0.00560 2.89607 R8 2.07488 0.00001 0.00016 0.00004 0.00020 2.07507 R9 2.08038 0.00056 0.00029 0.00149 0.00178 2.08216 R10 2.89596 0.00044 -0.00064 0.00162 0.00098 2.89694 R11 2.07340 0.00061 0.00014 0.00160 0.00174 2.07514 R12 2.07436 0.00015 0.00018 0.00036 0.00055 2.07491 R13 2.71823 0.00599 0.00203 0.01194 0.01397 2.73220 R14 2.09513 0.00016 0.00139 -0.00076 0.00062 2.09575 R15 2.09689 -0.00006 0.00145 -0.00136 0.00009 2.09699 R16 2.42615 0.00456 0.00245 0.00219 0.00464 2.43080 R17 2.58792 0.00876 0.00972 0.00376 0.01347 2.60139 R18 2.59824 0.00684 0.00933 0.00204 0.01138 2.60962 R19 1.89425 0.00360 0.00761 -0.00079 0.00681 1.90107 R20 1.89507 0.00204 0.00788 -0.00351 0.00437 1.89944 R21 1.89743 0.00216 0.00799 -0.00335 0.00464 1.90207 R22 1.89388 0.00294 0.00766 -0.00190 0.00576 1.89964 A1 1.90980 -0.00007 0.00017 0.00075 0.00090 1.91070 A2 1.89581 0.00081 0.00036 0.00524 0.00558 1.90140 A3 1.84239 -0.00018 -0.00017 0.00016 -0.00005 1.84234 A4 1.92905 0.00023 -0.00081 0.00237 0.00158 1.93062 A5 1.86939 0.00040 0.00114 0.00485 0.00596 1.87534 A6 1.99258 -0.00079 -0.00251 -0.00482 -0.00730 1.98529 A7 1.90302 0.00006 0.00142 0.00260 0.00399 1.90701 A8 1.90488 0.00027 -0.00054 -0.00006 -0.00056 1.90432 A9 1.86183 -0.00015 0.00155 -0.00480 -0.00327 1.85856 A10 1.97804 -0.00034 -0.00030 -0.00093 -0.00122 1.97681 A11 1.89023 0.00012 0.00006 -0.00002 0.00005 1.89028 A12 1.89897 0.00027 0.00007 0.00303 0.00310 1.90207 A13 1.92721 0.00007 -0.00038 0.00033 -0.00006 1.92715 A14 1.90730 0.00011 -0.00011 0.00167 0.00156 1.90885 A15 1.85806 -0.00022 0.00072 -0.00428 -0.00356 1.85450 A16 1.97128 0.00088 -0.00066 0.00618 0.00552 1.97679 A17 1.92794 -0.00061 -0.00057 -0.00194 -0.00252 1.92542 A18 1.91984 0.00015 -0.00041 0.00241 0.00201 1.92185 A19 1.88738 0.00021 0.00039 0.00267 0.00306 1.89044 A20 1.89400 -0.00064 0.00023 -0.00420 -0.00397 1.89003 A21 1.85958 -0.00004 0.00113 -0.00587 -0.00474 1.85484 A22 1.93115 0.00011 -0.00145 0.00107 -0.00035 1.93081 A23 1.88884 -0.00030 -0.00066 -0.00023 -0.00086 1.88798 A24 1.87688 0.00103 -0.00010 0.00841 0.00832 1.88520 A25 1.95503 -0.00000 -0.00026 -0.00080 -0.00108 1.95395 A26 1.96462 -0.00080 0.00077 -0.00654 -0.00582 1.95879 A27 1.84272 0.00000 0.00189 -0.00147 0.00030 1.84302 A28 2.06422 0.00140 0.00036 -0.00106 -0.00070 2.06352 A29 2.08664 -0.00151 0.00040 -0.00522 -0.00484 2.08179 A30 2.19617 0.00136 -0.00213 0.00953 0.00738 2.20355 A31 2.00026 0.00016 0.00174 -0.00413 -0.00242 1.99784 A32 2.04510 -0.00016 0.00052 -0.00341 -0.00313 2.04198 A33 2.15184 0.00049 0.00046 0.00278 0.00300 2.15485 A34 2.08529 -0.00039 -0.00092 -0.00114 -0.00230 2.08299 A35 2.15156 -0.00103 0.00031 -0.00546 -0.00515 2.14640 A36 2.07646 0.00164 0.00035 0.00847 0.00882 2.08528 A37 2.05513 -0.00061 -0.00065 -0.00301 -0.00367 2.05147 D1 -3.12495 -0.00003 0.00294 -0.01149 -0.00854 -3.13348 D2 1.08723 -0.00046 0.00102 -0.01882 -0.01782 1.06941 D3 -0.96967 -0.00007 -0.00012 -0.01330 -0.01346 -0.98312 D4 -1.12181 0.00016 0.00295 -0.00804 -0.00506 -1.12687 D5 3.09036 -0.00028 0.00103 -0.01538 -0.01434 3.07602 D6 1.03347 0.00011 -0.00011 -0.00986 -0.00998 1.02349 D7 -3.09703 -0.00041 -0.00127 -0.01486 -0.01613 -3.11316 D8 -0.95233 -0.00046 -0.00191 -0.01508 -0.01699 -0.96932 D9 1.06061 -0.00051 -0.00098 -0.01855 -0.01954 1.04107 D10 -1.04659 0.00024 0.00049 -0.00600 -0.00551 -1.05210 D11 1.09811 0.00019 -0.00015 -0.00622 -0.00637 1.09174 D12 3.11104 0.00014 0.00078 -0.00969 -0.00891 3.10213 D13 0.98098 0.00024 0.00280 -0.01032 -0.00751 0.97346 D14 3.12568 0.00019 0.00216 -0.01054 -0.00837 3.11730 D15 -1.14458 0.00014 0.00309 -0.01401 -0.01092 -1.15549 D16 3.13432 -0.00023 -0.00104 0.00867 0.00763 -3.14123 D17 -1.03261 0.00021 -0.00139 0.01500 0.01360 -1.01901 D18 1.01537 -0.00011 -0.00060 0.00810 0.00750 1.02286 D19 1.01018 -0.00020 -0.00065 0.00911 0.00847 1.01865 D20 3.12644 0.00024 -0.00100 0.01544 0.01444 3.14088 D21 -1.10877 -0.00009 -0.00020 0.00854 0.00833 -1.10044 D22 -1.02797 -0.00004 -0.00123 0.01313 0.01190 -1.01607 D23 1.08829 0.00040 -0.00158 0.01945 0.01787 1.10615 D24 3.13626 0.00007 -0.00079 0.01255 0.01176 -3.13516 D25 -3.13576 -0.00014 -0.00624 -0.01304 -0.01928 3.12815 D26 0.99932 -0.00001 -0.00460 -0.01257 -0.01714 0.98217 D27 -0.98364 -0.00038 -0.00631 -0.01492 -0.02122 -1.00487 D28 1.00836 -0.00009 -0.00537 -0.01654 -0.02193 0.98643 D29 -1.13976 0.00004 -0.00373 -0.01607 -0.01980 -1.15956 D30 -3.12272 -0.00033 -0.00544 -0.01843 -0.02388 3.13659 D31 -1.00226 0.00018 -0.00702 -0.00886 -0.01590 -1.01815 D32 3.13282 0.00031 -0.00538 -0.00839 -0.01376 3.11905 D33 1.14986 -0.00006 -0.00709 -0.01075 -0.01784 1.13201 D34 3.11590 0.00043 0.00005 0.00558 0.00563 3.12153 D35 -1.05804 0.00013 -0.00182 0.00548 0.00357 -1.05447 D36 1.01540 -0.00042 0.00059 -0.00148 -0.00079 1.01461 D37 -3.10638 -0.00057 -0.00409 -0.00998 -0.01408 -3.12046 D38 0.01772 -0.00003 -0.00277 0.00353 0.00078 0.01850 D39 0.05594 -0.00120 0.00452 -0.04018 -0.03569 0.02026 D40 -3.03854 0.00026 0.00232 0.00382 0.00609 -3.03245 D41 -3.07005 -0.00171 0.00335 -0.05236 -0.04895 -3.11900 D42 0.11865 -0.00024 0.00114 -0.00835 -0.00718 0.11148 D43 3.09086 0.00064 -0.00306 0.02272 0.01963 3.11049 D44 -0.06039 0.00064 -0.00305 0.02258 0.01950 -0.04089 D45 -0.06747 0.00115 -0.00181 0.03562 0.03384 -0.03363 D46 3.06446 0.00115 -0.00179 0.03548 0.03371 3.09818 Item Value Threshold Converged? Maximum Force 0.008764 0.002500 NO RMS Force 0.001560 0.001667 YES Maximum Displacement 0.123463 0.010000 NO RMS Displacement 0.027787 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472480 0.000000 3 C 2.468141 1.529043 0.000000 4 C 3.846849 2.556877 1.532534 0.000000 5 C 5.028089 3.928287 2.560164 1.532997 0.000000 6 N 6.259015 5.006753 3.825302 2.449915 1.445815 7 C 7.362753 6.189681 4.896840 3.650299 2.346161 8 N 8.555468 7.297047 6.112308 4.742187 3.620871 9 N 7.678691 6.694490 5.249446 4.306632 2.791568 10 H 1.019517 2.051491 3.353982 4.597076 5.894205 11 H 1.020457 2.045740 2.697916 4.124329 5.163395 12 H 2.083927 1.097782 2.156536 2.800368 4.224599 13 H 2.168499 1.105775 2.160498 2.766017 4.201633 14 H 2.661541 2.144398 1.098082 2.174535 2.806747 15 H 2.705941 2.155904 1.101832 2.163968 2.790852 16 H 4.168930 2.802879 2.173305 1.098119 2.148000 17 H 4.150004 2.801369 2.170619 1.097994 2.147602 18 H 5.120132 4.189278 2.759745 2.154188 1.109023 19 H 5.115127 4.193724 2.767674 2.152583 1.109678 20 H 8.604519 7.259319 6.232457 4.759160 3.912757 21 H 9.446387 8.227426 6.986083 5.671154 4.447240 22 H 8.656059 7.696252 6.241007 5.311248 3.797987 23 H 7.042872 6.197516 4.693674 4.009990 2.491773 6 7 8 9 10 6 N 0.000000 7 C 1.286322 0.000000 8 N 2.298173 1.376597 0.000000 9 N 2.379619 1.380952 2.318792 0.000000 10 H 7.044074 8.200372 9.338971 8.601705 0.000000 11 H 6.445707 7.489225 8.720287 7.706764 1.624453 12 H 5.147310 6.360145 7.377255 6.974261 2.374721 13 H 5.102652 6.327620 7.338434 6.959568 2.442700 14 H 4.143230 5.078468 6.344513 5.249065 3.603012 15 H 4.118669 5.061572 6.329619 5.238627 3.635589 16 H 2.657252 3.886774 4.816102 4.705599 4.793071 17 H 2.670993 3.886985 4.814185 4.698135 4.779939 18 H 2.125841 2.699411 4.006729 2.789192 6.032334 19 H 2.129734 2.689155 3.990188 2.775773 6.030114 20 H 2.472729 2.040671 1.006000 3.228205 9.309838 21 H 3.222670 2.105055 1.005138 2.540119 10.258844 22 H 3.282275 2.105562 2.532445 1.006534 9.589656 23 H 2.641570 2.069724 3.241685 1.005244 8.005064 11 12 13 14 15 11 H 0.000000 12 H 2.931720 0.000000 13 H 2.448983 1.765472 0.000000 14 H 3.007341 2.482930 3.058725 0.000000 15 H 2.503412 3.062357 2.521645 1.759875 0.000000 16 H 4.337678 3.148008 2.557692 3.084614 2.525212 17 H 4.655036 2.596952 3.094390 2.533593 3.076531 18 H 5.033904 4.732337 4.381261 3.094458 2.531394 19 H 5.323709 4.385250 4.718285 2.558604 3.098027 20 H 8.830953 7.252767 7.207557 6.560016 6.547640 21 H 9.571763 8.336735 8.284392 7.168620 7.134511 22 H 8.659489 7.974758 7.957726 6.204680 6.190209 23 H 7.022960 6.553935 6.558091 4.591200 4.595631 16 17 18 19 20 16 H 0.000000 17 H 1.757053 0.000000 18 H 2.502965 3.055729 0.000000 19 H 3.055240 2.489470 1.767231 0.000000 20 H 4.696847 4.692682 4.428318 4.406504 0.000000 21 H 5.760100 5.781589 4.706709 4.720739 1.735935 22 H 5.679314 5.676455 3.732479 3.727207 3.533405 23 H 4.540874 4.519390 2.307998 2.273837 4.077174 21 22 23 21 H 0.000000 22 H 2.338777 0.000000 23 H 3.543072 1.720260 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.603472 0.380612 -0.067324 2 6 0 -3.426191 -0.502265 -0.015005 3 6 0 -2.136601 0.319273 -0.017227 4 6 0 -0.869661 -0.542901 -0.003907 5 6 0 0.423247 0.280789 -0.005627 6 7 0 1.579691 -0.586422 0.025438 7 6 0 2.746581 -0.045510 0.005265 8 7 0 3.862448 -0.851642 0.008738 9 7 0 3.018883 1.308023 -0.023487 10 1 0 -5.452386 -0.183888 -0.057271 11 1 0 -4.636424 0.939689 0.785717 12 1 0 -3.451846 -1.138484 -0.909260 13 1 0 -3.419394 -1.184342 0.855317 14 1 0 -2.145745 0.973137 -0.899362 15 1 0 -2.134545 0.985411 0.860434 16 1 0 -0.861838 -1.195543 0.879192 17 1 0 -0.856002 -1.207503 -0.877811 18 1 0 0.396785 0.967900 0.864494 19 1 0 0.412564 0.934365 -0.902348 20 1 0 3.707700 -1.845669 0.009117 21 1 0 4.800623 -0.499122 0.085289 22 1 0 3.954471 1.679044 -0.012169 23 1 0 2.258944 1.964689 -0.065899 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5306366 0.4525838 0.4282534 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 446.4404501712 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.948166951 A.U. after 11 cycles Convg = 0.7030D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002218776 RMS 0.000394903 Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 1.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00236 0.00795 0.01800 Eigenvalues --- 0.02117 0.03220 0.03221 0.03256 0.03294 Eigenvalues --- 0.03351 0.03359 0.03439 0.04365 0.04577 Eigenvalues --- 0.04710 0.04727 0.04980 0.05495 0.06117 Eigenvalues --- 0.08389 0.08392 0.09130 0.11379 0.12256 Eigenvalues --- 0.12328 0.12740 0.13955 0.15825 0.16000 Eigenvalues --- 0.16000 0.16004 0.16118 0.16168 0.21808 Eigenvalues --- 0.21907 0.21920 0.22065 0.24612 0.25017 Eigenvalues --- 0.25779 0.27609 0.28084 0.28394 0.34275 Eigenvalues --- 0.34336 0.34343 0.34367 0.34372 0.34437 Eigenvalues --- 0.34579 0.34677 0.36240 0.43935 0.44060 Eigenvalues --- 0.45023 0.60954 0.60995 0.61143 0.64849 Eigenvalues --- 0.67285 0.72461 0.778321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43124 -0.37449 -0.06727 0.01052 Cosine: 0.961 > 0.500 Length: 1.028 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01359233 RMS(Int)= 0.00032302 Iteration 2 RMS(Cart)= 0.00029104 RMS(Int)= 0.00016261 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78258 -0.00112 -0.00404 -0.00243 -0.00647 2.77611 R2 1.92661 -0.00006 -0.00001 -0.00020 -0.00021 1.92640 R3 1.92838 -0.00012 0.00031 -0.00054 -0.00023 1.92816 R4 2.88947 0.00014 0.00044 0.00037 0.00080 2.89028 R5 2.07451 0.00001 0.00117 -0.00047 0.00069 2.07520 R6 2.08961 0.00019 0.00105 0.00039 0.00144 2.09105 R7 2.89607 -0.00019 -0.00309 0.00033 -0.00276 2.89331 R8 2.07507 0.00005 0.00024 0.00015 0.00039 2.07546 R9 2.08216 -0.00004 0.00101 -0.00058 0.00044 2.08260 R10 2.89694 -0.00046 -0.00006 -0.00240 -0.00246 2.89449 R11 2.07514 0.00007 0.00087 -0.00010 0.00077 2.07591 R12 2.07491 0.00013 0.00037 0.00039 0.00077 2.07567 R13 2.73220 0.00168 0.00776 0.00197 0.00972 2.74192 R14 2.09575 -0.00020 0.00051 -0.00095 -0.00044 2.09531 R15 2.09699 -0.00060 0.00033 -0.00248 -0.00214 2.09484 R16 2.43080 -0.00033 0.00101 -0.00110 -0.00009 2.43070 R17 2.60139 0.00222 0.00699 0.00219 0.00918 2.61057 R18 2.60962 0.00067 0.00620 -0.00040 0.00580 2.61542 R19 1.90107 0.00025 0.00363 -0.00029 0.00333 1.90440 R20 1.89944 -0.00009 0.00248 -0.00056 0.00192 1.90136 R21 1.90207 -0.00007 0.00267 -0.00056 0.00211 1.90418 R22 1.89964 0.00005 0.00311 -0.00054 0.00257 1.90221 A1 1.91070 0.00020 0.00139 0.00217 0.00355 1.91425 A2 1.90140 0.00013 0.00300 0.00079 0.00378 1.90518 A3 1.84234 -0.00001 -0.00068 0.00237 0.00165 1.84400 A4 1.93062 0.00021 0.00092 0.00128 0.00217 1.93279 A5 1.87534 0.00005 0.00160 0.00049 0.00210 1.87744 A6 1.98529 0.00001 0.00059 0.00088 0.00147 1.98675 A7 1.90701 -0.00018 0.00054 -0.00236 -0.00184 1.90517 A8 1.90432 -0.00011 -0.00067 -0.00069 -0.00142 1.90290 A9 1.85856 0.00000 -0.00297 0.00021 -0.00277 1.85579 A10 1.97681 -0.00002 -0.00089 0.00040 -0.00049 1.97632 A11 1.89028 -0.00000 -0.00010 0.00015 0.00004 1.89033 A12 1.90207 -0.00011 0.00153 -0.00280 -0.00126 1.90080 A13 1.92715 0.00006 0.00078 0.00120 0.00198 1.92913 A14 1.90885 0.00011 0.00092 0.00074 0.00167 1.91052 A15 1.85450 -0.00003 -0.00234 0.00024 -0.00210 1.85240 A16 1.97679 0.00006 0.00310 -0.00081 0.00228 1.97907 A17 1.92542 0.00004 -0.00022 0.00059 0.00037 1.92579 A18 1.92185 -0.00002 0.00125 -0.00031 0.00094 1.92279 A19 1.89044 -0.00008 0.00053 -0.00131 -0.00079 1.88965 A20 1.89003 0.00001 -0.00201 0.00134 -0.00069 1.88935 A21 1.85484 -0.00002 -0.00303 0.00059 -0.00246 1.85238 A22 1.93081 -0.00037 -0.00059 -0.00328 -0.00387 1.92694 A23 1.88798 0.00026 -0.00046 0.00332 0.00284 1.89082 A24 1.88520 0.00032 0.00287 0.00223 0.00509 1.89029 A25 1.95395 -0.00010 0.00162 -0.00380 -0.00218 1.95177 A26 1.95879 -0.00016 -0.00140 -0.00325 -0.00464 1.95415 A27 1.84302 0.00010 -0.00199 0.00556 0.00354 1.84656 A28 2.06352 -0.00023 -0.00573 0.00062 -0.00510 2.05842 A29 2.08179 0.00000 -0.00140 0.00077 -0.00064 2.08115 A30 2.20355 -0.00011 0.00503 -0.00277 0.00225 2.20579 A31 1.99784 0.00011 -0.00359 0.00198 -0.00163 1.99622 A32 2.04198 -0.00014 -0.00310 -0.00120 -0.00525 2.03673 A33 2.15485 0.00002 0.00270 -0.00226 -0.00050 2.15435 A34 2.08299 0.00001 -0.00070 -0.00078 -0.00245 2.08054 A35 2.14640 -0.00050 -0.00107 -0.00391 -0.00500 2.14141 A36 2.08528 0.00044 0.00323 0.00231 0.00553 2.09081 A37 2.05147 0.00006 -0.00216 0.00151 -0.00066 2.05080 D1 -3.13348 -0.00019 -0.00608 -0.01350 -0.01961 3.13009 D2 1.06941 -0.00013 -0.00820 -0.01167 -0.01990 1.04951 D3 -0.98312 -0.00017 -0.00596 -0.01278 -0.01872 -1.00184 D4 -1.12687 -0.00002 -0.00452 -0.00906 -0.01359 -1.14046 D5 3.07602 0.00004 -0.00664 -0.00724 -0.01388 3.06214 D6 1.02349 0.00000 -0.00440 -0.00834 -0.01270 1.01079 D7 -3.11316 0.00000 -0.00542 0.00772 0.00230 -3.11086 D8 -0.96932 0.00007 -0.00509 0.00963 0.00453 -0.96479 D9 1.04107 -0.00004 -0.00710 0.00852 0.00141 1.04248 D10 -1.05210 0.00008 -0.00260 0.00764 0.00503 -1.04707 D11 1.09174 0.00014 -0.00227 0.00955 0.00727 1.09900 D12 3.10213 0.00004 -0.00429 0.00844 0.00414 3.10627 D13 0.97346 -0.00008 -0.00629 0.00620 -0.00008 0.97338 D14 3.11730 -0.00001 -0.00596 0.00811 0.00216 3.11946 D15 -1.15549 -0.00012 -0.00798 0.00699 -0.00097 -1.15646 D16 -3.14123 0.00005 0.00409 -0.00513 -0.00104 3.14092 D17 -1.01901 0.00002 0.00676 -0.00696 -0.00020 -1.01921 D18 1.02286 0.00001 0.00366 -0.00607 -0.00242 1.02045 D19 1.01865 0.00003 0.00428 -0.00648 -0.00220 1.01645 D20 3.14088 -0.00001 0.00694 -0.00831 -0.00136 3.13951 D21 -1.10044 -0.00001 0.00385 -0.00743 -0.00359 -1.10402 D22 -1.01607 -0.00003 0.00612 -0.00791 -0.00179 -1.01786 D23 1.10615 -0.00006 0.00879 -0.00974 -0.00095 1.10520 D24 -3.13516 -0.00007 0.00569 -0.00885 -0.00317 -3.13833 D25 3.12815 0.00004 -0.00338 0.01275 0.00937 3.13752 D26 0.98217 0.00022 -0.00472 0.01737 0.01266 0.99483 D27 -1.00487 -0.00018 -0.00360 0.00811 0.00450 -1.00037 D28 0.98643 0.00000 -0.00554 0.01348 0.00794 0.99437 D29 -1.15956 0.00018 -0.00688 0.01810 0.01124 -1.14832 D30 3.13659 -0.00022 -0.00576 0.00884 0.00308 3.13967 D31 -1.01815 0.00006 -0.00118 0.01278 0.01159 -1.00656 D32 3.11905 0.00024 -0.00252 0.01740 0.01488 3.13393 D33 1.13201 -0.00016 -0.00139 0.00814 0.00673 1.13874 D34 3.12153 0.00003 0.00224 0.00084 0.00307 3.12461 D35 -1.05447 0.00004 0.00233 0.00021 0.00255 -1.05192 D36 1.01461 -0.00001 -0.00006 0.00249 0.00242 1.01703 D37 -3.12046 0.00011 -0.00236 0.00573 0.00337 -3.11709 D38 0.01850 -0.00007 0.00279 -0.00449 -0.00171 0.01679 D39 0.02026 -0.00121 -0.01959 -0.04248 -0.06201 -0.04175 D40 -3.03245 0.00032 0.00039 0.01328 0.01360 -3.01885 D41 -3.11900 -0.00105 -0.02417 -0.03342 -0.05752 3.10667 D42 0.11148 0.00048 -0.00420 0.02235 0.01809 0.12957 D43 3.11049 0.00081 0.01128 0.03012 0.04140 -3.13130 D44 -0.04089 0.00057 0.01130 0.01967 0.03096 -0.00993 D45 -0.03363 0.00063 0.01620 0.02032 0.03653 0.00290 D46 3.09818 0.00040 0.01622 0.00987 0.02609 3.12427 Item Value Threshold Converged? Maximum Force 0.002219 0.002500 YES RMS Force 0.000395 0.001667 YES Maximum Displacement 0.064801 0.010000 NO RMS Displacement 0.013568 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469055 0.000000 3 C 2.467555 1.529468 0.000000 4 C 3.843566 2.555596 1.531072 0.000000 5 C 5.027113 3.927427 2.559775 1.531697 0.000000 6 N 6.257914 5.005269 3.826807 2.449718 1.450959 7 C 7.361494 6.187497 4.896747 3.648336 2.347049 8 N 8.558008 7.299244 6.117281 4.746124 3.627670 9 N 7.681250 6.695106 5.250932 4.305688 2.792161 10 H 1.019406 2.050825 3.354723 4.595155 5.893746 11 H 1.020336 2.045252 2.706709 4.129940 5.174200 12 H 2.082788 1.098149 2.155828 2.795533 4.219779 13 H 2.167075 1.106536 2.160385 2.763907 4.199362 14 H 2.660350 2.144954 1.098287 2.174837 2.807928 15 H 2.706165 2.155513 1.102064 2.164084 2.793540 16 H 4.166007 2.801885 2.172589 1.098524 2.146569 17 H 4.145604 2.799730 2.170319 1.098399 2.146253 18 H 5.130660 4.196329 2.768293 2.155010 1.108791 19 H 5.117865 4.196948 2.770197 2.154428 1.108544 20 H 8.602981 7.258093 6.234720 4.761309 3.917997 21 H 9.449655 8.229750 6.990953 5.674530 4.453211 22 H 8.661121 7.698457 6.244459 5.311070 3.799703 23 H 7.050899 6.203592 4.699736 4.014079 2.496913 6 7 8 9 10 6 N 0.000000 7 C 1.286274 0.000000 8 N 2.301943 1.381456 0.000000 9 N 2.383692 1.384022 2.324240 0.000000 10 H 7.042529 8.198673 9.340753 8.604001 0.000000 11 H 6.458078 7.502011 8.737792 7.723230 1.625288 12 H 5.137521 6.350719 7.369752 6.970164 2.369065 13 H 5.100325 6.324244 7.340750 6.957940 2.450321 14 H 4.145392 5.079384 6.348832 5.252522 3.598547 15 H 4.127086 5.067636 6.342446 5.244135 3.640925 16 H 2.657978 3.885119 4.822287 4.703388 4.794867 17 H 2.663130 3.880270 4.810232 4.696111 4.773164 18 H 2.128636 2.696535 4.010205 2.785268 6.045149 19 H 2.130114 2.685468 3.990280 2.772375 6.030917 20 H 2.472875 2.043257 1.007764 3.233331 9.307390 21 H 3.226494 2.110088 1.006155 2.545621 10.261446 22 H 3.284918 2.106527 2.531903 1.007648 9.594115 23 H 2.652146 2.076840 3.250882 1.006604 8.013100 11 12 13 14 15 11 H 0.000000 12 H 2.932008 0.000000 13 H 2.446255 1.764550 0.000000 14 H 3.016219 2.484885 3.059196 0.000000 15 H 2.514077 3.061641 2.520668 1.758835 0.000000 16 H 4.341547 3.142717 2.555092 3.085263 2.525599 17 H 4.658614 2.590821 3.091465 2.536400 3.077366 18 H 5.056775 4.735309 4.384050 3.106054 2.543879 19 H 5.337903 4.386825 4.719808 2.563405 3.100860 20 H 8.839067 7.246767 7.201191 6.567838 6.551632 21 H 9.589312 8.331048 8.285220 7.174625 7.145554 22 H 8.682547 7.967877 7.960844 6.205799 6.203159 23 H 7.040630 6.561088 6.557949 4.604631 4.598226 16 17 18 19 20 16 H 0.000000 17 H 1.756080 0.000000 18 H 2.499128 3.056157 0.000000 19 H 3.055936 2.494391 1.768510 0.000000 20 H 4.693097 4.694553 4.420442 4.415591 0.000000 21 H 5.763294 5.779892 4.706751 4.722541 1.737089 22 H 5.682487 5.669225 3.738510 3.717621 3.533976 23 H 4.537660 4.530005 2.298346 2.285960 4.086563 21 22 23 21 H 0.000000 22 H 2.339541 0.000000 23 H 3.549953 1.722028 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.603918 0.373564 -0.074204 2 6 0 -3.425636 -0.501661 -0.012919 3 6 0 -2.137560 0.323034 -0.016315 4 6 0 -0.870320 -0.535981 0.003072 5 6 0 0.421908 0.286346 -0.001216 6 7 0 1.578738 -0.589110 0.023313 7 6 0 2.745128 -0.047216 0.003667 8 7 0 3.864992 -0.856089 -0.003340 9 7 0 3.019967 1.309027 -0.020520 10 1 0 -5.451813 -0.192299 -0.082108 11 1 0 -4.652361 0.930182 0.779561 12 1 0 -3.443972 -1.145049 -0.902664 13 1 0 -3.417458 -1.179910 0.861343 14 1 0 -2.147573 0.974856 -0.900206 15 1 0 -2.140317 0.993261 0.858518 16 1 0 -0.862524 -1.185029 0.889317 17 1 0 -0.854136 -1.206707 -0.866609 18 1 0 0.403418 0.969668 0.871794 19 1 0 0.415594 0.940124 -0.896428 20 1 0 3.705875 -1.850031 0.045127 21 1 0 4.803538 -0.504271 0.084419 22 1 0 3.959004 1.673742 -0.043927 23 1 0 2.263144 1.972596 -0.032613 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5209684 0.4523917 0.4280400 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 446.2100435243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.948395294 A.U. after 11 cycles Convg = 0.2846D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002168981 RMS 0.000437445 Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 1.25D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00239 0.00618 0.00994 Eigenvalues --- 0.01806 0.03216 0.03229 0.03263 0.03331 Eigenvalues --- 0.03346 0.03398 0.03964 0.04377 0.04542 Eigenvalues --- 0.04705 0.04778 0.05007 0.05530 0.06070 Eigenvalues --- 0.08399 0.08429 0.09156 0.11451 0.12255 Eigenvalues --- 0.12354 0.12758 0.13962 0.15962 0.15996 Eigenvalues --- 0.16000 0.16034 0.16103 0.16416 0.21883 Eigenvalues --- 0.21903 0.21968 0.22096 0.24500 0.25132 Eigenvalues --- 0.26177 0.27799 0.28106 0.28520 0.34328 Eigenvalues --- 0.34340 0.34358 0.34367 0.34391 0.34404 Eigenvalues --- 0.34604 0.34663 0.37084 0.43952 0.44057 Eigenvalues --- 0.47759 0.60955 0.61077 0.61220 0.64883 Eigenvalues --- 0.70713 0.72408 0.958811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.430 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.76957 -0.76957 Cosine: 0.549 > 0.500 Length: 1.825 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02483860 RMS(Int)= 0.00138905 Iteration 2 RMS(Cart)= 0.00105692 RMS(Int)= 0.00088318 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00088317 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088317 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77611 0.00030 -0.00498 -0.00244 -0.00742 2.76869 R2 1.92640 -0.00013 -0.00016 -0.00046 -0.00062 1.92578 R3 1.92816 -0.00017 -0.00018 -0.00034 -0.00052 1.92764 R4 2.89028 0.00010 0.00062 0.00120 0.00182 2.89210 R5 2.07520 -0.00016 0.00053 0.00029 0.00083 2.07603 R6 2.09105 -0.00009 0.00111 0.00043 0.00154 2.09259 R7 2.89331 0.00039 -0.00213 -0.00026 -0.00239 2.89092 R8 2.07546 -0.00006 0.00030 -0.00011 0.00019 2.07565 R9 2.08260 -0.00012 0.00034 0.00024 0.00057 2.08317 R10 2.89449 -0.00004 -0.00189 -0.00031 -0.00220 2.89229 R11 2.07591 -0.00014 0.00059 0.00010 0.00069 2.07660 R12 2.07567 -0.00011 0.00059 -0.00017 0.00041 2.07609 R13 2.74192 -0.00052 0.00748 0.00465 0.01214 2.75405 R14 2.09531 -0.00029 -0.00034 -0.00088 -0.00122 2.09409 R15 2.09484 -0.00033 -0.00165 -0.00135 -0.00300 2.09185 R16 2.43070 -0.00089 -0.00007 -0.00006 -0.00013 2.43058 R17 2.61057 -0.00163 0.00707 0.00309 0.01016 2.62073 R18 2.61542 -0.00217 0.00446 0.00075 0.00522 2.62064 R19 1.90440 -0.00123 0.00256 0.00041 0.00297 1.90737 R20 1.90136 -0.00091 0.00148 0.00022 0.00170 1.90306 R21 1.90418 -0.00106 0.00162 -0.00000 0.00162 1.90579 R22 1.90221 -0.00132 0.00198 -0.00028 0.00170 1.90390 A1 1.91425 -0.00003 0.00273 0.00109 0.00380 1.91804 A2 1.90518 -0.00003 0.00291 0.00279 0.00568 1.91086 A3 1.84400 0.00007 0.00127 0.00117 0.00240 1.84639 A4 1.93279 0.00001 0.00167 0.00061 0.00228 1.93507 A5 1.87744 -0.00003 0.00161 0.00149 0.00311 1.88055 A6 1.98675 0.00005 0.00113 -0.00028 0.00085 1.98760 A7 1.90517 -0.00001 -0.00142 0.00038 -0.00104 1.90412 A8 1.90290 -0.00007 -0.00109 -0.00135 -0.00244 1.90046 A9 1.85579 0.00005 -0.00213 -0.00084 -0.00297 1.85282 A10 1.97632 0.00012 -0.00038 -0.00002 -0.00039 1.97592 A11 1.89033 -0.00006 0.00003 -0.00069 -0.00066 1.88967 A12 1.90080 -0.00005 -0.00097 0.00053 -0.00044 1.90036 A13 1.92913 -0.00004 0.00153 -0.00001 0.00151 1.93065 A14 1.91052 -0.00005 0.00128 0.00037 0.00165 1.91218 A15 1.85240 0.00007 -0.00162 -0.00020 -0.00182 1.85058 A16 1.97907 -0.00010 0.00175 0.00113 0.00289 1.98196 A17 1.92579 0.00002 0.00028 -0.00069 -0.00041 1.92537 A18 1.92279 -0.00002 0.00072 0.00027 0.00099 1.92378 A19 1.88965 0.00002 -0.00061 0.00079 0.00017 1.88982 A20 1.88935 0.00005 -0.00053 -0.00125 -0.00179 1.88756 A21 1.85238 0.00004 -0.00189 -0.00034 -0.00223 1.85015 A22 1.92694 0.00007 -0.00298 -0.00071 -0.00368 1.92325 A23 1.89082 -0.00001 0.00219 -0.00054 0.00162 1.89244 A24 1.89029 -0.00000 0.00392 0.00311 0.00700 1.89729 A25 1.95177 -0.00010 -0.00168 -0.00110 -0.00278 1.94899 A26 1.95415 -0.00007 -0.00357 -0.00261 -0.00617 1.94798 A27 1.84656 0.00011 0.00272 0.00214 0.00482 1.85138 A28 2.05842 0.00056 -0.00393 0.00173 -0.00220 2.05622 A29 2.08115 0.00013 -0.00049 -0.00081 -0.00131 2.07984 A30 2.20579 0.00003 0.00173 0.00298 0.00471 2.21050 A31 1.99622 -0.00015 -0.00125 -0.00217 -0.00342 1.99279 A32 2.03673 0.00005 -0.00404 -0.00576 -0.01486 2.02187 A33 2.15435 -0.00046 -0.00039 -0.00680 -0.01220 2.14214 A34 2.08054 0.00012 -0.00188 -0.00429 -0.01152 2.06902 A35 2.14141 -0.00003 -0.00384 -0.00220 -0.00624 2.13517 A36 2.09081 -0.00022 0.00426 0.00137 0.00544 2.09625 A37 2.05080 0.00024 -0.00051 0.00036 -0.00034 2.05046 D1 3.13009 -0.00005 -0.01509 -0.01316 -0.02826 3.10184 D2 1.04951 -0.00003 -0.01531 -0.01489 -0.03021 1.01930 D3 -1.00184 -0.00009 -0.01440 -0.01467 -0.02909 -1.03092 D4 -1.14046 -0.00000 -0.01046 -0.00959 -0.02003 -1.16049 D5 3.06214 0.00002 -0.01068 -0.01132 -0.02199 3.04015 D6 1.01079 -0.00005 -0.00977 -0.01110 -0.02086 0.98993 D7 -3.11086 0.00001 0.00177 -0.00915 -0.00738 -3.11825 D8 -0.96479 0.00000 0.00349 -0.00968 -0.00619 -0.97098 D9 1.04248 0.00003 0.00108 -0.01000 -0.00892 1.03356 D10 -1.04707 -0.00003 0.00387 -0.00672 -0.00285 -1.04993 D11 1.09900 -0.00004 0.00559 -0.00725 -0.00166 1.09734 D12 3.10627 -0.00001 0.00319 -0.00757 -0.00439 3.10188 D13 0.97338 -0.00001 -0.00006 -0.00825 -0.00831 0.96507 D14 3.11946 -0.00002 0.00166 -0.00878 -0.00712 3.11234 D15 -1.15646 0.00000 -0.00075 -0.00910 -0.00984 -1.16630 D16 3.14092 0.00001 -0.00080 0.00346 0.00266 -3.13960 D17 -1.01921 -0.00003 -0.00015 0.00476 0.00461 -1.01459 D18 1.02045 0.00002 -0.00186 0.00410 0.00223 1.02268 D19 1.01645 0.00002 -0.00170 0.00437 0.00268 1.01913 D20 3.13951 -0.00001 -0.00105 0.00568 0.00463 -3.13905 D21 -1.10402 0.00004 -0.00276 0.00501 0.00225 -1.10177 D22 -1.01786 -0.00001 -0.00138 0.00440 0.00302 -1.01484 D23 1.10520 -0.00004 -0.00073 0.00570 0.00497 1.11018 D24 -3.13833 0.00001 -0.00244 0.00504 0.00260 -3.13574 D25 3.13752 -0.00001 0.00721 -0.01084 -0.00363 3.13389 D26 0.99483 0.00007 0.00974 -0.00867 0.00109 0.99592 D27 -1.00037 -0.00006 0.00346 -0.01250 -0.00905 -1.00942 D28 0.99437 0.00002 0.00611 -0.01129 -0.00517 0.98920 D29 -1.14832 0.00010 0.00865 -0.00911 -0.00045 -1.14878 D30 3.13967 -0.00003 0.00237 -0.01294 -0.01059 3.12908 D31 -1.00656 -0.00007 0.00892 -0.01066 -0.00173 -1.00829 D32 3.13393 0.00001 0.01145 -0.00848 0.00298 3.13692 D33 1.13874 -0.00011 0.00518 -0.01231 -0.00715 1.13158 D34 3.12461 -0.00002 0.00237 0.00043 0.00280 3.12741 D35 -1.05192 -0.00004 0.00196 -0.00148 0.00048 -1.05144 D36 1.01703 -0.00001 0.00187 -0.00127 0.00058 1.01762 D37 -3.11709 0.00008 0.00260 0.00018 0.00278 -3.11431 D38 0.01679 -0.00001 -0.00132 0.00040 -0.00092 0.01586 D39 -0.04175 -0.00092 -0.04772 -0.06279 -0.10973 -0.15148 D40 -3.01885 0.00115 0.01047 0.05646 0.06616 -2.95268 D41 3.10667 -0.00084 -0.04426 -0.06301 -0.10651 3.00016 D42 0.12957 0.00123 0.01392 0.05624 0.06939 0.19896 D43 -3.13130 0.00060 0.03186 0.04111 0.07296 -3.05834 D44 -0.00993 0.00004 0.02383 0.01312 0.03696 0.02702 D45 0.00290 0.00051 0.02811 0.04132 0.06942 0.07232 D46 3.12427 -0.00004 0.02008 0.01334 0.03342 -3.12550 Item Value Threshold Converged? Maximum Force 0.002169 0.002500 YES RMS Force 0.000437 0.001667 YES Maximum Displacement 0.132835 0.010000 NO RMS Displacement 0.024781 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465127 0.000000 3 C 2.467092 1.530431 0.000000 4 C 3.840619 2.555013 1.529808 0.000000 5 C 5.027168 3.927708 2.560168 1.530531 0.000000 6 N 6.258715 5.005660 3.830098 2.450814 1.457381 7 C 7.364133 6.188574 4.900285 3.648576 2.351064 8 N 8.563005 7.302905 6.124754 4.751000 3.637226 9 N 7.694187 6.704744 5.261774 4.311187 2.799675 10 H 1.019076 2.049714 3.355281 4.593372 5.893877 11 H 1.020062 2.045507 2.719928 4.136610 5.187625 12 H 2.082006 1.098586 2.156228 2.795708 4.220251 13 H 2.164825 1.107351 2.160020 2.757978 4.193651 14 H 2.663533 2.145380 1.098388 2.174895 2.811702 15 H 2.702722 2.156254 1.102368 2.164418 2.795017 16 H 4.158442 2.798697 2.171453 1.098891 2.145949 17 H 4.145599 2.800739 2.170091 1.098618 2.144066 18 H 5.132532 4.198838 2.771272 2.154727 1.108145 19 H 5.133275 4.208282 2.781236 2.157460 1.106959 20 H 8.596186 7.251432 6.231868 4.758156 3.918664 21 H 9.448310 8.226711 6.991296 5.672268 4.454936 22 H 8.674639 7.707192 6.255072 5.314529 3.805903 23 H 7.074263 6.223533 4.719718 4.028312 2.511507 6 7 8 9 10 6 N 0.000000 7 C 1.286206 0.000000 8 N 2.305698 1.386833 0.000000 9 N 2.388946 1.386783 2.328502 0.000000 10 H 7.042446 8.200090 9.343904 8.615706 0.000000 11 H 6.469936 7.517062 8.754005 7.751481 1.626283 12 H 5.137932 6.352070 7.373239 6.979590 2.360312 13 H 5.090967 6.315213 7.333045 6.958591 2.460620 14 H 4.154135 5.089548 6.362922 5.270175 3.594655 15 H 4.132348 5.072549 6.352063 5.255816 3.645422 16 H 2.654758 3.881320 4.822376 4.705817 4.793216 17 H 2.661254 3.878394 4.811966 4.699384 4.769457 18 H 2.131804 2.697460 4.017193 2.790556 6.050817 19 H 2.130177 2.683336 3.992350 2.775142 6.041707 20 H 2.467779 2.040216 1.009338 3.230546 9.299585 21 H 3.223751 2.109015 1.007056 2.542457 10.258696 22 H 3.286510 2.106279 2.529329 1.008503 9.605545 23 H 2.664908 2.083241 3.258510 1.007501 8.035724 11 12 13 14 15 11 H 0.000000 12 H 2.932939 0.000000 13 H 2.441389 1.763585 0.000000 14 H 3.037376 2.483927 3.059028 0.000000 15 H 2.526104 3.062173 2.523593 1.757955 0.000000 16 H 4.339589 3.140304 2.545295 3.085294 2.527757 17 H 4.666459 2.592449 3.085860 2.536703 3.078254 18 H 5.073023 4.737688 4.381706 3.112377 2.548456 19 H 5.369734 4.396684 4.724280 2.579767 3.112044 20 H 8.831475 7.252821 7.171744 6.583605 6.537672 21 H 9.594615 8.334381 8.265158 7.188823 7.140700 22 H 8.718415 7.968893 7.966167 6.215911 6.224189 23 H 7.076766 6.584888 6.566471 4.636178 4.612115 16 17 18 19 20 16 H 0.000000 17 H 1.755076 0.000000 18 H 2.499645 3.054856 0.000000 19 H 3.057747 2.494240 1.769945 0.000000 20 H 4.667708 4.707591 4.398633 4.427848 0.000000 21 H 5.748281 5.783931 4.695222 4.727662 1.733319 22 H 5.691352 5.660184 3.758498 3.705879 3.528619 23 H 4.543810 4.548104 2.298928 2.309287 4.086294 21 22 23 21 H 0.000000 22 H 2.336893 0.000000 23 H 3.545961 1.723349 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.606970 0.366554 -0.060147 2 6 0 -3.426935 -0.500701 -0.015634 3 6 0 -2.140515 0.328354 -0.019112 4 6 0 -0.872071 -0.526749 -0.006364 5 6 0 0.419402 0.294605 -0.006959 6 7 0 1.577839 -0.589392 0.016044 7 6 0 2.745138 -0.049437 0.002310 8 7 0 3.866884 -0.864820 -0.009515 9 7 0 3.029293 1.307812 -0.015007 10 1 0 -5.452979 -0.200498 -0.095329 11 1 0 -4.667992 0.902742 0.805478 12 1 0 -3.446043 -1.138335 -0.910033 13 1 0 -3.408152 -1.187947 0.852447 14 1 0 -2.155959 0.984275 -0.900012 15 1 0 -2.144163 0.996274 0.857862 16 1 0 -0.862964 -1.182667 0.875254 17 1 0 -0.854345 -1.192938 -0.879771 18 1 0 0.404149 0.972008 0.869899 19 1 0 0.423567 0.948970 -0.899790 20 1 0 3.696405 -1.849753 0.130512 21 1 0 4.798322 -0.511804 0.138692 22 1 0 3.970485 1.660906 -0.096010 23 1 0 2.280233 1.981263 0.005732 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5144345 0.4516286 0.4273640 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.8638436383 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.948778235 A.U. after 11 cycles Convg = 0.8565D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004550522 RMS 0.000955231 Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.07D+00 RLast= 2.26D-01 DXMaxT set to 6.79D-01 Eigenvalues --- 0.00038 0.00230 0.00231 0.00244 0.00870 Eigenvalues --- 0.01808 0.03220 0.03248 0.03299 0.03320 Eigenvalues --- 0.03341 0.03412 0.04350 0.04443 0.04685 Eigenvalues --- 0.04702 0.05032 0.05410 0.05817 0.07785 Eigenvalues --- 0.08423 0.08584 0.09330 0.11576 0.12256 Eigenvalues --- 0.12412 0.12765 0.14055 0.15963 0.15996 Eigenvalues --- 0.16017 0.16039 0.16140 0.17931 0.21883 Eigenvalues --- 0.21903 0.22058 0.22310 0.25073 0.25122 Eigenvalues --- 0.26465 0.27863 0.28390 0.28548 0.34338 Eigenvalues --- 0.34339 0.34366 0.34378 0.34389 0.34533 Eigenvalues --- 0.34658 0.34691 0.38451 0.43973 0.44076 Eigenvalues --- 0.56934 0.60962 0.61183 0.61663 0.64614 Eigenvalues --- 0.71727 0.72508 2.185091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.169 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.679) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.05982467 RMS(Int)= 0.01909728 Iteration 2 RMS(Cart)= 0.01983237 RMS(Int)= 0.00776176 Iteration 3 RMS(Cart)= 0.00129432 RMS(Int)= 0.00765881 Iteration 4 RMS(Cart)= 0.00006329 RMS(Int)= 0.00765867 Iteration 5 RMS(Cart)= 0.00000403 RMS(Int)= 0.00765867 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00765867 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76869 0.00193 0.00000 -0.02205 -0.02205 2.74663 R2 1.92578 -0.00007 0.00000 -0.00190 -0.00190 1.92388 R3 1.92764 -0.00019 0.00000 -0.00163 -0.00163 1.92601 R4 2.89210 -0.00019 0.00000 0.00559 0.00559 2.89768 R5 2.07603 -0.00041 0.00000 0.00230 0.00230 2.07833 R6 2.09259 -0.00035 0.00000 0.00447 0.00447 2.09706 R7 2.89092 0.00087 0.00000 -0.00677 -0.00677 2.88415 R8 2.07565 -0.00010 0.00000 0.00052 0.00052 2.07617 R9 2.08317 -0.00028 0.00000 0.00154 0.00154 2.08472 R10 2.89229 0.00024 0.00000 -0.00647 -0.00647 2.88581 R11 2.07660 -0.00036 0.00000 0.00193 0.00193 2.07854 R12 2.07609 -0.00019 0.00000 0.00122 0.00122 2.07730 R13 2.75405 -0.00338 0.00000 0.03574 0.03574 2.78979 R14 2.09409 -0.00021 0.00000 -0.00389 -0.00389 2.09020 R15 2.09185 0.00010 0.00000 -0.00922 -0.00922 2.08263 R16 2.43058 -0.00207 0.00000 -0.00081 -0.00081 2.42977 R17 2.62073 -0.00425 0.00000 0.03052 0.03052 2.65126 R18 2.62064 -0.00455 0.00000 0.01460 0.01460 2.63524 R19 1.90737 -0.00207 0.00000 0.00853 0.00853 1.91590 R20 1.90306 -0.00104 0.00000 0.00494 0.00494 1.90800 R21 1.90579 -0.00176 0.00000 0.00418 0.00418 1.90998 R22 1.90390 -0.00215 0.00000 0.00442 0.00442 1.90832 A1 1.91804 -0.00019 0.00000 0.01100 0.01086 1.92890 A2 1.91086 -0.00039 0.00000 0.01653 0.01639 1.92725 A3 1.84639 0.00018 0.00000 0.00715 0.00687 1.85327 A4 1.93507 -0.00020 0.00000 0.00663 0.00662 1.94170 A5 1.88055 -0.00018 0.00000 0.00887 0.00887 1.88941 A6 1.98760 0.00015 0.00000 0.00209 0.00211 1.98972 A7 1.90412 0.00011 0.00000 -0.00307 -0.00313 1.90099 A8 1.90046 0.00003 0.00000 -0.00698 -0.00700 1.89346 A9 1.85282 0.00011 0.00000 -0.00822 -0.00826 1.84456 A10 1.97592 0.00018 0.00000 -0.00118 -0.00118 1.97474 A11 1.88967 -0.00003 0.00000 -0.00179 -0.00179 1.88788 A12 1.90036 -0.00005 0.00000 -0.00151 -0.00151 1.89885 A13 1.93065 -0.00012 0.00000 0.00434 0.00434 1.93499 A14 1.91218 -0.00012 0.00000 0.00479 0.00479 1.91696 A15 1.85058 0.00014 0.00000 -0.00506 -0.00507 1.84551 A16 1.98196 -0.00045 0.00000 0.00810 0.00809 1.99005 A17 1.92537 0.00019 0.00000 -0.00124 -0.00126 1.92412 A18 1.92378 -0.00008 0.00000 0.00261 0.00262 1.92640 A19 1.88982 0.00002 0.00000 0.00040 0.00039 1.89021 A20 1.88756 0.00031 0.00000 -0.00486 -0.00488 1.88268 A21 1.85015 0.00005 0.00000 -0.00607 -0.00608 1.84407 A22 1.92325 0.00034 0.00000 -0.01085 -0.01083 1.91242 A23 1.89244 0.00002 0.00000 0.00523 0.00507 1.89751 A24 1.89729 -0.00046 0.00000 0.02088 0.02075 1.91804 A25 1.94899 -0.00015 0.00000 -0.00888 -0.00889 1.94010 A26 1.94798 0.00018 0.00000 -0.01863 -0.01855 1.92943 A27 1.85138 0.00004 0.00000 0.01452 0.01425 1.86563 A28 2.05622 0.00022 0.00000 -0.00599 -0.00599 2.05023 A29 2.07984 0.00048 0.00000 -0.00385 -0.00387 2.07597 A30 2.21050 -0.00063 0.00000 0.01318 0.01316 2.22366 A31 1.99279 0.00015 0.00000 -0.00945 -0.00947 1.98332 A32 2.02187 0.00034 0.00000 -0.05792 -0.09344 1.92843 A33 2.14214 -0.00149 0.00000 -0.05397 -0.08715 2.05499 A34 2.06902 0.00012 0.00000 -0.04947 -0.10051 1.96852 A35 2.13517 0.00043 0.00000 -0.01974 -0.02176 2.11341 A36 2.09625 -0.00085 0.00000 0.01540 0.01338 2.10963 A37 2.05046 0.00036 0.00000 -0.00128 -0.00333 2.04713 D1 3.10184 0.00006 0.00000 -0.07430 -0.07436 3.02748 D2 1.01930 0.00015 0.00000 -0.07989 -0.07999 0.93931 D3 -1.03092 0.00005 0.00000 -0.07682 -0.07688 -1.10781 D4 -1.16049 -0.00006 0.00000 -0.04997 -0.04988 -1.21038 D5 3.04015 0.00003 0.00000 -0.05556 -0.05551 2.98464 D6 0.98993 -0.00007 0.00000 -0.05249 -0.05241 0.93752 D7 -3.11825 0.00011 0.00000 -0.01330 -0.01330 -3.13155 D8 -0.97098 0.00006 0.00000 -0.00984 -0.00984 -0.98082 D9 1.03356 0.00018 0.00000 -0.01754 -0.01754 1.01602 D10 -1.04993 -0.00016 0.00000 -0.00033 -0.00035 -1.05027 D11 1.09734 -0.00021 0.00000 0.00313 0.00311 1.10045 D12 3.10188 -0.00008 0.00000 -0.00457 -0.00458 3.09730 D13 0.96507 0.00005 0.00000 -0.01559 -0.01557 0.94950 D14 3.11234 -0.00001 0.00000 -0.01213 -0.01212 3.10023 D15 -1.16630 0.00012 0.00000 -0.01983 -0.01981 -1.18611 D16 -3.13960 0.00006 0.00000 0.00316 0.00316 -3.13644 D17 -1.01459 -0.00009 0.00000 0.00847 0.00847 -1.00612 D18 1.02268 0.00004 0.00000 0.00186 0.00186 1.02454 D19 1.01913 0.00006 0.00000 0.00312 0.00313 1.02226 D20 -3.13905 -0.00009 0.00000 0.00843 0.00843 -3.13061 D21 -1.10177 0.00003 0.00000 0.00182 0.00182 -1.09995 D22 -1.01484 0.00003 0.00000 0.00387 0.00388 -1.01096 D23 1.11018 -0.00012 0.00000 0.00918 0.00918 1.11936 D24 -3.13574 0.00001 0.00000 0.00258 0.00257 -3.13317 D25 3.13389 0.00002 0.00000 -0.00492 -0.00488 3.12901 D26 0.99592 -0.00002 0.00000 0.00951 0.00960 1.00551 D27 -1.00942 0.00016 0.00000 -0.02132 -0.02142 -1.03084 D28 0.98920 0.00006 0.00000 -0.00908 -0.00905 0.98015 D29 -1.14878 0.00002 0.00000 0.00534 0.00542 -1.14335 D30 3.12908 0.00020 0.00000 -0.02549 -0.02559 3.10348 D31 -1.00829 -0.00016 0.00000 0.00031 0.00033 -1.00797 D32 3.13692 -0.00020 0.00000 0.01473 0.01480 -3.13146 D33 1.13158 -0.00002 0.00000 -0.01610 -0.01621 1.11537 D34 3.12741 -0.00022 0.00000 0.00648 0.00650 3.13391 D35 -1.05144 -0.00007 0.00000 -0.00015 -0.00013 -1.05156 D36 1.01762 0.00000 0.00000 -0.00013 -0.00018 1.01744 D37 -3.11431 0.00048 0.00000 0.01344 0.01348 -3.10082 D38 0.01586 0.00023 0.00000 -0.00013 -0.00017 0.01569 D39 -0.15148 -0.00080 0.00000 -0.32641 -0.30919 -0.46068 D40 -2.95268 0.00254 0.00000 0.21253 0.19541 -2.75727 D41 3.00016 -0.00057 0.00000 -0.31461 -0.29750 2.70266 D42 0.19896 0.00277 0.00000 0.22432 0.20711 0.40606 D43 -3.05834 0.00065 0.00000 0.22497 0.22484 -2.83350 D44 0.02702 -0.00070 0.00000 0.10357 0.10375 0.13077 D45 0.07232 0.00041 0.00000 0.21200 0.21182 0.28414 D46 -3.12550 -0.00094 0.00000 0.09060 0.09073 -3.03478 Item Value Threshold Converged? Maximum Force 0.004551 0.002500 NO RMS Force 0.000955 0.001667 YES Maximum Displacement 0.353436 0.010000 NO RMS Displacement 0.069999 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453456 0.000000 3 C 2.465649 1.533387 0.000000 4 C 3.831775 2.553499 1.526227 0.000000 5 C 5.026639 3.928441 2.561049 1.527105 0.000000 6 N 6.260019 5.006617 3.839458 2.453991 1.476295 7 C 7.370517 6.191329 4.910272 3.649133 2.363014 8 N 8.576131 7.313191 6.146335 4.765218 3.665602 9 N 7.730145 6.731908 5.292538 4.326553 2.821176 10 H 1.018071 2.046045 3.355205 4.587112 5.892223 11 H 1.019199 2.045762 2.754012 4.154977 5.224195 12 H 2.079323 1.099803 2.157407 2.792671 4.217704 13 H 2.157820 1.109714 2.159138 2.744751 4.180859 14 H 2.669184 2.146832 1.098662 2.175077 2.820237 15 H 2.696410 2.158325 1.103185 2.165395 2.801164 16 H 4.139798 2.791658 2.168159 1.099915 2.143999 17 H 4.141270 2.801550 2.169327 1.099262 2.137909 18 H 5.143495 4.209369 2.782650 2.153986 1.106087 19 H 5.171772 4.238070 2.810628 2.166123 1.102080 20 H 8.552560 7.214878 6.198974 4.730784 3.891454 21 H 9.406727 8.183833 6.956410 5.633226 4.425389 22 H 8.688652 7.709304 6.262575 5.304412 3.804737 23 H 7.144417 6.283860 4.780918 4.071495 2.556591 6 7 8 9 10 6 N 0.000000 7 C 1.285776 0.000000 8 N 2.316816 1.402984 0.000000 9 N 2.403385 1.394508 2.341325 0.000000 10 H 7.040413 8.201933 9.350821 8.646542 0.000000 11 H 6.503942 7.559815 8.802043 7.830215 1.629007 12 H 5.132595 6.349129 7.374446 7.001281 2.338249 13 H 5.069905 6.294899 7.318603 6.964145 2.487708 14 H 4.176275 5.114965 6.398785 5.317212 3.580526 15 H 4.150435 5.090487 6.384988 5.292905 3.656883 16 H 2.647738 3.872219 4.826851 4.712658 4.790355 17 H 2.653547 3.870641 4.812776 4.707669 4.755301 18 H 2.140497 2.700344 4.039314 2.805493 6.069580 19 H 2.129829 2.676187 3.996448 2.782137 6.066545 20 H 2.432840 1.998027 1.013852 3.177880 9.259292 21 H 3.186694 2.075233 1.009668 2.499607 10.214831 22 H 3.279254 2.102812 2.531874 1.010717 9.610191 23 H 2.700983 2.099917 3.277974 1.009841 8.102533 11 12 13 14 15 11 H 0.000000 12 H 2.934604 0.000000 13 H 2.429786 1.760955 0.000000 14 H 3.086530 2.484338 3.058754 0.000000 15 H 2.560938 3.063647 2.528673 1.755464 0.000000 16 H 4.338898 3.131053 2.523440 3.085304 2.531994 17 H 4.684440 2.590775 3.072376 2.539154 3.080705 18 H 5.124177 4.744112 4.379301 3.131770 2.567162 19 H 5.451186 4.420599 4.737617 2.622365 3.143847 20 H 8.786177 7.248294 7.084237 6.594784 6.473197 21 H 9.572023 8.305211 8.181774 7.189389 7.092959 22 H 8.796769 7.943034 7.965305 6.216042 6.267011 23 H 7.181293 6.652055 6.596460 4.727862 4.660507 16 17 18 19 20 16 H 0.000000 17 H 1.752379 0.000000 18 H 2.498508 3.051170 0.000000 19 H 3.062458 2.495985 1.773821 0.000000 20 H 4.589222 4.729099 4.301350 4.426180 0.000000 21 H 5.676948 5.764824 4.623717 4.707216 1.685313 22 H 5.700924 5.612634 3.799015 3.647335 3.496629 23 H 4.562573 4.601417 2.306027 2.378768 4.027113 21 22 23 21 H 0.000000 22 H 2.344610 0.000000 23 H 3.488757 1.725494 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.613507 0.345799 -0.033788 2 6 0 -3.429829 -0.497584 -0.021756 3 6 0 -2.147889 0.343788 -0.021803 4 6 0 -0.876331 -0.500315 -0.023438 5 6 0 0.413024 0.317954 -0.016325 6 7 0 1.575865 -0.591448 -0.001039 7 6 0 2.745860 -0.058221 -0.002218 8 7 0 3.872626 -0.893377 -0.037978 9 7 0 3.057308 1.301059 0.000935 10 1 0 -5.453293 -0.219418 -0.142228 11 1 0 -4.712014 0.833154 0.855901 12 1 0 -3.444622 -1.124962 -0.924942 13 1 0 -3.387301 -1.203629 0.833321 14 1 0 -2.175942 1.010793 -0.894371 15 1 0 -2.156875 1.005324 0.860980 16 1 0 -0.864103 -1.171729 0.847691 17 1 0 -0.854127 -1.157156 -0.904599 18 1 0 0.410111 0.977304 0.871751 19 1 0 0.446146 0.973389 -0.901699 20 1 0 3.656276 -1.798685 0.363898 21 1 0 4.747821 -0.516435 0.295755 22 1 0 3.977214 1.626333 -0.262733 23 1 0 2.335653 1.997751 0.117605 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4942527 0.4497168 0.4258089 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.0599415110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.949093701 A.U. after 14 cycles Convg = 0.3035D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010829748 RMS 0.002206219 Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.55D-01 RLast= 6.65D-01 DXMaxT set to 9.60D-01 Eigenvalues --- 0.00230 0.00230 0.00242 0.00496 0.00895 Eigenvalues --- 0.01809 0.03222 0.03269 0.03283 0.03334 Eigenvalues --- 0.03402 0.03609 0.04241 0.04324 0.04666 Eigenvalues --- 0.04692 0.05104 0.05396 0.05727 0.07779 Eigenvalues --- 0.08466 0.08630 0.09382 0.11597 0.12256 Eigenvalues --- 0.12470 0.12807 0.14015 0.15914 0.16012 Eigenvalues --- 0.16031 0.16054 0.16320 0.18330 0.21877 Eigenvalues --- 0.21891 0.22062 0.22330 0.25070 0.25112 Eigenvalues --- 0.26470 0.27862 0.28416 0.28548 0.34338 Eigenvalues --- 0.34340 0.34366 0.34378 0.34389 0.34535 Eigenvalues --- 0.34658 0.34696 0.38642 0.43973 0.44077 Eigenvalues --- 0.57558 0.61014 0.61239 0.62362 0.64791 Eigenvalues --- 0.71742 0.73250 2.221371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.027 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03043285 RMS(Int)= 0.00256088 Iteration 2 RMS(Cart)= 0.00206804 RMS(Int)= 0.00152258 Iteration 3 RMS(Cart)= 0.00000992 RMS(Int)= 0.00152256 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00152256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74663 0.00717 0.00000 0.01251 0.01251 2.75915 R2 1.92388 0.00011 0.00000 0.00080 0.00080 1.92468 R3 1.92601 -0.00018 0.00000 0.00060 0.00060 1.92661 R4 2.89768 -0.00106 0.00000 -0.00274 -0.00274 2.89494 R5 2.07833 -0.00111 0.00000 -0.00149 -0.00149 2.07684 R6 2.09706 -0.00110 0.00000 -0.00239 -0.00239 2.09466 R7 2.88415 0.00225 0.00000 0.00425 0.00425 2.88840 R8 2.07617 -0.00019 0.00000 -0.00031 -0.00031 2.07586 R9 2.08472 -0.00072 0.00000 -0.00101 -0.00101 2.08371 R10 2.88581 0.00120 0.00000 0.00342 0.00342 2.88924 R11 2.07854 -0.00096 0.00000 -0.00126 -0.00126 2.07728 R12 2.07730 -0.00044 0.00000 -0.00076 -0.00076 2.07655 R13 2.78979 -0.01083 0.00000 -0.01790 -0.01790 2.77189 R14 2.09020 -0.00001 0.00000 0.00135 0.00135 2.09155 R15 2.08263 0.00151 0.00000 0.00437 0.00437 2.08700 R16 2.42977 -0.00589 0.00000 -0.00119 -0.00119 2.42857 R17 2.65126 -0.00433 0.00000 -0.01074 -0.01074 2.64051 R18 2.63524 -0.00979 0.00000 -0.00808 -0.00808 2.62716 R19 1.91590 -0.00167 0.00000 -0.00292 -0.00292 1.91298 R20 1.90800 0.00175 0.00000 -0.00038 -0.00038 1.90762 R21 1.90998 -0.00314 0.00000 -0.00264 -0.00264 1.90734 R22 1.90832 -0.00402 0.00000 -0.00307 -0.00307 1.90525 A1 1.92890 -0.00051 0.00000 -0.00485 -0.00488 1.92402 A2 1.92725 -0.00137 0.00000 -0.00803 -0.00806 1.91919 A3 1.85327 0.00046 0.00000 -0.00253 -0.00259 1.85068 A4 1.94170 -0.00074 0.00000 -0.00324 -0.00324 1.93846 A5 1.88941 -0.00057 0.00000 -0.00477 -0.00477 1.88464 A6 1.98972 0.00042 0.00000 -0.00046 -0.00046 1.98926 A7 1.90099 0.00043 0.00000 0.00130 0.00128 1.90227 A8 1.89346 0.00026 0.00000 0.00328 0.00327 1.89673 A9 1.84456 0.00025 0.00000 0.00431 0.00430 1.84887 A10 1.97474 0.00028 0.00000 0.00054 0.00054 1.97529 A11 1.88788 0.00004 0.00000 0.00080 0.00080 1.88868 A12 1.89885 -0.00000 0.00000 0.00057 0.00057 1.89942 A13 1.93499 -0.00030 0.00000 -0.00218 -0.00218 1.93281 A14 1.91696 -0.00034 0.00000 -0.00253 -0.00253 1.91443 A15 1.84551 0.00034 0.00000 0.00305 0.00305 1.84856 A16 1.99005 -0.00135 0.00000 -0.00441 -0.00441 1.98564 A17 1.92412 0.00064 0.00000 0.00067 0.00067 1.92479 A18 1.92640 -0.00026 0.00000 -0.00170 -0.00170 1.92471 A19 1.89021 0.00002 0.00000 -0.00032 -0.00033 1.88988 A20 1.88268 0.00099 0.00000 0.00299 0.00299 1.88567 A21 1.84407 0.00007 0.00000 0.00342 0.00342 1.84749 A22 1.91242 0.00097 0.00000 0.00510 0.00510 1.91752 A23 1.89751 0.00021 0.00000 -0.00136 -0.00139 1.89612 A24 1.91804 -0.00166 0.00000 -0.00992 -0.00994 1.90809 A25 1.94010 -0.00028 0.00000 0.00339 0.00338 1.94348 A26 1.92943 0.00087 0.00000 0.00827 0.00829 1.93772 A27 1.86563 -0.00018 0.00000 -0.00608 -0.00613 1.85950 A28 2.05023 -0.00001 0.00000 0.00445 0.00445 2.05467 A29 2.07597 0.00136 0.00000 0.00220 0.00220 2.07817 A30 2.22366 -0.00220 0.00000 -0.00649 -0.00650 2.21716 A31 1.98332 0.00083 0.00000 0.00439 0.00439 1.98771 A32 1.92843 0.00387 0.00000 0.06792 0.05992 1.98835 A33 2.05499 -0.00632 0.00000 0.04490 0.03711 2.09210 A34 1.96852 0.00073 0.00000 0.06974 0.06005 2.02857 A35 2.11341 0.00117 0.00000 0.00873 0.00861 2.12202 A36 2.10963 -0.00248 0.00000 -0.00708 -0.00720 2.10243 A37 2.04713 0.00077 0.00000 0.00275 0.00263 2.04976 D1 3.02748 0.00034 0.00000 0.02512 0.02511 3.05259 D2 0.93931 0.00062 0.00000 0.02849 0.02847 0.96778 D3 -1.10781 0.00043 0.00000 0.02659 0.02657 -1.08123 D4 -1.21038 -0.00023 0.00000 0.01413 0.01415 -1.19623 D5 2.98464 0.00004 0.00000 0.01750 0.01751 3.00215 D6 0.93752 -0.00015 0.00000 0.01559 0.01561 0.95314 D7 -3.13155 0.00036 0.00000 0.00161 0.00161 -3.12993 D8 -0.98082 0.00019 0.00000 -0.00023 -0.00023 -0.98105 D9 1.01602 0.00061 0.00000 0.00407 0.00407 1.02010 D10 -1.05027 -0.00052 0.00000 -0.00542 -0.00542 -1.05570 D11 1.10045 -0.00069 0.00000 -0.00726 -0.00726 1.09319 D12 3.09730 -0.00027 0.00000 -0.00296 -0.00296 3.09433 D13 0.94950 0.00014 0.00000 0.00209 0.00209 0.95159 D14 3.10023 -0.00002 0.00000 0.00025 0.00025 3.10048 D15 -1.18611 0.00040 0.00000 0.00455 0.00455 -1.18156 D16 -3.13644 0.00020 0.00000 0.00070 0.00070 -3.13574 D17 -1.00612 -0.00026 0.00000 -0.00236 -0.00236 -1.00848 D18 1.02454 0.00006 0.00000 0.00120 0.00120 1.02574 D19 1.02226 0.00017 0.00000 0.00089 0.00089 1.02314 D20 -3.13061 -0.00028 0.00000 -0.00217 -0.00217 -3.13279 D21 -1.09995 0.00004 0.00000 0.00139 0.00139 -1.09857 D22 -1.01096 0.00014 0.00000 -0.00003 -0.00002 -1.01098 D23 1.11936 -0.00031 0.00000 -0.00309 -0.00309 1.11627 D24 -3.13317 0.00001 0.00000 0.00048 0.00047 -3.13269 D25 3.12901 0.00010 0.00000 -0.00026 -0.00025 3.12876 D26 1.00551 -0.00029 0.00000 -0.00672 -0.00670 0.99881 D27 -1.03084 0.00074 0.00000 0.00694 0.00692 -1.02392 D28 0.98015 0.00018 0.00000 0.00214 0.00214 0.98229 D29 -1.14335 -0.00021 0.00000 -0.00432 -0.00431 -1.14766 D30 3.10348 0.00082 0.00000 0.00933 0.00931 3.11279 D31 -1.00797 -0.00042 0.00000 -0.00320 -0.00319 -1.01116 D32 -3.13146 -0.00080 0.00000 -0.00965 -0.00964 -3.14111 D33 1.11537 0.00022 0.00000 0.00400 0.00397 1.11935 D34 3.13391 -0.00088 0.00000 -0.00648 -0.00648 3.12743 D35 -1.05156 -0.00015 0.00000 -0.00268 -0.00268 -1.05424 D36 1.01744 0.00000 0.00000 -0.00277 -0.00278 1.01465 D37 -3.10082 0.00124 0.00000 -0.00393 -0.00392 -3.10474 D38 0.01569 0.00077 0.00000 0.00137 0.00137 0.01706 D39 -0.46068 0.00221 0.00000 0.13938 0.14188 -0.31879 D40 -2.75727 0.00322 0.00000 -0.07798 -0.08046 -2.83773 D41 2.70266 0.00266 0.00000 0.13493 0.13742 2.84008 D42 0.40606 0.00368 0.00000 -0.08242 -0.08493 0.32114 D43 -2.83350 0.00065 0.00000 -0.08322 -0.08323 -2.91672 D44 0.13077 -0.00294 0.00000 -0.05316 -0.05314 0.07763 D45 0.28414 0.00021 0.00000 -0.07818 -0.07819 0.20595 D46 -3.03478 -0.00338 0.00000 -0.04811 -0.04811 -3.08288 Item Value Threshold Converged? Maximum Force 0.010830 0.002500 NO RMS Force 0.002206 0.001667 NO Maximum Displacement 0.153802 0.010000 NO RMS Displacement 0.030176 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460077 0.000000 3 C 2.467098 1.531936 0.000000 4 C 3.837436 2.554618 1.528474 0.000000 5 C 5.027862 3.928296 2.560777 1.528918 0.000000 6 N 6.260415 5.006362 3.834924 2.452215 1.466823 7 C 7.368530 6.190068 4.905642 3.648482 2.357350 8 N 8.572286 7.309422 6.137542 4.759125 3.653830 9 N 7.714861 6.719795 5.278849 4.319513 2.811265 10 H 1.018496 2.048904 3.355914 4.591532 5.894036 11 H 1.019518 2.046365 2.742852 4.149157 5.210682 12 H 2.080970 1.099016 2.156501 2.796674 4.221259 13 H 2.162356 1.108447 2.159376 2.748891 4.184941 14 H 2.669121 2.146038 1.098500 2.175366 2.817115 15 H 2.697795 2.157085 1.102652 2.165114 2.797159 16 H 4.148361 2.794704 2.170122 1.099248 2.144847 17 H 4.146350 2.802087 2.169771 1.098861 2.141425 18 H 5.137152 4.203940 2.777041 2.155066 1.106800 19 H 5.157209 4.225458 2.798032 2.162145 1.104395 20 H 8.586137 7.243013 6.227199 4.754655 3.918166 21 H 9.429469 8.206528 6.974897 5.653583 4.440785 22 H 8.684563 7.709408 6.260487 5.309322 3.805799 23 H 7.111558 6.254818 4.751443 4.050053 2.533585 6 7 8 9 10 6 N 0.000000 7 C 1.285145 0.000000 8 N 2.312806 1.397300 0.000000 9 N 2.395101 1.390234 2.336330 0.000000 10 H 7.042640 8.202109 9.349820 8.633547 0.000000 11 H 6.489659 7.542678 8.782928 7.798925 1.628015 12 H 5.139146 6.353450 7.378166 6.993207 2.345773 13 H 5.076670 6.301621 7.322987 6.960423 2.479740 14 H 4.166723 5.103920 6.384094 5.296408 3.586759 15 H 4.139962 5.081024 6.370053 5.275834 3.652624 16 H 2.649768 3.875766 4.824713 4.710024 4.793273 17 H 2.659008 3.874443 4.813314 4.703239 4.763401 18 H 2.135149 2.699619 4.031563 2.800367 6.061107 19 H 2.129216 2.678549 3.994920 2.777699 6.056818 20 H 2.461651 2.030871 1.012305 3.215429 9.290268 21 H 3.205825 2.091985 1.009468 2.517282 10.238920 22 H 3.280719 2.102680 2.528742 1.009319 9.610215 23 H 2.680962 2.090540 3.269749 1.008215 8.071004 11 12 13 14 15 11 H 0.000000 12 H 2.933662 0.000000 13 H 2.433305 1.762182 0.000000 14 H 3.073381 2.481509 3.058575 0.000000 15 H 2.547989 3.062339 2.527833 1.756933 0.000000 16 H 4.337984 3.138323 2.530975 3.085498 2.530630 17 H 4.679682 2.595152 3.076362 2.537100 3.079367 18 H 5.102080 4.742424 4.379332 3.122963 2.556885 19 H 5.421346 4.411325 4.730625 2.604472 3.129371 20 H 8.820726 7.264387 7.131095 6.603955 6.515942 21 H 9.586332 8.325793 8.219957 7.192485 7.115187 22 H 8.769031 7.955117 7.966926 6.215412 6.251195 23 H 7.138018 6.620068 6.581175 4.683838 4.637494 16 17 18 19 20 16 H 0.000000 17 H 1.753793 0.000000 18 H 2.500418 3.053641 0.000000 19 H 3.060123 2.494321 1.772209 0.000000 20 H 4.634419 4.729411 4.362515 4.440407 0.000000 21 H 5.711516 5.777821 4.657792 4.717861 1.716694 22 H 5.699762 5.630856 3.787323 3.669749 3.517392 23 H 4.554131 4.573594 2.303980 2.341802 4.070628 21 22 23 21 H 0.000000 22 H 2.332878 0.000000 23 H 3.514868 1.724291 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.611793 0.356017 -0.040703 2 6 0 -3.428682 -0.499383 -0.021575 3 6 0 -2.144841 0.336428 -0.022255 4 6 0 -0.874101 -0.512950 -0.018935 5 6 0 0.415754 0.307907 -0.011380 6 7 0 1.576797 -0.588270 0.009051 7 6 0 2.745243 -0.053222 0.001526 8 7 0 3.870780 -0.880832 -0.024476 9 7 0 3.044471 1.304410 -0.005324 10 1 0 -5.454394 -0.209892 -0.124996 11 1 0 -4.694965 0.854864 0.844537 12 1 0 -3.448196 -1.125694 -0.924454 13 1 0 -3.394480 -1.201741 0.835267 14 1 0 -2.167295 0.999504 -0.897770 15 1 0 -2.151099 0.999026 0.859088 16 1 0 -0.863679 -1.179648 0.854993 17 1 0 -0.853567 -1.170978 -0.898750 18 1 0 0.405636 0.974566 0.872062 19 1 0 0.436928 0.963562 -0.899837 20 1 0 3.684589 -1.835916 0.254648 21 1 0 4.773950 -0.509350 0.231084 22 1 0 3.975887 1.639432 -0.202682 23 1 0 2.308660 1.990307 0.062685 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5033031 0.4504308 0.4263687 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.3617924008 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.949470770 A.U. after 11 cycles Convg = 0.9407D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007154379 RMS 0.001599441 Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.56D-01 RLast= 2.90D-01 DXMaxT set to 9.60D-01 Eigenvalues --- 0.00228 0.00230 0.00240 0.00449 0.00975 Eigenvalues --- 0.01790 0.02526 0.03225 0.03296 0.03298 Eigenvalues --- 0.03341 0.03417 0.04315 0.04360 0.04684 Eigenvalues --- 0.04701 0.05072 0.05395 0.05695 0.07487 Eigenvalues --- 0.08443 0.08525 0.09316 0.11601 0.12255 Eigenvalues --- 0.12423 0.12783 0.13887 0.14320 0.16012 Eigenvalues --- 0.16017 0.16075 0.16250 0.16943 0.21883 Eigenvalues --- 0.21902 0.22018 0.22202 0.24684 0.25230 Eigenvalues --- 0.26469 0.27770 0.28235 0.28552 0.34320 Eigenvalues --- 0.34339 0.34365 0.34372 0.34386 0.34548 Eigenvalues --- 0.34639 0.34701 0.37439 0.43976 0.44079 Eigenvalues --- 0.51566 0.60393 0.61071 0.61440 0.64816 Eigenvalues --- 0.70397 0.72513 1.313941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.633 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.88089 0.11911 Cosine: 0.633 > 0.500 Length: 1.581 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05646573 RMS(Int)= 0.01310070 Iteration 2 RMS(Cart)= 0.01411230 RMS(Int)= 0.00322616 Iteration 3 RMS(Cart)= 0.00056810 RMS(Int)= 0.00317463 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00317463 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00317463 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75915 0.00395 -0.00149 0.00703 0.00554 2.76468 R2 1.92468 0.00004 -0.00010 -0.00137 -0.00147 1.92321 R3 1.92661 -0.00014 -0.00007 -0.00175 -0.00182 1.92479 R4 2.89494 -0.00061 0.00033 0.00121 0.00154 2.89648 R5 2.07684 -0.00066 0.00018 -0.00207 -0.00189 2.07495 R6 2.09466 -0.00071 0.00029 -0.00103 -0.00074 2.09392 R7 2.88840 0.00136 -0.00051 0.00524 0.00473 2.89313 R8 2.07586 -0.00015 0.00004 -0.00049 -0.00045 2.07541 R9 2.08371 -0.00045 0.00012 -0.00155 -0.00143 2.08228 R10 2.88924 0.00061 -0.00041 0.00007 -0.00034 2.88890 R11 2.07728 -0.00058 0.00015 -0.00184 -0.00169 2.07559 R12 2.07655 -0.00027 0.00009 -0.00097 -0.00088 2.07567 R13 2.77189 -0.00715 0.00213 0.00366 0.00579 2.77769 R14 2.09155 0.00002 -0.00016 -0.00505 -0.00521 2.08634 R15 2.08700 0.00086 -0.00052 -0.00259 -0.00311 2.08389 R16 2.42857 -0.00315 0.00014 -0.01136 -0.01122 2.41736 R17 2.64051 -0.00688 0.00128 0.03808 0.03936 2.67988 R18 2.62716 -0.00694 0.00096 -0.00421 -0.00325 2.62391 R19 1.91298 -0.00301 0.00035 0.00932 0.00966 1.92264 R20 1.90762 -0.00081 0.00004 0.01585 0.01590 1.92352 R21 1.90734 -0.00217 0.00031 -0.00315 -0.00283 1.90450 R22 1.90525 -0.00269 0.00037 -0.00553 -0.00516 1.90009 A1 1.92402 -0.00047 0.00058 0.00277 0.00334 1.92737 A2 1.91919 -0.00085 0.00096 0.00222 0.00317 1.92236 A3 1.85068 0.00030 0.00031 0.00542 0.00570 1.85638 A4 1.93846 -0.00053 0.00039 0.00056 0.00094 1.93940 A5 1.88464 -0.00036 0.00057 -0.00183 -0.00126 1.88338 A6 1.98926 0.00022 0.00005 0.00236 0.00242 1.99168 A7 1.90227 0.00032 -0.00015 -0.00113 -0.00128 1.90099 A8 1.89673 0.00022 -0.00039 -0.00147 -0.00186 1.89487 A9 1.84887 0.00016 -0.00051 0.00141 0.00090 1.84976 A10 1.97529 0.00019 -0.00006 -0.00091 -0.00097 1.97431 A11 1.88868 0.00003 -0.00009 -0.00077 -0.00087 1.88781 A12 1.89942 0.00000 -0.00007 -0.00079 -0.00086 1.89856 A13 1.93281 -0.00020 0.00026 -0.00010 0.00015 1.93296 A14 1.91443 -0.00021 0.00030 -0.00036 -0.00006 1.91437 A15 1.84856 0.00020 -0.00036 0.00320 0.00283 1.85139 A16 1.98564 -0.00087 0.00053 -0.00201 -0.00148 1.98416 A17 1.92479 0.00040 -0.00008 0.00015 0.00007 1.92486 A18 1.92471 -0.00013 0.00020 -0.00241 -0.00220 1.92250 A19 1.88988 0.00003 0.00004 -0.00051 -0.00047 1.88941 A20 1.88567 0.00058 -0.00036 0.00236 0.00201 1.88767 A21 1.84749 0.00006 -0.00041 0.00283 0.00242 1.84991 A22 1.91752 0.00072 -0.00061 -0.00257 -0.00318 1.91435 A23 1.89612 -0.00004 0.00017 0.00693 0.00707 1.90319 A24 1.90809 -0.00111 0.00118 0.00461 0.00576 1.91385 A25 1.94348 -0.00014 -0.00040 -0.00812 -0.00852 1.93497 A26 1.93772 0.00059 -0.00099 -0.00762 -0.00860 1.92912 A27 1.85950 -0.00008 0.00073 0.00753 0.00819 1.86769 A28 2.05467 -0.00021 -0.00053 0.01198 0.01145 2.06612 A29 2.07817 0.00118 -0.00026 0.00473 0.00446 2.08263 A30 2.21716 -0.00114 0.00077 0.00563 0.00640 2.22356 A31 1.98771 -0.00005 -0.00052 -0.01047 -0.01100 1.97671 A32 1.98835 0.00014 -0.00714 0.00796 -0.00824 1.98011 A33 2.09210 -0.00285 -0.00442 -0.12415 -0.13777 1.95433 A34 2.02857 0.00010 -0.00715 -0.02750 -0.04898 1.97959 A35 2.12202 0.00103 -0.00103 -0.02655 -0.04068 2.08134 A36 2.10243 -0.00179 0.00086 -0.01109 -0.02333 2.07909 A37 2.04976 0.00041 -0.00031 -0.00001 -0.01481 2.03495 D1 3.05259 0.00027 -0.00299 -0.07754 -0.08054 2.97205 D2 0.96778 0.00041 -0.00339 -0.07535 -0.07874 0.88904 D3 -1.08123 0.00032 -0.00317 -0.07728 -0.08046 -1.16169 D4 -1.19623 -0.00014 -0.00169 -0.06799 -0.06967 -1.26590 D5 3.00215 0.00000 -0.00209 -0.06579 -0.06787 2.93428 D6 0.95314 -0.00009 -0.00186 -0.06773 -0.06959 0.88355 D7 -3.12993 0.00023 -0.00019 -0.02350 -0.02369 3.12956 D8 -0.98105 0.00011 0.00003 -0.02481 -0.02478 -1.00583 D9 1.02010 0.00037 -0.00049 -0.02186 -0.02235 0.99775 D10 -1.05570 -0.00033 0.00065 -0.02613 -0.02548 -1.08118 D11 1.09319 -0.00045 0.00087 -0.02744 -0.02657 1.06662 D12 3.09433 -0.00019 0.00035 -0.02449 -0.02414 3.07020 D13 0.95159 0.00016 -0.00025 -0.02585 -0.02610 0.92549 D14 3.10048 0.00004 -0.00003 -0.02716 -0.02719 3.07329 D15 -1.18156 0.00030 -0.00054 -0.02421 -0.02476 -1.20632 D16 -3.13574 0.00009 -0.00008 0.00425 0.00417 -3.13157 D17 -1.00848 -0.00018 0.00028 0.00227 0.00256 -1.00593 D18 1.02574 0.00005 -0.00014 0.00438 0.00424 1.02997 D19 1.02314 0.00007 -0.00011 0.00598 0.00587 1.02902 D20 -3.13279 -0.00020 0.00026 0.00400 0.00426 -3.12852 D21 -1.09857 0.00003 -0.00017 0.00611 0.00594 -1.09262 D22 -1.01098 0.00007 0.00000 0.00235 0.00236 -1.00862 D23 1.11627 -0.00021 0.00037 0.00038 0.00075 1.11702 D24 -3.13269 0.00003 -0.00006 0.00248 0.00243 -3.13027 D25 3.12876 0.00005 0.00003 -0.01421 -0.01418 3.11459 D26 0.99881 -0.00021 0.00080 -0.00700 -0.00618 0.99263 D27 -1.02392 0.00052 -0.00082 -0.02233 -0.02318 -1.04710 D28 0.98229 0.00010 -0.00026 -0.01266 -0.01291 0.96938 D29 -1.14766 -0.00015 0.00051 -0.00545 -0.00491 -1.15258 D30 3.11279 0.00057 -0.00111 -0.02078 -0.02191 3.09088 D31 -1.01116 -0.00027 0.00038 -0.01690 -0.01653 -1.02768 D32 -3.14111 -0.00053 0.00115 -0.00970 -0.00853 3.13355 D33 1.11935 0.00020 -0.00047 -0.02503 -0.02553 1.09382 D34 3.12743 -0.00054 0.00077 -0.03354 -0.03276 3.09467 D35 -1.05424 -0.00020 0.00032 -0.03182 -0.03151 -1.08574 D36 1.01465 -0.00001 0.00033 -0.03263 -0.03230 0.98236 D37 -3.10474 0.00096 0.00047 0.02643 0.02692 -3.07782 D38 0.01706 0.00062 -0.00016 0.01911 0.01893 0.03599 D39 -0.31879 -0.00003 -0.01690 -0.08611 -0.09791 -0.41670 D40 -2.83773 0.00400 0.00958 0.14825 0.15275 -2.68498 D41 2.84008 0.00028 -0.01637 -0.07987 -0.09116 2.74892 D42 0.32114 0.00431 0.01012 0.15449 0.15950 0.48064 D43 -2.91672 0.00081 0.00991 0.27425 0.28146 -2.63526 D44 0.07763 -0.00205 0.00633 -0.03274 -0.02372 0.05391 D45 0.20595 0.00050 0.00931 0.26739 0.27401 0.47996 D46 -3.08288 -0.00237 0.00573 -0.03960 -0.03117 -3.11405 Item Value Threshold Converged? Maximum Force 0.007154 0.002500 NO RMS Force 0.001599 0.001667 YES Maximum Displacement 0.445243 0.010000 NO RMS Displacement 0.064734 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463007 0.000000 3 C 2.470966 1.532751 0.000000 4 C 3.843051 2.556567 1.530979 0.000000 5 C 5.032351 3.929284 2.561487 1.528738 0.000000 6 N 6.265592 5.007681 3.837177 2.451814 1.469889 7 C 7.376367 6.191316 4.910354 3.646626 2.363142 8 N 8.593213 7.322374 6.157366 4.771371 3.678919 9 N 7.745033 6.740775 5.302772 4.332515 2.827968 10 H 1.017718 2.053192 3.355796 4.595404 5.894892 11 H 1.018553 2.050404 2.781364 4.172652 5.246062 12 H 2.081832 1.098016 2.155530 2.808103 4.229428 13 H 2.166289 1.108053 2.158408 2.736904 4.174922 14 H 2.682786 2.145927 1.098261 2.177505 2.820266 15 H 2.690238 2.156602 1.101894 2.166705 2.796317 16 H 4.145627 2.794997 2.171705 1.098354 2.143682 17 H 4.157230 2.803550 2.170025 1.098397 2.142422 18 H 5.137749 4.207170 2.779474 2.158106 1.104045 19 H 5.183645 4.238798 2.812708 2.164991 1.102747 20 H 8.615913 7.269836 6.257202 4.782620 3.951126 21 H 9.367879 8.145078 6.911402 5.592256 4.377833 22 H 8.642131 7.654651 6.212874 5.250915 3.759894 23 H 7.136261 6.268647 4.766905 4.051015 2.531693 6 7 8 9 10 6 N 0.000000 7 C 1.279210 0.000000 8 N 2.329047 1.418130 0.000000 9 N 2.392074 1.388512 2.343943 0.000000 10 H 7.046030 8.204965 9.364699 8.656033 0.000000 11 H 6.512816 7.579878 8.828963 7.874310 1.630109 12 H 5.155423 6.360998 7.396472 7.011233 2.322349 13 H 5.058836 6.287866 7.318153 6.972321 2.514418 14 H 4.175109 5.111476 6.405929 5.320003 3.572900 15 H 4.137373 5.089744 6.397026 5.310141 3.660111 16 H 2.641360 3.872287 4.834936 4.725028 4.805224 17 H 2.666496 3.867562 4.815896 4.703057 4.760038 18 H 2.129672 2.711982 4.066747 2.833729 6.068770 19 H 2.124511 2.667852 3.999861 2.776175 6.065105 20 H 2.492310 2.048088 1.017420 3.212752 9.321336 21 H 3.147684 2.031621 1.017881 2.427481 10.179324 22 H 3.230093 2.076363 2.529134 1.007821 9.551639 23 H 2.658908 2.073144 3.271091 1.005483 8.087372 11 12 13 14 15 11 H 0.000000 12 H 2.930884 0.000000 13 H 2.418071 1.761666 0.000000 14 H 3.139674 2.469514 3.056648 0.000000 15 H 2.584778 3.059768 2.535635 1.758012 0.000000 16 H 4.336890 3.154105 2.517471 3.086460 2.532315 17 H 4.702056 2.608283 3.058656 2.535052 3.078983 18 H 5.138637 4.750436 4.379381 3.125757 2.559424 19 H 5.491997 4.422497 4.731311 2.624197 3.146343 20 H 8.854671 7.314506 7.129666 6.645287 6.535652 21 H 9.536671 8.290955 8.135470 7.142995 7.036204 22 H 8.802010 7.866867 7.928455 6.135932 6.253423 23 H 7.218157 6.624844 6.591166 4.696210 4.669201 16 17 18 19 20 16 H 0.000000 17 H 1.754311 0.000000 18 H 2.505881 3.055381 0.000000 19 H 3.060134 2.489742 1.774067 0.000000 20 H 4.646103 4.771296 4.380276 4.467825 0.000000 21 H 5.637760 5.739372 4.571637 4.657318 1.701336 22 H 5.681932 5.519542 3.819907 3.549713 3.521777 23 H 4.561371 4.557313 2.329748 2.321020 4.061734 21 22 23 21 H 0.000000 22 H 2.340690 0.000000 23 H 3.415697 1.712889 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.620138 0.350226 -0.016508 2 6 0 -3.429842 -0.499918 -0.045544 3 6 0 -2.149190 0.341894 -0.020869 4 6 0 -0.873310 -0.504204 -0.032966 5 6 0 0.412088 0.322426 0.005436 6 7 0 1.576750 -0.574026 0.028046 7 6 0 2.745126 -0.053555 0.008435 8 7 0 3.881602 -0.899839 -0.049183 9 7 0 3.066750 1.297194 0.006771 10 1 0 -5.455992 -0.202669 -0.193727 11 1 0 -4.737094 0.758468 0.909294 12 1 0 -3.454364 -1.083573 -0.975266 13 1 0 -3.381708 -1.239717 0.777961 14 1 0 -2.171577 1.024520 -0.880927 15 1 0 -2.162137 0.981178 0.876526 16 1 0 -0.865063 -1.193057 0.822484 17 1 0 -0.846995 -1.136379 -0.930818 18 1 0 0.397163 0.970350 0.899241 19 1 0 0.452338 0.986663 -0.873893 20 1 0 3.707320 -1.836668 0.307356 21 1 0 4.705251 -0.459589 0.355618 22 1 0 3.921010 1.599488 -0.434319 23 1 0 2.327874 1.976243 0.069628 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5006569 0.4486501 0.4250782 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 444.8643649284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.950767864 A.U. after 12 cycles Convg = 0.9730D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013378229 RMS 0.002125288 Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 5.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00244 0.00374 0.00945 Eigenvalues --- 0.01422 0.01883 0.03230 0.03310 0.03349 Eigenvalues --- 0.03413 0.03439 0.04267 0.04348 0.04694 Eigenvalues --- 0.04713 0.05100 0.05379 0.05658 0.07236 Eigenvalues --- 0.08418 0.08496 0.09272 0.11585 0.12243 Eigenvalues --- 0.12409 0.12788 0.13958 0.15881 0.16007 Eigenvalues --- 0.16022 0.16075 0.16576 0.21544 0.21892 Eigenvalues --- 0.21932 0.22061 0.22607 0.24622 0.26454 Eigenvalues --- 0.27458 0.28146 0.28548 0.29592 0.34332 Eigenvalues --- 0.34342 0.34365 0.34379 0.34401 0.34578 Eigenvalues --- 0.34626 0.34790 0.38237 0.43987 0.44089 Eigenvalues --- 0.49984 0.60859 0.61085 0.63729 0.64860 Eigenvalues --- 0.71117 0.82897 1.265061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.578 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.07596 -0.07596 Cosine: 0.578 > 0.500 Length: 1.735 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.05756901 RMS(Int)= 0.01243721 Iteration 2 RMS(Cart)= 0.01380497 RMS(Int)= 0.00511491 Iteration 3 RMS(Cart)= 0.00060439 RMS(Int)= 0.00508173 Iteration 4 RMS(Cart)= 0.00002226 RMS(Int)= 0.00508170 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00508170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76468 0.00185 0.00042 0.01659 0.01701 2.78170 R2 1.92321 0.00031 -0.00011 -0.00020 -0.00031 1.92290 R3 1.92479 0.00027 -0.00014 -0.00061 -0.00074 1.92404 R4 2.89648 -0.00073 0.00012 -0.00195 -0.00183 2.89465 R5 2.07495 -0.00016 -0.00014 -0.00287 -0.00301 2.07193 R6 2.09392 -0.00068 -0.00006 -0.00420 -0.00425 2.08967 R7 2.89313 0.00024 0.00036 0.00752 0.00788 2.90102 R8 2.07541 -0.00013 -0.00003 -0.00102 -0.00105 2.07436 R9 2.08228 -0.00016 -0.00011 -0.00236 -0.00247 2.07981 R10 2.88890 0.00043 -0.00003 0.00297 0.00294 2.89184 R11 2.07559 -0.00018 -0.00013 -0.00261 -0.00273 2.07285 R12 2.07567 -0.00000 -0.00007 -0.00133 -0.00140 2.07427 R13 2.77769 -0.00739 0.00044 -0.01793 -0.01749 2.76020 R14 2.08634 0.00077 -0.00040 -0.00265 -0.00304 2.08330 R15 2.08389 0.00157 -0.00024 0.00367 0.00343 2.08732 R16 2.41736 0.00098 -0.00085 -0.00922 -0.01007 2.40729 R17 2.67988 -0.01338 0.00299 0.02233 0.02531 2.70519 R18 2.62391 -0.00186 -0.00025 -0.00838 -0.00863 2.61528 R19 1.92264 -0.00545 0.00073 0.00154 0.00228 1.92492 R20 1.92352 -0.00370 0.00121 0.01226 0.01347 1.93698 R21 1.90450 0.00110 -0.00022 -0.00180 -0.00201 1.90249 R22 1.90009 0.00112 -0.00039 -0.00445 -0.00485 1.89524 A1 1.92737 -0.00089 0.00025 -0.00745 -0.00722 1.92014 A2 1.92236 -0.00069 0.00024 -0.00742 -0.00721 1.91515 A3 1.85638 0.00017 0.00043 -0.00047 -0.00009 1.85628 A4 1.93940 -0.00075 0.00007 -0.00443 -0.00436 1.93504 A5 1.88338 -0.00028 -0.00010 -0.00684 -0.00694 1.87644 A6 1.99168 -0.00010 0.00018 -0.00301 -0.00282 1.98886 A7 1.90099 0.00052 -0.00010 0.00355 0.00342 1.90442 A8 1.89487 0.00061 -0.00014 0.00446 0.00430 1.89917 A9 1.84976 0.00007 0.00007 0.00702 0.00706 1.85683 A10 1.97431 -0.00006 -0.00007 -0.00089 -0.00096 1.97335 A11 1.88781 0.00021 -0.00007 0.00138 0.00130 1.88911 A12 1.89856 0.00014 -0.00007 0.00099 0.00092 1.89949 A13 1.93296 -0.00018 0.00001 -0.00311 -0.00310 1.92987 A14 1.91437 -0.00012 -0.00000 -0.00274 -0.00275 1.91163 A15 1.85139 0.00002 0.00022 0.00486 0.00507 1.85646 A16 1.98416 -0.00075 -0.00011 -0.00707 -0.00719 1.97696 A17 1.92486 0.00035 0.00001 0.00110 0.00109 1.92595 A18 1.92250 0.00003 -0.00017 -0.00299 -0.00315 1.91935 A19 1.88941 0.00004 -0.00004 -0.00094 -0.00098 1.88843 A20 1.88767 0.00038 0.00015 0.00456 0.00469 1.89237 A21 1.84991 -0.00000 0.00018 0.00637 0.00655 1.85646 A22 1.91435 0.00098 -0.00024 0.00575 0.00551 1.91985 A23 1.90319 -0.00061 0.00054 0.00010 0.00063 1.90381 A24 1.91385 -0.00143 0.00044 -0.00896 -0.00854 1.90531 A25 1.93497 0.00023 -0.00065 -0.00190 -0.00255 1.93242 A26 1.92912 0.00098 -0.00065 0.00732 0.00668 1.93580 A27 1.86769 -0.00022 0.00062 -0.00274 -0.00214 1.86555 A28 2.06612 -0.00139 0.00087 0.01640 0.01727 2.08340 A29 2.08263 0.00248 0.00034 0.01556 0.01588 2.09851 A30 2.22356 0.00059 0.00049 0.00808 0.00855 2.23211 A31 1.97671 -0.00306 -0.00084 -0.02337 -0.02423 1.95248 A32 1.98011 -0.00603 -0.00063 0.02679 0.02547 2.00557 A33 1.95433 0.00610 -0.01046 -0.05109 -0.06230 1.89203 A34 1.97959 -0.00186 -0.00372 0.01158 0.00667 1.98626 A35 2.08134 0.00109 -0.00309 -0.05620 -0.08208 1.99926 A36 2.07909 -0.00269 -0.00177 -0.06340 -0.08806 1.99103 A37 2.03495 -0.00032 -0.00112 -0.03849 -0.07347 1.96148 D1 2.97205 0.00064 -0.00612 -0.03788 -0.04401 2.92804 D2 0.88904 0.00062 -0.00598 -0.03535 -0.04135 0.84768 D3 -1.16169 0.00078 -0.00611 -0.03771 -0.04383 -1.20552 D4 -1.26590 -0.00011 -0.00529 -0.04746 -0.05273 -1.31862 D5 2.93428 -0.00013 -0.00516 -0.04492 -0.05007 2.88421 D6 0.88355 0.00003 -0.00529 -0.04728 -0.05255 0.83100 D7 3.12956 0.00018 -0.00180 0.00208 0.00028 3.12984 D8 -1.00583 0.00007 -0.00188 -0.00149 -0.00337 -1.00920 D9 0.99775 0.00028 -0.00170 0.00546 0.00377 1.00152 D10 -1.08118 -0.00029 -0.00194 -0.00677 -0.00872 -1.08990 D11 1.06662 -0.00040 -0.00202 -0.01034 -0.01237 1.05425 D12 3.07020 -0.00019 -0.00183 -0.00339 -0.00523 3.06496 D13 0.92549 0.00040 -0.00198 0.00580 0.00383 0.92933 D14 3.07329 0.00029 -0.00207 0.00223 0.00018 3.07347 D15 -1.20632 0.00050 -0.00188 0.00918 0.00732 -1.19900 D16 -3.13157 0.00004 0.00032 -0.00255 -0.00223 -3.13380 D17 -1.00593 -0.00018 0.00019 -0.00794 -0.00775 -1.01368 D18 1.02997 0.00005 0.00032 -0.00130 -0.00098 1.02899 D19 1.02902 -0.00005 0.00045 -0.00142 -0.00097 1.02805 D20 -3.12852 -0.00027 0.00032 -0.00682 -0.00649 -3.13502 D21 -1.09262 -0.00005 0.00045 -0.00017 0.00027 -1.09235 D22 -1.00862 0.00010 0.00018 -0.00386 -0.00367 -1.01230 D23 1.11702 -0.00012 0.00006 -0.00926 -0.00920 1.10782 D24 -3.13027 0.00010 0.00018 -0.00261 -0.00243 -3.13270 D25 3.11459 -0.00001 -0.00108 0.00324 0.00218 3.11676 D26 0.99263 -0.00052 -0.00047 0.00192 0.00147 0.99410 D27 -1.04710 0.00092 -0.00176 0.01025 0.00849 -1.03861 D28 0.96938 0.00002 -0.00098 0.00730 0.00633 0.97570 D29 -1.15258 -0.00049 -0.00037 0.00598 0.00561 -1.14696 D30 3.09088 0.00095 -0.00166 0.01431 0.01264 3.10352 D31 -1.02768 -0.00019 -0.00126 -0.00200 -0.00326 -1.03094 D32 3.13355 -0.00070 -0.00065 -0.00332 -0.00397 3.12958 D33 1.09382 0.00073 -0.00194 0.00501 0.00305 1.09687 D34 3.09467 -0.00054 -0.00249 -0.05594 -0.05841 3.03626 D35 -1.08574 -0.00052 -0.00239 -0.05328 -0.05567 -1.14141 D36 0.98236 -0.00002 -0.00245 -0.05322 -0.05569 0.92667 D37 -3.07782 0.00102 0.00205 0.03045 0.03241 -3.04541 D38 0.03599 0.00109 0.00144 0.04314 0.04466 0.08065 D39 -0.41670 0.00142 -0.00744 0.09743 0.09042 -0.32628 D40 -2.68498 0.00388 0.01160 0.10348 0.11463 -2.57035 D41 2.74892 0.00132 -0.00692 0.08607 0.07960 2.82851 D42 0.48064 0.00379 0.01212 0.09211 0.10381 0.58445 D43 -2.63526 0.00097 0.02138 0.24477 0.25480 -2.38046 D44 0.05391 -0.00376 -0.00180 -0.14881 -0.13919 -0.08528 D45 0.47996 0.00111 0.02081 0.25731 0.26671 0.74667 D46 -3.11405 -0.00363 -0.00237 -0.13627 -0.12728 3.04185 Item Value Threshold Converged? Maximum Force 0.013378 0.002500 NO RMS Force 0.002125 0.001667 NO Maximum Displacement 0.379454 0.010000 NO RMS Displacement 0.064802 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472010 0.000000 3 C 2.473798 1.531783 0.000000 4 C 3.851596 2.558427 1.535151 0.000000 5 C 5.033958 3.928318 2.560238 1.530294 0.000000 6 N 6.268218 5.008454 3.833181 2.450343 1.460632 7 C 7.377534 6.189586 4.907834 3.644334 2.362484 8 N 8.608939 7.334028 6.168323 4.781307 3.692426 9 N 7.765909 6.758786 5.322296 4.350134 2.847526 10 H 1.017556 2.056118 3.351912 4.597350 5.890476 11 H 1.018159 2.053136 2.803362 4.191597 5.267854 12 H 2.083329 1.096421 2.156025 2.815277 4.233861 13 H 2.170557 1.105803 2.159098 2.742363 4.180048 14 H 2.685166 2.145644 1.097705 2.178527 2.813923 15 H 2.692099 2.155472 1.100588 2.167380 2.791970 16 H 4.158034 2.800873 2.175087 1.096907 2.143246 17 H 4.163222 2.802111 2.170846 1.097656 2.146725 18 H 5.136002 4.204283 2.776334 2.158737 1.102435 19 H 5.168343 4.224319 2.798476 2.161425 1.104564 20 H 8.656914 7.302760 6.290882 4.810206 3.984832 21 H 9.339656 8.115055 6.877891 5.559685 4.343575 22 H 8.522843 7.530954 6.099643 5.138737 3.667600 23 H 7.097117 6.219958 4.722203 3.995396 2.474653 6 7 8 9 10 6 N 0.000000 7 C 1.273881 0.000000 8 N 2.347043 1.431526 0.000000 9 N 2.388214 1.383947 2.332481 0.000000 10 H 7.045078 8.198880 9.372561 8.667518 0.000000 11 H 6.528746 7.607431 8.870353 7.932365 1.629605 12 H 5.165073 6.356546 7.402130 7.020895 2.303877 13 H 5.069622 6.302506 7.349828 7.006240 2.528753 14 H 4.162888 5.091931 6.396183 5.320500 3.558301 15 H 4.127682 5.095433 6.419222 5.343775 3.665441 16 H 2.644731 3.884002 4.863548 4.753921 4.820634 17 H 2.673575 3.854896 4.810395 4.704090 4.752481 18 H 2.118538 2.733191 4.103342 2.884996 6.066899 19 H 2.122569 2.658976 4.002667 2.782715 6.037483 20 H 2.529581 2.077320 1.018624 3.225922 9.354330 21 H 3.114794 2.006610 1.025008 2.380702 10.147589 22 H 3.140472 2.021542 2.504402 1.006756 9.411448 23 H 2.578329 2.013375 3.230483 1.002918 8.034517 11 12 13 14 15 11 H 0.000000 12 H 2.924685 0.000000 13 H 2.400556 1.763264 0.000000 14 H 3.172790 2.466927 3.056410 0.000000 15 H 2.613410 3.058627 2.534282 1.759867 0.000000 16 H 4.348828 3.167988 2.529622 3.086809 2.529748 17 H 4.714116 2.613817 3.061350 2.532751 3.077238 18 H 5.160684 4.751685 4.382427 3.118658 2.553793 19 H 5.504169 4.412513 4.724021 2.602328 3.131272 20 H 8.922701 7.332591 7.187824 6.652451 6.589451 21 H 9.528418 8.265551 8.119574 7.097916 7.003267 22 H 8.749700 7.705328 7.844905 5.975670 6.194764 23 H 7.235574 6.551793 6.566230 4.622104 4.664813 16 17 18 19 20 16 H 0.000000 17 H 1.756880 0.000000 18 H 2.503156 3.057229 0.000000 19 H 3.056918 2.489632 1.772830 0.000000 20 H 4.702010 4.768944 4.448992 4.481182 0.000000 21 H 5.613151 5.708198 4.545027 4.629303 1.712037 22 H 5.618497 5.352795 3.821202 3.395603 3.508991 23 H 4.532962 4.466318 2.355069 2.219207 4.047381 21 22 23 21 H 0.000000 22 H 2.414132 0.000000 23 H 3.367733 1.669859 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.622967 0.357643 -0.037548 2 6 0 -3.428924 -0.502764 -0.065360 3 6 0 -2.149444 0.337393 -0.006818 4 6 0 -0.870984 -0.512394 -0.016392 5 6 0 0.410050 0.321842 0.052911 6 7 0 1.577322 -0.555939 0.073524 7 6 0 2.743317 -0.046433 0.013272 8 7 0 3.894787 -0.891062 -0.086650 9 7 0 3.086063 1.294400 0.014277 10 1 0 -5.449200 -0.185321 -0.278275 11 1 0 -4.773863 0.705735 0.907285 12 1 0 -3.447807 -1.062956 -1.007680 13 1 0 -3.398822 -1.255232 0.744385 14 1 0 -2.156348 1.033408 -0.855624 15 1 0 -2.172561 0.956978 0.902508 16 1 0 -0.871011 -1.211022 0.829259 17 1 0 -0.836072 -1.126881 -0.925257 18 1 0 0.380661 0.952994 0.956320 19 1 0 0.445498 1.004691 -0.814569 20 1 0 3.742184 -1.859141 0.191075 21 1 0 4.672298 -0.437621 0.403767 22 1 0 3.793977 1.545678 -0.656003 23 1 0 2.300539 1.917536 -0.008086 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5339544 0.4475284 0.4245499 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 444.8925720153 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.951564449 A.U. after 12 cycles Convg = 0.5297D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020625824 RMS 0.003354276 Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 5.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00245 0.00729 0.01092 Eigenvalues --- 0.01246 0.01965 0.03240 0.03351 0.03368 Eigenvalues --- 0.03431 0.03760 0.04343 0.04392 0.04712 Eigenvalues --- 0.04724 0.05069 0.05395 0.05689 0.07265 Eigenvalues --- 0.08374 0.08439 0.09247 0.11591 0.12229 Eigenvalues --- 0.12354 0.12758 0.13979 0.15885 0.15961 Eigenvalues --- 0.16022 0.16073 0.16714 0.21683 0.21903 Eigenvalues --- 0.21964 0.22054 0.22372 0.24795 0.26454 Eigenvalues --- 0.26928 0.28047 0.28530 0.28644 0.34335 Eigenvalues --- 0.34343 0.34366 0.34380 0.34403 0.34578 Eigenvalues --- 0.34619 0.34715 0.38229 0.43982 0.44084 Eigenvalues --- 0.50356 0.60981 0.61093 0.63721 0.64851 Eigenvalues --- 0.72088 0.89838 1.189841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.109 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02215035 RMS(Int)= 0.00084146 Iteration 2 RMS(Cart)= 0.00081289 RMS(Int)= 0.00028782 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00028782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78170 -0.00199 0.00000 -0.00194 -0.00194 2.77976 R2 1.92290 0.00058 0.00000 0.00104 0.00104 1.92395 R3 1.92404 0.00069 0.00000 0.00116 0.00116 1.92520 R4 2.89465 -0.00045 0.00000 -0.00131 -0.00131 2.89334 R5 2.07193 0.00065 0.00000 0.00105 0.00105 2.07299 R6 2.08967 0.00003 0.00000 0.00013 0.00013 2.08980 R7 2.90102 -0.00136 0.00000 -0.00258 -0.00258 2.89843 R8 2.07436 0.00003 0.00000 0.00019 0.00019 2.07455 R9 2.07981 0.00040 0.00000 0.00072 0.00072 2.08053 R10 2.89184 0.00002 0.00000 0.00049 0.00049 2.89232 R11 2.07285 0.00057 0.00000 0.00102 0.00102 2.07388 R12 2.07427 0.00035 0.00000 0.00054 0.00054 2.07481 R13 2.76020 -0.00247 0.00000 -0.00448 -0.00448 2.75572 R14 2.08330 0.00127 0.00000 0.00263 0.00263 2.08593 R15 2.08732 0.00112 0.00000 0.00209 0.00209 2.08942 R16 2.40729 0.00524 0.00000 0.00490 0.00490 2.41218 R17 2.70519 -0.02063 0.00000 -0.02132 -0.02132 2.68387 R18 2.61528 0.01244 0.00000 0.01004 0.01004 2.62532 R19 1.92492 -0.00631 0.00000 -0.00616 -0.00616 1.91876 R20 1.93698 -0.00833 0.00000 -0.00949 -0.00949 1.92750 R21 1.90249 0.00651 0.00000 0.00568 0.00568 1.90817 R22 1.89524 0.00780 0.00000 0.00723 0.00723 1.90247 A1 1.92014 -0.00054 0.00000 -0.00250 -0.00251 1.91763 A2 1.91515 0.00009 0.00000 -0.00177 -0.00177 1.91337 A3 1.85628 -0.00027 0.00000 -0.00405 -0.00406 1.85222 A4 1.93504 -0.00036 0.00000 -0.00062 -0.00062 1.93442 A5 1.87644 0.00009 0.00000 0.00062 0.00062 1.87706 A6 1.98886 -0.00031 0.00000 -0.00163 -0.00163 1.98723 A7 1.90442 0.00022 0.00000 0.00060 0.00060 1.90502 A8 1.89917 0.00049 0.00000 0.00136 0.00136 1.90053 A9 1.85683 -0.00011 0.00000 -0.00026 -0.00026 1.85657 A10 1.97335 -0.00008 0.00000 0.00074 0.00074 1.97409 A11 1.88911 0.00011 0.00000 0.00021 0.00021 1.88932 A12 1.89949 0.00011 0.00000 0.00039 0.00039 1.89987 A13 1.92987 -0.00001 0.00000 -0.00010 -0.00010 1.92977 A14 1.91163 0.00003 0.00000 0.00007 0.00007 1.91170 A15 1.85646 -0.00017 0.00000 -0.00145 -0.00145 1.85501 A16 1.97696 -0.00011 0.00000 -0.00001 -0.00001 1.97695 A17 1.92595 0.00003 0.00000 0.00019 0.00019 1.92613 A18 1.91935 0.00025 0.00000 0.00131 0.00131 1.92066 A19 1.88843 0.00008 0.00000 0.00033 0.00033 1.88875 A20 1.89237 -0.00015 0.00000 -0.00079 -0.00079 1.89158 A21 1.85646 -0.00011 0.00000 -0.00113 -0.00113 1.85533 A22 1.91985 0.00055 0.00000 0.00252 0.00252 1.92238 A23 1.90381 -0.00083 0.00000 -0.00399 -0.00401 1.89981 A24 1.90531 -0.00093 0.00000 -0.00492 -0.00494 1.90038 A25 1.93242 0.00054 0.00000 0.00459 0.00460 1.93702 A26 1.93580 0.00085 0.00000 0.00660 0.00660 1.94240 A27 1.86555 -0.00027 0.00000 -0.00529 -0.00533 1.86022 A28 2.08340 -0.00211 0.00000 -0.00439 -0.00439 2.07901 A29 2.09851 0.00005 0.00000 -0.00331 -0.00331 2.09519 A30 2.23211 0.00200 0.00000 0.00129 0.00129 2.23340 A31 1.95248 -0.00204 0.00000 0.00207 0.00206 1.95454 A32 2.00557 -0.01084 0.00000 -0.00690 -0.00809 1.99748 A33 1.89203 0.01276 0.00000 0.07295 0.07174 1.96377 A34 1.98626 -0.00357 0.00000 0.01921 0.01745 2.00371 A35 1.99926 0.00123 0.00000 0.01918 0.01866 2.01792 A36 1.99103 0.00043 0.00000 0.01686 0.01634 2.00737 A37 1.96148 -0.00115 0.00000 0.01114 0.01041 1.97189 D1 2.92804 0.00070 0.00000 0.03575 0.03574 2.96378 D2 0.84768 0.00059 0.00000 0.03499 0.03499 0.88267 D3 -1.20552 0.00084 0.00000 0.03586 0.03586 -1.16967 D4 -1.31862 0.00011 0.00000 0.02833 0.02833 -1.29029 D5 2.88421 -0.00001 0.00000 0.02757 0.02758 2.91178 D6 0.83100 0.00025 0.00000 0.02844 0.02844 0.85944 D7 3.12984 0.00001 0.00000 0.00812 0.00812 3.13796 D8 -1.00920 0.00002 0.00000 0.00864 0.00864 -1.00056 D9 1.00152 -0.00007 0.00000 0.00725 0.00725 1.00877 D10 -1.08990 0.00004 0.00000 0.00888 0.00888 -1.08102 D11 1.05425 0.00005 0.00000 0.00940 0.00940 1.06365 D12 3.06496 -0.00003 0.00000 0.00801 0.00801 3.07297 D13 0.92933 0.00030 0.00000 0.00965 0.00965 0.93897 D14 3.07347 0.00031 0.00000 0.01017 0.01017 3.08364 D15 -1.19900 0.00023 0.00000 0.00878 0.00878 -1.19022 D16 -3.13380 -0.00009 0.00000 -0.00202 -0.00202 -3.13582 D17 -1.01368 -0.00004 0.00000 -0.00147 -0.00147 -1.01514 D18 1.02899 -0.00000 0.00000 -0.00195 -0.00195 1.02704 D19 1.02805 -0.00017 0.00000 -0.00274 -0.00274 1.02531 D20 -3.13502 -0.00011 0.00000 -0.00219 -0.00219 -3.13721 D21 -1.09235 -0.00008 0.00000 -0.00267 -0.00267 -1.09502 D22 -1.01230 0.00002 0.00000 -0.00097 -0.00097 -1.01327 D23 1.10782 0.00008 0.00000 -0.00042 -0.00042 1.10741 D24 -3.13270 0.00011 0.00000 -0.00090 -0.00090 -3.13359 D25 3.11676 -0.00008 0.00000 0.00487 0.00487 3.12164 D26 0.99410 -0.00057 0.00000 0.00016 0.00017 0.99427 D27 -1.03861 0.00074 0.00000 0.01148 0.01147 -1.02714 D28 0.97570 -0.00010 0.00000 0.00441 0.00441 0.98011 D29 -1.14696 -0.00059 0.00000 -0.00031 -0.00029 -1.14726 D30 3.10352 0.00071 0.00000 0.01101 0.01100 3.11452 D31 -1.03094 0.00006 0.00000 0.00597 0.00597 -1.02497 D32 3.12958 -0.00043 0.00000 0.00126 0.00127 3.13085 D33 1.09687 0.00087 0.00000 0.01258 0.01256 1.10944 D34 3.03626 -0.00033 0.00000 -0.00215 -0.00215 3.03411 D35 -1.14141 -0.00065 0.00000 -0.00251 -0.00251 -1.14393 D36 0.92667 -0.00009 0.00000 -0.00196 -0.00196 0.92471 D37 -3.04541 0.00027 0.00000 -0.00947 -0.00947 -3.05488 D38 0.08065 0.00045 0.00000 -0.00569 -0.00569 0.07496 D39 -0.32628 0.00058 0.00000 0.05458 0.05517 -0.27111 D40 -2.57035 0.00310 0.00000 -0.02875 -0.02934 -2.59970 D41 2.82851 0.00040 0.00000 0.05136 0.05196 2.88047 D42 0.58445 0.00292 0.00000 -0.03197 -0.03256 0.55189 D43 -2.38046 -0.00145 0.00000 -0.07850 -0.07874 -2.45920 D44 -0.08528 -0.00149 0.00000 -0.02578 -0.02555 -0.11084 D45 0.74667 -0.00127 0.00000 -0.07502 -0.07525 0.67142 D46 3.04185 -0.00131 0.00000 -0.02230 -0.02207 3.01978 Item Value Threshold Converged? Maximum Force 0.020626 0.002500 NO RMS Force 0.003354 0.001667 NO Maximum Displacement 0.089371 0.010000 NO RMS Displacement 0.022115 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470985 0.000000 3 C 2.471862 1.531092 0.000000 4 C 3.848974 2.557336 1.533784 0.000000 5 C 5.031135 3.927370 2.559300 1.530552 0.000000 6 N 6.265468 5.007927 3.831413 2.450797 1.458264 7 C 7.372834 6.188589 4.904748 3.645339 2.359563 8 N 8.596061 7.325313 6.155961 4.773142 3.678302 9 N 7.757343 6.755699 5.317628 4.352026 2.847710 10 H 1.018108 2.053899 3.352431 4.595701 5.890135 11 H 1.018774 2.051465 2.786981 4.180782 5.251463 12 H 2.083310 1.096978 2.156275 2.811228 4.230763 13 H 2.168589 1.105874 2.159559 2.747170 4.184275 14 H 2.679597 2.145268 1.097803 2.177325 2.811598 15 H 2.693954 2.155434 1.100967 2.166516 2.791539 16 H 4.159015 2.801037 2.174423 1.097449 2.144113 17 H 4.159479 2.801651 2.170813 1.097944 2.146577 18 H 5.131931 4.200577 2.772682 2.157031 1.103829 19 H 5.152988 4.214966 2.788665 2.158819 1.105671 20 H 8.627617 7.275581 6.261169 4.782252 3.954476 21 H 9.372944 8.147997 6.912204 5.592679 4.378552 22 H 8.559080 7.572874 6.139456 5.182335 3.707041 23 H 7.096963 6.227559 4.728945 4.012011 2.493445 6 7 8 9 10 6 N 0.000000 7 C 1.276473 0.000000 8 N 2.337067 1.420243 0.000000 9 N 2.396089 1.389258 2.329069 0.000000 10 H 7.043879 8.197346 9.363262 8.663614 0.000000 11 H 6.517072 7.591405 8.847651 7.908128 1.628058 12 H 5.160045 6.351892 7.390562 7.015469 2.313391 13 H 5.077507 6.310933 7.351437 7.012530 2.512149 14 H 4.158183 5.084025 6.379929 5.308848 3.565824 15 H 4.127143 5.093044 6.405967 5.339742 3.662248 16 H 2.648769 3.890046 4.860051 4.761914 4.815131 17 H 2.671758 3.854647 4.803416 4.705076 4.754671 18 H 2.120799 2.734622 4.091232 2.889616 6.061223 19 H 2.126023 2.660149 3.996163 2.781281 6.031212 20 H 2.501109 2.059532 1.015365 3.222891 9.325273 21 H 3.145619 2.041305 1.019988 2.431772 10.180050 22 H 3.175189 2.040280 2.498793 1.009762 9.456243 23 H 2.604058 2.031343 3.233996 1.006744 8.039446 11 12 13 14 15 11 H 0.000000 12 H 2.926737 0.000000 13 H 2.405512 1.763596 0.000000 14 H 3.146815 2.470912 3.057103 0.000000 15 H 2.595873 3.059663 2.531854 1.759297 0.000000 16 H 4.347334 3.163225 2.535603 3.086405 2.529055 17 H 4.705265 2.609476 3.068284 2.533738 3.077526 18 H 5.140392 4.747023 4.381536 3.114104 2.549531 19 H 5.470742 4.404544 4.720938 2.589460 3.120637 20 H 8.891707 7.296025 7.175267 6.615676 6.565767 21 H 9.556610 8.286964 8.162817 7.125316 7.045592 22 H 8.763158 7.751226 7.889576 6.016469 6.226282 23 H 7.219755 6.554981 6.586057 4.615102 4.675595 16 17 18 19 20 16 H 0.000000 17 H 1.756802 0.000000 18 H 2.501408 3.056414 0.000000 19 H 3.056306 2.490578 1.771327 0.000000 20 H 4.684648 4.733348 4.430916 4.453849 0.000000 21 H 5.651834 5.729020 4.594765 4.665433 1.714730 22 H 5.656963 5.403419 3.850184 3.450297 3.501186 23 H 4.560187 4.477272 2.385548 2.220176 4.051322 21 22 23 21 H 0.000000 22 H 2.413698 0.000000 23 H 3.427579 1.681353 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.618667 0.364094 -0.048856 2 6 0 -3.428988 -0.500885 -0.065341 3 6 0 -2.147421 0.334488 -0.002244 4 6 0 -0.872278 -0.517814 -0.011357 5 6 0 0.411040 0.313230 0.059722 6 7 0 1.576611 -0.562996 0.074133 7 6 0 2.742452 -0.046963 0.011599 8 7 0 3.886303 -0.883558 -0.082225 9 7 0 3.081765 1.300219 0.009435 10 1 0 -5.449229 -0.185684 -0.259697 11 1 0 -4.757168 0.737717 0.888761 12 1 0 -3.444111 -1.066225 -1.005300 13 1 0 -3.408888 -1.249474 0.748396 14 1 0 -2.150401 1.033133 -0.849037 15 1 0 -2.170306 0.952939 0.908318 16 1 0 -0.874919 -1.217899 0.833787 17 1 0 -0.836851 -1.132348 -0.920518 18 1 0 0.378555 0.942750 0.965861 19 1 0 0.438489 1.003717 -0.803401 20 1 0 3.715858 -1.856400 0.153343 21 1 0 4.707750 -0.473313 0.361957 22 1 0 3.838176 1.558943 -0.607432 23 1 0 2.302131 1.935494 -0.036712 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5181183 0.4482438 0.4250267 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 444.9751271333 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.953040030 A.U. after 11 cycles Convg = 0.3558D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017277241 RMS 0.002274048 Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 1.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00244 0.00769 0.00884 Eigenvalues --- 0.01717 0.01949 0.03248 0.03349 0.03364 Eigenvalues --- 0.03430 0.03740 0.04356 0.04422 0.04681 Eigenvalues --- 0.04712 0.05046 0.05313 0.05694 0.06523 Eigenvalues --- 0.08378 0.08429 0.09215 0.11511 0.12236 Eigenvalues --- 0.12356 0.12755 0.13935 0.15790 0.15980 Eigenvalues --- 0.16072 0.16105 0.16309 0.16907 0.21895 Eigenvalues --- 0.21923 0.22002 0.22156 0.24736 0.26266 Eigenvalues --- 0.27388 0.27885 0.28498 0.28563 0.34331 Eigenvalues --- 0.34341 0.34365 0.34369 0.34386 0.34505 Eigenvalues --- 0.34617 0.34654 0.37766 0.43955 0.44062 Eigenvalues --- 0.50507 0.56682 0.61076 0.61283 0.64848 Eigenvalues --- 0.67386 0.72272 1.141721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.757 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.75904 -0.75904 Cosine: 0.757 > 0.500 Length: 1.321 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.06647437 RMS(Int)= 0.00509888 Iteration 2 RMS(Cart)= 0.00474460 RMS(Int)= 0.00277018 Iteration 3 RMS(Cart)= 0.00006447 RMS(Int)= 0.00276980 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00276980 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00276980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77976 -0.00120 -0.00147 -0.00191 -0.00338 2.77638 R2 1.92395 0.00037 0.00079 0.00141 0.00220 1.92615 R3 1.92520 0.00041 0.00088 0.00142 0.00230 1.92750 R4 2.89334 -0.00024 -0.00099 -0.00120 -0.00219 2.89115 R5 2.07299 0.00035 0.00080 0.00116 0.00196 2.07494 R6 2.08980 0.00007 0.00010 -0.00045 -0.00035 2.08945 R7 2.89843 -0.00078 -0.00196 -0.00339 -0.00535 2.89308 R8 2.07455 0.00003 0.00014 -0.00006 0.00008 2.07463 R9 2.08053 0.00025 0.00054 0.00059 0.00113 2.08166 R10 2.89232 0.00015 0.00037 0.00136 0.00173 2.89405 R11 2.07388 0.00030 0.00078 0.00120 0.00198 2.07586 R12 2.07481 0.00022 0.00041 0.00094 0.00135 2.07617 R13 2.75572 -0.00202 -0.00340 -0.00526 -0.00865 2.74707 R14 2.08593 0.00061 0.00200 -0.00015 0.00185 2.08778 R15 2.08942 0.00077 0.00159 0.00346 0.00504 2.09446 R16 2.41218 0.00267 0.00372 0.00006 0.00378 2.41597 R17 2.68387 -0.01728 -0.01619 -0.01469 -0.03088 2.65299 R18 2.62532 0.00579 0.00762 0.02889 0.03651 2.66183 R19 1.91876 -0.00416 -0.00468 -0.00475 -0.00942 1.90934 R20 1.92750 -0.00617 -0.00720 -0.00790 -0.01510 1.91240 R21 1.90817 0.00275 0.00431 0.01431 0.01862 1.92680 R22 1.90247 0.00361 0.00549 0.01606 0.02154 1.92402 A1 1.91763 -0.00033 -0.00191 -0.00514 -0.00707 1.91056 A2 1.91337 -0.00005 -0.00135 -0.00128 -0.00266 1.91071 A3 1.85222 -0.00014 -0.00308 -0.00617 -0.00933 1.84289 A4 1.93442 -0.00023 -0.00047 -0.00067 -0.00114 1.93329 A5 1.87706 -0.00001 0.00047 0.00014 0.00061 1.87767 A6 1.98723 -0.00011 -0.00124 -0.00363 -0.00486 1.98237 A7 1.90502 0.00017 0.00046 0.00200 0.00245 1.90747 A8 1.90053 0.00026 0.00104 0.00233 0.00336 1.90389 A9 1.85657 -0.00006 -0.00020 0.00005 -0.00016 1.85641 A10 1.97409 0.00001 0.00056 0.00078 0.00134 1.97543 A11 1.88932 0.00004 0.00016 -0.00006 0.00010 1.88942 A12 1.89987 0.00007 0.00029 0.00096 0.00125 1.90112 A13 1.92977 -0.00002 -0.00007 -0.00003 -0.00011 1.92966 A14 1.91170 -0.00002 0.00006 0.00025 0.00031 1.91201 A15 1.85501 -0.00009 -0.00110 -0.00207 -0.00317 1.85185 A16 1.97695 -0.00008 -0.00001 -0.00127 -0.00128 1.97567 A17 1.92613 0.00003 0.00014 0.00016 0.00030 1.92643 A18 1.92066 0.00011 0.00099 0.00162 0.00262 1.92328 A19 1.88875 0.00005 0.00025 0.00056 0.00081 1.88956 A20 1.89158 -0.00005 -0.00060 0.00019 -0.00041 1.89117 A21 1.85533 -0.00007 -0.00086 -0.00129 -0.00214 1.85319 A22 1.92238 0.00041 0.00191 0.00465 0.00656 1.92894 A23 1.89981 -0.00038 -0.00304 -0.00329 -0.00639 1.89342 A24 1.90038 -0.00058 -0.00375 -0.00620 -0.01004 1.89033 A25 1.93702 0.00016 0.00349 -0.00088 0.00263 1.93964 A26 1.94240 0.00054 0.00501 0.01161 0.01663 1.95904 A27 1.86022 -0.00020 -0.00404 -0.00663 -0.01082 1.84940 A28 2.07901 -0.00177 -0.00333 0.00256 -0.00077 2.07824 A29 2.09519 -0.00011 -0.00252 0.00060 -0.00199 2.09320 A30 2.23340 0.00011 0.00098 0.01312 0.01402 2.24742 A31 1.95454 0.00001 0.00157 -0.01353 -0.01205 1.94250 A32 1.99748 -0.00665 -0.00614 -0.06627 -0.07321 1.92427 A33 1.96377 0.00539 0.05445 0.00479 0.05849 2.02225 A34 2.00371 -0.00208 0.01324 -0.04182 -0.02979 1.97392 A35 2.01792 -0.00020 0.01416 -0.09868 -0.09443 1.92349 A36 2.00737 -0.00039 0.01240 -0.07117 -0.06852 1.93885 A37 1.97189 -0.00057 0.00790 -0.08878 -0.10011 1.87178 D1 2.96378 0.00054 0.02713 0.02802 0.05513 3.01891 D2 0.88267 0.00047 0.02656 0.02589 0.05243 0.93511 D3 -1.16967 0.00062 0.02722 0.02788 0.05508 -1.11459 D4 -1.29029 0.00015 0.02150 0.01686 0.03838 -1.25192 D5 2.91178 0.00009 0.02093 0.01473 0.03568 2.94746 D6 0.85944 0.00024 0.02159 0.01671 0.03833 0.89777 D7 3.13796 0.00006 0.00616 0.02485 0.03101 -3.11422 D8 -1.00056 0.00007 0.00656 0.02529 0.03185 -0.96871 D9 1.00877 0.00003 0.00550 0.02332 0.02882 1.03759 D10 -1.08102 0.00001 0.00674 0.02585 0.03259 -1.04843 D11 1.06365 0.00002 0.00714 0.02630 0.03343 1.09708 D12 3.07297 -0.00002 0.00608 0.02432 0.03040 3.10338 D13 0.93897 0.00017 0.00732 0.02828 0.03561 0.97459 D14 3.08364 0.00019 0.00772 0.02873 0.03645 3.12009 D15 -1.19022 0.00014 0.00667 0.02675 0.03342 -1.15680 D16 -3.13582 -0.00005 -0.00153 -0.00151 -0.00305 -3.13886 D17 -1.01514 -0.00002 -0.00112 -0.00156 -0.00268 -1.01782 D18 1.02704 -0.00002 -0.00148 -0.00206 -0.00354 1.02350 D19 1.02531 -0.00010 -0.00208 -0.00197 -0.00405 1.02126 D20 -3.13721 -0.00007 -0.00166 -0.00202 -0.00368 -3.14089 D21 -1.09502 -0.00007 -0.00203 -0.00252 -0.00454 -1.09956 D22 -1.01327 0.00003 -0.00073 0.00042 -0.00031 -1.01358 D23 1.10741 0.00006 -0.00032 0.00038 0.00006 1.10747 D24 -3.13359 0.00006 -0.00068 -0.00012 -0.00080 -3.13440 D25 3.12164 -0.00008 0.00370 0.01236 0.01607 3.13771 D26 0.99427 -0.00029 0.00013 0.01264 0.01282 1.00709 D27 -1.02714 0.00047 0.00870 0.02569 0.03434 -0.99280 D28 0.98011 -0.00009 0.00335 0.01260 0.01596 0.99607 D29 -1.14726 -0.00031 -0.00022 0.01288 0.01271 -1.13455 D30 3.11452 0.00046 0.00835 0.02593 0.03423 -3.13444 D31 -1.02497 -0.00002 0.00453 0.01372 0.01826 -1.00671 D32 3.13085 -0.00023 0.00096 0.01400 0.01501 -3.13732 D33 1.10944 0.00053 0.00954 0.02705 0.03653 1.14597 D34 3.03411 -0.00030 -0.00163 -0.07766 -0.07924 2.95487 D35 -1.14393 -0.00040 -0.00191 -0.07927 -0.08117 -1.22510 D36 0.92471 -0.00020 -0.00149 -0.08064 -0.08218 0.84253 D37 -3.05488 0.00063 -0.00719 0.03352 0.02624 -3.02864 D38 0.07496 0.00078 -0.00432 0.05590 0.05166 0.12662 D39 -0.27111 -0.00048 0.04188 0.06605 0.10826 -0.16286 D40 -2.59970 0.00377 -0.02227 0.18965 0.16685 -2.43284 D41 2.88047 -0.00060 0.03944 0.04687 0.08683 2.96730 D42 0.55189 0.00365 -0.02471 0.17046 0.14542 0.69731 D43 -2.45920 -0.00023 -0.05976 0.18974 0.12221 -2.33700 D44 -0.11084 -0.00180 -0.01940 -0.14240 -0.15410 -0.26494 D45 0.67142 -0.00009 -0.05712 0.21070 0.14589 0.81731 D46 3.01978 -0.00166 -0.01675 -0.12144 -0.13042 2.88936 Item Value Threshold Converged? Maximum Force 0.017277 0.002500 NO RMS Force 0.002274 0.001667 NO Maximum Displacement 0.268007 0.010000 NO RMS Displacement 0.067332 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469196 0.000000 3 C 2.468474 1.529933 0.000000 4 C 3.843758 2.555136 1.530950 0.000000 5 C 5.024944 3.925211 2.556619 1.531466 0.000000 6 N 6.260892 5.008550 3.828371 2.453439 1.453686 7 C 7.359131 6.181964 4.896255 3.643725 2.356687 8 N 8.563941 7.301110 6.129243 4.753629 3.657536 9 N 7.764370 6.772889 5.334182 4.378433 2.875946 10 H 1.019272 2.048314 3.350788 4.589344 5.885491 11 H 1.019991 2.048949 2.763962 4.170367 5.231341 12 H 2.082977 1.098014 2.157831 2.797519 4.221635 13 H 2.163523 1.105692 2.160895 2.764390 4.197697 14 H 2.662140 2.144364 1.097848 2.174784 2.806409 15 H 2.705028 2.155788 1.101567 2.164700 2.788849 16 H 4.164967 2.801074 2.172933 1.098498 2.146283 17 H 4.147730 2.800851 2.170760 1.098660 2.147601 18 H 5.133280 4.196788 2.770671 2.153807 1.104807 19 H 5.112449 4.192440 2.762803 2.154110 1.108340 20 H 8.515879 7.168137 6.151826 4.675594 3.852661 21 H 9.360521 8.130633 6.903796 5.575939 4.377115 22 H 8.453076 7.476504 6.055501 5.106043 3.655923 23 H 7.059840 6.196798 4.703213 3.990486 2.483088 6 7 8 9 10 6 N 0.000000 7 C 1.278475 0.000000 8 N 2.323056 1.403902 0.000000 9 N 2.423596 1.408579 2.321960 0.000000 10 H 7.039531 8.184104 9.330558 8.673493 0.000000 11 H 6.508978 7.580760 8.826916 7.912008 1.624228 12 H 5.144999 6.319478 7.333783 7.009571 2.325234 13 H 5.104956 6.341383 7.372391 7.064812 2.482003 14 H 4.147053 5.052248 6.327091 5.294762 3.569300 15 H 4.127175 5.102801 6.400911 5.377162 3.661670 16 H 2.662194 3.916940 4.874306 4.817556 4.807392 17 H 2.668473 3.828205 4.754862 4.705079 4.749979 18 H 2.119407 2.765367 4.102727 2.961456 6.056288 19 H 2.135761 2.645323 3.968599 2.777089 6.004767 20 H 2.402714 1.993451 1.010377 3.194156 9.209015 21 H 3.123392 2.057852 1.011997 2.504966 10.159981 22 H 3.129266 2.003978 2.463709 1.019617 9.348715 23 H 2.588662 2.013137 3.200035 1.018145 8.002745 11 12 13 14 15 11 H 0.000000 12 H 2.929051 0.000000 13 H 2.409657 1.764172 0.000000 14 H 3.096718 2.485455 3.058444 0.000000 15 H 2.580526 3.062745 2.521613 1.757720 0.000000 16 H 4.359426 3.143606 2.555533 3.085364 2.527893 17 H 4.692831 2.594604 3.094323 2.535393 3.078084 18 H 5.123815 4.738366 4.381756 3.113847 2.546386 19 H 5.404520 4.388706 4.715977 2.557181 3.088522 20 H 8.803204 7.146763 7.121187 6.479137 6.487076 21 H 9.553034 8.236844 8.172217 7.108300 7.060032 22 H 8.672742 7.610984 7.842344 5.889050 6.193521 23 H 7.189281 6.489191 6.596470 4.544126 4.696347 16 17 18 19 20 16 H 0.000000 17 H 1.756803 0.000000 18 H 2.493492 3.055041 0.000000 19 H 3.055535 2.498687 1.767068 0.000000 20 H 4.620802 4.588048 4.372878 4.348419 0.000000 21 H 5.644148 5.683087 4.626581 4.682782 1.687375 22 H 5.628950 5.271949 3.887857 3.350555 3.439457 23 H 4.583500 4.408802 2.474970 2.131065 3.979366 21 22 23 21 H 0.000000 22 H 2.560001 0.000000 23 H 3.502156 1.640661 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.605356 0.374100 -0.109243 2 6 0 -3.423646 -0.498445 -0.081594 3 6 0 -2.141012 0.328575 0.026031 4 6 0 -0.870709 -0.525890 0.020788 5 6 0 0.413251 0.301390 0.132336 6 7 0 1.580102 -0.565579 0.127155 7 6 0 2.740993 -0.044126 0.005018 8 7 0 3.867828 -0.869021 -0.138962 9 7 0 3.100604 1.317775 0.005219 10 1 0 -5.436286 -0.185259 -0.297894 11 1 0 -4.751274 0.778411 0.815756 12 1 0 -3.410109 -1.068343 -1.020033 13 1 0 -3.442978 -1.243545 0.735110 14 1 0 -2.125152 1.048088 -0.803016 15 1 0 -2.178549 0.927556 0.949753 16 1 0 -0.890070 -1.245068 0.850912 17 1 0 -0.818845 -1.122705 -0.900177 18 1 0 0.365281 0.899177 1.060209 19 1 0 0.429930 1.032332 -0.700648 20 1 0 3.618134 -1.834108 0.025727 21 1 0 4.694069 -0.580453 0.369163 22 1 0 3.745450 1.511893 -0.760359 23 1 0 2.284897 1.912068 -0.129161 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4323675 0.4498279 0.4266582 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.3120851661 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.953941677 A.U. after 12 cycles Convg = 0.9329D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005537920 RMS 0.001245912 Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.16D-01 RLast= 4.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00245 0.00734 0.01438 Eigenvalues --- 0.01708 0.02198 0.03252 0.03343 0.03361 Eigenvalues --- 0.03425 0.04249 0.04364 0.04465 0.04598 Eigenvalues --- 0.04707 0.04977 0.05094 0.05654 0.06261 Eigenvalues --- 0.08381 0.08434 0.09220 0.11507 0.12248 Eigenvalues --- 0.12352 0.12749 0.13920 0.14905 0.15970 Eigenvalues --- 0.16049 0.16079 0.16819 0.16934 0.21891 Eigenvalues --- 0.21919 0.22001 0.22150 0.24827 0.26267 Eigenvalues --- 0.27614 0.28025 0.28546 0.29222 0.34327 Eigenvalues --- 0.34343 0.34362 0.34370 0.34385 0.34490 Eigenvalues --- 0.34622 0.34656 0.37757 0.43940 0.44056 Eigenvalues --- 0.50234 0.53025 0.61084 0.61352 0.64965 Eigenvalues --- 0.66250 0.72309 1.141621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.187 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03104704 RMS(Int)= 0.00233052 Iteration 2 RMS(Cart)= 0.00196256 RMS(Int)= 0.00126282 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00126281 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00126281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77638 0.00043 0.00000 -0.00868 -0.00868 2.76770 R2 1.92615 -0.00012 0.00000 -0.00039 -0.00039 1.92575 R3 1.92750 -0.00013 0.00000 -0.00013 -0.00013 1.92737 R4 2.89115 0.00007 0.00000 0.00173 0.00173 2.89288 R5 2.07494 -0.00025 0.00000 0.00092 0.00092 2.07586 R6 2.08945 0.00026 0.00000 0.00245 0.00245 2.09190 R7 2.89308 0.00045 0.00000 -0.00267 -0.00267 2.89041 R8 2.07463 0.00011 0.00000 0.00062 0.00062 2.07525 R9 2.08166 -0.00003 0.00000 0.00101 0.00101 2.08267 R10 2.89405 0.00026 0.00000 -0.00147 -0.00147 2.89258 R11 2.07586 -0.00024 0.00000 0.00072 0.00072 2.07658 R12 2.07617 -0.00013 0.00000 0.00034 0.00034 2.07651 R13 2.74707 0.00011 0.00000 0.01085 0.01085 2.75792 R14 2.08778 -0.00036 0.00000 0.00011 0.00011 2.08789 R15 2.09446 -0.00037 0.00000 -0.00296 -0.00296 2.09149 R16 2.41597 -0.00043 0.00000 0.00436 0.00436 2.42033 R17 2.65299 -0.00554 0.00000 -0.00878 -0.00878 2.64421 R18 2.66183 0.00153 0.00000 0.00172 0.00172 2.66355 R19 1.90934 0.00268 0.00000 0.00352 0.00352 1.91286 R20 1.91240 0.00114 0.00000 -0.00185 -0.00185 1.91055 R21 1.92680 -0.00111 0.00000 -0.00192 -0.00192 1.92487 R22 1.92402 -0.00164 0.00000 -0.00175 -0.00175 1.92226 A1 1.91056 0.00039 0.00000 0.00550 0.00548 1.91604 A2 1.91071 -0.00039 0.00000 0.00321 0.00320 1.91391 A3 1.84289 0.00014 0.00000 0.00275 0.00272 1.84562 A4 1.93329 -0.00003 0.00000 0.00208 0.00208 1.93536 A5 1.87767 -0.00010 0.00000 0.00254 0.00255 1.88021 A6 1.98237 0.00040 0.00000 0.00344 0.00344 1.98581 A7 1.90747 -0.00004 0.00000 -0.00214 -0.00215 1.90533 A8 1.90389 -0.00025 0.00000 -0.00288 -0.00289 1.90100 A9 1.85641 0.00001 0.00000 -0.00338 -0.00339 1.85302 A10 1.97543 0.00017 0.00000 0.00027 0.00027 1.97571 A11 1.88942 -0.00012 0.00000 -0.00077 -0.00077 1.88865 A12 1.90112 -0.00003 0.00000 -0.00047 -0.00047 1.90066 A13 1.92966 0.00001 0.00000 0.00169 0.00169 1.93135 A14 1.91201 -0.00013 0.00000 0.00079 0.00079 1.91280 A15 1.85185 0.00009 0.00000 -0.00169 -0.00169 1.85016 A16 1.97567 0.00003 0.00000 0.00399 0.00399 1.97966 A17 1.92643 0.00002 0.00000 -0.00078 -0.00078 1.92565 A18 1.92328 -0.00013 0.00000 0.00076 0.00076 1.92403 A19 1.88956 -0.00005 0.00000 0.00027 0.00027 1.88983 A20 1.89117 0.00011 0.00000 -0.00191 -0.00192 1.88925 A21 1.85319 0.00002 0.00000 -0.00278 -0.00278 1.85041 A22 1.92894 -0.00019 0.00000 -0.00424 -0.00423 1.92470 A23 1.89342 0.00053 0.00000 0.00270 0.00268 1.89610 A24 1.89033 0.00025 0.00000 0.00766 0.00764 1.89797 A25 1.93964 -0.00036 0.00000 -0.00231 -0.00231 1.93733 A26 1.95904 -0.00019 0.00000 -0.00692 -0.00691 1.95212 A27 1.84940 -0.00001 0.00000 0.00396 0.00392 1.85333 A28 2.07824 0.00061 0.00000 -0.00444 -0.00444 2.07380 A29 2.09320 -0.00032 0.00000 -0.00457 -0.00458 2.08862 A30 2.24742 -0.00308 0.00000 -0.01043 -0.01044 2.23698 A31 1.94250 0.00340 0.00000 0.01510 0.01509 1.95758 A32 1.92427 0.00300 0.00000 0.00002 0.00002 1.92429 A33 2.02225 -0.00467 0.00000 0.00068 0.00068 2.02293 A34 1.97392 -0.00016 0.00000 -0.00674 -0.00675 1.96717 A35 1.92349 0.00324 0.00000 0.06848 0.06291 1.98640 A36 1.93885 0.00258 0.00000 0.06688 0.06136 2.00021 A37 1.87178 0.00184 0.00000 0.07382 0.06535 1.93713 D1 3.01891 0.00013 0.00000 0.01997 0.01996 3.03887 D2 0.93511 0.00026 0.00000 0.01981 0.01980 0.95491 D3 -1.11459 0.00008 0.00000 0.02031 0.02031 -1.09428 D4 -1.25192 0.00031 0.00000 0.02813 0.02814 -1.22378 D5 2.94746 0.00043 0.00000 0.02797 0.02797 2.97544 D6 0.89777 0.00025 0.00000 0.02847 0.02848 0.92625 D7 -3.11422 0.00011 0.00000 -0.00119 -0.00119 -3.11541 D8 -0.96871 0.00015 0.00000 0.00059 0.00059 -0.96812 D9 1.03759 0.00018 0.00000 -0.00205 -0.00205 1.03553 D10 -1.04843 -0.00005 0.00000 0.00186 0.00186 -1.04657 D11 1.09708 -0.00001 0.00000 0.00364 0.00363 1.10071 D12 3.10338 0.00002 0.00000 0.00100 0.00099 3.10437 D13 0.97459 -0.00020 0.00000 -0.00497 -0.00497 0.96962 D14 3.12009 -0.00016 0.00000 -0.00319 -0.00319 3.11690 D15 -1.15680 -0.00013 0.00000 -0.00584 -0.00583 -1.16263 D16 -3.13886 0.00003 0.00000 0.00180 0.00180 -3.13706 D17 -1.01782 0.00001 0.00000 0.00437 0.00437 -1.01345 D18 1.02350 -0.00004 0.00000 0.00095 0.00095 1.02445 D19 1.02126 0.00006 0.00000 0.00137 0.00137 1.02263 D20 -3.14089 0.00004 0.00000 0.00394 0.00394 -3.13695 D21 -1.09956 -0.00001 0.00000 0.00052 0.00052 -1.09904 D22 -1.01358 0.00002 0.00000 0.00196 0.00197 -1.01161 D23 1.10747 -0.00001 0.00000 0.00453 0.00453 1.11200 D24 -3.13440 -0.00005 0.00000 0.00112 0.00111 -3.13328 D25 3.13771 0.00000 0.00000 -0.00353 -0.00353 3.13418 D26 1.00709 0.00021 0.00000 0.00024 0.00025 1.00734 D27 -0.99280 -0.00019 0.00000 -0.00979 -0.00980 -1.00260 D28 0.99607 -0.00001 0.00000 -0.00540 -0.00540 0.99067 D29 -1.13455 0.00020 0.00000 -0.00163 -0.00162 -1.13616 D30 -3.13444 -0.00020 0.00000 -0.01165 -0.01166 3.13708 D31 -1.00671 -0.00007 0.00000 -0.00129 -0.00129 -1.00799 D32 -3.13732 0.00014 0.00000 0.00248 0.00249 -3.13483 D33 1.14597 -0.00026 0.00000 -0.00754 -0.00755 1.13842 D34 2.95487 -0.00028 0.00000 0.02101 0.02102 2.97589 D35 -1.22510 0.00003 0.00000 0.02005 0.02005 -1.20505 D36 0.84253 -0.00034 0.00000 0.01893 0.01892 0.86145 D37 -3.02864 0.00029 0.00000 -0.01001 -0.01005 -3.03869 D38 0.12662 -0.00020 0.00000 -0.02064 -0.02060 0.10602 D39 -0.16286 -0.00066 0.00000 -0.05768 -0.05771 -0.22056 D40 -2.43284 0.00090 0.00000 -0.04871 -0.04873 -2.48158 D41 2.96730 -0.00028 0.00000 -0.04894 -0.04892 2.91838 D42 0.69731 0.00127 0.00000 -0.03997 -0.03994 0.65737 D43 -2.33700 -0.00348 0.00000 -0.10932 -0.11224 -2.44924 D44 -0.26494 0.00251 0.00000 0.06862 0.07154 -0.19340 D45 0.81731 -0.00393 0.00000 -0.11911 -0.12203 0.69528 D46 2.88936 0.00206 0.00000 0.05883 0.06176 2.95112 Item Value Threshold Converged? Maximum Force 0.005538 0.002500 NO RMS Force 0.001246 0.001667 YES Maximum Displacement 0.154664 0.010000 NO RMS Displacement 0.030636 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464604 0.000000 3 C 2.467257 1.530847 0.000000 4 C 3.840185 2.554953 1.529539 0.000000 5 C 5.025303 3.926678 2.558143 1.530686 0.000000 6 N 6.260621 5.008660 3.831462 2.453843 1.459430 7 C 7.363892 6.186425 4.902210 3.646536 2.360613 8 N 8.562668 7.300002 6.130027 4.752206 3.656769 9 N 7.756181 6.763860 5.324813 4.366416 2.863235 10 H 1.019064 2.047872 3.352774 4.589704 5.888775 11 H 1.019921 2.047043 2.751885 4.160179 5.219984 12 H 2.081245 1.098500 2.157416 2.795186 4.220586 13 H 2.162844 1.106986 2.160517 2.760305 4.194154 14 H 2.661643 2.144828 1.098174 2.175005 2.811155 15 H 2.704127 2.156639 1.102103 2.164444 2.791429 16 H 4.158526 2.798227 2.171411 1.098880 2.146081 17 H 4.144945 2.801628 2.170204 1.098841 2.145626 18 H 5.138205 4.202028 2.775923 2.155167 1.104866 19 H 5.127891 4.205857 2.776231 2.157968 1.106771 20 H 8.517629 7.171773 6.156575 4.680554 3.855659 21 H 9.363929 8.135673 6.909190 5.581384 4.381034 22 H 8.531324 7.555608 6.127540 5.176004 3.712922 23 H 7.087750 6.228774 4.731221 4.022953 2.512445 6 7 8 9 10 6 N 0.000000 7 C 1.280785 0.000000 8 N 2.317872 1.399258 0.000000 9 N 2.420397 1.409490 2.330772 0.000000 10 H 7.041309 8.191949 9.332706 8.668909 0.000000 11 H 6.500175 7.571680 8.812616 7.885463 1.625684 12 H 5.141562 6.324039 7.334005 7.002171 2.334901 13 H 5.096766 6.334908 7.358505 7.046461 2.478573 14 H 4.155883 5.067539 6.338587 5.294700 3.575803 15 H 4.132278 5.106145 6.398108 5.363932 3.658620 16 H 2.658330 3.912171 4.863533 4.801139 4.800902 17 H 2.665622 3.833859 4.758150 4.697930 4.754865 18 H 2.122837 2.758625 4.090969 2.936446 6.060922 19 H 2.134741 2.647005 3.965778 2.762896 6.025231 20 H 2.399925 1.990779 1.012242 3.198153 9.214799 21 H 3.128881 2.053335 1.011018 2.506185 10.166393 22 H 3.186030 2.045366 2.491763 1.018598 9.436555 23 H 2.632395 2.053108 3.234479 1.017218 8.037252 11 12 13 14 15 11 H 0.000000 12 H 2.930651 0.000000 13 H 2.420811 1.763355 0.000000 14 H 3.078947 2.485607 3.058611 0.000000 15 H 2.565599 3.062979 2.522875 1.757293 0.000000 16 H 4.352410 3.137830 2.547454 3.085392 2.528833 17 H 4.685373 2.592790 3.090678 2.536255 3.078467 18 H 5.115896 4.741040 4.382637 3.121349 2.553120 19 H 5.404491 4.398643 4.723412 2.575933 3.102560 20 H 8.789923 7.157836 7.107151 6.498968 6.481526 21 H 9.544283 8.241492 8.168444 7.119665 7.063517 22 H 8.718477 7.705520 7.902446 5.980327 6.241522 23 H 7.187475 6.532563 6.615991 4.585532 4.704506 16 17 18 19 20 16 H 0.000000 17 H 1.755416 0.000000 18 H 2.496169 3.055077 0.000000 19 H 3.058072 2.499130 1.768471 0.000000 20 H 4.608568 4.607436 4.355384 4.356383 0.000000 21 H 5.646621 5.690468 4.621799 4.676766 1.684342 22 H 5.678947 5.365088 3.900903 3.423743 3.479255 23 H 4.603980 4.458586 2.462168 2.174740 4.015536 21 22 23 21 H 0.000000 22 H 2.517019 0.000000 23 H 3.509634 1.677665 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.607039 0.366678 -0.099345 2 6 0 -3.425376 -0.498277 -0.075041 3 6 0 -2.142912 0.332229 0.020031 4 6 0 -0.872002 -0.518780 0.012367 5 6 0 0.413386 0.306164 0.113583 6 7 0 1.579310 -0.571645 0.110456 7 6 0 2.744315 -0.050385 0.003406 8 7 0 3.864522 -0.878799 -0.126164 9 7 0 3.090194 1.316002 -0.000631 10 1 0 -5.442107 -0.194711 -0.260571 11 1 0 -4.735713 0.797615 0.816065 12 1 0 -3.413379 -1.074559 -1.010165 13 1 0 -3.433199 -1.241687 0.745140 14 1 0 -2.134965 1.047932 -0.812851 15 1 0 -2.176949 0.937437 0.940463 16 1 0 -0.887701 -1.235966 0.844794 17 1 0 -0.823108 -1.120710 -0.905642 18 1 0 0.374125 0.909047 1.038635 19 1 0 0.439382 1.028473 -0.724592 20 1 0 3.618455 -1.836966 0.088317 21 1 0 4.698509 -0.572599 0.356398 22 1 0 3.822242 1.552951 -0.668092 23 1 0 2.301037 1.952385 -0.084185 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4235440 0.4499626 0.4264608 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.1564211029 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.954620570 A.U. after 11 cycles Convg = 0.9280D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007085301 RMS 0.001236901 Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.77D-01 RLast= 2.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00245 0.00704 0.01547 Eigenvalues --- 0.01678 0.02456 0.03249 0.03331 0.03345 Eigenvalues --- 0.03424 0.04186 0.04359 0.04432 0.04648 Eigenvalues --- 0.04702 0.04995 0.05061 0.05604 0.06326 Eigenvalues --- 0.08408 0.08453 0.09233 0.11526 0.12253 Eigenvalues --- 0.12381 0.12764 0.13949 0.15983 0.16022 Eigenvalues --- 0.16076 0.16465 0.16779 0.18693 0.21886 Eigenvalues --- 0.21919 0.21996 0.22148 0.24893 0.26256 Eigenvalues --- 0.27558 0.28034 0.28544 0.29030 0.34334 Eigenvalues --- 0.34348 0.34365 0.34380 0.34391 0.34497 Eigenvalues --- 0.34621 0.34662 0.38027 0.43950 0.44062 Eigenvalues --- 0.50060 0.57579 0.61081 0.61420 0.64148 Eigenvalues --- 0.65122 0.72568 1.178681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.375 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00826516 RMS(Int)= 0.00006249 Iteration 2 RMS(Cart)= 0.00007307 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76770 0.00231 0.00000 0.00257 0.00257 2.77027 R2 1.92575 -0.00013 0.00000 -0.00013 -0.00013 1.92563 R3 1.92737 -0.00020 0.00000 -0.00011 -0.00011 1.92726 R4 2.89288 -0.00026 0.00000 -0.00028 -0.00028 2.89260 R5 2.07586 -0.00043 0.00000 -0.00048 -0.00048 2.07539 R6 2.09190 -0.00022 0.00000 -0.00033 -0.00033 2.09157 R7 2.89041 0.00097 0.00000 0.00155 0.00155 2.89196 R8 2.07525 -0.00003 0.00000 -0.00004 -0.00004 2.07521 R9 2.08267 -0.00025 0.00000 -0.00030 -0.00030 2.08238 R10 2.89258 0.00023 0.00000 0.00030 0.00030 2.89287 R11 2.07658 -0.00045 0.00000 -0.00058 -0.00058 2.07600 R12 2.07651 -0.00022 0.00000 -0.00034 -0.00034 2.07617 R13 2.75792 -0.00302 0.00000 -0.00288 -0.00288 2.75505 R14 2.08789 -0.00026 0.00000 -0.00056 -0.00056 2.08734 R15 2.09149 0.00016 0.00000 0.00028 0.00028 2.09177 R16 2.42033 -0.00210 0.00000 -0.00063 -0.00063 2.41971 R17 2.64421 -0.00255 0.00000 -0.00078 -0.00078 2.64344 R18 2.66355 -0.00709 0.00000 -0.00345 -0.00345 2.66010 R19 1.91286 0.00090 0.00000 0.00188 0.00188 1.91474 R20 1.91055 0.00211 0.00000 0.00306 0.00306 1.91361 R21 1.92487 -0.00352 0.00000 -0.00243 -0.00243 1.92244 R22 1.92226 -0.00435 0.00000 -0.00336 -0.00336 1.91890 A1 1.91604 0.00005 0.00000 0.00018 0.00018 1.91622 A2 1.91391 -0.00052 0.00000 -0.00142 -0.00142 1.91249 A3 1.84562 0.00020 0.00000 0.00079 0.00079 1.84641 A4 1.93536 -0.00024 0.00000 -0.00076 -0.00076 1.93461 A5 1.88021 -0.00015 0.00000 -0.00070 -0.00070 1.87951 A6 1.98581 0.00031 0.00000 0.00093 0.00093 1.98673 A7 1.90533 0.00007 0.00000 -0.00027 -0.00027 1.90506 A8 1.90100 -0.00007 0.00000 -0.00002 -0.00002 1.90098 A9 1.85302 0.00008 0.00000 0.00084 0.00084 1.85386 A10 1.97571 0.00014 0.00000 0.00007 0.00007 1.97578 A11 1.88865 -0.00003 0.00000 -0.00003 -0.00003 1.88862 A12 1.90066 -0.00002 0.00000 0.00005 0.00005 1.90071 A13 1.93135 -0.00009 0.00000 -0.00036 -0.00036 1.93099 A14 1.91280 -0.00015 0.00000 -0.00078 -0.00078 1.91203 A15 1.85016 0.00015 0.00000 0.00112 0.00112 1.85128 A16 1.97966 -0.00038 0.00000 -0.00092 -0.00092 1.97874 A17 1.92565 0.00022 0.00000 0.00019 0.00019 1.92584 A18 1.92403 -0.00014 0.00000 -0.00066 -0.00066 1.92337 A19 1.88983 -0.00004 0.00000 -0.00026 -0.00026 1.88956 A20 1.88925 0.00034 0.00000 0.00077 0.00077 1.89002 A21 1.85041 0.00005 0.00000 0.00104 0.00104 1.85145 A22 1.92470 0.00012 0.00000 0.00003 0.00003 1.92473 A23 1.89610 0.00032 0.00000 0.00121 0.00121 1.89732 A24 1.89797 -0.00035 0.00000 -0.00095 -0.00095 1.89702 A25 1.93733 -0.00026 0.00000 -0.00146 -0.00146 1.93588 A26 1.95212 0.00016 0.00000 0.00047 0.00047 1.95259 A27 1.85333 0.00002 0.00000 0.00074 0.00074 1.85407 A28 2.07380 -0.00011 0.00000 0.00278 0.00278 2.07658 A29 2.08862 0.00139 0.00000 0.00452 0.00452 2.09314 A30 2.23698 -0.00184 0.00000 -0.00311 -0.00311 2.23387 A31 1.95758 0.00045 0.00000 -0.00142 -0.00142 1.95617 A32 1.92429 0.00255 0.00000 0.01343 0.01344 1.93773 A33 2.02293 -0.00446 0.00000 -0.01027 -0.01026 2.01267 A34 1.96717 0.00025 0.00000 0.00649 0.00650 1.97367 A35 1.98640 -0.00009 0.00000 -0.00584 -0.00590 1.98050 A36 2.00021 -0.00210 0.00000 -0.01123 -0.01129 1.98892 A37 1.93713 0.00113 0.00000 0.00099 0.00090 1.93803 D1 3.03887 0.00016 0.00000 0.01367 0.01367 3.05255 D2 0.95491 0.00031 0.00000 0.01487 0.01487 0.96978 D3 -1.09428 0.00012 0.00000 0.01375 0.01375 -1.08053 D4 -1.22378 0.00013 0.00000 0.01391 0.01391 -1.20987 D5 2.97544 0.00028 0.00000 0.01511 0.01511 2.99055 D6 0.92625 0.00009 0.00000 0.01399 0.01399 0.94024 D7 -3.11541 0.00013 0.00000 -0.00100 -0.00100 -3.11640 D8 -0.96812 0.00009 0.00000 -0.00143 -0.00143 -0.96955 D9 1.03553 0.00024 0.00000 -0.00009 -0.00009 1.03544 D10 -1.04657 -0.00016 0.00000 -0.00248 -0.00248 -1.04906 D11 1.10071 -0.00020 0.00000 -0.00291 -0.00291 1.09780 D12 3.10437 -0.00005 0.00000 -0.00158 -0.00158 3.10279 D13 0.96962 -0.00005 0.00000 -0.00164 -0.00164 0.96798 D14 3.11690 -0.00010 0.00000 -0.00207 -0.00207 3.11484 D15 -1.16263 0.00005 0.00000 -0.00073 -0.00073 -1.16336 D16 -3.13706 0.00009 0.00000 0.00206 0.00207 -3.13500 D17 -1.01345 -0.00008 0.00000 0.00122 0.00122 -1.01224 D18 1.02445 0.00002 0.00000 0.00220 0.00220 1.02666 D19 1.02263 0.00009 0.00000 0.00232 0.00232 1.02495 D20 -3.13695 -0.00008 0.00000 0.00147 0.00147 -3.13548 D21 -1.09904 0.00003 0.00000 0.00246 0.00246 -1.09658 D22 -1.01161 0.00005 0.00000 0.00162 0.00162 -1.00999 D23 1.11200 -0.00012 0.00000 0.00077 0.00077 1.11277 D24 -3.13328 -0.00001 0.00000 0.00176 0.00176 -3.13152 D25 3.13418 0.00003 0.00000 -0.00475 -0.00475 3.12943 D26 1.00734 0.00007 0.00000 -0.00375 -0.00375 1.00359 D27 -1.00260 0.00006 0.00000 -0.00477 -0.00477 -1.00737 D28 0.99067 0.00004 0.00000 -0.00418 -0.00418 0.98649 D29 -1.13616 0.00009 0.00000 -0.00318 -0.00318 -1.13934 D30 3.13708 0.00008 0.00000 -0.00420 -0.00420 3.13288 D31 -1.00799 -0.00017 0.00000 -0.00566 -0.00566 -1.01365 D32 -3.13483 -0.00012 0.00000 -0.00466 -0.00466 -3.13949 D33 1.13842 -0.00013 0.00000 -0.00568 -0.00568 1.13274 D34 2.97589 -0.00037 0.00000 -0.01307 -0.01307 2.96282 D35 -1.20505 -0.00006 0.00000 -0.01248 -0.01248 -1.21753 D36 0.86145 -0.00011 0.00000 -0.01220 -0.01220 0.84925 D37 -3.03869 0.00056 0.00000 0.00481 0.00480 -3.03388 D38 0.10602 0.00036 0.00000 0.00671 0.00671 0.11273 D39 -0.22056 0.00025 0.00000 0.02167 0.02167 -0.19890 D40 -2.48158 0.00142 0.00000 0.00894 0.00894 -2.47263 D41 2.91838 0.00041 0.00000 0.02005 0.02004 2.93843 D42 0.65737 0.00158 0.00000 0.00732 0.00732 0.66469 D43 -2.44924 -0.00033 0.00000 -0.00182 -0.00185 -2.45109 D44 -0.19340 -0.00077 0.00000 -0.01654 -0.01651 -0.20990 D45 0.69528 -0.00052 0.00000 -0.00004 -0.00008 0.69520 D46 2.95112 -0.00096 0.00000 -0.01477 -0.01473 2.93638 Item Value Threshold Converged? Maximum Force 0.007085 0.002500 NO RMS Force 0.001237 0.001667 YES Maximum Displacement 0.029486 0.010000 NO RMS Displacement 0.008266 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465962 0.000000 3 C 2.467596 1.530697 0.000000 4 C 3.841724 2.555576 1.530361 0.000000 5 C 5.025703 3.926790 2.558185 1.530843 0.000000 6 N 6.260492 5.008190 3.830450 2.452765 1.457908 7 C 7.364087 6.185841 4.902007 3.645337 2.360923 8 N 8.563568 7.300152 6.130322 4.751740 3.657636 9 N 7.754385 6.761372 5.322899 4.363335 2.861242 10 H 1.018997 2.049146 3.353676 4.591992 5.890248 11 H 1.019864 2.047221 2.744544 4.155474 5.211135 12 H 2.081712 1.098247 2.156901 2.796445 4.221839 13 H 2.164544 1.106813 2.160242 2.759961 4.193254 14 H 2.662092 2.144657 1.098153 2.175456 2.811695 15 H 2.703959 2.156432 1.101946 2.164479 2.789797 16 H 4.159766 2.798456 2.172039 1.098572 2.145797 17 H 4.146956 2.802665 2.170312 1.098662 2.146202 18 H 5.136449 4.201036 2.774896 2.155987 1.104571 19 H 5.129616 4.206643 2.777231 2.157506 1.106917 20 H 8.530849 7.183799 6.169447 4.692340 3.869482 21 H 9.359825 8.131887 6.904304 5.576993 4.375552 22 H 8.525690 7.548179 6.121799 5.167732 3.707928 23 H 7.078005 6.216875 4.720668 4.009118 2.499967 6 7 8 9 10 6 N 0.000000 7 C 1.280454 0.000000 8 N 2.320260 1.398846 0.000000 9 N 2.416617 1.407662 2.327802 0.000000 10 H 7.042585 8.193356 9.335110 8.668241 0.000000 11 H 6.491074 7.563617 8.805872 7.875174 1.626071 12 H 5.143993 6.323768 7.334933 6.998034 2.340754 13 H 5.094334 6.333639 7.357907 7.044709 2.475811 14 H 4.156161 5.067049 6.338434 5.291048 3.579873 15 H 4.128225 5.105898 6.397997 5.364235 3.655924 16 H 2.655376 3.911531 4.863552 4.800619 4.800416 17 H 2.668067 3.831327 4.757001 4.690909 4.760327 18 H 2.120248 2.762883 4.095061 2.941554 6.058416 19 H 2.133851 2.644509 3.963497 2.756107 6.029679 20 H 2.415354 2.000095 1.013237 3.203690 9.228602 21 H 3.125307 2.047853 1.012638 2.496836 10.163916 22 H 3.179067 2.038945 2.482521 1.017312 9.432345 23 H 2.617274 2.042895 3.224818 1.015437 8.028057 11 12 13 14 15 11 H 0.000000 12 H 2.931145 0.000000 13 H 2.426064 1.763572 0.000000 14 H 3.069735 2.483948 3.058284 0.000000 15 H 2.556358 3.062377 2.522888 1.757894 0.000000 16 H 4.350083 3.138993 2.546923 3.085625 2.529122 17 H 4.682204 2.594858 3.091043 2.535117 3.078032 18 H 5.104354 4.741008 4.381681 3.120234 2.550375 19 H 5.396079 4.399216 4.723174 2.577515 3.103267 20 H 8.798223 7.168756 7.119235 6.509777 6.495749 21 H 9.531378 8.239647 8.164595 7.113933 7.056971 22 H 8.705064 7.695098 7.895398 5.973305 6.239647 23 H 7.171188 6.515950 6.606131 4.571905 4.700857 16 17 18 19 20 16 H 0.000000 17 H 1.755714 0.000000 18 H 2.498068 3.055817 0.000000 19 H 3.057402 2.496843 1.768845 0.000000 20 H 4.622237 4.615686 4.374778 4.364095 0.000000 21 H 5.643635 5.687190 4.617901 4.668135 1.690156 22 H 5.672831 5.351022 3.904477 3.414658 3.472569 23 H 4.595091 4.437023 2.464803 2.153796 4.014531 21 22 23 21 H 0.000000 22 H 2.506186 0.000000 23 H 3.497626 1.675655 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.607412 0.366711 -0.099138 2 6 0 -3.424832 -0.499403 -0.079255 3 6 0 -2.142983 0.331202 0.020694 4 6 0 -0.870900 -0.519503 0.010166 5 6 0 0.413188 0.306758 0.119206 6 7 0 1.578935 -0.568760 0.119434 7 6 0 2.744122 -0.050393 0.004557 8 7 0 3.865429 -0.876214 -0.127591 9 7 0 3.088242 1.314533 -0.004012 10 1 0 -5.443980 -0.195019 -0.250690 11 1 0 -4.727435 0.802240 0.815210 12 1 0 -3.412693 -1.069165 -1.018069 13 1 0 -3.432139 -1.247583 0.736347 14 1 0 -2.134518 1.050413 -0.809126 15 1 0 -2.177602 0.931383 0.944204 16 1 0 -0.887263 -1.241231 0.838237 17 1 0 -0.820424 -1.115103 -0.911665 18 1 0 0.370647 0.907041 1.045450 19 1 0 0.441298 1.030740 -0.717649 20 1 0 3.630820 -1.842023 0.069440 21 1 0 4.694908 -0.561584 0.360679 22 1 0 3.816818 1.544550 -0.675719 23 1 0 2.293642 1.939485 -0.099716 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4347214 0.4500192 0.4266127 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.2665046112 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.954842472 A.U. after 10 cycles Convg = 0.9909D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004821989 RMS 0.000814145 Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 6.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00246 0.00591 0.01379 Eigenvalues --- 0.01850 0.02442 0.03245 0.03337 0.03348 Eigenvalues --- 0.03430 0.03956 0.04364 0.04422 0.04630 Eigenvalues --- 0.04704 0.04777 0.05028 0.05529 0.06321 Eigenvalues --- 0.08400 0.08430 0.09224 0.11530 0.12252 Eigenvalues --- 0.12360 0.12756 0.13932 0.15496 0.15988 Eigenvalues --- 0.16061 0.16283 0.16791 0.17254 0.21884 Eigenvalues --- 0.21926 0.21989 0.22149 0.24479 0.26295 Eigenvalues --- 0.27320 0.27754 0.28261 0.28563 0.34317 Eigenvalues --- 0.34338 0.34362 0.34367 0.34387 0.34513 Eigenvalues --- 0.34624 0.34668 0.37381 0.43950 0.44061 Eigenvalues --- 0.49430 0.53837 0.61100 0.61416 0.62402 Eigenvalues --- 0.65161 0.71951 0.922461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.731 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.06900 -1.06900 Cosine: 0.977 > 0.970 Length: 1.024 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01939631 RMS(Int)= 0.00022296 Iteration 2 RMS(Cart)= 0.00034956 RMS(Int)= 0.00005255 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77027 0.00148 0.00274 -0.00130 0.00145 2.77171 R2 1.92563 -0.00007 -0.00013 -0.00018 -0.00031 1.92531 R3 1.92726 -0.00012 -0.00011 -0.00007 -0.00019 1.92708 R4 2.89260 -0.00021 -0.00030 0.00005 -0.00025 2.89234 R5 2.07539 -0.00027 -0.00051 0.00013 -0.00038 2.07501 R6 2.09157 -0.00016 -0.00035 0.00048 0.00013 2.09171 R7 2.89196 0.00063 0.00166 0.00014 0.00180 2.89376 R8 2.07521 -0.00003 -0.00004 0.00009 0.00005 2.07526 R9 2.08238 -0.00017 -0.00032 0.00011 -0.00021 2.08217 R10 2.89287 0.00020 0.00032 -0.00014 0.00018 2.89305 R11 2.07600 -0.00030 -0.00062 -0.00024 -0.00086 2.07514 R12 2.07617 -0.00014 -0.00036 -0.00009 -0.00045 2.07572 R13 2.75505 -0.00224 -0.00307 0.00109 -0.00199 2.75306 R14 2.08734 -0.00010 -0.00060 -0.00053 -0.00113 2.08621 R15 2.09177 0.00022 0.00030 -0.00019 0.00011 2.09188 R16 2.41971 -0.00162 -0.00067 -0.00024 -0.00091 2.41880 R17 2.64344 -0.00251 -0.00083 -0.00267 -0.00350 2.63993 R18 2.66010 -0.00482 -0.00369 0.00047 -0.00322 2.65687 R19 1.91474 -0.00030 0.00201 0.00127 0.00328 1.91802 R20 1.91361 0.00069 0.00327 0.00175 0.00502 1.91863 R21 1.92244 -0.00225 -0.00260 -0.00127 -0.00387 1.91857 R22 1.91890 -0.00260 -0.00360 -0.00159 -0.00519 1.91371 A1 1.91622 -0.00004 0.00019 0.00084 0.00103 1.91725 A2 1.91249 -0.00041 -0.00152 -0.00103 -0.00255 1.90994 A3 1.84641 0.00014 0.00084 0.00051 0.00135 1.84776 A4 1.93461 -0.00023 -0.00081 -0.00074 -0.00155 1.93306 A5 1.87951 -0.00013 -0.00075 -0.00023 -0.00098 1.87853 A6 1.98673 0.00020 0.00099 0.00135 0.00234 1.98907 A7 1.90506 0.00009 -0.00028 -0.00055 -0.00084 1.90422 A8 1.90098 0.00002 -0.00002 -0.00009 -0.00011 1.90087 A9 1.85386 0.00006 0.00090 0.00023 0.00113 1.85499 A10 1.97578 0.00007 0.00008 -0.00018 -0.00010 1.97568 A11 1.88862 0.00001 -0.00003 0.00025 0.00022 1.88884 A12 1.90071 0.00000 0.00006 0.00017 0.00023 1.90094 A13 1.93099 -0.00008 -0.00038 -0.00016 -0.00054 1.93045 A14 1.91203 -0.00010 -0.00083 -0.00049 -0.00132 1.91071 A15 1.85128 0.00010 0.00120 0.00045 0.00165 1.85294 A16 1.97874 -0.00026 -0.00099 0.00033 -0.00066 1.97808 A17 1.92584 0.00016 0.00020 0.00011 0.00031 1.92616 A18 1.92337 -0.00011 -0.00071 -0.00040 -0.00111 1.92226 A19 1.88956 -0.00005 -0.00028 -0.00067 -0.00095 1.88862 A20 1.89002 0.00023 0.00082 0.00023 0.00104 1.89106 A21 1.85145 0.00004 0.00111 0.00041 0.00152 1.85297 A22 1.92473 0.00012 0.00003 -0.00086 -0.00082 1.92391 A23 1.89732 0.00014 0.00130 0.00098 0.00228 1.89959 A24 1.89702 -0.00033 -0.00102 -0.00002 -0.00103 1.89599 A25 1.93588 -0.00011 -0.00156 -0.00136 -0.00292 1.93296 A26 1.95259 0.00020 0.00050 0.00087 0.00137 1.95397 A27 1.85407 -0.00002 0.00079 0.00048 0.00127 1.85534 A28 2.07658 -0.00027 0.00297 0.00108 0.00405 2.08063 A29 2.09314 0.00047 0.00483 0.00107 0.00590 2.09905 A30 2.23387 -0.00102 -0.00332 -0.00152 -0.00484 2.22903 A31 1.95617 0.00055 -0.00151 0.00044 -0.00107 1.95509 A32 1.93773 0.00080 0.01436 -0.01205 0.00211 1.93984 A33 2.01267 -0.00250 -0.01097 -0.01514 -0.02632 1.98635 A34 1.97367 -0.00018 0.00695 -0.01771 -0.01109 1.96258 A35 1.98050 0.00031 -0.00631 0.00056 -0.00584 1.97466 A36 1.98892 -0.00069 -0.01207 0.00401 -0.00815 1.98077 A37 1.93803 0.00036 0.00096 0.00355 0.00436 1.94239 D1 3.05255 0.00015 0.01462 0.02884 0.04346 3.09600 D2 0.96978 0.00025 0.01590 0.03007 0.04597 1.01575 D3 -1.08053 0.00015 0.01470 0.02914 0.04384 -1.03669 D4 -1.20987 0.00007 0.01487 0.02934 0.04421 -1.16565 D5 2.99055 0.00017 0.01615 0.03058 0.04673 3.03728 D6 0.94024 0.00006 0.01495 0.02965 0.04460 0.98484 D7 -3.11640 0.00011 -0.00107 0.00413 0.00306 -3.11334 D8 -0.96955 0.00006 -0.00153 0.00399 0.00246 -0.96709 D9 1.03544 0.00018 -0.00010 0.00475 0.00465 1.04009 D10 -1.04906 -0.00013 -0.00266 0.00307 0.00041 -1.04864 D11 1.09780 -0.00017 -0.00311 0.00292 -0.00019 1.09761 D12 3.10279 -0.00005 -0.00169 0.00368 0.00200 3.10479 D13 0.96798 0.00000 -0.00175 0.00299 0.00124 0.96922 D14 3.11484 -0.00004 -0.00221 0.00285 0.00064 3.11547 D15 -1.16336 0.00008 -0.00078 0.00361 0.00282 -1.16054 D16 -3.13500 0.00006 0.00221 -0.00060 0.00161 -3.13339 D17 -1.01224 -0.00007 0.00130 -0.00115 0.00015 -1.01208 D18 1.02666 0.00002 0.00236 -0.00082 0.00153 1.02819 D19 1.02495 0.00005 0.00248 -0.00068 0.00180 1.02674 D20 -3.13548 -0.00007 0.00157 -0.00123 0.00034 -3.13514 D21 -1.09658 0.00001 0.00263 -0.00091 0.00172 -1.09487 D22 -1.00999 0.00004 0.00173 -0.00085 0.00089 -1.00910 D23 1.11277 -0.00009 0.00083 -0.00140 -0.00057 1.11220 D24 -3.13152 -0.00001 0.00188 -0.00108 0.00081 -3.13071 D25 3.12943 0.00003 -0.00508 0.00180 -0.00328 3.12615 D26 1.00359 0.00000 -0.00401 0.00339 -0.00061 1.00298 D27 -1.00737 0.00013 -0.00510 0.00232 -0.00278 -1.01014 D28 0.98649 0.00003 -0.00447 0.00192 -0.00255 0.98394 D29 -1.13934 0.00001 -0.00340 0.00351 0.00011 -1.13923 D30 3.13288 0.00013 -0.00449 0.00244 -0.00205 3.13083 D31 -1.01365 -0.00011 -0.00605 0.00167 -0.00438 -1.01803 D32 -3.13949 -0.00014 -0.00498 0.00326 -0.00172 -3.14120 D33 1.13274 -0.00001 -0.00607 0.00219 -0.00388 1.12886 D34 2.96282 -0.00029 -0.01397 -0.02501 -0.03898 2.92384 D35 -1.21753 -0.00010 -0.01334 -0.02524 -0.03858 -1.25610 D36 0.84925 -0.00008 -0.01304 -0.02498 -0.03802 0.81123 D37 -3.03388 0.00040 0.00514 0.00603 0.01116 -3.02272 D38 0.11273 0.00023 0.00717 0.00603 0.01320 0.12593 D39 -0.19890 -0.00023 0.02316 -0.00630 0.01699 -0.18191 D40 -2.47263 0.00154 0.00956 0.04410 0.05355 -2.41908 D41 2.93843 -0.00008 0.02143 -0.00630 0.01523 2.95366 D42 0.66469 0.00169 0.00783 0.04410 0.05180 0.71649 D43 -2.45109 -0.00052 -0.00197 -0.01296 -0.01498 -2.46607 D44 -0.20990 -0.00035 -0.01764 -0.00378 -0.02136 -0.23127 D45 0.69520 -0.00068 -0.00008 -0.01296 -0.01310 0.68210 D46 2.93638 -0.00051 -0.01575 -0.00378 -0.01948 2.91690 Item Value Threshold Converged? Maximum Force 0.004822 0.002500 NO RMS Force 0.000814 0.001667 YES Maximum Displacement 0.060116 0.010000 NO RMS Displacement 0.019415 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466726 0.000000 3 C 2.466790 1.530563 0.000000 4 C 3.842249 2.556176 1.531312 0.000000 5 C 5.025198 3.926997 2.558503 1.530937 0.000000 6 N 6.259169 5.007283 3.829593 2.451287 1.456857 7 C 7.361513 6.182752 4.901136 3.641778 2.362389 8 N 8.558221 7.294390 6.127296 4.746663 3.658287 9 N 7.749608 6.756126 5.320018 4.357227 2.859390 10 H 1.018832 2.050405 3.354618 4.594710 5.892212 11 H 1.019766 2.046069 2.720880 4.139974 5.186079 12 H 2.081500 1.098045 2.156018 2.795828 4.221514 13 H 2.166878 1.106884 2.160095 2.760799 4.193259 14 H 2.659867 2.144720 1.098178 2.175921 2.812223 15 H 2.704934 2.156402 1.101835 2.164264 2.788387 16 H 4.161617 2.799147 2.172762 1.098115 2.144839 17 H 4.146212 2.802927 2.170162 1.098422 2.146884 18 H 5.137436 4.202240 2.776421 2.157317 1.103975 19 H 5.128471 4.206816 2.777547 2.156862 1.106975 20 H 8.529628 7.181826 6.170135 4.691117 3.873522 21 H 9.338881 8.110824 6.884163 5.555169 4.355503 22 H 8.515430 7.536050 6.115290 5.156034 3.706369 23 H 7.067641 6.204695 4.711723 3.994726 2.490622 6 7 8 9 10 6 N 0.000000 7 C 1.279973 0.000000 8 N 2.322158 1.396993 0.000000 9 N 2.411788 1.405956 2.324010 0.000000 10 H 7.043906 8.193280 9.332525 8.666044 0.000000 11 H 6.469416 7.542613 8.785487 7.850064 1.626693 12 H 5.143276 6.313763 7.321704 6.981471 2.357691 13 H 5.092859 6.334239 7.356344 7.046734 2.464236 14 H 4.156180 5.061552 6.330629 5.278369 3.589702 15 H 4.124772 5.111331 6.401297 5.374148 3.647917 16 H 2.651787 3.913358 4.864001 4.805111 4.796776 17 H 2.669468 3.818382 4.742600 4.669402 4.769821 18 H 2.116801 2.777405 4.106681 2.964121 6.055499 19 H 2.133937 2.636189 3.955544 2.734978 6.037021 20 H 2.420628 2.001175 1.014974 3.203806 9.229017 21 H 3.104496 2.031646 1.015295 2.486577 10.144796 22 H 3.173251 2.032077 2.468694 1.015264 9.426063 23 H 2.603569 2.034026 3.213971 1.012691 8.020134 11 12 13 14 15 11 H 0.000000 12 H 2.931758 0.000000 13 H 2.441257 1.764214 0.000000 14 H 3.035667 2.483139 3.058333 0.000000 15 H 2.530211 3.061717 2.521726 1.758919 0.000000 16 H 4.345021 3.138416 2.548136 3.085838 2.528610 17 H 4.668621 2.594030 3.092623 2.533825 3.077173 18 H 5.079168 4.741439 4.382445 3.121829 2.550479 19 H 5.364742 4.398497 4.723187 2.578083 3.103035 20 H 8.785395 7.160655 7.120277 6.507143 6.500737 21 H 9.491505 8.215161 8.145744 7.091909 7.039157 22 H 8.674995 7.669311 7.889407 5.958798 6.248410 23 H 7.140359 6.489486 6.602383 4.550913 4.710390 16 17 18 19 20 16 H 0.000000 17 H 1.756160 0.000000 18 H 2.498689 3.056884 0.000000 19 H 3.056076 2.495304 1.769258 0.000000 20 H 4.624657 4.607479 4.386345 4.361957 0.000000 21 H 5.624360 5.662549 4.603074 4.645105 1.687590 22 H 5.669604 5.320879 3.927748 3.398833 3.460755 23 H 4.593577 4.403109 2.491516 2.117642 4.007023 21 22 23 21 H 0.000000 22 H 2.503524 0.000000 23 H 3.482467 1.674203 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.605507 0.365021 -0.110000 2 6 0 -3.422233 -0.501488 -0.092316 3 6 0 -2.142869 0.329901 0.028703 4 6 0 -0.868275 -0.518669 0.012749 5 6 0 0.412898 0.308884 0.145116 6 7 0 1.579115 -0.564252 0.143187 7 6 0 2.743361 -0.051187 0.003086 8 7 0 3.862438 -0.874283 -0.144454 9 7 0 3.085435 1.312353 -0.018306 10 1 0 -5.445155 -0.198509 -0.234273 11 1 0 -4.706603 0.819733 0.797160 12 1 0 -3.402049 -1.056239 -1.039706 13 1 0 -3.433580 -1.261597 0.712231 14 1 0 -2.130211 1.061785 -0.789942 15 1 0 -2.183532 0.914206 0.961963 16 1 0 -0.888121 -1.253287 0.828714 17 1 0 -0.811169 -1.097793 -0.918855 18 1 0 0.364146 0.894323 1.079806 19 1 0 0.445520 1.044816 -0.681161 20 1 0 3.631640 -1.843865 0.047418 21 1 0 4.674834 -0.558766 0.376395 22 1 0 3.809295 1.531510 -0.695622 23 1 0 2.287326 1.927162 -0.121142 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4275548 0.4505484 0.4273015 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.5103690883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.955102645 A.U. after 11 cycles Convg = 0.7917D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002980490 RMS 0.000466915 Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00246 0.00499 0.01285 Eigenvalues --- 0.01862 0.02464 0.03216 0.03277 0.03348 Eigenvalues --- 0.03358 0.03444 0.04375 0.04423 0.04531 Eigenvalues --- 0.04707 0.04720 0.05038 0.05519 0.06186 Eigenvalues --- 0.08393 0.08415 0.09197 0.11518 0.12250 Eigenvalues --- 0.12355 0.12750 0.13916 0.15560 0.15985 Eigenvalues --- 0.16061 0.16133 0.16911 0.17574 0.21882 Eigenvalues --- 0.21923 0.21983 0.22150 0.24732 0.26622 Eigenvalues --- 0.27339 0.27704 0.28195 0.28598 0.34312 Eigenvalues --- 0.34339 0.34364 0.34367 0.34387 0.34499 Eigenvalues --- 0.34632 0.34683 0.37224 0.43952 0.44063 Eigenvalues --- 0.48693 0.54554 0.61110 0.61432 0.65033 Eigenvalues --- 0.70059 0.73384 0.878021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.933 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.38349 -0.38349 Cosine: 0.933 > 0.500 Length: 1.071 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01414519 RMS(Int)= 0.00010185 Iteration 2 RMS(Cart)= 0.00016888 RMS(Int)= 0.00004507 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004507 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77171 0.00094 0.00055 0.00065 0.00120 2.77292 R2 1.92531 0.00009 -0.00012 0.00026 0.00014 1.92546 R3 1.92708 0.00004 -0.00007 0.00028 0.00020 1.92728 R4 2.89234 -0.00020 -0.00010 -0.00040 -0.00050 2.89185 R5 2.07501 -0.00009 -0.00015 0.00011 -0.00004 2.07497 R6 2.09171 -0.00022 0.00005 -0.00021 -0.00015 2.09155 R7 2.89376 0.00024 0.00069 0.00008 0.00076 2.89453 R8 2.07526 -0.00006 0.00002 -0.00005 -0.00004 2.07522 R9 2.08217 -0.00008 -0.00008 0.00004 -0.00004 2.08213 R10 2.89305 0.00027 0.00007 0.00075 0.00082 2.89387 R11 2.07514 -0.00007 -0.00033 0.00008 -0.00025 2.07489 R12 2.07572 -0.00005 -0.00017 -0.00003 -0.00020 2.07551 R13 2.75306 -0.00173 -0.00076 -0.00168 -0.00245 2.75062 R14 2.08621 0.00013 -0.00043 0.00021 -0.00022 2.08599 R15 2.09188 0.00032 0.00004 0.00057 0.00062 2.09250 R16 2.41880 -0.00081 -0.00035 0.00001 -0.00034 2.41846 R17 2.63993 0.00050 -0.00134 -0.00022 -0.00156 2.63838 R18 2.65687 -0.00298 -0.00124 -0.00235 -0.00359 2.65328 R19 1.91802 -0.00141 0.00126 -0.00108 0.00018 1.91820 R20 1.91863 -0.00063 0.00193 -0.00075 0.00117 1.91980 R21 1.91857 -0.00042 -0.00148 -0.00036 -0.00184 1.91673 R22 1.91371 -0.00010 -0.00199 0.00027 -0.00172 1.91199 A1 1.91725 -0.00015 0.00039 -0.00056 -0.00017 1.91708 A2 1.90994 -0.00018 -0.00098 -0.00104 -0.00202 1.90792 A3 1.84776 0.00003 0.00052 -0.00106 -0.00054 1.84722 A4 1.93306 -0.00012 -0.00059 -0.00038 -0.00097 1.93208 A5 1.87853 -0.00006 -0.00038 -0.00003 -0.00041 1.87812 A6 1.98907 -0.00003 0.00090 -0.00050 0.00040 1.98947 A7 1.90422 0.00007 -0.00032 0.00000 -0.00032 1.90391 A8 1.90087 0.00012 -0.00004 0.00054 0.00050 1.90137 A9 1.85499 0.00004 0.00043 0.00040 0.00083 1.85582 A10 1.97568 0.00004 -0.00004 0.00027 0.00023 1.97592 A11 1.88884 0.00004 0.00008 0.00018 0.00026 1.88909 A12 1.90094 -0.00001 0.00009 0.00010 0.00019 1.90113 A13 1.93045 -0.00008 -0.00021 -0.00060 -0.00080 1.92965 A14 1.91071 -0.00003 -0.00050 -0.00012 -0.00062 1.91009 A15 1.85294 0.00004 0.00063 0.00017 0.00080 1.85374 A16 1.97808 -0.00020 -0.00025 -0.00034 -0.00059 1.97749 A17 1.92616 0.00006 0.00012 -0.00020 -0.00008 1.92608 A18 1.92226 -0.00001 -0.00043 -0.00005 -0.00047 1.92179 A19 1.88862 0.00004 -0.00036 0.00040 0.00004 1.88866 A20 1.89106 0.00011 0.00040 -0.00002 0.00038 1.89144 A21 1.85297 0.00001 0.00058 0.00025 0.00083 1.85380 A22 1.92391 0.00026 -0.00032 0.00106 0.00074 1.92465 A23 1.89959 -0.00010 0.00087 -0.00060 0.00027 1.89986 A24 1.89599 -0.00028 -0.00040 -0.00062 -0.00101 1.89498 A25 1.93296 -0.00001 -0.00112 -0.00059 -0.00171 1.93125 A26 1.95397 0.00018 0.00053 0.00212 0.00265 1.95661 A27 1.85534 -0.00007 0.00049 -0.00153 -0.00104 1.85430 A28 2.08063 -0.00037 0.00155 -0.00065 0.00090 2.08154 A29 2.09905 -0.00052 0.00226 -0.00228 -0.00002 2.09903 A30 2.22903 0.00018 -0.00186 0.00012 -0.00174 2.22729 A31 1.95509 0.00035 -0.00041 0.00217 0.00176 1.95686 A32 1.93984 -0.00078 0.00081 -0.00738 -0.00674 1.93310 A33 1.98635 0.00036 -0.01009 0.00277 -0.00749 1.97886 A34 1.96258 -0.00047 -0.00425 -0.00681 -0.01135 1.95123 A35 1.97466 0.00086 -0.00224 0.00789 0.00558 1.98024 A36 1.98077 0.00070 -0.00312 0.01011 0.00692 1.98769 A37 1.94239 -0.00047 0.00167 0.00412 0.00568 1.94808 D1 3.09600 0.00008 0.01666 0.01371 0.03038 3.12638 D2 1.01575 0.00010 0.01763 0.01394 0.03157 1.04732 D3 -1.03669 0.00012 0.01681 0.01376 0.03057 -1.00612 D4 -1.16565 -0.00008 0.01696 0.01152 0.02847 -1.13718 D5 3.03728 -0.00005 0.01792 0.01175 0.02967 3.06695 D6 0.98484 -0.00004 0.01710 0.01157 0.02867 1.01351 D7 -3.11334 0.00004 0.00117 0.00386 0.00503 -3.10831 D8 -0.96709 -0.00000 0.00094 0.00341 0.00435 -0.96274 D9 1.04009 0.00006 0.00178 0.00375 0.00553 1.04562 D10 -1.04864 -0.00006 0.00016 0.00360 0.00376 -1.04488 D11 1.09761 -0.00011 -0.00007 0.00315 0.00308 1.10069 D12 3.10479 -0.00005 0.00077 0.00349 0.00426 3.10904 D13 0.96922 0.00008 0.00047 0.00437 0.00484 0.97406 D14 3.11547 0.00004 0.00024 0.00392 0.00416 3.11963 D15 -1.16054 0.00010 0.00108 0.00426 0.00535 -1.15519 D16 -3.13339 0.00001 0.00062 -0.00212 -0.00150 -3.13489 D17 -1.01208 -0.00003 0.00006 -0.00198 -0.00192 -1.01400 D18 1.02819 0.00001 0.00059 -0.00182 -0.00123 1.02696 D19 1.02674 -0.00001 0.00069 -0.00210 -0.00141 1.02533 D20 -3.13514 -0.00005 0.00013 -0.00196 -0.00183 -3.13697 D21 -1.09487 -0.00001 0.00066 -0.00180 -0.00114 -1.09601 D22 -1.00910 0.00001 0.00034 -0.00189 -0.00155 -1.01065 D23 1.11220 -0.00003 -0.00022 -0.00175 -0.00196 1.11024 D24 -3.13071 0.00001 0.00031 -0.00158 -0.00127 -3.13199 D25 3.12615 -0.00001 -0.00126 -0.00073 -0.00199 3.12417 D26 1.00298 -0.00010 -0.00023 -0.00028 -0.00051 1.00247 D27 -1.01014 0.00019 -0.00107 0.00218 0.00112 -1.00903 D28 0.98394 0.00001 -0.00098 -0.00054 -0.00152 0.98242 D29 -1.13923 -0.00008 0.00004 -0.00009 -0.00005 -1.13928 D30 3.13083 0.00021 -0.00079 0.00237 0.00158 3.13241 D31 -1.01803 -0.00008 -0.00168 -0.00104 -0.00272 -1.02075 D32 -3.14120 -0.00017 -0.00066 -0.00059 -0.00124 3.14074 D33 1.12886 0.00012 -0.00149 0.00188 0.00039 1.12924 D34 2.92384 -0.00011 -0.01495 -0.01246 -0.02741 2.89642 D35 -1.25610 -0.00007 -0.01479 -0.01290 -0.02770 -1.28380 D36 0.81123 -0.00005 -0.01458 -0.01384 -0.02842 0.78281 D37 -3.02272 0.00011 0.00428 0.00080 0.00508 -3.01764 D38 0.12593 -0.00002 0.00506 -0.00046 0.00460 0.13053 D39 -0.18191 -0.00014 0.00651 0.00528 0.01190 -0.17001 D40 -2.41908 0.00088 0.02054 0.01873 0.03916 -2.37992 D41 2.95366 -0.00003 0.00584 0.00635 0.01230 2.96596 D42 0.71649 0.00099 0.01986 0.01981 0.03956 0.75605 D43 -2.46607 -0.00062 -0.00575 -0.02370 -0.02949 -2.49555 D44 -0.23127 0.00010 -0.00819 -0.00200 -0.01016 -0.24142 D45 0.68210 -0.00074 -0.00502 -0.02487 -0.02993 0.65217 D46 2.91690 -0.00002 -0.00747 -0.00317 -0.01060 2.90630 Item Value Threshold Converged? Maximum Force 0.002980 0.002500 NO RMS Force 0.000467 0.001667 YES Maximum Displacement 0.055329 0.010000 NO RMS Displacement 0.014153 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467364 0.000000 3 C 2.466262 1.530299 0.000000 4 C 3.842525 2.556491 1.531717 0.000000 5 C 5.024804 3.927247 2.558705 1.531370 0.000000 6 N 6.258756 5.007557 3.829181 2.451231 1.455563 7 C 7.357907 6.179757 4.898927 3.639119 2.361717 8 N 8.552235 7.288749 6.123002 4.741681 3.656285 9 N 7.741955 6.749440 5.314948 4.351715 2.856824 10 H 1.018907 2.050909 3.354596 4.595820 5.892819 11 H 1.019874 2.045317 2.705515 4.130573 5.170892 12 H 2.081736 1.098026 2.155538 2.794114 4.220039 13 H 2.167651 1.106802 2.160173 2.763629 4.195994 14 H 2.657255 2.144667 1.098159 2.175682 2.810891 15 H 2.706745 2.156298 1.101816 2.164147 2.788509 16 H 4.164116 2.800315 2.172963 1.097982 2.145150 17 H 4.144507 2.802365 2.170092 1.098315 2.147464 18 H 5.138024 4.202683 2.776400 2.157813 1.103860 19 H 5.124539 4.205099 2.776265 2.156726 1.107301 20 H 8.517356 7.169586 6.158582 4.678877 3.863852 21 H 9.327185 8.098654 6.873107 5.542529 4.345014 22 H 8.516243 7.537308 6.120128 5.158924 3.714922 23 H 7.063705 6.202304 4.711646 3.994711 2.495334 6 7 8 9 10 6 N 0.000000 7 C 1.279792 0.000000 8 N 2.321266 1.396168 0.000000 9 N 2.408877 1.404058 2.323129 0.000000 10 H 7.044809 8.191225 9.328189 8.659939 0.000000 11 H 6.456999 7.528519 8.771112 7.831509 1.626505 12 H 5.142009 6.304484 7.309403 6.964938 2.369298 13 H 5.096268 6.337762 7.357217 7.049338 2.454732 14 H 4.154701 5.053828 6.321752 5.262955 3.595171 15 H 4.123133 5.114221 6.401764 5.380063 3.642484 16 H 2.651515 3.916195 4.863584 4.809438 4.794923 17 H 2.671395 3.809512 4.731715 4.652320 4.774426 18 H 2.114370 2.786365 4.112628 2.980842 6.052761 19 H 2.134909 2.629492 3.950157 2.717216 6.038364 20 H 2.412310 1.996054 1.015068 3.200549 9.217874 21 H 3.091604 2.026595 1.015915 2.493206 10.133392 22 H 3.178444 2.033234 2.463981 1.014289 9.429669 23 H 2.606823 2.036057 3.213881 1.011781 8.017995 11 12 13 14 15 11 H 0.000000 12 H 2.932044 0.000000 13 H 2.450101 1.764681 0.000000 14 H 3.011521 2.484027 3.058482 0.000000 15 H 2.514810 3.061477 2.519899 1.759418 0.000000 16 H 4.343914 3.137161 2.552228 3.085560 2.527554 17 H 4.659148 2.591250 3.095561 2.533466 3.076799 18 H 5.064056 4.740303 4.384706 3.119938 2.550447 19 H 5.341824 4.395757 4.723979 2.574894 3.102280 20 H 8.766428 7.143431 7.113681 6.492916 6.491759 21 H 9.469681 8.197996 8.138117 7.078481 7.031295 22 H 8.663432 7.661069 7.897549 5.956538 6.263040 23 H 7.124822 6.475886 6.610208 4.537490 4.724309 16 17 18 19 20 16 H 0.000000 17 H 1.756518 0.000000 18 H 2.499233 3.057343 0.000000 19 H 3.056059 2.495413 1.768736 0.000000 20 H 4.615323 4.592246 4.381784 4.352019 0.000000 21 H 5.613445 5.646795 4.598241 4.635283 1.681747 22 H 5.678013 5.312818 3.950800 3.399978 3.455607 23 H 4.604836 4.388850 2.521284 2.099366 4.004255 21 22 23 21 H 0.000000 22 H 2.509525 0.000000 23 H 3.487857 1.675888 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.602881 0.366215 -0.119613 2 6 0 -3.420071 -0.502022 -0.102738 3 6 0 -2.141957 0.327707 0.037931 4 6 0 -0.866366 -0.519941 0.015216 5 6 0 0.413499 0.307426 0.165224 6 7 0 1.580292 -0.562755 0.158628 7 6 0 2.742252 -0.049970 0.001252 8 7 0 3.859038 -0.872846 -0.156700 9 7 0 3.080534 1.312345 -0.031011 10 1 0 -5.444425 -0.197881 -0.228111 11 1 0 -4.693533 0.830415 0.783959 12 1 0 -3.392682 -1.044628 -1.056933 13 1 0 -3.438118 -1.271623 0.692497 14 1 0 -2.124833 1.072027 -0.769316 15 1 0 -2.187277 0.896898 0.980250 16 1 0 -0.889111 -1.265922 0.820549 17 1 0 -0.805127 -1.084989 -0.924607 18 1 0 0.359928 0.879688 1.107643 19 1 0 0.447250 1.055876 -0.650128 20 1 0 3.621982 -1.841420 0.033119 21 1 0 4.663688 -0.568539 0.383688 22 1 0 3.813580 1.530703 -0.697153 23 1 0 2.285650 1.929483 -0.135899 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4076599 0.4511354 0.4279438 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.6731115215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.955209366 A.U. after 11 cycles Convg = 0.3879D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002758574 RMS 0.000444947 Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 1.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00245 0.00508 0.01178 Eigenvalues --- 0.01860 0.02475 0.02699 0.03259 0.03346 Eigenvalues --- 0.03356 0.03435 0.04350 0.04383 0.04517 Eigenvalues --- 0.04709 0.04719 0.05032 0.05515 0.06114 Eigenvalues --- 0.08390 0.08407 0.09174 0.11505 0.12250 Eigenvalues --- 0.12348 0.12745 0.13911 0.15620 0.15984 Eigenvalues --- 0.16059 0.16148 0.16879 0.17651 0.21886 Eigenvalues --- 0.21921 0.21956 0.22127 0.24802 0.26550 Eigenvalues --- 0.27643 0.27857 0.28134 0.28611 0.34299 Eigenvalues --- 0.34340 0.34363 0.34367 0.34386 0.34492 Eigenvalues --- 0.34622 0.34675 0.36813 0.43949 0.44061 Eigenvalues --- 0.47479 0.53978 0.61101 0.61442 0.65027 Eigenvalues --- 0.70788 0.75082 0.903291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.909 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.61401 -0.61401 Cosine: 0.909 > 0.500 Length: 1.100 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00909392 RMS(Int)= 0.00005763 Iteration 2 RMS(Cart)= 0.00008865 RMS(Int)= 0.00003670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003670 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77292 0.00066 0.00074 0.00145 0.00219 2.77511 R2 1.92546 0.00009 0.00009 0.00012 0.00020 1.92566 R3 1.92728 0.00005 0.00013 0.00007 0.00019 1.92748 R4 2.89185 -0.00014 -0.00031 -0.00027 -0.00058 2.89127 R5 2.07497 -0.00005 -0.00002 -0.00015 -0.00017 2.07480 R6 2.09155 -0.00020 -0.00009 -0.00044 -0.00053 2.09102 R7 2.89453 0.00009 0.00047 0.00026 0.00073 2.89525 R8 2.07522 -0.00003 -0.00002 -0.00002 -0.00004 2.07518 R9 2.08213 -0.00006 -0.00002 -0.00015 -0.00017 2.08196 R10 2.89387 0.00013 0.00050 0.00018 0.00069 2.89456 R11 2.07489 -0.00001 -0.00015 -0.00004 -0.00019 2.07470 R12 2.07551 0.00000 -0.00013 0.00002 -0.00011 2.07540 R13 2.75062 -0.00119 -0.00150 -0.00160 -0.00310 2.74752 R14 2.08599 0.00017 -0.00013 0.00029 0.00016 2.08615 R15 2.09250 0.00024 0.00038 0.00036 0.00073 2.09323 R16 2.41846 -0.00014 -0.00021 0.00011 -0.00010 2.41836 R17 2.63838 0.00241 -0.00096 0.00432 0.00336 2.64173 R18 2.65328 -0.00276 -0.00220 -0.00447 -0.00667 2.64661 R19 1.91820 -0.00106 0.00011 -0.00062 -0.00051 1.91769 R20 1.91980 -0.00054 0.00072 -0.00010 0.00062 1.92042 R21 1.91673 0.00010 -0.00113 -0.00029 -0.00142 1.91531 R22 1.91199 0.00042 -0.00106 0.00005 -0.00101 1.91098 A1 1.91708 -0.00016 -0.00010 -0.00092 -0.00103 1.91605 A2 1.90792 -0.00007 -0.00124 -0.00049 -0.00173 1.90618 A3 1.84722 0.00000 -0.00033 -0.00059 -0.00093 1.84629 A4 1.93208 -0.00005 -0.00060 -0.00007 -0.00067 1.93142 A5 1.87812 -0.00004 -0.00025 -0.00034 -0.00060 1.87753 A6 1.98947 -0.00009 0.00024 -0.00088 -0.00063 1.98884 A7 1.90391 0.00005 -0.00020 0.00038 0.00018 1.90409 A8 1.90137 0.00011 0.00031 0.00062 0.00092 1.90229 A9 1.85582 0.00002 0.00051 0.00035 0.00086 1.85667 A10 1.97592 0.00002 0.00014 0.00012 0.00026 1.97618 A11 1.88909 0.00002 0.00016 0.00002 0.00017 1.88927 A12 1.90113 0.00000 0.00012 0.00006 0.00018 1.90131 A13 1.92965 -0.00004 -0.00049 -0.00018 -0.00067 1.92898 A14 1.91009 -0.00001 -0.00038 -0.00012 -0.00050 1.90959 A15 1.85374 0.00001 0.00049 0.00010 0.00060 1.85433 A16 1.97749 -0.00016 -0.00036 -0.00059 -0.00095 1.97653 A17 1.92608 0.00005 -0.00005 0.00016 0.00011 1.92619 A18 1.92179 0.00001 -0.00029 -0.00010 -0.00039 1.92140 A19 1.88866 0.00003 0.00002 0.00001 0.00004 1.88870 A20 1.89144 0.00007 0.00023 0.00032 0.00055 1.89200 A21 1.85380 -0.00001 0.00051 0.00025 0.00076 1.85457 A22 1.92465 0.00023 0.00046 0.00094 0.00140 1.92605 A23 1.89986 -0.00014 0.00017 -0.00053 -0.00036 1.89951 A24 1.89498 -0.00023 -0.00062 -0.00111 -0.00173 1.89324 A25 1.93125 0.00005 -0.00105 0.00074 -0.00031 1.93094 A26 1.95661 0.00011 0.00163 0.00068 0.00230 1.95892 A27 1.85430 -0.00004 -0.00064 -0.00085 -0.00149 1.85281 A28 2.08154 -0.00012 0.00055 0.00040 0.00096 2.08249 A29 2.09903 -0.00044 -0.00001 -0.00109 -0.00111 2.09792 A30 2.22729 0.00051 -0.00107 0.00135 0.00028 2.22757 A31 1.95686 -0.00007 0.00108 -0.00025 0.00083 1.95768 A32 1.93310 -0.00086 -0.00414 -0.00231 -0.00655 1.92655 A33 1.97886 0.00086 -0.00460 0.00131 -0.00339 1.97546 A34 1.95123 -0.00024 -0.00697 -0.00046 -0.00760 1.94363 A35 1.98024 0.00056 0.00343 0.00367 0.00698 1.98721 A36 1.98769 0.00051 0.00425 0.00350 0.00763 1.99531 A37 1.94808 -0.00038 0.00349 0.00210 0.00541 1.95349 D1 3.12638 -0.00001 0.01865 -0.00722 0.01143 3.13781 D2 1.04732 -0.00002 0.01938 -0.00743 0.01195 1.05927 D3 -1.00612 0.00004 0.01877 -0.00712 0.01166 -0.99446 D4 -1.13718 -0.00013 0.01748 -0.00873 0.00875 -1.12843 D5 3.06695 -0.00014 0.01822 -0.00894 0.00927 3.07622 D6 1.01351 -0.00009 0.01760 -0.00862 0.00898 1.02250 D7 -3.10831 0.00000 0.00309 -0.00099 0.00210 -3.10621 D8 -0.96274 -0.00002 0.00267 -0.00113 0.00154 -0.96120 D9 1.04562 0.00001 0.00340 -0.00097 0.00243 1.04805 D10 -1.04488 -0.00004 0.00231 -0.00122 0.00109 -1.04380 D11 1.10069 -0.00007 0.00189 -0.00136 0.00053 1.10121 D12 3.10904 -0.00004 0.00262 -0.00119 0.00142 3.11046 D13 0.97406 0.00007 0.00297 -0.00026 0.00271 0.97678 D14 3.11963 0.00005 0.00256 -0.00040 0.00215 3.12179 D15 -1.15519 0.00008 0.00328 -0.00024 0.00305 -1.15215 D16 -3.13489 0.00000 -0.00092 -0.00108 -0.00200 -3.13689 D17 -1.01400 -0.00002 -0.00118 -0.00136 -0.00254 -1.01654 D18 1.02696 0.00001 -0.00075 -0.00102 -0.00177 1.02519 D19 1.02533 -0.00001 -0.00087 -0.00105 -0.00192 1.02341 D20 -3.13697 -0.00004 -0.00112 -0.00133 -0.00245 -3.13942 D21 -1.09601 -0.00000 -0.00070 -0.00099 -0.00169 -1.09769 D22 -1.01065 0.00001 -0.00095 -0.00101 -0.00196 -1.01260 D23 1.11024 -0.00002 -0.00121 -0.00128 -0.00249 1.10775 D24 -3.13199 0.00001 -0.00078 -0.00094 -0.00172 -3.13371 D25 3.12417 0.00001 -0.00122 0.00090 -0.00031 3.12385 D26 1.00247 -0.00011 -0.00032 -0.00027 -0.00058 1.00188 D27 -1.00903 0.00014 0.00069 0.00162 0.00230 -1.00673 D28 0.98242 0.00002 -0.00093 0.00108 0.00015 0.98257 D29 -1.13928 -0.00009 -0.00003 -0.00009 -0.00012 -1.13939 D30 3.13241 0.00015 0.00097 0.00180 0.00277 3.13518 D31 -1.02075 -0.00003 -0.00167 0.00061 -0.00105 -1.02180 D32 3.14074 -0.00014 -0.00076 -0.00056 -0.00132 3.13942 D33 1.12924 0.00011 0.00024 0.00133 0.00156 1.13081 D34 2.89642 -0.00003 -0.01683 -0.00083 -0.01766 2.87876 D35 -1.28380 -0.00002 -0.01701 -0.00039 -0.01739 -1.30119 D36 0.78281 0.00003 -0.01745 -0.00053 -0.01799 0.76482 D37 -3.01764 0.00002 0.00312 -0.00015 0.00297 -3.01467 D38 0.13053 -0.00004 0.00283 -0.00101 0.00182 0.13235 D39 -0.17001 0.00003 0.00731 0.00248 0.00985 -0.16016 D40 -2.37992 0.00037 0.02405 0.00395 0.02794 -2.35198 D41 2.96596 0.00008 0.00755 0.00322 0.01084 2.97680 D42 0.75605 0.00042 0.02429 0.00469 0.02892 0.78497 D43 -2.49555 -0.00034 -0.01810 -0.00747 -0.02564 -2.52119 D44 -0.24142 0.00010 -0.00624 0.00215 -0.00403 -0.24545 D45 0.65217 -0.00040 -0.01838 -0.00827 -0.02671 0.62546 D46 2.90630 0.00004 -0.00651 0.00135 -0.00510 2.90121 Item Value Threshold Converged? Maximum Force 0.002759 0.002500 NO RMS Force 0.000445 0.001667 YES Maximum Displacement 0.039573 0.010000 NO RMS Displacement 0.009091 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468524 0.000000 3 C 2.466386 1.529994 0.000000 4 C 3.843465 2.556778 1.532103 0.000000 5 C 5.024693 3.927197 2.558527 1.531733 0.000000 6 N 6.258974 5.008046 3.828580 2.451394 1.453924 7 C 7.355427 6.177651 4.896848 3.637545 2.360888 8 N 8.549980 7.286375 6.121198 4.739731 3.656208 9 N 7.736611 6.744550 5.311260 4.348197 2.855500 10 H 1.019015 2.051307 3.354421 4.596536 5.892773 11 H 1.019976 2.045217 2.700257 4.127660 5.165576 12 H 2.082232 1.097935 2.155338 2.794001 4.219465 13 H 2.168023 1.106521 2.160381 2.765810 4.198400 14 H 2.656413 2.144514 1.098136 2.175518 2.808998 15 H 2.707710 2.156098 1.101726 2.164052 2.788446 16 H 4.166780 2.801920 2.173309 1.097881 2.145421 17 H 4.144242 2.801641 2.170103 1.098257 2.148151 18 H 5.137520 4.202270 2.775391 2.157928 1.103946 19 H 5.120009 4.201753 2.773354 2.156037 1.107690 20 H 8.508238 7.160085 6.149046 4.669004 3.855681 21 H 9.321499 8.092165 6.867323 5.535648 4.340028 22 H 8.520253 7.541415 6.126493 5.164537 3.723808 23 H 7.063155 6.203033 4.714042 3.998215 2.502150 6 7 8 9 10 6 N 0.000000 7 C 1.279741 0.000000 8 N 2.322049 1.397945 0.000000 9 N 2.405798 1.400528 2.322317 0.000000 10 H 7.045458 8.189171 9.326192 8.654782 0.000000 11 H 6.452581 7.523268 8.766818 7.824938 1.626103 12 H 5.142427 6.299128 7.303502 6.953830 2.373404 13 H 5.100018 6.341217 7.360130 7.051696 2.450433 14 H 4.152256 5.046899 6.315972 5.251418 3.597050 15 H 4.121732 5.115479 6.403189 5.384097 3.640360 16 H 2.652437 3.918880 4.865003 4.812481 4.795636 17 H 2.673167 3.804356 4.726038 4.641226 4.775819 18 H 2.112788 2.792358 4.118547 2.993178 6.050896 19 H 2.135382 2.625688 3.949304 2.707366 6.035524 20 H 2.405769 1.993055 1.014796 3.196696 9.208922 21 H 3.084396 2.026244 1.016244 2.500640 10.127318 22 H 3.183216 2.033977 2.460797 1.013537 9.434174 23 H 2.610781 2.037347 3.215462 1.011249 8.017813 11 12 13 14 15 11 H 0.000000 12 H 2.931987 0.000000 13 H 2.452132 1.764947 0.000000 14 H 3.003448 2.484206 3.058577 0.000000 15 H 2.509731 3.061299 2.519158 1.759722 0.000000 16 H 4.344234 3.138630 2.556225 3.085457 2.526529 17 H 4.655696 2.590109 3.096834 2.533501 3.076500 18 H 5.058053 4.739457 4.386694 3.116891 2.549467 19 H 5.331008 4.392132 4.723233 2.569679 3.100069 20 H 8.755369 7.131570 7.109075 6.480600 6.484221 21 H 9.461097 8.188975 8.135378 7.070536 7.027822 22 H 8.664935 7.659864 7.906731 5.957803 6.275281 23 H 7.123066 6.469636 6.618740 4.529951 4.735834 16 17 18 19 20 16 H 0.000000 17 H 1.756895 0.000000 18 H 2.499325 3.057737 0.000000 19 H 3.055696 2.495519 1.768124 0.000000 20 H 4.608231 4.580255 4.378304 4.344850 0.000000 21 H 5.607454 5.637900 4.597960 4.632852 1.677457 22 H 5.686541 5.312353 3.968366 3.406728 3.451470 23 H 4.615496 4.383407 2.544008 2.092424 4.002567 21 22 23 21 H 0.000000 22 H 2.514476 0.000000 23 H 3.494920 1.677897 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.601377 0.368429 -0.125348 2 6 0 -3.418702 -0.501981 -0.110271 3 6 0 -2.141201 0.325664 0.044251 4 6 0 -0.865201 -0.521952 0.017591 5 6 0 0.413705 0.305460 0.178825 6 7 0 1.581226 -0.560962 0.168615 7 6 0 2.741215 -0.047410 0.000017 8 7 0 3.858076 -0.871837 -0.164885 9 7 0 3.077050 1.311657 -0.040357 10 1 0 -5.443320 -0.195563 -0.232287 11 1 0 -4.689886 0.830245 0.779772 12 1 0 -3.387349 -1.035310 -1.069457 13 1 0 -3.442343 -1.278355 0.677811 14 1 0 -2.120246 1.078212 -0.755208 15 1 0 -2.189772 0.884566 0.992444 16 1 0 -0.889879 -1.274745 0.816363 17 1 0 -0.801501 -1.078159 -0.927261 18 1 0 0.356150 0.869588 1.126002 19 1 0 0.446297 1.062359 -0.629270 20 1 0 3.614202 -1.838965 0.022198 21 1 0 4.657680 -0.577873 0.389162 22 1 0 3.820001 1.531123 -0.693898 23 1 0 2.286243 1.933184 -0.145014 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3948577 0.4514243 0.4283014 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.7523438117 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.955266323 A.U. after 10 cycles Convg = 0.9095D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002159234 RMS 0.000315642 Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 7.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00245 0.00628 0.01016 Eigenvalues --- 0.01844 0.02392 0.02535 0.03261 0.03347 Eigenvalues --- 0.03360 0.03435 0.04341 0.04388 0.04525 Eigenvalues --- 0.04710 0.04728 0.05023 0.05515 0.06046 Eigenvalues --- 0.08385 0.08406 0.09144 0.11483 0.12251 Eigenvalues --- 0.12347 0.12738 0.13932 0.15649 0.15988 Eigenvalues --- 0.16057 0.16251 0.16600 0.17123 0.21861 Eigenvalues --- 0.21891 0.21934 0.22102 0.24815 0.26188 Eigenvalues --- 0.27403 0.27747 0.28090 0.28536 0.34248 Eigenvalues --- 0.34340 0.34363 0.34368 0.34384 0.34423 Eigenvalues --- 0.34542 0.34657 0.36177 0.43925 0.44049 Eigenvalues --- 0.44976 0.52715 0.61031 0.61432 0.62828 Eigenvalues --- 0.65054 0.70857 0.917331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.484 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.47085 -2.24608 0.70112 -0.00818 0.08229 Cosine: 0.697 > 0.500 Length: 2.067 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00599622 RMS(Int)= 0.00006233 Iteration 2 RMS(Cart)= 0.00005359 RMS(Int)= 0.00003452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003452 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77511 0.00019 0.00197 -0.00037 0.00160 2.77671 R2 1.92566 0.00006 0.00022 0.00005 0.00028 1.92594 R3 1.92748 0.00005 0.00015 0.00004 0.00019 1.92767 R4 2.89127 -0.00006 -0.00042 -0.00002 -0.00044 2.89083 R5 2.07480 -0.00000 -0.00016 0.00003 -0.00013 2.07466 R6 2.09102 -0.00009 -0.00064 0.00010 -0.00054 2.09048 R7 2.89525 -0.00006 0.00022 -0.00028 -0.00006 2.89519 R8 2.07518 -0.00002 -0.00003 -0.00005 -0.00008 2.07509 R9 2.08196 -0.00001 -0.00018 0.00008 -0.00011 2.08186 R10 2.89456 0.00004 0.00034 0.00011 0.00045 2.89501 R11 2.07470 0.00005 0.00003 0.00014 0.00017 2.07486 R12 2.07540 0.00003 0.00006 0.00002 0.00008 2.07549 R13 2.74752 -0.00051 -0.00227 -0.00023 -0.00251 2.74501 R14 2.08615 0.00014 0.00053 0.00008 0.00061 2.08677 R15 2.09323 0.00015 0.00057 0.00020 0.00077 2.09400 R16 2.41836 0.00013 0.00024 -0.00024 0.00001 2.41837 R17 2.64173 0.00216 0.00647 0.00032 0.00679 2.64852 R18 2.64661 -0.00153 -0.00651 -0.00008 -0.00659 2.64002 R19 1.91769 -0.00052 -0.00129 0.00031 -0.00098 1.91671 R20 1.92042 -0.00045 -0.00062 -0.00020 -0.00081 1.91961 R21 1.91531 0.00040 -0.00018 0.00049 0.00031 1.91562 R22 1.91098 0.00064 0.00052 0.00055 0.00107 1.91205 A1 1.91605 -0.00013 -0.00148 -0.00045 -0.00192 1.91413 A2 1.90618 0.00003 -0.00068 0.00019 -0.00049 1.90569 A3 1.84629 -0.00001 -0.00111 -0.00004 -0.00115 1.84514 A4 1.93142 -0.00000 -0.00005 -0.00004 -0.00009 1.93133 A5 1.87753 -0.00003 -0.00043 -0.00030 -0.00073 1.87679 A6 1.98884 -0.00008 -0.00149 0.00010 -0.00139 1.98744 A7 1.90409 0.00004 0.00060 0.00027 0.00087 1.90496 A8 1.90229 0.00007 0.00098 0.00004 0.00102 1.90331 A9 1.85667 0.00000 0.00046 -0.00005 0.00041 1.85708 A10 1.97618 -0.00001 0.00020 -0.00004 0.00016 1.97634 A11 1.88927 0.00001 0.00004 -0.00008 -0.00004 1.88923 A12 1.90131 0.00001 0.00010 0.00008 0.00018 1.90149 A13 1.92898 -0.00001 -0.00030 0.00009 -0.00021 1.92877 A14 1.90959 0.00001 -0.00009 0.00023 0.00014 1.90973 A15 1.85433 -0.00001 0.00004 -0.00029 -0.00025 1.85408 A16 1.97653 -0.00007 -0.00082 0.00007 -0.00075 1.97578 A17 1.92619 0.00001 0.00019 -0.00015 0.00003 1.92623 A18 1.92140 0.00003 -0.00007 0.00026 0.00019 1.92159 A19 1.88870 0.00004 0.00012 0.00048 0.00059 1.88929 A20 1.89200 0.00001 0.00038 -0.00039 -0.00001 1.89199 A21 1.85457 -0.00002 0.00028 -0.00029 -0.00001 1.85455 A22 1.92605 0.00012 0.00154 0.00002 0.00156 1.92760 A23 1.89951 -0.00013 -0.00101 -0.00043 -0.00144 1.89807 A24 1.89324 -0.00008 -0.00161 0.00062 -0.00099 1.89225 A25 1.93094 0.00007 0.00121 -0.00010 0.00111 1.93205 A26 1.95892 0.00004 0.00119 0.00010 0.00129 1.96021 A27 1.85281 -0.00003 -0.00154 -0.00022 -0.00177 1.85104 A28 2.08249 -0.00018 0.00018 -0.00162 -0.00144 2.08105 A29 2.09792 -0.00037 -0.00242 -0.00073 -0.00315 2.09477 A30 2.22757 0.00046 0.00238 0.00006 0.00244 2.23001 A31 1.95768 -0.00009 0.00005 0.00067 0.00072 1.95840 A32 1.92655 -0.00071 -0.00566 -0.00163 -0.00715 1.91940 A33 1.97546 0.00084 0.00361 -0.00006 0.00369 1.97915 A34 1.94363 -0.00006 -0.00209 -0.00017 -0.00202 1.94161 A35 1.98721 0.00022 0.00685 -0.00174 0.00509 1.99230 A36 1.99531 0.00029 0.00739 -0.00114 0.00623 2.00155 A37 1.95349 -0.00023 0.00316 -0.00114 0.00198 1.95547 D1 3.13781 -0.00005 -0.01109 -0.00569 -0.01678 3.12103 D2 1.05927 -0.00008 -0.01153 -0.00581 -0.01734 1.04193 D3 -0.99446 -0.00002 -0.01094 -0.00560 -0.01654 -1.01100 D4 -1.12843 -0.00012 -0.01362 -0.00588 -0.01950 -1.14793 D5 3.07622 -0.00015 -0.01406 -0.00600 -0.02006 3.05616 D6 1.02250 -0.00009 -0.01347 -0.00579 -0.01926 1.00323 D7 -3.10621 -0.00001 -0.00096 -0.00003 -0.00098 -3.10719 D8 -0.96120 -0.00001 -0.00117 -0.00000 -0.00117 -0.96237 D9 1.04805 -0.00002 -0.00105 -0.00035 -0.00140 1.04666 D10 -1.04380 -0.00002 -0.00114 -0.00026 -0.00140 -1.04520 D11 1.10121 -0.00002 -0.00135 -0.00023 -0.00159 1.09963 D12 3.11046 -0.00003 -0.00123 -0.00058 -0.00181 3.10865 D13 0.97678 0.00004 0.00028 -0.00015 0.00013 0.97691 D14 3.12179 0.00004 0.00006 -0.00012 -0.00006 3.12173 D15 -1.15215 0.00003 0.00019 -0.00047 -0.00028 -1.15243 D16 -3.13689 -0.00001 -0.00207 -0.00062 -0.00269 -3.13958 D17 -1.01654 -0.00000 -0.00236 -0.00007 -0.00243 -1.01897 D18 1.02519 0.00000 -0.00195 -0.00036 -0.00231 1.02288 D19 1.02341 -0.00002 -0.00205 -0.00055 -0.00260 1.02081 D20 -3.13942 -0.00001 -0.00234 0.00000 -0.00234 3.14143 D21 -1.09769 -0.00000 -0.00193 -0.00029 -0.00221 -1.09991 D22 -1.01260 -0.00000 -0.00188 -0.00038 -0.00226 -1.01486 D23 1.10775 0.00000 -0.00216 0.00017 -0.00199 1.10575 D24 -3.13371 0.00001 -0.00175 -0.00012 -0.00187 -3.13558 D25 3.12385 0.00000 0.00171 -0.00212 -0.00041 3.12344 D26 1.00188 -0.00007 -0.00010 -0.00173 -0.00184 1.00005 D27 -1.00673 0.00007 0.00312 -0.00158 0.00154 -1.00519 D28 0.98257 0.00001 0.00193 -0.00232 -0.00039 0.98219 D29 -1.13939 -0.00007 0.00012 -0.00193 -0.00181 -1.14120 D30 3.13518 0.00008 0.00334 -0.00177 0.00157 3.13675 D31 -1.02180 0.00001 0.00135 -0.00202 -0.00067 -1.02247 D32 3.13942 -0.00007 -0.00047 -0.00163 -0.00210 3.13732 D33 1.13081 0.00007 0.00275 -0.00147 0.00128 1.13209 D34 2.87876 0.00004 -0.00076 -0.00063 -0.00140 2.87737 D35 -1.30119 -0.00000 -0.00023 -0.00123 -0.00145 -1.30265 D36 0.76482 0.00003 -0.00060 -0.00150 -0.00210 0.76272 D37 -3.01467 -0.00005 -0.00079 -0.00044 -0.00124 -3.01590 D38 0.13235 -0.00006 -0.00242 -0.00052 -0.00295 0.12940 D39 -0.16016 0.00009 0.00222 0.00430 0.00644 -0.15372 D40 -2.35198 0.00009 0.00602 0.00586 0.01197 -2.34002 D41 2.97680 0.00011 0.00362 0.00437 0.00791 2.98470 D42 0.78497 0.00010 0.00743 0.00592 0.01344 0.79841 D43 -2.52119 -0.00010 -0.01359 0.00254 -0.01106 -2.53225 D44 -0.24545 0.00006 0.00489 -0.00191 0.00299 -0.24245 D45 0.62546 -0.00011 -0.01510 0.00247 -0.01265 0.61281 D46 2.90121 0.00005 0.00338 -0.00199 0.00140 2.90261 Item Value Threshold Converged? Maximum Force 0.002159 0.002500 YES RMS Force 0.000316 0.001667 YES Maximum Displacement 0.029681 0.010000 NO RMS Displacement 0.005992 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469371 0.000000 3 C 2.466805 1.529761 0.000000 4 C 3.844105 2.556692 1.532071 0.000000 5 C 5.024622 3.926861 2.558068 1.531971 0.000000 6 N 6.259341 5.008439 3.827984 2.451840 1.452597 7 C 7.353746 6.176476 4.894648 3.637142 2.358728 8 N 8.551331 7.287678 6.121689 4.741095 3.656470 9 N 7.732711 6.741113 5.307846 4.346437 2.853656 10 H 1.019161 2.050842 3.353973 4.595838 5.891787 11 H 1.020077 2.045699 2.709423 4.133894 5.175129 12 H 2.082373 1.097864 2.155721 2.795314 4.219781 13 H 2.167590 1.106234 2.160716 2.766627 4.200030 14 H 2.657074 2.144250 1.098093 2.175305 2.806967 15 H 2.707415 2.155983 1.101670 2.164085 2.788870 16 H 4.168046 2.803049 2.173373 1.097971 2.146136 17 H 4.144861 2.800804 2.170248 1.098300 2.148385 18 H 5.135145 4.200590 2.772781 2.157308 1.104270 19 H 5.117420 4.199027 2.771304 2.155805 1.108099 20 H 8.501275 7.152967 6.140760 4.661241 3.847165 21 H 9.322328 8.092472 6.867611 5.536039 4.341004 22 H 8.523100 7.544542 6.129757 5.169125 3.727776 23 H 7.062787 6.203945 4.715218 4.002269 2.506854 6 7 8 9 10 6 N 0.000000 7 C 1.279744 0.000000 8 N 2.323107 1.401539 0.000000 9 N 2.404075 1.397040 2.322966 0.000000 10 H 7.045038 8.186359 9.325944 8.649273 0.000000 11 H 6.459960 7.530591 8.775660 7.834018 1.625593 12 H 5.144388 6.299159 7.306271 6.949979 2.365649 13 H 5.102603 6.343019 7.363661 7.051815 2.453875 14 H 4.150127 5.042223 6.314889 5.244593 3.593272 15 H 4.121079 5.113592 6.403738 5.382772 3.643733 16 H 2.653932 3.920336 4.867181 4.812928 4.798650 17 H 2.674550 3.804783 4.728147 4.638656 4.771578 18 H 2.112667 2.791693 4.120331 2.994699 6.050583 19 H 2.135437 2.623783 3.951148 2.704420 6.029671 20 H 2.398496 1.991037 1.014277 3.193371 9.200877 21 H 3.084325 2.031476 1.015814 2.510338 10.127050 22 H 3.186029 2.034239 2.461368 1.013703 9.434241 23 H 2.615418 2.038614 3.219649 1.011814 8.015748 11 12 13 14 15 11 H 0.000000 12 H 2.931489 0.000000 13 H 2.444719 1.764933 0.000000 14 H 3.017644 2.484029 3.058620 0.000000 15 H 2.519557 3.061537 2.519886 1.759478 0.000000 16 H 4.346408 3.141894 2.558544 3.085385 2.525912 17 H 4.660891 2.590759 3.095981 2.534283 3.076641 18 H 5.065779 4.738538 4.387879 3.112029 2.547448 19 H 5.341354 4.389519 4.722558 2.565534 3.099395 20 H 8.753750 7.126329 7.104346 6.471039 6.476108 21 H 9.469650 8.190844 8.136907 7.070507 7.028081 22 H 8.680484 7.663394 7.912233 5.958960 6.279189 23 H 7.137177 6.469833 6.623581 4.526608 4.739059 16 17 18 19 20 16 H 0.000000 17 H 1.756992 0.000000 18 H 2.499750 3.057478 0.000000 19 H 3.056099 2.495617 1.767535 0.000000 20 H 4.601807 4.573197 4.372330 4.338197 0.000000 21 H 5.606804 5.639160 4.600375 4.637641 1.675517 22 H 5.691578 5.317484 3.972867 3.412187 3.450088 23 H 4.621850 4.386484 2.550807 2.094078 4.002111 21 22 23 21 H 0.000000 22 H 2.522700 0.000000 23 H 3.505538 1.679627 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.600627 0.371359 -0.123985 2 6 0 -3.418207 -0.500886 -0.112917 3 6 0 -2.140191 0.324531 0.046864 4 6 0 -0.864964 -0.524111 0.017789 5 6 0 0.414284 0.302892 0.180663 6 7 0 1.581929 -0.561113 0.168998 7 6 0 2.740327 -0.044147 -0.000138 8 7 0 3.859880 -0.870968 -0.165305 9 7 0 3.074270 1.311709 -0.043206 10 1 0 -5.440877 -0.191355 -0.250562 11 1 0 -4.699408 0.813839 0.789804 12 1 0 -3.387825 -1.029043 -1.074911 13 1 0 -3.444637 -1.280939 0.671030 14 1 0 -2.117446 1.080564 -0.749191 15 1 0 -2.189266 0.879484 0.997283 16 1 0 -0.890129 -1.279017 0.814672 17 1 0 -0.801667 -1.077942 -0.928534 18 1 0 0.354748 0.865826 1.128805 19 1 0 0.445037 1.062607 -0.625420 20 1 0 3.607802 -1.836183 0.017925 21 1 0 4.657857 -0.586178 0.395056 22 1 0 3.823932 1.533914 -0.688362 23 1 0 2.286216 1.937835 -0.146674 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3920721 0.4514897 0.4283819 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.7567226452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -417.955298747 A.U. after 10 cycles Convg = 0.4064D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000279934 RMS 0.000043722 Step number 18 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.52D+00 RLast= 5.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00246 0.00559 0.00937 Eigenvalues --- 0.01791 0.02250 0.02559 0.03256 0.03346 Eigenvalues --- 0.03363 0.03434 0.04301 0.04388 0.04564 Eigenvalues --- 0.04709 0.04729 0.05013 0.05519 0.06077 Eigenvalues --- 0.08380 0.08411 0.09144 0.11491 0.12253 Eigenvalues --- 0.12342 0.12743 0.13938 0.15616 0.15816 Eigenvalues --- 0.16041 0.16057 0.16649 0.16957 0.21866 Eigenvalues --- 0.21908 0.21943 0.22087 0.24320 0.26045 Eigenvalues --- 0.27322 0.27719 0.28136 0.28515 0.34308 Eigenvalues --- 0.34333 0.34362 0.34365 0.34388 0.34405 Eigenvalues --- 0.34564 0.34662 0.36449 0.43926 0.44024 Eigenvalues --- 0.44629 0.51092 0.58039 0.61120 0.61652 Eigenvalues --- 0.65136 0.70883 0.892221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.335 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14228 -0.10860 -0.10499 0.10767 -0.03636 Cosine: 0.836 > 0.500 Length: 1.230 GDIIS step was calculated using 5 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00221935 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000440 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 2.77671 -0.00006 0.00027 -0.00028 -0.00002 2.77669 R2 1.92594 0.00001 0.00002 0.00001 0.00003 1.92597 R3 1.92767 -0.00000 0.00001 -0.00001 0.00000 1.92767 R4 2.89083 0.00002 -0.00006 0.00009 0.00003 2.89086 R5 2.07466 0.00000 -0.00004 0.00002 -0.00002 2.07465 R6 2.09048 0.00003 -0.00008 0.00013 0.00005 2.09053 R7 2.89519 -0.00002 0.00003 -0.00010 -0.00007 2.89513 R8 2.07509 -0.00000 -0.00001 -0.00000 -0.00001 2.07508 R9 2.08186 0.00000 -0.00003 0.00002 -0.00001 2.08185 R10 2.89501 -0.00002 0.00004 -0.00006 -0.00003 2.89498 R11 2.07486 -0.00000 0.00000 -0.00000 0.00000 2.07487 R12 2.07549 0.00002 0.00001 0.00006 0.00007 2.07555 R13 2.74501 0.00015 -0.00036 0.00052 0.00016 2.74517 R14 2.08677 0.00002 0.00007 0.00002 0.00008 2.08685 R15 2.09400 -0.00001 0.00009 -0.00006 0.00004 2.09404 R16 2.41837 0.00028 -0.00001 0.00038 0.00037 2.41874 R17 2.64852 0.00008 0.00106 -0.00006 0.00101 2.64953 R18 2.64002 -0.00012 -0.00102 0.00020 -0.00083 2.63920 R19 1.91671 0.00007 -0.00005 0.00018 0.00013 1.91684 R20 1.91961 -0.00005 0.00000 -0.00005 -0.00005 1.91956 R21 1.91562 0.00004 -0.00001 0.00011 0.00010 1.91572 R22 1.91205 0.00001 0.00005 0.00006 0.00011 1.91216 A1 1.91413 -0.00000 -0.00026 0.00015 -0.00011 1.91401 A2 1.90569 0.00004 -0.00008 0.00038 0.00030 1.90600 A3 1.84514 -0.00001 -0.00011 0.00008 -0.00003 1.84512 A4 1.93133 0.00002 -0.00002 0.00017 0.00015 1.93148 A5 1.87679 -0.00001 -0.00013 0.00004 -0.00009 1.87670 A6 1.98744 0.00000 -0.00016 0.00015 -0.00001 1.98743 A7 1.90496 0.00000 0.00012 -0.00002 0.00010 1.90506 A8 1.90331 -0.00002 0.00014 -0.00019 -0.00006 1.90325 A9 1.85708 -0.00000 0.00007 -0.00016 -0.00009 1.85699 A10 1.97634 0.00000 0.00001 0.00004 0.00005 1.97639 A11 1.88923 -0.00001 -0.00001 -0.00007 -0.00008 1.88915 A12 1.90149 -0.00000 0.00003 -0.00011 -0.00008 1.90141 A13 1.92877 0.00002 -0.00002 0.00026 0.00024 1.92901 A14 1.90973 -0.00000 -0.00000 -0.00002 -0.00002 1.90971 A15 1.85408 -0.00001 -0.00001 -0.00012 -0.00013 1.85395 A16 1.97578 0.00004 -0.00012 0.00027 0.00015 1.97593 A17 1.92623 0.00001 0.00003 0.00005 0.00008 1.92630 A18 1.92159 -0.00002 0.00001 0.00001 0.00002 1.92160 A19 1.88929 -0.00003 0.00005 -0.00033 -0.00028 1.88901 A20 1.89199 0.00000 0.00003 0.00010 0.00013 1.89211 A21 1.85455 0.00000 0.00002 -0.00013 -0.00011 1.85445 A22 1.92760 0.00002 0.00019 0.00003 0.00021 1.92782 A23 1.89807 0.00001 -0.00015 0.00017 0.00002 1.89808 A24 1.89225 -0.00003 -0.00017 -0.00016 -0.00032 1.89192 A25 1.93205 -0.00001 0.00016 -0.00010 0.00006 1.93212 A26 1.96021 0.00000 0.00012 -0.00004 0.00008 1.96029 A27 1.85104 0.00001 -0.00018 0.00011 -0.00007 1.85096 A28 2.08105 0.00009 -0.00009 0.00038 0.00029 2.08134 A29 2.09477 -0.00000 -0.00027 -0.00002 -0.00029 2.09448 A30 2.23001 0.00008 0.00030 0.00032 0.00063 2.23064 A31 1.95840 -0.00008 -0.00003 -0.00030 -0.00034 1.95806 A32 1.91940 -0.00008 -0.00068 -0.00094 -0.00163 1.91777 A33 1.97915 -0.00001 -0.00001 -0.00063 -0.00065 1.97850 A34 1.94161 0.00003 -0.00014 -0.00055 -0.00071 1.94090 A35 1.99230 -0.00004 0.00035 -0.00025 0.00011 1.99241 A36 2.00155 -0.00001 0.00035 0.00016 0.00053 2.00208 A37 1.95547 0.00003 0.00022 0.00012 0.00036 1.95583 D1 3.12103 -0.00003 -0.00259 -0.00368 -0.00627 3.11476 D2 1.04193 -0.00004 -0.00264 -0.00378 -0.00642 1.03551 D3 -1.01100 -0.00004 -0.00255 -0.00369 -0.00624 -1.01723 D4 -1.14793 -0.00002 -0.00290 -0.00329 -0.00619 -1.15412 D5 3.05616 -0.00003 -0.00296 -0.00339 -0.00635 3.04981 D6 1.00323 -0.00003 -0.00286 -0.00330 -0.00616 0.99707 D7 -3.10719 -0.00001 -0.00032 -0.00094 -0.00126 -3.10846 D8 -0.96237 0.00001 -0.00034 -0.00063 -0.00097 -0.96334 D9 1.04666 -0.00000 -0.00034 -0.00087 -0.00121 1.04545 D10 -1.04520 -0.00000 -0.00042 -0.00081 -0.00122 -1.04642 D11 1.09963 0.00001 -0.00043 -0.00050 -0.00093 1.09870 D12 3.10865 -0.00000 -0.00044 -0.00073 -0.00117 3.10748 D13 0.97691 -0.00001 -0.00019 -0.00112 -0.00131 0.97560 D14 3.12173 0.00000 -0.00021 -0.00081 -0.00102 3.12072 D15 -1.15243 -0.00001 -0.00022 -0.00104 -0.00126 -1.15368 D16 -3.13958 0.00001 -0.00029 0.00048 0.00019 -3.13939 D17 -1.01897 -0.00000 -0.00029 0.00028 -0.00001 -1.01898 D18 1.02288 -0.00001 -0.00024 0.00016 -0.00008 1.02280 D19 1.02081 0.00001 -0.00027 0.00035 0.00008 1.02089 D20 3.14143 -0.00000 -0.00027 0.00015 -0.00012 3.14130 D21 -1.09991 -0.00000 -0.00023 0.00003 -0.00020 -1.10011 D22 -1.01486 0.00001 -0.00024 0.00035 0.00011 -1.01475 D23 1.10575 -0.00000 -0.00025 0.00016 -0.00009 1.10566 D24 -3.13558 -0.00001 -0.00020 0.00004 -0.00017 -3.13575 D25 3.12344 0.00001 -0.00005 0.00130 0.00126 3.12469 D26 1.00005 0.00000 -0.00027 0.00130 0.00103 1.00108 D27 -1.00519 0.00000 0.00012 0.00116 0.00128 -1.00391 D28 0.98219 -0.00000 -0.00003 0.00130 0.00126 0.98345 D29 -1.14120 -0.00001 -0.00025 0.00129 0.00103 -1.14017 D30 3.13675 -0.00001 0.00013 0.00115 0.00128 3.13803 D31 -1.02247 0.00001 -0.00010 0.00156 0.00147 -1.02101 D32 3.13732 0.00001 -0.00032 0.00155 0.00124 3.13856 D33 1.13209 0.00001 0.00007 0.00142 0.00149 1.13357 D34 2.87737 0.00002 -0.00026 0.00114 0.00088 2.87825 D35 -1.30265 0.00003 -0.00022 0.00131 0.00109 -1.30156 D36 0.76272 0.00004 -0.00026 0.00135 0.00109 0.76381 D37 -3.01590 0.00004 -0.00003 0.00131 0.00128 -3.01462 D38 0.12940 0.00004 -0.00021 0.00122 0.00101 0.13041 D39 -0.15372 0.00004 0.00102 0.00070 0.00173 -0.15199 D40 -2.34002 0.00006 0.00180 0.00264 0.00443 -2.33558 D41 2.98470 0.00004 0.00117 0.00079 0.00196 2.98667 D42 0.79841 0.00006 0.00195 0.00273 0.00467 0.80307 D43 -2.53225 -0.00001 -0.00088 0.00003 -0.00084 -2.53310 D44 -0.24245 -0.00001 0.00024 0.00011 0.00034 -0.24211 D45 0.61281 -0.00001 -0.00104 -0.00006 -0.00110 0.61171 D46 2.90261 -0.00001 0.00008 0.00002 0.00009 2.90270 Item Value Threshold Converged? Maximum Force 0.000280 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.009381 0.010000 YES RMS Displacement 0.002219 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4694 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0192 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0201 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0979 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1062 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0981 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1017 -DE/DX = 0.0 ! ! R10 R(4,5) 1.532 -DE/DX = 0.0 ! ! R11 R(4,16) 1.098 -DE/DX = 0.0 ! ! R12 R(4,17) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4526 -DE/DX = 0.0002 ! ! R14 R(5,18) 1.1043 -DE/DX = 0.0 ! ! R15 R(5,19) 1.1081 -DE/DX = 0.0 ! ! R16 R(6,7) 1.2797 -DE/DX = 0.0003 ! ! R17 R(7,8) 1.4015 -DE/DX = 0.0001 ! ! R18 R(7,9) 1.397 -DE/DX = -0.0001 ! ! R19 R(8,20) 1.0143 -DE/DX = 0.0001 ! ! R20 R(8,21) 1.0158 -DE/DX = 0.0 ! ! R21 R(9,22) 1.0137 -DE/DX = 0.0 ! ! R22 R(9,23) 1.0118 -DE/DX = 0.0 ! ! A1 A(2,1,10) 109.6714 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.1882 -DE/DX = 0.0 ! ! A3 A(10,1,11) 105.719 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.6569 -DE/DX = 0.0 ! ! A5 A(1,2,12) 107.5324 -DE/DX = 0.0 ! ! A6 A(1,2,13) 113.8721 -DE/DX = 0.0 ! ! A7 A(3,2,12) 109.1461 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.0515 -DE/DX = 0.0 ! ! A9 A(12,2,13) 106.4031 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.2359 -DE/DX = 0.0 ! ! A11 A(2,3,14) 108.2449 -DE/DX = 0.0 ! ! A12 A(2,3,15) 108.9472 -DE/DX = 0.0 ! ! A13 A(4,3,14) 110.5101 -DE/DX = 0.0 ! ! A14 A(4,3,15) 109.4194 -DE/DX = 0.0 ! ! A15 A(14,3,15) 106.2312 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.204 -DE/DX = 0.0 ! ! A17 A(3,4,16) 110.3646 -DE/DX = 0.0 ! ! A18 A(3,4,17) 110.0989 -DE/DX = 0.0 ! ! A19 A(5,4,16) 108.2483 -DE/DX = 0.0 ! ! A20 A(5,4,17) 108.4029 -DE/DX = 0.0 ! ! A21 A(16,4,17) 106.2581 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.4435 -DE/DX = 0.0 ! ! A23 A(4,5,18) 108.7511 -DE/DX = 0.0 ! ! A24 A(4,5,19) 108.4178 -DE/DX = 0.0 ! ! A25 A(6,5,18) 110.6985 -DE/DX = 0.0 ! ! A26 A(6,5,19) 112.3117 -DE/DX = 0.0 ! ! A27 A(18,5,19) 106.0566 -DE/DX = 0.0 ! ! A28 A(5,6,7) 119.2354 -DE/DX = 0.0001 ! ! A29 A(6,7,8) 120.0214 -DE/DX = 0.0 ! ! A30 A(6,7,9) 127.7703 -DE/DX = 0.0001 ! ! A31 A(8,7,9) 112.2081 -DE/DX = -0.0001 ! ! A32 A(7,8,20) 109.9735 -DE/DX = -0.0001 ! ! A33 A(7,8,21) 113.3971 -DE/DX = 0.0 ! ! A34 A(20,8,21) 111.2461 -DE/DX = 0.0 ! ! A35 A(7,9,22) 114.1504 -DE/DX = 0.0 ! ! A36 A(7,9,23) 114.6801 -DE/DX = 0.0 ! ! A37 A(22,9,23) 112.0402 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 178.8217 -DE/DX = 0.0 ! ! D2 D(10,1,2,12) 59.6982 -DE/DX = 0.0 ! ! D3 D(10,1,2,13) -57.9259 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -65.7714 -DE/DX = 0.0 ! ! D5 D(11,1,2,12) 175.1051 -DE/DX = 0.0 ! ! D6 D(11,1,2,13) 57.481 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.0291 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) -55.1398 -DE/DX = 0.0 ! ! D9 D(1,2,3,15) 59.969 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) -59.8854 -DE/DX = 0.0 ! ! D11 D(12,2,3,14) 63.0039 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 178.1127 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 55.9728 -DE/DX = 0.0 ! ! D14 D(13,2,3,14) 178.8621 -DE/DX = 0.0 ! ! D15 D(13,2,3,15) -66.0291 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -179.8849 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) -58.3826 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) 58.6068 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 58.4882 -DE/DX = 0.0 ! ! D20 D(14,3,4,16) 179.9906 -DE/DX = 0.0 ! ! D21 D(14,3,4,17) -63.0201 -DE/DX = 0.0 ! ! D22 D(15,3,4,5) -58.1472 -DE/DX = 0.0 ! ! D23 D(15,3,4,16) 63.3551 -DE/DX = 0.0 ! ! D24 D(15,3,4,17) -179.6555 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 178.9598 -DE/DX = 0.0 ! ! D26 D(3,4,5,18) 57.2986 -DE/DX = 0.0 ! ! D27 D(3,4,5,19) -57.5931 -DE/DX = 0.0 ! ! D28 D(16,4,5,6) 56.2752 -DE/DX = 0.0 ! ! D29 D(16,4,5,18) -65.386 -DE/DX = 0.0 ! ! D30 D(16,4,5,19) 179.7223 -DE/DX = 0.0 ! ! D31 D(17,4,5,6) -58.5834 -DE/DX = 0.0 ! ! D32 D(17,4,5,18) 179.7555 -DE/DX = 0.0 ! ! D33 D(17,4,5,19) 64.8637 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 164.861 -DE/DX = 0.0 ! ! D35 D(18,5,6,7) -74.6362 -DE/DX = 0.0 ! ! D36 D(19,5,6,7) 43.7006 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -172.7985 -DE/DX = 0.0 ! ! D38 D(5,6,7,9) 7.4141 -DE/DX = 0.0 ! ! D39 D(6,7,8,20) -8.8075 -DE/DX = 0.0 ! ! D40 D(6,7,8,21) -134.073 -DE/DX = 0.0001 ! ! D41 D(9,7,8,20) 171.011 -DE/DX = 0.0 ! ! D42 D(9,7,8,21) 45.7455 -DE/DX = 0.0001 ! ! D43 D(6,7,9,22) -145.0875 -DE/DX = 0.0 ! ! D44 D(6,7,9,23) -13.8915 -DE/DX = 0.0 ! ! D45 D(8,7,9,22) 35.1113 -DE/DX = 0.0 ! ! D46 D(8,7,9,23) 166.3073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469371 0.000000 3 C 2.466805 1.529761 0.000000 4 C 3.844105 2.556692 1.532071 0.000000 5 C 5.024622 3.926861 2.558068 1.531971 0.000000 6 N 6.259341 5.008439 3.827984 2.451840 1.452597 7 C 7.353746 6.176476 4.894648 3.637142 2.358728 8 N 8.551331 7.287678 6.121689 4.741095 3.656470 9 N 7.732711 6.741113 5.307846 4.346437 2.853656 10 H 1.019161 2.050842 3.353973 4.595838 5.891787 11 H 1.020077 2.045699 2.709423 4.133894 5.175129 12 H 2.082373 1.097864 2.155721 2.795314 4.219781 13 H 2.167590 1.106234 2.160716 2.766627 4.200030 14 H 2.657074 2.144250 1.098093 2.175305 2.806967 15 H 2.707415 2.155983 1.101670 2.164085 2.788870 16 H 4.168046 2.803049 2.173373 1.097971 2.146136 17 H 4.144861 2.800804 2.170248 1.098300 2.148385 18 H 5.135145 4.200590 2.772781 2.157308 1.104270 19 H 5.117420 4.199027 2.771304 2.155805 1.108099 20 H 8.501275 7.152967 6.140760 4.661241 3.847165 21 H 9.322328 8.092472 6.867611 5.536039 4.341004 22 H 8.523100 7.544542 6.129757 5.169125 3.727776 23 H 7.062787 6.203945 4.715218 4.002269 2.506854 6 7 8 9 10 6 N 0.000000 7 C 1.279744 0.000000 8 N 2.323107 1.401539 0.000000 9 N 2.404075 1.397040 2.322966 0.000000 10 H 7.045038 8.186359 9.325944 8.649273 0.000000 11 H 6.459960 7.530591 8.775660 7.834018 1.625593 12 H 5.144388 6.299159 7.306271 6.949979 2.365649 13 H 5.102603 6.343019 7.363661 7.051815 2.453875 14 H 4.150127 5.042223 6.314889 5.244593 3.593272 15 H 4.121079 5.113592 6.403738 5.382772 3.643733 16 H 2.653932 3.920336 4.867181 4.812928 4.798650 17 H 2.674550 3.804783 4.728147 4.638656 4.771578 18 H 2.112667 2.791693 4.120331 2.994699 6.050583 19 H 2.135437 2.623783 3.951148 2.704420 6.029671 20 H 2.398496 1.991037 1.014277 3.193371 9.200877 21 H 3.084325 2.031476 1.015814 2.510338 10.127050 22 H 3.186029 2.034239 2.461368 1.013703 9.434241 23 H 2.615418 2.038614 3.219649 1.011814 8.015748 11 12 13 14 15 11 H 0.000000 12 H 2.931489 0.000000 13 H 2.444719 1.764933 0.000000 14 H 3.017644 2.484029 3.058620 0.000000 15 H 2.519557 3.061537 2.519886 1.759478 0.000000 16 H 4.346408 3.141894 2.558544 3.085385 2.525912 17 H 4.660891 2.590759 3.095981 2.534283 3.076641 18 H 5.065779 4.738538 4.387879 3.112029 2.547448 19 H 5.341354 4.389519 4.722558 2.565534 3.099395 20 H 8.753750 7.126329 7.104346 6.471039 6.476108 21 H 9.469650 8.190844 8.136907 7.070507 7.028081 22 H 8.680484 7.663394 7.912233 5.958960 6.279189 23 H 7.137177 6.469833 6.623581 4.526608 4.739059 16 17 18 19 20 16 H 0.000000 17 H 1.756992 0.000000 18 H 2.499750 3.057478 0.000000 19 H 3.056099 2.495617 1.767535 0.000000 20 H 4.601807 4.573197 4.372330 4.338197 0.000000 21 H 5.606804 5.639160 4.600375 4.637641 1.675517 22 H 5.691578 5.317484 3.972867 3.412187 3.450088 23 H 4.621850 4.386484 2.550807 2.094078 4.002111 21 22 23 21 H 0.000000 22 H 2.522700 0.000000 23 H 3.505538 1.679627 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.600627 0.371359 -0.123985 2 6 0 -3.418207 -0.500886 -0.112917 3 6 0 -2.140191 0.324531 0.046864 4 6 0 -0.864964 -0.524111 0.017789 5 6 0 0.414284 0.302892 0.180663 6 7 0 1.581929 -0.561113 0.168998 7 6 0 2.740327 -0.044147 -0.000138 8 7 0 3.859880 -0.870968 -0.165305 9 7 0 3.074270 1.311709 -0.043206 10 1 0 -5.440877 -0.191355 -0.250562 11 1 0 -4.699408 0.813839 0.789804 12 1 0 -3.387825 -1.029043 -1.074911 13 1 0 -3.444637 -1.280939 0.671030 14 1 0 -2.117446 1.080564 -0.749191 15 1 0 -2.189266 0.879484 0.997283 16 1 0 -0.890129 -1.279017 0.814672 17 1 0 -0.801667 -1.077942 -0.928534 18 1 0 0.354748 0.865826 1.128805 19 1 0 0.445037 1.062607 -0.625420 20 1 0 3.607802 -1.836183 0.017925 21 1 0 4.657857 -0.586178 0.395056 22 1 0 3.823932 1.533914 -0.688362 23 1 0 2.286216 1.937835 -0.146674 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3920721 0.4514897 0.4283819 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34502 -14.33303 -14.30364 -14.28168 -10.27149 Alpha occ. eigenvalues -- -10.19720 -10.19704 -10.16915 -10.16546 -0.96590 Alpha occ. eigenvalues -- -0.86954 -0.86509 -0.85516 -0.76705 -0.69180 Alpha occ. eigenvalues -- -0.61457 -0.57805 -0.56744 -0.52283 -0.51566 Alpha occ. eigenvalues -- -0.47855 -0.46230 -0.45044 -0.44141 -0.42915 Alpha occ. eigenvalues -- -0.41272 -0.38685 -0.36616 -0.34652 -0.33334 Alpha occ. eigenvalues -- -0.32150 -0.31539 -0.26679 -0.23694 -0.22583 Alpha occ. eigenvalues -- -0.21688 Alpha virt. eigenvalues -- 0.05335 0.07172 0.08823 0.10353 0.11721 Alpha virt. eigenvalues -- 0.13034 0.13381 0.14765 0.15676 0.16615 Alpha virt. eigenvalues -- 0.17987 0.19110 0.20198 0.21368 0.22346 Alpha virt. eigenvalues -- 0.22981 0.23257 0.25990 0.26838 0.29829 Alpha virt. eigenvalues -- 0.31145 0.37485 0.43824 0.53229 0.55178 Alpha virt. eigenvalues -- 0.56036 0.57069 0.57885 0.61524 0.61807 Alpha virt. eigenvalues -- 0.62118 0.64241 0.66967 0.67434 0.69241 Alpha virt. eigenvalues -- 0.70137 0.71396 0.72099 0.73724 0.74922 Alpha virt. eigenvalues -- 0.77249 0.80368 0.81487 0.83137 0.83918 Alpha virt. eigenvalues -- 0.84529 0.86292 0.87917 0.89527 0.90102 Alpha virt. eigenvalues -- 0.91086 0.91463 0.92647 0.93693 0.94374 Alpha virt. eigenvalues -- 0.95183 0.96939 0.97843 0.98215 0.98657 Alpha virt. eigenvalues -- 1.01400 1.06144 1.08923 1.09481 1.12150 Alpha virt. eigenvalues -- 1.16643 1.29734 1.35437 1.37054 1.39363 Alpha virt. eigenvalues -- 1.41719 1.44019 1.47144 1.48102 1.49282 Alpha virt. eigenvalues -- 1.60513 1.61768 1.69945 1.75056 1.79503 Alpha virt. eigenvalues -- 1.81792 1.82235 1.85629 1.86919 1.90581 Alpha virt. eigenvalues -- 1.93025 1.94336 1.96772 1.98016 2.01473 Alpha virt. eigenvalues -- 2.02800 2.06808 2.07831 2.10798 2.15781 Alpha virt. eigenvalues -- 2.18662 2.21251 2.25101 2.25502 2.28227 Alpha virt. eigenvalues -- 2.31339 2.35919 2.37849 2.39887 2.43698 Alpha virt. eigenvalues -- 2.47330 2.50591 2.52508 2.59159 2.61861 Alpha virt. eigenvalues -- 2.64049 2.66307 2.71731 2.77578 2.79395 Alpha virt. eigenvalues -- 2.83557 3.04250 3.15822 3.78799 3.80560 Alpha virt. eigenvalues -- 3.86464 4.07475 4.17604 4.26081 4.33566 Alpha virt. eigenvalues -- 4.43880 4.56949 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.716582 2 C -0.132124 3 C -0.253384 4 C -0.251685 5 C -0.144130 6 N -0.468928 7 C 0.579487 8 N -0.751897 9 N -0.762964 10 H 0.292865 11 H 0.288804 12 H 0.137618 13 H 0.110260 14 H 0.141988 15 H 0.117932 16 H 0.137581 17 H 0.136218 18 H 0.126821 19 H 0.103678 20 H 0.329842 21 H 0.317198 22 H 0.327162 23 H 0.334240 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.134912 2 C 0.115753 3 C 0.006537 4 C 0.022113 5 C 0.086369 6 N -0.468928 7 C 0.579487 8 N -0.104858 9 N -0.101561 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2537.1659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2878 Y= 0.7414 Z= 0.8226 Tot= 1.6985 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H14N4\MILO\21-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\agmatine_3479\\0,1\N,3.5917884676,-2. 8968827002,-0.1617842966\C,3.1071651729,-1.5126849825,-0.071289062\C,1 .5802022494,-1.4800880394,0.0152543672\C,1.0077339386,-0.0598170904,0. 0637540015\C,-0.521292082,-0.0280570417,0.153237268\N,-0.9972370316,1. 342713227,0.2203361879\C,-2.235447263,1.5855815485,0.0068049624\N,-2.6 850246896,2.9100587523,-0.0823652296\N,-3.2723393124,0.6638125845,-0.1 572585827\H,4.6080655602,-2.9002543052,-0.2383285751\H,3.3785809265,-3 .384331057,0.7085563651\H,3.4274423566,-0.9899336367,-0.9820355243\H,3 .5292471578,-0.945287911,0.7793931185\H,1.1752907662,-2.028935535,-0.8 453386926\H,1.2608292595,-2.0345576151,0.9120496149\H,1.4139673281,0.4 866742551,0.9250678292\H,1.3145410226,0.5014661253,-0.829046742\H,-0.8 364171273,-0.5948269005,1.047037957\H,-0.934383925,-0.5746534196,-0.71 76645776\H,-1.9426358759,3.5467667371,0.1863707056\H,-3.5315073931,3.0 854956586,0.4510823372\H,-3.98370977,0.9532139206,-0.8189178278\H,-2.9 697944205,-0.288355729,-0.317291763\\Version=IA64L-G03RevC.02\State=1- A\HF=-417.9552987\RMSD=4.064e-09\RMSF=6.561e-05\Dipole=-0.5983186,0.02 27101,0.2967558\PG=C01 [X(C5H14N4)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 9 minutes 25.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 14:34:29 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12252.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 14518. 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 21-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 ------------------------------------------------- ------------- agmatine_3479 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,3.5917884676,-2.8968827002,-0.1617842966 C,0,3.1071651729,-1.5126849825,-0.071289062 C,0,1.5802022494,-1.4800880394,0.0152543672 C,0,1.0077339386,-0.0598170904,0.0637540015 C,0,-0.521292082,-0.0280570417,0.153237268 N,0,-0.9972370316,1.342713227,0.2203361879 C,0,-2.235447263,1.5855815485,0.0068049624 N,0,-2.6850246896,2.9100587523,-0.0823652296 N,0,-3.2723393124,0.6638125845,-0.1572585827 H,0,4.6080655602,-2.9002543052,-0.2383285751 H,0,3.3785809265,-3.384331057,0.7085563651 H,0,3.4274423566,-0.9899336367,-0.9820355243 H,0,3.5292471578,-0.945287911,0.7793931185 H,0,1.1752907662,-2.028935535,-0.8453386926 H,0,1.2608292595,-2.0345576151,0.9120496149 H,0,1.4139673281,0.4866742551,0.9250678292 H,0,1.3145410226,0.5014661253,-0.829046742 H,0,-0.8364171273,-0.5948269005,1.047037957 H,0,-0.934383925,-0.5746534196,-0.7176645776 H,0,-1.9426358759,3.5467667371,0.1863707056 H,0,-3.5315073931,3.0854956586,0.4510823372 H,0,-3.98370977,0.9532139206,-0.8189178278 H,0,-2.9697944205,-0.288355729,-0.317291763 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469371 0.000000 3 C 2.466805 1.529761 0.000000 4 C 3.844105 2.556692 1.532071 0.000000 5 C 5.024622 3.926861 2.558068 1.531971 0.000000 6 N 6.259341 5.008439 3.827984 2.451840 1.452597 7 C 7.353746 6.176476 4.894648 3.637142 2.358728 8 N 8.551331 7.287678 6.121689 4.741095 3.656470 9 N 7.732711 6.741113 5.307846 4.346437 2.853656 10 H 1.019161 2.050842 3.353973 4.595838 5.891787 11 H 1.020077 2.045699 2.709423 4.133894 5.175129 12 H 2.082373 1.097864 2.155721 2.795314 4.219781 13 H 2.167590 1.106234 2.160716 2.766627 4.200030 14 H 2.657074 2.144250 1.098093 2.175305 2.806967 15 H 2.707415 2.155983 1.101670 2.164085 2.788870 16 H 4.168046 2.803049 2.173373 1.097971 2.146136 17 H 4.144861 2.800804 2.170248 1.098300 2.148385 18 H 5.135145 4.200590 2.772781 2.157308 1.104270 19 H 5.117420 4.199027 2.771304 2.155805 1.108099 20 H 8.501275 7.152967 6.140760 4.661241 3.847165 21 H 9.322328 8.092472 6.867611 5.536039 4.341004 22 H 8.523100 7.544542 6.129757 5.169125 3.727776 23 H 7.062787 6.203945 4.715218 4.002269 2.506854 6 7 8 9 10 6 N 0.000000 7 C 1.279744 0.000000 8 N 2.323107 1.401539 0.000000 9 N 2.404075 1.397040 2.322966 0.000000 10 H 7.045038 8.186359 9.325944 8.649273 0.000000 11 H 6.459960 7.530591 8.775660 7.834018 1.625593 12 H 5.144388 6.299159 7.306271 6.949979 2.365649 13 H 5.102603 6.343019 7.363661 7.051815 2.453875 14 H 4.150127 5.042223 6.314889 5.244593 3.593272 15 H 4.121079 5.113592 6.403738 5.382772 3.643733 16 H 2.653932 3.920336 4.867181 4.812928 4.798650 17 H 2.674550 3.804783 4.728147 4.638656 4.771578 18 H 2.112667 2.791693 4.120331 2.994699 6.050583 19 H 2.135437 2.623783 3.951148 2.704420 6.029671 20 H 2.398496 1.991037 1.014277 3.193371 9.200877 21 H 3.084325 2.031476 1.015814 2.510338 10.127050 22 H 3.186029 2.034239 2.461368 1.013703 9.434241 23 H 2.615418 2.038614 3.219649 1.011814 8.015748 11 12 13 14 15 11 H 0.000000 12 H 2.931489 0.000000 13 H 2.444719 1.764933 0.000000 14 H 3.017644 2.484029 3.058620 0.000000 15 H 2.519557 3.061537 2.519886 1.759478 0.000000 16 H 4.346408 3.141894 2.558544 3.085385 2.525912 17 H 4.660891 2.590759 3.095981 2.534283 3.076641 18 H 5.065779 4.738538 4.387879 3.112029 2.547448 19 H 5.341354 4.389519 4.722558 2.565534 3.099395 20 H 8.753750 7.126329 7.104346 6.471039 6.476108 21 H 9.469650 8.190844 8.136907 7.070507 7.028081 22 H 8.680484 7.663394 7.912233 5.958960 6.279189 23 H 7.137177 6.469833 6.623581 4.526608 4.739059 16 17 18 19 20 16 H 0.000000 17 H 1.756992 0.000000 18 H 2.499750 3.057478 0.000000 19 H 3.056099 2.495617 1.767535 0.000000 20 H 4.601807 4.573197 4.372330 4.338197 0.000000 21 H 5.606804 5.639160 4.600375 4.637641 1.675517 22 H 5.691578 5.317484 3.972867 3.412187 3.450088 23 H 4.621850 4.386484 2.550807 2.094078 4.002111 21 22 23 21 H 0.000000 22 H 2.522700 0.000000 23 H 3.505538 1.679627 0.000000 Framework group C1[X(C5H14N4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.600627 0.371359 -0.123985 2 6 0 -3.418207 -0.500886 -0.112917 3 6 0 -2.140191 0.324531 0.046864 4 6 0 -0.864964 -0.524111 0.017789 5 6 0 0.414284 0.302892 0.180663 6 7 0 1.581929 -0.561113 0.168998 7 6 0 2.740327 -0.044147 -0.000138 8 7 0 3.859880 -0.870968 -0.165305 9 7 0 3.074270 1.311709 -0.043206 10 1 0 -5.440877 -0.191355 -0.250562 11 1 0 -4.699408 0.813839 0.789804 12 1 0 -3.387825 -1.029043 -1.074911 13 1 0 -3.444637 -1.280939 0.671030 14 1 0 -2.117446 1.080564 -0.749191 15 1 0 -2.189266 0.879484 0.997283 16 1 0 -0.890129 -1.279017 0.814672 17 1 0 -0.801667 -1.077942 -0.928534 18 1 0 0.354748 0.865826 1.128805 19 1 0 0.445037 1.062607 -0.625420 20 1 0 3.607802 -1.836183 0.017925 21 1 0 4.657857 -0.586178 0.395056 22 1 0 3.823932 1.533914 -0.688362 23 1 0 2.286216 1.937835 -0.146674 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3920721 0.4514897 0.4283819 151 basis functions, 219 primitive gaussians, 151 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.7567226452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) SCF Done: E(RPBE+HF-PBE) = -415.241673550 A.U. after 11 cycles Convg = 0.5575D-08 -V/T = 2.0089 S**2 = 0.0000 NROrb= 151 NOA= 36 NOB= 36 NVA= 115 NVB= 115 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 = 244.0367 Anisotropy = 33.0307 XX= 261.3689 YX= 3.4167 ZX= 12.1604 XY= -5.2213 YY= 240.5160 ZY= 17.0883 XZ= 10.0664 YZ= 18.2178 ZZ= 230.2251 Eigenvalues: 215.0249 251.0279 266.0572 2 C Isotropic = 163.9507 Anisotropy = 37.3275 XX= 184.7266 YX= -13.4012 ZX= -3.0019 XY= -7.0467 YY= 163.1445 ZY= -1.9556 XZ= -1.7934 YZ= -3.3537 ZZ= 143.9809 Eigenvalues: 143.2366 159.7797 188.8357 3 C Isotropic = 177.1022 Anisotropy = 30.5237 XX= 197.3635 YX= -0.3364 ZX= 0.1596 XY= 0.7715 YY= 175.6461 ZY= 0.8359 XZ= 3.4843 YZ= 0.7776 ZZ= 158.2969 Eigenvalues: 158.1759 175.6794 197.4513 4 C Isotropic = 176.9501 Anisotropy = 31.7179 XX= 197.8337 YX= -2.5916 ZX= 1.5407 XY= -1.5537 YY= 175.6628 ZY= 2.5139 XZ= 2.3665 YZ= 3.3558 ZZ= 157.3537 Eigenvalues: 156.7710 175.9839 198.0954 5 C Isotropic = 161.5223 Anisotropy = 40.7581 XX= 185.6695 YX= -13.6877 ZX= 2.3392 XY= -5.5055 YY= 156.9027 ZY= 0.6972 XZ= 3.1470 YZ= 1.2833 ZZ= 141.9946 Eigenvalues: 141.6324 154.2401 188.6944 6 N Isotropic = 93.1858 Anisotropy = 226.3068 XX= -15.5972 YX= 56.7859 ZX= 18.1018 XY= 65.2880 YY= 55.4080 ZY= 10.2208 XZ= 40.9063 YZ= 1.7507 ZZ= 239.7467 Eigenvalues: -52.4689 87.9694 244.0570 7 C Isotropic = 76.4799 Anisotropy = 89.8311 XX= 82.9262 YX= 56.9076 ZX= 2.3551 XY= 22.6865 YY= 10.7851 ZY= 2.8187 XZ= 9.3061 YZ= -12.5331 ZZ= 135.7283 Eigenvalues: -7.1797 100.2520 136.3672 8 N Isotropic = 211.1819 Anisotropy = 95.2431 XX= 220.7697 YX= -62.3460 ZX= -6.1851 XY= -39.3195 YY= 225.5409 ZY= -7.6126 XZ= -7.8133 YZ= 14.8189 ZZ= 187.2350 Eigenvalues: 171.8203 187.0480 274.6773 9 N Isotropic = 216.2779 Anisotropy = 58.2720 XX= 169.1013 YX= 30.1617 ZX= 13.6466 XY= -7.9799 YY= 253.2009 ZY= -1.3257 XZ= -15.4171 YZ= -5.9697 ZZ= 226.5315 Eigenvalues: 167.6604 226.0474 255.1259 10 H Isotropic = 32.0611 Anisotropy = 16.8114 XX= 41.2010 YX= 5.3228 ZX= 3.1488 XY= 3.4072 YY= 29.3918 ZY= 2.8197 XZ= 1.9709 YZ= 2.8217 ZZ= 25.5907 Eigenvalues: 24.0866 28.8280 43.2687 11 H Isotropic = 32.5953 Anisotropy = 12.6975 XX= 32.4832 YX= -2.8753 ZX= -2.3836 XY= -1.8306 YY= 30.2249 ZY= 7.4036 XZ= -1.7075 YZ= 6.4395 ZZ= 35.0776 Eigenvalues: 25.2350 31.4906 41.0602 12 H Isotropic = 29.3798 Anisotropy = 6.8758 XX= 29.9554 YX= -0.5487 ZX= -0.1642 XY= -0.7014 YY= 28.4803 ZY= 5.2725 XZ= 1.5101 YZ= 4.3894 ZZ= 29.7037 Eigenvalues: 24.0803 30.0954 33.9637 13 H Isotropic = 29.3058 Anisotropy = 7.4151 XX= 30.1968 YX= -0.6422 ZX= -0.2658 XY= -0.1992 YY= 31.2226 ZY= -5.2964 XZ= -0.9702 YZ= -4.3903 ZZ= 26.4982 Eigenvalues: 23.3897 30.2786 34.2493 14 H Isotropic = 30.3478 Anisotropy = 7.0055 XX= 30.8953 YX= 0.3325 ZX= 0.1206 XY= -0.2974 YY= 31.1107 ZY= -5.4038 XZ= 0.0855 YZ= -4.2633 ZZ= 29.0373 Eigenvalues: 25.1291 30.8961 35.0181 15 H Isotropic = 30.8609 Anisotropy = 6.5003 XX= 31.9758 YX= -0.2522 ZX= -0.6177 XY= -0.7913 YY= 29.3953 ZY= 5.0838 XZ= -0.2390 YZ= 4.2503 ZZ= 31.2117 Eigenvalues: 25.5463 31.8421 35.1945 16 H Isotropic = 30.1545 Anisotropy = 7.1508 XX= 30.7901 YX= -0.2067 ZX= 0.6310 XY= -0.2959 YY= 31.4173 ZY= -5.3653 XZ= 0.0132 YZ= -4.2225 ZZ= 28.2561 Eigenvalues: 24.7868 30.7550 34.9217 17 H Isotropic = 30.4593 Anisotropy = 7.2058 XX= 31.1604 YX= -0.1955 ZX= -0.9752 XY= -0.6106 YY= 29.3611 ZY= 5.3336 XZ= 0.4060 YZ= 4.7532 ZZ= 30.8565 Eigenvalues: 25.0079 31.1068 35.2632 18 H Isotropic = 29.0795 Anisotropy = 6.2661 XX= 30.9655 YX= -0.4273 ZX= -0.2905 XY= -0.3570 YY= 27.0118 ZY= 4.9979 XZ= -0.6597 YZ= 4.6531 ZZ= 29.2612 Eigenvalues: 23.1816 30.8000 33.2569 19 H Isotropic = 29.2556 Anisotropy = 4.4202 XX= 32.1874 YX= -0.3051 ZX= 0.2851 XY= 0.7116 YY= 29.0794 ZY= -4.2405 XZ= 0.1495 YZ= -3.5977 ZZ= 26.5001 Eigenvalues: 23.6538 31.9107 32.2024 20 H Isotropic = 29.6752 Anisotropy = 13.4728 XX= 26.5700 YX= -2.1403 ZX= 0.4152 XY= 0.9791 YY= 38.5894 ZY= -0.6862 XZ= 0.7619 YZ= -0.7904 ZZ= 23.8663 Eigenvalues: 23.7189 26.6497 38.6571 21 H Isotropic = 29.8397 Anisotropy = 12.9629 XX= 36.1088 YX= -0.0337 ZX= 4.5797 XY= -0.6425 YY= 27.4450 ZY= -0.4535 XZ= 6.2985 YZ= 0.5421 ZZ= 25.9653 Eigenvalues: 23.5923 27.4452 38.4816 22 H Isotropic = 29.5473 Anisotropy = 14.2322 XX= 31.6307 YX= 3.4769 ZX= -4.6775 XY= 3.3781 YY= 28.5312 ZY= -3.6509 XZ= -7.5815 YZ= -4.6580 ZZ= 28.4799 Eigenvalues: 23.2816 26.3248 39.0354 23 H Isotropic = 29.1422 Anisotropy = 12.3644 XX= 31.4639 YX= -2.6960 ZX= -0.5786 XY= -5.3545 YY= 34.6094 ZY= -1.3464 XZ= 0.3959 YZ= -0.3641 ZZ= 21.3532 Eigenvalues: 21.2847 28.7568 37.3851 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32341 -14.31044 -14.27908 -14.26469 -10.25934 Alpha occ. eigenvalues -- -10.18854 -10.18522 -10.15784 -10.15398 -0.99867 Alpha occ. eigenvalues -- -0.89597 -0.88935 -0.88699 -0.79485 -0.71652 Alpha occ. eigenvalues -- -0.63328 -0.59334 -0.58269 -0.53400 -0.52963 Alpha occ. eigenvalues -- -0.49045 -0.47563 -0.45979 -0.45363 -0.44145 Alpha occ. eigenvalues -- -0.42675 -0.39956 -0.37801 -0.35521 -0.34475 Alpha occ. eigenvalues -- -0.33347 -0.31878 -0.26398 -0.23385 -0.21924 Alpha occ. eigenvalues -- -0.21582 Alpha virt. eigenvalues -- 0.07197 0.11252 0.13007 0.14111 0.15679 Alpha virt. eigenvalues -- 0.16399 0.17395 0.18603 0.19699 0.20542 Alpha virt. eigenvalues -- 0.21657 0.22397 0.23403 0.24771 0.25469 Alpha virt. eigenvalues -- 0.26142 0.26792 0.28233 0.30681 0.32942 Alpha virt. eigenvalues -- 0.34788 0.42541 0.51452 0.70347 0.70521 Alpha virt. eigenvalues -- 0.71656 0.74455 0.75684 0.77807 0.78101 Alpha virt. eigenvalues -- 0.79477 0.81385 0.85150 0.87181 0.88602 Alpha virt. eigenvalues -- 0.93689 0.94008 0.96306 0.97541 0.99272 Alpha virt. eigenvalues -- 1.00074 1.01958 1.04970 1.06021 1.09184 Alpha virt. eigenvalues -- 1.10456 1.11407 1.11957 1.13111 1.13788 Alpha virt. eigenvalues -- 1.15290 1.16101 1.18122 1.22041 1.22761 Alpha virt. eigenvalues -- 1.26879 1.28098 1.29182 1.32719 1.35514 Alpha virt. eigenvalues -- 1.37207 1.41803 1.44138 1.45818 1.63688 Alpha virt. eigenvalues -- 1.71994 1.88931 1.96327 1.96798 1.99704 Alpha virt. eigenvalues -- 2.00014 2.01069 2.03992 2.04138 2.05093 Alpha virt. eigenvalues -- 2.08828 2.11891 2.15086 2.17317 2.20415 Alpha virt. eigenvalues -- 2.22357 2.23348 2.25117 2.27607 2.28278 Alpha virt. eigenvalues -- 2.33240 2.34586 2.37157 2.38300 2.41309 Alpha virt. eigenvalues -- 2.42478 2.48249 2.49483 2.53850 2.56477 Alpha virt. eigenvalues -- 2.60254 2.61165 2.62026 2.63083 2.64274 Alpha virt. eigenvalues -- 2.66021 2.69655 2.70355 2.71210 2.74239 Alpha virt. eigenvalues -- 2.82839 2.85454 2.88431 2.89491 2.89905 Alpha virt. eigenvalues -- 2.93406 2.96253 2.98726 3.06847 3.16872 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.505749 2 C -0.142551 3 C -0.308378 4 C -0.297650 5 C -0.132064 6 N -0.587864 7 C 0.691668 8 N -0.564183 9 N -0.569899 10 H 0.183538 11 H 0.179959 12 H 0.159529 13 H 0.117500 14 H 0.163403 15 H 0.138227 16 H 0.160914 17 H 0.158865 18 H 0.148782 19 H 0.116077 20 H 0.229137 21 H 0.211846 22 H 0.224596 23 H 0.224295 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.142252 2 C 0.134478 3 C -0.006748 4 C 0.022129 5 C 0.132795 6 N -0.587864 7 C 0.691668 8 N -0.123200 9 N -0.121008 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2535.8477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2385 Y= 0.8385 Z= 0.8343 Tot= 1.7126 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H14N4\MILO\21-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\agmatine_3479\\0,1\N,0 ,3.5917884676,-2.8968827002,-0.1617842966\C,0,3.1071651729,-1.51268498 25,-0.071289062\C,0,1.5802022494,-1.4800880394,0.0152543672\C,0,1.0077 339386,-0.0598170904,0.0637540015\C,0,-0.521292082,-0.0280570417,0.153 237268\N,0,-0.9972370316,1.342713227,0.2203361879\C,0,-2.235447263,1.5 855815485,0.0068049624\N,0,-2.6850246896,2.9100587523,-0.0823652296\N, 0,-3.2723393124,0.6638125845,-0.1572585827\H,0,4.6080655602,-2.9002543 052,-0.2383285751\H,0,3.3785809265,-3.384331057,0.7085563651\H,0,3.427 4423566,-0.9899336367,-0.9820355243\H,0,3.5292471578,-0.945287911,0.77 93931185\H,0,1.1752907662,-2.028935535,-0.8453386926\H,0,1.2608292595, -2.0345576151,0.9120496149\H,0,1.4139673281,0.4866742551,0.9250678292\ H,0,1.3145410226,0.5014661253,-0.829046742\H,0,-0.8364171273,-0.594826 9005,1.047037957\H,0,-0.934383925,-0.5746534196,-0.7176645776\H,0,-1.9 426358759,3.5467667371,0.1863707056\H,0,-3.5315073931,3.0854956586,0.4 510823372\H,0,-3.98370977,0.9532139206,-0.8189178278\H,0,-2.9697944205 ,-0.288355729,-0.317291763\\Version=IA64L-G03RevC.02\State=1-A\HF=-415 .2416735\RMSD=5.575e-09\Dipole=-0.6040391,-0.019971,0.2978926\PG=C01 [ X(C5H14N4)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 54.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 14:35:25 2006.