Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-25000.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 25001. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- creatinine_4049 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.0623 1.5373 -0.7311 C 1.3873 -0.3504 0.1192 C 0.911 -1.642 0.5124 C -0.7935 -0.4835 0.3005 N -2.0478 -0.2153 0.3693 N -0.3559 -1.6336 0.6413 N 0.1704 0.2919 -0.094 O 1.6121 -2.6224 0.7141 H 0.8895 2.201 -0.4694 H -0.8605 2.0689 -0.4898 H 0.0847 1.38 -1.8122 H 1.9598 0.115 0.9286 H 1.9957 -0.414 -0.788 H -2.6549 -0.8743 0.6386 H -2.3602 0.6413 0.1607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.4031 estimate D2E/DX2 ! ! R2 R(1,9) 1.0924 estimate D2E/DX2 ! ! R3 R(1,10) 1.092 estimate D2E/DX2 ! ! R4 R(1,11) 1.0927 estimate D2E/DX2 ! ! R5 R(2,3) 1.4317 estimate D2E/DX2 ! ! R6 R(2,7) 1.3924 estimate D2E/DX2 ! ! R7 R(2,12) 1.0952 estimate D2E/DX2 ! ! R8 R(2,13) 1.0942 estimate D2E/DX2 ! ! R9 R(3,6) 1.2735 estimate D2E/DX2 ! ! R10 R(3,8) 1.2221 estimate D2E/DX2 ! ! R11 R(4,5) 1.2845 estimate D2E/DX2 ! ! R12 R(4,6) 1.2769 estimate D2E/DX2 ! ! R13 R(4,7) 1.2985 estimate D2E/DX2 ! ! R14 R(5,14) 0.9356 estimate D2E/DX2 ! ! R15 R(5,15) 0.9353 estimate D2E/DX2 ! ! A1 A(7,1,9) 111.8501 estimate D2E/DX2 ! ! A2 A(7,1,10) 113.384 estimate D2E/DX2 ! ! A3 A(7,1,11) 108.6565 estimate D2E/DX2 ! ! A4 A(9,1,10) 106.9309 estimate D2E/DX2 ! ! A5 A(9,1,11) 107.9971 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.8204 estimate D2E/DX2 ! ! A7 A(3,2,7) 99.6397 estimate D2E/DX2 ! ! A8 A(3,2,12) 110.7505 estimate D2E/DX2 ! ! A9 A(3,2,13) 111.1162 estimate D2E/DX2 ! ! A10 A(7,2,12) 111.9611 estimate D2E/DX2 ! ! A11 A(7,2,13) 112.6939 estimate D2E/DX2 ! ! A12 A(12,2,13) 110.2913 estimate D2E/DX2 ! ! A13 A(2,3,6) 110.6599 estimate D2E/DX2 ! ! A14 A(2,3,8) 125.3261 estimate D2E/DX2 ! ! A15 A(6,3,8) 124.0098 estimate D2E/DX2 ! ! A16 A(5,4,6) 120.5595 estimate D2E/DX2 ! ! A17 A(5,4,7) 128.0594 estimate D2E/DX2 ! ! A18 A(6,4,7) 111.3809 estimate D2E/DX2 ! ! A19 A(4,5,14) 120.1307 estimate D2E/DX2 ! ! A20 A(4,5,15) 120.359 estimate D2E/DX2 ! ! A21 A(14,5,15) 119.5065 estimate D2E/DX2 ! ! A22 A(3,6,4) 108.6553 estimate D2E/DX2 ! ! A23 A(1,7,2) 123.1138 estimate D2E/DX2 ! ! A24 A(1,7,4) 127.6495 estimate D2E/DX2 ! ! A25 A(2,7,4) 109.0736 estimate D2E/DX2 ! ! D1 D(9,1,7,2) -36.918 estimate D2E/DX2 ! ! D2 D(9,1,7,4) 148.2422 estimate D2E/DX2 ! ! D3 D(10,1,7,2) -157.9304 estimate D2E/DX2 ! ! D4 D(10,1,7,4) 27.2298 estimate D2E/DX2 ! ! D5 D(11,1,7,2) 82.208 estimate D2E/DX2 ! ! D6 D(11,1,7,4) -92.6319 estimate D2E/DX2 ! ! D7 D(7,2,3,6) -6.7637 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 173.9675 estimate D2E/DX2 ! ! D9 D(12,2,3,6) 111.2705 estimate D2E/DX2 ! ! D10 D(12,2,3,8) -67.9983 estimate D2E/DX2 ! ! D11 D(13,2,3,6) -125.7825 estimate D2E/DX2 ! ! D12 D(13,2,3,8) 54.9487 estimate D2E/DX2 ! ! D13 D(3,2,7,1) -168.2226 estimate D2E/DX2 ! ! D14 D(3,2,7,4) 7.4562 estimate D2E/DX2 ! ! D15 D(12,2,7,1) 74.6494 estimate D2E/DX2 ! ! D16 D(12,2,7,4) -109.6718 estimate D2E/DX2 ! ! D17 D(13,2,7,1) -50.3755 estimate D2E/DX2 ! ! D18 D(13,2,7,4) 125.3033 estimate D2E/DX2 ! ! D19 D(2,3,6,4) 3.6398 estimate D2E/DX2 ! ! D20 D(8,3,6,4) -177.0798 estimate D2E/DX2 ! ! D21 D(6,4,5,14) -2.4167 estimate D2E/DX2 ! ! D22 D(6,4,5,15) 176.8697 estimate D2E/DX2 ! ! D23 D(7,4,5,14) 177.4397 estimate D2E/DX2 ! ! D24 D(7,4,5,15) -3.274 estimate D2E/DX2 ! ! D25 D(5,4,6,3) -178.6085 estimate D2E/DX2 ! ! D26 D(7,4,6,3) 1.5129 estimate D2E/DX2 ! ! D27 D(5,4,7,1) -10.5809 estimate D2E/DX2 ! ! D28 D(5,4,7,2) 173.991 estimate D2E/DX2 ! ! D29 D(6,4,7,1) 169.2864 estimate D2E/DX2 ! ! D30 D(6,4,7,2) -6.1418 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.458057 0.000000 3 C 3.517745 1.431677 0.000000 4 C 2.424917 2.192367 2.071797 0.000000 5 N 2.955505 3.446841 3.287925 1.284497 0.000000 6 N 3.480371 2.226643 1.273468 1.276859 2.224429 7 N 1.403069 1.392426 2.157818 1.298452 2.322135 8 O 4.668360 2.359327 1.222051 3.245438 4.394074 9 H 1.092357 2.665314 3.966490 3.260640 3.894824 10 H 1.091963 3.358050 4.232422 2.672790 2.713909 11 H 1.092713 2.901957 3.901156 2.950825 3.442598 12 H 2.894486 1.095209 2.088122 2.886758 4.059898 13 H 2.747516 1.094170 2.091793 2.994879 4.210548 14 H 3.882663 4.108969 3.649785 1.931799 0.935614 15 H 2.732513 3.876719 4.004735 1.933719 0.935346 6 7 8 9 10 6 N 0.000000 7 N 2.127254 0.000000 8 O 2.203645 3.350324 0.000000 9 H 4.181965 2.074293 5.018766 0.000000 10 H 3.904166 2.092162 5.437961 1.755097 0.000000 11 H 3.910956 2.035563 4.973364 1.767726 1.765426 12 H 2.915923 2.068564 2.767718 2.729715 3.712637 13 H 3.010041 2.076452 2.698237 2.857168 3.796261 14 H 2.421145 3.143095 4.611816 4.821608 3.627063 15 H 3.069750 2.567273 5.170798 3.659268 2.170321 11 12 13 14 15 11 H 0.000000 12 H 3.553619 0.000000 13 H 2.814133 1.796621 0.000000 14 H 4.312041 4.728453 4.886220 0.000000 15 H 3.227313 4.419170 4.581218 1.616255 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850619 -1.315477 0.109734 2 6 0 0.588600 -1.158162 -0.150094 3 6 0 1.408108 0.005319 0.006162 4 6 0 -0.536848 0.718677 -0.018509 5 7 0 -1.460967 1.610692 -0.034191 6 7 0 0.692942 1.058739 0.029896 7 7 0 -0.670263 -0.572655 -0.043817 8 8 0 2.627154 0.004681 0.091812 9 1 0 -1.825313 -2.242822 -0.467011 10 1 0 -2.746991 -0.773499 -0.198748 11 1 0 -1.964357 -1.576940 1.164591 12 1 0 0.746309 -1.614715 -1.133033 13 1 0 0.783485 -1.886921 0.642458 14 1 0 -1.239184 2.517779 0.023937 15 1 0 -2.358605 1.360092 -0.113672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0070289 2.0029890 1.3639578 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.7915775265 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -396.067204547 A.U. after 15 cycles Convg = 0.5164D-08 -V/T = 2.0049 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.06089 -14.37560 -14.37126 -14.26580 -10.29253 Alpha occ. eigenvalues -- -10.24580 -10.22960 -10.21488 -1.07791 -0.98771 Alpha occ. eigenvalues -- -0.96560 -0.89878 -0.76528 -0.73187 -0.64713 Alpha occ. eigenvalues -- -0.61317 -0.56042 -0.53189 -0.52618 -0.49069 Alpha occ. eigenvalues -- -0.44809 -0.44570 -0.42848 -0.41701 -0.36808 Alpha occ. eigenvalues -- -0.33941 -0.28033 -0.25605 -0.21319 -0.20433 Alpha virt. eigenvalues -- 0.01584 0.05019 0.09118 0.10902 0.12053 Alpha virt. eigenvalues -- 0.12868 0.14722 0.16998 0.17523 0.19430 Alpha virt. eigenvalues -- 0.21981 0.27950 0.31905 0.34438 0.37046 Alpha virt. eigenvalues -- 0.42465 0.44958 0.48768 0.49516 0.55891 Alpha virt. eigenvalues -- 0.57877 0.58188 0.60606 0.62619 0.63627 Alpha virt. eigenvalues -- 0.66847 0.69441 0.70877 0.73541 0.74639 Alpha virt. eigenvalues -- 0.75892 0.77776 0.81235 0.83307 0.83725 Alpha virt. eigenvalues -- 0.85298 0.88133 0.88881 0.90792 0.92731 Alpha virt. eigenvalues -- 0.93464 0.94368 0.96980 0.98355 1.05832 Alpha virt. eigenvalues -- 1.09324 1.14153 1.15913 1.22868 1.25682 Alpha virt. eigenvalues -- 1.29705 1.31725 1.36535 1.40108 1.41556 Alpha virt. eigenvalues -- 1.48914 1.57047 1.60161 1.61551 1.65289 Alpha virt. eigenvalues -- 1.76553 1.79729 1.81082 1.85387 1.85649 Alpha virt. eigenvalues -- 1.90404 1.93360 1.96551 2.02015 2.03201 Alpha virt. eigenvalues -- 2.05548 2.09806 2.12533 2.14890 2.19827 Alpha virt. eigenvalues -- 2.23782 2.24219 2.32370 2.34893 2.38164 Alpha virt. eigenvalues -- 2.40877 2.44304 2.51437 2.59438 2.63504 Alpha virt. eigenvalues -- 2.67727 2.68721 2.72207 2.74430 2.77925 Alpha virt. eigenvalues -- 2.82877 2.98998 3.10611 3.14789 3.30793 Alpha virt. eigenvalues -- 3.44075 3.91256 4.06564 4.13666 4.18945 Alpha virt. eigenvalues -- 4.35438 4.37610 4.47178 4.82772 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.340739 2 C -0.226334 3 C 0.489567 4 C 0.719169 5 N -0.749015 6 N -0.497739 7 N -0.418963 8 O -0.535295 9 H 0.177263 10 H 0.152762 11 H 0.169474 12 H 0.183080 13 H 0.179646 14 H 0.361533 15 H 0.335591 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.158760 2 C 0.136392 3 C 0.489567 4 C 0.719169 5 N -0.051891 6 N -0.497739 7 N -0.418963 8 O -0.535295 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 859.9018 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3084 Y= -1.4004 Z= -0.3992 Tot= 8.4351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.116579811 RMS 0.029909983 Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01651 0.01935 0.02073 0.02102 0.03011 Eigenvalues --- 0.03149 0.03220 0.03220 0.06509 0.07465 Eigenvalues --- 0.07900 0.08028 0.08510 0.09507 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.23796 Eigenvalues --- 0.24840 0.24934 0.24998 0.25000 0.34218 Eigenvalues --- 0.34335 0.34501 0.34542 0.34587 0.38619 Eigenvalues --- 0.44448 0.45116 0.61067 0.61133 0.62162 Eigenvalues --- 0.69257 0.71689 0.72914 0.944801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=5.704D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.622D-01. Angle between NR and scaled steps= 30.00 degrees. Angle between quadratic step and forces= 12.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05711993 RMS(Int)= 0.00055086 Iteration 2 RMS(Cart)= 0.00086360 RMS(Int)= 0.00010508 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00010508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65142 0.03753 0.00000 0.05262 0.05262 2.70403 R2 2.06426 0.00199 0.00000 0.00328 0.00328 2.06753 R3 2.06351 0.00269 0.00000 0.00442 0.00442 2.06793 R4 2.06493 0.00666 0.00000 0.01097 0.01097 2.07589 R5 2.70548 0.08496 0.00000 0.12392 0.12409 2.82957 R6 2.63130 0.05863 0.00000 0.07421 0.07407 2.70537 R7 2.06964 0.00340 0.00000 0.00562 0.00562 2.07526 R8 2.06768 0.00234 0.00000 0.00386 0.00386 2.07154 R9 2.40651 0.11658 0.00000 0.11810 0.11833 2.52483 R10 2.30934 0.02178 0.00000 0.01804 0.01804 2.32738 R11 2.42735 0.08305 0.00000 0.08482 0.08482 2.51217 R12 2.41291 0.07632 0.00000 0.08022 0.08020 2.49311 R13 2.45372 0.08149 0.00000 0.08654 0.08631 2.54003 R14 1.76805 0.08275 0.00000 0.09480 0.09480 1.86286 R15 1.76755 0.08381 0.00000 0.09594 0.09594 1.86349 A1 1.95215 -0.00386 0.00000 -0.00969 -0.00974 1.94241 A2 1.97892 -0.00463 0.00000 -0.01139 -0.01143 1.96749 A3 1.89641 0.01313 0.00000 0.03204 0.03207 1.92848 A4 1.86630 0.00118 0.00000 0.00118 0.00106 1.86736 A5 1.88490 -0.00327 0.00000 -0.00695 -0.00693 1.87797 A6 1.88182 -0.00280 0.00000 -0.00568 -0.00565 1.87617 A7 1.73904 0.02034 0.00000 0.02836 0.02831 1.76735 A8 1.93296 -0.00495 0.00000 -0.00614 -0.00609 1.92687 A9 1.93934 -0.00305 0.00000 0.00103 0.00095 1.94029 A10 1.95409 -0.00528 0.00000 -0.00750 -0.00754 1.94655 A11 1.96688 -0.00472 0.00000 -0.00460 -0.00473 1.96215 A12 1.92495 -0.00094 0.00000 -0.00820 -0.00828 1.91667 A13 1.93138 -0.01313 0.00000 -0.02512 -0.02478 1.90659 A14 2.18735 -0.00908 0.00000 -0.01798 -0.01815 2.16920 A15 2.16438 0.02221 0.00000 0.04313 0.04296 2.20734 A16 2.10416 0.00951 0.00000 0.01618 0.01629 2.12045 A17 2.23506 -0.02568 0.00000 -0.05254 -0.05243 2.18263 A18 1.94396 0.01617 0.00000 0.03636 0.03613 1.98010 A19 2.09668 -0.00861 0.00000 -0.02039 -0.02039 2.07628 A20 2.10066 0.00990 0.00000 0.02345 0.02345 2.12411 A21 2.08578 -0.00129 0.00000 -0.00306 -0.00306 2.08272 A22 1.89639 -0.01546 0.00000 -0.01395 -0.01370 1.88269 A23 2.14874 0.00346 0.00000 0.01157 0.01174 2.16048 A24 2.22790 0.00397 0.00000 0.01244 0.01262 2.24052 A25 1.90369 -0.00749 0.00000 -0.02425 -0.02461 1.87908 D1 -0.64434 -0.00328 0.00000 -0.01048 -0.01045 -0.65479 D2 2.58731 -0.00193 0.00000 -0.00540 -0.00532 2.58199 D3 -2.75641 0.00142 0.00000 0.00349 0.00340 -2.75300 D4 0.47525 0.00277 0.00000 0.00856 0.00853 0.48378 D5 1.43480 -0.00118 0.00000 -0.00426 -0.00428 1.43052 D6 -1.61673 0.00017 0.00000 0.00081 0.00084 -1.61589 D7 -0.11805 0.00147 0.00000 0.00558 0.00563 -0.11242 D8 3.03631 0.00069 0.00000 0.00330 0.00337 3.03967 D9 1.94204 0.00408 0.00000 0.00935 0.00936 1.95139 D10 -1.18679 0.00329 0.00000 0.00708 0.00709 -1.17970 D11 -2.19532 -0.00276 0.00000 -0.00477 -0.00480 -2.20012 D12 0.95904 -0.00355 0.00000 -0.00704 -0.00707 0.95197 D13 -2.93604 -0.00171 0.00000 -0.00673 -0.00672 -2.94276 D14 0.13014 -0.00241 0.00000 -0.00962 -0.00958 0.12055 D15 1.30288 -0.00491 0.00000 -0.01202 -0.01198 1.29089 D16 -1.91413 -0.00561 0.00000 -0.01491 -0.01485 -1.92898 D17 -0.87922 0.00425 0.00000 0.00852 0.00850 -0.87072 D18 2.18696 0.00354 0.00000 0.00563 0.00564 2.19259 D19 0.06353 -0.00111 0.00000 -0.00202 -0.00202 0.06150 D20 -3.09063 -0.00060 0.00000 -0.00030 -0.00025 -3.09087 D21 -0.04218 0.00021 0.00000 0.00107 0.00108 -0.04110 D22 3.08696 0.00020 0.00000 0.00105 0.00105 3.08801 D23 3.09691 0.00096 0.00000 0.00288 0.00288 3.09979 D24 -0.05714 0.00095 0.00000 0.00286 0.00286 -0.05428 D25 -3.11731 -0.00124 0.00000 -0.00405 -0.00396 -3.12127 D26 0.02641 -0.00182 0.00000 -0.00546 -0.00546 0.02095 D27 -0.18467 0.00164 0.00000 0.00505 0.00510 -0.17957 D28 3.03672 0.00245 0.00000 0.00827 0.00830 3.04502 D29 2.95460 0.00233 0.00000 0.00671 0.00677 2.96137 D30 -0.10720 0.00314 0.00000 0.00993 0.00997 -0.09723 Item Value Threshold Converged? Maximum Force 0.116580 0.002500 NO RMS Force 0.029910 0.001667 NO Maximum Displacement 0.170049 0.010000 NO RMS Displacement 0.056949 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.524960 0.000000 3 C 3.652963 1.497342 0.000000 4 C 2.498416 2.241421 2.146505 0.000000 5 N 3.002690 3.530207 3.414521 1.329383 0.000000 6 N 3.605324 2.312060 1.336084 1.319296 2.310889 7 N 1.430912 1.431621 2.264695 1.344128 2.372042 8 O 4.800194 2.415894 1.231598 3.340256 4.552141 9 H 1.094091 2.723574 4.090011 3.325632 3.939027 10 H 1.094302 3.417444 4.356285 2.733504 2.738079 11 H 1.098516 2.992127 4.066481 3.047795 3.506965 12 H 2.950496 1.098182 2.143474 2.937679 4.143898 13 H 2.808370 1.096214 2.151576 3.045641 4.291266 14 H 3.980749 4.232521 3.795040 2.002043 0.985781 15 H 2.766419 3.984807 4.174284 2.029163 0.986116 6 7 8 9 10 6 N 0.000000 7 N 2.226805 0.000000 8 O 2.293078 3.457453 0.000000 9 H 4.299500 2.093205 5.134060 0.000000 10 H 4.010278 2.110688 5.563791 1.759059 0.000000 11 H 4.066656 2.086841 5.138830 1.769346 1.768350 12 H 2.999970 2.099866 2.814543 2.779402 3.764052 13 H 3.098301 2.109137 2.750691 2.914812 3.853368 14 H 2.510013 3.240510 4.796456 4.916464 3.700026 15 H 3.207754 2.633148 5.365830 3.689050 2.171581 11 12 13 14 15 11 H 0.000000 12 H 3.624078 0.000000 13 H 2.905532 1.795533 0.000000 14 H 4.428233 4.854337 5.009760 0.000000 15 H 3.265768 4.524213 4.680604 1.701930 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901090 -1.352289 0.107827 2 6 0 0.605312 -1.180312 -0.144739 3 6 0 1.480960 0.024639 0.008121 4 6 0 -0.542433 0.740699 -0.016800 5 7 0 -1.535175 1.624706 -0.032712 6 7 0 0.719618 1.122386 0.028871 7 7 0 -0.696919 -0.594257 -0.043388 8 8 0 2.709304 -0.015980 0.087841 9 1 0 -1.866092 -2.274923 -0.479162 10 1 0 -2.790408 -0.801923 -0.214210 11 1 0 -2.049285 -1.633089 1.159458 12 1 0 0.762491 -1.645653 -1.126958 13 1 0 0.797266 -1.912367 0.648315 14 1 0 -1.320219 2.584994 0.025661 15 1 0 -2.477347 1.344527 -0.111688 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8263445 1.8713118 1.2816752 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.2332301007 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.113282196 A.U. after 13 cycles Convg = 0.6173D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039005344 RMS 0.008949795 Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.49D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01651 0.01927 0.02077 0.02127 0.03014 Eigenvalues --- 0.03152 0.03220 0.03220 0.06339 0.07550 Eigenvalues --- 0.07752 0.07975 0.08734 0.09719 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.24024 Eigenvalues --- 0.24640 0.24854 0.24998 0.25366 0.34222 Eigenvalues --- 0.34337 0.34512 0.34543 0.34589 0.38675 Eigenvalues --- 0.44734 0.45347 0.61053 0.61629 0.63290 Eigenvalues --- 0.67558 0.71076 0.73832 0.970671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.40775 -0.40775 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.05566223 RMS(Int)= 0.00144052 Iteration 2 RMS(Cart)= 0.00180007 RMS(Int)= 0.00054270 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00054270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054270 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70403 0.01091 0.02145 0.00118 0.02264 2.72667 R2 2.06753 0.00053 0.00134 -0.00012 0.00122 2.06875 R3 2.06793 0.00072 0.00180 -0.00015 0.00166 2.06959 R4 2.07589 0.00185 0.00447 -0.00011 0.00436 2.08025 R5 2.82957 0.03041 0.05060 0.02574 0.07640 2.90597 R6 2.70537 0.01790 0.03020 0.00576 0.03569 2.74106 R7 2.07526 0.00042 0.00229 -0.00221 0.00009 2.07535 R8 2.07154 0.00009 0.00158 -0.00234 -0.00077 2.07078 R9 2.52483 0.03901 0.04825 0.01217 0.06066 2.58549 R10 2.32738 -0.01151 0.00736 -0.02618 -0.01883 2.30856 R11 2.51217 0.02058 0.03459 -0.00511 0.02947 2.54164 R12 2.49311 0.01104 0.03270 -0.02119 0.01164 2.50475 R13 2.54003 0.02292 0.03519 -0.00100 0.03404 2.57407 R14 1.86286 0.02121 0.03866 -0.00446 0.03420 1.89706 R15 1.86349 0.02014 0.03912 -0.00760 0.03153 1.89502 A1 1.94241 -0.00377 -0.00397 -0.02681 -0.03118 1.91123 A2 1.96749 -0.00382 -0.00466 -0.02448 -0.02954 1.93795 A3 1.92848 0.00596 0.01308 0.02536 0.03866 1.96714 A4 1.86736 0.00169 0.00043 0.00149 0.00090 1.86825 A5 1.87797 -0.00005 -0.00283 0.01258 0.00998 1.88795 A6 1.87617 0.00011 -0.00230 0.01396 0.01185 1.88802 A7 1.76735 0.00202 0.01154 -0.00967 0.00073 1.76808 A8 1.92687 -0.00051 -0.00248 0.00257 0.00128 1.92815 A9 1.94029 0.00129 0.00039 0.01778 0.01748 1.95777 A10 1.94655 -0.00075 -0.00307 -0.00358 -0.00668 1.93987 A11 1.96215 0.00002 -0.00193 0.01063 0.00910 1.97124 A12 1.91667 -0.00177 -0.00337 -0.01630 -0.01981 1.89686 A13 1.90659 -0.00198 -0.01011 0.01655 0.00608 1.91267 A14 2.16920 -0.00385 -0.00740 -0.01056 -0.01779 2.15141 A15 2.20734 0.00582 0.01752 -0.00594 0.01176 2.21909 A16 2.12045 0.00058 0.00664 -0.00932 -0.00233 2.11812 A17 2.18263 -0.01316 -0.02138 -0.03068 -0.05170 2.13094 A18 1.98010 0.01259 0.01473 0.04001 0.05400 2.03409 A19 2.07628 -0.00476 -0.00832 -0.02032 -0.02864 2.04764 A20 2.12411 0.00480 0.00956 0.01749 0.02705 2.15116 A21 2.08272 -0.00005 -0.00125 0.00279 0.00154 2.08426 A22 1.88269 -0.00873 -0.00559 -0.02819 -0.03425 1.84844 A23 2.16048 0.00203 0.00479 0.00429 0.00921 2.16969 A24 2.24052 0.00151 0.00514 0.00073 0.00637 2.24689 A25 1.87908 -0.00360 -0.01004 -0.00808 -0.01952 1.85956 D1 -0.65479 -0.00229 -0.00426 -0.04688 -0.05075 -0.70554 D2 2.58199 -0.00112 -0.00217 0.00041 -0.00114 2.58085 D3 -2.75300 0.00087 0.00139 -0.01269 -0.01191 -2.76491 D4 0.48378 0.00205 0.00348 0.03460 0.03770 0.52148 D5 1.43052 -0.00088 -0.00175 -0.03180 -0.03368 1.39684 D6 -1.61589 0.00030 0.00034 0.01549 0.01593 -1.59996 D7 -0.11242 0.00124 0.00230 0.05108 0.05399 -0.05842 D8 3.03967 0.00111 0.00137 0.04576 0.04715 3.08682 D9 1.95139 0.00123 0.00381 0.04294 0.04725 1.99865 D10 -1.17970 0.00110 0.00289 0.03762 0.04041 -1.13929 D11 -2.20012 -0.00049 -0.00196 0.03613 0.03485 -2.16527 D12 0.95197 -0.00062 -0.00288 0.03081 0.02800 0.97997 D13 -2.94276 -0.00163 -0.00274 -0.03955 -0.04109 -2.98385 D14 0.12055 -0.00241 -0.00391 -0.07816 -0.08050 0.04005 D15 1.29089 -0.00183 -0.00489 -0.03569 -0.04012 1.25078 D16 -1.92898 -0.00261 -0.00605 -0.07429 -0.07952 -2.00850 D17 -0.87072 0.00107 0.00347 -0.01948 -0.01581 -0.88653 D18 2.19259 0.00029 0.00230 -0.05809 -0.05522 2.13738 D19 0.06150 -0.00016 -0.00082 -0.00650 -0.00813 0.05337 D20 -3.09087 -0.00010 -0.00010 -0.00106 -0.00118 -3.09205 D21 -0.04110 0.00045 0.00044 0.01288 0.01311 -0.02799 D22 3.08801 0.00036 0.00043 0.00909 0.00932 3.09733 D23 3.09979 0.00067 0.00117 0.02162 0.02300 3.12278 D24 -0.05428 0.00058 0.00117 0.01784 0.01921 -0.03508 D25 -3.12127 -0.00128 -0.00162 -0.03860 -0.03956 3.12236 D26 0.02095 -0.00146 -0.00222 -0.04637 -0.04888 -0.02793 D27 -0.17957 0.00120 0.00208 0.03213 0.03495 -0.14463 D28 3.04502 0.00202 0.00339 0.07288 0.07660 3.12162 D29 2.96137 0.00141 0.00276 0.04024 0.04436 3.00573 D30 -0.09723 0.00222 0.00406 0.08099 0.08602 -0.01121 Item Value Threshold Converged? Maximum Force 0.039005 0.002500 NO RMS Force 0.008950 0.001667 NO Maximum Displacement 0.173534 0.010000 NO RMS Displacement 0.055820 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558436 0.000000 3 C 3.718161 1.537773 0.000000 4 C 2.529245 2.254924 2.150088 0.000000 5 N 2.984143 3.549476 3.440072 1.344980 0.000000 6 N 3.671751 2.376425 1.368184 1.325459 2.328365 7 N 1.442891 1.450505 2.311521 1.362140 2.368786 8 O 4.853503 2.432718 1.221636 3.339053 4.579056 9 H 1.094735 2.741239 4.130594 3.336239 3.917851 10 H 1.095178 3.435104 4.385796 2.741837 2.698099 11 H 1.100821 3.042637 4.178568 3.102039 3.488748 12 H 2.962693 1.098227 2.179988 2.980147 4.206282 13 H 2.856607 1.095807 2.199413 3.044770 4.280299 14 H 3.982961 4.262192 3.816059 2.013994 1.003880 15 H 2.734400 4.016404 4.220804 2.072123 1.002799 6 7 8 9 10 6 N 0.000000 7 N 2.286041 0.000000 8 O 2.320093 3.489830 0.000000 9 H 4.342239 2.082119 5.159564 0.000000 10 H 4.032607 2.101383 5.581548 1.760866 0.000000 11 H 4.178402 2.126059 5.248833 1.778175 1.778578 12 H 3.080248 2.111734 2.818071 2.759419 3.772865 13 H 3.156685 2.131669 2.791101 2.974401 3.889990 14 H 2.507183 3.253206 4.823307 4.911124 3.676256 15 H 3.249774 2.637706 5.409370 3.667996 2.124775 11 12 13 14 15 11 H 0.000000 12 H 3.635819 0.000000 13 H 2.968934 1.782657 0.000000 14 H 4.438523 4.930540 5.009663 0.000000 15 H 3.204002 4.600160 4.675883 1.732730 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953175 -1.328735 0.076401 2 6 0 0.597696 -1.212132 -0.081875 3 6 0 1.509961 0.022714 0.005729 4 6 0 -0.513684 0.748815 -0.017031 5 7 0 -1.534309 1.624704 -0.006402 6 7 0 0.746859 1.158289 -0.002823 7 7 0 -0.715950 -0.597734 -0.053390 8 8 0 2.728030 -0.047043 0.067664 9 1 0 -1.903919 -2.240759 -0.527115 10 1 0 -2.798088 -0.741189 -0.298202 11 1 0 -2.169532 -1.616693 1.116631 12 1 0 0.764603 -1.746819 -1.026520 13 1 0 0.762144 -1.907551 0.748874 14 1 0 -1.303462 2.600686 0.037683 15 1 0 -2.496981 1.347883 -0.053708 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7901869 1.8321222 1.2567426 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5504318918 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.120906395 A.U. after 13 cycles Convg = 0.8203D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013222161 RMS 0.002408227 Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.95D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01652 0.01797 0.02083 0.02143 0.02985 Eigenvalues --- 0.03128 0.03212 0.03220 0.06291 0.07534 Eigenvalues --- 0.07909 0.07938 0.08774 0.09756 0.15876 Eigenvalues --- 0.16000 0.16000 0.16027 0.16181 0.24035 Eigenvalues --- 0.24645 0.24999 0.25198 0.26686 0.34192 Eigenvalues --- 0.34332 0.34458 0.34543 0.34581 0.35123 Eigenvalues --- 0.44525 0.45291 0.57137 0.61161 0.62548 Eigenvalues --- 0.65031 0.71300 0.74754 0.978401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.819 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.25341 -0.25341 Cosine: 0.819 > 0.500 Length: 1.221 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03162819 RMS(Int)= 0.00048767 Iteration 2 RMS(Cart)= 0.00058730 RMS(Int)= 0.00017327 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.72667 0.00109 0.00574 -0.00148 0.00426 2.73093 R2 2.06875 0.00006 0.00031 -0.00008 0.00023 2.06898 R3 2.06959 -0.00016 0.00042 -0.00100 -0.00059 2.06900 R4 2.08025 -0.00043 0.00110 -0.00262 -0.00151 2.07874 R5 2.90597 0.00664 0.01936 0.00781 0.02718 2.93315 R6 2.74106 0.00464 0.00904 0.00512 0.01405 2.75510 R7 2.07535 -0.00007 0.00002 -0.00055 -0.00053 2.07482 R8 2.07078 0.00017 -0.00019 0.00052 0.00032 2.07110 R9 2.58549 0.01322 0.01537 0.01358 0.02906 2.61456 R10 2.30856 -0.00505 -0.00477 -0.00461 -0.00938 2.29917 R11 2.54164 0.00639 0.00747 0.00613 0.01360 2.55524 R12 2.50475 -0.00103 0.00295 -0.00477 -0.00175 2.50300 R13 2.57407 0.00470 0.00863 0.00192 0.01048 2.58455 R14 1.89706 0.00359 0.00867 0.00113 0.00979 1.90685 R15 1.89502 0.00255 0.00799 -0.00073 0.00726 1.90228 A1 1.91123 -0.00011 -0.00790 0.00350 -0.00451 1.90673 A2 1.93795 0.00011 -0.00749 0.00606 -0.00152 1.93642 A3 1.96714 -0.00045 0.00980 -0.01168 -0.00183 1.96531 A4 1.86825 -0.00017 0.00023 -0.00164 -0.00168 1.86658 A5 1.88795 0.00025 0.00253 0.00083 0.00341 1.89136 A6 1.88802 0.00040 0.00300 0.00326 0.00630 1.89432 A7 1.76808 0.00076 0.00019 0.00385 0.00347 1.77156 A8 1.92815 -0.00015 0.00032 0.00074 0.00131 1.92946 A9 1.95777 -0.00064 0.00443 -0.01208 -0.00766 1.95011 A10 1.93987 0.00025 -0.00169 0.00987 0.00831 1.94818 A11 1.97124 -0.00005 0.00230 -0.00356 -0.00113 1.97011 A12 1.89686 -0.00014 -0.00502 0.00136 -0.00372 1.89314 A13 1.91267 -0.00443 0.00154 -0.01696 -0.01569 1.89698 A14 2.15141 0.00112 -0.00451 0.00688 0.00250 2.15392 A15 2.21909 0.00331 0.00298 0.01008 0.01319 2.23228 A16 2.11812 0.00069 -0.00059 0.00394 0.00353 2.12166 A17 2.13094 -0.00020 -0.01310 0.01021 -0.00270 2.12823 A18 2.03409 -0.00049 0.01368 -0.01407 -0.00080 2.03329 A19 2.04764 -0.00054 -0.00726 0.00151 -0.00576 2.04189 A20 2.15116 0.00101 0.00685 0.00200 0.00884 2.16001 A21 2.08426 -0.00047 0.00039 -0.00359 -0.00320 2.08106 A22 1.84844 0.00252 -0.00868 0.02017 0.01118 1.85962 A23 2.16969 -0.00061 0.00233 -0.00433 -0.00197 2.16773 A24 2.24689 -0.00109 0.00161 -0.00645 -0.00472 2.24216 A25 1.85956 0.00166 -0.00495 0.00848 0.00276 1.86232 D1 -0.70554 -0.00017 -0.01286 -0.00104 -0.01380 -0.71934 D2 2.58085 0.00020 -0.00029 0.02180 0.02167 2.60252 D3 -2.76491 0.00005 -0.00302 -0.00487 -0.00804 -2.77295 D4 0.52148 0.00042 0.00955 0.01796 0.02743 0.54891 D5 1.39684 -0.00022 -0.00853 -0.00522 -0.01379 1.38304 D6 -1.59996 0.00014 0.00404 0.01761 0.02167 -1.57828 D7 -0.05842 0.00054 0.01368 0.02504 0.03871 -0.01972 D8 3.08682 0.00046 0.01195 0.02518 0.03707 3.12389 D9 1.99865 0.00116 0.01197 0.03872 0.05068 2.04933 D10 -1.13929 0.00108 0.01024 0.03886 0.04904 -1.09026 D11 -2.16527 0.00045 0.00883 0.03269 0.04163 -2.12365 D12 0.97997 0.00037 0.00710 0.03283 0.03998 1.01996 D13 -2.98385 -0.00002 -0.01041 -0.00596 -0.01613 -2.99998 D14 0.04005 -0.00048 -0.02040 -0.02538 -0.04554 -0.00548 D15 1.25078 -0.00036 -0.01017 -0.01308 -0.02313 1.22765 D16 -2.00850 -0.00082 -0.02015 -0.03251 -0.05254 -2.06104 D17 -0.88653 -0.00034 -0.00401 -0.01966 -0.02365 -0.91018 D18 2.13738 -0.00080 -0.01399 -0.03908 -0.05306 2.08432 D19 0.05337 -0.00009 -0.00206 -0.01324 -0.01548 0.03789 D20 -3.09205 -0.00001 -0.00030 -0.01341 -0.01378 -3.10583 D21 -0.02799 0.00074 0.00332 0.02527 0.02857 0.00057 D22 3.09733 0.00057 0.00236 0.01927 0.02161 3.11894 D23 3.12278 0.00049 0.00583 0.01576 0.02161 -3.13879 D24 -0.03508 0.00032 0.00487 0.00977 0.01466 -0.02042 D25 3.12236 -0.00065 -0.01002 -0.01405 -0.02386 3.09850 D26 -0.02793 -0.00041 -0.01239 -0.00494 -0.01727 -0.04521 D27 -0.14463 0.00046 0.00886 0.01010 0.01912 -0.12551 D28 3.12162 0.00089 0.01941 0.03040 0.04991 -3.11166 D29 3.00573 0.00022 0.01124 0.00094 0.01247 3.01821 D30 -0.01121 0.00065 0.02180 0.02124 0.04327 0.03206 Item Value Threshold Converged? Maximum Force 0.013222 0.002500 NO RMS Force 0.002408 0.001667 NO Maximum Displacement 0.101198 0.010000 NO RMS Displacement 0.031596 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.565669 0.000000 3 C 3.741215 1.552155 0.000000 4 C 2.533376 2.267673 2.170845 0.000000 5 N 2.985431 3.567934 3.467987 1.352177 0.000000 6 N 3.676088 2.387404 1.383565 1.324531 2.336163 7 N 1.445144 1.457938 2.331803 1.367684 2.378150 8 O 4.873361 2.443188 1.216670 3.355775 4.603866 9 H 1.094856 2.746070 4.146082 3.342727 3.929888 10 H 1.094869 3.443053 4.405883 2.747003 2.706567 11 H 1.100021 3.041482 4.202422 3.096092 3.466138 12 H 2.967193 1.097949 2.193421 3.017404 4.260439 13 H 2.870096 1.095979 2.206843 3.036538 4.267556 14 H 3.990353 4.282117 3.841298 2.021163 1.009061 15 H 2.739847 4.042119 4.256135 2.086748 1.006641 6 7 8 9 10 6 N 0.000000 7 N 2.289434 0.000000 8 O 2.337233 3.505467 0.000000 9 H 4.344787 2.080938 5.168969 0.000000 10 H 4.034302 2.102043 5.595771 1.759623 0.000000 11 H 4.179804 2.126152 5.276394 1.779818 1.781726 12 H 3.111951 2.123861 2.814632 2.755321 3.785515 13 H 3.149893 2.137571 2.809186 2.999182 3.901273 14 H 2.513928 3.265300 4.846812 4.925876 3.688920 15 H 3.263128 2.654984 5.440369 3.691315 2.144964 11 12 13 14 15 11 H 0.000000 12 H 3.625215 0.000000 13 H 2.969523 1.780185 0.000000 14 H 4.427699 4.986425 4.998275 0.000000 15 H 3.171810 4.664615 4.668477 1.738892 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955248 -1.336185 0.056724 2 6 0 0.605657 -1.218404 -0.045967 3 6 0 1.527497 0.029297 0.005413 4 6 0 -0.520052 0.749977 -0.021593 5 7 0 -1.553288 1.621679 0.009094 6 7 0 0.737714 1.165130 -0.013993 7 7 0 -0.715868 -0.602933 -0.064596 8 8 0 2.741513 -0.036161 0.051961 9 1 0 -1.889661 -2.256014 -0.533463 10 1 0 -2.793257 -0.757831 -0.345752 11 1 0 -2.185670 -1.607815 1.097478 12 1 0 0.794191 -1.799580 -0.958208 13 1 0 0.759027 -1.872234 0.820147 14 1 0 -1.323241 2.603754 0.037562 15 1 0 -2.520521 1.343770 -0.014454 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7731458 1.8136247 1.2453967 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1038664375 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.121786923 A.U. after 12 cycles Convg = 0.9221D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003536831 RMS 0.000776677 Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.84D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01328 0.01657 0.02093 0.02150 0.03017 Eigenvalues --- 0.03105 0.03205 0.03223 0.06249 0.07547 Eigenvalues --- 0.07927 0.07965 0.08840 0.09777 0.15943 Eigenvalues --- 0.16000 0.16024 0.16101 0.16184 0.24025 Eigenvalues --- 0.24428 0.24971 0.25610 0.27181 0.33830 Eigenvalues --- 0.34318 0.34537 0.34542 0.34600 0.34882 Eigenvalues --- 0.45216 0.46375 0.59517 0.61173 0.62881 Eigenvalues --- 0.64871 0.71289 0.78164 0.982471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.825 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.16989 -0.16989 Cosine: 0.983 > 0.970 Length: 1.017 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01764015 RMS(Int)= 0.00017461 Iteration 2 RMS(Cart)= 0.00020377 RMS(Int)= 0.00005332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73093 -0.00017 0.00072 0.00047 0.00119 2.73211 R2 2.06898 -0.00009 0.00004 -0.00024 -0.00020 2.06878 R3 2.06900 0.00002 -0.00010 0.00017 0.00007 2.06907 R4 2.07874 0.00005 -0.00026 0.00042 0.00016 2.07890 R5 2.93315 0.00086 0.00462 0.00559 0.01018 2.94333 R6 2.75510 -0.00262 0.00239 -0.00524 -0.00288 2.75222 R7 2.07482 -0.00043 -0.00009 -0.00139 -0.00148 2.07335 R8 2.07110 0.00036 0.00005 0.00126 0.00132 2.07242 R9 2.61456 0.00133 0.00494 0.00392 0.00887 2.62343 R10 2.29917 -0.00197 -0.00159 -0.00242 -0.00401 2.29516 R11 2.55524 -0.00109 0.00231 -0.00068 0.00163 2.55687 R12 2.50300 -0.00354 -0.00030 -0.00492 -0.00519 2.49782 R13 2.58455 -0.00021 0.00178 0.00040 0.00220 2.58675 R14 1.90685 -0.00110 0.00166 -0.00073 0.00093 1.90778 R15 1.90228 -0.00117 0.00123 -0.00085 0.00038 1.90266 A1 1.90673 0.00030 -0.00077 0.00157 0.00080 1.90753 A2 1.93642 -0.00038 -0.00026 -0.00363 -0.00389 1.93253 A3 1.96531 0.00032 -0.00031 0.00386 0.00354 1.96886 A4 1.86658 -0.00002 -0.00028 -0.00051 -0.00080 1.86578 A5 1.89136 -0.00028 0.00058 -0.00166 -0.00108 1.89028 A6 1.89432 0.00003 0.00107 0.00018 0.00126 1.89558 A7 1.77156 -0.00071 0.00059 -0.00198 -0.00160 1.76996 A8 1.92946 0.00047 0.00022 0.00526 0.00555 1.93501 A9 1.95011 -0.00004 -0.00130 -0.00356 -0.00485 1.94526 A10 1.94818 0.00021 0.00141 0.00244 0.00390 1.95208 A11 1.97011 -0.00010 -0.00019 -0.00529 -0.00545 1.96466 A12 1.89314 0.00014 -0.00063 0.00298 0.00234 1.89547 A13 1.89698 0.00014 -0.00267 0.00270 -0.00012 1.89686 A14 2.15392 0.00092 0.00043 0.00262 0.00311 2.15703 A15 2.23228 -0.00106 0.00224 -0.00530 -0.00300 2.22928 A16 2.12166 -0.00084 0.00060 -0.00296 -0.00232 2.11934 A17 2.12823 -0.00078 -0.00046 -0.00446 -0.00488 2.12335 A18 2.03329 0.00162 -0.00014 0.00741 0.00719 2.04049 A19 2.04189 0.00015 -0.00098 0.00027 -0.00072 2.04117 A20 2.16001 -0.00030 0.00150 -0.00146 0.00003 2.16004 A21 2.08106 0.00015 -0.00054 0.00103 0.00048 2.08154 A22 1.85962 -0.00131 0.00190 -0.00691 -0.00513 1.85449 A23 2.16773 0.00008 -0.00033 0.00027 -0.00012 2.16761 A24 2.24216 -0.00039 -0.00080 -0.00191 -0.00274 2.23942 A25 1.86232 0.00027 0.00047 -0.00096 -0.00074 1.86158 D1 -0.71934 -0.00010 -0.00235 -0.00541 -0.00775 -0.72710 D2 2.60252 0.00021 0.00368 0.01591 0.01959 2.62211 D3 -2.77295 -0.00004 -0.00137 -0.00359 -0.00496 -2.77791 D4 0.54891 0.00026 0.00466 0.01773 0.02239 0.57130 D5 1.38304 -0.00003 -0.00234 -0.00392 -0.00626 1.37679 D6 -1.57828 0.00028 0.00368 0.01741 0.02109 -1.55719 D7 -0.01972 0.00026 0.00658 0.02394 0.03051 0.01079 D8 3.12389 0.00015 0.00630 0.01687 0.02315 -3.13615 D9 2.04933 0.00033 0.00861 0.02798 0.03658 2.08591 D10 -1.09026 0.00022 0.00833 0.02091 0.02922 -1.06103 D11 -2.12365 0.00081 0.00707 0.03299 0.04008 -2.08356 D12 1.01996 0.00070 0.00679 0.02592 0.03272 1.05268 D13 -2.99998 0.00012 -0.00274 -0.00468 -0.00736 -3.00734 D14 -0.00548 -0.00019 -0.00774 -0.02219 -0.02991 -0.03539 D15 1.22765 -0.00012 -0.00393 -0.01076 -0.01465 1.21300 D16 -2.06104 -0.00043 -0.00893 -0.02828 -0.03719 -2.09824 D17 -0.91018 -0.00040 -0.00402 -0.01260 -0.01661 -0.92679 D18 2.08432 -0.00071 -0.00901 -0.03012 -0.03915 2.04516 D19 0.03789 -0.00022 -0.00263 -0.01632 -0.01894 0.01894 D20 -3.10583 -0.00010 -0.00234 -0.00883 -0.01118 -3.11702 D21 0.00057 0.00044 0.00485 0.01458 0.01943 0.02000 D22 3.11894 0.00022 0.00367 0.00691 0.01057 3.12952 D23 -3.13879 0.00043 0.00367 0.01693 0.02061 -3.11818 D24 -0.02042 0.00022 0.00249 0.00926 0.01176 -0.00866 D25 3.09850 0.00006 -0.00405 0.00347 -0.00052 3.09798 D26 -0.04521 0.00007 -0.00293 0.00122 -0.00166 -0.04687 D27 -0.12551 -0.00012 0.00325 -0.00525 -0.00196 -0.12747 D28 -3.11166 0.00015 0.00848 0.01301 0.02152 -3.09014 D29 3.01821 -0.00012 0.00212 -0.00299 -0.00081 3.01740 D30 0.03206 0.00015 0.00735 0.01527 0.02266 0.05472 Item Value Threshold Converged? Maximum Force 0.003537 0.002500 NO RMS Force 0.000777 0.001667 YES Maximum Displacement 0.056015 0.010000 NO RMS Displacement 0.017640 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.564792 0.000000 3 C 3.744483 1.557542 0.000000 4 C 2.533308 2.266718 2.168321 0.000000 5 N 2.978865 3.565889 3.467027 1.353037 0.000000 6 N 3.678130 2.395502 1.388257 1.321788 2.333018 7 N 1.445772 1.456412 2.333384 1.368847 2.376690 8 O 4.876621 2.448294 1.214548 3.350731 4.600435 9 H 1.094750 2.748599 4.150714 3.347049 3.930465 10 H 1.094907 3.440578 4.403834 2.746629 2.702636 11 H 1.100106 3.041135 4.211019 3.091120 3.447314 12 H 2.963378 1.097168 2.201633 3.032458 4.278199 13 H 2.869918 1.096677 2.208665 3.018305 4.243136 14 H 3.985018 4.282447 3.841710 2.021897 1.009553 15 H 2.728721 4.037311 4.254364 2.087722 1.006842 6 7 8 9 10 6 N 0.000000 7 N 2.293186 0.000000 8 O 2.337928 3.505551 0.000000 9 H 4.351691 2.081981 5.172396 0.000000 10 H 4.031826 2.099880 5.591726 1.759046 0.000000 11 H 4.180427 2.129214 5.289430 1.779105 1.782631 12 H 3.136184 2.124647 2.815726 2.751310 3.784881 13 H 3.140779 2.133008 2.821808 3.011271 3.898697 14 H 2.510279 3.264958 4.844606 4.926013 3.683053 15 H 3.260393 2.651423 5.436353 3.689265 2.141024 11 12 13 14 15 11 H 0.000000 12 H 3.617179 0.000000 13 H 2.966159 1.781614 0.000000 14 H 4.413614 5.006581 4.976322 0.000000 15 H 3.141953 4.679191 4.641067 1.739732 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.961430 -1.328095 0.046564 2 6 0 0.600215 -1.224071 -0.026325 3 6 0 1.529584 0.025460 0.003403 4 6 0 -0.513997 0.749888 -0.021073 5 7 0 -1.548071 1.621770 0.013882 6 7 0 0.740115 1.167294 -0.011158 7 7 0 -0.716313 -0.602958 -0.072249 8 8 0 2.741860 -0.039509 0.039370 9 1 0 -1.896975 -2.254847 -0.532620 10 1 0 -2.789520 -0.747494 -0.372947 11 1 0 -2.206283 -1.587371 1.087263 12 1 0 0.794801 -1.834784 -0.916799 13 1 0 0.739850 -1.849120 0.863909 14 1 0 -1.317594 2.604533 0.029833 15 1 0 -2.515511 1.343332 -0.002336 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7759386 1.8132444 1.2452667 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.0471791128 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.121978712 A.U. after 11 cycles Convg = 0.4798D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001565019 RMS 0.000503553 Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 1.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00719 0.01669 0.02121 0.02171 0.03032 Eigenvalues --- 0.03102 0.03192 0.03227 0.06148 0.07533 Eigenvalues --- 0.07918 0.07966 0.08872 0.09792 0.15966 Eigenvalues --- 0.16000 0.16046 0.16062 0.16208 0.24029 Eigenvalues --- 0.24218 0.24875 0.25408 0.30201 0.34150 Eigenvalues --- 0.34314 0.34538 0.34547 0.34604 0.39275 Eigenvalues --- 0.45451 0.45766 0.61125 0.62144 0.64493 Eigenvalues --- 0.66069 0.71085 0.74497 0.973331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.80972 -0.65052 -0.25123 0.08465 0.00738 Cosine: 0.705 > 0.500 Length: 1.687 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01862156 RMS(Int)= 0.00022332 Iteration 2 RMS(Cart)= 0.00024343 RMS(Int)= 0.00009640 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009640 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73211 -0.00074 -0.00083 -0.00036 -0.00120 2.73092 R2 2.06878 -0.00008 -0.00026 -0.00013 -0.00039 2.06838 R3 2.06907 0.00002 -0.00022 0.00039 0.00017 2.06925 R4 2.07890 0.00008 -0.00059 0.00123 0.00063 2.07953 R5 2.94333 -0.00122 0.00462 -0.00127 0.00329 2.94662 R6 2.75222 -0.00155 -0.00393 -0.00084 -0.00474 2.74748 R7 2.07335 -0.00026 -0.00133 -0.00053 -0.00186 2.07148 R8 2.07242 0.00023 0.00116 0.00070 0.00186 2.07428 R9 2.62343 -0.00095 0.00535 -0.00061 0.00467 2.62810 R10 2.29516 0.00014 -0.00314 0.00130 -0.00184 2.29332 R11 2.55687 -0.00114 0.00014 -0.00038 -0.00023 2.55664 R12 2.49782 -0.00148 -0.00614 0.00116 -0.00495 2.49287 R13 2.58675 -0.00093 -0.00032 0.00049 0.00025 2.58700 R14 1.90778 -0.00157 -0.00154 -0.00066 -0.00220 1.90558 R15 1.90266 -0.00140 -0.00215 0.00006 -0.00208 1.90057 A1 1.90753 -0.00006 0.00288 -0.00418 -0.00126 1.90627 A2 1.93253 0.00010 -0.00059 -0.00031 -0.00086 1.93167 A3 1.96886 -0.00005 -0.00122 0.00344 0.00220 1.97106 A4 1.86578 0.00002 -0.00101 0.00077 -0.00011 1.86567 A5 1.89028 -0.00000 -0.00120 0.00017 -0.00106 1.88922 A6 1.89558 -0.00001 0.00097 0.00001 0.00096 1.89654 A7 1.76996 -0.00022 -0.00102 0.00014 -0.00104 1.76892 A8 1.93501 0.00023 0.00463 0.00262 0.00713 1.94214 A9 1.94526 -0.00039 -0.00677 -0.00534 -0.01198 1.93328 A10 1.95208 0.00013 0.00515 0.00096 0.00619 1.95826 A11 1.96466 0.00013 -0.00540 0.00224 -0.00328 1.96138 A12 1.89547 0.00010 0.00318 -0.00058 0.00263 1.89810 A13 1.89686 -0.00014 -0.00297 0.00060 -0.00254 1.89432 A14 2.15703 0.00046 0.00469 -0.00068 0.00408 2.16111 A15 2.22928 -0.00032 -0.00173 0.00012 -0.00153 2.22775 A16 2.11934 0.00028 -0.00122 0.00314 0.00190 2.12124 A17 2.12335 0.00028 0.00076 -0.00239 -0.00166 2.12169 A18 2.04049 -0.00056 0.00046 -0.00076 -0.00025 2.04024 A19 2.04117 0.00025 0.00129 -0.00021 0.00104 2.04221 A20 2.16004 -0.00028 -0.00123 -0.00032 -0.00158 2.15846 A21 2.08154 0.00003 -0.00024 0.00039 0.00011 2.08165 A22 1.85449 0.00039 0.00088 -0.00029 0.00046 1.85495 A23 2.16761 -0.00006 -0.00135 -0.00010 -0.00166 2.16595 A24 2.23942 -0.00051 -0.00365 -0.00216 -0.00606 2.23337 A25 1.86158 0.00053 0.00181 0.00009 0.00171 1.86329 D1 -0.72710 0.00005 -0.00373 -0.00058 -0.00432 -0.73141 D2 2.62211 0.00027 0.01946 0.01469 0.03403 2.65614 D3 -2.77791 -0.00001 -0.00422 0.00120 -0.00291 -2.78082 D4 0.57130 0.00022 0.01896 0.01647 0.03543 0.60673 D5 1.37679 -0.00004 -0.00413 -0.00102 -0.00510 1.37169 D6 -1.55719 0.00019 0.01906 0.01425 0.03325 -1.52394 D7 0.01079 0.00010 0.02586 0.00836 0.03407 0.04486 D8 -3.13615 0.00023 0.02028 0.01704 0.03729 -3.09885 D9 2.08591 0.00023 0.03327 0.01070 0.04386 2.12976 D10 -1.06103 0.00036 0.02770 0.01938 0.04708 -1.01396 D11 -2.08356 0.00025 0.03591 0.00812 0.04388 -2.03968 D12 1.05268 0.00038 0.03034 0.01680 0.04710 1.09978 D13 -3.00734 0.00023 -0.00470 0.00508 0.00029 -3.00705 D14 -0.03539 -0.00005 -0.02399 -0.00764 -0.03192 -0.06731 D15 1.21300 0.00003 -0.01176 0.00152 -0.01022 1.20277 D16 -2.09824 -0.00025 -0.03105 -0.01119 -0.04244 -2.14067 D17 -0.92679 -0.00030 -0.01582 -0.00009 -0.01588 -0.94267 D18 2.04516 -0.00058 -0.03511 -0.01280 -0.04809 1.99707 D19 0.01894 -0.00011 -0.01704 -0.00577 -0.02270 -0.00376 D20 -3.11702 -0.00025 -0.01114 -0.01491 -0.02610 3.14007 D21 0.02000 0.00028 0.01906 0.00461 0.02371 0.04371 D22 3.12952 0.00011 0.01114 -0.00074 0.01043 3.13995 D23 -3.11818 0.00025 0.01799 0.00833 0.02628 -3.09189 D24 -0.00866 0.00009 0.01007 0.00297 0.01300 0.00434 D25 3.09798 0.00009 -0.00055 0.00424 0.00373 3.10171 D26 -0.04687 0.00011 0.00044 0.00069 0.00126 -0.04560 D27 -0.12747 -0.00024 -0.00179 -0.01164 -0.01349 -0.14095 D28 -3.09014 -0.00001 0.01826 0.00149 0.01975 -3.07039 D29 3.01740 -0.00027 -0.00280 -0.00809 -0.01103 3.00637 D30 0.05472 -0.00004 0.01725 0.00504 0.02221 0.07693 Item Value Threshold Converged? Maximum Force 0.001565 0.002500 YES RMS Force 0.000504 0.001667 YES Maximum Displacement 0.065603 0.010000 NO RMS Displacement 0.018611 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.560890 0.000000 3 C 3.742342 1.559284 0.000000 4 C 2.529131 2.266218 2.168635 0.000000 5 N 2.970555 3.563758 3.468199 1.352914 0.000000 6 N 3.672609 2.396726 1.390730 1.319168 2.331873 7 N 1.445140 1.453905 2.331880 1.368980 2.375598 8 O 4.875738 2.451678 1.213573 3.349488 4.600304 9 H 1.094542 2.744636 4.148112 3.349056 3.931600 10 H 1.094998 3.436995 4.401175 2.747263 2.702853 11 H 1.100441 3.037244 4.210276 3.076779 3.421168 12 H 2.959964 1.096182 2.207593 3.050294 4.297652 13 H 2.868432 1.097660 2.202281 2.997664 4.216732 14 H 3.976048 4.282064 3.845301 2.021477 1.008390 15 H 2.716683 4.031065 4.252529 2.085822 1.005740 6 7 8 9 10 6 N 0.000000 7 N 2.290907 0.000000 8 O 2.338449 3.503614 0.000000 9 H 4.351644 2.080370 5.167813 0.000000 10 H 4.029134 2.098794 5.586988 1.758881 0.000000 11 H 4.166946 2.130436 5.296916 1.778527 1.783594 12 H 3.157002 2.125990 2.810991 2.745133 3.785094 13 H 3.119333 2.129295 2.831277 3.017082 3.896198 14 H 2.511447 3.263294 4.847049 4.925025 3.679178 15 H 3.257231 2.647685 5.433537 3.688188 2.141565 11 12 13 14 15 11 H 0.000000 12 H 3.609687 0.000000 13 H 2.960985 1.783291 0.000000 14 H 4.390109 5.027566 4.951358 0.000000 15 H 3.107695 4.693454 4.612098 1.737833 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959838 -1.324602 0.037297 2 6 0 0.598751 -1.225288 -0.006463 3 6 0 1.530585 0.024873 0.005748 4 6 0 -0.513334 0.749260 -0.019535 5 7 0 -1.550295 1.617507 0.015593 6 7 0 0.737668 1.167402 -0.000659 7 7 0 -0.713258 -0.603542 -0.083291 8 8 0 2.742533 -0.036094 0.020729 9 1 0 -1.889416 -2.262238 -0.522971 10 1 0 -2.782199 -0.751501 -0.403495 11 1 0 -2.217162 -1.564769 1.079926 12 1 0 0.804577 -1.866385 -0.871475 13 1 0 0.728202 -1.816188 0.909472 14 1 0 -1.324778 2.600353 0.017633 15 1 0 -2.515276 1.334450 0.001304 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7863620 1.8135413 1.2464415 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.2119402275 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122097032 A.U. after 11 cycles Convg = 0.7794D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002088641 RMS 0.000391645 Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 1.56D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00468 0.01696 0.02141 0.02287 0.03008 Eigenvalues --- 0.03145 0.03196 0.03273 0.06168 0.07524 Eigenvalues --- 0.07939 0.07976 0.08880 0.09758 0.15943 Eigenvalues --- 0.15996 0.16022 0.16058 0.16231 0.23875 Eigenvalues --- 0.24084 0.24921 0.25386 0.30775 0.34176 Eigenvalues --- 0.34307 0.34531 0.34545 0.34598 0.40208 Eigenvalues --- 0.45141 0.46311 0.60790 0.61367 0.63008 Eigenvalues --- 0.66723 0.71418 0.75270 0.989291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.19670 0.00953 -0.24341 -0.01040 0.05464 DIIS coeff's: -0.00706 Cosine: 0.685 > 0.500 Length: 1.551 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00823460 RMS(Int)= 0.00006994 Iteration 2 RMS(Cart)= 0.00006162 RMS(Int)= 0.00004830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004830 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73092 -0.00017 -0.00085 0.00022 -0.00063 2.73028 R2 2.06838 -0.00002 -0.00016 -0.00003 -0.00019 2.06819 R3 2.06925 0.00001 0.00002 0.00010 0.00012 2.06936 R4 2.07953 0.00004 0.00008 0.00031 0.00039 2.07993 R5 2.94662 -0.00150 -0.00102 -0.00195 -0.00300 2.94362 R6 2.74748 -0.00036 -0.00322 0.00070 -0.00249 2.74500 R7 2.07148 -0.00006 -0.00062 -0.00023 -0.00084 2.07064 R8 2.07428 0.00010 0.00069 0.00031 0.00100 2.07528 R9 2.62810 -0.00209 -0.00038 -0.00133 -0.00178 2.62632 R10 2.29332 0.00092 0.00018 0.00028 0.00047 2.29379 R11 2.55664 -0.00075 -0.00102 -0.00028 -0.00130 2.55533 R12 2.49287 0.00055 -0.00197 0.00110 -0.00087 2.49200 R13 2.58700 -0.00030 -0.00090 0.00084 -0.00001 2.58699 R14 1.90558 -0.00051 -0.00156 -0.00003 -0.00160 1.90398 R15 1.90057 -0.00038 -0.00142 0.00012 -0.00130 1.89927 A1 1.90627 0.00001 0.00150 -0.00155 -0.00003 1.90624 A2 1.93167 0.00012 0.00041 -0.00008 0.00036 1.93203 A3 1.97106 -0.00012 -0.00038 0.00065 0.00026 1.97132 A4 1.86567 -0.00002 -0.00016 0.00008 -0.00002 1.86565 A5 1.88922 0.00004 -0.00108 0.00060 -0.00050 1.88872 A6 1.89654 -0.00002 -0.00039 0.00029 -0.00010 1.89644 A7 1.76892 0.00013 -0.00050 0.00051 0.00003 1.76895 A8 1.94214 -0.00003 0.00240 0.00029 0.00261 1.94475 A9 1.93328 -0.00011 -0.00390 -0.00077 -0.00465 1.92862 A10 1.95826 -0.00000 0.00198 0.00075 0.00272 1.96098 A11 1.96138 0.00001 -0.00219 0.00097 -0.00130 1.96008 A12 1.89810 -0.00001 0.00202 -0.00158 0.00047 1.89856 A13 1.89432 0.00046 -0.00041 0.00043 -0.00002 1.89430 A14 2.16111 -0.00025 0.00207 -0.00117 0.00091 2.16202 A15 2.22775 -0.00021 -0.00167 0.00072 -0.00094 2.22681 A16 2.12124 0.00026 -0.00001 0.00112 0.00106 2.12230 A17 2.12169 0.00037 0.00086 -0.00071 0.00010 2.12180 A18 2.04024 -0.00064 -0.00085 -0.00041 -0.00117 2.03907 A19 2.04221 0.00016 0.00149 -0.00022 0.00125 2.04345 A20 2.15846 -0.00016 -0.00176 0.00013 -0.00164 2.15681 A21 2.08165 0.00000 0.00014 -0.00010 0.00003 2.08167 A22 1.85495 0.00022 0.00015 0.00001 0.00014 1.85509 A23 2.16595 0.00010 -0.00063 -0.00054 -0.00132 2.16463 A24 2.23337 0.00003 -0.00179 -0.00121 -0.00318 2.23019 A25 1.86329 -0.00018 0.00084 -0.00118 -0.00033 1.86296 D1 -0.73141 0.00002 0.00041 -0.00069 -0.00028 -0.73170 D2 2.65614 0.00028 0.00995 0.01676 0.02665 2.68279 D3 -2.78082 -0.00004 -0.00071 0.00020 -0.00045 -2.78127 D4 0.60673 0.00022 0.00883 0.01765 0.02648 0.63321 D5 1.37169 -0.00001 -0.00021 -0.00059 -0.00076 1.37093 D6 -1.52394 0.00025 0.00933 0.01687 0.02617 -1.49777 D7 0.04486 0.00015 0.00902 0.01168 0.02068 0.06554 D8 -3.09885 -0.00003 0.00851 0.00304 0.01156 -3.08729 D9 2.12976 0.00021 0.01210 0.01296 0.02504 2.15481 D10 -1.01396 0.00004 0.01159 0.00432 0.01593 -0.99803 D11 -2.03968 0.00011 0.01366 0.01062 0.02422 -2.01546 D12 1.09978 -0.00006 0.01315 0.00198 0.01510 1.11488 D13 -3.00705 0.00014 0.00105 0.00490 0.00589 -3.00116 D14 -0.06731 -0.00006 -0.00699 -0.00945 -0.01658 -0.08389 D15 1.20277 0.00009 -0.00235 0.00393 0.00157 1.20435 D16 -2.14067 -0.00011 -0.01039 -0.01042 -0.02089 -2.16156 D17 -0.94267 0.00009 -0.00486 0.00472 -0.00012 -0.94279 D18 1.99707 -0.00011 -0.01289 -0.00963 -0.02258 1.97449 D19 -0.00376 -0.00018 -0.00742 -0.00929 -0.01665 -0.02041 D20 3.14007 0.00001 -0.00687 -0.00022 -0.00710 3.13296 D21 0.04371 0.00005 0.00699 0.00278 0.00979 0.05350 D22 3.13995 -0.00008 0.00299 -0.00201 0.00100 3.14095 D23 -3.09189 0.00002 0.00754 0.00275 0.01027 -3.08162 D24 0.00434 -0.00010 0.00354 -0.00204 0.00148 0.00583 D25 3.10171 0.00013 0.00337 0.00312 0.00646 3.10817 D26 -0.04560 0.00016 0.00284 0.00316 0.00600 -0.03960 D27 -0.14095 -0.00026 -0.00539 -0.01018 -0.01562 -0.15657 D28 -3.07039 -0.00006 0.00288 0.00480 0.00766 -3.06273 D29 3.00637 -0.00028 -0.00486 -0.01022 -0.01517 2.99120 D30 0.07693 -0.00008 0.00341 0.00476 0.00811 0.08504 Item Value Threshold Converged? Maximum Force 0.002089 0.002500 YES RMS Force 0.000392 0.001667 YES Maximum Displacement 0.023624 0.010000 NO RMS Displacement 0.008239 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558534 0.000000 3 C 3.739085 1.557696 0.000000 4 C 2.526861 2.264867 2.167624 0.000000 5 N 2.967503 3.561472 3.466886 1.352225 0.000000 6 N 3.669396 2.394641 1.389790 1.318708 2.331563 7 N 1.444804 1.452589 2.329660 1.368977 2.375063 8 O 4.873101 2.451021 1.213821 3.348512 4.599067 9 H 1.094441 2.742116 4.145616 3.351611 3.934865 10 H 1.095060 3.435240 4.399767 2.750402 2.707749 11 H 1.100649 3.034908 4.204979 3.065343 3.405139 12 H 2.960035 1.095736 2.207726 3.057725 4.305292 13 H 2.864825 1.098190 2.197888 2.986910 4.203613 14 H 3.972274 4.280291 3.845345 2.020930 1.007545 15 H 2.712207 4.026862 4.249403 2.083718 1.005051 6 7 8 9 10 6 N 0.000000 7 N 2.289695 0.000000 8 O 2.337270 3.501660 0.000000 9 H 4.353200 2.079985 5.164732 0.000000 10 H 4.031402 2.098800 5.585215 1.758836 0.000000 11 H 4.154202 2.130481 5.294267 1.778295 1.783749 12 H 3.165089 2.126372 2.807585 2.745168 3.785830 13 H 3.105568 2.127650 2.831858 3.013691 3.893085 14 H 2.512649 3.262355 4.847241 4.927697 3.682413 15 H 3.255567 2.645325 5.430652 3.689490 2.145379 11 12 13 14 15 11 H 0.000000 12 H 3.609308 0.000000 13 H 2.956425 1.783657 0.000000 14 H 4.373388 5.036091 4.938078 0.000000 15 H 3.091390 4.697662 4.598992 1.736522 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957765 -1.323851 0.036765 2 6 0 0.598547 -1.223997 -0.000508 3 6 0 1.529406 0.024963 0.003717 4 6 0 -0.513622 0.748906 -0.019387 5 7 0 -1.551040 1.615566 0.014916 6 7 0 0.736883 1.166631 0.007757 7 7 0 -0.711798 -0.603730 -0.091497 8 8 0 2.741704 -0.034815 0.014711 9 1 0 -1.884805 -2.270036 -0.508407 10 1 0 -2.779686 -0.758744 -0.415184 11 1 0 -2.217975 -1.548404 1.082373 12 1 0 0.810199 -1.878071 -0.853754 13 1 0 0.723574 -1.800024 0.926088 14 1 0 -1.328101 2.598136 0.014264 15 1 0 -2.514545 1.330265 -0.004825 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7922212 1.8150409 1.2478795 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3942627435 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122139425 A.U. after 11 cycles Convg = 0.6250D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001282105 RMS 0.000287821 Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 8.31D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00287 0.01686 0.02117 0.02585 0.03079 Eigenvalues --- 0.03151 0.03183 0.03524 0.06162 0.07521 Eigenvalues --- 0.07960 0.08002 0.08916 0.09796 0.15895 Eigenvalues --- 0.15996 0.16025 0.16088 0.16239 0.23693 Eigenvalues --- 0.24001 0.25006 0.25535 0.31359 0.32875 Eigenvalues --- 0.34230 0.34340 0.34547 0.34561 0.34663 Eigenvalues --- 0.45570 0.47593 0.57581 0.61152 0.62787 Eigenvalues --- 0.65895 0.71359 0.79519 0.999631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.36330 0.11916 -0.83807 0.25452 0.11972 DIIS coeff's: -0.01184 -0.00679 Cosine: 0.766 > 0.500 Length: 1.288 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00920145 RMS(Int)= 0.00009178 Iteration 2 RMS(Cart)= 0.00010210 RMS(Int)= 0.00005192 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005192 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73028 0.00017 -0.00088 0.00072 -0.00017 2.73012 R2 2.06819 -0.00004 -0.00017 -0.00016 -0.00033 2.06787 R3 2.06936 0.00004 0.00022 0.00001 0.00023 2.06960 R4 2.07993 0.00001 0.00070 -0.00031 0.00039 2.08032 R5 2.94362 -0.00082 -0.00361 -0.00158 -0.00520 2.93842 R6 2.74500 0.00050 -0.00242 0.00112 -0.00125 2.74375 R7 2.07064 0.00008 -0.00059 0.00003 -0.00056 2.07008 R8 2.07528 -0.00002 0.00077 0.00009 0.00086 2.07614 R9 2.62632 -0.00128 -0.00255 -0.00115 -0.00374 2.62258 R10 2.29379 0.00076 0.00143 -0.00027 0.00116 2.29495 R11 2.55533 -0.00015 -0.00141 -0.00016 -0.00158 2.55376 R12 2.49200 0.00102 0.00008 0.00040 0.00046 2.49246 R13 2.58699 0.00017 -0.00050 0.00097 0.00050 2.58749 R14 1.90398 0.00026 -0.00168 0.00059 -0.00109 1.90289 R15 1.89927 0.00031 -0.00111 0.00036 -0.00075 1.89852 A1 1.90624 -0.00008 -0.00109 0.00070 -0.00040 1.90585 A2 1.93203 0.00005 0.00063 -0.00017 0.00045 1.93248 A3 1.97132 -0.00004 0.00102 -0.00087 0.00015 1.97147 A4 1.86565 0.00001 0.00042 -0.00037 0.00002 1.86566 A5 1.88872 0.00007 -0.00051 0.00042 -0.00009 1.88863 A6 1.89644 -0.00000 -0.00047 0.00033 -0.00014 1.89629 A7 1.76895 0.00018 -0.00006 0.00056 0.00062 1.76958 A8 1.94475 0.00007 0.00226 0.00168 0.00395 1.94870 A9 1.92862 -0.00010 -0.00464 -0.00014 -0.00483 1.92379 A10 1.96098 -0.00011 0.00157 0.00018 0.00167 1.96265 A11 1.96008 0.00003 0.00014 -0.00109 -0.00094 1.95914 A12 1.89856 -0.00005 0.00056 -0.00104 -0.00047 1.89809 A13 1.89430 0.00042 0.00034 0.00056 0.00093 1.89522 A14 2.16202 -0.00039 0.00049 -0.00063 -0.00015 2.16187 A15 2.22681 -0.00002 -0.00084 0.00010 -0.00075 2.22606 A16 2.12230 0.00022 0.00184 -0.00073 0.00107 2.12337 A17 2.12180 0.00020 -0.00007 0.00033 0.00022 2.12201 A18 2.03907 -0.00042 -0.00177 0.00040 -0.00129 2.03777 A19 2.04345 0.00004 0.00112 0.00021 0.00130 2.04476 A20 2.15681 -0.00003 -0.00160 -0.00025 -0.00188 2.15493 A21 2.08167 -0.00001 0.00022 -0.00027 -0.00008 2.08160 A22 1.85509 0.00014 0.00024 -0.00036 -0.00010 1.85499 A23 2.16463 0.00017 -0.00079 -0.00077 -0.00179 2.16284 A24 2.23019 0.00010 -0.00242 -0.00129 -0.00392 2.22627 A25 1.86296 -0.00031 0.00016 -0.00171 -0.00155 1.86141 D1 -0.73170 -0.00002 0.00095 0.00012 0.00111 -0.73058 D2 2.68279 0.00024 0.01688 0.02029 0.03717 2.71995 D3 -2.78127 -0.00002 0.00081 0.00025 0.00107 -2.78020 D4 0.63321 0.00024 0.01674 0.02042 0.03713 0.67034 D5 1.37093 -0.00002 0.00023 0.00057 0.00082 1.37175 D6 -1.49777 0.00024 0.01616 0.02074 0.03687 -1.46090 D7 0.06554 -0.00008 0.01023 0.00413 0.01445 0.07999 D8 -3.08729 0.00013 0.01111 0.00658 0.01772 -3.06957 D9 2.15481 -0.00007 0.01307 0.00543 0.01856 2.17337 D10 -0.99803 0.00014 0.01395 0.00787 0.02184 -0.97619 D11 -2.01546 -0.00016 0.01212 0.00515 0.01731 -1.99815 D12 1.11488 0.00005 0.01301 0.00759 0.02059 1.13547 D13 -3.00116 0.00023 0.00572 0.01128 0.01705 -2.98411 D14 -0.08389 0.00006 -0.00775 -0.00527 -0.01295 -0.09684 D15 1.20435 0.00009 0.00236 0.00891 0.01127 1.21562 D16 -2.16156 -0.00008 -0.01111 -0.00765 -0.01873 -2.18029 D17 -0.94279 0.00022 0.00036 0.01096 0.01134 -0.93144 D18 1.97449 0.00005 -0.01311 -0.00559 -0.01866 1.95583 D19 -0.02041 0.00009 -0.00886 -0.00121 -0.01011 -0.03052 D20 3.13296 -0.00013 -0.00983 -0.00376 -0.01355 3.11942 D21 0.05350 -0.00004 0.00545 0.00238 0.00782 0.06132 D22 3.14095 -0.00017 -0.00037 -0.00447 -0.00485 3.13610 D23 -3.08162 -0.00002 0.00735 0.00212 0.00948 -3.07214 D24 0.00583 -0.00015 0.00153 -0.00473 -0.00319 0.00263 D25 3.10817 -0.00004 0.00598 -0.00289 0.00304 3.11121 D26 -0.03960 -0.00006 0.00418 -0.00264 0.00146 -0.03814 D27 -0.15657 -0.00022 -0.01273 -0.01164 -0.02436 -0.18092 D28 -3.06273 -0.00005 0.00110 0.00564 0.00670 -3.05603 D29 2.99120 -0.00021 -0.01093 -0.01189 -0.02278 2.96842 D30 0.08504 -0.00003 0.00290 0.00540 0.00828 0.09332 Item Value Threshold Converged? Maximum Force 0.001282 0.002500 YES RMS Force 0.000288 0.001667 YES Maximum Displacement 0.027943 0.010000 NO RMS Displacement 0.009219 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.556654 0.000000 3 C 3.735066 1.554947 0.000000 4 C 2.524587 2.263230 2.166126 0.000000 5 N 2.964872 3.559026 3.464784 1.351391 0.000000 6 N 3.666387 2.391578 1.387809 1.318950 2.331738 7 N 1.444717 1.451928 2.327576 1.369240 2.374711 8 O 4.869771 2.448943 1.214436 3.347529 4.597620 9 H 1.094268 2.738978 4.143583 3.355330 3.940071 10 H 1.095183 3.434013 4.399909 2.756262 2.716609 11 H 1.100856 3.033458 4.194713 3.049828 3.384832 12 H 2.963402 1.095441 2.207901 3.063638 4.311362 13 H 2.857904 1.098644 2.192271 2.977532 4.192215 14 H 3.969140 4.278253 3.844588 2.020500 1.006968 15 H 2.708696 4.023031 4.245778 2.081598 1.004653 6 7 8 9 10 6 N 0.000000 7 N 2.289214 0.000000 8 O 2.335580 3.499754 0.000000 9 H 4.356055 2.079492 5.161341 0.000000 10 H 4.036948 2.099135 5.584636 1.758807 0.000000 11 H 4.136973 2.130670 5.287885 1.778265 1.783924 12 H 3.170542 2.126717 2.801976 2.749369 3.787666 13 H 3.093214 2.126769 2.832457 3.001788 3.887769 14 H 2.514270 3.261857 4.847213 4.933086 3.690414 15 H 3.254631 2.643020 5.427742 3.692359 2.152171 11 12 13 14 15 11 H 0.000000 12 H 3.614582 0.000000 13 H 2.950303 1.783487 0.000000 14 H 4.351404 5.042888 4.926638 0.000000 15 H 3.074194 4.700283 4.588625 1.735643 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955256 -1.323602 0.039828 2 6 0 0.599087 -1.221860 0.001645 3 6 0 1.527488 0.025501 0.006252 4 6 0 -0.514258 0.748471 -0.019978 5 7 0 -1.551904 1.613587 0.013546 6 7 0 0.736417 1.165725 0.016649 7 7 0 -0.710659 -0.604057 -0.103133 8 8 0 2.740476 -0.033704 0.009325 9 1 0 -1.879559 -2.281131 -0.484417 10 1 0 -2.778285 -0.770448 -0.425007 11 1 0 -2.216011 -1.526038 1.090023 12 1 0 0.817499 -1.885159 -0.842347 13 1 0 0.718609 -1.787739 0.935729 14 1 0 -1.331328 2.596100 0.012977 15 1 0 -2.514076 1.326204 -0.017471 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7978351 1.8167651 1.2495188 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.5787850177 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122178813 A.U. after 11 cycles Convg = 0.6640D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001167814 RMS 0.000271374 Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 9.71D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00200 0.01468 0.01857 0.02688 0.03066 Eigenvalues --- 0.03172 0.03212 0.03471 0.06268 0.07524 Eigenvalues --- 0.07936 0.08010 0.08949 0.10070 0.15979 Eigenvalues --- 0.15998 0.16033 0.16210 0.16237 0.23410 Eigenvalues --- 0.23941 0.24926 0.25548 0.31530 0.34040 Eigenvalues --- 0.34318 0.34424 0.34549 0.34581 0.35352 Eigenvalues --- 0.45735 0.47882 0.61127 0.61827 0.63276 Eigenvalues --- 0.66963 0.71363 0.84774 0.997191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.89992 -0.59665 -0.54820 0.20810 0.06964 DIIS coeff's: -0.02134 -0.01123 -0.00024 Cosine: 0.915 > 0.500 Length: 1.346 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01402730 RMS(Int)= 0.00021721 Iteration 2 RMS(Cart)= 0.00025886 RMS(Int)= 0.00010650 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010650 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73012 0.00042 0.00032 0.00040 0.00072 2.73084 R2 2.06787 -0.00006 -0.00023 -0.00042 -0.00064 2.06722 R3 2.06960 0.00005 0.00020 0.00023 0.00043 2.07002 R4 2.08032 -0.00002 0.00031 0.00002 0.00034 2.08065 R5 2.93842 0.00017 -0.00497 -0.00044 -0.00545 2.93297 R6 2.74375 0.00117 0.00027 0.00100 0.00133 2.74508 R7 2.07008 0.00009 -0.00026 -0.00024 -0.00050 2.06959 R8 2.07614 -0.00006 0.00057 0.00025 0.00083 2.07696 R9 2.62258 0.00015 -0.00370 -0.00010 -0.00388 2.61870 R10 2.29495 0.00030 0.00127 0.00011 0.00138 2.29633 R11 2.55376 0.00047 -0.00101 -0.00016 -0.00118 2.55258 R12 2.49246 0.00089 0.00165 -0.00040 0.00124 2.49370 R13 2.58749 0.00049 0.00106 0.00029 0.00141 2.58890 R14 1.90289 0.00081 -0.00022 0.00022 -0.00000 1.90289 R15 1.89852 0.00075 0.00005 0.00019 0.00024 1.89876 A1 1.90585 -0.00017 -0.00060 -0.00137 -0.00197 1.90387 A2 1.93248 -0.00002 0.00047 -0.00031 0.00016 1.93263 A3 1.97147 0.00005 -0.00006 0.00080 0.00074 1.97221 A4 1.86566 0.00004 0.00002 0.00014 0.00014 1.86580 A5 1.88863 0.00008 0.00029 0.00032 0.00062 1.88925 A6 1.89629 0.00002 -0.00010 0.00041 0.00031 1.89660 A7 1.76958 0.00009 0.00101 -0.00020 0.00090 1.77048 A8 1.94870 -0.00003 0.00245 0.00085 0.00330 1.95200 A9 1.92379 0.00013 -0.00270 0.00023 -0.00252 1.92127 A10 1.96265 -0.00005 0.00086 0.00047 0.00128 1.96393 A11 1.95914 -0.00006 -0.00017 -0.00156 -0.00170 1.95744 A12 1.89809 -0.00007 -0.00136 0.00021 -0.00115 1.89694 A13 1.89522 0.00012 0.00100 0.00016 0.00110 1.89632 A14 2.16187 -0.00032 -0.00110 0.00013 -0.00094 2.16093 A15 2.22606 0.00019 0.00010 -0.00029 -0.00016 2.22590 A16 2.12337 0.00014 0.00100 0.00032 0.00127 2.12464 A17 2.12201 -0.00004 0.00012 -0.00042 -0.00035 2.12166 A18 2.03777 -0.00010 -0.00112 0.00009 -0.00093 2.03684 A19 2.04476 -0.00009 0.00080 0.00001 0.00073 2.04548 A20 2.15493 0.00010 -0.00120 -0.00057 -0.00185 2.15309 A21 2.08160 -0.00003 -0.00019 -0.00014 -0.00041 2.08118 A22 1.85499 0.00011 0.00000 -0.00000 -0.00004 1.85495 A23 2.16284 0.00016 -0.00156 -0.00103 -0.00316 2.15967 A24 2.22627 0.00002 -0.00299 -0.00346 -0.00695 2.21931 A25 1.86141 -0.00022 -0.00203 -0.00061 -0.00294 1.85847 D1 -0.73058 -0.00007 0.00122 -0.00088 0.00040 -0.73018 D2 2.71995 0.00018 0.03317 0.02280 0.05594 2.77589 D3 -2.78020 -0.00000 0.00133 -0.00003 0.00134 -2.77886 D4 0.67034 0.00025 0.03327 0.02365 0.05687 0.72721 D5 1.37175 -0.00005 0.00115 -0.00090 0.00029 1.37204 D6 -1.46090 0.00021 0.03309 0.02277 0.05582 -1.40508 D7 0.07999 -0.00005 0.01169 0.00326 0.01499 0.09498 D8 -3.06957 -0.00004 0.01123 0.00316 0.01440 -3.05517 D9 2.17337 -0.00007 0.01442 0.00408 0.01855 2.19191 D10 -0.97619 -0.00006 0.01395 0.00399 0.01795 -0.95824 D11 -1.99815 -0.00009 0.01246 0.00507 0.01757 -1.98059 D12 1.13547 -0.00007 0.01199 0.00497 0.01697 1.15244 D13 -2.98411 0.00019 0.01633 0.01526 0.03166 -2.95246 D14 -0.09684 0.00000 -0.01018 -0.00467 -0.01480 -0.11164 D15 1.21562 0.00020 0.01245 0.01417 0.02664 1.24226 D16 -2.18029 0.00001 -0.01406 -0.00576 -0.01982 -2.20012 D17 -0.93144 0.00037 0.01372 0.01472 0.02848 -0.90296 D18 1.95583 0.00018 -0.01279 -0.00521 -0.01798 1.93785 D19 -0.03052 0.00009 -0.00849 -0.00048 -0.00898 -0.03950 D20 3.11942 0.00007 -0.00800 -0.00038 -0.00836 3.11106 D21 0.06132 -0.00008 0.00457 0.00282 0.00737 0.06869 D22 3.13610 -0.00027 -0.00619 -0.00935 -0.01554 3.12055 D23 -3.07214 -0.00005 0.00542 0.00347 0.00891 -3.06324 D24 0.00263 -0.00024 -0.00534 -0.00869 -0.01401 -0.01138 D25 3.11121 -0.00008 0.00257 -0.00234 0.00023 3.11144 D26 -0.03814 -0.00011 0.00176 -0.00297 -0.00123 -0.03937 D27 -0.18092 -0.00015 -0.02225 -0.01582 -0.03801 -0.21893 D28 -3.05603 0.00002 0.00524 0.00457 0.00978 -3.04625 D29 2.96842 -0.00013 -0.02145 -0.01519 -0.03656 2.93186 D30 0.09332 0.00004 0.00604 0.00520 0.01122 0.10454 Item Value Threshold Converged? Maximum Force 0.001168 0.002500 YES RMS Force 0.000271 0.001667 YES Maximum Displacement 0.049521 0.010000 NO RMS Displacement 0.014083 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.555456 0.000000 3 C 3.730787 1.552060 0.000000 4 C 2.521257 2.261919 2.164950 0.000000 5 N 2.960567 3.557068 3.463175 1.350768 0.000000 6 N 3.662505 2.388492 1.385757 1.319609 2.332591 7 N 1.445097 1.452634 2.326687 1.369986 2.374589 8 O 4.866128 2.446331 1.215167 3.347131 4.597003 9 H 1.093928 2.734419 4.141854 3.359655 3.946386 10 H 1.095410 3.433764 4.402723 2.765482 2.729696 11 H 1.101033 3.032606 4.178824 3.026422 3.353942 12 H 2.972821 1.095178 2.207504 3.070047 4.318716 13 H 2.844752 1.099082 2.188208 2.968217 4.180111 14 H 3.964816 4.276737 3.844125 2.020377 1.006967 15 H 2.704807 4.020427 4.243137 2.080129 1.004779 6 7 8 9 10 6 N 0.000000 7 N 2.289752 0.000000 8 O 2.334263 3.499010 0.000000 9 H 4.359733 2.078146 5.158623 0.000000 10 H 4.046295 2.099750 5.587000 1.758805 0.000000 11 H 4.110890 2.131650 5.274896 1.778530 1.784452 12 H 3.175483 2.128016 2.796338 2.760366 3.793118 13 H 3.082001 2.126546 2.833272 2.976735 3.877757 14 H 2.516256 3.262004 4.847875 4.940821 3.703925 15 H 3.254794 2.640911 5.426004 3.696097 2.161748 11 12 13 14 15 11 H 0.000000 12 H 3.627875 0.000000 13 H 2.939335 1.782894 0.000000 14 H 4.317429 5.051112 4.914732 0.000000 15 H 3.052740 4.703639 4.579544 1.735541 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951819 -1.323370 0.049106 2 6 0 0.601028 -1.219430 -0.001126 3 6 0 1.525746 0.027047 0.008005 4 6 0 -0.515559 0.747559 -0.022681 5 7 0 -1.554391 1.610180 0.013197 6 7 0 0.735319 1.165138 0.025266 7 7 0 -0.709680 -0.604961 -0.122023 8 8 0 2.739504 -0.031429 0.009356 9 1 0 -1.872930 -2.296669 -0.443991 10 1 0 -2.778322 -0.788853 -0.431629 11 1 0 -2.208931 -1.492347 1.106279 12 1 0 0.828867 -1.889672 -0.836757 13 1 0 0.711666 -1.778269 0.938789 14 1 0 -1.336383 2.593258 0.016924 15 1 0 -2.515115 1.320652 -0.039370 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8042735 1.8177457 1.2511549 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.7109419595 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122231842 A.U. after 12 cycles Convg = 0.3859D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001564392 RMS 0.000363278 Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.20D+00 RLast= 1.36D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00102 0.01039 0.01798 0.02705 0.03030 Eigenvalues --- 0.03162 0.03231 0.03576 0.06223 0.07520 Eigenvalues --- 0.07953 0.08000 0.08933 0.10052 0.15999 Eigenvalues --- 0.16029 0.16039 0.16125 0.16244 0.22902 Eigenvalues --- 0.23887 0.24928 0.25462 0.31437 0.34195 Eigenvalues --- 0.34320 0.34535 0.34544 0.34608 0.42024 Eigenvalues --- 0.45783 0.47659 0.61128 0.62482 0.64614 Eigenvalues --- 0.71112 0.74389 0.95257 0.986081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.427 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02962032 RMS(Int)= 0.00092955 Iteration 2 RMS(Cart)= 0.00114690 RMS(Int)= 0.00038040 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00038040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73084 0.00058 0.00000 0.00217 0.00217 2.73300 R2 2.06722 -0.00003 0.00000 -0.00119 -0.00119 2.06604 R3 2.07002 0.00001 0.00000 0.00071 0.00071 2.07074 R4 2.08065 -0.00005 0.00000 0.00051 0.00051 2.08116 R5 2.93297 0.00108 0.00000 -0.00839 -0.00856 2.92441 R6 2.74508 0.00121 0.00000 0.00362 0.00387 2.74895 R7 2.06959 0.00009 0.00000 -0.00087 -0.00087 2.06872 R8 2.07696 -0.00014 0.00000 0.00114 0.00114 2.07811 R9 2.61870 0.00156 0.00000 -0.00564 -0.00596 2.61274 R10 2.29633 -0.00032 0.00000 0.00218 0.00218 2.29851 R11 2.55258 0.00081 0.00000 -0.00168 -0.00168 2.55090 R12 2.49370 0.00021 0.00000 0.00177 0.00173 2.49543 R13 2.58890 0.00066 0.00000 0.00313 0.00340 2.59230 R14 1.90289 0.00086 0.00000 0.00029 0.00029 1.90318 R15 1.89876 0.00073 0.00000 0.00061 0.00061 1.89937 A1 1.90387 -0.00008 0.00000 -0.00327 -0.00327 1.90060 A2 1.93263 -0.00003 0.00000 0.00059 0.00059 1.93323 A3 1.97221 0.00005 0.00000 0.00082 0.00082 1.97303 A4 1.86580 0.00000 0.00000 0.00001 0.00001 1.86581 A5 1.88925 0.00004 0.00000 0.00127 0.00127 1.89051 A6 1.89660 0.00002 0.00000 0.00057 0.00057 1.89717 A7 1.77048 -0.00005 0.00000 0.00180 0.00219 1.77267 A8 1.95200 -0.00004 0.00000 0.00497 0.00492 1.95692 A9 1.92127 0.00021 0.00000 -0.00340 -0.00358 1.91769 A10 1.96393 -0.00003 0.00000 0.00133 0.00114 1.96507 A11 1.95744 -0.00006 0.00000 -0.00295 -0.00299 1.95445 A12 1.89694 -0.00003 0.00000 -0.00157 -0.00152 1.89542 A13 1.89632 -0.00021 0.00000 0.00165 0.00145 1.89778 A14 2.16093 -0.00005 0.00000 -0.00140 -0.00130 2.15962 A15 2.22590 0.00026 0.00000 -0.00024 -0.00014 2.22576 A16 2.12464 -0.00006 0.00000 0.00183 0.00160 2.12625 A17 2.12166 -0.00024 0.00000 -0.00112 -0.00134 2.12032 A18 2.03684 0.00030 0.00000 -0.00073 -0.00028 2.03657 A19 2.04548 -0.00014 0.00000 0.00070 0.00026 2.04575 A20 2.15309 0.00015 0.00000 -0.00370 -0.00414 2.14895 A21 2.08118 -0.00003 0.00000 -0.00124 -0.00168 2.07951 A22 1.85495 -0.00000 0.00000 -0.00020 -0.00032 1.85463 A23 2.15967 0.00004 0.00000 -0.00763 -0.00966 2.15001 A24 2.21931 -0.00006 0.00000 -0.01509 -0.01684 2.20247 A25 1.85847 -0.00003 0.00000 -0.00593 -0.00685 1.85162 D1 -0.73018 -0.00008 0.00000 0.00008 0.00034 -0.72984 D2 2.77589 0.00014 0.00000 0.11198 0.11172 2.88760 D3 -2.77886 -0.00002 0.00000 0.00170 0.00196 -2.77690 D4 0.72721 0.00020 0.00000 0.11360 0.11334 0.84055 D5 1.37204 -0.00005 0.00000 -0.00006 0.00020 1.37224 D6 -1.40508 0.00016 0.00000 0.11184 0.11158 -1.29350 D7 0.09498 -0.00011 0.00000 0.02279 0.02291 0.11789 D8 -3.05517 -0.00007 0.00000 0.02399 0.02403 -3.03114 D9 2.19191 -0.00019 0.00000 0.02772 0.02786 2.21977 D10 -0.95824 -0.00014 0.00000 0.02891 0.02898 -0.92926 D11 -1.98059 -0.00011 0.00000 0.02670 0.02674 -1.95385 D12 1.15244 -0.00007 0.00000 0.02790 0.02786 1.18030 D13 -2.95246 0.00020 0.00000 0.06941 0.06962 -2.88283 D14 -0.11164 0.00001 0.00000 -0.02457 -0.02456 -0.13620 D15 1.24226 0.00029 0.00000 0.06186 0.06196 1.30422 D16 -2.20012 0.00010 0.00000 -0.03212 -0.03222 -2.23233 D17 -0.90296 0.00039 0.00000 0.06517 0.06537 -0.83759 D18 1.93785 0.00021 0.00000 -0.02881 -0.02881 1.90904 D19 -0.03950 0.00015 0.00000 -0.01138 -0.01141 -0.05091 D20 3.11106 0.00011 0.00000 -0.01263 -0.01257 3.09849 D21 0.06869 -0.00004 0.00000 0.01538 0.01532 0.08402 D22 3.12055 -0.00038 0.00000 -0.03999 -0.03999 3.08056 D23 -3.06324 -0.00002 0.00000 0.01705 0.01705 -3.04619 D24 -0.01138 -0.00035 0.00000 -0.03832 -0.03826 -0.04964 D25 3.11144 -0.00015 0.00000 -0.00439 -0.00439 3.10705 D26 -0.03937 -0.00017 0.00000 -0.00599 -0.00605 -0.04542 D27 -0.21893 -0.00009 0.00000 -0.07693 -0.07678 -0.29571 D28 -3.04625 0.00008 0.00000 0.01949 0.01939 -3.02687 D29 2.93186 -0.00007 0.00000 -0.07535 -0.07514 2.85672 D30 0.10454 0.00010 0.00000 0.02107 0.02102 0.12556 Item Value Threshold Converged? Maximum Force 0.001564 0.002500 YES RMS Force 0.000363 0.001667 YES Maximum Displacement 0.105668 0.010000 NO RMS Displacement 0.029905 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.551639 0.000000 3 C 3.721236 1.547532 0.000000 4 C 2.513251 2.259204 2.162862 0.000000 5 N 2.950680 3.553259 3.460369 1.349879 0.000000 6 N 3.652873 2.383461 1.382605 1.320527 2.333652 7 N 1.446243 1.454682 2.326740 1.371786 2.374497 8 O 4.857697 2.442355 1.216321 3.346273 4.595798 9 H 1.093299 2.723446 4.136953 3.365458 3.955861 10 H 1.095786 3.432887 4.410367 2.785146 2.757054 11 H 1.101304 3.028302 4.142162 2.976666 3.289493 12 H 2.992323 1.094717 2.206640 3.079355 4.330168 13 H 2.813789 1.099686 2.182042 2.952264 4.158528 14 H 3.954790 4.273295 3.842517 2.019860 1.007119 15 H 2.699473 4.015669 4.238178 2.077330 1.005104 6 7 8 9 10 6 N 0.000000 7 N 2.291875 0.000000 8 O 2.332330 3.499068 0.000000 9 H 4.363527 2.076310 5.152335 0.000000 10 H 4.065980 2.101457 5.593881 1.758606 0.000000 11 H 4.054200 2.133431 5.242753 1.779055 1.785342 12 H 3.182209 2.130249 2.787258 2.784474 3.804431 13 H 3.064571 2.126729 2.835542 2.918365 3.853696 14 H 2.518384 3.262176 4.848031 4.952715 3.732805 15 H 3.254135 2.636563 5.422255 3.703961 2.183286 11 12 13 14 15 11 H 0.000000 12 H 3.654928 0.000000 13 H 2.913130 1.782039 0.000000 14 H 4.246242 5.063168 4.893794 0.000000 15 H 3.015358 4.707110 4.565347 1.735099 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.943428 -1.322520 0.071446 2 6 0 0.604601 -1.215197 -0.011563 3 6 0 1.522658 0.030380 0.012224 4 6 0 -0.518266 0.745121 -0.029561 5 7 0 -1.559936 1.602566 0.013867 6 7 0 0.732050 1.164303 0.039636 7 7 0 -0.708327 -0.607024 -0.161383 8 8 0 2.737675 -0.025900 0.014231 9 1 0 -1.858495 -2.324472 -0.357717 10 1 0 -2.780010 -0.828658 -0.435483 11 1 0 -2.188273 -1.423456 1.140433 12 1 0 0.850568 -1.892968 -0.835295 13 1 0 0.697369 -1.766160 0.935613 14 1 0 -1.346173 2.586654 0.026677 15 1 0 -2.516279 1.310636 -0.088199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8161335 1.8196930 1.2547138 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.9433990695 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122305840 A.U. after 12 cycles Convg = 0.5526D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003885086 RMS 0.000698632 Step number 10 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.73D-01 DXMaxT set to 8.18D-01 Eigenvalues --- 0.00104 0.00915 0.01810 0.02729 0.03025 Eigenvalues --- 0.03169 0.03289 0.03583 0.06204 0.07513 Eigenvalues --- 0.07985 0.08012 0.08943 0.10077 0.15999 Eigenvalues --- 0.16027 0.16043 0.16100 0.16238 0.21722 Eigenvalues --- 0.23723 0.25002 0.25459 0.31382 0.34198 Eigenvalues --- 0.34319 0.34541 0.34543 0.34615 0.43084 Eigenvalues --- 0.45618 0.47871 0.61121 0.62344 0.64526 Eigenvalues --- 0.71105 0.75228 0.95072 1.132591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.352 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01666240 RMS(Int)= 0.00026639 Iteration 2 RMS(Cart)= 0.00032148 RMS(Int)= 0.00009643 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009643 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73300 0.00092 0.00000 0.00203 0.00203 2.73503 R2 2.06604 0.00002 0.00000 -0.00050 -0.00050 2.06553 R3 2.07074 -0.00004 0.00000 0.00026 0.00026 2.07100 R4 2.08116 -0.00012 0.00000 0.00001 0.00001 2.08117 R5 2.92441 0.00240 0.00000 -0.00229 -0.00233 2.92208 R6 2.74895 0.00112 0.00000 0.00310 0.00316 2.75211 R7 2.06872 0.00008 0.00000 -0.00019 -0.00019 2.06853 R8 2.07811 -0.00025 0.00000 0.00008 0.00008 2.07818 R9 2.61274 0.00389 0.00000 -0.00110 -0.00118 2.61157 R10 2.29851 -0.00140 0.00000 0.00057 0.00057 2.29909 R11 2.55090 0.00136 0.00000 -0.00009 -0.00009 2.55082 R12 2.49543 -0.00101 0.00000 0.00049 0.00048 2.49591 R13 2.59230 0.00106 0.00000 0.00220 0.00226 2.59456 R14 1.90318 0.00086 0.00000 0.00067 0.00067 1.90385 R15 1.89937 0.00066 0.00000 0.00074 0.00074 1.90011 A1 1.90060 0.00003 0.00000 -0.00145 -0.00145 1.89915 A2 1.93323 -0.00004 0.00000 0.00049 0.00049 1.93371 A3 1.97303 0.00002 0.00000 -0.00016 -0.00016 1.97287 A4 1.86581 -0.00003 0.00000 -0.00000 -0.00000 1.86580 A5 1.89051 -0.00000 0.00000 0.00087 0.00087 1.89138 A6 1.89717 0.00002 0.00000 0.00027 0.00027 1.89745 A7 1.77267 -0.00030 0.00000 0.00105 0.00116 1.77384 A8 1.95692 -0.00008 0.00000 0.00066 0.00064 1.95756 A9 1.91769 0.00035 0.00000 0.00047 0.00042 1.91811 A10 1.96507 0.00007 0.00000 -0.00032 -0.00037 1.96470 A11 1.95445 -0.00007 0.00000 -0.00122 -0.00124 1.95321 A12 1.89542 0.00002 0.00000 -0.00052 -0.00051 1.89491 A13 1.89778 -0.00070 0.00000 0.00057 0.00054 1.89831 A14 2.15962 0.00040 0.00000 -0.00055 -0.00053 2.15909 A15 2.22576 0.00030 0.00000 -0.00001 0.00001 2.22577 A16 2.12625 -0.00023 0.00000 0.00063 0.00058 2.12682 A17 2.12032 -0.00060 0.00000 -0.00122 -0.00128 2.11904 A18 2.03657 0.00083 0.00000 0.00059 0.00071 2.03727 A19 2.04575 -0.00022 0.00000 -0.00083 -0.00103 2.04472 A20 2.14895 0.00016 0.00000 -0.00240 -0.00260 2.14635 A21 2.07951 -0.00002 0.00000 -0.00138 -0.00159 2.07792 A22 1.85463 -0.00018 0.00000 -0.00013 -0.00015 1.85449 A23 2.15001 -0.00019 0.00000 -0.00566 -0.00613 2.14389 A24 2.20247 -0.00021 0.00000 -0.00914 -0.00954 2.19293 A25 1.85162 0.00036 0.00000 -0.00310 -0.00331 1.84831 D1 -0.72984 -0.00006 0.00000 0.00057 0.00064 -0.72920 D2 2.88760 -0.00001 0.00000 0.05244 0.05236 2.93996 D3 -2.77690 -0.00001 0.00000 0.00116 0.00123 -2.77566 D4 0.84055 0.00003 0.00000 0.05303 0.05296 0.89350 D5 1.37224 -0.00003 0.00000 0.00056 0.00063 1.37287 D6 -1.29350 0.00002 0.00000 0.05243 0.05235 -1.24115 D7 0.11789 -0.00018 0.00000 0.00377 0.00379 0.12169 D8 -3.03114 -0.00016 0.00000 0.00541 0.00542 -3.02572 D9 2.21977 -0.00031 0.00000 0.00432 0.00435 2.22413 D10 -0.92926 -0.00029 0.00000 0.00597 0.00598 -0.92328 D11 -1.95385 -0.00010 0.00000 0.00442 0.00442 -1.94943 D12 1.18030 -0.00008 0.00000 0.00606 0.00605 1.18635 D13 -2.88283 0.00017 0.00000 0.03840 0.03845 -2.84438 D14 -0.13620 0.00003 0.00000 -0.00597 -0.00598 -0.14218 D15 1.30422 0.00041 0.00000 0.03714 0.03717 1.34139 D16 -2.23233 0.00026 0.00000 -0.00723 -0.00726 -2.23959 D17 -0.83759 0.00038 0.00000 0.03899 0.03905 -0.79855 D18 1.90904 0.00023 0.00000 -0.00538 -0.00538 1.90365 D19 -0.05091 0.00020 0.00000 0.00031 0.00030 -0.05061 D20 3.09849 0.00018 0.00000 -0.00141 -0.00140 3.09708 D21 0.08402 0.00008 0.00000 0.00782 0.00780 0.09181 D22 3.08056 -0.00058 0.00000 -0.02935 -0.02934 3.05122 D23 -3.04619 0.00007 0.00000 0.00715 0.00714 -3.03905 D24 -0.04964 -0.00059 0.00000 -0.03002 -0.03000 -0.07964 D25 3.10705 -0.00020 0.00000 -0.00558 -0.00558 3.10147 D26 -0.04542 -0.00020 0.00000 -0.00495 -0.00496 -0.05038 D27 -0.29571 0.00004 0.00000 -0.03714 -0.03712 -0.33282 D28 -3.02687 0.00017 0.00000 0.00787 0.00786 -3.01901 D29 2.85672 0.00003 0.00000 -0.03778 -0.03774 2.81897 D30 0.12556 0.00017 0.00000 0.00723 0.00723 0.13279 Item Value Threshold Converged? Maximum Force 0.003885 0.002500 NO RMS Force 0.000699 0.001667 YES Maximum Displacement 0.056833 0.010000 NO RMS Displacement 0.016748 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.549808 0.000000 3 C 3.716485 1.546299 0.000000 4 C 2.509159 2.258688 2.162437 0.000000 5 N 2.945406 3.552438 3.459933 1.349833 0.000000 6 N 3.647635 2.382394 1.381982 1.320779 2.334207 7 N 1.447315 1.456355 2.328137 1.372981 2.374653 8 O 4.853238 2.441148 1.216625 3.346198 4.595879 9 H 1.093032 2.717546 4.134206 3.367043 3.958694 10 H 1.095926 3.432871 4.415623 2.795164 2.770036 11 H 1.101309 3.025697 4.121548 2.951923 3.257992 12 H 3.003951 1.094619 2.205928 3.081350 4.333314 13 H 2.796225 1.099727 2.181293 2.948816 4.152705 14 H 3.949551 4.272321 3.841911 2.019491 1.007476 15 H 2.699314 4.014487 4.236504 2.076193 1.005494 6 7 8 9 10 6 N 0.000000 7 N 2.293613 0.000000 8 O 2.332037 3.500424 0.000000 9 H 4.363842 2.075996 5.149276 0.000000 10 H 4.075994 2.102843 5.599039 1.758503 0.000000 11 H 4.024804 2.134270 5.222767 1.779402 1.785635 12 H 3.182863 2.131389 2.784600 2.799574 3.811296 13 H 3.062019 2.127364 2.836656 2.884014 3.839782 14 H 2.518548 3.262374 4.847957 4.956664 3.747163 15 H 3.253443 2.634444 5.420804 3.708200 2.194183 11 12 13 14 15 11 H 0.000000 12 H 3.670525 0.000000 13 H 2.899066 1.781666 0.000000 14 H 4.211252 5.065624 4.888814 0.000000 15 H 3.004143 4.705788 4.564191 1.734934 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938413 -1.322391 0.085834 2 6 0 0.606807 -1.213763 -0.021747 3 6 0 1.521614 0.032373 0.014508 4 6 0 -0.519862 0.743822 -0.033963 5 7 0 -1.563711 1.598230 0.015200 6 7 0 0.729669 1.164545 0.044281 7 7 0 -0.708116 -0.608244 -0.180780 8 8 0 2.736993 -0.022266 0.021254 9 1 0 -1.850851 -2.336395 -0.312723 10 1 0 -2.782270 -0.849374 -0.429155 11 1 0 -2.173081 -1.390639 1.159684 12 1 0 0.860903 -1.888679 -0.845224 13 1 0 0.691658 -1.768051 0.924279 14 1 0 -1.351461 2.582940 0.032628 15 1 0 -2.516616 1.306360 -0.118225 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8198836 1.8201708 1.2562688 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.9867698838 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122363586 A.U. after 11 cycles Convg = 0.6168D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004398809 RMS 0.000779795 Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 1.34D-01 DXMaxT set to 8.18D-01 Eigenvalues --- 0.00087 0.00668 0.01806 0.02733 0.03003 Eigenvalues --- 0.03167 0.03346 0.03684 0.06179 0.07512 Eigenvalues --- 0.08001 0.08029 0.08965 0.10038 0.15999 Eigenvalues --- 0.16005 0.16034 0.16106 0.16238 0.21131 Eigenvalues --- 0.23643 0.25108 0.25468 0.31373 0.34202 Eigenvalues --- 0.34315 0.34539 0.34546 0.34620 0.42738 Eigenvalues --- 0.44927 0.47651 0.61104 0.62148 0.64041 Eigenvalues --- 0.70454 0.73049 0.85448 1.041501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.331 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04596930 RMS(Int)= 0.00198653 Iteration 2 RMS(Cart)= 0.00231356 RMS(Int)= 0.00068821 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00068820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068820 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73503 0.00091 0.00000 0.00666 0.00666 2.74169 R2 2.06553 0.00005 0.00000 -0.00111 -0.00111 2.06442 R3 2.07100 -0.00007 0.00000 0.00042 0.00042 2.07142 R4 2.08117 -0.00013 0.00000 -0.00040 -0.00040 2.08077 R5 2.92208 0.00264 0.00000 -0.00216 -0.00239 2.91969 R6 2.75211 0.00073 0.00000 0.00930 0.00972 2.76183 R7 2.06853 0.00005 0.00000 -0.00015 -0.00015 2.06838 R8 2.07818 -0.00026 0.00000 -0.00065 -0.00065 2.07753 R9 2.61157 0.00440 0.00000 0.00066 0.00014 2.61171 R10 2.29909 -0.00176 0.00000 0.00034 0.00034 2.29943 R11 2.55082 0.00141 0.00000 0.00127 0.00127 2.55208 R12 2.49591 -0.00161 0.00000 -0.00001 -0.00009 2.49582 R13 2.59456 0.00105 0.00000 0.00659 0.00699 2.60155 R14 1.90385 0.00063 0.00000 0.00243 0.00243 1.90629 R15 1.90011 0.00044 0.00000 0.00244 0.00244 1.90255 A1 1.89915 0.00008 0.00000 -0.00338 -0.00338 1.89577 A2 1.93371 -0.00004 0.00000 0.00147 0.00147 1.93518 A3 1.97287 0.00002 0.00000 -0.00116 -0.00116 1.97171 A4 1.86580 -0.00005 0.00000 -0.00007 -0.00007 1.86573 A5 1.89138 -0.00003 0.00000 0.00257 0.00257 1.89395 A6 1.89745 0.00002 0.00000 0.00066 0.00066 1.89810 A7 1.77384 -0.00035 0.00000 0.00302 0.00378 1.77762 A8 1.95756 -0.00009 0.00000 -0.00158 -0.00171 1.95585 A9 1.91811 0.00034 0.00000 0.00429 0.00400 1.92210 A10 1.96470 0.00009 0.00000 -0.00249 -0.00277 1.96193 A11 1.95321 -0.00005 0.00000 -0.00237 -0.00252 1.95070 A12 1.89491 0.00005 0.00000 -0.00057 -0.00049 1.89443 A13 1.89831 -0.00087 0.00000 0.00076 0.00054 1.89885 A14 2.15909 0.00061 0.00000 -0.00076 -0.00066 2.15843 A15 2.22577 0.00026 0.00000 0.00003 0.00013 2.22590 A16 2.12682 -0.00029 0.00000 0.00128 0.00090 2.12773 A17 2.11904 -0.00072 0.00000 -0.00446 -0.00484 2.11421 A18 2.03727 0.00101 0.00000 0.00322 0.00396 2.04123 A19 2.04472 -0.00021 0.00000 -0.00487 -0.00690 2.03782 A20 2.14635 0.00010 0.00000 -0.00817 -0.01018 2.13617 A21 2.07792 -0.00002 0.00000 -0.00562 -0.00774 2.07019 A22 1.85449 -0.00025 0.00000 -0.00032 -0.00046 1.85403 A23 2.14389 -0.00027 0.00000 -0.01627 -0.01914 2.12475 A24 2.19293 -0.00023 0.00000 -0.02442 -0.02685 2.16608 A25 1.84831 0.00047 0.00000 -0.00775 -0.00901 1.83930 D1 -0.72920 -0.00004 0.00000 0.00086 0.00141 -0.72780 D2 2.93996 -0.00009 0.00000 0.12511 0.12456 3.06453 D3 -2.77566 -0.00001 0.00000 0.00214 0.00268 -2.77298 D4 0.89350 -0.00006 0.00000 0.12638 0.12584 1.01934 D5 1.37287 -0.00001 0.00000 0.00102 0.00156 1.37443 D6 -1.24115 -0.00006 0.00000 0.12527 0.12472 -1.11643 D7 0.12169 -0.00017 0.00000 -0.00203 -0.00189 0.11980 D8 -3.02572 -0.00018 0.00000 0.00309 0.00313 -3.02259 D9 2.22413 -0.00032 0.00000 -0.00393 -0.00374 2.22039 D10 -0.92328 -0.00032 0.00000 0.00119 0.00128 -0.92200 D11 -1.94943 -0.00008 0.00000 -0.00274 -0.00274 -1.95216 D12 1.18635 -0.00008 0.00000 0.00237 0.00228 1.18863 D13 -2.84438 0.00012 0.00000 0.10178 0.10205 -2.74234 D14 -0.14218 0.00002 0.00000 -0.00564 -0.00566 -0.14784 D15 1.34139 0.00040 0.00000 0.10303 0.10314 1.44453 D16 -2.23959 0.00030 0.00000 -0.00439 -0.00456 -2.24416 D17 -0.79855 0.00029 0.00000 0.10742 0.10770 -0.69084 D18 1.90365 0.00020 0.00000 -0.00001 -0.00000 1.90365 D19 -0.05061 0.00018 0.00000 0.00983 0.00977 -0.04084 D20 3.09708 0.00019 0.00000 0.00447 0.00451 3.10159 D21 0.09181 0.00019 0.00000 0.02447 0.02416 0.11598 D22 3.05122 -0.00067 0.00000 -0.09475 -0.09452 2.95669 D23 -3.03905 0.00016 0.00000 0.01992 0.01969 -3.01935 D24 -0.07964 -0.00070 0.00000 -0.09930 -0.09899 -0.17864 D25 3.10147 -0.00019 0.00000 -0.01975 -0.01976 3.08170 D26 -0.05038 -0.00017 0.00000 -0.01545 -0.01552 -0.06591 D27 -0.33282 0.00009 0.00000 -0.09074 -0.09060 -0.42342 D28 -3.01901 0.00020 0.00000 0.01776 0.01770 -3.00131 D29 2.81897 0.00007 0.00000 -0.09505 -0.09484 2.72414 D30 0.13279 0.00018 0.00000 0.01344 0.01346 0.14625 Item Value Threshold Converged? Maximum Force 0.004399 0.002500 NO RMS Force 0.000780 0.001667 YES Maximum Displacement 0.159235 0.010000 NO RMS Displacement 0.046547 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.543971 0.000000 3 C 3.702517 1.545035 0.000000 4 C 2.498035 2.258044 2.162088 0.000000 5 N 2.931014 3.551415 3.460151 1.350504 0.000000 6 N 3.632142 2.381854 1.382057 1.320731 2.335340 7 N 1.450841 1.461497 2.334631 1.376683 2.375239 8 O 4.838986 2.439731 1.216806 3.346170 4.596742 9 H 1.092443 2.700398 4.122796 3.367104 3.961098 10 H 1.096148 3.432561 4.429951 2.820472 2.801164 11 H 1.101098 3.016647 4.063617 2.889390 3.179738 12 H 3.035126 1.094540 2.203527 3.081633 4.336824 13 H 2.748186 1.099381 2.182847 2.946600 4.145092 14 H 3.935146 4.268968 3.838562 2.016977 1.008764 15 H 2.708612 4.011882 4.231514 2.072273 1.006786 6 7 8 9 10 6 N 0.000000 7 N 2.299545 0.000000 8 O 2.332341 3.506720 0.000000 9 H 4.358791 2.076170 5.136603 0.000000 10 H 4.100509 2.107132 5.613143 1.758161 0.000000 11 H 3.947337 2.136411 5.162942 1.780400 1.786064 12 H 3.180141 2.133937 2.780999 2.841656 3.830769 13 H 3.064826 2.129850 2.839143 2.788511 3.800200 14 H 2.515182 3.261848 4.845065 4.960771 3.782664 15 H 3.248241 2.628396 5.415432 3.724786 2.228760 11 12 13 14 15 11 H 0.000000 12 H 3.710146 0.000000 13 H 2.862768 1.781009 0.000000 14 H 4.124743 5.063854 4.883414 0.000000 15 H 2.996061 4.695641 4.570362 1.733192 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922239 -1.322938 0.127405 2 6 0 0.612687 -1.210609 -0.055131 3 6 0 1.519354 0.038156 0.020197 4 6 0 -0.524513 0.740150 -0.046406 5 7 0 -1.575515 1.585552 0.021055 6 7 0 0.721680 1.166333 0.052088 7 7 0 -0.709047 -0.611773 -0.229455 8 8 0 2.734880 -0.011294 0.046014 9 1 0 -1.826003 -2.361587 -0.197218 10 1 0 -2.789052 -0.904261 -0.396891 11 1 0 -2.124065 -1.312158 1.209794 12 1 0 0.886105 -1.867613 -0.886760 13 1 0 0.680237 -1.784165 0.880342 14 1 0 -1.364293 2.571619 0.046812 15 1 0 -2.513533 1.299185 -0.206392 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8244941 1.8213539 1.2606129 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.0144357331 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122509259 A.U. after 12 cycles Convg = 0.5918D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004717554 RMS 0.000882585 Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 3.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00593 0.01835 0.02752 0.02999 Eigenvalues --- 0.03167 0.03324 0.04108 0.06154 0.07519 Eigenvalues --- 0.08003 0.08044 0.09016 0.10033 0.15992 Eigenvalues --- 0.16001 0.16037 0.16129 0.16237 0.19683 Eigenvalues --- 0.23390 0.25208 0.25474 0.31300 0.34202 Eigenvalues --- 0.34310 0.34534 0.34550 0.34628 0.40950 Eigenvalues --- 0.44654 0.47996 0.61032 0.61690 0.63065 Eigenvalues --- 0.68582 0.72066 0.84524 1.044501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.358 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01595495 RMS(Int)= 0.00023386 Iteration 2 RMS(Cart)= 0.00023032 RMS(Int)= 0.00008905 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008905 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74169 0.00077 0.00000 0.00336 0.00336 2.74505 R2 2.06442 0.00014 0.00000 0.00007 0.00007 2.06449 R3 2.07142 -0.00018 0.00000 -0.00027 -0.00027 2.07115 R4 2.08077 -0.00018 0.00000 -0.00067 -0.00067 2.08010 R5 2.91969 0.00243 0.00000 0.00313 0.00312 2.92281 R6 2.76183 -0.00056 0.00000 0.00359 0.00360 2.76543 R7 2.06838 -0.00005 0.00000 0.00038 0.00038 2.06876 R8 2.07753 -0.00023 0.00000 -0.00111 -0.00111 2.07642 R9 2.61171 0.00472 0.00000 0.00382 0.00380 2.61551 R10 2.29943 -0.00228 0.00000 -0.00103 -0.00103 2.29840 R11 2.55208 0.00152 0.00000 0.00233 0.00233 2.55442 R12 2.49582 -0.00294 0.00000 -0.00127 -0.00126 2.49456 R13 2.60155 0.00074 0.00000 0.00231 0.00232 2.60388 R14 1.90629 -0.00009 0.00000 0.00148 0.00148 1.90777 R15 1.90255 -0.00015 0.00000 0.00140 0.00140 1.90395 A1 1.89577 0.00022 0.00000 -0.00020 -0.00020 1.89557 A2 1.93518 -0.00007 0.00000 0.00024 0.00024 1.93543 A3 1.97171 -0.00002 0.00000 -0.00119 -0.00119 1.97052 A4 1.86573 -0.00005 0.00000 0.00016 0.00016 1.86589 A5 1.89395 -0.00008 0.00000 0.00115 0.00115 1.89510 A6 1.89810 -0.00001 0.00000 -0.00007 -0.00007 1.89804 A7 1.77762 -0.00043 0.00000 0.00050 0.00048 1.77810 A8 1.95585 -0.00010 0.00000 -0.00371 -0.00370 1.95215 A9 1.92210 0.00021 0.00000 0.00463 0.00463 1.92673 A10 1.96193 0.00016 0.00000 -0.00212 -0.00212 1.95981 A11 1.95070 0.00002 0.00000 0.00039 0.00039 1.95109 A12 1.89443 0.00011 0.00000 0.00041 0.00041 1.89484 A13 1.89885 -0.00108 0.00000 -0.00017 -0.00020 1.89865 A14 2.15843 0.00104 0.00000 0.00031 0.00033 2.15876 A15 2.22590 0.00005 0.00000 -0.00015 -0.00013 2.22577 A16 2.12773 -0.00024 0.00000 0.00060 0.00059 2.12832 A17 2.11421 -0.00092 0.00000 -0.00239 -0.00239 2.11181 A18 2.04123 0.00116 0.00000 0.00181 0.00182 2.04305 A19 2.03782 -0.00014 0.00000 -0.00462 -0.00503 2.03279 A20 2.13617 -0.00019 0.00000 -0.00511 -0.00552 2.13065 A21 2.07019 -0.00001 0.00000 -0.00420 -0.00464 2.06555 A22 1.85403 -0.00037 0.00000 0.00016 0.00014 1.85416 A23 2.12475 -0.00035 0.00000 -0.00316 -0.00321 2.12154 A24 2.16608 -0.00028 0.00000 -0.00479 -0.00482 2.16125 A25 1.83930 0.00072 0.00000 -0.00045 -0.00049 1.83881 D1 -0.72780 0.00006 0.00000 -0.00087 -0.00086 -0.72866 D2 3.06453 -0.00037 0.00000 0.01539 0.01537 3.07990 D3 -2.77298 0.00003 0.00000 -0.00108 -0.00107 -2.77405 D4 1.01934 -0.00040 0.00000 0.01518 0.01516 1.03451 D5 1.37443 0.00010 0.00000 -0.00032 -0.00031 1.37412 D6 -1.11643 -0.00033 0.00000 0.01594 0.01592 -1.10051 D7 0.11980 -0.00012 0.00000 -0.01459 -0.01458 0.10522 D8 -3.02259 -0.00018 0.00000 -0.01169 -0.01169 -3.03428 D9 2.22039 -0.00023 0.00000 -0.01857 -0.01857 2.20182 D10 -0.92200 -0.00029 0.00000 -0.01568 -0.01568 -0.93768 D11 -1.95216 -0.00000 0.00000 -0.01734 -0.01733 -1.96950 D12 1.18863 -0.00007 0.00000 -0.01444 -0.01445 1.17418 D13 -2.74234 -0.00006 0.00000 0.02581 0.02582 -2.71652 D14 -0.14784 0.00005 0.00000 0.01090 0.01090 -0.13694 D15 1.44453 0.00023 0.00000 0.03092 0.03093 1.47546 D16 -2.24416 0.00035 0.00000 0.01601 0.01601 -2.22815 D17 -0.69084 -0.00005 0.00000 0.03165 0.03165 -0.65919 D18 1.90365 0.00007 0.00000 0.01674 0.01674 1.92039 D19 -0.04084 0.00007 0.00000 0.01244 0.01244 -0.02840 D20 3.10159 0.00014 0.00000 0.00941 0.00941 3.11100 D21 0.11598 0.00050 0.00000 0.01038 0.01031 0.12629 D22 2.95669 -0.00079 0.00000 -0.04265 -0.04259 2.91410 D23 -3.01935 0.00041 0.00000 0.00576 0.00569 -3.01366 D24 -0.17864 -0.00088 0.00000 -0.04727 -0.04720 -0.22584 D25 3.08170 -0.00008 0.00000 -0.01001 -0.01002 3.07168 D26 -0.06591 -0.00000 0.00000 -0.00559 -0.00559 -0.07149 D27 -0.42342 0.00029 0.00000 -0.01445 -0.01445 -0.43787 D28 -3.00131 0.00019 0.00000 0.00020 0.00020 -3.00111 D29 2.72414 0.00021 0.00000 -0.01885 -0.01885 2.70529 D30 0.14625 0.00011 0.00000 -0.00420 -0.00420 0.14205 Item Value Threshold Converged? Maximum Force 0.004718 0.002500 NO RMS Force 0.000883 0.001667 YES Maximum Displacement 0.066948 0.010000 NO RMS Displacement 0.015967 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.544907 0.000000 3 C 3.701098 1.546684 0.000000 4 C 2.497493 2.260124 2.163301 0.000000 5 N 2.928594 3.554066 3.462639 1.351739 0.000000 6 N 3.630074 2.384652 1.384070 1.320063 2.336225 7 N 1.452619 1.463402 2.337840 1.377913 2.375780 8 O 4.836651 2.440978 1.216261 3.346754 4.598565 9 H 1.092480 2.700045 4.123533 3.368130 3.960545 10 H 1.096008 3.434403 4.434420 2.824209 2.802784 11 H 1.100742 3.015737 4.050025 2.880805 3.169122 12 H 3.046764 1.094739 2.202505 3.077276 4.333559 13 H 2.738800 1.098792 2.187235 2.955599 4.154205 14 H 3.933168 4.269861 3.838260 2.015669 1.009547 15 H 2.716795 4.012786 4.230884 2.070952 1.007529 6 7 8 9 10 6 N 0.000000 7 N 2.301316 0.000000 8 O 2.333618 3.509974 0.000000 9 H 4.359224 2.077593 5.137369 0.000000 10 H 4.103970 2.108750 5.617868 1.758179 0.000000 11 H 3.933488 2.136882 5.145459 1.780875 1.785618 12 H 3.174832 2.134297 2.783899 2.859328 3.838956 13 H 3.076928 2.131341 2.839275 2.767129 3.792084 14 H 2.512719 3.261297 4.843911 4.960624 3.785819 15 H 3.245044 2.626766 5.413930 3.729839 2.234493 11 12 13 14 15 11 H 0.000000 12 H 3.723154 0.000000 13 H 2.857511 1.780955 0.000000 14 H 4.113950 5.056254 4.894033 0.000000 15 H 3.013681 4.685715 4.583470 1.732112 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918725 -1.324007 0.141049 2 6 0 0.614851 -1.211316 -0.070727 3 6 0 1.520001 0.039449 0.021565 4 6 0 -0.525495 0.739926 -0.050164 5 7 0 -1.579771 1.582584 0.024856 6 7 0 0.719245 1.168015 0.049476 7 7 0 -0.710059 -0.612671 -0.237410 8 8 0 2.734763 -0.008155 0.058693 9 1 0 -1.823897 -2.365357 -0.175353 10 1 0 -2.792833 -0.912068 -0.376131 11 1 0 -2.106604 -1.302621 1.225428 12 1 0 0.890105 -1.852072 -0.914599 13 1 0 0.682277 -1.801785 0.853473 14 1 0 -1.366593 2.569099 0.047825 15 1 0 -2.510248 1.300237 -0.238975 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8196398 1.8202168 1.2606461 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8502250276 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122620763 A.U. after 12 cycles Convg = 0.5496D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003469113 RMS 0.000747940 Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 1.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00164 0.00484 0.01828 0.02697 0.02809 Eigenvalues --- 0.03110 0.03249 0.03726 0.06158 0.07525 Eigenvalues --- 0.07954 0.08039 0.09041 0.10059 0.15991 Eigenvalues --- 0.16002 0.16065 0.16135 0.16250 0.19486 Eigenvalues --- 0.23505 0.24791 0.25484 0.31278 0.34125 Eigenvalues --- 0.34271 0.34402 0.34548 0.34563 0.35154 Eigenvalues --- 0.45444 0.48304 0.57720 0.61139 0.62882 Eigenvalues --- 0.65583 0.72095 0.79860 0.993991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.510 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.19587 -2.19587 Cosine: 0.510 > 0.500 Length: 1.969 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03658789 RMS(Int)= 0.00201989 Iteration 2 RMS(Cart)= 0.00166337 RMS(Int)= 0.00115135 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00115134 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74505 0.00009 0.00738 -0.00059 0.00679 2.75184 R2 2.06449 0.00007 0.00015 -0.00019 -0.00004 2.06445 R3 2.07115 -0.00016 -0.00058 -0.00033 -0.00091 2.07024 R4 2.08010 -0.00008 -0.00148 0.00011 -0.00136 2.07874 R5 2.92281 0.00164 0.00684 0.00446 0.01123 2.93403 R6 2.76543 -0.00144 0.00790 -0.00322 0.00474 2.77017 R7 2.06876 -0.00012 0.00083 -0.00041 0.00042 2.06918 R8 2.07642 -0.00011 -0.00245 -0.00002 -0.00247 2.07395 R9 2.61551 0.00347 0.00835 0.00522 0.01347 2.62899 R10 2.29840 -0.00198 -0.00226 -0.00202 -0.00428 2.29412 R11 2.55442 0.00116 0.00513 0.00261 0.00774 2.56216 R12 2.49456 -0.00294 -0.00277 -0.00360 -0.00635 2.48820 R13 2.60388 0.00002 0.00511 -0.00053 0.00467 2.60855 R14 1.90777 -0.00057 0.00325 -0.00036 0.00288 1.91065 R15 1.90395 -0.00055 0.00308 -0.00029 0.00279 1.90675 A1 1.89557 0.00014 -0.00044 -0.00080 -0.00124 1.89433 A2 1.93543 -0.00009 0.00054 -0.00094 -0.00040 1.93503 A3 1.97052 0.00005 -0.00260 0.00111 -0.00150 1.96903 A4 1.86589 -0.00001 0.00034 0.00034 0.00069 1.86657 A5 1.89510 -0.00008 0.00252 0.00017 0.00269 1.89779 A6 1.89804 -0.00002 -0.00015 0.00010 -0.00005 1.89799 A7 1.77810 -0.00027 0.00105 0.00032 0.00128 1.77938 A8 1.95215 -0.00011 -0.00813 -0.00169 -0.00978 1.94237 A9 1.92673 0.00004 0.01016 -0.00166 0.00848 1.93521 A10 1.95981 0.00012 -0.00466 0.00042 -0.00428 1.95553 A11 1.95109 0.00006 0.00086 0.00083 0.00169 1.95278 A12 1.89484 0.00014 0.00090 0.00159 0.00251 1.89735 A13 1.89865 -0.00101 -0.00044 -0.00266 -0.00331 1.89534 A14 2.15876 0.00107 0.00072 0.00312 0.00394 2.16270 A15 2.22577 -0.00006 -0.00029 -0.00046 -0.00065 2.22512 A16 2.12832 -0.00029 0.00130 0.00020 0.00145 2.12977 A17 2.11181 -0.00079 -0.00526 -0.00249 -0.00779 2.10402 A18 2.04305 0.00107 0.00399 0.00229 0.00630 2.04935 A19 2.03279 -0.00009 -0.01104 -0.00535 -0.02151 2.01128 A20 2.13065 -0.00032 -0.01212 -0.00676 -0.02392 2.10673 A21 2.06555 -0.00003 -0.01018 -0.00532 -0.02135 2.04420 A22 1.85416 -0.00041 0.00030 -0.00070 -0.00059 1.85358 A23 2.12154 -0.00030 -0.00705 0.00017 -0.00724 2.11430 A24 2.16125 -0.00021 -0.01059 -0.00050 -0.01136 2.14989 A25 1.83881 0.00061 -0.00108 0.00032 -0.00103 1.83778 D1 -0.72866 0.00004 -0.00189 -0.00647 -0.00825 -0.73691 D2 3.07990 -0.00037 0.03376 -0.00656 0.02709 3.10699 D3 -2.77405 0.00001 -0.00235 -0.00586 -0.00811 -2.78216 D4 1.03451 -0.00039 0.03330 -0.00596 0.02723 1.06174 D5 1.37412 0.00007 -0.00068 -0.00609 -0.00667 1.36745 D6 -1.10051 -0.00034 0.03496 -0.00619 0.02867 -1.07184 D7 0.10522 -0.00002 -0.03201 0.00196 -0.02999 0.07523 D8 -3.03428 -0.00011 -0.02567 0.00058 -0.02507 -3.05935 D9 2.20182 -0.00009 -0.04077 0.00184 -0.03887 2.16295 D10 -0.93768 -0.00019 -0.03443 0.00046 -0.03395 -0.97164 D11 -1.96950 0.00004 -0.03806 0.00157 -0.03647 -2.00597 D12 1.17418 -0.00005 -0.03172 0.00019 -0.03155 1.14263 D13 -2.71652 -0.00012 0.05669 -0.00224 0.05453 -2.66199 D14 -0.13694 0.00001 0.02394 -0.00243 0.02154 -0.11540 D15 1.47546 0.00011 0.06791 -0.00063 0.06733 1.54278 D16 -2.22815 0.00024 0.03516 -0.00082 0.03433 -2.19382 D17 -0.65919 -0.00020 0.06951 -0.00362 0.06594 -0.59325 D18 1.92039 -0.00007 0.03676 -0.00381 0.03294 1.95333 D19 -0.02840 -0.00001 0.02732 -0.00068 0.02659 -0.00180 D20 3.11100 0.00009 0.02066 0.00078 0.02145 3.13246 D21 0.12629 0.00062 0.02264 0.02468 0.04601 0.17230 D22 2.91410 -0.00078 -0.09352 -0.03121 -0.12348 2.79062 D23 -3.01366 0.00055 0.01250 0.02235 0.03361 -2.98005 D24 -0.22584 -0.00085 -0.10365 -0.03355 -0.13589 -0.36173 D25 3.07168 -0.00002 -0.02200 -0.00326 -0.02534 3.04634 D26 -0.07149 0.00005 -0.01227 -0.00102 -0.01332 -0.08481 D27 -0.43787 0.00027 -0.03174 0.00488 -0.02686 -0.46473 D28 -3.00111 0.00016 0.00044 0.00479 0.00519 -2.99592 D29 2.70529 0.00020 -0.04139 0.00266 -0.03870 2.66659 D30 0.14205 0.00009 -0.00921 0.00257 -0.00665 0.13540 Item Value Threshold Converged? Maximum Force 0.003469 0.002500 NO RMS Force 0.000748 0.001667 YES Maximum Displacement 0.174591 0.010000 NO RMS Displacement 0.036674 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.545052 0.000000 3 C 3.697834 1.552624 0.000000 4 C 2.495234 2.263192 2.165958 0.000000 5 N 2.919140 3.558517 3.469685 1.355834 0.000000 6 N 3.624064 2.392412 1.391200 1.316701 2.337833 7 N 1.456214 1.465910 2.345660 1.380384 2.376223 8 O 4.830505 2.446982 1.213995 3.346593 4.602635 9 H 1.092459 2.698900 4.125542 3.368652 3.954427 10 H 1.095524 3.436614 4.442246 2.828401 2.797602 11 H 1.100020 3.010422 4.020678 2.863919 3.145073 12 H 3.070692 1.094962 2.200934 3.066288 4.325992 13 H 2.718918 1.097486 2.197660 2.972572 4.170266 14 H 3.924726 4.265141 3.832458 2.007375 1.011072 15 H 2.739370 4.006991 4.222469 2.062417 1.009007 6 7 8 9 10 6 N 0.000000 7 N 2.305016 0.000000 8 O 2.337744 3.517150 0.000000 9 H 4.359073 2.079795 5.139259 0.000000 10 H 4.106375 2.111239 5.625246 1.758223 0.000000 11 H 3.904187 2.138451 5.106129 1.781991 1.784606 12 H 3.164101 2.133698 2.792924 2.896928 3.857555 13 H 3.103182 2.133723 2.842320 2.725762 3.774187 14 H 2.499434 3.254034 4.834688 4.953675 3.782887 15 H 3.227861 2.618338 5.401792 3.741175 2.249013 11 12 13 14 15 11 H 0.000000 12 H 3.746989 0.000000 13 H 2.844082 1.781681 0.000000 14 H 4.095531 5.030389 4.911817 0.000000 15 H 3.068455 4.652501 4.607971 1.723545 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911016 -1.324021 0.170082 2 6 0 0.616854 -1.213673 -0.103748 3 6 0 1.522573 0.040924 0.023923 4 6 0 -0.526151 0.739128 -0.057420 5 7 0 -1.589807 1.574413 0.038609 6 7 0 0.713173 1.172264 0.043433 7 7 0 -0.712420 -0.614353 -0.254533 8 8 0 2.734248 -0.001844 0.085547 9 1 0 -1.821876 -2.369408 -0.134362 10 1 0 -2.799967 -0.921183 -0.327575 11 1 0 -2.066867 -1.284999 1.258306 12 1 0 0.895851 -1.818660 -0.972709 13 1 0 0.684393 -1.838075 0.796273 14 1 0 -1.365422 2.560267 0.035490 15 1 0 -2.490278 1.306404 -0.329385 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8108177 1.8178605 1.2615160 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.5424795128 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122832596 A.U. after 12 cycles Convg = 0.7615D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002516646 RMS 0.000527345 Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 2.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00267 0.00428 0.01809 0.02393 0.02779 Eigenvalues --- 0.03094 0.03256 0.03604 0.06172 0.07538 Eigenvalues --- 0.07956 0.08048 0.09021 0.10099 0.15994 Eigenvalues --- 0.16008 0.16071 0.16139 0.16249 0.19107 Eigenvalues --- 0.23395 0.24688 0.25479 0.31244 0.34197 Eigenvalues --- 0.34329 0.34531 0.34560 0.34562 0.36719 Eigenvalues --- 0.45525 0.48872 0.58589 0.61149 0.63351 Eigenvalues --- 0.65665 0.74212 0.79775 0.987221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.327 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01242520 RMS(Int)= 0.00016362 Iteration 2 RMS(Cart)= 0.00018728 RMS(Int)= 0.00005995 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005995 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75184 -0.00103 0.00000 -0.00059 -0.00059 2.75125 R2 2.06445 0.00002 0.00000 0.00052 0.00052 2.06497 R3 2.07024 -0.00011 0.00000 -0.00059 -0.00059 2.06965 R4 2.07874 0.00009 0.00000 -0.00030 -0.00030 2.07844 R5 2.93403 -0.00087 0.00000 0.00443 0.00441 2.93845 R6 2.77017 -0.00252 0.00000 -0.00329 -0.00326 2.76691 R7 2.06918 -0.00011 0.00000 0.00040 0.00040 2.06958 R8 2.07395 0.00018 0.00000 -0.00050 -0.00050 2.07345 R9 2.62899 -0.00031 0.00000 0.00517 0.00513 2.63412 R10 2.29412 -0.00054 0.00000 -0.00179 -0.00179 2.29232 R11 2.56216 0.00116 0.00000 0.00441 0.00441 2.56656 R12 2.48820 -0.00168 0.00000 -0.00254 -0.00254 2.48567 R13 2.60855 -0.00126 0.00000 -0.00164 -0.00160 2.60695 R14 1.91065 -0.00094 0.00000 0.00048 0.00048 1.91113 R15 1.90675 -0.00067 0.00000 0.00064 0.00064 1.90739 A1 1.89433 0.00013 0.00000 0.00160 0.00160 1.89593 A2 1.93503 -0.00001 0.00000 -0.00050 -0.00050 1.93452 A3 1.96903 -0.00001 0.00000 -0.00068 -0.00068 1.96835 A4 1.86657 0.00004 0.00000 0.00068 0.00068 1.86725 A5 1.89779 -0.00008 0.00000 -0.00023 -0.00023 1.89756 A6 1.89799 -0.00006 0.00000 -0.00078 -0.00078 1.89720 A7 1.77938 0.00004 0.00000 -0.00166 -0.00162 1.77776 A8 1.94237 -0.00005 0.00000 -0.00283 -0.00283 1.93954 A9 1.93521 -0.00028 0.00000 0.00115 0.00113 1.93633 A10 1.95553 0.00007 0.00000 0.00010 0.00007 1.95560 A11 1.95278 0.00011 0.00000 0.00201 0.00201 1.95479 A12 1.89735 0.00009 0.00000 0.00105 0.00106 1.89841 A13 1.89534 -0.00032 0.00000 -0.00122 -0.00125 1.89409 A14 2.16270 0.00068 0.00000 0.00213 0.00215 2.16484 A15 2.22512 -0.00035 0.00000 -0.00091 -0.00090 2.22423 A16 2.12977 -0.00009 0.00000 0.00056 0.00053 2.13030 A17 2.10402 -0.00007 0.00000 -0.00042 -0.00045 2.10357 A18 2.04935 0.00016 0.00000 -0.00018 -0.00013 2.04922 A19 2.01128 0.00012 0.00000 -0.00480 -0.00498 2.00630 A20 2.10673 -0.00053 0.00000 -0.00595 -0.00613 2.10061 A21 2.04420 -0.00014 0.00000 -0.00550 -0.00571 2.03850 A22 1.85358 -0.00024 0.00000 0.00006 0.00004 1.85361 A23 2.11430 -0.00023 0.00000 0.00607 0.00584 2.12014 A24 2.14989 0.00001 0.00000 0.00854 0.00833 2.15823 A25 1.83778 0.00037 0.00000 0.00445 0.00433 1.84211 D1 -0.73691 0.00005 0.00000 -0.00838 -0.00834 -0.74524 D2 3.10699 -0.00033 0.00000 -0.04271 -0.04276 3.06423 D3 -2.78216 -0.00007 0.00000 -0.00988 -0.00983 -2.79199 D4 1.06174 -0.00044 0.00000 -0.04421 -0.04425 1.01748 D5 1.36745 0.00002 0.00000 -0.00800 -0.00796 1.35949 D6 -1.07184 -0.00035 0.00000 -0.04234 -0.04238 -1.11422 D7 0.07523 0.00010 0.00000 -0.01084 -0.01082 0.06442 D8 -3.05935 0.00003 0.00000 -0.01081 -0.01080 -3.07015 D9 2.16295 0.00018 0.00000 -0.01298 -0.01296 2.14999 D10 -0.97164 0.00012 0.00000 -0.01295 -0.01294 -0.98458 D11 -2.00597 0.00007 0.00000 -0.01278 -0.01277 -2.01874 D12 1.14263 0.00000 0.00000 -0.01275 -0.01275 1.12988 D13 -2.66199 -0.00025 0.00000 -0.01971 -0.01969 -2.68167 D14 -0.11540 -0.00002 0.00000 0.01071 0.01072 -0.10468 D15 1.54278 -0.00025 0.00000 -0.01546 -0.01546 1.52733 D16 -2.19382 -0.00002 0.00000 0.01495 0.01495 -2.17887 D17 -0.59325 -0.00050 0.00000 -0.01839 -0.01837 -0.61163 D18 1.95333 -0.00027 0.00000 0.01203 0.01203 1.96537 D19 -0.00180 -0.00015 0.00000 0.00621 0.00621 0.00441 D20 3.13246 -0.00007 0.00000 0.00620 0.00621 3.13867 D21 0.17230 0.00061 0.00000 0.01335 0.01330 0.18560 D22 2.79062 -0.00052 0.00000 -0.02062 -0.02057 2.77005 D23 -2.98005 0.00051 0.00000 0.00885 0.00880 -2.97125 D24 -0.36173 -0.00062 0.00000 -0.02513 -0.02507 -0.38680 D25 3.04634 0.00009 0.00000 -0.00293 -0.00295 3.04340 D26 -0.08481 0.00018 0.00000 0.00144 0.00142 -0.08339 D27 -0.46473 0.00017 0.00000 0.02610 0.02611 -0.43862 D28 -2.99592 0.00003 0.00000 -0.00400 -0.00402 -2.99993 D29 2.66659 0.00008 0.00000 0.02180 0.02182 2.68840 D30 0.13540 -0.00006 0.00000 -0.00830 -0.00831 0.12709 Item Value Threshold Converged? Maximum Force 0.002517 0.002500 NO RMS Force 0.000527 0.001667 YES Maximum Displacement 0.043411 0.010000 NO RMS Displacement 0.012428 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.547455 0.000000 3 C 3.703423 1.554959 0.000000 4 C 2.499811 2.264863 2.167135 0.000000 5 N 2.922869 3.561817 3.473465 1.358166 0.000000 6 N 3.629279 2.395428 1.393914 1.315358 2.339054 7 N 1.455900 1.464187 2.344658 1.379538 2.377200 8 O 4.835666 2.449673 1.213045 3.346382 4.604793 9 H 1.092733 2.707966 4.135799 3.371086 3.953215 10 H 1.095210 3.438167 4.439761 2.818434 2.781009 11 H 1.099863 3.009822 4.032969 2.884970 3.171447 12 H 3.067289 1.095173 2.201120 3.062403 4.323281 13 H 2.730140 1.097222 2.200343 2.980044 4.180157 14 H 3.929004 4.266288 3.833691 2.006568 1.011326 15 H 2.741747 4.006135 4.221831 2.061304 1.009345 6 7 8 9 10 6 N 0.000000 7 N 2.303061 0.000000 8 O 2.338866 3.516035 0.000000 9 H 4.364906 2.080890 5.151470 0.000000 10 H 4.096674 2.110368 5.623303 1.758632 0.000000 11 H 3.926136 2.137584 5.115539 1.781938 1.783723 12 H 3.161135 2.132395 2.797816 2.895245 3.858137 13 H 3.111632 2.133412 2.842160 2.752466 3.784054 14 H 2.497869 3.252441 4.834237 4.951460 3.764899 15 H 3.224463 2.617866 5.399765 3.732764 2.231738 11 12 13 14 15 11 H 0.000000 12 H 3.739072 0.000000 13 H 2.847538 1.782315 0.000000 14 H 4.128649 5.022516 4.922478 0.000000 15 H 3.096908 4.642751 4.616744 1.721036 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915851 -1.324326 0.164409 2 6 0 0.615193 -1.216245 -0.103288 3 6 0 1.524706 0.038681 0.022574 4 6 0 -0.524130 0.740600 -0.055251 5 7 0 -1.589133 1.577689 0.043051 6 7 0 0.714629 1.172934 0.038177 7 7 0 -0.711933 -0.613349 -0.241472 8 8 0 2.735353 -0.003797 0.085887 9 1 0 -1.837558 -2.362011 -0.168976 10 1 0 -2.801457 -0.898779 -0.319429 11 1 0 -2.069737 -1.314047 1.253405 12 1 0 0.887826 -1.815159 -0.978718 13 1 0 0.689431 -1.845839 0.792255 14 1 0 -1.360856 2.562710 0.022962 15 1 0 -2.484920 1.310323 -0.337553 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8055760 1.8162235 1.2594357 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3934060144 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.122922160 A.U. after 11 cycles Convg = 0.5605D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002302364 RMS 0.000537636 Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 1.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00281 0.00454 0.01230 0.02062 0.02763 Eigenvalues --- 0.03109 0.03253 0.03392 0.06170 0.07550 Eigenvalues --- 0.07983 0.08033 0.08962 0.10080 0.15989 Eigenvalues --- 0.16015 0.16046 0.16128 0.16249 0.19570 Eigenvalues --- 0.23453 0.24998 0.25419 0.31277 0.34202 Eigenvalues --- 0.34318 0.34539 0.34557 0.34639 0.39631 Eigenvalues --- 0.45133 0.47548 0.61041 0.61333 0.64420 Eigenvalues --- 0.68885 0.76277 0.77311 0.982261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.90273 -0.89766 -0.00506 Cosine: 0.750 > 0.500 Length: 1.338 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01475849 RMS(Int)= 0.00044166 Iteration 2 RMS(Cart)= 0.00033379 RMS(Int)= 0.00030660 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00030660 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75125 -0.00145 -0.00050 -0.00182 -0.00232 2.74893 R2 2.06497 -0.00008 0.00047 -0.00033 0.00014 2.06510 R3 2.06965 -0.00004 -0.00054 -0.00018 -0.00072 2.06893 R4 2.07844 0.00020 -0.00027 0.00051 0.00023 2.07867 R5 2.93845 -0.00151 0.00404 -0.00039 0.00362 2.94207 R6 2.76691 -0.00230 -0.00292 -0.00370 -0.00658 2.76033 R7 2.06958 -0.00011 0.00036 -0.00041 -0.00005 2.06953 R8 2.07345 0.00026 -0.00046 0.00070 0.00024 2.07369 R9 2.63412 -0.00180 0.00470 0.00117 0.00582 2.63993 R10 2.29232 0.00030 -0.00164 -0.00052 -0.00217 2.29016 R11 2.56656 0.00022 0.00402 0.00216 0.00617 2.57274 R12 2.48567 -0.00057 -0.00232 -0.00182 -0.00414 2.48152 R13 2.60695 -0.00162 -0.00142 -0.00107 -0.00245 2.60450 R14 1.91113 -0.00097 0.00045 -0.00054 -0.00009 1.91104 R15 1.90739 -0.00074 0.00059 -0.00025 0.00034 1.90772 A1 1.89593 -0.00005 0.00144 -0.00078 0.00066 1.89659 A2 1.93452 0.00008 -0.00046 0.00061 0.00015 1.93467 A3 1.96835 0.00004 -0.00062 0.00061 -0.00001 1.96834 A4 1.86725 0.00004 0.00062 0.00026 0.00087 1.86813 A5 1.89756 -0.00004 -0.00019 -0.00026 -0.00045 1.89711 A6 1.89720 -0.00008 -0.00071 -0.00047 -0.00118 1.89603 A7 1.77776 0.00026 -0.00146 0.00126 -0.00014 1.77762 A8 1.93954 -0.00004 -0.00261 0.00098 -0.00163 1.93791 A9 1.93633 -0.00034 0.00106 -0.00385 -0.00282 1.93352 A10 1.95560 -0.00001 0.00004 0.00161 0.00162 1.95722 A11 1.95479 0.00006 0.00183 -0.00046 0.00136 1.95616 A12 1.89841 0.00007 0.00097 0.00039 0.00136 1.89977 A13 1.89409 -0.00005 -0.00114 -0.00166 -0.00284 1.89125 A14 2.16484 0.00030 0.00196 0.00213 0.00410 2.16894 A15 2.22423 -0.00026 -0.00081 -0.00045 -0.00125 2.22298 A16 2.13030 -0.00015 0.00048 -0.00032 0.00012 2.13042 A17 2.10357 0.00023 -0.00045 -0.00087 -0.00136 2.10221 A18 2.04922 -0.00008 -0.00008 0.00117 0.00115 2.05037 A19 2.00630 0.00002 -0.00460 -0.00820 -0.01409 1.99221 A20 2.10061 -0.00041 -0.00565 -0.01004 -0.01694 2.08366 A21 2.03850 -0.00015 -0.00526 -0.00963 -0.01646 2.02204 A22 1.85361 -0.00018 0.00003 -0.00070 -0.00069 1.85292 A23 2.12014 -0.00019 0.00523 -0.00382 0.00114 2.12127 A24 2.15823 0.00019 0.00746 -0.00220 0.00504 2.16327 A25 1.84211 0.00004 0.00390 -0.00106 0.00271 1.84482 D1 -0.74524 -0.00006 -0.00757 -0.01037 -0.01789 -0.76313 D2 3.06423 -0.00014 -0.03846 0.00305 -0.03546 3.02878 D3 -2.79199 -0.00013 -0.00892 -0.01056 -0.01943 -2.81142 D4 1.01748 -0.00020 -0.03981 0.00285 -0.03700 0.98048 D5 1.35949 -0.00011 -0.00722 -0.01084 -0.01801 1.34148 D6 -1.11422 -0.00019 -0.03811 0.00258 -0.03558 -1.14980 D7 0.06442 0.00014 -0.00991 0.00933 -0.00057 0.06385 D8 -3.07015 0.00009 -0.00988 0.00808 -0.00179 -3.07194 D9 2.14999 0.00026 -0.01189 0.01237 0.00050 2.15049 D10 -0.98458 0.00021 -0.01186 0.01113 -0.00072 -0.98530 D11 -2.01874 0.00008 -0.01171 0.01091 -0.00079 -2.01953 D12 1.12988 0.00004 -0.01167 0.00966 -0.00202 1.12786 D13 -2.68167 -0.00021 -0.01750 0.00282 -0.01465 -2.69633 D14 -0.10468 -0.00007 0.00978 -0.00870 0.00109 -0.10359 D15 1.52733 -0.00031 -0.01361 0.00019 -0.01341 1.51392 D16 -2.17887 -0.00017 0.01367 -0.01133 0.00234 -2.17653 D17 -0.61163 -0.00043 -0.01625 -0.00118 -0.01741 -0.62903 D18 1.96537 -0.00030 0.01103 -0.01269 -0.00166 1.96370 D19 0.00441 -0.00015 0.00574 -0.00609 -0.00036 0.00405 D20 3.13867 -0.00010 0.00572 -0.00478 0.00094 3.13961 D21 0.18560 0.00054 0.01224 0.02073 0.03255 0.21815 D22 2.77005 -0.00049 -0.01920 -0.03353 -0.05232 2.71773 D23 -2.97125 0.00048 0.00811 0.01919 0.02690 -2.94435 D24 -0.38680 -0.00055 -0.02332 -0.03506 -0.05796 -0.44477 D25 3.04340 0.00008 -0.00279 -0.00134 -0.00414 3.03925 D26 -0.08339 0.00013 0.00122 0.00016 0.00136 -0.08203 D27 -0.43862 -0.00000 0.02343 -0.00488 0.01858 -0.42004 D28 -2.99993 0.00002 -0.00360 0.00761 0.00399 -2.99595 D29 2.68840 -0.00006 0.01950 -0.00635 0.01318 2.70158 D30 0.12709 -0.00004 -0.00754 0.00614 -0.00141 0.12568 Item Value Threshold Converged? Maximum Force 0.002302 0.002500 YES RMS Force 0.000538 0.001667 YES Maximum Displacement 0.055853 0.010000 NO RMS Displacement 0.014794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.544150 0.000000 3 C 3.704971 1.556876 0.000000 4 C 2.500949 2.263356 2.167355 0.000000 5 N 2.923081 3.562210 3.477239 1.361433 0.000000 6 N 3.630097 2.397008 1.396993 1.313165 2.340099 7 N 1.454671 1.460703 2.343394 1.378243 2.377979 8 O 4.837101 2.453058 1.211900 3.344933 4.606743 9 H 1.092805 2.712214 4.141851 3.370063 3.948647 10 H 1.094831 3.436611 4.436038 2.807936 2.763049 11 H 1.099987 2.999739 4.037686 2.900245 3.191801 12 H 3.059898 1.095148 2.201623 3.060788 4.324375 13 H 2.733288 1.097349 2.200092 2.978731 4.179488 14 H 3.928390 4.259010 3.828323 2.000636 1.011278 15 H 2.749118 3.997746 4.213182 2.054607 1.009524 6 7 8 9 10 6 N 0.000000 7 N 2.300894 0.000000 8 O 2.339947 3.514398 0.000000 9 H 4.366616 2.080355 5.159601 0.000000 10 H 4.085826 2.109109 5.619940 1.758953 0.000000 11 H 3.939516 2.136589 5.118193 1.781811 1.782764 12 H 3.162218 2.130442 2.801045 2.888262 3.859791 13 H 3.112092 2.131400 2.843365 2.775173 3.786889 14 H 2.489309 3.245310 4.826813 4.942865 3.744561 15 H 3.212346 2.612981 5.388636 3.725485 2.221004 11 12 13 14 15 11 H 0.000000 12 H 3.722250 0.000000 13 H 2.835717 1.783266 0.000000 14 H 4.158049 5.011257 4.919476 0.000000 15 H 3.139032 4.627339 4.618140 1.712373 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917544 -1.323549 0.159116 2 6 0 0.611159 -1.217651 -0.100014 3 6 0 1.526156 0.036124 0.021190 4 6 0 -0.522036 0.741024 -0.052641 5 7 0 -1.589839 1.579119 0.051733 6 7 0 0.714738 1.173201 0.036899 7 7 0 -0.711284 -0.612030 -0.234260 8 8 0 2.735797 -0.005182 0.082535 9 1 0 -1.849981 -2.352777 -0.201920 10 1 0 -2.802343 -0.877669 -0.306690 11 1 0 -2.065285 -1.341174 1.248994 12 1 0 0.880955 -1.818032 -0.975286 13 1 0 0.688633 -1.844431 0.797383 14 1 0 -1.351730 2.560693 0.001740 15 1 0 -2.468350 1.317137 -0.371020 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8051454 1.8165145 1.2591418 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.4341693928 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.123019467 A.U. after 12 cycles Convg = 0.5514D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002954903 RMS 0.000544039 Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 1.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00267 0.00542 0.00912 0.02108 0.02758 Eigenvalues --- 0.03143 0.03342 0.03353 0.06169 0.07552 Eigenvalues --- 0.08004 0.08024 0.08965 0.10038 0.15961 Eigenvalues --- 0.15994 0.16058 0.16127 0.16258 0.19758 Eigenvalues --- 0.23600 0.25181 0.25379 0.31311 0.34208 Eigenvalues --- 0.34305 0.34534 0.34563 0.34628 0.41549 Eigenvalues --- 0.43986 0.47109 0.61076 0.61545 0.64171 Eigenvalues --- 0.69288 0.70088 0.81546 1.013421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.372 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01791351 RMS(Int)= 0.00023234 Iteration 2 RMS(Cart)= 0.00029304 RMS(Int)= 0.00004520 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004520 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74893 -0.00092 0.00000 -0.00390 -0.00390 2.74503 R2 2.06510 -0.00002 0.00000 0.00036 0.00036 2.06546 R3 2.06893 -0.00000 0.00000 -0.00038 -0.00038 2.06855 R4 2.07867 0.00013 0.00000 0.00050 0.00050 2.07917 R5 2.94207 -0.00199 0.00000 -0.00192 -0.00194 2.94013 R6 2.76033 -0.00086 0.00000 -0.00611 -0.00608 2.75425 R7 2.06953 -0.00002 0.00000 0.00001 0.00001 2.06954 R8 2.07369 0.00024 0.00000 0.00094 0.00094 2.07463 R9 2.63993 -0.00295 0.00000 -0.00084 -0.00088 2.63905 R10 2.29016 0.00121 0.00000 0.00014 0.00014 2.29030 R11 2.57274 0.00007 0.00000 0.00271 0.00271 2.57545 R12 2.48152 0.00103 0.00000 -0.00031 -0.00031 2.48121 R13 2.60450 -0.00112 0.00000 -0.00371 -0.00367 2.60083 R14 1.91104 -0.00026 0.00000 -0.00059 -0.00059 1.91044 R15 1.90772 -0.00008 0.00000 -0.00020 -0.00020 1.90752 A1 1.89659 -0.00003 0.00000 0.00158 0.00158 1.89817 A2 1.93467 0.00013 0.00000 0.00053 0.00052 1.93520 A3 1.96834 -0.00005 0.00000 -0.00015 -0.00015 1.96818 A4 1.86813 0.00001 0.00000 0.00056 0.00055 1.86868 A5 1.89711 0.00001 0.00000 -0.00121 -0.00121 1.89590 A6 1.89603 -0.00007 0.00000 -0.00129 -0.00129 1.89474 A7 1.77762 0.00026 0.00000 -0.00093 -0.00088 1.77674 A8 1.93791 0.00005 0.00000 0.00237 0.00236 1.94027 A9 1.93352 -0.00025 0.00000 -0.00442 -0.00445 1.92907 A10 1.95722 -0.00001 0.00000 0.00289 0.00287 1.96009 A11 1.95616 0.00001 0.00000 0.00041 0.00039 1.95654 A12 1.89977 -0.00005 0.00000 -0.00038 -0.00037 1.89940 A13 1.89125 0.00053 0.00000 -0.00026 -0.00028 1.89096 A14 2.16894 -0.00036 0.00000 0.00098 0.00099 2.16993 A15 2.22298 -0.00017 0.00000 -0.00071 -0.00069 2.22229 A16 2.13042 0.00008 0.00000 -0.00035 -0.00038 2.13004 A17 2.10221 0.00058 0.00000 0.00232 0.00229 2.10450 A18 2.05037 -0.00066 0.00000 -0.00198 -0.00193 2.04845 A19 1.99221 0.00006 0.00000 -0.00208 -0.00211 1.99010 A20 2.08366 -0.00016 0.00000 -0.00313 -0.00316 2.08050 A21 2.02204 -0.00013 0.00000 -0.00388 -0.00393 2.01811 A22 1.85292 0.00008 0.00000 -0.00010 -0.00012 1.85280 A23 2.12127 -0.00010 0.00000 0.00386 0.00361 2.12489 A24 2.16327 0.00033 0.00000 0.01001 0.00984 2.17311 A25 1.84482 -0.00021 0.00000 0.00321 0.00311 1.84793 D1 -0.76313 -0.00010 0.00000 -0.01477 -0.01473 -0.77785 D2 3.02878 -0.00005 0.00000 -0.04842 -0.04846 2.98032 D3 -2.81142 -0.00017 0.00000 -0.01670 -0.01666 -2.82808 D4 0.98048 -0.00013 0.00000 -0.05035 -0.05039 0.93009 D5 1.34148 -0.00014 0.00000 -0.01531 -0.01527 1.32622 D6 -1.14980 -0.00009 0.00000 -0.04896 -0.04900 -1.19880 D7 0.06385 0.00010 0.00000 0.00753 0.00754 0.07139 D8 -3.07194 0.00012 0.00000 0.00520 0.00520 -3.06673 D9 2.15049 0.00026 0.00000 0.01146 0.01148 2.16197 D10 -0.98530 0.00027 0.00000 0.00914 0.00914 -0.97616 D11 -2.01953 0.00006 0.00000 0.00958 0.00958 -2.00995 D12 1.12786 0.00008 0.00000 0.00725 0.00724 1.13511 D13 -2.69633 -0.00018 0.00000 -0.03428 -0.03423 -2.73056 D14 -0.10359 -0.00005 0.00000 -0.00366 -0.00366 -0.10725 D15 1.51392 -0.00038 0.00000 -0.03785 -0.03783 1.47609 D16 -2.17653 -0.00025 0.00000 -0.00724 -0.00726 -2.18379 D17 -0.62903 -0.00032 0.00000 -0.03981 -0.03977 -0.66880 D18 1.96370 -0.00019 0.00000 -0.00919 -0.00920 1.95450 D19 0.00405 -0.00012 0.00000 -0.00873 -0.00874 -0.00469 D20 3.13961 -0.00014 0.00000 -0.00630 -0.00631 3.13330 D21 0.21815 0.00018 0.00000 0.00987 0.00986 0.22800 D22 2.71773 -0.00021 0.00000 -0.00537 -0.00537 2.71237 D23 -2.94435 0.00012 0.00000 0.00891 0.00891 -2.93544 D24 -0.44477 -0.00027 0.00000 -0.00633 -0.00631 -0.45108 D25 3.03925 0.00008 0.00000 0.00628 0.00629 3.04554 D26 -0.08203 0.00012 0.00000 0.00716 0.00716 -0.07486 D27 -0.42004 -0.00010 0.00000 0.02806 0.02810 -0.39194 D28 -2.99595 -0.00006 0.00000 -0.00095 -0.00096 -2.99691 D29 2.70158 -0.00015 0.00000 0.02716 0.02721 2.72879 D30 0.12568 -0.00011 0.00000 -0.00185 -0.00185 0.12382 Item Value Threshold Converged? Maximum Force 0.002955 0.002500 NO RMS Force 0.000544 0.001667 YES Maximum Displacement 0.067382 0.010000 NO RMS Displacement 0.017934 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.542107 0.000000 3 C 3.707545 1.555850 0.000000 4 C 2.503919 2.261884 2.166745 0.000000 5 N 2.929286 3.562343 3.478201 1.362869 0.000000 6 N 3.633931 2.395540 1.396526 1.313000 2.340972 7 N 1.452609 1.457486 2.339303 1.376300 2.379087 8 O 4.840529 2.452812 1.211973 3.344258 4.607593 9 H 1.092994 2.718343 4.146490 3.369040 3.947523 10 H 1.094628 3.435677 4.430046 2.796936 2.749285 11 H 1.100250 2.992331 4.052318 2.923155 3.225255 12 H 3.044989 1.095155 2.202426 3.063242 4.327955 13 H 2.744357 1.097846 2.196322 2.974005 4.176722 14 H 3.933761 4.257216 3.827512 2.000336 1.010964 15 H 2.749894 3.996052 4.211161 2.053972 1.009418 6 7 8 9 10 6 N 0.000000 7 N 2.297734 0.000000 8 O 2.339187 3.510446 0.000000 9 H 4.368138 2.079852 5.166000 0.000000 10 H 4.075668 2.107521 5.614801 1.759302 0.000000 11 H 3.964427 2.134872 5.133959 1.781402 1.781989 12 H 3.166264 2.129612 2.800299 2.869632 3.856185 13 H 3.104686 2.129228 2.842021 2.813052 3.796256 14 H 2.489037 3.243801 4.825700 4.938594 3.728281 15 H 3.211091 2.613795 5.386083 3.714676 2.204171 11 12 13 14 15 11 H 0.000000 12 H 3.697004 0.000000 13 H 2.830174 1.783437 0.000000 14 H 4.197181 5.012436 4.915435 0.000000 15 H 3.164518 4.627562 4.616641 1.709908 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921177 -1.324773 0.144225 2 6 0 0.608181 -1.217753 -0.086424 3 6 0 1.526132 0.034007 0.019085 4 6 0 -0.520618 0.741944 -0.047410 5 7 0 -1.587401 1.584034 0.053928 6 7 0 0.716985 1.172079 0.037983 7 7 0 -0.709954 -0.610317 -0.219872 8 8 0 2.736289 -0.008245 0.070206 9 1 0 -1.861248 -2.342184 -0.250641 10 1 0 -2.801253 -0.856148 -0.307514 11 1 0 -2.072913 -1.378601 1.232631 12 1 0 0.873269 -1.830545 -0.954513 13 1 0 0.689901 -1.832521 0.819472 14 1 0 -1.346140 2.563630 -0.011132 15 1 0 -2.464451 1.321211 -0.371080 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8045534 1.8175199 1.2581132 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.5208995078 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.123084553 A.U. after 11 cycles Convg = 0.6615D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002524306 RMS 0.000469184 Step number 17 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 1.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00263 0.00505 0.00716 0.02144 0.02746 Eigenvalues --- 0.03138 0.03296 0.03402 0.06141 0.07552 Eigenvalues --- 0.07982 0.08019 0.09034 0.09997 0.15951 Eigenvalues --- 0.15992 0.16078 0.16161 0.16260 0.20037 Eigenvalues --- 0.23693 0.25199 0.25504 0.31402 0.34208 Eigenvalues --- 0.34271 0.34520 0.34566 0.34619 0.37032 Eigenvalues --- 0.45386 0.48103 0.60553 0.61287 0.62695 Eigenvalues --- 0.66507 0.71443 0.81222 1.016281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.763 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.68516 -0.68516 Cosine: 0.763 > 0.500 Length: 1.313 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01317425 RMS(Int)= 0.00012343 Iteration 2 RMS(Cart)= 0.00013845 RMS(Int)= 0.00004382 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74503 -0.00029 -0.00267 0.00017 -0.00250 2.74254 R2 2.06546 -0.00001 0.00025 -0.00002 0.00022 2.06568 R3 2.06855 0.00002 -0.00026 0.00003 -0.00023 2.06831 R4 2.07917 0.00006 0.00034 0.00005 0.00039 2.07956 R5 2.94013 -0.00135 -0.00133 -0.00282 -0.00417 2.93596 R6 2.75425 0.00038 -0.00416 0.00135 -0.00278 2.75147 R7 2.06954 -0.00000 0.00001 -0.00013 -0.00013 2.06942 R8 2.07463 0.00014 0.00064 0.00032 0.00097 2.07559 R9 2.63905 -0.00252 -0.00060 -0.00286 -0.00351 2.63554 R10 2.29030 0.00128 0.00010 0.00102 0.00112 2.29141 R11 2.57545 -0.00065 0.00186 -0.00121 0.00065 2.57610 R12 2.48121 0.00154 -0.00021 0.00138 0.00116 2.48237 R13 2.60083 -0.00043 -0.00252 0.00022 -0.00227 2.59856 R14 1.91044 0.00011 -0.00041 0.00004 -0.00037 1.91007 R15 1.90752 0.00013 -0.00014 0.00001 -0.00012 1.90740 A1 1.89817 -0.00007 0.00108 -0.00015 0.00093 1.89911 A2 1.93520 0.00012 0.00036 0.00063 0.00099 1.93618 A3 1.96818 -0.00005 -0.00011 -0.00031 -0.00042 1.96776 A4 1.86868 -0.00000 0.00038 -0.00004 0.00034 1.86902 A5 1.89590 0.00005 -0.00083 0.00017 -0.00066 1.89524 A6 1.89474 -0.00004 -0.00088 -0.00029 -0.00117 1.89357 A7 1.77674 0.00021 -0.00060 0.00055 -0.00002 1.77672 A8 1.94027 0.00009 0.00162 0.00220 0.00382 1.94409 A9 1.92907 -0.00010 -0.00305 -0.00082 -0.00390 1.92517 A10 1.96009 -0.00005 0.00197 0.00035 0.00229 1.96238 A11 1.95654 -0.00006 0.00027 -0.00128 -0.00103 1.95551 A12 1.89940 -0.00007 -0.00026 -0.00087 -0.00111 1.89828 A13 1.89096 0.00060 -0.00020 0.00081 0.00058 1.89154 A14 2.16993 -0.00060 0.00068 -0.00122 -0.00053 2.16940 A15 2.22229 -0.00000 -0.00047 0.00041 -0.00005 2.22224 A16 2.13004 0.00007 -0.00026 -0.00035 -0.00063 2.12941 A17 2.10450 0.00052 0.00157 0.00075 0.00229 2.10679 A18 2.04845 -0.00059 -0.00132 -0.00040 -0.00168 2.04677 A19 1.99010 -0.00013 -0.00145 -0.00253 -0.00406 1.98604 A20 2.08050 0.00000 -0.00217 -0.00172 -0.00397 2.07653 A21 2.01811 -0.00004 -0.00269 -0.00194 -0.00473 2.01338 A22 1.85280 0.00019 -0.00008 0.00013 0.00001 1.85281 A23 2.12489 0.00001 0.00248 -0.00215 0.00011 2.12500 A24 2.17311 0.00038 0.00674 -0.00069 0.00592 2.17903 A25 1.84793 -0.00041 0.00213 -0.00154 0.00050 1.84843 D1 -0.77785 -0.00016 -0.01009 -0.00599 -0.01604 -0.79389 D2 2.98032 0.00003 -0.03320 0.00350 -0.02974 2.95058 D3 -2.82808 -0.00018 -0.01142 -0.00621 -0.01759 -2.84568 D4 0.93009 0.00000 -0.03453 0.00328 -0.03129 0.89880 D5 1.32622 -0.00018 -0.01046 -0.00607 -0.01650 1.30972 D6 -1.19880 0.00001 -0.03357 0.00342 -0.03019 -1.22899 D7 0.07139 0.00005 0.00516 0.00498 0.01015 0.08154 D8 -3.06673 0.00011 0.00356 0.00575 0.00931 -3.05742 D9 2.16197 0.00015 0.00786 0.00671 0.01459 2.17656 D10 -0.97616 0.00021 0.00626 0.00748 0.01376 -0.96240 D11 -2.00995 0.00005 0.00656 0.00653 0.01310 -1.99686 D12 1.13511 0.00010 0.00496 0.00730 0.01226 1.14737 D13 -2.73056 -0.00009 -0.02345 0.00359 -0.01981 -2.75036 D14 -0.10725 -0.00002 -0.00251 -0.00407 -0.00658 -0.11383 D15 1.47609 -0.00030 -0.02592 0.00052 -0.02537 1.45072 D16 -2.18379 -0.00023 -0.00497 -0.00714 -0.01214 -2.19593 D17 -0.66880 -0.00011 -0.02725 0.00236 -0.02485 -0.69365 D18 1.95450 -0.00005 -0.00631 -0.00530 -0.01162 1.94289 D19 -0.00469 -0.00006 -0.00599 -0.00383 -0.00983 -0.01451 D20 3.13330 -0.00011 -0.00432 -0.00463 -0.00896 3.12435 D21 0.22800 0.00009 0.00675 0.00176 0.00848 0.23648 D22 2.71237 -0.00018 -0.00368 -0.00810 -0.01175 2.70061 D23 -2.93544 0.00004 0.00610 0.00134 0.00741 -2.92803 D24 -0.45108 -0.00023 -0.00433 -0.00853 -0.01282 -0.46390 D25 3.04554 0.00001 0.00431 0.00071 0.00504 3.05058 D26 -0.07486 0.00004 0.00491 0.00112 0.00602 -0.06884 D27 -0.39194 -0.00013 0.01925 -0.00600 0.01330 -0.37865 D28 -2.99691 -0.00005 -0.00066 0.00250 0.00183 -2.99508 D29 2.72879 -0.00017 0.01864 -0.00640 0.01229 2.74108 D30 0.12382 -0.00009 -0.00127 0.00209 0.00082 0.12464 Item Value Threshold Converged? Maximum Force 0.002524 0.002500 NO RMS Force 0.000469 0.001667 YES Maximum Displacement 0.048307 0.010000 NO RMS Displacement 0.013183 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.539745 0.000000 3 C 3.707342 1.553646 0.000000 4 C 2.505565 2.260178 2.165727 0.000000 5 N 2.934534 3.561489 3.477362 1.363212 0.000000 6 N 3.635688 2.392740 1.394670 1.313613 2.341397 7 N 1.451288 1.456015 2.336420 1.375099 2.379896 8 O 4.841025 2.450969 1.212563 3.343926 4.607489 9 H 1.093112 2.722527 4.147790 3.367877 3.947360 10 H 1.094504 3.435685 4.426161 2.790905 2.742712 11 H 1.100458 2.983221 4.057351 2.936774 3.248501 12 H 3.034101 1.095089 2.203172 3.066988 4.332594 13 H 2.748572 1.098357 2.191914 2.967295 4.170502 14 H 3.937938 4.252814 3.822657 1.997925 1.010767 15 H 2.756074 3.994588 4.207087 2.051902 1.009352 6 7 8 9 10 6 N 0.000000 7 N 2.296044 0.000000 8 O 2.337986 3.507767 0.000000 9 H 4.368248 2.079469 5.167958 0.000000 10 H 4.070669 2.106965 5.611594 1.759516 0.000000 11 H 3.977422 2.133584 5.140269 1.781245 1.781306 12 H 3.170715 2.129854 2.797418 2.856371 3.856353 13 H 3.094834 2.127614 2.840910 2.838044 3.799542 14 H 2.485988 3.241473 4.821196 4.935552 3.720781 15 H 3.208425 2.614465 5.381795 3.711388 2.200217 11 12 13 14 15 11 H 0.000000 12 H 3.674981 0.000000 13 H 2.818909 1.783089 0.000000 14 H 4.223543 5.013790 4.906128 0.000000 15 H 3.190493 4.629303 4.614230 1.707135 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922305 -1.326487 0.134576 2 6 0 0.606314 -1.216538 -0.075906 3 6 0 1.524828 0.032974 0.018251 4 6 0 -0.520428 0.742502 -0.043981 5 7 0 -1.585455 1.587579 0.055560 6 7 0 0.718485 1.170677 0.041681 7 7 0 -0.709717 -0.608945 -0.213276 8 8 0 2.735899 -0.010807 0.059467 9 1 0 -1.867139 -2.335120 -0.283168 10 1 0 -2.801518 -0.844351 -0.304135 11 1 0 -2.073253 -1.404857 1.221811 12 1 0 0.869691 -1.841947 -0.935391 13 1 0 0.688463 -1.819716 0.838324 14 1 0 -1.338807 2.564954 -0.018955 15 1 0 -2.458284 1.327618 -0.379618 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8035673 1.8193273 1.2581056 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6373262015 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.123124057 A.U. after 11 cycles Convg = 0.7301D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001333559 RMS 0.000321827 Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 8.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00255 0.00517 0.00660 0.02183 0.02735 Eigenvalues --- 0.03106 0.03260 0.03440 0.06106 0.07551 Eigenvalues --- 0.07930 0.08010 0.09069 0.10009 0.15984 Eigenvalues --- 0.16023 0.16077 0.16165 0.16254 0.20034 Eigenvalues --- 0.23714 0.24688 0.25510 0.31222 0.32196 Eigenvalues --- 0.34208 0.34343 0.34549 0.34567 0.34657 Eigenvalues --- 0.45513 0.49262 0.57246 0.61145 0.62428 Eigenvalues --- 0.66049 0.71250 0.80416 0.995481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.260 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.13262 -1.78887 0.65624 Cosine: 0.624 > 0.500 Length: 2.043 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00636020 RMS(Int)= 0.00005314 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00004535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004535 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74254 0.00021 -0.00027 0.00014 -0.00013 2.74241 R2 2.06568 0.00001 0.00002 0.00008 0.00010 2.06578 R3 2.06831 0.00001 -0.00001 -0.00003 -0.00005 2.06827 R4 2.07956 -0.00001 0.00012 -0.00007 0.00005 2.07962 R5 2.93596 -0.00048 -0.00345 -0.00067 -0.00410 2.93187 R6 2.75147 0.00108 0.00084 0.00152 0.00232 2.75379 R7 2.06942 -0.00000 -0.00015 -0.00006 -0.00021 2.06921 R8 2.07559 0.00004 0.00048 0.00001 0.00049 2.07609 R9 2.63554 -0.00133 -0.00339 -0.00127 -0.00463 2.63092 R10 2.29141 0.00084 0.00117 0.00044 0.00161 2.29302 R11 2.57610 -0.00040 -0.00105 -0.00005 -0.00110 2.57500 R12 2.48237 0.00128 0.00152 0.00100 0.00253 2.48490 R13 2.59856 0.00010 -0.00016 -0.00014 -0.00034 2.59822 R14 1.91007 0.00047 -0.00003 0.00061 0.00058 1.91065 R15 1.90740 0.00042 -0.00001 0.00055 0.00054 1.90794 A1 1.89911 -0.00006 0.00002 -0.00002 0.00000 1.89911 A2 1.93618 -0.00000 0.00077 -0.00086 -0.00009 1.93609 A3 1.96776 -0.00004 -0.00037 -0.00019 -0.00056 1.96721 A4 1.86902 0.00004 0.00002 0.00059 0.00060 1.86962 A5 1.89524 0.00006 0.00005 0.00032 0.00037 1.89561 A6 1.89357 0.00002 -0.00048 0.00022 -0.00026 1.89331 A7 1.77672 0.00006 0.00055 -0.00048 0.00001 1.77672 A8 1.94409 0.00010 0.00277 0.00080 0.00358 1.94767 A9 1.92517 0.00004 -0.00150 0.00089 -0.00058 1.92459 A10 1.96238 -0.00004 0.00071 -0.00014 0.00059 1.96298 A11 1.95551 -0.00008 -0.00142 -0.00073 -0.00213 1.95338 A12 1.89828 -0.00007 -0.00102 -0.00029 -0.00131 1.89697 A13 1.89154 0.00042 0.00084 0.00062 0.00148 1.89302 A14 2.16940 -0.00051 -0.00124 -0.00086 -0.00211 2.16730 A15 2.22224 0.00008 0.00040 0.00024 0.00063 2.22287 A16 2.12941 0.00013 -0.00047 0.00034 -0.00010 2.12931 A17 2.10679 0.00026 0.00110 0.00044 0.00157 2.10836 A18 2.04677 -0.00039 -0.00064 -0.00076 -0.00146 2.04531 A19 1.98604 -0.00010 -0.00322 0.00227 -0.00094 1.98510 A20 2.07653 0.00010 -0.00242 0.00248 0.00007 2.07659 A21 2.01338 -0.00000 -0.00278 0.00204 -0.00073 2.01265 A22 1.85281 0.00023 0.00009 0.00043 0.00054 1.85335 A23 2.12500 0.00011 -0.00225 0.00097 -0.00102 2.12397 A24 2.17903 0.00019 0.00024 0.00049 0.00090 2.17993 A25 1.84843 -0.00033 -0.00147 0.00016 -0.00121 1.84722 D1 -0.79389 -0.00015 -0.00850 -0.00497 -0.01352 -0.80741 D2 2.95058 0.00002 -0.00188 -0.00845 -0.01029 2.94029 D3 -2.84568 -0.00015 -0.00899 -0.00517 -0.01420 -2.85988 D4 0.89880 0.00001 -0.00237 -0.00865 -0.01098 0.88782 D5 1.30972 -0.00014 -0.00866 -0.00469 -0.01340 1.29633 D6 -1.22899 0.00003 -0.00204 -0.00817 -0.01017 -1.23916 D7 0.08154 0.00001 0.00655 0.00059 0.00714 0.08868 D8 -3.05742 0.00005 0.00713 0.00021 0.00735 -3.05007 D9 2.17656 0.00005 0.00900 0.00053 0.00952 2.18608 D10 -0.96240 0.00008 0.00958 0.00015 0.00973 -0.95268 D11 -1.99686 0.00006 0.00855 0.00131 0.00985 -1.98700 D12 1.14737 0.00009 0.00913 0.00092 0.01006 1.15743 D13 -2.75036 0.00000 0.00003 -0.00328 -0.00331 -2.75367 D14 -0.11383 -0.00001 -0.00505 -0.00032 -0.00536 -0.11919 D15 1.45072 -0.00013 -0.00391 -0.00388 -0.00782 1.44290 D16 -2.19593 -0.00014 -0.00898 -0.00092 -0.00987 -2.20580 D17 -0.69365 0.00005 -0.00204 -0.00285 -0.00494 -0.69859 D18 1.94289 0.00004 -0.00712 0.00011 -0.00699 1.93590 D19 -0.01451 -0.00001 -0.00539 -0.00068 -0.00606 -0.02058 D20 3.12435 -0.00005 -0.00601 -0.00028 -0.00629 3.11806 D21 0.23648 -0.00006 0.00314 -0.00550 -0.00235 0.23413 D22 2.70061 -0.00008 -0.00979 0.00488 -0.00491 2.69571 D23 -2.92803 -0.00006 0.00255 -0.00402 -0.00147 -2.92950 D24 -0.46390 -0.00008 -0.01037 0.00635 -0.00403 -0.46793 D25 3.05058 -0.00001 0.00158 0.00193 0.00349 3.05407 D26 -0.06884 -0.00001 0.00212 0.00049 0.00260 -0.06624 D27 -0.37865 -0.00008 -0.00338 0.00171 -0.00171 -0.38036 D28 -2.99508 -0.00004 0.00270 -0.00154 0.00117 -2.99392 D29 2.74108 -0.00008 -0.00394 0.00313 -0.00086 2.74022 D30 0.12464 -0.00004 0.00214 -0.00012 0.00202 0.12666 Item Value Threshold Converged? Maximum Force 0.001334 0.002500 YES RMS Force 0.000322 0.001667 YES Maximum Displacement 0.025270 0.010000 NO RMS Displacement 0.006361 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.540034 0.000000 3 C 3.706622 1.551476 0.000000 4 C 2.505934 2.259999 2.165225 0.000000 5 N 2.937140 3.561462 3.476032 1.362632 0.000000 6 N 3.636162 2.390273 1.392222 1.314950 2.341988 7 N 1.451218 1.457243 2.335641 1.374921 2.380299 8 O 4.840784 2.448376 1.213417 3.344543 4.607391 9 H 1.093164 2.726812 4.148875 3.367335 3.947221 10 H 1.094479 3.437763 4.424612 2.787922 2.739515 11 H 1.100485 2.977322 4.055262 2.940605 3.258967 12 H 3.031489 1.094976 2.203735 3.070535 4.336275 13 H 2.748115 1.098618 2.189773 2.963167 4.166200 14 H 3.940645 4.251438 3.819539 1.997059 1.011074 15 H 2.762044 3.996638 4.205870 2.051651 1.009640 6 7 8 9 10 6 N 0.000000 7 N 2.296003 0.000000 8 O 2.336870 3.507258 0.000000 9 H 4.368622 2.079451 5.169249 0.000000 10 H 4.069103 2.106821 5.610720 1.759930 0.000000 11 H 3.979443 2.133160 5.138835 1.781550 1.781138 12 H 3.173354 2.131256 2.794402 2.853792 3.860637 13 H 3.088285 2.127406 2.840829 2.848461 3.798819 14 H 2.485107 3.241530 4.819005 4.935397 3.718905 15 H 3.208798 2.616334 5.381031 3.712222 2.201067 11 12 13 14 15 11 H 0.000000 12 H 3.663900 0.000000 13 H 2.808013 1.782372 0.000000 14 H 4.233812 5.017579 4.899790 0.000000 15 H 3.206334 4.634109 4.613822 1.707244 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922095 -1.328078 0.131982 2 6 0 0.607257 -1.215229 -0.071528 3 6 0 1.523495 0.033566 0.018459 4 6 0 -0.521458 0.742517 -0.042830 5 7 0 -1.585074 1.588644 0.054922 6 7 0 0.719095 1.169572 0.045182 7 7 0 -0.710089 -0.608643 -0.213690 8 8 0 2.735547 -0.011444 0.054274 9 1 0 -1.869951 -2.332607 -0.296048 10 1 0 -2.802478 -0.840043 -0.297708 11 1 0 -2.068204 -1.416701 1.219119 12 1 0 0.871043 -1.847878 -0.925428 13 1 0 0.686745 -1.812622 0.847039 14 1 0 -1.335730 2.565849 -0.016981 15 1 0 -2.456513 1.331887 -0.385580 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8029038 1.8200129 1.2582143 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6681873986 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.123143766 A.U. after 11 cycles Convg = 0.5253D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000551387 RMS 0.000104310 Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.82D+00 RLast= 4.36D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00254 0.00543 0.00609 0.01918 0.02749 Eigenvalues --- 0.03057 0.03272 0.03387 0.06114 0.07552 Eigenvalues --- 0.07938 0.08006 0.08836 0.10039 0.15984 Eigenvalues --- 0.16001 0.16073 0.16136 0.16260 0.20054 Eigenvalues --- 0.23532 0.24309 0.25428 0.30862 0.33853 Eigenvalues --- 0.34301 0.34334 0.34543 0.34583 0.34640 Eigenvalues --- 0.44431 0.46823 0.59029 0.61134 0.62446 Eigenvalues --- 0.65767 0.70247 0.76607 0.970171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.146 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.16571 0.09150 -0.49640 0.23919 Cosine: 0.626 > 0.500 Length: 1.588 GDIIS step was calculated using 4 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00370788 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74241 0.00025 0.00027 0.00030 0.00057 2.74298 R2 2.06578 0.00000 -0.00001 0.00003 0.00002 2.06580 R3 2.06827 -0.00004 0.00002 -0.00022 -0.00019 2.06807 R4 2.07962 -0.00002 -0.00001 -0.00005 -0.00006 2.07956 R5 2.93187 0.00020 -0.00129 0.00049 -0.00079 2.93107 R6 2.75379 0.00055 0.00112 0.00058 0.00169 2.75548 R7 2.06921 -0.00001 -0.00007 -0.00006 -0.00013 2.06908 R8 2.07609 -0.00002 0.00011 -0.00006 0.00004 2.07613 R9 2.63092 -0.00005 -0.00146 0.00025 -0.00119 2.62973 R10 2.29302 0.00012 0.00052 -0.00009 0.00043 2.29345 R11 2.57500 -0.00005 -0.00066 0.00071 0.00004 2.57504 R12 2.48490 0.00026 0.00079 -0.00013 0.00067 2.48556 R13 2.59822 0.00021 0.00024 0.00007 0.00030 2.59853 R14 1.91065 0.00025 0.00014 0.00039 0.00053 1.91119 R15 1.90794 0.00019 0.00011 0.00037 0.00048 1.90842 A1 1.89911 -0.00000 -0.00014 0.00012 -0.00002 1.89910 A2 1.93609 -0.00002 0.00011 -0.00028 -0.00017 1.93592 A3 1.96721 -0.00001 -0.00016 -0.00017 -0.00033 1.96688 A4 1.86962 0.00001 0.00005 0.00025 0.00031 1.86993 A5 1.89561 0.00001 0.00018 0.00013 0.00031 1.89592 A6 1.89331 0.00001 -0.00004 -0.00002 -0.00006 1.89325 A7 1.77672 -0.00003 0.00021 -0.00008 0.00010 1.77682 A8 1.94767 0.00005 0.00101 0.00014 0.00115 1.94882 A9 1.92459 0.00006 -0.00003 0.00036 0.00034 1.92493 A10 1.96298 -0.00002 0.00000 -0.00023 -0.00022 1.96275 A11 1.95338 -0.00004 -0.00071 -0.00040 -0.00111 1.95227 A12 1.89697 -0.00000 -0.00041 0.00021 -0.00021 1.89676 A13 1.89302 0.00007 0.00046 -0.00007 0.00040 1.89342 A14 2.16730 -0.00012 -0.00072 0.00006 -0.00066 2.16663 A15 2.22287 0.00005 0.00026 0.00001 0.00026 2.22312 A16 2.12931 -0.00004 -0.00009 -0.00020 -0.00028 2.12904 A17 2.10836 0.00004 0.00030 -0.00004 0.00027 2.10863 A18 2.04531 0.00001 -0.00021 0.00023 0.00000 2.04531 A19 1.98510 -0.00006 -0.00070 -0.00137 -0.00207 1.98303 A20 2.07659 0.00006 -0.00025 -0.00139 -0.00164 2.07495 A21 2.01265 0.00001 -0.00040 -0.00157 -0.00196 2.01069 A22 1.85335 0.00007 0.00012 0.00003 0.00016 1.85351 A23 2.12397 0.00002 -0.00101 -0.00043 -0.00134 2.12263 A24 2.17993 0.00007 -0.00068 -0.00005 -0.00068 2.17925 A25 1.84722 -0.00012 -0.00082 -0.00014 -0.00092 1.84630 D1 -0.80741 -0.00011 -0.00284 -0.00733 -0.01019 -0.81760 D2 2.94029 -0.00001 0.00224 -0.00599 -0.00373 2.93656 D3 -2.85988 -0.00011 -0.00289 -0.00755 -0.01046 -2.87034 D4 0.88782 -0.00001 0.00219 -0.00620 -0.00400 0.88382 D5 1.29633 -0.00010 -0.00281 -0.00719 -0.01002 1.28630 D6 -1.23916 -0.00000 0.00227 -0.00585 -0.00356 -1.24272 D7 0.08868 -0.00001 0.00199 -0.00027 0.00172 0.09040 D8 -3.05007 0.00002 0.00237 0.00028 0.00265 -3.04743 D9 2.18608 -0.00003 0.00259 -0.00052 0.00206 2.18814 D10 -0.95268 -0.00001 0.00296 0.00003 0.00299 -0.94969 D11 -1.98700 0.00003 0.00271 0.00008 0.00279 -1.98421 D12 1.15743 0.00006 0.00309 0.00063 0.00372 1.16115 D13 -2.75367 0.00004 0.00254 0.00101 0.00353 -2.75015 D14 -0.11919 -0.00000 -0.00170 -0.00007 -0.00177 -0.12095 D15 1.44290 0.00001 0.00123 0.00100 0.00221 1.44511 D16 -2.20580 -0.00003 -0.00302 -0.00007 -0.00308 -2.20888 D17 -0.69859 0.00007 0.00230 0.00120 0.00348 -0.69511 D18 1.93590 0.00003 -0.00194 0.00012 -0.00181 1.93409 D19 -0.02058 0.00002 -0.00144 0.00052 -0.00092 -0.02150 D20 3.11806 -0.00001 -0.00184 -0.00006 -0.00189 3.11617 D21 0.23413 -0.00004 -0.00057 0.00098 0.00041 0.23455 D22 2.69571 -0.00002 -0.00255 -0.00571 -0.00826 2.68744 D23 -2.92950 -0.00004 -0.00047 0.00059 0.00012 -2.92938 D24 -0.46793 -0.00002 -0.00245 -0.00610 -0.00855 -0.47648 D25 3.05407 -0.00003 0.00037 -0.00102 -0.00066 3.05341 D26 -0.06624 -0.00004 0.00027 -0.00064 -0.00038 -0.06662 D27 -0.38036 -0.00004 -0.00359 -0.00043 -0.00404 -0.38440 D28 -2.99392 0.00002 0.00089 0.00083 0.00173 -2.99219 D29 2.74022 -0.00004 -0.00349 -0.00080 -0.00432 2.73590 D30 0.12666 0.00002 0.00099 0.00046 0.00145 0.12811 Item Value Threshold Converged? Maximum Force 0.000551 0.002500 YES RMS Force 0.000104 0.001667 YES Maximum Displacement 0.015618 0.010000 NO RMS Displacement 0.003709 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.540129 0.000000 3 C 3.706170 1.551057 0.000000 4 C 2.505899 2.260063 2.165123 0.000000 5 N 2.937733 3.561716 3.475745 1.362654 0.000000 6 N 3.635969 2.389771 1.391594 1.315302 2.342134 7 N 1.451520 1.458139 2.336085 1.375081 2.380642 8 O 4.840404 2.447764 1.213642 3.344750 4.607425 9 H 1.093174 2.729790 4.150719 3.367209 3.946485 10 H 1.094378 3.439119 4.424402 2.786201 2.736674 11 H 1.100454 2.972746 4.051309 2.941468 3.263283 12 H 3.032128 1.094909 2.204136 3.071557 4.337765 13 H 2.745664 1.098640 2.189665 2.961858 4.164546 14 H 3.941293 4.250260 3.817260 1.995994 1.011357 15 H 2.766639 3.997335 4.204668 2.050911 1.009892 6 7 8 9 10 6 N 0.000000 7 N 2.296439 0.000000 8 O 2.336645 3.507729 0.000000 9 H 4.369380 2.079709 5.171436 0.000000 10 H 4.068013 2.106888 5.610854 1.760056 0.000000 11 H 3.978127 2.133172 5.134381 1.781732 1.780992 12 H 3.174102 2.131840 2.793702 2.856182 3.865053 13 H 3.086873 2.127436 2.841627 2.851500 3.796422 14 H 2.483233 3.241143 4.816842 4.934697 3.717167 15 H 3.207452 2.616927 5.379716 3.712978 2.202695 11 12 13 14 15 11 H 0.000000 12 H 3.659076 0.000000 13 H 2.798974 1.782201 0.000000 14 H 4.237861 5.017958 4.896852 0.000000 15 H 3.218263 4.634939 4.614303 1.706634 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921707 -1.328568 0.132984 2 6 0 0.607621 -1.214988 -0.071595 3 6 0 1.523091 0.033808 0.018978 4 6 0 -0.521853 0.742400 -0.043171 5 7 0 -1.585201 1.588798 0.055452 6 7 0 0.719036 1.169275 0.046232 7 7 0 -0.710585 -0.608654 -0.216036 8 8 0 2.735387 -0.011480 0.053837 9 1 0 -1.873074 -2.331072 -0.300200 10 1 0 -2.803756 -0.837249 -0.289224 11 1 0 -2.061622 -1.421965 1.220504 12 1 0 0.872094 -1.848958 -0.924216 13 1 0 0.684928 -1.811533 0.847735 14 1 0 -1.333406 2.565748 -0.015343 15 1 0 -2.453919 1.335026 -0.392667 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8017613 1.8201756 1.2583201 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6557154900 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) SCF Done: E(RB+HF-LYP) = -396.123148351 A.U. after 9 cycles Convg = 0.4171D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000301958 RMS 0.000072941 Step number 20 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 2.56D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00469 0.00578 0.01453 0.02764 Eigenvalues --- 0.03070 0.03283 0.03321 0.06126 0.07556 Eigenvalues --- 0.07976 0.08030 0.08844 0.10028 0.15889 Eigenvalues --- 0.15990 0.16080 0.16158 0.16263 0.19990 Eigenvalues --- 0.23625 0.24971 0.25440 0.31327 0.34191 Eigenvalues --- 0.34289 0.34521 0.34565 0.34622 0.38140 Eigenvalues --- 0.41934 0.45940 0.60985 0.61446 0.63292 Eigenvalues --- 0.64038 0.71108 0.75968 0.976751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.202 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.03113 -0.89976 -0.61237 0.74899 -0.26800 Cosine: 0.548 > 0.500 Length: 2.360 GDIIS step was calculated using 5 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00486963 RMS(Int)= 0.00003051 Iteration 2 RMS(Cart)= 0.00002430 RMS(Int)= 0.00002059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74298 0.00014 0.00073 -0.00001 0.00072 2.74370 R2 2.06580 0.00001 0.00002 0.00004 0.00006 2.06585 R3 2.06807 -0.00003 -0.00019 -0.00009 -0.00029 2.06779 R4 2.07956 -0.00001 -0.00011 0.00005 -0.00006 2.07950 R5 2.93107 0.00026 0.00013 0.00011 0.00023 2.93130 R6 2.75548 0.00019 0.00176 -0.00003 0.00174 2.75723 R7 2.06908 -0.00001 -0.00009 -0.00002 -0.00011 2.06897 R8 2.07613 -0.00002 -0.00011 0.00001 -0.00009 2.07604 R9 2.62973 0.00030 -0.00038 0.00005 -0.00035 2.62938 R10 2.29345 -0.00011 0.00015 -0.00003 0.00012 2.29357 R11 2.57504 0.00015 0.00031 0.00005 0.00036 2.57540 R12 2.48556 -0.00010 0.00038 -0.00012 0.00025 2.48581 R13 2.59853 0.00015 0.00037 0.00008 0.00047 2.59900 R14 1.91119 0.00010 0.00065 -0.00011 0.00054 1.91173 R15 1.90842 0.00008 0.00057 -0.00009 0.00048 1.90890 A1 1.89910 0.00002 -0.00004 0.00018 0.00014 1.89924 A2 1.93592 -0.00003 -0.00052 0.00015 -0.00037 1.93555 A3 1.96688 -0.00001 -0.00026 -0.00014 -0.00040 1.96648 A4 1.86993 0.00001 0.00038 0.00003 0.00041 1.87034 A5 1.89592 -0.00001 0.00036 -0.00013 0.00023 1.89615 A6 1.89325 0.00001 0.00012 -0.00008 0.00005 1.89329 A7 1.77682 -0.00006 -0.00012 0.00008 -0.00001 1.77681 A8 1.94882 0.00001 0.00045 -0.00003 0.00042 1.94925 A9 1.92493 0.00004 0.00095 -0.00013 0.00081 1.92573 A10 1.96275 0.00001 -0.00048 0.00008 -0.00041 1.96234 A11 1.95227 -0.00002 -0.00082 -0.00014 -0.00097 1.95130 A12 1.89676 0.00001 0.00005 0.00013 0.00018 1.89694 A13 1.89342 -0.00005 0.00025 -0.00011 0.00014 1.89356 A14 2.16663 0.00003 -0.00044 0.00007 -0.00037 2.16627 A15 2.22312 0.00002 0.00019 0.00004 0.00023 2.22335 A16 2.12904 -0.00003 -0.00010 -0.00026 -0.00037 2.12867 A17 2.10863 -0.00003 -0.00000 0.00013 0.00011 2.10875 A18 2.04531 0.00006 0.00010 0.00013 0.00026 2.04557 A19 1.98303 0.00001 -0.00086 0.00008 -0.00078 1.98225 A20 2.07495 0.00005 -0.00062 0.00047 -0.00015 2.07480 A21 2.01069 0.00001 -0.00090 0.00031 -0.00059 2.01010 A22 1.85351 0.00002 0.00020 -0.00002 0.00018 1.85369 A23 2.12263 -0.00005 -0.00060 -0.00101 -0.00173 2.12090 A24 2.17925 0.00000 -0.00079 -0.00008 -0.00095 2.17830 A25 1.84630 0.00002 -0.00052 -0.00018 -0.00074 1.84555 D1 -0.81760 -0.00008 -0.00851 -0.00564 -0.01414 -0.83174 D2 2.93656 -0.00003 -0.00388 -0.00293 -0.00684 2.92972 D3 -2.87034 -0.00008 -0.00865 -0.00587 -0.01451 -2.88484 D4 0.88382 -0.00004 -0.00402 -0.00317 -0.00721 0.87661 D5 1.28630 -0.00007 -0.00825 -0.00578 -0.01401 1.27230 D6 -1.24272 -0.00003 -0.00362 -0.00307 -0.00671 -1.24943 D7 0.09040 -0.00000 -0.00015 0.00064 0.00049 0.09089 D8 -3.04743 -0.00001 0.00061 0.00026 0.00087 -3.04656 D9 2.18814 -0.00003 -0.00057 0.00076 0.00020 2.18833 D10 -0.94969 -0.00003 0.00019 0.00038 0.00057 -0.94911 D11 -1.98421 0.00002 0.00044 0.00082 0.00126 -1.98295 D12 1.16115 0.00002 0.00121 0.00044 0.00164 1.16279 D13 -2.75015 0.00003 0.00355 0.00152 0.00510 -2.74505 D14 -0.12095 -0.00001 -0.00034 -0.00065 -0.00100 -0.12195 D15 1.44511 0.00005 0.00332 0.00147 0.00480 1.44991 D16 -2.20888 0.00001 -0.00058 -0.00070 -0.00130 -2.21018 D17 -0.69511 0.00005 0.00423 0.00135 0.00560 -0.68951 D18 1.93409 0.00001 0.00034 -0.00083 -0.00050 1.93359 D19 -0.02150 0.00001 0.00064 -0.00036 0.00028 -0.02122 D20 3.11617 0.00002 -0.00016 0.00005 -0.00012 3.11605 D21 0.23455 -0.00007 -0.00132 -0.00107 -0.00239 0.23216 D22 2.68744 0.00004 -0.00495 0.00023 -0.00472 2.68272 D23 -2.92938 -0.00006 -0.00125 -0.00081 -0.00205 -2.93143 D24 -0.47648 0.00005 -0.00488 0.00049 -0.00439 -0.48087 D25 3.05341 -0.00001 -0.00096 0.00015 -0.00080 3.05261 D26 -0.06662 -0.00002 -0.00103 -0.00010 -0.00113 -0.06775 D27 -0.38440 -0.00005 -0.00325 -0.00233 -0.00556 -0.38996 D28 -2.99219 0.00001 0.00080 0.00029 0.00108 -2.99110 D29 2.73590 -0.00003 -0.00318 -0.00208 -0.00525 2.73065 D30 0.12811 0.00003 0.00087 0.00053 0.00140 0.12951 Item Value Threshold Converged? Maximum Force 0.000302 0.002500 YES RMS Force 0.000073 0.001667 YES Maximum Displacement 0.021634 0.010000 NO RMS Displacement 0.004871 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.540040 0.000000 3 C 3.705745 1.551179 0.000000 4 C 2.505836 2.260373 2.165220 0.000000 5 N 2.938341 3.562338 3.475837 1.362846 0.000000 6 N 3.635601 2.389845 1.391407 1.315435 2.342178 7 N 1.451902 1.459062 2.336873 1.375331 2.381103 8 O 4.839877 2.447696 1.213706 3.344961 4.607589 9 H 1.093203 2.734030 4.153950 3.367005 3.944898 10 H 1.094226 3.440581 4.423957 2.783130 2.731395 11 H 1.100422 2.966237 4.046017 2.943359 3.270365 12 H 3.033462 1.094851 2.204504 3.072088 4.338801 13 H 2.742360 1.098591 2.190325 2.961359 4.163973 14 H 3.942140 4.250352 3.816360 1.995892 1.011642 15 H 2.770899 3.998942 4.204926 2.051199 1.010145 6 7 8 9 10 6 N 0.000000 7 N 2.296949 0.000000 8 O 2.336662 3.508505 0.000000 9 H 4.370577 2.080164 5.175343 0.000000 10 H 4.065584 2.106842 5.610836 1.760226 0.000000 11 H 3.976861 2.133207 5.127606 1.781878 1.780872 12 H 3.174396 2.132321 2.793728 2.860696 3.871163 13 H 3.086866 2.127527 2.842713 2.855710 3.793068 14 H 2.482245 3.241628 4.815858 4.933622 3.713335 15 H 3.207076 2.618166 5.379845 3.712047 2.201863 11 12 13 14 15 11 H 0.000000 12 H 3.653054 0.000000 13 H 2.786788 1.782229 0.000000 14 H 4.244083 5.018927 4.895550 0.000000 15 H 3.232065 4.636486 4.615408 1.706770 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920906 -1.329251 0.134956 2 6 0 0.608041 -1.215057 -0.072871 3 6 0 1.522967 0.034169 0.019332 4 6 0 -0.522236 0.742216 -0.043828 5 7 0 -1.585603 1.588815 0.055516 6 7 0 0.718669 1.169235 0.046604 7 7 0 -0.711047 -0.608798 -0.218890 8 8 0 2.735311 -0.011053 0.054847 9 1 0 -1.878035 -2.328564 -0.306212 10 1 0 -2.805192 -0.832620 -0.275805 11 1 0 -2.051498 -1.430359 1.222914 12 1 0 0.873322 -1.848729 -0.925387 13 1 0 0.683217 -1.812037 0.846294 14 1 0 -1.332494 2.565961 -0.011872 15 1 0 -2.453137 1.337542 -0.396855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7997577 1.8202050 1.2583267 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6201056724 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.123153041 A.U. after 9 cycles Convg = 0.9086D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000371817 RMS 0.000081040 Step number 21 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.43D+00 RLast= 3.11D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00365 0.00554 0.01032 0.02742 Eigenvalues --- 0.03089 0.03280 0.03404 0.06106 0.07561 Eigenvalues --- 0.07945 0.08011 0.09156 0.10008 0.15934 Eigenvalues --- 0.15995 0.16089 0.16173 0.16261 0.19819 Eigenvalues --- 0.23662 0.25100 0.25636 0.31592 0.32155 Eigenvalues --- 0.34208 0.34365 0.34535 0.34578 0.34682 Eigenvalues --- 0.45414 0.49402 0.58317 0.61166 0.62542 Eigenvalues --- 0.66878 0.71487 0.84380 1.039241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.229 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.23400 -3.17035 0.66091 0.68482 -0.53537 DIIS coeff's: 0.12521 0.00078 Cosine: 0.815 > 0.500 Length: 1.755 GDIIS step was calculated using 7 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01084662 RMS(Int)= 0.00011945 Iteration 2 RMS(Cart)= 0.00012498 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74370 -0.00001 0.00058 -0.00001 0.00058 2.74427 R2 2.06585 0.00002 0.00013 0.00010 0.00023 2.06608 R3 2.06779 -0.00002 -0.00050 -0.00005 -0.00054 2.06724 R4 2.07950 0.00001 0.00000 0.00002 0.00002 2.07952 R5 2.93130 0.00014 0.00092 -0.00027 0.00065 2.93196 R6 2.75723 -0.00020 0.00130 -0.00018 0.00112 2.75835 R7 2.06897 -0.00000 -0.00012 0.00004 -0.00008 2.06889 R8 2.07604 -0.00001 -0.00010 -0.00000 -0.00011 2.07593 R9 2.62938 0.00037 0.00027 -0.00003 0.00025 2.62962 R10 2.29357 -0.00021 -0.00013 -0.00000 -0.00014 2.29344 R11 2.57540 0.00003 0.00099 -0.00040 0.00059 2.57599 R12 2.48581 -0.00031 -0.00024 -0.00000 -0.00024 2.48557 R13 2.59900 0.00008 0.00040 0.00014 0.00054 2.59954 R14 1.91173 -0.00013 0.00047 -0.00021 0.00026 1.91199 R15 1.90890 -0.00012 0.00044 -0.00022 0.00022 1.90912 A1 1.89924 0.00003 0.00051 0.00026 0.00077 1.90001 A2 1.93555 -0.00000 -0.00032 0.00005 -0.00027 1.93528 A3 1.96648 -0.00001 -0.00058 -0.00026 -0.00084 1.96564 A4 1.87034 -0.00000 0.00053 0.00020 0.00073 1.87107 A5 1.89615 -0.00002 0.00000 0.00001 0.00001 1.89617 A6 1.89329 -0.00000 -0.00009 -0.00024 -0.00033 1.89296 A7 1.77681 -0.00003 -0.00002 0.00014 0.00010 1.77691 A8 1.94925 -0.00002 0.00015 -0.00013 0.00003 1.94927 A9 1.92573 -0.00000 0.00061 0.00004 0.00066 1.92640 A10 1.96234 0.00002 -0.00031 -0.00001 -0.00031 1.96203 A11 1.95130 0.00001 -0.00102 0.00018 -0.00084 1.95046 A12 1.89694 0.00001 0.00055 -0.00020 0.00035 1.89729 A13 1.89356 -0.00009 -0.00019 0.00004 -0.00016 1.89340 A14 2.16627 0.00011 0.00004 0.00005 0.00009 2.16636 A15 2.22335 -0.00002 0.00016 -0.00009 0.00007 2.22342 A16 2.12867 -0.00002 -0.00075 0.00013 -0.00062 2.12805 A17 2.10875 -0.00004 0.00022 0.00005 0.00027 2.10902 A18 2.04557 0.00006 0.00054 -0.00017 0.00035 2.04593 A19 1.98225 0.00002 -0.00094 -0.00015 -0.00111 1.98115 A20 2.07480 0.00001 -0.00003 -0.00012 -0.00017 2.07462 A21 2.01010 0.00002 -0.00070 0.00026 -0.00046 2.00964 A22 1.85369 -0.00003 0.00012 0.00010 0.00021 1.85390 A23 2.12090 -0.00010 -0.00274 -0.00057 -0.00326 2.11764 A24 2.17830 -0.00001 -0.00056 0.00027 -0.00027 2.17802 A25 1.84555 0.00009 -0.00065 0.00013 -0.00051 1.84505 D1 -0.83174 -0.00004 -0.02301 -0.00602 -0.02904 -0.86077 D2 2.92972 -0.00003 -0.01499 -0.00568 -0.02066 2.90906 D3 -2.88484 -0.00006 -0.02379 -0.00645 -0.03024 -2.91508 D4 0.87661 -0.00005 -0.01576 -0.00611 -0.02186 0.85475 D5 1.27230 -0.00005 -0.02304 -0.00599 -0.02903 1.24327 D6 -1.24943 -0.00004 -0.01501 -0.00565 -0.02065 -1.27008 D7 0.09089 -0.00001 0.00073 -0.00168 -0.00095 0.08993 D8 -3.04656 -0.00001 0.00059 -0.00060 -0.00001 -3.04657 D9 2.18833 -0.00001 0.00042 -0.00167 -0.00125 2.18708 D10 -0.94911 -0.00002 0.00028 -0.00059 -0.00031 -0.94942 D11 -1.98295 -0.00001 0.00165 -0.00198 -0.00034 -1.98328 D12 1.16279 -0.00001 0.00151 -0.00090 0.00061 1.16340 D13 -2.74505 0.00003 0.00521 0.00179 0.00699 -2.73806 D14 -0.12195 0.00000 -0.00133 0.00160 0.00027 -0.12168 D15 1.44991 0.00006 0.00520 0.00186 0.00705 1.45696 D16 -2.21018 0.00003 -0.00135 0.00167 0.00033 -2.20985 D17 -0.68951 0.00002 0.00546 0.00200 0.00745 -0.68207 D18 1.93359 -0.00001 -0.00109 0.00181 0.00073 1.93431 D19 -0.02122 0.00001 0.00023 0.00108 0.00131 -0.01991 D20 3.11605 0.00001 0.00037 -0.00005 0.00032 3.11638 D21 0.23216 -0.00004 -0.00287 -0.00053 -0.00341 0.22875 D22 2.68272 0.00005 -0.00556 -0.00045 -0.00599 2.67673 D23 -2.93143 -0.00003 -0.00240 -0.00022 -0.00263 -2.93406 D24 -0.48087 0.00006 -0.00508 -0.00013 -0.00521 -0.48608 D25 3.05261 0.00001 -0.00086 0.00034 -0.00053 3.05208 D26 -0.06775 -0.00000 -0.00131 0.00003 -0.00129 -0.06903 D27 -0.38996 -0.00006 -0.00628 -0.00200 -0.00829 -0.39825 D28 -2.99110 0.00000 0.00135 -0.00148 -0.00013 -2.99123 D29 2.73065 -0.00005 -0.00585 -0.00169 -0.00756 2.72309 D30 0.12951 0.00001 0.00178 -0.00117 0.00061 0.13012 Item Value Threshold Converged? Maximum Force 0.000372 0.002500 YES RMS Force 0.000081 0.001667 YES Maximum Displacement 0.051390 0.010000 NO RMS Displacement 0.010850 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.538501 0.000000 3 C 3.704429 1.551525 0.000000 4 C 2.506182 2.260643 2.165400 0.000000 5 N 2.940483 3.563105 3.476108 1.363158 0.000000 6 N 3.634905 2.390098 1.391537 1.315308 2.341942 7 N 1.452206 1.459655 2.337693 1.375616 2.381808 8 O 4.838213 2.448007 1.213634 3.345047 4.607648 9 H 1.093325 2.742413 4.160445 3.366377 3.941073 10 H 1.093938 3.442202 4.422002 2.776071 2.719578 11 H 1.100434 2.951626 4.036212 2.950600 3.289989 12 H 3.034247 1.094810 2.204798 3.072073 4.339305 13 H 2.736651 1.098535 2.191073 2.961416 4.164448 14 H 3.944270 4.250169 3.815135 1.995576 1.011781 15 H 2.778136 4.000553 4.205178 2.051475 1.010264 6 7 8 9 10 6 N 0.000000 7 N 2.297335 0.000000 8 O 2.336756 3.509279 0.000000 9 H 4.372756 2.081076 5.183386 0.000000 10 H 4.059379 2.106700 5.609644 1.760566 0.000000 11 H 3.977257 2.132905 5.114254 1.781993 1.780438 12 H 3.174193 2.132594 2.794177 2.868457 3.882259 13 H 3.087602 2.127419 2.843798 2.867441 3.786804 14 H 2.480508 3.242071 4.814184 4.930059 3.703581 15 H 3.206127 2.619798 5.379704 3.706951 2.197685 11 12 13 14 15 11 H 0.000000 12 H 3.638332 0.000000 13 H 2.762280 1.782373 0.000000 14 H 4.262293 5.018851 4.894855 0.000000 15 H 3.261609 4.637290 4.617516 1.706738 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918877 -1.331025 0.138114 2 6 0 0.607929 -1.215080 -0.075879 3 6 0 1.522686 0.034430 0.019920 4 6 0 -0.522750 0.742237 -0.044534 5 7 0 -1.586044 1.589384 0.055209 6 7 0 0.717902 1.169309 0.047257 7 7 0 -0.711712 -0.608694 -0.222292 8 8 0 2.734928 -0.010498 0.056776 9 1 0 -1.889045 -2.321748 -0.323339 10 1 0 -2.807479 -0.821708 -0.246181 11 1 0 -2.030332 -1.452934 1.226081 12 1 0 0.874119 -1.846825 -0.929488 13 1 0 0.681197 -1.814002 0.842109 14 1 0 -1.330970 2.566452 -0.007841 15 1 0 -2.451857 1.341374 -0.402493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7951444 1.8209148 1.2584689 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.5904448686 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.123159710 A.U. after 10 cycles Convg = 0.3789D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000432659 RMS 0.000095393 Step number 22 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.88D+00 RLast= 6.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00385 0.00570 0.00850 0.02739 Eigenvalues --- 0.03077 0.03275 0.03541 0.06106 0.07568 Eigenvalues --- 0.07913 0.07997 0.09222 0.10031 0.15985 Eigenvalues --- 0.16029 0.16087 0.16195 0.16273 0.19715 Eigenvalues --- 0.23598 0.24717 0.25436 0.29643 0.31890 Eigenvalues --- 0.34214 0.34337 0.34527 0.34576 0.34647 Eigenvalues --- 0.45452 0.51494 0.56759 0.61130 0.62623 Eigenvalues --- 0.66869 0.70546 0.86276 1.033401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.185 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.78945 -3.46026 1.23492 0.56759 -0.06673 DIIS coeff's: -0.15772 0.09276 Cosine: 0.736 > 0.500 Length: 2.375 GDIIS step was calculated using 7 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01127631 RMS(Int)= 0.00013099 Iteration 2 RMS(Cart)= 0.00013536 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74427 -0.00012 -0.00024 0.00003 -0.00021 2.74406 R2 2.06608 0.00001 0.00030 -0.00003 0.00027 2.06635 R3 2.06724 0.00000 -0.00040 -0.00003 -0.00043 2.06681 R4 2.07952 0.00001 0.00015 -0.00003 0.00012 2.07964 R5 2.93196 -0.00004 0.00050 -0.00023 0.00028 2.93224 R6 2.75835 -0.00043 -0.00096 -0.00014 -0.00111 2.75724 R7 2.06889 0.00001 0.00006 0.00001 0.00007 2.06896 R8 2.07593 0.00002 -0.00001 0.00004 0.00003 2.07596 R9 2.62962 0.00030 0.00080 0.00015 0.00095 2.63058 R10 2.29344 -0.00020 -0.00036 -0.00002 -0.00038 2.29306 R11 2.57599 -0.00014 0.00008 -0.00017 -0.00010 2.57590 R12 2.48557 -0.00032 -0.00070 0.00002 -0.00068 2.48489 R13 2.59954 0.00006 0.00019 0.00035 0.00053 2.60007 R14 1.91199 -0.00023 -0.00056 0.00010 -0.00045 1.91153 R15 1.90912 -0.00021 -0.00052 0.00006 -0.00046 1.90866 A1 1.90001 0.00003 0.00107 0.00015 0.00121 1.90122 A2 1.93528 0.00002 0.00023 -0.00002 0.00021 1.93549 A3 1.96564 -0.00002 -0.00077 -0.00032 -0.00109 1.96455 A4 1.87107 -0.00000 0.00054 0.00021 0.00075 1.87182 A5 1.89617 -0.00001 -0.00038 0.00005 -0.00033 1.89584 A6 1.89296 -0.00001 -0.00063 -0.00005 -0.00068 1.89229 A7 1.77691 0.00003 0.00024 0.00022 0.00044 1.77735 A8 1.94927 -0.00005 -0.00066 -0.00021 -0.00087 1.94840 A9 1.92640 -0.00003 -0.00022 0.00026 0.00004 1.92644 A10 1.96203 0.00002 0.00019 0.00006 0.00025 1.96228 A11 1.95046 0.00003 0.00023 0.00000 0.00024 1.95070 A12 1.89729 0.00000 0.00020 -0.00029 -0.00009 1.89720 A13 1.89340 -0.00008 -0.00044 -0.00007 -0.00051 1.89289 A14 2.16636 0.00013 0.00066 0.00011 0.00077 2.16713 A15 2.22342 -0.00005 -0.00023 -0.00003 -0.00026 2.22316 A16 2.12805 0.00003 -0.00038 0.00020 -0.00018 2.12787 A17 2.10902 -0.00004 0.00033 -0.00013 0.00020 2.10923 A18 2.04593 0.00001 0.00008 -0.00006 -0.00000 2.04592 A19 1.98115 0.00005 0.00003 0.00012 0.00017 1.98132 A20 2.07462 -0.00003 0.00071 -0.00056 0.00017 2.07479 A21 2.00964 0.00001 0.00097 -0.00050 0.00050 2.01014 A22 1.85390 -0.00006 0.00010 0.00003 0.00014 1.85404 A23 2.11764 -0.00009 -0.00282 -0.00008 -0.00283 2.11481 A24 2.17802 -0.00002 0.00100 -0.00035 0.00069 2.17872 A25 1.84505 0.00010 0.00032 -0.00012 0.00022 1.84527 D1 -0.86077 -0.00000 -0.02535 -0.00224 -0.02761 -0.88838 D2 2.90906 -0.00002 -0.02270 -0.00110 -0.02379 2.88527 D3 -2.91508 -0.00003 -0.02679 -0.00258 -0.02938 -2.94447 D4 0.85475 -0.00005 -0.02414 -0.00144 -0.02557 0.82918 D5 1.24327 -0.00001 -0.02560 -0.00228 -0.02789 1.21538 D6 -1.27008 -0.00003 -0.02295 -0.00114 -0.02408 -1.29416 D7 0.08993 0.00000 -0.00238 0.00042 -0.00196 0.08798 D8 -3.04657 -0.00002 -0.00153 -0.00098 -0.00251 -3.04908 D9 2.18708 0.00002 -0.00233 0.00052 -0.00181 2.18527 D10 -0.94942 -0.00000 -0.00148 -0.00089 -0.00237 -0.95179 D11 -1.98328 -0.00002 -0.00267 0.00018 -0.00248 -1.98577 D12 1.16340 -0.00005 -0.00182 -0.00122 -0.00304 1.16036 D13 -2.73806 0.00001 0.00391 0.00089 0.00478 -2.73328 D14 -0.12168 -0.00000 0.00213 -0.00014 0.00199 -0.11969 D15 1.45696 0.00004 0.00446 0.00098 0.00543 1.46239 D16 -2.20985 0.00003 0.00268 -0.00005 0.00264 -2.20721 D17 -0.68207 0.00000 0.00388 0.00131 0.00518 -0.67688 D18 1.93431 -0.00001 0.00210 0.00028 0.00239 1.93670 D19 -0.01991 -0.00001 0.00166 -0.00053 0.00113 -0.01878 D20 3.11638 0.00002 0.00078 0.00094 0.00172 3.11809 D21 0.22875 0.00001 -0.00296 0.00080 -0.00216 0.22659 D22 2.67673 0.00005 -0.00015 -0.00066 -0.00081 2.67591 D23 -2.93406 0.00002 -0.00187 0.00109 -0.00077 -2.93483 D24 -0.48608 0.00006 0.00095 -0.00037 0.00057 -0.48551 D25 3.05208 0.00003 0.00088 0.00076 0.00164 3.05372 D26 -0.06903 0.00002 -0.00018 0.00048 0.00030 -0.06873 D27 -0.39825 -0.00005 -0.00576 -0.00146 -0.00722 -0.40548 D28 -2.99123 -0.00001 -0.00243 -0.00049 -0.00292 -2.99415 D29 2.72309 -0.00004 -0.00471 -0.00118 -0.00590 2.71719 D30 0.13012 -0.00000 -0.00138 -0.00021 -0.00160 0.12852 Item Value Threshold Converged? Maximum Force 0.000433 0.002500 YES RMS Force 0.000095 0.001667 YES Maximum Displacement 0.053837 0.010000 NO RMS Displacement 0.011278 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.535869 0.000000 3 C 3.702556 1.551672 0.000000 4 C 2.506786 2.260576 2.165638 0.000000 5 N 2.943036 3.563149 3.476354 1.363107 0.000000 6 N 3.634045 2.390184 1.392043 1.314946 2.341466 7 N 1.452096 1.459067 2.337779 1.375898 2.382148 8 O 4.835826 2.448462 1.213433 3.344971 4.607457 9 H 1.093467 2.750219 4.166421 3.365639 3.936629 10 H 1.093709 3.442486 4.419192 2.768965 2.707775 11 H 1.100500 2.936424 4.026864 2.959374 3.312134 12 H 3.033848 1.094846 2.204331 3.071263 4.338144 13 H 2.731725 1.098551 2.191243 2.962523 4.166428 14 H 3.946512 4.249972 3.815173 1.995453 1.011541 15 H 2.782932 4.000147 4.205096 2.051330 1.010021 6 7 8 9 10 6 N 0.000000 7 N 2.297271 0.000000 8 O 2.336888 3.509358 0.000000 9 H 4.374573 2.081964 5.191001 0.000000 10 H 4.052651 2.106575 5.607448 1.760982 0.000000 11 H 3.978845 2.132105 5.100807 1.781952 1.779872 12 H 3.173272 2.132281 2.794779 2.875564 3.891930 13 H 3.088754 2.127082 2.843425 2.880327 3.780897 14 H 2.479931 3.242305 4.813713 4.925426 3.692957 15 H 3.205407 2.620081 5.379329 3.698623 2.191425 11 12 13 14 15 11 H 0.000000 12 H 3.622687 0.000000 13 H 2.739036 1.782360 0.000000 14 H 4.283298 5.017294 4.896515 0.000000 15 H 3.289310 4.635683 4.618931 1.706602 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916254 -1.333160 0.141002 2 6 0 0.607208 -1.214671 -0.079747 3 6 0 1.522336 0.034448 0.019897 4 6 0 -0.523216 0.742651 -0.044548 5 7 0 -1.586366 1.590034 0.054005 6 7 0 0.717027 1.169546 0.048411 7 7 0 -0.712064 -0.608367 -0.223943 8 8 0 2.734323 -0.010052 0.058951 9 1 0 -1.900043 -2.314048 -0.341976 10 1 0 -2.808849 -0.811034 -0.215170 11 1 0 -2.008707 -1.478129 1.227987 12 1 0 0.873907 -1.843220 -0.935601 13 1 0 0.680900 -1.816868 0.836083 14 1 0 -1.330990 2.566909 -0.006925 15 1 0 -2.451430 1.342702 -0.404946 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7907255 1.8221625 1.2588088 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6067212473 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -396.123164568 A.U. after 9 cycles Convg = 0.9848D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000169857 RMS 0.000034678 Step number 23 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+01 RLast= 6.68D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00393 0.00593 0.00720 0.02756 Eigenvalues --- 0.03070 0.03306 0.03374 0.06116 0.07575 Eigenvalues --- 0.07935 0.07975 0.08798 0.10064 0.15974 Eigenvalues --- 0.15998 0.16076 0.16138 0.16262 0.19678 Eigenvalues --- 0.23241 0.23926 0.25368 0.29852 0.32540 Eigenvalues --- 0.34231 0.34317 0.34525 0.34571 0.34637 Eigenvalues --- 0.44282 0.46251 0.57170 0.61100 0.61798 Eigenvalues --- 0.64803 0.69955 0.76261 0.967411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.23397 0.03518 -1.13432 1.18463 -0.21756 DIIS coeff's: -0.23341 0.16365 -0.03215 Cosine: 0.848 > 0.500 Length: 1.404 GDIIS step was calculated using 8 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00237568 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74406 -0.00004 -0.00015 0.00003 -0.00012 2.74395 R2 2.06635 -0.00000 0.00007 -0.00002 0.00005 2.06641 R3 2.06681 -0.00000 -0.00005 -0.00003 -0.00008 2.06673 R4 2.07964 0.00001 0.00004 0.00001 0.00005 2.07969 R5 2.93224 -0.00009 -0.00014 -0.00011 -0.00026 2.93198 R6 2.75724 -0.00017 -0.00052 -0.00011 -0.00063 2.75661 R7 2.06896 0.00001 0.00005 0.00002 0.00006 2.06902 R8 2.07596 0.00001 0.00003 0.00003 0.00005 2.07602 R9 2.63058 0.00006 0.00018 0.00008 0.00026 2.63084 R10 2.29306 -0.00002 -0.00007 -0.00000 -0.00007 2.29298 R11 2.57590 -0.00010 -0.00027 0.00000 -0.00027 2.57563 R12 2.48489 -0.00007 -0.00013 -0.00003 -0.00017 2.48472 R13 2.60007 0.00010 0.00010 0.00022 0.00033 2.60040 R14 1.91153 -0.00004 -0.00024 0.00009 -0.00015 1.91138 R15 1.90866 -0.00003 -0.00024 0.00010 -0.00015 1.90852 A1 1.90122 0.00001 0.00029 0.00005 0.00034 1.90156 A2 1.93549 0.00000 0.00013 -0.00007 0.00006 1.93555 A3 1.96455 -0.00000 -0.00025 0.00001 -0.00023 1.96431 A4 1.87182 0.00000 0.00015 0.00004 0.00019 1.87201 A5 1.89584 -0.00001 -0.00009 -0.00004 -0.00013 1.89571 A6 1.89229 -0.00001 -0.00022 0.00001 -0.00021 1.89208 A7 1.77735 0.00003 0.00015 0.00008 0.00023 1.77758 A8 1.94840 -0.00001 -0.00026 0.00009 -0.00016 1.94823 A9 1.92644 -0.00003 -0.00009 -0.00009 -0.00019 1.92625 A10 1.96228 -0.00001 0.00011 0.00001 0.00012 1.96241 A11 1.95070 0.00001 0.00025 0.00002 0.00027 1.95097 A12 1.89720 -0.00001 -0.00015 -0.00010 -0.00024 1.89696 A13 1.89289 0.00001 -0.00009 0.00004 -0.00005 1.89284 A14 2.16713 0.00002 0.00020 0.00002 0.00022 2.16735 A15 2.22316 -0.00003 -0.00011 -0.00006 -0.00017 2.22299 A16 2.12787 0.00003 0.00008 0.00003 0.00012 2.12799 A17 2.10923 -0.00001 0.00004 -0.00007 -0.00003 2.10920 A18 2.04592 -0.00002 -0.00012 0.00004 -0.00008 2.04584 A19 1.98132 0.00003 0.00013 0.00030 0.00043 1.98175 A20 2.07479 -0.00002 0.00003 -0.00000 0.00003 2.07482 A21 2.01014 -0.00001 0.00029 -0.00014 0.00016 2.01030 A22 1.85404 -0.00003 0.00004 -0.00009 -0.00005 1.85399 A23 2.11481 -0.00000 -0.00048 -0.00003 -0.00052 2.11429 A24 2.17872 -0.00001 0.00033 -0.00022 0.00011 2.17883 A25 1.84527 0.00001 0.00017 -0.00011 0.00006 1.84533 D1 -0.88838 0.00000 -0.00504 -0.00044 -0.00548 -0.89386 D2 2.88527 -0.00000 -0.00510 0.00029 -0.00481 2.88047 D3 -2.94447 -0.00001 -0.00547 -0.00048 -0.00595 -2.95042 D4 0.82918 -0.00001 -0.00553 0.00025 -0.00528 0.82390 D5 1.21538 -0.00000 -0.00511 -0.00045 -0.00556 1.20982 D6 -1.29416 -0.00000 -0.00517 0.00028 -0.00489 -1.29904 D7 0.08798 -0.00001 -0.00096 0.00023 -0.00072 0.08725 D8 -3.04908 0.00001 -0.00080 0.00059 -0.00021 -3.04929 D9 2.18527 0.00000 -0.00085 0.00033 -0.00053 2.18474 D10 -0.95179 0.00002 -0.00070 0.00069 -0.00001 -0.95180 D11 -1.98577 -0.00003 -0.00128 0.00021 -0.00108 -1.98685 D12 1.16036 -0.00001 -0.00113 0.00057 -0.00056 1.15979 D13 -2.73328 0.00001 0.00088 0.00037 0.00126 -2.73202 D14 -0.11969 0.00001 0.00104 -0.00028 0.00076 -0.11894 D15 1.46239 0.00000 0.00105 0.00021 0.00126 1.46365 D16 -2.20721 -0.00000 0.00120 -0.00044 0.00076 -2.20645 D17 -0.67688 0.00000 0.00097 0.00031 0.00129 -0.67559 D18 1.93670 0.00000 0.00113 -0.00034 0.00079 1.93749 D19 -0.01878 0.00001 0.00048 -0.00006 0.00041 -0.01837 D20 3.11809 -0.00001 0.00032 -0.00044 -0.00012 3.11797 D21 0.22659 0.00002 -0.00026 0.00048 0.00022 0.22680 D22 2.67591 0.00002 0.00052 0.00063 0.00114 2.67705 D23 -2.93483 0.00003 0.00009 0.00062 0.00071 -2.93412 D24 -0.48551 0.00002 0.00086 0.00077 0.00164 -0.48387 D25 3.05372 0.00001 0.00062 -0.00000 0.00062 3.05434 D26 -0.06873 0.00000 0.00028 -0.00014 0.00014 -0.06859 D27 -0.40548 -0.00001 -0.00142 -0.00046 -0.00187 -0.40735 D28 -2.99415 -0.00001 -0.00126 0.00015 -0.00110 -2.99525 D29 2.71719 -0.00001 -0.00108 -0.00032 -0.00140 2.71579 D30 0.12852 -0.00001 -0.00092 0.00029 -0.00063 0.12789 Item Value Threshold Converged? Maximum Force 0.000170 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.010943 0.010000 NO RMS Displacement 0.002376 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.535157 0.000000 3 C 3.701921 1.551536 0.000000 4 C 2.506954 2.260499 2.165639 0.000000 5 N 2.943538 3.562949 3.476300 1.362964 0.000000 6 N 3.633819 2.390133 1.392179 1.314858 2.341340 7 N 1.452035 1.458735 2.337634 1.376071 2.382156 8 O 4.835108 2.448444 1.213395 3.344886 4.607318 9 H 1.093494 2.751755 4.167507 3.365590 3.935635 10 H 1.093667 3.442312 4.418387 2.767543 2.705338 11 H 1.100524 2.933239 4.024635 2.961180 3.316744 12 H 3.033734 1.094880 2.204118 3.071029 4.337598 13 H 2.730716 1.098580 2.191007 2.962963 4.167064 14 H 3.946958 4.250011 3.815560 1.995538 1.011459 15 H 2.783190 3.999515 4.204911 2.051156 1.009944 6 7 8 9 10 6 N 0.000000 7 N 2.297288 0.000000 8 O 2.336881 3.509199 0.000000 9 H 4.374988 2.082179 5.192412 0.000000 10 H 4.051240 2.106530 5.606755 1.761091 0.000000 11 H 3.979048 2.131907 5.097831 1.781910 1.779724 12 H 3.172997 2.132100 2.794684 2.877171 3.893782 13 H 3.089059 2.127003 2.843109 2.882854 3.779652 14 H 2.480262 3.242420 4.814033 4.924363 3.690583 15 H 3.205368 2.619714 5.379111 3.696212 2.189486 11 12 13 14 15 11 H 0.000000 12 H 3.619561 0.000000 13 H 2.734451 1.782255 0.000000 14 H 4.287819 5.016800 4.897469 0.000000 15 H 3.294146 4.634826 4.618878 1.706555 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915540 -1.333665 0.141674 2 6 0 0.607022 -1.214422 -0.080777 3 6 0 1.522163 0.034417 0.020123 4 6 0 -0.523310 0.742841 -0.044430 5 7 0 -1.586443 1.590089 0.053507 6 7 0 0.716835 1.169661 0.048929 7 7 0 -0.712053 -0.608313 -0.224235 8 8 0 2.734113 -0.009954 0.059283 9 1 0 -1.902210 -2.312504 -0.345590 10 1 0 -2.808943 -0.809007 -0.208573 11 1 0 -2.004049 -1.483361 1.228372 12 1 0 0.873893 -1.842093 -0.937265 13 1 0 0.681138 -1.817661 0.834367 14 1 0 -1.331567 2.566996 -0.007658 15 1 0 -2.451554 1.342176 -0.404871 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7899370 1.8225534 1.2589550 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6200217916 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) SCF Done: E(RB+HF-LYP) = -396.123165094 A.U. after 8 cycles Convg = 0.5658D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000064196 RMS 0.000011841 Step number 24 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.08D+00 RLast= 1.39D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00082 0.00367 0.00603 0.00766 0.02689 Eigenvalues --- 0.02817 0.03154 0.03382 0.06154 0.07576 Eigenvalues --- 0.07859 0.07989 0.08555 0.10117 0.15666 Eigenvalues --- 0.15982 0.16070 0.16135 0.16260 0.19661 Eigenvalues --- 0.23368 0.23987 0.25355 0.30614 0.33700 Eigenvalues --- 0.34130 0.34319 0.34514 0.34567 0.34658 Eigenvalues --- 0.37782 0.45759 0.57912 0.60211 0.61082 Eigenvalues --- 0.64137 0.69471 0.73955 0.969271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.489 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24455 -0.12607 -0.38845 0.50200 -0.15519 DIIS coeff's: -0.09628 0.01944 Cosine: 0.608 > 0.500 Length: 1.930 GDIIS step was calculated using 7 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00032781 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74395 0.00000 0.00001 0.00001 0.00001 2.74396 R2 2.06641 -0.00000 -0.00001 0.00001 0.00000 2.06641 R3 2.06673 -0.00000 -0.00000 -0.00001 -0.00002 2.06671 R4 2.07969 0.00000 0.00000 0.00001 0.00001 2.07970 R5 2.93198 -0.00004 -0.00013 -0.00006 -0.00020 2.93178 R6 2.75661 -0.00002 -0.00010 -0.00001 -0.00011 2.75650 R7 2.06902 0.00000 0.00001 0.00001 0.00002 2.06905 R8 2.07602 0.00000 0.00002 0.00001 0.00003 2.07604 R9 2.63084 0.00001 0.00003 0.00003 0.00006 2.63089 R10 2.29298 0.00002 0.00000 0.00001 0.00001 2.29299 R11 2.57563 -0.00001 -0.00013 0.00007 -0.00006 2.57557 R12 2.48472 -0.00000 0.00000 -0.00003 -0.00003 2.48469 R13 2.60040 0.00006 0.00014 0.00006 0.00020 2.60060 R14 1.91138 0.00002 -0.00001 0.00003 0.00002 1.91140 R15 1.90852 0.00002 -0.00001 0.00004 0.00003 1.90855 A1 1.90156 -0.00000 0.00005 -0.00005 -0.00000 1.90156 A2 1.93555 0.00000 0.00001 -0.00001 0.00001 1.93555 A3 1.96431 0.00001 -0.00007 0.00009 0.00002 1.96433 A4 1.87201 -0.00000 0.00004 -0.00003 0.00001 1.87202 A5 1.89571 -0.00000 -0.00000 -0.00001 -0.00001 1.89570 A6 1.89208 -0.00000 -0.00003 0.00001 -0.00002 1.89205 A7 1.77758 0.00002 0.00009 0.00001 0.00010 1.77768 A8 1.94823 -0.00001 -0.00003 -0.00001 -0.00005 1.94819 A9 1.92625 -0.00000 0.00000 -0.00001 -0.00000 1.92624 A10 1.96241 -0.00000 0.00002 0.00001 0.00003 1.96243 A11 1.95097 0.00000 0.00005 0.00002 0.00007 1.95104 A12 1.89696 -0.00000 -0.00011 -0.00002 -0.00013 1.89683 A13 1.89284 0.00001 0.00001 0.00000 0.00001 1.89285 A14 2.16735 -0.00000 0.00003 0.00001 0.00003 2.16738 A15 2.22299 -0.00001 -0.00003 -0.00001 -0.00004 2.22295 A16 2.12799 0.00001 0.00007 0.00001 0.00008 2.12806 A17 2.10920 0.00000 -0.00004 0.00002 -0.00003 2.10918 A18 2.04584 -0.00002 -0.00003 -0.00002 -0.00005 2.04579 A19 1.98175 0.00001 0.00010 -0.00004 0.00006 1.98182 A20 2.07482 -0.00000 -0.00009 -0.00001 -0.00010 2.07472 A21 2.01030 -0.00001 -0.00005 -0.00008 -0.00014 2.01016 A22 1.85399 -0.00000 -0.00001 0.00001 -0.00001 1.85398 A23 2.11429 0.00001 -0.00007 -0.00001 -0.00008 2.11421 A24 2.17883 0.00000 -0.00011 0.00003 -0.00009 2.17874 A25 1.84533 -0.00001 -0.00004 -0.00001 -0.00005 1.84528 D1 -0.89386 -0.00000 -0.00057 -0.00026 -0.00083 -0.89468 D2 2.88047 -0.00000 -0.00009 -0.00028 -0.00037 2.88010 D3 -2.95042 0.00000 -0.00067 -0.00018 -0.00084 -2.95126 D4 0.82390 0.00000 -0.00018 -0.00020 -0.00038 0.82352 D5 1.20982 -0.00000 -0.00059 -0.00025 -0.00083 1.20899 D6 -1.29904 0.00000 -0.00010 -0.00027 -0.00037 -1.29942 D7 0.08725 0.00000 -0.00004 0.00014 0.00010 0.08735 D8 -3.04929 -0.00000 -0.00009 0.00005 -0.00004 -3.04933 D9 2.18474 0.00001 0.00001 0.00015 0.00016 2.18491 D10 -0.95180 0.00000 -0.00003 0.00006 0.00003 -0.95177 D11 -1.98685 -0.00000 -0.00015 0.00012 -0.00003 -1.98688 D12 1.15979 -0.00001 -0.00019 0.00002 -0.00017 1.15962 D13 -2.73202 -0.00000 0.00051 -0.00015 0.00035 -2.73167 D14 -0.11894 -0.00000 0.00008 -0.00012 -0.00004 -0.11897 D15 1.46365 -0.00000 0.00048 -0.00015 0.00034 1.46399 D16 -2.20645 -0.00000 0.00006 -0.00012 -0.00005 -2.20650 D17 -0.67559 0.00001 0.00058 -0.00015 0.00043 -0.67516 D18 1.93749 0.00000 0.00016 -0.00012 0.00004 1.93753 D19 -0.01837 -0.00000 -0.00001 -0.00010 -0.00011 -0.01848 D20 3.11797 0.00000 0.00004 -0.00001 0.00003 3.11800 D21 0.22680 0.00002 0.00024 0.00037 0.00061 0.22741 D22 2.67705 0.00001 0.00017 0.00015 0.00032 2.67737 D23 -2.93412 0.00001 0.00035 0.00028 0.00063 -2.93349 D24 -0.48387 0.00000 0.00028 0.00006 0.00034 -0.48353 D25 3.05434 0.00000 0.00018 -0.00006 0.00012 3.05446 D26 -0.06859 0.00000 0.00008 0.00003 0.00010 -0.06849 D27 -0.40735 0.00000 -0.00064 0.00017 -0.00048 -0.40782 D28 -2.99525 -0.00000 -0.00022 0.00015 -0.00007 -2.99532 D29 2.71579 0.00000 -0.00053 0.00008 -0.00045 2.71534 D30 0.12789 -0.00000 -0.00011 0.00007 -0.00004 0.12785 Item Value Threshold Converged? Maximum Force 0.000064 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.001324 0.010000 YES RMS Displacement 0.000328 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.452 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1005 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5515 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0949 -DE/DX = 0.0 ! ! R8 R(2,13) 1.0986 -DE/DX = 0.0 ! ! R9 R(3,6) 1.3922 -DE/DX = 0.0 ! ! R10 R(3,8) 1.2134 -DE/DX = 0.0 ! ! R11 R(4,5) 1.363 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3149 -DE/DX = 0.0 ! ! R13 R(4,7) 1.3761 -DE/DX = 0.0001 ! ! R14 R(5,14) 1.0115 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0099 -DE/DX = 0.0 ! ! A1 A(7,1,9) 108.9516 -DE/DX = 0.0 ! ! A2 A(7,1,10) 110.8986 -DE/DX = 0.0 ! ! A3 A(7,1,11) 112.5468 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.2581 -DE/DX = 0.0 ! ! A5 A(9,1,11) 108.616 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.408 -DE/DX = 0.0 ! ! A7 A(3,2,7) 101.8478 -DE/DX = 0.0 ! ! A8 A(3,2,12) 111.6256 -DE/DX = 0.0 ! ! A9 A(3,2,13) 110.3659 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.4375 -DE/DX = 0.0 ! ! A11 A(7,2,13) 111.7825 -DE/DX = 0.0 ! ! A12 A(12,2,13) 108.6878 -DE/DX = 0.0 ! ! A13 A(2,3,6) 108.4517 -DE/DX = 0.0 ! ! A14 A(2,3,8) 124.1798 -DE/DX = 0.0 ! ! A15 A(6,3,8) 127.3677 -DE/DX = 0.0 ! ! A16 A(5,4,6) 121.9248 -DE/DX = 0.0 ! ! A17 A(5,4,7) 120.8483 -DE/DX = 0.0 ! ! A18 A(6,4,7) 117.2182 -DE/DX = 0.0 ! ! A19 A(4,5,14) 113.546 -DE/DX = 0.0 ! ! A20 A(4,5,15) 118.8784 -DE/DX = 0.0 ! ! A21 A(14,5,15) 115.1817 -DE/DX = 0.0 ! ! A22 A(3,6,4) 106.2258 -DE/DX = 0.0 ! ! A23 A(1,7,2) 121.14 -DE/DX = 0.0 ! ! A24 A(1,7,4) 124.8376 -DE/DX = 0.0 ! ! A25 A(2,7,4) 105.7298 -DE/DX = 0.0 ! ! D1 D(9,1,7,2) -51.2141 -DE/DX = 0.0 ! ! D2 D(9,1,7,4) 165.0385 -DE/DX = 0.0 ! ! D3 D(10,1,7,2) -169.0464 -DE/DX = 0.0 ! ! D4 D(10,1,7,4) 47.2062 -DE/DX = 0.0 ! ! D5 D(11,1,7,2) 69.3176 -DE/DX = 0.0 ! ! D6 D(11,1,7,4) -74.4297 -DE/DX = 0.0 ! ! D7 D(7,2,3,6) 4.9991 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -174.7117 -DE/DX = 0.0 ! ! D9 D(12,2,3,6) 125.1766 -DE/DX = 0.0 ! ! D10 D(12,2,3,8) -54.5342 -DE/DX = 0.0 ! ! D11 D(13,2,3,6) -113.8379 -DE/DX = 0.0 ! ! D12 D(13,2,3,8) 66.4513 -DE/DX = 0.0 ! ! D13 D(3,2,7,1) -156.5331 -DE/DX = 0.0 ! ! D14 D(3,2,7,4) -6.8145 -DE/DX = 0.0 ! ! D15 D(12,2,7,1) 83.861 -DE/DX = 0.0 ! ! D16 D(12,2,7,4) -126.4203 -DE/DX = 0.0 ! ! D17 D(13,2,7,1) -38.7087 -DE/DX = 0.0 ! ! D18 D(13,2,7,4) 111.0099 -DE/DX = 0.0 ! ! D19 D(2,3,6,4) -1.0524 -DE/DX = 0.0 ! ! D20 D(8,3,6,4) 178.6466 -DE/DX = 0.0 ! ! D21 D(6,4,5,14) 12.9948 -DE/DX = 0.0 ! ! D22 D(6,4,5,15) 153.3838 -DE/DX = 0.0 ! ! D23 D(7,4,5,14) -168.1129 -DE/DX = 0.0 ! ! D24 D(7,4,5,15) -27.7239 -DE/DX = 0.0 ! ! D25 D(5,4,6,3) 175.0006 -DE/DX = 0.0 ! ! D26 D(7,4,6,3) -3.93 -DE/DX = 0.0 ! ! D27 D(5,4,7,1) -23.3394 -DE/DX = 0.0 ! ! D28 D(5,4,7,2) -171.6153 -DE/DX = 0.0 ! ! D29 D(6,4,7,1) 155.6034 -DE/DX = 0.0 ! ! D30 D(6,4,7,2) 7.3275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.535157 0.000000 3 C 3.701921 1.551536 0.000000 4 C 2.506954 2.260499 2.165639 0.000000 5 N 2.943538 3.562949 3.476300 1.362964 0.000000 6 N 3.633819 2.390133 1.392179 1.314858 2.341340 7 N 1.452035 1.458735 2.337634 1.376071 2.382156 8 O 4.835108 2.448444 1.213395 3.344886 4.607318 9 H 1.093494 2.751755 4.167507 3.365590 3.935635 10 H 1.093667 3.442312 4.418387 2.767543 2.705338 11 H 1.100524 2.933239 4.024635 2.961180 3.316744 12 H 3.033734 1.094880 2.204118 3.071029 4.337598 13 H 2.730716 1.098580 2.191007 2.962963 4.167064 14 H 3.946958 4.250011 3.815560 1.995538 1.011459 15 H 2.783190 3.999515 4.204911 2.051156 1.009944 6 7 8 9 10 6 N 0.000000 7 N 2.297288 0.000000 8 O 2.336881 3.509199 0.000000 9 H 4.374988 2.082179 5.192412 0.000000 10 H 4.051240 2.106530 5.606755 1.761091 0.000000 11 H 3.979048 2.131907 5.097831 1.781910 1.779724 12 H 3.172997 2.132100 2.794684 2.877171 3.893782 13 H 3.089059 2.127003 2.843109 2.882854 3.779652 14 H 2.480262 3.242420 4.814033 4.924363 3.690583 15 H 3.205368 2.619714 5.379111 3.696212 2.189486 11 12 13 14 15 11 H 0.000000 12 H 3.619561 0.000000 13 H 2.734451 1.782255 0.000000 14 H 4.287819 5.016800 4.897469 0.000000 15 H 3.294146 4.634826 4.618878 1.706555 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915540 -1.333665 0.141674 2 6 0 0.607022 -1.214422 -0.080777 3 6 0 1.522163 0.034417 0.020123 4 6 0 -0.523310 0.742841 -0.044430 5 7 0 -1.586443 1.590089 0.053507 6 7 0 0.716835 1.169661 0.048929 7 7 0 -0.712053 -0.608313 -0.224235 8 8 0 2.734113 -0.009954 0.059283 9 1 0 -1.902210 -2.312504 -0.345590 10 1 0 -2.808943 -0.809007 -0.208573 11 1 0 -2.004049 -1.483361 1.228372 12 1 0 0.873893 -1.842093 -0.937265 13 1 0 0.681138 -1.817661 0.834367 14 1 0 -1.331567 2.566996 -0.007658 15 1 0 -2.451554 1.342176 -0.404871 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7899370 1.8225534 1.2589550 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10206 -14.37932 -14.37764 -14.29993 -10.30649 Alpha occ. eigenvalues -- -10.26947 -10.24568 -10.22741 -1.03335 -1.00037 Alpha occ. eigenvalues -- -0.92772 -0.88074 -0.74475 -0.70802 -0.61306 Alpha occ. eigenvalues -- -0.58138 -0.52786 -0.51544 -0.49881 -0.47272 Alpha occ. eigenvalues -- -0.44350 -0.43454 -0.41835 -0.39776 -0.39140 Alpha occ. eigenvalues -- -0.35255 -0.28346 -0.27497 -0.23243 -0.22906 Alpha virt. eigenvalues -- -0.00582 0.04522 0.07686 0.09732 0.10075 Alpha virt. eigenvalues -- 0.12838 0.14340 0.15579 0.16680 0.17926 Alpha virt. eigenvalues -- 0.19344 0.24437 0.27717 0.30960 0.35723 Alpha virt. eigenvalues -- 0.36206 0.43929 0.48334 0.50863 0.52945 Alpha virt. eigenvalues -- 0.54355 0.55692 0.60508 0.61490 0.61842 Alpha virt. eigenvalues -- 0.66121 0.67196 0.69191 0.70199 0.72746 Alpha virt. eigenvalues -- 0.74013 0.77120 0.80899 0.81211 0.83229 Alpha virt. eigenvalues -- 0.84590 0.86714 0.87093 0.88202 0.90961 Alpha virt. eigenvalues -- 0.91142 0.92290 0.93154 0.97583 1.03437 Alpha virt. eigenvalues -- 1.05379 1.08339 1.11790 1.13941 1.19428 Alpha virt. eigenvalues -- 1.23053 1.28451 1.35570 1.37889 1.39335 Alpha virt. eigenvalues -- 1.44886 1.49699 1.52042 1.62207 1.72053 Alpha virt. eigenvalues -- 1.74597 1.75767 1.76741 1.78544 1.82333 Alpha virt. eigenvalues -- 1.84683 1.86841 1.91285 1.95427 1.96331 Alpha virt. eigenvalues -- 1.99571 2.02390 2.03899 2.06885 2.12057 Alpha virt. eigenvalues -- 2.18343 2.19139 2.25761 2.26261 2.31111 Alpha virt. eigenvalues -- 2.34793 2.38300 2.43812 2.46868 2.55149 Alpha virt. eigenvalues -- 2.59460 2.60332 2.64848 2.67758 2.69964 Alpha virt. eigenvalues -- 2.74630 2.84292 2.96083 3.01758 3.12324 Alpha virt. eigenvalues -- 3.22955 3.83845 4.01682 4.07502 4.10711 Alpha virt. eigenvalues -- 4.26804 4.29783 4.40172 4.72921 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.314756 2 C -0.223011 3 C 0.526236 4 C 0.701079 5 N -0.779025 6 N -0.528190 7 N -0.449520 8 O -0.489665 9 H 0.177339 10 H 0.154090 11 H 0.167611 12 H 0.182583 13 H 0.176188 14 H 0.360565 15 H 0.338475 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184285 2 C 0.135760 3 C 0.526236 4 C 0.701079 5 N -0.079986 6 N -0.528190 7 N -0.449520 8 O -0.489665 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 921.4020 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0519 Y= -1.5732 Z= -0.7018 Tot= 7.2592 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H7N3O1\MILO\10-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\creatinine_4049\\0,1\C,-0.0578549235 ,2.1368017075,-0.9480283567\C,1.341490794,0.2097391319,-0.0789577696\C ,0.8653429149,-1.196813184,0.3706601695\C,-0.904198704,0.0215319227,0. 0979895068\N,-2.218427052,0.3528888123,-0.0458100024\N,-0.5256250138,- 1.1934652303,0.4286183753\N,0.086072268,0.9513479491,-0.1219594156\O,1 .6108482214,-2.1194860534,0.6260479789\H,0.769311938,2.8198949911,-0.7 361116783\H,-0.984936822,2.6667236339,-0.7117868342\H,-0.0548109493,1. 9044517773,-2.0237410909\H,2.0565933166,0.6394184918,0.6301023055\H,1. 8164401999,0.1545234924,-1.0680245496\H,-2.8532715727,-0.3435870136,0. 3215370752\H,-2.4989337857,1.3115048678,0.1037169406\\Version=IA64L-G0 3RevC.02\State=1-A\HF=-396.1231651\RMSD=5.658e-09\RMSF=2.585e-05\Dipol e=-1.1139301,2.5623002,-0.592081\PG=C01 [X(C4H7N3O1)]\\@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 11 minutes 46.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 06:50:24 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-25000.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26342. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- creatinine_4049 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.0578549235,2.1368017075,-0.9480283567 C,0,1.341490794,0.2097391319,-0.0789577696 C,0,0.8653429149,-1.196813184,0.3706601695 C,0,-0.904198704,0.0215319227,0.0979895068 N,0,-2.218427052,0.3528888123,-0.0458100024 N,0,-0.5256250138,-1.1934652303,0.4286183753 N,0,0.086072268,0.9513479491,-0.1219594156 O,0,1.6108482214,-2.1194860534,0.6260479789 H,0,0.769311938,2.8198949911,-0.7361116783 H,0,-0.984936822,2.6667236339,-0.7117868342 H,0,-0.0548109493,1.9044517773,-2.0237410909 H,0,2.0565933166,0.6394184918,0.6301023055 H,0,1.8164401999,0.1545234924,-1.0680245496 H,0,-2.8532715727,-0.3435870136,0.3215370752 H,0,-2.4989337857,1.3115048678,0.1037169406 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.535157 0.000000 3 C 3.701921 1.551536 0.000000 4 C 2.506954 2.260499 2.165639 0.000000 5 N 2.943538 3.562949 3.476300 1.362964 0.000000 6 N 3.633819 2.390133 1.392179 1.314858 2.341340 7 N 1.452035 1.458735 2.337634 1.376071 2.382156 8 O 4.835108 2.448444 1.213395 3.344886 4.607318 9 H 1.093494 2.751755 4.167507 3.365590 3.935635 10 H 1.093667 3.442312 4.418387 2.767543 2.705338 11 H 1.100524 2.933239 4.024635 2.961180 3.316744 12 H 3.033734 1.094880 2.204118 3.071029 4.337598 13 H 2.730716 1.098580 2.191007 2.962963 4.167064 14 H 3.946958 4.250011 3.815560 1.995538 1.011459 15 H 2.783190 3.999515 4.204911 2.051156 1.009944 6 7 8 9 10 6 N 0.000000 7 N 2.297288 0.000000 8 O 2.336881 3.509199 0.000000 9 H 4.374988 2.082179 5.192412 0.000000 10 H 4.051240 2.106530 5.606755 1.761091 0.000000 11 H 3.979048 2.131907 5.097831 1.781910 1.779724 12 H 3.172997 2.132100 2.794684 2.877171 3.893782 13 H 3.089059 2.127003 2.843109 2.882854 3.779652 14 H 2.480262 3.242420 4.814033 4.924363 3.690583 15 H 3.205368 2.619714 5.379111 3.696212 2.189486 11 12 13 14 15 11 H 0.000000 12 H 3.619561 0.000000 13 H 2.734451 1.782255 0.000000 14 H 4.287819 5.016800 4.897469 0.000000 15 H 3.294146 4.634826 4.618878 1.706555 0.000000 Framework group C1[X(C4H7N3O)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915540 -1.333665 0.141674 2 6 0 0.607022 -1.214422 -0.080777 3 6 0 1.522163 0.034417 0.020123 4 6 0 -0.523310 0.742841 -0.044430 5 7 0 -1.586443 1.590089 0.053507 6 7 0 0.716835 1.169661 0.048929 7 7 0 -0.712053 -0.608313 -0.224235 8 8 0 2.734113 -0.009954 0.059283 9 1 0 -1.902210 -2.312504 -0.345590 10 1 0 -2.808943 -0.809007 -0.208573 11 1 0 -2.004049 -1.483361 1.228372 12 1 0 0.873893 -1.842093 -0.937265 13 1 0 0.681138 -1.817661 0.834367 14 1 0 -1.331567 2.566996 -0.007658 15 1 0 -2.451554 1.342176 -0.404871 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7899370 1.8225534 1.2589550 107 basis functions, 162 primitive gaussians, 107 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6200217916 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) SCF Done: E(RPBE+HF-PBE) = -393.521928351 A.U. after 12 cycles Convg = 0.6213D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 107 NOA= 30 NOB= 30 NVA= 77 NVB= 77 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 C Isotropic = 175.4756 Anisotropy = 44.2014 XX= 190.4565 YX= 19.6743 ZX= -6.3244 XY= 21.4830 YY= 168.2890 ZY= -6.0277 XZ= -7.6048 YZ= -5.9156 ZZ= 167.6812 Eigenvalues: 155.7613 165.7223 204.9432 2 C Isotropic = 155.1416 Anisotropy = 41.6606 XX= 182.3650 YX= -1.1311 ZX= 5.6135 XY= -0.9704 YY= 145.7940 ZY= -0.5726 XZ= 4.1344 YZ= 0.5092 ZZ= 137.2658 Eigenvalues: 136.7444 145.7651 182.9153 3 C Isotropic = 46.5392 Anisotropy = 67.6645 XX= 82.6304 YX= -15.0624 ZX= -1.1935 XY= -8.3818 YY= -34.0434 ZY= -7.0689 XZ= -2.9001 YZ= -6.4933 ZZ= 91.0305 Eigenvalues: -35.5910 83.5597 91.6488 4 C Isotropic = 54.5091 Anisotropy = 102.1278 XX= 33.4003 YX= 35.9105 ZX= -2.8614 XY= 4.4510 YY= 9.1073 ZY= -9.3450 XZ= -1.9488 YZ= -15.2150 ZZ= 121.0195 Eigenvalues: -3.0371 43.9700 122.5943 5 N Isotropic = 213.1998 Anisotropy = 54.6638 XX= 211.2700 YX= -37.3131 ZX= -4.1831 XY= -42.6079 YY= 206.7035 ZY= -8.5785 XZ= 0.5003 YZ= -7.4202 ZZ= 221.6258 Eigenvalues: 168.0223 221.9347 249.6423 6 N Isotropic = 65.5143 Anisotropy = 230.4549 XX= -66.3051 YX= 4.8778 ZX= -13.6318 XY= 36.6385 YY= 45.7963 ZY= -11.1354 XZ= -15.9235 YZ= -16.9991 ZZ= 217.0517 Eigenvalues: -70.5355 47.9275 219.1509 7 N Isotropic = 203.6107 Anisotropy = 86.7641 XX= 154.7727 YX= 0.5248 ZX= 6.8780 XY= 6.8932 YY= 261.2943 ZY= -2.4290 XZ= -3.0585 YZ= -0.5384 ZZ= 194.7649 Eigenvalues: 154.5482 194.8304 261.4534 8 O Isotropic = -116.3111 Anisotropy = 721.5725 XX= -485.8339 YX= 75.1249 ZX= -24.3162 XY= 81.0753 YY= -225.9874 ZY= -29.2371 XZ= -26.7507 YZ= -16.3455 ZZ= 362.8880 Eigenvalues: -507.8959 -205.7746 364.7372 9 H Isotropic = 28.9136 Anisotropy = 11.5358 XX= 28.1147 YX= 4.7097 ZX= 0.8629 XY= 3.3921 YY= 33.7324 ZY= 3.4318 XZ= -0.3658 YZ= 2.9602 ZZ= 24.8936 Eigenvalues: 23.5395 26.5971 36.6041 10 H Isotropic = 29.1372 Anisotropy = 9.6433 XX= 35.2458 YX= -0.4854 ZX= 2.1808 XY= 1.3839 YY= 27.8478 ZY= -1.1278 XZ= 1.5663 YZ= -1.2689 ZZ= 24.3180 Eigenvalues: 23.6312 28.2144 35.5661 11 H Isotropic = 29.2384 Anisotropy = 11.5690 XX= 27.9391 YX= 3.1751 ZX= -3.7723 XY= 2.8185 YY= 26.6474 ZY= -3.6353 XZ= -3.4291 YZ= -3.3902 ZZ= 33.1288 Eigenvalues: 24.1822 26.5820 36.9511 12 H Isotropic = 28.3419 Anisotropy = 9.5762 XX= 28.2709 YX= -3.1104 ZX= -2.1940 XY= -3.2307 YY= 28.4462 ZY= 3.8560 XZ= -1.8709 YZ= 4.5943 ZZ= 28.3087 Eigenvalues: 23.9349 26.3648 34.7261 13 H Isotropic = 28.6769 Anisotropy = 8.6486 XX= 28.5641 YX= -2.3031 ZX= 2.1073 XY= -2.2211 YY= 29.0473 ZY= -3.7318 XZ= 1.4968 YZ= -4.8324 ZZ= 28.4191 Eigenvalues: 24.4244 27.1636 34.4426 14 H Isotropic = 28.2366 Anisotropy = 14.9986 XX= 24.6569 YX= -0.0229 ZX= 0.5649 XY= 0.9749 YY= 38.2182 ZY= 0.4763 XZ= 0.8037 YZ= -0.7452 ZZ= 21.8346 Eigenvalues: 21.6740 24.8001 38.2356 15 H Isotropic = 28.8839 Anisotropy = 12.3332 XX= 35.1555 YX= 0.3325 ZX= 4.3037 XY= -1.3905 YY= 27.9781 ZY= -0.7894 XZ= 5.9290 YZ= 1.1115 ZZ= 23.5182 Eigenvalues: 21.5709 27.9748 37.1060 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.07419 -14.37169 -14.35755 -14.28475 -10.29753 Alpha occ. eigenvalues -- -10.26081 -10.23631 -10.21939 -1.07855 -1.04498 Alpha occ. eigenvalues -- -0.95558 -0.92147 -0.77037 -0.73206 -0.63419 Alpha occ. eigenvalues -- -0.60041 -0.54827 -0.52747 -0.51480 -0.48953 Alpha occ. eigenvalues -- -0.45868 -0.44737 -0.42909 -0.40855 -0.39939 Alpha occ. eigenvalues -- -0.36759 -0.28274 -0.27477 -0.23414 -0.23374 Alpha virt. eigenvalues -- 0.00593 0.08153 0.09746 0.12954 0.13902 Alpha virt. eigenvalues -- 0.16325 0.17547 0.18814 0.19598 0.20650 Alpha virt. eigenvalues -- 0.22373 0.27787 0.31069 0.34124 0.42673 Alpha virt. eigenvalues -- 0.45678 0.50969 0.64757 0.65139 0.69230 Alpha virt. eigenvalues -- 0.71701 0.75270 0.78864 0.80977 0.82680 Alpha virt. eigenvalues -- 0.86118 0.88574 0.89185 0.91565 0.94639 Alpha virt. eigenvalues -- 0.99493 1.00914 1.03599 1.05385 1.09315 Alpha virt. eigenvalues -- 1.10393 1.12851 1.18810 1.22267 1.26654 Alpha virt. eigenvalues -- 1.30590 1.33856 1.40833 1.43964 1.54945 Alpha virt. eigenvalues -- 1.62367 1.63319 1.68736 1.71178 1.73857 Alpha virt. eigenvalues -- 1.80160 1.96091 1.96685 2.00291 2.00523 Alpha virt. eigenvalues -- 2.01815 2.06729 2.17313 2.18761 2.19269 Alpha virt. eigenvalues -- 2.28021 2.32736 2.36277 2.41612 2.49982 Alpha virt. eigenvalues -- 2.53485 2.58581 2.65591 2.66563 2.70266 Alpha virt. eigenvalues -- 2.71373 2.79426 2.90624 2.98752 3.01520 Alpha virt. eigenvalues -- 3.12720 3.52729 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.199601 2 C -0.154871 3 C 0.547594 4 C 0.859614 5 N -0.605722 6 N -0.602194 7 N -0.732889 8 O -0.497239 9 H 0.176975 10 H 0.151714 11 H 0.164100 12 H 0.203763 13 H 0.195536 14 H 0.261367 15 H 0.231853 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.293187 2 C 0.244428 3 C 0.547594 4 C 0.859614 5 N -0.112502 6 N -0.602194 7 N -0.732889 8 O -0.497239 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 921.0033 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9722 Y= -1.7785 Z= -0.6333 Tot= 7.2232 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H7N3O1\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\creatinine_4049\\0,1\ C,0,-0.0578549235,2.1368017075,-0.9480283567\C,0,1.341490794,0.2097391 319,-0.0789577696\C,0,0.8653429149,-1.196813184,0.3706601695\C,0,-0.90 4198704,0.0215319227,0.0979895068\N,0,-2.218427052,0.3528888123,-0.045 8100024\N,0,-0.5256250138,-1.1934652303,0.4286183753\N,0,0.086072268,0 .9513479491,-0.1219594156\O,0,1.6108482214,-2.1194860534,0.6260479789\ H,0,0.769311938,2.8198949911,-0.7361116783\H,0,-0.984936822,2.66672363 39,-0.7117868342\H,0,-0.0548109493,1.9044517773,-2.0237410909\H,0,2.05 65933166,0.6394184918,0.6301023055\H,0,1.8164401999,0.1545234924,-1.06 80245496\H,0,-2.8532715727,-0.3435870136,0.3215370752\H,0,-2.498933785 7,1.3115048678,0.1037169406\\Version=IA64L-G03RevC.02\State=1-A\HF=-39 3.5219284\RMSD=6.213e-09\Dipole=-1.031967,2.5718582,-0.6297861\PG=C01 [X(C4H7N3O1)]\\@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 24.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 06:50:50 2007.