Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15924.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15925. 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 24-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- cytosine_3670 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.7228 -2.8105 0.2412 N -1.7571 0.8556 -0.1236 N -0.504 -0.9831 0.0932 N 1.7607 -0.8746 0.1199 C 0.6603 -1.594 0.1558 C -0.5914 0.3275 -0.0386 C 1.733 0.4155 0.0068 C 0.5349 1.0766 -0.0858 H -2.521 0.333 0.0124 H -1.8507 1.7644 -0.325 H -1.2881 -1.4922 0.1377 H 2.5896 0.9159 -0.0124 H 0.5109 2.066 -0.1815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.2211 estimate D2E/DX2 ! ! R2 R(2,6) 1.2826 estimate D2E/DX2 ! ! R3 R(2,9) 0.9355 estimate D2E/DX2 ! ! R4 R(2,10) 0.9355 estimate D2E/DX2 ! ! R5 R(3,5) 1.3163 estimate D2E/DX2 ! ! R6 R(3,6) 1.3201 estimate D2E/DX2 ! ! R7 R(3,11) 0.9359 estimate D2E/DX2 ! ! R8 R(4,5) 1.3152 estimate D2E/DX2 ! ! R9 R(4,7) 1.2953 estimate D2E/DX2 ! ! R10 R(6,8) 1.3535 estimate D2E/DX2 ! ! R11 R(7,8) 1.3715 estimate D2E/DX2 ! ! R12 R(7,12) 0.9922 estimate D2E/DX2 ! ! R13 R(8,13) 0.9943 estimate D2E/DX2 ! ! A1 A(6,2,9) 120.1665 estimate D2E/DX2 ! ! A2 A(6,2,10) 120.3435 estimate D2E/DX2 ! ! A3 A(9,2,10) 119.4896 estimate D2E/DX2 ! ! A4 A(5,3,6) 121.6051 estimate D2E/DX2 ! ! A5 A(5,3,11) 119.0984 estimate D2E/DX2 ! ! A6 A(6,3,11) 119.2953 estimate D2E/DX2 ! ! A7 A(5,4,7) 121.9564 estimate D2E/DX2 ! ! A8 A(1,5,3) 120.7269 estimate D2E/DX2 ! ! A9 A(1,5,4) 120.2665 estimate D2E/DX2 ! ! A10 A(3,5,4) 119.0061 estimate D2E/DX2 ! ! A11 A(2,6,3) 118.397 estimate D2E/DX2 ! ! A12 A(2,6,8) 121.7439 estimate D2E/DX2 ! ! A13 A(3,6,8) 119.8586 estimate D2E/DX2 ! ! A14 A(4,7,8) 120.3077 estimate D2E/DX2 ! ! A15 A(4,7,12) 119.0454 estimate D2E/DX2 ! ! A16 A(8,7,12) 120.6469 estimate D2E/DX2 ! ! A17 A(6,8,7) 117.2448 estimate D2E/DX2 ! ! A18 A(6,8,13) 122.276 estimate D2E/DX2 ! ! A19 A(7,8,13) 120.4791 estimate D2E/DX2 ! ! D1 D(9,2,6,3) 7.4896 estimate D2E/DX2 ! ! D2 D(9,2,6,8) -172.7604 estimate D2E/DX2 ! ! D3 D(10,2,6,3) -172.2765 estimate D2E/DX2 ! ! D4 D(10,2,6,8) 7.4734 estimate D2E/DX2 ! ! D5 D(6,3,5,1) -177.9946 estimate D2E/DX2 ! ! D6 D(6,3,5,4) 1.7476 estimate D2E/DX2 ! ! D7 D(11,3,5,1) 1.5977 estimate D2E/DX2 ! ! D8 D(11,3,5,4) -178.6601 estimate D2E/DX2 ! ! D9 D(5,3,6,2) 178.4476 estimate D2E/DX2 ! ! D10 D(5,3,6,8) -1.3072 estimate D2E/DX2 ! ! D11 D(11,3,6,2) -1.1439 estimate D2E/DX2 ! ! D12 D(11,3,6,8) 179.1013 estimate D2E/DX2 ! ! D13 D(7,4,5,1) 178.8024 estimate D2E/DX2 ! ! D14 D(7,4,5,3) -0.9411 estimate D2E/DX2 ! ! D15 D(5,4,7,8) -0.2804 estimate D2E/DX2 ! ! D16 D(5,4,7,12) 179.7664 estimate D2E/DX2 ! ! D17 D(2,6,8,7) -179.677 estimate D2E/DX2 ! ! D18 D(2,6,8,13) 0.4431 estimate D2E/DX2 ! ! D19 D(3,6,8,7) 0.0694 estimate D2E/DX2 ! ! D20 D(3,6,8,13) -179.8105 estimate D2E/DX2 ! ! D21 D(4,7,8,6) 0.7092 estimate D2E/DX2 ! ! D22 D(4,7,8,13) -179.4087 estimate D2E/DX2 ! ! D23 D(12,7,8,6) -179.3384 estimate D2E/DX2 ! ! D24 D(12,7,8,13) 0.5438 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 66 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.441089 0.000000 3 N 2.205977 2.235639 0.000000 4 N 2.199922 3.927824 2.267455 0.000000 5 C 1.221094 3.452887 1.316325 1.315183 0.000000 6 C 3.413569 1.282564 1.320107 2.646231 2.301457 7 C 3.388587 3.520155 2.639643 1.295344 2.282756 8 C 3.905353 2.302940 2.313810 2.313456 2.684437 9 H 4.522851 0.935495 2.409759 4.450035 3.722172 10 H 5.279507 0.935543 3.088244 4.494938 4.220799 11 H 2.406729 2.408403 0.935936 3.110776 1.951142 12 H 4.175561 4.348540 3.631489 1.977491 3.170187 13 H 4.899370 2.571429 3.225290 3.209357 3.678545 6 7 8 9 10 6 C 0.000000 7 C 2.326508 0.000000 8 C 1.353488 1.371522 0.000000 9 H 1.930282 4.254804 3.146603 0.000000 10 H 1.931979 3.843505 2.494268 1.616183 0.000000 11 H 1.956471 3.575402 3.157850 2.206150 3.337073 12 H 3.235068 0.992236 2.062281 5.143794 4.531439 13 H 2.063460 2.062313 0.994307 3.497614 2.385102 11 12 13 11 H 0.000000 12 H 4.567060 0.000000 13 H 3.999885 2.381663 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.213996 -1.035304 0.021157 2 7 0 2.222610 -0.836190 0.008741 3 7 0 -0.010904 -0.929730 -0.018527 4 7 0 -1.273805 0.953418 -0.004941 5 6 0 -1.197201 -0.359528 -0.001784 6 6 0 1.099802 -0.216424 -0.004051 7 6 0 -0.216566 1.701859 -0.005983 8 6 0 1.032475 1.135375 0.002011 9 1 0 2.247979 -1.765267 -0.097658 10 1 0 3.021611 -0.364270 0.127612 11 1 0 0.044911 -1.863847 -0.035427 12 1 0 -0.324583 2.688180 -0.011926 13 1 0 1.845677 1.707462 0.010077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1741824 2.1698864 1.4280444 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 370.2662426549 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.854645706 A.U. after 16 cycles Convg = 0.6295D-08 -V/T = 2.0045 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.06743 -14.39085 -14.38500 -14.28662 -10.29588 Alpha occ. eigenvalues -- -10.27469 -10.21631 -10.16824 -1.07493 -1.01348 Alpha occ. eigenvalues -- -0.94758 -0.91142 -0.78876 -0.69860 -0.69132 Alpha occ. eigenvalues -- -0.62552 -0.58254 -0.56695 -0.52165 -0.48644 Alpha occ. eigenvalues -- -0.46614 -0.43490 -0.39695 -0.37669 -0.33107 Alpha occ. eigenvalues -- -0.28714 -0.23862 -0.22484 -0.20655 Alpha virt. eigenvalues -- -0.02019 0.04070 0.04946 0.09172 0.11825 Alpha virt. eigenvalues -- 0.15948 0.17498 0.19610 0.25153 0.26723 Alpha virt. eigenvalues -- 0.32548 0.34245 0.36173 0.37758 0.41697 Alpha virt. eigenvalues -- 0.49342 0.51000 0.53222 0.57432 0.57774 Alpha virt. eigenvalues -- 0.59249 0.59523 0.59971 0.63583 0.65698 Alpha virt. eigenvalues -- 0.67069 0.69497 0.71614 0.72019 0.77212 Alpha virt. eigenvalues -- 0.82614 0.86945 0.87964 0.90252 0.90349 Alpha virt. eigenvalues -- 0.91500 0.93207 0.93341 0.95417 0.98347 Alpha virt. eigenvalues -- 1.04136 1.06486 1.07397 1.13294 1.17248 Alpha virt. eigenvalues -- 1.21016 1.23147 1.28027 1.32241 1.38179 Alpha virt. eigenvalues -- 1.40522 1.43954 1.45796 1.47152 1.49440 Alpha virt. eigenvalues -- 1.52641 1.58942 1.61363 1.69153 1.71781 Alpha virt. eigenvalues -- 1.85336 1.85879 1.86954 1.89500 1.96187 Alpha virt. eigenvalues -- 1.96927 1.98570 2.02763 2.05318 2.16343 Alpha virt. eigenvalues -- 2.16446 2.23241 2.25342 2.30034 2.35609 Alpha virt. eigenvalues -- 2.35907 2.39781 2.44865 2.47664 2.51062 Alpha virt. eigenvalues -- 2.57134 2.65480 2.67004 2.71920 2.72954 Alpha virt. eigenvalues -- 2.80177 2.80683 2.90438 2.94483 3.02576 Alpha virt. eigenvalues -- 3.17005 3.34292 3.63107 3.87259 4.03388 Alpha virt. eigenvalues -- 4.09309 4.15425 4.28847 4.37284 4.57389 Alpha virt. eigenvalues -- 4.64179 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.533200 2 N -0.757354 3 N -0.631999 4 N -0.454507 5 C 0.645176 6 C 0.611187 7 C 0.092384 8 C -0.234022 9 H 0.339361 10 H 0.353938 11 H 0.320064 12 H 0.140873 13 H 0.108099 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.533200 2 N -0.064055 3 N -0.311935 4 N -0.454507 5 C 0.645176 6 C 0.611187 7 C 0.233257 8 C -0.125923 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 792.7829 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.6352 Y= -1.2305 Z= -0.0475 Tot= 8.7226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.103876810 RMS 0.035966860 Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02570 0.02633 0.02677 0.02758 0.02773 Eigenvalues --- 0.02804 0.02864 0.02924 0.03245 0.03245 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22337 0.23478 0.24551 0.25000 0.25000 Eigenvalues --- 0.47846 0.48703 0.49080 0.51865 0.58265 Eigenvalues --- 0.60369 0.60989 0.61085 0.61097 0.62675 Eigenvalues --- 0.67037 0.72278 0.949001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=5.134D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.306D-01. Angle between NR and scaled steps= 13.48 degrees. Angle between quadratic step and forces= 8.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06229826 RMS(Int)= 0.00039471 Iteration 2 RMS(Cart)= 0.00044813 RMS(Int)= 0.00003793 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30753 0.02605 0.00000 0.02036 0.02036 2.32789 R2 2.42370 0.10388 0.00000 0.09861 0.09861 2.52230 R3 1.76783 0.08435 0.00000 0.08958 0.08958 1.85741 R4 1.76792 0.08250 0.00000 0.08763 0.08763 1.85555 R5 2.48749 0.09822 0.00000 0.10495 0.10498 2.59248 R6 2.49464 0.05617 0.00000 0.06029 0.06026 2.55490 R7 1.76866 0.08744 0.00000 0.09297 0.09297 1.86163 R8 2.48533 0.06372 0.00000 0.06767 0.06774 2.55307 R9 2.44785 0.03233 0.00000 0.03086 0.03089 2.47873 R10 2.55772 0.03942 0.00000 0.04355 0.04349 2.60121 R11 2.59180 0.04883 0.00000 0.05539 0.05535 2.64715 R12 1.87505 0.08839 0.00000 0.10760 0.10760 1.98265 R13 1.87897 0.08148 0.00000 0.09965 0.09965 1.97862 A1 2.09730 0.00686 0.00000 0.01399 0.01399 2.11129 A2 2.10039 -0.00065 0.00000 -0.00132 -0.00132 2.09907 A3 2.08549 -0.00622 0.00000 -0.01267 -0.01267 2.07282 A4 2.12241 0.01117 0.00000 0.02574 0.02574 2.14815 A5 2.07866 -0.01182 0.00000 -0.02558 -0.02558 2.05308 A6 2.08210 0.00065 0.00000 -0.00016 -0.00016 2.08193 A7 2.12854 -0.01299 0.00000 -0.02230 -0.02217 2.10637 A8 2.10708 -0.01122 0.00000 -0.02224 -0.02229 2.08480 A9 2.09905 0.02692 0.00000 0.04345 0.04340 2.14245 A10 2.07705 -0.01570 0.00000 -0.02121 -0.02111 2.05594 A11 2.06642 0.00096 0.00000 0.00222 0.00227 2.06869 A12 2.12483 0.01167 0.00000 0.02067 0.02072 2.14555 A13 2.09193 -0.01263 0.00000 -0.02289 -0.02299 2.06894 A14 2.09977 0.02721 0.00000 0.04281 0.04280 2.14256 A15 2.07773 -0.01611 0.00000 -0.02650 -0.02650 2.05124 A16 2.10569 -0.01111 0.00000 -0.01631 -0.01630 2.08938 A17 2.04631 0.00296 0.00000 -0.00213 -0.00224 2.04407 A18 2.13412 -0.00641 0.00000 -0.00899 -0.00894 2.12518 A19 2.10276 0.00345 0.00000 0.01112 0.01117 2.11393 D1 0.13072 -0.00105 0.00000 -0.00288 -0.00288 0.12784 D2 -3.01524 -0.00094 0.00000 -0.00261 -0.00261 -3.01785 D3 -3.00679 -0.00161 0.00000 -0.00442 -0.00442 -3.01121 D4 0.13044 -0.00150 0.00000 -0.00414 -0.00414 0.12629 D5 -3.10659 -0.00044 0.00000 -0.00120 -0.00119 -3.10778 D6 0.03050 -0.00034 0.00000 -0.00083 -0.00082 0.02968 D7 0.02789 -0.00052 0.00000 -0.00149 -0.00148 0.02640 D8 -3.11821 -0.00041 0.00000 -0.00112 -0.00112 -3.11933 D9 3.11450 0.00048 0.00000 0.00124 0.00123 3.11573 D10 -0.02281 0.00032 0.00000 0.00086 0.00086 -0.02196 D11 -0.01996 0.00060 0.00000 0.00164 0.00163 -0.01833 D12 3.12591 0.00044 0.00000 0.00125 0.00126 3.12717 D13 3.12069 0.00010 0.00000 0.00029 0.00029 3.12098 D14 -0.01642 0.00010 0.00000 0.00009 0.00010 -0.01633 D15 -0.00489 0.00055 0.00000 0.00138 0.00138 -0.00352 D16 3.13752 0.00006 0.00000 -0.00007 -0.00008 3.13744 D17 -3.13595 -0.00004 0.00000 -0.00018 -0.00018 -3.13614 D18 0.00773 0.00014 0.00000 0.00029 0.00028 0.00801 D19 0.00121 0.00010 0.00000 0.00017 0.00015 0.00136 D20 -3.13829 0.00028 0.00000 0.00063 0.00062 -3.13767 D21 0.01238 -0.00031 0.00000 -0.00109 -0.00110 0.01127 D22 -3.13127 -0.00050 0.00000 -0.00157 -0.00159 -3.13286 D23 -3.13004 0.00019 0.00000 0.00038 0.00038 -3.12967 D24 0.00949 -0.00000 0.00000 -0.00010 -0.00011 0.00938 Item Value Threshold Converged? Maximum Force 0.103877 0.002500 NO RMS Force 0.035967 0.001667 NO Maximum Displacement 0.197391 0.010000 NO RMS Displacement 0.062246 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.557875 0.000000 3 N 2.249745 2.309348 0.000000 4 N 2.267952 4.074019 2.331517 0.000000 5 C 1.231869 3.590210 1.371879 1.351028 0.000000 6 C 3.498120 1.334746 1.351997 2.740762 2.394713 7 C 3.449921 3.621345 2.661627 1.311689 2.313995 8 C 3.990193 2.381995 2.345425 2.381459 2.759227 9 H 4.650603 0.982901 2.513276 4.628865 3.883308 10 H 5.441550 0.981914 3.202378 4.674194 4.397951 11 H 2.442781 2.491209 0.985134 3.212704 2.026372 12 H 4.287441 4.492739 3.710556 2.023207 3.249310 13 H 5.036983 2.663261 3.307780 3.321033 3.805801 6 7 8 9 10 6 C 0.000000 7 C 2.369560 0.000000 8 C 1.376501 1.400814 0.000000 9 H 2.024295 4.392440 3.267962 0.000000 10 H 2.016660 3.976560 2.599235 1.690881 0.000000 11 H 2.025200 3.646263 3.238238 2.293856 3.466181 12 H 3.325322 1.049176 2.126022 5.329794 4.696046 13 H 2.123313 2.138835 1.047039 3.637000 2.478093 11 12 13 11 H 0.000000 12 H 4.694922 0.000000 13 H 4.127369 2.462031 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.240422 -1.103395 0.020698 2 7 0 2.309815 -0.839929 0.008219 3 7 0 0.002445 -0.931875 -0.017828 4 7 0 -1.336783 0.976600 -0.005054 5 6 0 -1.249707 -0.371614 -0.001269 6 6 0 1.138811 -0.199499 -0.003912 7 6 0 -0.254254 1.717316 -0.005570 8 6 0 1.036539 1.173185 0.001838 9 1 0 2.353694 -1.815836 -0.100285 10 1 0 3.146209 -0.339835 0.128666 11 1 0 0.062928 -1.915010 -0.034457 12 1 0 -0.379459 2.758971 -0.012443 13 1 0 1.883331 1.788963 0.009056 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9824188 2.0464512 1.3520970 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 360.3448405252 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.906742454 A.U. after 14 cycles Convg = 0.6985D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039764579 RMS 0.012103197 Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.49D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02569 0.02630 0.02675 0.02758 0.02772 Eigenvalues --- 0.02804 0.02866 0.02927 0.03245 0.03245 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.22277 0.23603 0.24515 0.24968 0.25065 Eigenvalues --- 0.47692 0.48861 0.49968 0.52209 0.58042 Eigenvalues --- 0.59202 0.61010 0.61090 0.61833 0.63964 Eigenvalues --- 0.67561 0.72638 0.966981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.50034 -0.50034 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03574239 RMS(Int)= 0.00065293 Iteration 2 RMS(Cart)= 0.00068928 RMS(Int)= 0.00012869 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00012869 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.32789 -0.00611 0.01019 -0.02314 -0.01295 2.31494 R2 2.52230 0.02966 0.04934 -0.00909 0.04025 2.56255 R3 1.85741 0.02495 0.04482 -0.00667 0.03816 1.89557 R4 1.85555 0.02472 0.04385 -0.00574 0.03810 1.89365 R5 2.59248 0.03976 0.05253 0.01915 0.07162 2.66410 R6 2.55490 0.01402 0.03015 -0.01022 0.01978 2.57468 R7 1.86163 0.02713 0.04652 -0.00380 0.04271 1.90435 R8 2.55307 0.02257 0.03389 0.00467 0.03867 2.59174 R9 2.47873 0.00719 0.01545 -0.00784 0.00777 2.48650 R10 2.60121 0.00924 0.02176 -0.01105 0.01060 2.61181 R11 2.64715 0.01363 0.02770 -0.00849 0.01927 2.66643 R12 1.98265 0.03114 0.05384 0.00646 0.06030 2.04295 R13 1.97862 0.02844 0.04986 0.00516 0.05502 2.03363 A1 2.11129 0.00372 0.00700 0.01357 0.02055 2.13184 A2 2.09907 -0.00090 -0.00066 -0.00647 -0.00716 2.09192 A3 2.07282 -0.00281 -0.00634 -0.00708 -0.01344 2.05937 A4 2.14815 0.00561 0.01288 0.01643 0.02906 2.17721 A5 2.05308 -0.00783 -0.01280 -0.03600 -0.04868 2.00440 A6 2.08193 0.00222 -0.00008 0.01955 0.01959 2.10153 A7 2.10637 -0.00910 -0.01109 -0.02893 -0.03967 2.06670 A8 2.08480 -0.00624 -0.01115 -0.01709 -0.02826 2.05654 A9 2.14245 0.01319 0.02171 0.02401 0.04570 2.18815 A10 2.05594 -0.00696 -0.01056 -0.00690 -0.01744 2.03849 A11 2.06869 -0.00173 0.00114 -0.01151 -0.01022 2.05847 A12 2.14555 0.00669 0.01037 0.01785 0.02837 2.17392 A13 2.06894 -0.00496 -0.01150 -0.00633 -0.01813 2.05080 A14 2.14256 0.01567 0.02141 0.04057 0.06214 2.20470 A15 2.05124 -0.00895 -0.01326 -0.02303 -0.03639 2.01485 A16 2.08938 -0.00671 -0.00816 -0.01755 -0.02582 2.06357 A17 2.04407 -0.00026 -0.00112 -0.01454 -0.01576 2.02831 A18 2.12518 -0.00252 -0.00447 -0.00230 -0.00672 2.11846 A19 2.11393 0.00278 0.00559 0.01683 0.02246 2.13639 D1 0.12784 -0.00085 -0.00144 -0.02351 -0.02492 0.10291 D2 -3.01785 -0.00076 -0.00131 -0.02044 -0.02178 -3.03962 D3 -3.01121 -0.00133 -0.00221 -0.03701 -0.03919 -3.05040 D4 0.12629 -0.00124 -0.00207 -0.03395 -0.03605 0.09025 D5 -3.10778 -0.00046 -0.00059 -0.01713 -0.01752 -3.12530 D6 0.02968 -0.00029 -0.00041 -0.01025 -0.01061 0.01907 D7 0.02640 -0.00053 -0.00074 -0.01994 -0.02055 0.00585 D8 -3.11933 -0.00036 -0.00056 -0.01307 -0.01364 -3.13296 D9 3.11573 0.00041 0.00062 0.01312 0.01356 3.12929 D10 -0.02196 0.00030 0.00043 0.01014 0.01053 -0.01143 D11 -0.01833 0.00052 0.00082 0.01621 0.01702 -0.00132 D12 3.12717 0.00040 0.00063 0.01322 0.01398 3.14115 D13 3.12098 0.00016 0.00015 0.00611 0.00656 3.12755 D14 -0.01633 0.00004 0.00005 -0.00090 -0.00074 -0.01706 D15 -0.00352 0.00043 0.00069 0.01235 0.01306 0.00955 D16 3.13744 0.00006 -0.00004 0.00111 0.00098 3.13841 D17 -3.13614 -0.00004 -0.00009 -0.00210 -0.00230 -3.13844 D18 0.00801 0.00006 0.00014 0.00085 0.00087 0.00888 D19 0.00136 0.00005 0.00008 0.00095 0.00085 0.00221 D20 -3.13767 0.00016 0.00031 0.00391 0.00402 -3.13365 D21 0.01127 -0.00031 -0.00055 -0.01213 -0.01289 -0.00161 D22 -3.13286 -0.00043 -0.00080 -0.01510 -0.01614 3.13419 D23 -3.12967 0.00006 0.00019 -0.00066 -0.00049 -3.13016 D24 0.00938 -0.00005 -0.00005 -0.00362 -0.00375 0.00564 Item Value Threshold Converged? Maximum Force 0.039765 0.002500 NO RMS Force 0.012103 0.001667 NO Maximum Displacement 0.095445 0.010000 NO RMS Displacement 0.035585 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.584553 0.000000 3 N 2.258474 2.329501 0.000000 4 N 2.307983 4.159639 2.368930 0.000000 5 C 1.225016 3.660568 1.409781 1.371489 0.000000 6 C 3.529855 1.356043 1.362462 2.806633 2.456252 7 C 3.460530 3.657234 2.635178 1.315802 2.308610 8 C 4.026016 2.423891 2.346420 2.433438 2.805013 9 H 4.676941 1.003092 2.554991 4.728335 3.964285 10 H 5.494929 1.002078 3.241007 4.779690 4.490085 11 H 2.411021 2.529411 1.007737 3.253255 2.048611 12 H 4.329777 4.552021 3.716144 2.030341 3.268336 13 H 5.102083 2.718867 3.337420 3.395971 3.880425 6 7 8 9 10 6 C 0.000000 7 C 2.371511 0.000000 8 C 1.382113 1.411012 0.000000 9 H 2.071842 4.442327 3.330044 0.000000 10 H 2.048424 4.036221 2.654099 1.718706 0.000000 11 H 2.064404 3.641000 3.270043 2.342051 3.526033 12 H 3.349987 1.081083 2.145450 5.406713 4.772669 13 H 2.148783 2.185545 1.076152 3.714405 2.534515 11 12 13 11 H 0.000000 12 H 4.721563 0.000000 13 H 4.188993 2.499561 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.228069 -1.155654 0.010998 2 7 0 2.345849 -0.843650 0.003749 3 7 0 0.017471 -0.915023 -0.007755 4 7 0 -1.386215 0.993246 -0.006257 5 6 0 -1.284523 -0.374449 0.000865 6 6 0 1.163932 -0.178894 -0.001123 7 6 0 -0.278563 1.703465 -0.000724 8 6 0 1.038621 1.197524 0.001235 9 1 0 2.397320 -1.841515 -0.084628 10 1 0 3.204539 -0.333995 0.087800 11 1 0 0.057837 -1.921949 -0.010090 12 1 0 -0.414464 2.775933 -0.009861 13 1 0 1.902783 1.838869 -0.000881 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9077817 1.9981504 1.3222463 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 356.4309994317 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.916367202 A.U. after 13 cycles Convg = 0.6679D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013618319 RMS 0.002835489 Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 2.10D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02566 0.02628 0.02675 0.02752 0.02769 Eigenvalues --- 0.02805 0.02866 0.02931 0.03211 0.03246 Eigenvalues --- 0.15735 0.15999 0.16000 0.16005 0.16088 Eigenvalues --- 0.22285 0.23433 0.24521 0.24931 0.25017 Eigenvalues --- 0.43192 0.48822 0.49326 0.52341 0.53432 Eigenvalues --- 0.58791 0.61016 0.61089 0.61663 0.64608 Eigenvalues --- 0.67387 0.72605 0.975741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.19279 -0.15928 -0.03350 Cosine: 0.990 > 0.840 Length: 0.956 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01290373 RMS(Int)= 0.00014549 Iteration 2 RMS(Cart)= 0.00014490 RMS(Int)= 0.00003049 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31494 -0.00490 -0.00181 -0.00596 -0.00777 2.30717 R2 2.56255 0.00462 0.01106 -0.00236 0.00870 2.57125 R3 1.89557 0.00426 0.01036 -0.00150 0.00886 1.90443 R4 1.89365 0.00474 0.01028 -0.00042 0.00986 1.90351 R5 2.66410 0.01362 0.01733 0.01276 0.03007 2.69417 R6 2.57468 0.00003 0.00583 -0.00555 0.00024 2.57492 R7 1.90435 0.00511 0.01135 -0.00050 0.01085 1.91520 R8 2.59174 0.00543 0.00972 0.00258 0.01233 2.60407 R9 2.48650 0.00140 0.00253 -0.00060 0.00198 2.48848 R10 2.61181 0.00353 0.00350 0.00279 0.00627 2.61808 R11 2.66643 0.00069 0.00557 -0.00568 -0.00009 2.66634 R12 2.04295 0.00708 0.01523 0.00286 0.01809 2.06104 R13 2.03363 0.00475 0.01394 -0.00159 0.01235 2.04598 A1 2.13184 0.00020 0.00443 -0.00320 0.00120 2.13304 A2 2.09192 0.00033 -0.00142 0.00337 0.00191 2.09383 A3 2.05937 -0.00053 -0.00302 -0.00030 -0.00335 2.05602 A4 2.17721 0.00041 0.00646 -0.00097 0.00542 2.18263 A5 2.00440 -0.00187 -0.01024 -0.00622 -0.01642 1.98798 A6 2.10153 0.00146 0.00377 0.00717 0.01097 2.11250 A7 2.06670 -0.00072 -0.00839 0.00400 -0.00430 2.06240 A8 2.05654 -0.00004 -0.00619 0.00357 -0.00265 2.05389 A9 2.18815 0.00250 0.01026 0.00001 0.01025 2.19840 A10 2.03849 -0.00246 -0.00407 -0.00354 -0.00763 2.03086 A11 2.05847 0.00045 -0.00190 0.00331 0.00145 2.05992 A12 2.17392 0.00063 0.00616 -0.00198 0.00423 2.17814 A13 2.05080 -0.00108 -0.00427 -0.00133 -0.00568 2.04512 A14 2.20470 0.00219 0.01341 -0.00402 0.00941 2.21411 A15 2.01485 -0.00061 -0.00790 0.00716 -0.00078 2.01407 A16 2.06357 -0.00158 -0.00552 -0.00299 -0.00856 2.05501 A17 2.02831 0.00166 -0.00311 0.00605 0.00291 2.03123 A18 2.11846 -0.00048 -0.00159 0.00287 0.00129 2.11975 A19 2.13639 -0.00118 0.00471 -0.00892 -0.00420 2.13219 D1 0.10291 -0.00050 -0.00490 -0.01344 -0.01834 0.08458 D2 -3.03962 -0.00051 -0.00429 -0.01452 -0.01880 -3.05843 D3 -3.05040 -0.00091 -0.00770 -0.02598 -0.03369 -3.08409 D4 0.09025 -0.00093 -0.00709 -0.02706 -0.03415 0.05609 D5 -3.12530 -0.00002 -0.00342 0.00175 -0.00169 -3.12700 D6 0.01907 -0.00030 -0.00207 -0.01073 -0.01281 0.00626 D7 0.00585 -0.00009 -0.00401 -0.00078 -0.00479 0.00106 D8 -3.13296 -0.00037 -0.00267 -0.01327 -0.01591 3.13431 D9 3.12929 0.00016 0.00266 0.00475 0.00738 3.13667 D10 -0.01143 0.00018 0.00206 0.00576 0.00780 -0.00363 D11 -0.00132 0.00025 0.00334 0.00749 0.01084 0.00952 D12 3.14115 0.00027 0.00274 0.00850 0.01126 -3.13077 D13 3.12755 -0.00001 0.00127 -0.00194 -0.00068 3.12686 D14 -0.01706 0.00029 -0.00014 0.01160 0.01145 -0.00561 D15 0.00955 -0.00014 0.00256 -0.00896 -0.00645 0.00310 D16 3.13841 0.00011 0.00019 0.00491 0.00508 -3.13969 D17 -3.13844 -0.00003 -0.00045 -0.00078 -0.00124 -3.13968 D18 0.00888 -0.00002 0.00018 -0.00151 -0.00135 0.00753 D19 0.00221 -0.00004 0.00017 -0.00185 -0.00170 0.00051 D20 -3.13365 -0.00004 0.00080 -0.00258 -0.00181 -3.13546 D21 -0.00161 0.00004 -0.00252 0.00382 0.00126 -0.00035 D22 3.13419 0.00004 -0.00316 0.00460 0.00140 3.13559 D23 -3.13016 -0.00022 -0.00008 -0.01047 -0.01056 -3.14072 D24 0.00564 -0.00022 -0.00073 -0.00969 -0.01042 -0.00479 Item Value Threshold Converged? Maximum Force 0.013618 0.002500 NO RMS Force 0.002835 0.001667 NO Maximum Displacement 0.047910 0.010000 NO RMS Displacement 0.012916 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.598206 0.000000 3 N 2.267229 2.334572 0.000000 4 N 2.316328 4.180385 2.382466 0.000000 5 C 1.220903 3.683060 1.425692 1.378015 0.000000 6 C 3.539483 1.360649 1.362588 2.822707 2.474030 7 C 3.463836 3.667239 2.635225 1.316847 2.312178 8 C 4.031120 2.433593 2.345313 2.440079 2.815006 9 H 4.691831 1.007780 2.563565 4.753050 3.988881 10 H 5.515154 1.007295 3.251785 4.804746 4.518428 11 H 2.408444 2.546286 1.013479 3.265692 2.056854 12 H 4.345092 4.565453 3.725872 2.038527 3.281773 13 H 5.113647 2.733765 3.343703 3.405084 3.896656 6 7 8 9 10 6 C 0.000000 7 C 2.376424 0.000000 8 C 1.385428 1.410964 0.000000 9 H 2.080612 4.456244 3.344073 0.000000 10 H 2.057970 4.050926 2.668238 1.725453 0.000000 11 H 2.075527 3.645896 3.279232 2.359989 3.549213 12 H 3.360183 1.090654 2.147805 5.425919 4.787278 13 H 2.158010 2.188506 1.082689 3.734777 2.550628 11 12 13 11 H 0.000000 12 H 4.736214 0.000000 13 H 4.207360 2.495542 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.228250 -1.165499 -0.008483 2 7 0 -2.358428 -0.840140 -0.003546 3 7 0 -0.025074 -0.915125 0.004474 4 7 0 1.396897 0.996457 0.004738 5 6 0 1.295495 -0.377821 0.003072 6 6 0 -1.170364 -0.176924 0.000308 7 6 0 0.284892 1.701804 0.000948 8 6 0 -1.034517 1.201827 -0.001282 9 1 0 -2.413648 -1.843815 0.068622 10 1 0 -3.222225 -0.324719 -0.056826 11 1 0 -0.056269 -1.928092 -0.003568 12 1 0 0.417611 2.784353 0.000600 13 1 0 -1.898273 1.854616 0.001102 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8904254 1.9833372 1.3137111 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.3626039377 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917076581 A.U. after 16 cycles Convg = 0.5616D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005201639 RMS 0.000860137 Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 8.43D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02561 0.02629 0.02660 0.02686 0.02765 Eigenvalues --- 0.02816 0.02883 0.02935 0.02997 0.03248 Eigenvalues --- 0.15601 0.16000 0.16003 0.16014 0.16097 Eigenvalues --- 0.22295 0.23373 0.24425 0.24656 0.25134 Eigenvalues --- 0.38376 0.48820 0.49618 0.52010 0.52408 Eigenvalues --- 0.58769 0.61016 0.61093 0.61588 0.66266 Eigenvalues --- 0.68037 0.75264 0.970251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.34820 -0.28803 -0.09571 0.03554 Cosine: 0.991 > 0.710 Length: 1.121 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00979516 RMS(Int)= 0.00012729 Iteration 2 RMS(Cart)= 0.00012108 RMS(Int)= 0.00002447 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30717 -0.00218 -0.00421 -0.00037 -0.00457 2.30260 R2 2.57125 -0.00061 0.00195 -0.00079 0.00116 2.57241 R3 1.90443 -0.00012 0.00220 -0.00025 0.00195 1.90638 R4 1.90351 -0.00007 0.00261 -0.00040 0.00221 1.90572 R5 2.69417 0.00520 0.01105 0.00677 0.01782 2.71198 R6 2.57492 -0.00192 -0.00087 -0.00266 -0.00353 2.57138 R7 1.91520 0.00011 0.00304 -0.00018 0.00287 1.91807 R8 2.60407 -0.00022 0.00421 -0.00162 0.00260 2.60667 R9 2.48848 0.00001 0.00006 0.00031 0.00038 2.48886 R10 2.61808 0.00052 0.00127 0.00093 0.00219 2.62027 R11 2.66634 -0.00068 -0.00084 -0.00112 -0.00196 2.66438 R12 2.06104 0.00062 0.00610 -0.00034 0.00576 2.06679 R13 2.04598 0.00005 0.00407 -0.00089 0.00317 2.04916 A1 2.13304 -0.00013 0.00116 -0.00188 -0.00079 2.13225 A2 2.09383 0.00009 0.00028 0.00057 0.00079 2.09462 A3 2.05602 0.00003 -0.00153 0.00105 -0.00054 2.05548 A4 2.18263 -0.00035 0.00272 -0.00205 0.00067 2.18330 A5 1.98798 -0.00008 -0.00774 0.00248 -0.00526 1.98272 A6 2.11250 0.00043 0.00500 -0.00043 0.00457 2.11707 A7 2.06240 -0.00014 -0.00310 0.00116 -0.00190 2.06049 A8 2.05389 -0.00031 -0.00183 -0.00142 -0.00333 2.05056 A9 2.19840 0.00089 0.00478 0.00157 0.00627 2.20466 A10 2.03086 -0.00057 -0.00296 0.00004 -0.00297 2.02790 A11 2.05992 0.00042 -0.00019 0.00258 0.00240 2.06232 A12 2.17814 -0.00038 0.00244 -0.00319 -0.00074 2.17740 A13 2.04512 -0.00004 -0.00225 0.00061 -0.00166 2.04346 A14 2.21411 0.00052 0.00549 -0.00145 0.00405 2.21816 A15 2.01407 -0.00023 -0.00152 0.00037 -0.00116 2.01290 A16 2.05501 -0.00029 -0.00395 0.00107 -0.00290 2.05211 A17 2.03123 0.00058 0.00015 0.00165 0.00178 2.03301 A18 2.11975 -0.00016 0.00036 0.00009 0.00046 2.12021 A19 2.13219 -0.00042 -0.00051 -0.00175 -0.00225 2.12994 D1 0.08458 -0.00029 -0.00778 -0.00751 -0.01528 0.06929 D2 -3.05843 -0.00030 -0.00776 -0.00781 -0.01558 -3.07400 D3 -3.08409 -0.00066 -0.01393 -0.01928 -0.03321 -3.11730 D4 0.05609 -0.00067 -0.01391 -0.01958 -0.03350 0.02259 D5 -3.12700 -0.00038 -0.00160 -0.01677 -0.01835 3.13784 D6 0.00626 0.00008 -0.00507 0.00639 0.00131 0.00757 D7 0.00106 -0.00040 -0.00285 -0.01705 -0.01986 -0.01881 D8 3.13431 0.00006 -0.00632 0.00612 -0.00020 3.13412 D9 3.13667 -0.00000 0.00334 -0.00206 0.00128 3.13795 D10 -0.00363 0.00000 0.00332 -0.00177 0.00155 -0.00208 D11 0.00952 0.00002 0.00474 -0.00178 0.00297 0.01249 D12 -3.13077 0.00003 0.00472 -0.00150 0.00324 -3.12753 D13 3.12686 0.00036 0.00015 0.01687 0.01707 -3.13925 D14 -0.00561 -0.00013 0.00394 -0.00845 -0.00453 -0.01013 D15 0.00310 0.00013 -0.00151 0.00694 0.00543 0.00852 D16 -3.13969 0.00000 0.00183 -0.00124 0.00058 -3.13911 D17 -3.13968 -0.00001 -0.00056 -0.00028 -0.00084 -3.14052 D18 0.00753 0.00002 -0.00043 0.00137 0.00094 0.00847 D19 0.00051 -0.00002 -0.00055 -0.00058 -0.00113 -0.00061 D20 -3.13546 0.00002 -0.00041 0.00107 0.00065 -3.13481 D21 -0.00035 -0.00005 -0.00030 -0.00213 -0.00244 -0.00279 D22 3.13559 -0.00008 -0.00043 -0.00378 -0.00422 3.13137 D23 -3.14072 0.00008 -0.00372 0.00623 0.00250 -3.13822 D24 -0.00479 0.00005 -0.00385 0.00457 0.00072 -0.00406 Item Value Threshold Converged? Maximum Force 0.005202 0.002500 NO RMS Force 0.000860 0.001667 YES Maximum Displacement 0.049806 0.010000 NO RMS Displacement 0.009782 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.602959 0.000000 3 N 2.271241 2.335172 0.000000 4 N 2.319120 4.187503 2.389491 0.000000 5 C 1.218482 3.692771 1.435120 1.379390 0.000000 6 C 3.541513 1.361261 1.360718 2.828966 2.481233 7 C 3.463848 3.668489 2.635284 1.317046 2.312217 8 C 4.030908 2.434693 2.343527 2.441782 2.817703 9 H 4.697254 1.008813 2.564953 4.761750 3.999783 10 H 5.521163 1.008466 3.253578 4.811551 4.528661 11 H 2.408711 2.552311 1.014997 3.271622 2.063051 12 H 4.349193 4.567066 3.728982 2.040434 3.284656 13 H 5.115058 2.735738 3.343736 3.406654 3.900863 6 7 8 9 10 6 C 0.000000 7 C 2.377834 0.000000 8 C 1.386587 1.409928 0.000000 9 H 2.081593 4.458855 3.346348 0.000000 10 H 2.059939 4.051949 2.669535 1.727060 0.000000 11 H 2.077686 3.647077 3.280895 2.366047 3.557050 12 H 3.363104 1.093700 2.147514 5.429544 4.787176 13 H 2.160735 2.187641 1.084369 3.738360 2.551403 11 12 13 11 H 0.000000 12 H 4.740499 0.000000 13 H 4.211565 2.491968 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.227764 -1.168865 0.000480 2 7 0 -2.363191 -0.836664 -0.002583 3 7 0 -0.029372 -0.916137 -0.001079 4 7 0 1.401053 0.997898 0.003430 5 6 0 1.300964 -0.377838 -0.003640 6 6 0 -1.172166 -0.177506 -0.000779 7 6 0 0.286827 1.700108 0.000067 8 6 0 -1.032180 1.201997 -0.000579 9 1 0 -2.420662 -1.842190 0.055010 10 1 0 -3.227244 -0.317075 -0.023629 11 1 0 -0.057261 -1.930676 -0.013436 12 1 0 0.418001 2.785908 0.003506 13 1 0 -1.895049 1.858709 0.005932 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8884271 1.9781381 1.3111617 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.0666501244 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917180250 A.U. after 12 cycles Convg = 0.5275D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001940007 RMS 0.000577916 Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 6.65D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01869 0.02570 0.02637 0.02688 0.02765 Eigenvalues --- 0.02797 0.02869 0.02923 0.03248 0.03836 Eigenvalues --- 0.15752 0.16000 0.16003 0.16039 0.16096 Eigenvalues --- 0.22417 0.23302 0.24061 0.24619 0.25220 Eigenvalues --- 0.36645 0.48825 0.49567 0.51280 0.52472 Eigenvalues --- 0.58677 0.61020 0.61094 0.61446 0.66794 Eigenvalues --- 0.67292 0.72942 0.951081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.80545 0.63146 -0.45809 -0.01268 0.03386 Cosine: 0.920 > 0.500 Length: 0.870 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00577969 RMS(Int)= 0.00006108 Iteration 2 RMS(Cart)= 0.00005807 RMS(Int)= 0.00002359 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002359 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30260 -0.00002 -0.00292 0.00113 -0.00179 2.30081 R2 2.57241 -0.00137 -0.00061 -0.00025 -0.00087 2.57154 R3 1.90638 -0.00104 -0.00035 -0.00000 -0.00035 1.90603 R4 1.90572 -0.00113 0.00010 -0.00046 -0.00036 1.90536 R5 2.71198 0.00114 0.00460 0.00410 0.00870 2.72068 R6 2.57138 -0.00130 -0.00167 -0.00123 -0.00289 2.56849 R7 1.91807 -0.00121 0.00013 -0.00033 -0.00020 1.91787 R8 2.60667 -0.00194 0.00177 -0.00297 -0.00121 2.60546 R9 2.48886 0.00021 -0.00042 0.00084 0.00041 2.48927 R10 2.62027 -0.00001 0.00061 0.00041 0.00104 2.62131 R11 2.66438 -0.00076 -0.00194 0.00012 -0.00182 2.66256 R12 2.06679 -0.00133 0.00186 -0.00134 0.00052 2.06732 R13 2.04916 -0.00112 0.00024 -0.00048 -0.00024 2.04892 A1 2.13225 -0.00009 -0.00023 -0.00045 -0.00075 2.13149 A2 2.09462 -0.00004 0.00088 -0.00079 0.00002 2.09464 A3 2.05548 0.00011 -0.00065 0.00074 0.00002 2.05550 A4 2.18330 -0.00034 0.00075 -0.00132 -0.00057 2.18273 A5 1.98272 0.00031 -0.00426 0.00313 -0.00112 1.98159 A6 2.11707 0.00003 0.00349 -0.00179 0.00170 2.11877 A7 2.06049 0.00035 0.00008 0.00015 0.00020 2.06069 A8 2.05056 -0.00012 0.00084 -0.00265 -0.00180 2.04876 A9 2.20466 0.00011 0.00082 0.00223 0.00306 2.20772 A10 2.02790 0.00002 -0.00167 0.00048 -0.00121 2.02669 A11 2.06232 0.00026 0.00031 0.00147 0.00177 2.06409 A12 2.17740 -0.00047 0.00069 -0.00242 -0.00173 2.17567 A13 2.04346 0.00022 -0.00100 0.00094 -0.00004 2.04342 A14 2.21816 -0.00025 0.00056 0.00032 0.00087 2.21903 A15 2.01290 0.00005 0.00155 -0.00199 -0.00044 2.01247 A16 2.05211 0.00019 -0.00208 0.00165 -0.00043 2.05168 A17 2.03301 -0.00001 0.00134 -0.00055 0.00079 2.03380 A18 2.12021 0.00001 0.00092 -0.00078 0.00014 2.12035 A19 2.12994 -0.00000 -0.00225 0.00135 -0.00091 2.12903 D1 0.06929 -0.00008 -0.00441 -0.00370 -0.00812 0.06117 D2 -3.07400 -0.00011 -0.00464 -0.00438 -0.00901 -3.08302 D3 -3.11730 -0.00046 -0.00728 -0.01711 -0.02439 3.14150 D4 0.02259 -0.00049 -0.00750 -0.01779 -0.02528 -0.00269 D5 3.13784 0.00047 0.00324 0.00205 0.00524 -3.14011 D6 0.00757 -0.00037 -0.00560 -0.00385 -0.00945 -0.00188 D7 -0.01881 0.00051 0.00226 0.00336 0.00559 -0.01322 D8 3.13412 -0.00033 -0.00659 -0.00254 -0.00910 3.12501 D9 3.13795 0.00007 0.00264 -0.00025 0.00240 3.14034 D10 -0.00208 0.00009 0.00286 0.00038 0.00323 0.00115 D11 0.01249 0.00003 0.00374 -0.00169 0.00205 0.01454 D12 -3.12753 0.00005 0.00395 -0.00106 0.00288 -3.12465 D13 -3.13925 -0.00049 -0.00377 -0.00254 -0.00638 3.13755 D14 -0.01013 0.00043 0.00590 0.00393 0.00981 -0.00033 D15 0.00852 -0.00028 -0.00420 -0.00093 -0.00516 0.00336 D16 -3.13911 -0.00015 0.00209 -0.00565 -0.00357 3.14051 D17 -3.14052 0.00012 -0.00032 0.00339 0.00307 -3.13745 D18 0.00847 0.00001 -0.00080 0.00130 0.00050 0.00897 D19 -0.00061 0.00010 -0.00055 0.00272 0.00219 0.00157 D20 -3.13481 -0.00002 -0.00102 0.00063 -0.00038 -3.13520 D21 -0.00279 0.00000 0.00134 -0.00262 -0.00128 -0.00407 D22 3.13137 0.00011 0.00183 -0.00053 0.00131 3.13268 D23 -3.13822 -0.00013 -0.00510 0.00220 -0.00290 -3.14112 D24 -0.00406 -0.00002 -0.00461 0.00430 -0.00031 -0.00438 Item Value Threshold Converged? Maximum Force 0.001940 0.002500 YES RMS Force 0.000578 0.001667 YES Maximum Displacement 0.030455 0.010000 NO RMS Displacement 0.005775 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.604666 0.000000 3 N 2.273276 2.334704 0.000000 4 N 2.319492 4.188570 2.391991 0.000000 5 C 1.217535 3.696307 1.439723 1.378748 0.000000 6 C 3.541677 1.360801 1.359188 2.830308 2.483632 7 C 3.463723 3.667405 2.635651 1.317265 2.311984 8 C 4.030290 2.433668 2.342665 2.441636 2.818267 9 H 4.699807 1.008626 2.564570 4.763524 4.004000 10 H 5.522088 1.008275 3.252643 4.811174 4.531128 11 H 2.409794 2.554034 1.014894 3.273230 2.066352 12 H 4.349539 4.565496 3.729628 2.040573 3.284380 13 H 5.114302 2.734230 3.342657 3.405930 3.901229 6 7 8 9 10 6 C 0.000000 7 C 2.378060 0.000000 8 C 1.387135 1.408967 0.000000 9 H 2.080596 4.458263 3.345440 0.000000 10 H 2.059377 4.049348 2.667449 1.726746 0.000000 11 H 2.077174 3.647187 3.280646 2.367961 3.558691 12 H 3.363395 1.093978 2.146612 5.428622 4.783630 13 H 2.161204 2.186123 1.084241 3.736995 2.548486 11 12 13 11 H 0.000000 12 H 4.740897 0.000000 13 H 4.211359 2.489820 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.228197 -1.168874 -0.000348 2 7 0 -2.364352 -0.835058 -0.004726 3 7 0 -0.031093 -0.917088 -0.000806 4 7 0 1.401641 0.998347 0.001598 5 6 0 1.303445 -0.376899 0.001548 6 6 0 -1.172271 -0.178775 -0.000839 7 6 0 0.286406 1.699370 -0.000859 8 6 0 -1.031553 1.201204 0.000168 9 1 0 -2.423118 -1.840758 0.044677 10 1 0 -3.227234 -0.313471 -0.004772 11 1 0 -0.057680 -1.931517 -0.016186 12 1 0 0.416827 2.785546 0.000368 13 1 0 -1.893915 1.858376 0.006123 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8903685 1.9766036 1.3106971 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.0315061819 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917218732 A.U. after 11 cycles Convg = 0.7195D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002033158 RMS 0.000503309 Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 4.43D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01305 0.02570 0.02636 0.02730 0.02764 Eigenvalues --- 0.02809 0.02865 0.02924 0.03306 0.05835 Eigenvalues --- 0.15888 0.16000 0.16002 0.16017 0.16266 Eigenvalues --- 0.22411 0.23351 0.23719 0.24652 0.24983 Eigenvalues --- 0.38823 0.46970 0.48933 0.50046 0.52769 Eigenvalues --- 0.56381 0.59207 0.61030 0.61096 0.62172 Eigenvalues --- 0.67988 0.71196 0.982441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.40438 -0.11867 -0.45567 0.13678 0.03965 DIIS coeff's: -0.00647 Cosine: 0.975 > 0.500 Length: 1.264 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00504933 RMS(Int)= 0.00005976 Iteration 2 RMS(Cart)= 0.00005534 RMS(Int)= 0.00002256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30081 0.00088 -0.00015 0.00065 0.00050 2.30131 R2 2.57154 -0.00092 -0.00220 0.00019 -0.00200 2.56954 R3 1.90603 -0.00084 -0.00178 -0.00003 -0.00180 1.90422 R4 1.90536 -0.00095 -0.00189 -0.00014 -0.00202 1.90334 R5 2.72068 -0.00057 0.00180 0.00105 0.00285 2.72353 R6 2.56849 -0.00051 -0.00249 0.00014 -0.00233 2.56616 R7 1.91787 -0.00113 -0.00192 -0.00043 -0.00235 1.91552 R8 2.60546 -0.00203 -0.00269 -0.00216 -0.00485 2.60061 R9 2.48927 0.00037 -0.00012 0.00110 0.00098 2.49025 R10 2.62131 -0.00004 -0.00009 0.00087 0.00079 2.62209 R11 2.66256 -0.00048 -0.00156 -0.00021 -0.00178 2.66079 R12 2.06732 -0.00150 -0.00252 -0.00091 -0.00343 2.06388 R13 2.04892 -0.00103 -0.00247 -0.00014 -0.00261 2.04631 A1 2.13149 -0.00002 -0.00132 0.00077 -0.00064 2.13085 A2 2.09464 -0.00008 0.00014 -0.00090 -0.00085 2.09378 A3 2.05550 0.00008 0.00079 -0.00062 0.00008 2.05558 A4 2.18273 -0.00020 -0.00176 0.00025 -0.00149 2.18124 A5 1.98159 0.00031 0.00228 -0.00057 0.00170 1.98329 A6 2.11877 -0.00011 -0.00052 0.00034 -0.00019 2.11857 A7 2.06069 0.00043 0.00144 0.00066 0.00208 2.06277 A8 2.04876 -0.00008 -0.00044 -0.00062 -0.00106 2.04770 A9 2.20772 -0.00016 0.00005 0.00111 0.00116 2.20888 A10 2.02669 0.00024 0.00040 -0.00049 -0.00009 2.02661 A11 2.06409 0.00012 0.00151 -0.00003 0.00147 2.06556 A12 2.17567 -0.00031 -0.00244 -0.00012 -0.00257 2.17310 A13 2.04342 0.00019 0.00093 0.00014 0.00109 2.04451 A14 2.21903 -0.00043 -0.00188 0.00030 -0.00159 2.21744 A15 2.01247 0.00012 0.00066 -0.00068 -0.00002 2.01244 A16 2.05168 0.00031 0.00120 0.00041 0.00162 2.05330 A17 2.03380 -0.00023 0.00084 -0.00085 -0.00000 2.03379 A18 2.12035 0.00005 0.00013 -0.00046 -0.00034 2.12001 A19 2.12903 0.00018 -0.00097 0.00132 0.00035 2.12938 D1 0.06117 0.00008 -0.00373 0.00308 -0.00065 0.06053 D2 -3.08302 0.00004 -0.00420 0.00132 -0.00288 -3.08590 D3 3.14150 -0.00030 -0.01235 -0.01166 -0.02401 3.11749 D4 -0.00269 -0.00034 -0.01282 -0.01343 -0.02625 -0.02894 D5 -3.14011 -0.00007 -0.00226 0.00015 -0.00209 3.14099 D6 -0.00188 0.00009 -0.00092 0.00144 0.00052 -0.00136 D7 -0.01322 -0.00005 -0.00193 0.00105 -0.00087 -0.01409 D8 3.12501 0.00012 -0.00059 0.00234 0.00174 3.12675 D9 3.14034 -0.00008 -0.00036 -0.00254 -0.00290 3.13744 D10 0.00115 -0.00005 0.00008 -0.00091 -0.00082 0.00033 D11 0.01454 -0.00011 -0.00072 -0.00350 -0.00422 0.01032 D12 -3.12465 -0.00007 -0.00028 -0.00187 -0.00215 -3.12680 D13 3.13755 0.00013 0.00220 0.00221 0.00443 -3.14120 D14 -0.00033 -0.00005 0.00075 0.00079 0.00155 0.00123 D15 0.00336 -0.00003 0.00014 -0.00371 -0.00355 -0.00019 D16 3.14051 0.00009 -0.00217 0.00498 0.00281 -3.13987 D17 -3.13745 0.00001 0.00129 0.00010 0.00138 -3.13606 D18 0.00897 -0.00002 0.00067 -0.00132 -0.00065 0.00831 D19 0.00157 -0.00003 0.00082 -0.00165 -0.00083 0.00074 D20 -3.13520 -0.00005 0.00021 -0.00307 -0.00286 -3.13806 D21 -0.00407 0.00008 -0.00101 0.00420 0.00319 -0.00087 D22 3.13268 0.00010 -0.00039 0.00563 0.00524 3.13792 D23 -3.14112 -0.00004 0.00135 -0.00465 -0.00330 3.13877 D24 -0.00438 -0.00002 0.00198 -0.00323 -0.00125 -0.00563 Item Value Threshold Converged? Maximum Force 0.002033 0.002500 YES RMS Force 0.000503 0.001667 YES Maximum Displacement 0.028613 0.010000 NO RMS Displacement 0.005045 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.604711 0.000000 3 N 2.274095 2.333760 0.000000 4 N 2.318073 4.185449 2.391059 0.000000 5 C 1.217802 3.696017 1.441232 1.376181 0.000000 6 C 3.540805 1.359741 1.357953 2.828108 2.482932 7 C 3.463915 3.664926 2.636414 1.317783 2.311649 8 C 4.029855 2.431459 2.342752 2.440285 2.817619 9 H 4.700719 1.007672 2.563410 4.760529 4.004355 10 H 5.520053 1.007205 3.250040 4.805714 4.528539 11 H 2.411527 2.553109 1.013649 3.271552 2.067844 12 H 4.347304 4.562004 3.728573 2.039535 3.281628 13 H 5.112505 2.730291 3.341003 3.403906 3.899230 6 7 8 9 10 6 C 0.000000 7 C 2.377607 0.000000 8 C 1.387551 1.408027 0.000000 9 H 2.078475 4.455773 3.342757 0.000000 10 H 2.057047 4.044123 2.662880 1.725056 0.000000 11 H 2.074909 3.646795 3.279440 2.367472 3.556463 12 H 3.362017 1.092160 2.145322 5.424843 4.777736 13 H 2.160223 2.184319 1.082859 3.732290 2.542483 11 12 13 11 H 0.000000 12 H 4.738658 0.000000 13 H 4.208324 2.489173 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.229640 -1.166396 0.000981 2 7 0 -2.363129 -0.835074 -0.007137 3 7 0 -0.030852 -0.918037 -0.000815 4 7 0 1.399571 0.997962 0.000390 5 6 0 1.304122 -0.374905 0.000580 6 6 0 -1.171205 -0.180724 -0.000749 7 6 0 0.284048 1.699503 0.000399 8 6 0 -1.032348 1.199861 0.000373 9 1 0 -2.422417 -1.839905 0.039785 10 1 0 -3.223969 -0.312602 0.013787 11 1 0 -0.057329 -1.931249 -0.014407 12 1 0 0.414515 2.783841 -0.001461 13 1 0 -1.894747 1.854720 0.003758 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8948331 1.9772883 1.3115045 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1566524211 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917250954 A.U. after 11 cycles Convg = 0.5830D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000855926 RMS 0.000208062 Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.70D+00 RLast= 3.90D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00908 0.02570 0.02637 0.02750 0.02768 Eigenvalues --- 0.02847 0.02888 0.02924 0.03434 0.06164 Eigenvalues --- 0.15596 0.15997 0.16001 0.16011 0.16191 Eigenvalues --- 0.22098 0.23394 0.24027 0.24587 0.25037 Eigenvalues --- 0.38206 0.47392 0.49122 0.50150 0.52506 Eigenvalues --- 0.56926 0.58925 0.61029 0.61106 0.63827 Eigenvalues --- 0.68425 0.75952 0.996701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.24544 0.03911 -0.22292 -0.23643 0.17475 DIIS coeff's: 0.01241 -0.01235 Cosine: 0.912 > 0.500 Length: 1.159 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00349044 RMS(Int)= 0.00004639 Iteration 2 RMS(Cart)= 0.00003651 RMS(Int)= 0.00002860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002860 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30131 0.00063 0.00094 -0.00011 0.00084 2.30215 R2 2.56954 0.00021 -0.00097 0.00027 -0.00070 2.56884 R3 1.90422 0.00007 -0.00087 0.00011 -0.00076 1.90346 R4 1.90334 0.00006 -0.00111 0.00023 -0.00087 1.90247 R5 2.72353 -0.00086 0.00031 -0.00031 -0.00000 2.72353 R6 2.56616 0.00024 -0.00091 0.00006 -0.00085 2.56531 R7 1.91552 -0.00006 -0.00121 -0.00003 -0.00124 1.91428 R8 2.60061 -0.00074 -0.00270 -0.00093 -0.00363 2.59698 R9 2.49025 0.00026 0.00042 0.00044 0.00086 2.49110 R10 2.62209 0.00007 0.00006 0.00057 0.00063 2.62272 R11 2.66079 0.00000 -0.00038 -0.00045 -0.00083 2.65996 R12 2.06388 -0.00035 -0.00218 -0.00016 -0.00234 2.06154 R13 2.04631 -0.00005 -0.00145 0.00008 -0.00137 2.04494 A1 2.13085 0.00003 -0.00046 0.00002 -0.00056 2.13029 A2 2.09378 -0.00004 -0.00051 -0.00042 -0.00104 2.09274 A3 2.05558 -0.00002 0.00042 -0.00082 -0.00052 2.05506 A4 2.18124 0.00002 -0.00112 0.00025 -0.00086 2.18038 A5 1.98329 0.00006 0.00233 -0.00103 0.00130 1.98459 A6 2.11857 -0.00009 -0.00120 0.00079 -0.00041 2.11816 A7 2.06277 0.00012 0.00093 0.00038 0.00132 2.06409 A8 2.04770 -0.00012 -0.00079 -0.00004 -0.00084 2.04686 A9 2.20888 -0.00010 0.00028 0.00013 0.00041 2.20929 A10 2.02661 0.00021 0.00053 -0.00009 0.00044 2.02704 A11 2.06556 -0.00000 0.00079 -0.00011 0.00068 2.06624 A12 2.17310 0.00003 -0.00165 0.00043 -0.00123 2.17187 A13 2.04451 -0.00002 0.00086 -0.00032 0.00055 2.04506 A14 2.21744 -0.00017 -0.00101 -0.00027 -0.00128 2.21617 A15 2.01244 0.00002 -0.00039 0.00028 -0.00011 2.01233 A16 2.05330 0.00015 0.00139 -0.00001 0.00139 2.05469 A17 2.03379 -0.00016 -0.00020 0.00004 -0.00016 2.03363 A18 2.12001 0.00000 -0.00035 -0.00020 -0.00056 2.11945 A19 2.12938 0.00016 0.00056 0.00017 0.00072 2.13010 D1 0.06053 0.00020 -0.00024 0.00637 0.00612 0.06665 D2 -3.08590 0.00018 -0.00098 0.00553 0.00455 -3.08135 D3 3.11749 -0.00023 -0.00904 -0.01096 -0.01999 3.09750 D4 -0.02894 -0.00025 -0.00978 -0.01179 -0.02157 -0.05051 D5 3.14099 0.00001 0.00013 0.00022 0.00037 3.14135 D6 -0.00136 0.00002 -0.00025 0.00048 0.00023 -0.00114 D7 -0.01409 0.00006 0.00097 0.00180 0.00278 -0.01131 D8 3.12675 0.00007 0.00059 0.00206 0.00264 3.12939 D9 3.13744 -0.00003 -0.00123 -0.00112 -0.00235 3.13509 D10 0.00033 -0.00002 -0.00054 -0.00035 -0.00089 -0.00056 D11 0.01032 -0.00008 -0.00215 -0.00280 -0.00495 0.00537 D12 -3.12680 -0.00007 -0.00146 -0.00203 -0.00349 -3.13028 D13 -3.14120 -0.00002 0.00045 -0.00046 0.00000 -3.14120 D14 0.00123 -0.00004 0.00089 -0.00075 0.00016 0.00138 D15 -0.00019 0.00005 -0.00086 0.00101 0.00016 -0.00002 D16 -3.13987 -0.00006 -0.00118 -0.00085 -0.00203 3.14129 D17 -3.13606 0.00004 0.00138 0.00129 0.00266 -3.13340 D18 0.00831 0.00001 0.00028 0.00000 0.00028 0.00859 D19 0.00074 0.00003 0.00065 0.00047 0.00111 0.00185 D20 -3.13806 -0.00000 -0.00045 -0.00082 -0.00127 -3.13934 D21 -0.00087 -0.00005 0.00004 -0.00086 -0.00083 -0.00170 D22 3.13792 -0.00002 0.00114 0.00044 0.00157 3.13949 D23 3.13877 0.00007 0.00037 0.00104 0.00141 3.14018 D24 -0.00563 0.00010 0.00147 0.00234 0.00381 -0.00182 Item Value Threshold Converged? Maximum Force 0.000856 0.002500 YES RMS Force 0.000208 0.001667 YES Maximum Displacement 0.020057 0.010000 NO RMS Displacement 0.003492 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.604320 0.000000 3 N 2.273884 2.333525 0.000000 4 N 2.316956 4.183496 2.389769 0.000000 5 C 1.218245 3.695338 1.441232 1.374261 0.000000 6 C 3.540016 1.359369 1.357502 2.826485 2.481978 7 C 3.464074 3.663890 2.636811 1.318236 2.311286 8 C 4.029616 2.430642 2.343046 2.439517 2.816962 9 H 4.700607 1.007269 2.562995 4.758400 4.003913 10 H 5.518328 1.006742 3.248661 4.802388 4.526385 11 H 2.411877 2.552526 1.012994 3.269981 2.068182 12 H 4.345686 4.560577 3.727733 2.038856 3.279578 13 H 5.111564 2.728221 3.340261 3.403107 3.897891 6 7 8 9 10 6 C 0.000000 7 C 2.377399 0.000000 8 C 1.387886 1.407590 0.000000 9 H 2.077488 4.454584 3.341568 0.000000 10 H 2.055730 4.041453 2.660600 1.724044 0.000000 11 H 2.073721 3.646616 3.278958 2.367099 3.554956 12 H 3.361308 1.090922 2.144806 5.422998 4.775047 13 H 2.159592 2.183746 1.082137 3.729701 2.539240 11 12 13 11 H 0.000000 12 H 4.737224 0.000000 13 H 4.206670 2.489765 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.230137 -1.165139 0.001140 2 7 0 -2.362345 -0.835358 -0.009888 3 7 0 -0.030315 -0.918357 -0.000547 4 7 0 1.398333 0.997356 0.000120 5 6 0 1.304023 -0.373664 0.000684 6 6 0 -1.170516 -0.181639 -0.000921 7 6 0 0.282839 1.699793 0.000131 8 6 0 -1.032803 1.199397 0.000640 9 1 0 -2.421663 -1.839607 0.040673 10 1 0 -3.221866 -0.312569 0.028104 11 1 0 -0.056900 -1.930944 -0.011400 12 1 0 0.413915 2.782812 -0.000029 13 1 0 -1.895552 1.852605 0.002538 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8970038 1.9780490 1.3120932 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.2378309471 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917263848 A.U. after 11 cycles Convg = 0.6158D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000677424 RMS 0.000226511 Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 3.25D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00512 0.02488 0.02615 0.02637 0.02765 Eigenvalues --- 0.02858 0.02904 0.03000 0.03229 0.06393 Eigenvalues --- 0.15677 0.15999 0.16003 0.16040 0.16129 Eigenvalues --- 0.22492 0.23323 0.24335 0.24696 0.25295 Eigenvalues --- 0.36082 0.48780 0.49989 0.52078 0.52441 Eigenvalues --- 0.58842 0.60601 0.61032 0.61128 0.67400 Eigenvalues --- 0.68962 0.90145 0.998321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.08436 0.22786 -0.18729 -0.12951 -0.08754 DIIS coeff's: 0.09645 0.00442 -0.00876 Cosine: 0.570 > 0.500 Length: 1.310 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00406781 RMS(Int)= 0.00008244 Iteration 2 RMS(Cart)= 0.00005586 RMS(Int)= 0.00006100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30215 0.00025 0.00086 -0.00009 0.00077 2.30292 R2 2.56884 0.00068 -0.00056 0.00026 -0.00030 2.56854 R3 1.90346 0.00048 -0.00055 0.00014 -0.00040 1.90306 R4 1.90247 0.00052 -0.00074 0.00025 -0.00049 1.90198 R5 2.72353 -0.00064 0.00036 -0.00032 0.00003 2.72357 R6 2.56531 0.00047 -0.00055 -0.00013 -0.00068 2.56463 R7 1.91428 0.00050 -0.00088 0.00006 -0.00082 1.91346 R8 2.59698 0.00036 -0.00236 -0.00081 -0.00317 2.59381 R9 2.49110 0.00004 0.00055 0.00027 0.00082 2.49192 R10 2.62272 0.00003 0.00027 0.00032 0.00058 2.62331 R11 2.65996 0.00023 -0.00027 -0.00043 -0.00070 2.65926 R12 2.06154 0.00043 -0.00169 -0.00007 -0.00176 2.05979 R13 2.04494 0.00046 -0.00100 0.00013 -0.00087 2.04407 A1 2.13029 0.00001 -0.00024 -0.00065 -0.00115 2.12915 A2 2.09274 -0.00000 -0.00057 -0.00072 -0.00156 2.09118 A3 2.05506 -0.00005 0.00013 -0.00102 -0.00115 2.05391 A4 2.18038 0.00014 -0.00076 0.00014 -0.00062 2.17975 A5 1.98459 -0.00010 0.00160 -0.00067 0.00093 1.98552 A6 2.11816 -0.00004 -0.00083 0.00055 -0.00029 2.11787 A7 2.06409 -0.00010 0.00083 0.00017 0.00101 2.06510 A8 2.04686 -0.00003 -0.00069 -0.00019 -0.00088 2.04598 A9 2.20929 -0.00004 0.00038 0.00013 0.00051 2.20980 A10 2.02704 0.00007 0.00031 0.00006 0.00037 2.02741 A11 2.06624 -0.00007 0.00057 0.00000 0.00057 2.06681 A12 2.17187 0.00017 -0.00120 0.00024 -0.00096 2.17091 A13 2.04506 -0.00010 0.00063 -0.00025 0.00038 2.04543 A14 2.21617 0.00004 -0.00074 -0.00020 -0.00093 2.21524 A15 2.01233 -0.00003 -0.00038 0.00014 -0.00025 2.01208 A16 2.05469 -0.00002 0.00112 0.00006 0.00118 2.05586 A17 2.03363 -0.00005 -0.00028 0.00008 -0.00020 2.03343 A18 2.11945 -0.00002 -0.00036 -0.00023 -0.00060 2.11886 A19 2.13010 0.00007 0.00065 0.00015 0.00080 2.13090 D1 0.06665 0.00032 0.00093 0.01081 0.01172 0.07837 D2 -3.08135 0.00029 0.00004 0.00930 0.00933 -3.07202 D3 3.09750 -0.00019 -0.00918 -0.01509 -0.02426 3.07324 D4 -0.05051 -0.00021 -0.01007 -0.01659 -0.02664 -0.07715 D5 3.14135 -0.00001 0.00019 0.00044 0.00063 -3.14120 D6 -0.00114 0.00005 0.00012 0.00074 0.00086 -0.00027 D7 -0.01131 0.00001 0.00109 0.00203 0.00312 -0.00818 D8 3.12939 0.00007 0.00103 0.00233 0.00335 3.13274 D9 3.13509 -0.00004 -0.00142 -0.00178 -0.00320 3.13189 D10 -0.00056 -0.00002 -0.00060 -0.00039 -0.00099 -0.00155 D11 0.00537 -0.00006 -0.00240 -0.00348 -0.00588 -0.00052 D12 -3.13028 -0.00004 -0.00159 -0.00209 -0.00367 -3.13395 D13 -3.14120 0.00001 0.00060 -0.00044 0.00017 -3.14103 D14 0.00138 -0.00005 0.00069 -0.00077 -0.00008 0.00130 D15 -0.00002 0.00003 -0.00110 0.00056 -0.00053 -0.00056 D16 3.14129 0.00002 -0.00021 -0.00024 -0.00044 3.14085 D17 -3.13340 0.00001 0.00115 0.00157 0.00271 -3.13069 D18 0.00859 0.00001 0.00001 0.00016 0.00017 0.00876 D19 0.00185 -0.00001 0.00027 0.00009 0.00036 0.00221 D20 -3.13934 -0.00002 -0.00086 -0.00132 -0.00219 -3.14152 D21 -0.00170 0.00000 0.00060 -0.00019 0.00040 -0.00130 D22 3.13949 0.00001 0.00174 0.00123 0.00297 -3.14073 D23 3.14018 0.00002 -0.00031 0.00062 0.00031 3.14049 D24 -0.00182 0.00003 0.00083 0.00204 0.00288 0.00106 Item Value Threshold Converged? Maximum Force 0.000677 0.002500 YES RMS Force 0.000227 0.001667 YES Maximum Displacement 0.022955 0.010000 NO RMS Displacement 0.004072 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.604044 0.000000 3 N 2.273632 2.333477 0.000000 4 N 2.316092 4.182113 2.388649 0.000000 5 C 1.218654 3.694974 1.441249 1.372583 0.000000 6 C 3.539371 1.359211 1.357141 2.825241 2.481275 7 C 3.464240 3.663170 2.636996 1.318668 2.310898 8 C 4.029495 2.430159 2.343274 2.439006 2.816474 9 H 4.700124 1.007055 2.562453 4.756451 4.003348 10 H 5.516545 1.006484 3.247265 4.799538 4.524396 11 H 2.411908 2.552259 1.012561 3.268656 2.068465 12 H 4.344422 4.559659 3.726985 2.038321 3.277822 13 H 5.110998 2.726623 3.339723 3.402752 3.896976 6 7 8 9 10 6 C 0.000000 7 C 2.377197 0.000000 8 C 1.388195 1.407222 0.000000 9 H 2.076526 4.453372 3.340506 0.000000 10 H 2.054475 4.039140 2.658724 1.723040 0.000000 11 H 2.072872 3.646425 3.278678 2.366676 3.553531 12 H 3.360803 1.089992 2.144465 5.421396 4.772911 13 H 2.159131 2.183495 1.081674 3.727534 2.536678 11 12 13 11 H 0.000000 12 H 4.736080 0.000000 13 H 4.205497 2.490572 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.230464 -1.164238 0.001066 2 7 0 -2.361818 -0.835674 -0.013490 3 7 0 -0.029850 -0.918509 -0.000189 4 7 0 1.397404 0.996847 0.000143 5 6 0 1.303991 -0.372553 0.000671 6 6 0 -1.169983 -0.182352 -0.001152 7 6 0 0.281849 1.700000 0.000422 8 6 0 -1.033203 1.199087 0.000596 9 1 0 -2.420721 -1.839300 0.045036 10 1 0 -3.219792 -0.312751 0.045187 11 1 0 -0.056404 -1.930693 -0.007964 12 1 0 0.413553 2.782005 0.000712 13 1 0 -1.896425 1.850903 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8986241 1.9786165 1.3125442 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.2980513440 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917274793 A.U. after 11 cycles Convg = 0.5847D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001339834 RMS 0.000380792 Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 4.08D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00214 0.02278 0.02593 0.02638 0.02766 Eigenvalues --- 0.02856 0.02910 0.03046 0.03230 0.06459 Eigenvalues --- 0.15779 0.15993 0.16000 0.16014 0.16346 Eigenvalues --- 0.22407 0.23272 0.24359 0.24745 0.25044 Eigenvalues --- 0.36814 0.48777 0.49849 0.51710 0.53433 Eigenvalues --- 0.58776 0.61028 0.61107 0.61524 0.67422 Eigenvalues --- 0.70861 0.94262 1.155591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.487 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.01194244 RMS(Int)= 0.00065825 Iteration 2 RMS(Cart)= 0.00050878 RMS(Int)= 0.00042802 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00042802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30292 -0.00012 0.00000 0.00179 0.00179 2.30472 R2 2.56854 0.00102 0.00000 0.00049 0.00049 2.56902 R3 1.90306 0.00075 0.00000 -0.00003 -0.00003 1.90302 R4 1.90198 0.00082 0.00000 -0.00022 -0.00022 1.90176 R5 2.72357 -0.00045 0.00000 0.00072 0.00072 2.72428 R6 2.56463 0.00063 0.00000 -0.00114 -0.00114 2.56349 R7 1.91346 0.00087 0.00000 -0.00101 -0.00101 1.91245 R8 2.59381 0.00134 0.00000 -0.00674 -0.00674 2.58706 R9 2.49192 -0.00020 0.00000 0.00208 0.00208 2.49400 R10 2.62331 -0.00003 0.00000 0.00151 0.00151 2.62482 R11 2.65926 0.00041 0.00000 -0.00124 -0.00124 2.65802 R12 2.05979 0.00102 0.00000 -0.00294 -0.00294 2.05685 R13 2.04407 0.00079 0.00000 -0.00093 -0.00093 2.04313 A1 2.12915 -0.00002 0.00000 -0.00416 -0.00597 2.12317 A2 2.09118 0.00003 0.00000 -0.00532 -0.00714 2.08405 A3 2.05391 -0.00008 0.00000 -0.00455 -0.00642 2.04749 A4 2.17975 0.00021 0.00000 -0.00090 -0.00090 2.17885 A5 1.98552 -0.00022 0.00000 0.00132 0.00131 1.98684 A6 2.11787 0.00001 0.00000 -0.00037 -0.00038 2.11750 A7 2.06510 -0.00026 0.00000 0.00176 0.00176 2.06686 A8 2.04598 0.00009 0.00000 -0.00240 -0.00240 2.04357 A9 2.20980 -0.00002 0.00000 0.00178 0.00178 2.21158 A10 2.02741 -0.00007 0.00000 0.00062 0.00062 2.02804 A11 2.06681 -0.00013 0.00000 0.00112 0.00111 2.06793 A12 2.17091 0.00026 0.00000 -0.00170 -0.00171 2.16920 A13 2.04543 -0.00013 0.00000 0.00052 0.00052 2.04596 A14 2.21524 0.00019 0.00000 -0.00128 -0.00128 2.21396 A15 2.01208 -0.00004 0.00000 -0.00111 -0.00111 2.01097 A16 2.05586 -0.00015 0.00000 0.00240 0.00239 2.05826 A17 2.03343 0.00007 0.00000 -0.00072 -0.00072 2.03270 A18 2.11886 -0.00002 0.00000 -0.00160 -0.00161 2.11725 A19 2.13090 -0.00004 0.00000 0.00231 0.00230 2.13320 D1 0.07837 0.00045 0.00000 0.04297 0.04276 0.12113 D2 -3.07202 0.00041 0.00000 0.03555 0.03535 -3.03667 D3 3.07324 -0.00016 0.00000 -0.07170 -0.07150 3.00174 D4 -0.07715 -0.00019 0.00000 -0.07912 -0.07891 -0.15606 D5 -3.14120 -0.00002 0.00000 0.00201 0.00200 -3.13920 D6 -0.00027 0.00005 0.00000 0.00272 0.00272 0.00244 D7 -0.00818 -0.00002 0.00000 0.00840 0.00840 0.00021 D8 3.13274 0.00005 0.00000 0.00911 0.00911 -3.14133 D9 3.13189 -0.00003 0.00000 -0.00941 -0.00942 3.12247 D10 -0.00155 -0.00001 0.00000 -0.00252 -0.00252 -0.00406 D11 -0.00052 -0.00003 0.00000 -0.01627 -0.01627 -0.01679 D12 -3.13395 -0.00000 0.00000 -0.00937 -0.00937 3.13987 D13 -3.14103 0.00001 0.00000 -0.00028 -0.00028 -3.14131 D14 0.00130 -0.00007 0.00000 -0.00107 -0.00107 0.00023 D15 -0.00056 0.00004 0.00000 -0.00058 -0.00058 -0.00113 D16 3.14085 0.00003 0.00000 -0.00117 -0.00117 3.13968 D17 -3.13069 0.00001 0.00000 0.00807 0.00807 -3.12262 D18 0.00876 0.00002 0.00000 0.00135 0.00135 0.01011 D19 0.00221 -0.00002 0.00000 0.00074 0.00074 0.00295 D20 -3.14152 -0.00001 0.00000 -0.00598 -0.00597 3.13569 D21 -0.00130 0.00001 0.00000 0.00080 0.00080 -0.00050 D22 -3.14073 -0.00001 0.00000 0.00758 0.00758 -3.13315 D23 3.14049 0.00002 0.00000 0.00141 0.00140 -3.14129 D24 0.00106 0.00001 0.00000 0.00818 0.00819 0.00925 Item Value Threshold Converged? Maximum Force 0.001340 0.002500 YES RMS Force 0.000381 0.001667 YES Maximum Displacement 0.065067 0.010000 NO RMS Displacement 0.011992 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.603943 0.000000 3 N 2.273098 2.333954 0.000000 4 N 2.314722 4.180408 2.386437 0.000000 5 C 1.219603 3.695283 1.441629 1.369014 0.000000 6 C 3.538390 1.359469 1.356539 2.823308 2.480501 7 C 3.464850 3.662372 2.636964 1.319768 2.309959 8 C 4.029818 2.429998 2.343821 2.438610 2.816023 9 H 4.697144 1.007037 2.559791 4.751227 4.000897 10 H 5.510695 1.006368 3.242412 4.792662 4.518804 11 H 2.411312 2.552530 1.012026 3.266058 2.069238 12 H 4.342276 4.558893 3.725388 2.037313 3.274184 13 H 5.110846 2.723993 3.339024 3.403231 3.896092 6 7 8 9 10 6 C 0.000000 7 C 2.376784 0.000000 8 C 1.388994 1.406565 0.000000 9 H 2.073398 4.449514 3.337584 0.000000 10 H 2.050478 4.033545 2.654553 1.719571 0.000000 11 H 2.071668 3.645922 3.278614 2.364562 3.548739 12 H 3.360152 1.088437 2.144124 5.417287 4.768490 13 H 2.158484 2.183839 1.081179 3.722868 2.532307 11 12 13 11 H 0.000000 12 H 4.733958 0.000000 13 H 4.203908 2.493332 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.230975 -1.162913 0.000651 2 7 0 -2.361327 -0.836702 -0.024593 3 7 0 -0.028943 -0.918483 0.000613 4 7 0 1.395886 0.995921 0.000856 5 6 0 1.304282 -0.370024 0.000689 6 6 0 -1.169205 -0.183640 -0.002026 7 6 0 0.279831 1.700341 0.001206 8 6 0 -1.034271 1.198782 0.000160 9 1 0 -2.416929 -1.838255 0.064430 10 1 0 -3.213190 -0.314463 0.095293 11 1 0 -0.055012 -1.930173 0.000733 12 1 0 0.413209 2.780573 0.003210 13 1 0 -1.899013 1.847716 -0.007180 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9008286 1.9793305 1.3132062 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.3782843506 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917313532 A.U. after 12 cycles Convg = 0.5026D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003445444 RMS 0.000741633 Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.87D+00 RLast= 1.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00079 0.02214 0.02595 0.02638 0.02767 Eigenvalues --- 0.02856 0.02913 0.03052 0.03621 0.06521 Eigenvalues --- 0.15702 0.15986 0.16000 0.16010 0.16702 Eigenvalues --- 0.22248 0.23231 0.24543 0.24677 0.24898 Eigenvalues --- 0.36931 0.48626 0.49631 0.51209 0.53953 Eigenvalues --- 0.58658 0.60897 0.61109 0.61203 0.66426 Eigenvalues --- 0.71393 0.92024 1.911481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.100 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03085574 RMS(Int)= 0.00455343 Iteration 2 RMS(Cart)= 0.00346884 RMS(Int)= 0.00310159 Iteration 3 RMS(Cart)= 0.00002088 RMS(Int)= 0.00310152 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00310152 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30472 -0.00107 0.00000 0.00415 0.00415 2.30887 R2 2.56902 0.00172 0.00000 0.00328 0.00328 2.57230 R3 1.90302 0.00110 0.00000 0.00127 0.00127 1.90429 R4 1.90176 0.00124 0.00000 0.00082 0.00082 1.90258 R5 2.72428 -0.00022 0.00000 0.00241 0.00241 2.72669 R6 2.56349 0.00071 0.00000 -0.00202 -0.00201 2.56148 R7 1.91245 0.00134 0.00000 -0.00126 -0.00126 1.91120 R8 2.58706 0.00345 0.00000 -0.01474 -0.01475 2.57231 R9 2.49400 -0.00092 0.00000 0.00499 0.00498 2.49898 R10 2.62482 -0.00035 0.00000 0.00356 0.00358 2.62840 R11 2.65802 0.00068 0.00000 -0.00226 -0.00226 2.65576 R12 2.05685 0.00200 0.00000 -0.00541 -0.00541 2.05144 R13 2.04313 0.00114 0.00000 -0.00082 -0.00082 2.04231 A1 2.12317 -0.00022 0.00000 -0.02088 -0.03301 2.09017 A2 2.08405 0.00013 0.00000 -0.02344 -0.03566 2.04839 A3 2.04749 -0.00011 0.00000 -0.02234 -0.03653 2.01096 A4 2.17885 0.00029 0.00000 -0.00139 -0.00140 2.17745 A5 1.98684 -0.00038 0.00000 0.00202 0.00197 1.98881 A6 2.11750 0.00009 0.00000 -0.00060 -0.00064 2.11685 A7 2.06686 -0.00054 0.00000 0.00336 0.00335 2.07021 A8 2.04357 0.00047 0.00000 -0.00591 -0.00591 2.03767 A9 2.21158 -0.00012 0.00000 0.00479 0.00478 2.21636 A10 2.02804 -0.00035 0.00000 0.00112 0.00112 2.02916 A11 2.06793 -0.00021 0.00000 0.00230 0.00223 2.07015 A12 2.16920 0.00035 0.00000 -0.00333 -0.00340 2.16580 A13 2.04596 -0.00015 0.00000 0.00076 0.00074 2.04670 A14 2.21396 0.00034 0.00000 -0.00193 -0.00192 2.21204 A15 2.01097 0.00004 0.00000 -0.00324 -0.00325 2.00772 A16 2.05826 -0.00038 0.00000 0.00518 0.00517 2.06342 A17 2.03270 0.00040 0.00000 -0.00193 -0.00193 2.03077 A18 2.11725 -0.00002 0.00000 -0.00406 -0.00412 2.11313 A19 2.13320 -0.00038 0.00000 0.00586 0.00580 2.13899 D1 0.12113 0.00079 0.00000 0.11985 0.11664 0.23778 D2 -3.03667 0.00074 0.00000 0.09982 0.09662 -2.94004 D3 3.00174 -0.00008 0.00000 -0.18312 -0.17993 2.82181 D4 -0.15606 -0.00013 0.00000 -0.20316 -0.19995 -0.35601 D5 -3.13920 -0.00005 0.00000 0.00541 0.00540 -3.13379 D6 0.00244 0.00007 0.00000 0.00747 0.00746 0.00990 D7 0.00021 -0.00013 0.00000 0.02038 0.02039 0.02060 D8 -3.14133 -0.00002 0.00000 0.02244 0.02244 -3.11889 D9 3.12247 -0.00003 0.00000 -0.02485 -0.02486 3.09761 D10 -0.00406 0.00001 0.00000 -0.00619 -0.00617 -0.01023 D11 -0.01679 0.00006 0.00000 -0.04088 -0.04089 -0.05767 D12 3.13987 0.00010 0.00000 -0.02222 -0.02220 3.11767 D13 -3.14131 0.00003 0.00000 -0.00146 -0.00146 3.14042 D14 0.00023 -0.00010 0.00000 -0.00376 -0.00376 -0.00352 D15 -0.00113 0.00006 0.00000 -0.00061 -0.00060 -0.00173 D16 3.13968 0.00007 0.00000 -0.00247 -0.00245 3.13723 D17 -3.12262 -0.00001 0.00000 0.02122 0.02119 -3.10143 D18 0.01011 0.00006 0.00000 0.00482 0.00484 0.01496 D19 0.00295 -0.00006 0.00000 0.00143 0.00143 0.00438 D20 3.13569 0.00001 0.00000 -0.01497 -0.01491 3.12077 D21 -0.00050 0.00002 0.00000 0.00196 0.00195 0.00145 D22 -3.13315 -0.00005 0.00000 0.01858 0.01862 -3.11453 D23 -3.14129 0.00001 0.00000 0.00387 0.00385 -3.13744 D24 0.00925 -0.00006 0.00000 0.02049 0.02052 0.02977 Item Value Threshold Converged? Maximum Force 0.003445 0.002500 NO RMS Force 0.000742 0.001667 YES Maximum Displacement 0.164136 0.010000 NO RMS Displacement 0.031597 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.604536 0.000000 3 N 2.271948 2.336078 0.000000 4 N 2.312341 4.178536 2.381805 0.000000 5 C 1.221801 3.697592 1.442904 1.361208 0.000000 6 C 3.536813 1.361202 1.355477 2.820054 2.479800 7 C 3.466524 3.661865 2.636337 1.322404 2.307765 8 C 4.031310 2.431014 2.345073 2.438700 2.815821 9 H 4.677825 1.007708 2.541699 4.728035 3.983341 10 H 5.482287 1.006804 3.217394 4.766658 4.492879 11 H 2.409252 2.554698 1.011361 3.260545 2.071137 12 H 4.338243 4.559036 3.721842 2.035228 3.266309 13 H 5.111779 2.719188 3.337959 3.405864 3.895457 6 7 8 9 10 6 C 0.000000 7 C 2.375947 0.000000 8 C 1.390887 1.405369 0.000000 9 H 2.056692 4.430276 3.322852 0.000000 10 H 2.031346 4.013647 2.640866 1.701093 0.000000 11 H 2.069788 3.644554 3.279012 2.348649 3.522604 12 H 3.359294 1.085573 2.143970 5.398696 4.754029 13 H 2.157376 2.185793 1.080743 3.707811 2.527011 11 12 13 11 H 0.000000 12 H 4.729501 0.000000 13 H 4.201431 2.500916 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.231689 -1.160303 -0.000915 2 7 0 -2.361384 -0.839919 -0.053709 3 7 0 -0.027290 -0.917917 0.002684 4 7 0 1.392570 0.994409 0.003210 5 6 0 1.305047 -0.363980 0.000635 6 6 0 -1.168379 -0.186352 -0.004117 7 6 0 0.274801 1.701054 0.003238 8 6 0 -1.037582 1.198368 -0.001106 9 1 0 -2.396088 -1.831595 0.121935 10 1 0 -3.182202 -0.326382 0.222320 11 1 0 -0.051595 -1.928809 0.021654 12 1 0 0.412107 2.777890 0.009645 13 1 0 -1.906333 1.840774 -0.025426 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9032997 1.9809830 1.3147642 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.5254221409 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917280906 A.U. after 13 cycles Convg = 0.3271D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008322424 RMS 0.001739408 Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.32D+00 RLast= 3.24D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00457 0.02093 0.02593 0.02639 0.02769 Eigenvalues --- 0.02859 0.02915 0.03049 0.03540 0.06382 Eigenvalues --- 0.15684 0.15982 0.15997 0.16022 0.16730 Eigenvalues --- 0.22186 0.23194 0.24271 0.24634 0.24899 Eigenvalues --- 0.37047 0.48487 0.49508 0.50850 0.54043 Eigenvalues --- 0.58544 0.60764 0.61113 0.61451 0.65854 Eigenvalues --- 0.72078 0.91470 1.603891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.049 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02052430 RMS(Int)= 0.00171147 Iteration 2 RMS(Cart)= 0.00136442 RMS(Int)= 0.00104869 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00104869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104869 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30887 -0.00345 0.00000 -0.00225 -0.00225 2.30662 R2 2.57230 0.00536 0.00000 0.00057 0.00057 2.57287 R3 1.90429 0.00228 0.00000 0.00093 0.00093 1.90522 R4 1.90258 0.00254 0.00000 0.00129 0.00129 1.90387 R5 2.72669 0.00004 0.00000 -0.00488 -0.00488 2.72181 R6 2.56148 0.00048 0.00000 0.00336 0.00336 2.56484 R7 1.91120 0.00199 0.00000 0.00243 0.00243 1.91363 R8 2.57231 0.00832 0.00000 0.01210 0.01210 2.58441 R9 2.49898 -0.00292 0.00000 -0.00356 -0.00357 2.49542 R10 2.62840 -0.00153 0.00000 -0.00293 -0.00293 2.62547 R11 2.65576 0.00128 0.00000 0.00302 0.00303 2.65879 R12 2.05144 0.00379 0.00000 0.00543 0.00543 2.05687 R13 2.04231 0.00144 0.00000 0.00242 0.00242 2.04472 A1 2.09017 -0.00077 0.00000 0.02635 0.02202 2.11219 A2 2.04839 0.00080 0.00000 0.02828 0.02394 2.07232 A3 2.01096 -0.00012 0.00000 0.02871 0.02405 2.03501 A4 2.17745 0.00042 0.00000 0.00208 0.00208 2.17953 A5 1.98881 -0.00065 0.00000 -0.00214 -0.00215 1.98665 A6 2.11685 0.00023 0.00000 0.00016 0.00015 2.11700 A7 2.07021 -0.00105 0.00000 -0.00339 -0.00339 2.06682 A8 2.03767 0.00157 0.00000 0.00452 0.00452 2.04219 A9 2.21636 -0.00054 0.00000 -0.00401 -0.00401 2.21235 A10 2.02916 -0.00104 0.00000 -0.00052 -0.00052 2.02864 A11 2.07015 -0.00023 0.00000 -0.00257 -0.00259 2.06756 A12 2.16580 0.00032 0.00000 0.00404 0.00402 2.16981 A13 2.04670 -0.00009 0.00000 -0.00114 -0.00114 2.04556 A14 2.21204 0.00041 0.00000 0.00213 0.00214 2.21418 A15 2.00772 0.00038 0.00000 0.00180 0.00180 2.00951 A16 2.06342 -0.00079 0.00000 -0.00393 -0.00394 2.05949 A17 2.03077 0.00134 0.00000 0.00085 0.00085 2.03162 A18 2.11313 -0.00005 0.00000 0.00251 0.00248 2.11561 A19 2.13899 -0.00129 0.00000 -0.00310 -0.00313 2.13586 D1 0.23778 0.00093 0.00000 -0.05363 -0.05437 0.18340 D2 -2.94004 0.00087 0.00000 -0.04220 -0.04294 -2.98298 D3 2.82181 0.00074 0.00000 0.11402 0.11475 2.93656 D4 -0.35601 0.00068 0.00000 0.12544 0.12619 -0.22982 D5 -3.13379 -0.00011 0.00000 -0.00354 -0.00354 -3.13734 D6 0.00990 0.00007 0.00000 -0.00097 -0.00097 0.00893 D7 0.02060 -0.00040 0.00000 -0.01320 -0.01321 0.00739 D8 -3.11889 -0.00022 0.00000 -0.01063 -0.01063 -3.12952 D9 3.09761 0.00003 0.00000 0.01364 0.01362 3.11123 D10 -0.01023 0.00007 0.00000 0.00288 0.00289 -0.00734 D11 -0.05767 0.00033 0.00000 0.02396 0.02395 -0.03372 D12 3.11767 0.00038 0.00000 0.01321 0.01322 3.13089 D13 3.14042 0.00005 0.00000 0.00079 0.00078 3.14120 D14 -0.00352 -0.00015 0.00000 -0.00207 -0.00207 -0.00559 D15 -0.00173 0.00009 0.00000 0.00333 0.00333 0.00160 D16 3.13723 0.00016 0.00000 0.00234 0.00234 3.13957 D17 -3.10143 -0.00008 0.00000 -0.01301 -0.01304 -3.11447 D18 0.01496 0.00012 0.00000 -0.00201 -0.00201 0.01295 D19 0.00438 -0.00014 0.00000 -0.00176 -0.00176 0.00262 D20 3.12077 0.00006 0.00000 0.00925 0.00927 3.13004 D21 0.00145 0.00007 0.00000 -0.00134 -0.00134 0.00011 D22 -3.11453 -0.00016 0.00000 -0.01261 -0.01260 -3.12713 D23 -3.13744 -0.00001 0.00000 -0.00033 -0.00033 -3.13777 D24 0.02977 -0.00024 0.00000 -0.01160 -0.01159 0.01817 Item Value Threshold Converged? Maximum Force 0.008322 0.002500 NO RMS Force 0.001739 0.001667 NO Maximum Displacement 0.113213 0.010000 NO RMS Displacement 0.020263 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.604490 0.000000 3 N 2.271826 2.336066 0.000000 4 N 2.314782 4.182139 2.384581 0.000000 5 C 1.220610 3.696429 1.440321 1.367610 0.000000 6 C 3.538530 1.361503 1.357257 2.823231 2.480400 7 C 3.465632 3.664520 2.635972 1.320518 2.309361 8 C 4.031181 2.432492 2.344442 2.439773 2.816512 9 H 4.691068 1.008201 2.556023 4.745657 3.995479 10 H 5.504179 1.007486 3.237562 4.787972 4.512870 11 H 2.409126 2.553998 1.012648 3.264555 2.068430 12 H 4.342150 4.562176 3.724390 2.037050 3.272799 13 H 5.113033 2.725076 3.339938 3.406221 3.897456 6 7 8 9 10 6 C 0.000000 7 C 2.376620 0.000000 8 C 1.389337 1.406971 0.000000 9 H 2.070004 4.445062 3.334691 0.000000 10 H 2.046374 4.030365 2.652508 1.714945 0.000000 11 H 2.072554 3.645530 3.279674 2.360983 3.543478 12 H 3.360685 1.088449 2.145273 5.413884 4.767564 13 H 2.158523 2.186485 1.082022 3.720332 2.532135 11 12 13 11 H 0.000000 12 H 4.733499 0.000000 13 H 4.204975 2.497864 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.230592 -1.163556 -0.000509 2 7 0 -2.362282 -0.838712 -0.036668 3 7 0 -0.027851 -0.917344 0.001483 4 7 0 1.395950 0.995512 0.003374 5 6 0 1.304003 -0.368999 -0.000561 6 6 0 -1.169429 -0.183228 -0.003013 7 6 0 0.279464 1.700653 0.002172 8 6 0 -1.035267 1.199615 -0.001032 9 1 0 -2.410881 -1.836448 0.099828 10 1 0 -3.206402 -0.317695 0.139489 11 1 0 -0.053463 -1.929635 0.009626 12 1 0 0.414713 2.780653 0.007450 13 1 0 -1.902042 1.847131 -0.015046 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8985937 1.9791413 1.3130450 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.3261319273 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917416508 A.U. after 12 cycles Convg = 0.6256D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004497929 RMS 0.000876256 Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.10D-01 RLast= 1.94D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00131 0.01324 0.02587 0.02639 0.02768 Eigenvalues --- 0.02852 0.02909 0.03016 0.03270 0.06789 Eigenvalues --- 0.15269 0.15982 0.16001 0.16089 0.17052 Eigenvalues --- 0.21136 0.22903 0.23530 0.24652 0.24992 Eigenvalues --- 0.39275 0.39659 0.49086 0.50224 0.54452 Eigenvalues --- 0.55128 0.59372 0.61123 0.61248 0.64538 Eigenvalues --- 0.72992 0.83924 1.538751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.94550 0.05450 Cosine: 0.969 > 0.500 Length: 1.031 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.03628268 RMS(Int)= 0.01071020 Iteration 2 RMS(Cart)= 0.00990246 RMS(Int)= 0.00530993 Iteration 3 RMS(Cart)= 0.00028379 RMS(Int)= 0.00530263 Iteration 4 RMS(Cart)= 0.00000741 RMS(Int)= 0.00530263 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00530263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30662 -0.00224 0.00006 0.00580 0.00585 2.31247 R2 2.57287 0.00147 -0.00001 0.02412 0.02411 2.59698 R3 1.90522 0.00063 -0.00002 0.01432 0.01430 1.91952 R4 1.90387 0.00078 -0.00003 0.01445 0.01441 1.91829 R5 2.72181 0.00034 0.00012 -0.02504 -0.02494 2.69687 R6 2.56484 -0.00014 -0.00008 0.01392 0.01384 2.57869 R7 1.91363 0.00083 -0.00006 0.01097 0.01091 1.92454 R8 2.58441 0.00450 -0.00030 0.01088 0.01053 2.59494 R9 2.49542 -0.00175 0.00009 -0.00030 -0.00022 2.49520 R10 2.62547 -0.00084 0.00007 -0.00356 -0.00345 2.62201 R11 2.65879 0.00044 -0.00008 0.01064 0.01059 2.66938 R12 2.05687 0.00195 -0.00014 0.01082 0.01068 2.06755 R13 2.04472 0.00054 -0.00006 0.01303 0.01297 2.05769 A1 2.11219 -0.00051 -0.00055 -0.04164 -0.06083 2.05136 A2 2.07232 0.00019 -0.00060 -0.04026 -0.05979 2.01253 A3 2.03501 -0.00002 -0.00060 -0.04638 -0.07226 1.96274 A4 2.17953 0.00009 -0.00005 0.00758 0.00747 2.18700 A5 1.98665 -0.00028 0.00005 -0.00470 -0.00463 1.98203 A6 2.11700 0.00019 -0.00000 -0.00291 -0.00290 2.11410 A7 2.06682 -0.00055 0.00009 -0.00685 -0.00690 2.05992 A8 2.04219 0.00091 -0.00011 0.00272 0.00255 2.04474 A9 2.21235 -0.00033 0.00010 -0.00518 -0.00513 2.20722 A10 2.02864 -0.00059 0.00001 0.00234 0.00214 2.03078 A11 2.06756 -0.00020 0.00007 -0.00780 -0.00784 2.05972 A12 2.16981 0.00015 -0.00010 0.01132 0.01110 2.18091 A13 2.04556 0.00005 0.00003 -0.00406 -0.00412 2.04144 A14 2.21418 0.00020 -0.00005 0.00469 0.00457 2.21874 A15 2.00951 0.00026 -0.00005 -0.00365 -0.00372 2.00580 A16 2.05949 -0.00047 0.00010 -0.00109 -0.00101 2.05848 A17 2.03162 0.00079 -0.00002 -0.00389 -0.00389 2.02772 A18 2.11561 0.00004 -0.00006 -0.00372 -0.00380 2.11181 A19 2.13586 -0.00082 0.00008 0.00752 0.00758 2.14344 D1 0.18340 0.00097 0.00137 0.25282 0.24665 0.43006 D2 -2.98298 0.00091 0.00108 0.22568 0.21914 -2.76384 D3 2.93656 -0.00003 -0.00288 -0.13222 -0.12749 2.80907 D4 -0.22982 -0.00008 -0.00317 -0.15937 -0.15500 -0.38483 D5 -3.13734 0.00006 0.00009 0.00762 0.00772 -3.12962 D6 0.00893 -0.00005 0.00002 0.03276 0.03289 0.04182 D7 0.00739 -0.00012 0.00033 0.01520 0.01554 0.02294 D8 -3.12952 -0.00024 0.00027 0.04034 0.04071 -3.08881 D9 3.11123 0.00001 -0.00034 -0.03687 -0.03707 3.07416 D10 -0.00734 0.00006 -0.00007 -0.01189 -0.01199 -0.01933 D11 -0.03372 0.00021 -0.00060 -0.04498 -0.04545 -0.07917 D12 3.13089 0.00026 -0.00033 -0.02001 -0.02037 3.11052 D13 3.14120 -0.00010 -0.00002 -0.00694 -0.00694 3.13426 D14 -0.00559 0.00003 0.00005 -0.03486 -0.03476 -0.04036 D15 0.00160 -0.00002 -0.00008 0.02051 0.02036 0.02197 D16 3.13957 0.00006 -0.00006 0.00390 0.00379 -3.13982 D17 -3.11447 0.00001 0.00033 0.02146 0.02188 -3.09259 D18 0.01295 0.00010 0.00005 0.01457 0.01470 0.02765 D19 0.00262 -0.00005 0.00004 -0.00542 -0.00543 -0.00281 D20 3.13004 0.00004 -0.00023 -0.01231 -0.01261 3.11743 D21 0.00011 0.00003 0.00003 0.00117 0.00113 0.00124 D22 -3.12713 -0.00006 0.00032 0.00824 0.00856 -3.11857 D23 -3.13777 -0.00005 0.00001 0.01821 0.01815 -3.11962 D24 0.01817 -0.00015 0.00029 0.02528 0.02558 0.04375 Item Value Threshold Converged? Maximum Force 0.004498 0.002500 NO RMS Force 0.000876 0.001667 YES Maximum Displacement 0.201682 0.010000 NO RMS Displacement 0.041810 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.606863 0.000000 3 N 2.264561 2.347815 0.000000 4 N 2.319584 4.198319 2.379551 0.000000 5 C 1.223707 3.699220 1.427121 1.373185 0.000000 6 C 3.542190 1.374260 1.364582 2.828214 2.479872 7 C 3.467602 3.682014 2.630021 1.320401 2.309311 8 C 4.037467 2.449250 2.346149 2.447501 2.819577 9 H 4.665696 1.015766 2.542429 4.719454 3.965279 10 H 5.480953 1.015113 3.222060 4.773088 4.488176 11 H 2.397872 2.560708 1.018422 3.263717 2.058112 12 H 4.348782 4.586601 3.723947 2.039143 3.278410 13 H 5.125960 2.742632 3.348132 3.421944 3.907348 6 7 8 9 10 6 C 0.000000 7 C 2.376971 0.000000 8 C 1.387510 1.412573 0.000000 9 H 2.052068 4.418374 3.312392 0.000000 10 H 2.027762 4.019270 2.641511 1.688191 0.000000 11 H 2.082343 3.645021 3.285746 2.353604 3.528248 12 H 3.365942 1.094102 2.154251 5.391746 4.764311 13 H 2.160331 2.201801 1.088885 3.704903 2.531194 11 12 13 11 H 0.000000 12 H 4.738263 0.000000 13 H 4.216639 2.516127 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.227335 -1.169596 -0.008393 2 7 0 -2.368143 -0.852251 -0.072096 3 7 0 -0.022327 -0.910602 0.005180 4 7 0 1.399796 0.997190 0.017817 5 6 0 1.299218 -0.372064 -0.007963 6 6 0 -1.172981 -0.177144 -0.005713 7 6 0 0.283073 1.701627 0.005258 8 6 0 -1.038829 1.203864 -0.007773 9 1 0 -2.386052 -1.809711 0.266624 10 1 0 -3.182859 -0.322107 0.220549 11 1 0 -0.046939 -1.928308 0.034378 12 1 0 0.422140 2.786670 0.025242 13 1 0 -1.913133 1.852169 -0.038807 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8779418 1.9768602 1.3106903 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.8122633877 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917362022 A.U. after 13 cycles Convg = 0.7109D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006224414 RMS 0.001977260 Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.47D-01 RLast= 4.19D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00647 0.01329 0.02588 0.02639 0.02773 Eigenvalues --- 0.02859 0.02908 0.03032 0.03271 0.06875 Eigenvalues --- 0.15309 0.15926 0.15987 0.16061 0.17041 Eigenvalues --- 0.21646 0.22892 0.23513 0.24673 0.24997 Eigenvalues --- 0.38863 0.40956 0.49092 0.50222 0.54206 Eigenvalues --- 0.55401 0.59313 0.61122 0.61250 0.64540 Eigenvalues --- 0.72495 0.84209 1.592611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.050 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.02125211 RMS(Int)= 0.00197613 Iteration 2 RMS(Cart)= 0.00147065 RMS(Int)= 0.00142106 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00142106 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31247 -0.00622 0.00000 -0.00434 -0.00434 2.30813 R2 2.59698 -0.00111 0.00000 -0.00957 -0.00957 2.58741 R3 1.91952 -0.00271 0.00000 -0.00594 -0.00594 1.91358 R4 1.91829 -0.00290 0.00000 -0.00599 -0.00599 1.91230 R5 2.69687 0.00462 0.00000 0.01114 0.01113 2.70800 R6 2.57869 -0.00581 0.00000 -0.00638 -0.00638 2.57231 R7 1.92454 -0.00390 0.00000 -0.00455 -0.00455 1.91998 R8 2.59494 0.00308 0.00000 0.00024 0.00023 2.59517 R9 2.49520 -0.00412 0.00000 -0.00194 -0.00195 2.49325 R10 2.62201 -0.00255 0.00000 -0.00017 -0.00016 2.62185 R11 2.66938 -0.00179 0.00000 -0.00406 -0.00406 2.66532 R12 2.06755 -0.00180 0.00000 -0.00299 -0.00299 2.06457 R13 2.05769 -0.00424 0.00000 -0.00572 -0.00572 2.05198 A1 2.05136 -0.00085 0.00000 0.04120 0.03568 2.08703 A2 2.01253 0.00048 0.00000 0.04195 0.03638 2.04891 A3 1.96274 0.00084 0.00000 0.04957 0.04305 2.00580 A4 2.18700 -0.00147 0.00000 -0.00329 -0.00331 2.18369 A5 1.98203 0.00092 0.00000 0.00175 0.00174 1.98377 A6 2.11410 0.00056 0.00000 0.00163 0.00162 2.11572 A7 2.05992 0.00044 0.00000 0.00248 0.00245 2.06237 A8 2.04474 0.00214 0.00000 0.00128 0.00126 2.04600 A9 2.20722 -0.00093 0.00000 0.00046 0.00044 2.20766 A10 2.03078 -0.00117 0.00000 -0.00133 -0.00138 2.02939 A11 2.05972 -0.00008 0.00000 0.00227 0.00225 2.06197 A12 2.18091 -0.00118 0.00000 -0.00366 -0.00370 2.17722 A13 2.04144 0.00126 0.00000 0.00196 0.00195 2.04339 A14 2.21874 -0.00100 0.00000 -0.00204 -0.00206 2.21668 A15 2.00580 0.00122 0.00000 0.00323 0.00323 2.00902 A16 2.05848 -0.00021 0.00000 -0.00105 -0.00106 2.05742 A17 2.02772 0.00197 0.00000 0.00284 0.00284 2.03057 A18 2.11181 0.00032 0.00000 0.00326 0.00324 2.11505 A19 2.14344 -0.00229 0.00000 -0.00596 -0.00597 2.13747 D1 0.43006 -0.00012 0.00000 -0.10648 -0.10798 0.32208 D2 -2.76384 -0.00009 0.00000 -0.09291 -0.09443 -2.85827 D3 2.80907 0.00084 0.00000 0.07935 0.08087 2.88994 D4 -0.38483 0.00087 0.00000 0.09293 0.09442 -0.29040 D5 -3.12962 0.00077 0.00000 -0.00265 -0.00264 -3.13226 D6 0.04182 -0.00089 0.00000 -0.01652 -0.01650 0.02532 D7 0.02294 0.00029 0.00000 -0.01185 -0.01184 0.01110 D8 -3.08881 -0.00136 0.00000 -0.02572 -0.02570 -3.11451 D9 3.07416 0.00028 0.00000 0.01933 0.01936 3.09352 D10 -0.01933 0.00032 0.00000 0.00702 0.00702 -0.01231 D11 -0.07917 0.00079 0.00000 0.02918 0.02921 -0.04996 D12 3.11052 0.00083 0.00000 0.01687 0.01687 3.12739 D13 3.13426 -0.00094 0.00000 0.00112 0.00115 3.13540 D14 -0.04036 0.00095 0.00000 0.01648 0.01649 -0.02387 D15 0.02197 -0.00064 0.00000 -0.00930 -0.00931 0.01266 D16 -3.13982 -0.00017 0.00000 -0.00123 -0.00123 -3.14105 D17 -3.09259 0.00006 0.00000 -0.01178 -0.01177 -3.10436 D18 0.02765 0.00017 0.00000 -0.00470 -0.00468 0.02297 D19 -0.00281 0.00006 0.00000 0.00167 0.00167 -0.00114 D20 3.11743 0.00017 0.00000 0.00875 0.00876 3.12619 D21 0.00124 0.00012 0.00000 -0.00038 -0.00040 0.00084 D22 -3.11857 -0.00002 0.00000 -0.00773 -0.00772 -3.12629 D23 -3.11962 -0.00037 0.00000 -0.00870 -0.00872 -3.12833 D24 0.04375 -0.00051 0.00000 -0.01605 -0.01603 0.02772 Item Value Threshold Converged? Maximum Force 0.006224 0.002500 NO RMS Force 0.001977 0.001667 NO Maximum Displacement 0.083347 0.010000 NO RMS Displacement 0.020808 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.606454 0.000000 3 N 2.268695 2.342157 0.000000 4 N 2.317932 4.192425 2.383674 0.000000 5 C 1.221412 3.698003 1.433012 1.373307 0.000000 6 C 3.540852 1.369198 1.361208 2.826603 2.480034 7 C 3.465979 3.675576 2.633426 1.319372 2.310235 8 C 4.033583 2.442334 2.344608 2.443398 2.817835 9 H 4.681808 1.012622 2.552706 4.738500 3.983242 10 H 5.499694 1.011946 3.235970 4.788516 4.507064 11 H 2.404653 2.556674 1.016011 3.266446 2.062632 12 H 4.347048 4.576723 3.725878 2.039032 3.278805 13 H 5.119202 2.737145 3.344354 3.413166 3.902611 6 7 8 9 10 6 C 0.000000 7 C 2.377170 0.000000 8 C 1.387424 1.410426 0.000000 9 H 2.066125 4.437571 3.328297 0.000000 10 H 2.042973 4.032275 2.652841 1.706778 0.000000 11 H 2.078205 3.646269 3.282518 2.359378 3.541504 12 H 3.363928 1.092521 2.150372 5.409089 4.772471 13 H 2.159667 2.193792 1.085859 3.718582 2.536654 11 12 13 11 H 0.000000 12 H 4.738247 0.000000 13 H 4.211731 2.504881 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.227971 -1.168624 -0.005430 2 7 0 -2.366778 -0.844012 -0.053692 3 7 0 -0.026360 -0.913893 0.003426 4 7 0 1.399634 0.996179 0.011647 5 6 0 1.300829 -0.373482 -0.003742 6 6 0 -1.171491 -0.178023 -0.004185 7 6 0 0.284411 1.701132 0.003787 8 6 0 -1.034967 1.202667 -0.004920 9 1 0 -2.403263 -1.824706 0.195931 10 1 0 -3.202747 -0.317085 0.164341 11 1 0 -0.053034 -1.929466 0.016741 12 1 0 0.421002 2.785009 0.016222 13 1 0 -1.903888 1.853557 -0.025110 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8855871 1.9772042 1.3111099 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.9764777945 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917636379 A.U. after 12 cycles Convg = 0.8395D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003499032 RMS 0.001119854 Step number 14 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.66D-01 RLast= 2.11D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00401 0.01225 0.02594 0.02638 0.02769 Eigenvalues --- 0.02859 0.02899 0.03118 0.03415 0.04657 Eigenvalues --- 0.15273 0.15970 0.15992 0.16083 0.16893 Eigenvalues --- 0.20871 0.22779 0.23416 0.24657 0.25397 Eigenvalues --- 0.35284 0.36581 0.48979 0.50268 0.53212 Eigenvalues --- 0.54704 0.59159 0.61117 0.61253 0.64675 Eigenvalues --- 0.71115 0.81253 1.122881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.99419 0.00581 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03338015 RMS(Int)= 0.00283386 Iteration 2 RMS(Cart)= 0.00265457 RMS(Int)= 0.00098704 Iteration 3 RMS(Cart)= 0.00001009 RMS(Int)= 0.00098698 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098698 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30813 -0.00350 0.00003 -0.00836 -0.00833 2.29980 R2 2.58741 -0.00191 0.00006 -0.00558 -0.00553 2.58188 R3 1.91358 -0.00202 0.00003 -0.00526 -0.00523 1.90835 R4 1.91230 -0.00203 0.00003 -0.00613 -0.00609 1.90621 R5 2.70800 0.00235 -0.00006 0.04382 0.04378 2.75178 R6 2.57231 -0.00287 0.00004 -0.02018 -0.02012 2.55219 R7 1.91998 -0.00197 0.00003 -0.00773 -0.00770 1.91228 R8 2.59517 0.00215 -0.00000 -0.01470 -0.01469 2.58048 R9 2.49325 -0.00223 0.00001 0.00156 0.00155 2.49480 R10 2.62185 -0.00136 0.00000 0.00386 0.00385 2.62570 R11 2.66532 -0.00089 0.00002 -0.01194 -0.01194 2.65338 R12 2.06457 -0.00072 0.00002 -0.00680 -0.00678 2.05779 R13 2.05198 -0.00215 0.00003 -0.00914 -0.00911 2.04286 A1 2.08703 -0.00089 -0.00021 -0.02842 -0.03210 2.05493 A2 2.04891 -0.00012 -0.00021 -0.02697 -0.03070 2.01821 A3 2.00580 0.00043 -0.00025 -0.02526 -0.03011 1.97569 A4 2.18369 -0.00072 0.00002 -0.00780 -0.00776 2.17593 A5 1.98377 0.00040 -0.00001 0.00148 0.00146 1.98523 A6 2.11572 0.00032 -0.00001 0.00632 0.00631 2.12203 A7 2.06237 0.00012 -0.00001 0.00703 0.00696 2.06933 A8 2.04600 0.00113 -0.00001 -0.00756 -0.00819 2.03782 A9 2.20766 -0.00042 -0.00000 0.01333 0.01268 2.22034 A10 2.02939 -0.00070 0.00001 -0.00479 -0.00540 2.02399 A11 2.06197 0.00000 -0.00001 0.00820 0.00815 2.07012 A12 2.17722 -0.00071 0.00002 -0.01261 -0.01260 2.16462 A13 2.04339 0.00070 -0.00001 0.00397 0.00391 2.04730 A14 2.21668 -0.00037 0.00001 -0.00244 -0.00253 2.21415 A15 2.00902 0.00060 -0.00002 0.00063 0.00060 2.00963 A16 2.05742 -0.00023 0.00001 0.00198 0.00198 2.05939 A17 2.03057 0.00098 -0.00002 0.00499 0.00489 2.03545 A18 2.11505 0.00022 -0.00002 0.00152 0.00150 2.11655 A19 2.13747 -0.00121 0.00003 -0.00670 -0.00666 2.13081 D1 0.32208 0.00076 0.00063 -0.00448 -0.00519 0.31689 D2 -2.85827 0.00075 0.00055 -0.01851 -0.01928 -2.87755 D3 2.88994 -0.00014 -0.00047 -0.16105 -0.16020 2.72974 D4 -0.29040 -0.00015 -0.00055 -0.17508 -0.17430 -0.46470 D5 -3.13226 0.00039 0.00002 0.02132 0.02106 -3.11120 D6 0.02532 -0.00045 0.00010 -0.04048 -0.04027 -0.01495 D7 0.01110 0.00008 0.00007 0.01888 0.01867 0.02977 D8 -3.11451 -0.00076 0.00015 -0.04291 -0.04266 3.12602 D9 3.09352 0.00012 -0.00011 -0.00096 -0.00123 3.09229 D10 -0.01231 0.00016 -0.00004 0.01237 0.01229 -0.00002 D11 -0.04996 0.00046 -0.00017 0.00164 0.00133 -0.04864 D12 3.12739 0.00050 -0.00010 0.01497 0.01485 -3.14094 D13 3.13540 -0.00046 -0.00001 -0.02191 -0.02238 3.11302 D14 -0.02387 0.00048 -0.00010 0.04619 0.04615 0.02228 D15 0.01266 -0.00031 0.00005 -0.02969 -0.02985 -0.01719 D16 -3.14105 -0.00007 0.00001 -0.01238 -0.01261 3.12953 D17 -3.10436 0.00006 0.00007 0.02191 0.02186 -3.08249 D18 0.02297 0.00014 0.00003 0.00765 0.00752 0.03049 D19 -0.00114 0.00004 -0.00001 0.00811 0.00803 0.00689 D20 3.12619 0.00011 -0.00005 -0.00616 -0.00631 3.11987 D21 0.00084 0.00004 0.00000 0.00078 0.00069 0.00153 D22 -3.12629 -0.00005 0.00004 0.01517 0.01508 -3.11120 D23 -3.12833 -0.00021 0.00005 -0.01694 -0.01698 3.13787 D24 0.02772 -0.00030 0.00009 -0.00255 -0.00258 0.02514 Item Value Threshold Converged? Maximum Force 0.003499 0.002500 NO RMS Force 0.001120 0.001667 YES Maximum Displacement 0.189559 0.010000 NO RMS Displacement 0.033454 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.612251 0.000000 3 N 2.279762 2.336199 0.000000 4 N 2.314311 4.188089 2.392990 0.000000 5 C 1.217004 3.710681 1.456178 1.365533 0.000000 6 C 3.537475 1.366273 1.350560 2.824837 2.486365 7 C 3.463920 3.666283 2.638731 1.320192 2.309008 8 C 4.026581 2.433459 2.340104 2.436890 2.816499 9 H 4.667373 1.009855 2.521105 4.717493 3.974645 10 H 5.465987 1.008722 3.195077 4.755298 4.481414 11 H 2.417094 2.557600 1.011935 3.270846 2.081148 12 H 4.341609 4.561891 3.727661 2.037229 3.272215 13 H 5.107166 2.723228 3.334149 3.400475 3.896168 6 7 8 9 10 6 C 0.000000 7 C 2.377108 0.000000 8 C 1.389463 1.404109 0.000000 9 H 2.042275 4.415402 3.308173 0.000000 10 H 2.019090 4.002996 2.633976 1.685192 0.000000 11 H 2.068717 3.647319 3.276570 2.335264 3.505131 12 H 3.361097 1.088933 2.143051 5.384435 4.743850 13 H 2.158375 2.180084 1.081037 3.700674 2.533495 11 12 13 11 H 0.000000 12 H 4.735886 0.000000 13 H 4.201001 2.490015 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.229473 -1.164363 -0.008066 2 7 0 -2.370399 -0.832935 -0.072750 3 7 0 -0.037175 -0.920591 0.006005 4 7 0 1.396989 0.995016 0.001212 5 6 0 1.309879 -0.367635 0.017799 6 6 0 -1.169667 -0.184799 -0.003000 7 6 0 0.280149 1.698987 0.002068 8 6 0 -1.031452 1.197770 -0.000760 9 1 0 -2.389198 -1.814428 0.164156 10 1 0 -3.163313 -0.322473 0.285351 11 1 0 -0.062381 -1.932212 0.004447 12 1 0 0.414383 2.779613 0.000280 13 1 0 -1.894631 1.848032 -0.027622 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9014175 1.9764955 1.3131114 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.3102470184 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917084985 A.U. after 13 cycles Convg = 0.4577D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006366112 RMS 0.001706764 Step number 15 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.90D+00 RLast= 2.69D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00267 0.01586 0.02583 0.02639 0.02749 Eigenvalues --- 0.02799 0.02859 0.02980 0.03158 0.05837 Eigenvalues --- 0.15253 0.15947 0.15988 0.16106 0.16484 Eigenvalues --- 0.21764 0.22958 0.23467 0.24677 0.25628 Eigenvalues --- 0.32866 0.40768 0.48887 0.50330 0.52285 Eigenvalues --- 0.55312 0.59122 0.61115 0.61145 0.64243 Eigenvalues --- 0.68646 0.78842 1.004211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.265 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.02147967 RMS(Int)= 0.00066875 Iteration 2 RMS(Cart)= 0.00068748 RMS(Int)= 0.00006766 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00006765 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29980 0.00113 0.00000 0.00355 0.00355 2.30336 R2 2.58188 0.00637 0.00000 0.00882 0.00882 2.59071 R3 1.90835 0.00200 0.00000 0.00486 0.00486 1.91321 R4 1.90621 0.00234 0.00000 0.00529 0.00529 1.91149 R5 2.75178 -0.00515 0.00000 -0.02644 -0.02643 2.72535 R6 2.55219 0.00391 0.00000 0.01173 0.01174 2.56392 R7 1.91228 0.00154 0.00000 0.00485 0.00485 1.91713 R8 2.58048 0.00477 0.00000 0.01316 0.01315 2.59364 R9 2.49480 -0.00083 0.00000 -0.00303 -0.00304 2.49176 R10 2.62570 -0.00117 0.00000 -0.00487 -0.00487 2.62083 R11 2.65338 0.00226 0.00000 0.00840 0.00840 2.66178 R12 2.05779 0.00162 0.00000 0.00535 0.00535 2.06314 R13 2.04286 0.00125 0.00000 0.00541 0.00541 2.04827 A1 2.05493 -0.00030 0.00000 0.00242 0.00239 2.05732 A2 2.01821 0.00137 0.00000 0.00505 0.00501 2.02322 A3 1.97569 -0.00002 0.00000 0.00252 0.00248 1.97816 A4 2.17593 0.00101 0.00000 0.00470 0.00469 2.18062 A5 1.98523 -0.00062 0.00000 -0.00087 -0.00087 1.98436 A6 2.12203 -0.00038 0.00000 -0.00383 -0.00383 2.11820 A7 2.06933 -0.00035 0.00000 -0.00421 -0.00425 2.06508 A8 2.03782 0.00109 0.00000 0.00782 0.00762 2.04544 A9 2.22034 -0.00077 0.00000 -0.00897 -0.00917 2.21117 A10 2.02399 -0.00017 0.00000 0.00275 0.00253 2.02653 A11 2.07012 0.00031 0.00000 -0.00594 -0.00594 2.06418 A12 2.16462 0.00004 0.00000 0.00791 0.00791 2.17253 A13 2.04730 -0.00034 0.00000 -0.00186 -0.00187 2.04543 A14 2.21415 -0.00003 0.00000 0.00109 0.00105 2.21521 A15 2.00963 0.00024 0.00000 0.00109 0.00109 2.01072 A16 2.05939 -0.00020 0.00000 -0.00214 -0.00214 2.05725 A17 2.03545 -0.00008 0.00000 -0.00195 -0.00198 2.03347 A18 2.11655 0.00002 0.00000 0.00034 0.00033 2.11688 A19 2.13081 0.00007 0.00000 0.00187 0.00187 2.13268 D1 0.31689 0.00032 0.00000 0.05789 0.05788 0.37477 D2 -2.87755 0.00043 0.00000 0.06030 0.06029 -2.81726 D3 2.72974 0.00171 0.00000 0.07212 0.07213 2.80187 D4 -0.46470 0.00182 0.00000 0.07452 0.07454 -0.39016 D5 -3.11120 -0.00183 0.00000 -0.00986 -0.00998 -3.12118 D6 -0.01495 0.00148 0.00000 0.02486 0.02490 0.00995 D7 0.02977 -0.00215 0.00000 -0.01587 -0.01599 0.01378 D8 3.12602 0.00117 0.00000 0.01886 0.01889 -3.13828 D9 3.09229 -0.00030 0.00000 -0.00480 -0.00484 3.08745 D10 -0.00002 -0.00042 0.00000 -0.00735 -0.00738 -0.00740 D11 -0.04864 0.00004 0.00000 0.00165 0.00160 -0.04703 D12 -3.14094 -0.00008 0.00000 -0.00090 -0.00094 3.14130 D13 3.11302 0.00211 0.00000 0.01097 0.01074 3.12376 D14 0.02228 -0.00166 0.00000 -0.02852 -0.02850 -0.00622 D15 -0.01719 0.00099 0.00000 0.01821 0.01812 0.00093 D16 3.12953 0.00081 0.00000 0.00838 0.00829 3.13782 D17 -3.08249 -0.00051 0.00000 -0.00767 -0.00771 -3.09020 D18 0.03049 -0.00004 0.00000 0.00251 0.00247 0.03296 D19 0.00689 -0.00038 0.00000 -0.00541 -0.00544 0.00145 D20 3.11987 0.00009 0.00000 0.00477 0.00473 3.12461 D21 0.00153 0.00013 0.00000 0.00025 0.00022 0.00175 D22 -3.11120 -0.00034 0.00000 -0.00999 -0.01002 -3.12123 D23 3.13787 0.00032 0.00000 0.01034 0.01029 -3.13502 D24 0.02514 -0.00016 0.00000 0.00009 0.00005 0.02519 Item Value Threshold Converged? Maximum Force 0.006366 0.002500 NO RMS Force 0.001707 0.001667 NO Maximum Displacement 0.105269 0.010000 NO RMS Displacement 0.021511 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.611451 0.000000 3 N 2.274278 2.341409 0.000000 4 N 2.317008 4.193480 2.388723 0.000000 5 C 1.218884 3.704967 1.442191 1.372494 0.000000 6 C 3.539955 1.370942 1.356770 2.825882 2.482346 7 C 3.464690 3.674842 2.636197 1.318583 2.310734 8 C 4.030032 2.440396 2.341836 2.440111 2.817051 9 H 4.672603 1.012426 2.534378 4.722347 3.972886 10 H 5.482356 1.011519 3.214966 4.768851 4.491507 11 H 2.411977 2.557396 1.014503 3.270089 2.070046 12 H 4.345878 4.573296 3.727942 2.038812 3.278723 13 H 5.113587 2.733681 3.339732 3.406476 3.899716 6 7 8 9 10 6 C 0.000000 7 C 2.377255 0.000000 8 C 1.386886 1.408553 0.000000 9 H 2.049976 4.420063 3.310797 0.000000 10 H 2.028562 4.014308 2.638471 1.691051 0.000000 11 H 2.074327 3.647524 3.279140 2.347870 3.523834 12 H 3.362816 1.091765 2.147978 5.389929 4.753766 13 H 2.158633 2.187617 1.083898 3.703647 2.530230 11 12 13 11 H 0.000000 12 H 4.738912 0.000000 13 H 4.206915 2.496996 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.229168 -1.166460 -0.007570 2 7 0 -2.370351 -0.840673 -0.068946 3 7 0 -0.031358 -0.917049 0.005013 4 7 0 1.398489 0.996461 0.008876 5 6 0 1.304192 -0.372787 0.005832 6 6 0 -1.170665 -0.180352 -0.004056 7 6 0 0.283469 1.700281 0.003568 8 6 0 -1.033109 1.199696 -0.004066 9 1 0 -2.393200 -1.810436 0.220958 10 1 0 -3.181426 -0.314341 0.228212 11 1 0 -0.058328 -1.931193 0.005825 12 1 0 0.417522 2.783766 0.010057 13 1 0 -1.898693 1.851681 -0.026758 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8911829 1.9759354 1.3115854 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.0593555023 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917703152 A.U. after 12 cycles Convg = 0.9430D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002035181 RMS 0.000557690 Step number 16 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.50D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00714 0.01274 0.02303 0.02604 0.02638 Eigenvalues --- 0.02775 0.02858 0.02936 0.03137 0.05707 Eigenvalues --- 0.15077 0.15861 0.15994 0.16023 0.16176 Eigenvalues --- 0.21952 0.22914 0.23564 0.24642 0.25419 Eigenvalues --- 0.30201 0.42538 0.48495 0.50308 0.50421 Eigenvalues --- 0.55719 0.59085 0.60682 0.61127 0.62574 Eigenvalues --- 0.65971 0.78002 0.955701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.053 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.44969 -0.92579 -0.08289 -0.44101 Cosine: 0.530 > 0.500 Length: 1.988 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02069080 RMS(Int)= 0.00063953 Iteration 2 RMS(Cart)= 0.00063303 RMS(Int)= 0.00015952 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00015952 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30336 -0.00107 -0.00113 0.00007 -0.00106 2.30230 R2 2.59071 0.00117 0.00568 -0.00186 0.00382 2.59453 R3 1.91321 -0.00042 0.00169 -0.00197 -0.00029 1.91292 R4 1.91149 -0.00038 0.00183 -0.00225 -0.00042 1.91107 R5 2.72535 -0.00116 -0.01047 -0.00444 -0.01490 2.71045 R6 2.56392 0.00002 0.00366 -0.00029 0.00339 2.56732 R7 1.91713 -0.00065 0.00099 -0.00194 -0.00095 1.91618 R8 2.59364 0.00204 0.01148 -0.00097 0.01049 2.60413 R9 2.49176 -0.00113 -0.00445 -0.00047 -0.00494 2.48682 R10 2.62083 -0.00097 -0.00511 -0.00079 -0.00589 2.61494 R11 2.66178 0.00039 0.00413 0.00054 0.00465 2.66643 R12 2.06314 -0.00021 0.00289 -0.00276 0.00013 2.06326 R13 2.04827 -0.00076 0.00054 -0.00211 -0.00157 2.04670 A1 2.05732 -0.00032 0.00237 -0.00185 0.00010 2.05741 A2 2.02322 0.00040 0.00722 -0.00454 0.00225 2.02547 A3 1.97816 0.00026 0.00680 -0.00040 0.00584 1.98401 A4 2.18062 0.00003 0.00127 -0.00079 0.00041 2.18102 A5 1.98436 0.00002 0.00027 0.00200 0.00214 1.98650 A6 2.11820 -0.00004 -0.00154 -0.00127 -0.00292 2.11527 A7 2.06508 -0.00002 -0.00143 0.00061 -0.00088 2.06420 A8 2.04544 0.00071 0.00731 0.00010 0.00706 2.05250 A9 2.21117 -0.00044 -0.00646 -0.00092 -0.00772 2.20344 A10 2.02653 -0.00026 0.00023 0.00082 0.00071 2.02724 A11 2.06418 0.00001 -0.00334 -0.00177 -0.00513 2.05905 A12 2.17253 -0.00026 0.00324 0.00028 0.00351 2.17604 A13 2.04543 0.00026 0.00020 0.00153 0.00175 2.04718 A14 2.21521 -0.00024 -0.00070 -0.00096 -0.00174 2.21347 A15 2.01072 0.00032 0.00332 0.00018 0.00350 2.01421 A16 2.05725 -0.00009 -0.00254 0.00077 -0.00177 2.05548 A17 2.03347 0.00022 0.00094 -0.00122 -0.00034 2.03313 A18 2.11688 0.00016 0.00270 0.00093 0.00359 2.12048 A19 2.13268 -0.00038 -0.00342 0.00034 -0.00311 2.12957 D1 0.37477 0.00028 0.03357 0.02178 0.05520 0.42997 D2 -2.81726 0.00035 0.03566 0.02289 0.05839 -2.75887 D3 2.80187 0.00086 0.05630 0.01236 0.06882 2.87069 D4 -0.39016 0.00093 0.05838 0.01347 0.07201 -0.31815 D5 -3.12118 -0.00057 -0.00460 -0.00076 -0.00552 -3.12670 D6 0.00995 0.00037 0.00772 0.00023 0.00802 0.01797 D7 0.01378 -0.00088 -0.01862 -0.01013 -0.02893 -0.01516 D8 -3.13828 0.00006 -0.00630 -0.00914 -0.01540 3.12951 D9 3.08745 -0.00004 0.00087 0.00031 0.00115 3.08859 D10 -0.00740 -0.00009 -0.00117 -0.00069 -0.00188 -0.00928 D11 -0.04703 0.00029 0.01590 0.01035 0.02617 -0.02086 D12 3.14130 0.00024 0.01386 0.00935 0.02315 -3.11874 D13 3.12376 0.00063 0.00435 0.00041 0.00445 3.12821 D14 -0.00622 -0.00043 -0.00987 -0.00069 -0.01053 -0.01675 D15 0.00093 0.00025 0.00653 0.00176 0.00816 0.00909 D16 3.13782 0.00027 0.00487 0.00043 0.00517 -3.14019 D17 -3.09020 -0.00018 -0.00491 0.00049 -0.00448 -3.09468 D18 0.03296 0.00004 0.00545 0.00384 0.00925 0.04221 D19 0.00145 -0.00012 -0.00294 0.00151 -0.00149 -0.00004 D20 3.12461 0.00011 0.00742 0.00486 0.01224 3.13685 D21 0.00175 0.00005 0.00050 -0.00220 -0.00176 -0.00001 D22 -3.12123 -0.00019 -0.01003 -0.00559 -0.01565 -3.13688 D23 -3.13502 0.00002 0.00218 -0.00083 0.00127 -3.13375 D24 0.02519 -0.00022 -0.00835 -0.00422 -0.01261 0.01257 Item Value Threshold Converged? Maximum Force 0.002035 0.002500 YES RMS Force 0.000558 0.001667 YES Maximum Displacement 0.101185 0.010000 NO RMS Displacement 0.020702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.608564 0.000000 3 N 2.271716 2.341083 0.000000 4 N 2.317057 4.192488 2.387175 0.000000 5 C 1.218325 3.698168 1.434307 1.378048 0.000000 6 C 3.538710 1.372964 1.358565 2.823007 2.477142 7 C 3.463182 3.677826 2.636713 1.315967 2.312700 8 C 4.028814 2.441667 2.341938 2.438953 2.815595 9 H 4.677500 1.012274 2.541043 4.720294 3.969947 10 H 5.489031 1.011296 3.223306 4.770325 4.492874 11 H 2.413067 2.551371 1.013998 3.270113 2.063996 12 H 4.346020 4.575605 3.728526 2.038806 3.283135 13 H 5.111647 2.738806 3.340436 3.403294 3.897497 6 7 8 9 10 6 C 0.000000 7 C 2.376460 0.000000 8 C 1.383767 1.411016 0.000000 9 H 2.051730 4.417456 3.304661 0.000000 10 H 2.031576 4.015307 2.634260 1.693980 0.000000 11 H 2.073881 3.647654 3.277068 2.358853 3.531661 12 H 3.360970 1.091831 2.149109 5.384551 4.751166 13 H 2.157254 2.187320 1.083067 3.696536 2.521764 11 12 13 11 H 0.000000 12 H 4.739199 0.000000 13 H 4.205358 2.494401 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.228975 -1.165155 -0.006289 2 7 0 -2.368064 -0.844850 -0.065364 3 7 0 -0.029106 -0.916832 0.003648 4 7 0 1.397194 0.997380 0.011969 5 6 0 1.299807 -0.377182 0.001376 6 6 0 -1.169326 -0.178233 -0.004719 7 6 0 0.285210 1.701080 0.003764 8 6 0 -1.033367 1.198839 -0.004885 9 1 0 -2.397032 -1.798502 0.272880 10 1 0 -3.189227 -0.304554 0.172314 11 1 0 -0.059590 -1.930190 -0.015579 12 1 0 0.416700 2.784938 0.011378 13 1 0 -1.896766 1.852642 -0.015675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8892682 1.9784170 1.3124393 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1495908132 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917877774 A.U. after 11 cycles Convg = 0.6550D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001404955 RMS 0.000251274 Step number 17 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 1.43D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00562 0.00988 0.02074 0.02600 0.02641 Eigenvalues --- 0.02775 0.02858 0.02923 0.03141 0.05642 Eigenvalues --- 0.15154 0.15912 0.15971 0.16032 0.16269 Eigenvalues --- 0.21382 0.23199 0.23553 0.24626 0.25580 Eigenvalues --- 0.31971 0.40659 0.48539 0.50113 0.52142 Eigenvalues --- 0.55208 0.59244 0.60878 0.61196 0.61739 Eigenvalues --- 0.67682 0.76194 0.948871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.437 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.47910 -0.69768 0.21858 Cosine: 0.860 > 0.500 Length: 1.221 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00994616 RMS(Int)= 0.00012351 Iteration 2 RMS(Cart)= 0.00011759 RMS(Int)= 0.00003049 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30230 -0.00010 -0.00128 -0.00034 -0.00162 2.30068 R2 2.59453 -0.00062 -0.00010 0.00089 0.00079 2.59532 R3 1.91292 -0.00041 -0.00120 0.00051 -0.00069 1.91223 R4 1.91107 -0.00040 -0.00136 0.00059 -0.00077 1.91030 R5 2.71045 0.00140 -0.00136 0.00421 0.00286 2.71330 R6 2.56732 -0.00020 -0.00094 0.00039 -0.00054 2.56677 R7 1.91618 -0.00020 -0.00152 0.00085 -0.00067 1.91551 R8 2.60413 -0.00014 0.00215 0.00121 0.00336 2.60749 R9 2.48682 0.00022 -0.00170 0.00037 -0.00134 2.48547 R10 2.61494 0.00023 -0.00176 0.00055 -0.00121 2.61373 R11 2.66643 -0.00001 0.00039 0.00054 0.00092 2.66736 R12 2.06326 -0.00017 -0.00111 0.00124 0.00013 2.06339 R13 2.04670 -0.00017 -0.00193 0.00103 -0.00090 2.04580 A1 2.05741 -0.00002 -0.00048 -0.00218 -0.00266 2.05476 A2 2.02547 0.00001 -0.00002 -0.00172 -0.00174 2.02373 A3 1.98401 0.00001 0.00226 -0.00343 -0.00117 1.98283 A4 2.18102 -0.00004 -0.00083 0.00084 -0.00004 2.18098 A5 1.98650 0.00005 0.00122 -0.00097 0.00014 1.98664 A6 2.11527 -0.00001 -0.00056 -0.00010 -0.00077 2.11451 A7 2.06420 0.00003 0.00051 -0.00061 -0.00009 2.06410 A8 2.05250 0.00004 0.00172 0.00002 0.00179 2.05428 A9 2.20344 0.00015 -0.00170 0.00101 -0.00063 2.20281 A10 2.02724 -0.00018 -0.00021 -0.00102 -0.00115 2.02609 A11 2.05905 0.00006 -0.00116 0.00007 -0.00110 2.05795 A12 2.17604 -0.00003 -0.00005 0.00072 0.00065 2.17669 A13 2.04718 -0.00003 0.00125 -0.00078 0.00049 2.04767 A14 2.21347 0.00014 -0.00106 0.00145 0.00040 2.21386 A15 2.01421 -0.00009 0.00144 -0.00082 0.00062 2.01483 A16 2.05548 -0.00005 -0.00038 -0.00063 -0.00100 2.05448 A17 2.03313 0.00009 0.00027 0.00017 0.00044 2.03357 A18 2.12048 -0.00005 0.00165 -0.00030 0.00133 2.12181 A19 2.12957 -0.00004 -0.00190 0.00014 -0.00177 2.12780 D1 0.42997 0.00021 0.01379 0.01586 0.02965 0.45962 D2 -2.75887 0.00024 0.01480 0.01602 0.03081 -2.72806 D3 2.87069 0.00022 0.01720 0.00429 0.02150 2.89218 D4 -0.31815 0.00025 0.01821 0.00445 0.02266 -0.29549 D5 -3.12670 0.00000 -0.00046 -0.00085 -0.00127 -3.12797 D6 0.01797 -0.00008 -0.00160 -0.00274 -0.00435 0.01361 D7 -0.01516 -0.00018 -0.01037 -0.00997 -0.02030 -0.03546 D8 3.12951 -0.00027 -0.01151 -0.01186 -0.02338 3.10612 D9 3.08859 0.00005 0.00161 0.00083 0.00246 3.09105 D10 -0.00928 0.00002 0.00071 0.00065 0.00138 -0.00791 D11 -0.02086 0.00024 0.01219 0.01059 0.02279 0.00193 D12 -3.11874 0.00022 0.01129 0.01041 0.02171 -3.09703 D13 3.12821 -0.00000 -0.00022 0.00048 0.00033 3.12855 D14 -0.01675 0.00009 0.00118 0.00255 0.00372 -0.01304 D15 0.00909 -0.00004 -0.00005 -0.00050 -0.00052 0.00857 D16 -3.14019 0.00000 0.00067 0.00017 0.00088 -3.13932 D17 -3.09468 0.00000 -0.00046 0.00128 0.00082 -3.09386 D18 0.04221 0.00005 0.00389 0.00320 0.00712 0.04933 D19 -0.00004 0.00003 0.00048 0.00146 0.00194 0.00190 D20 3.13685 0.00008 0.00483 0.00338 0.00824 -3.13810 D21 -0.00001 -0.00002 -0.00089 -0.00163 -0.00251 -0.00253 D22 -3.13688 -0.00007 -0.00531 -0.00356 -0.00884 3.13747 D23 -3.13375 -0.00006 -0.00164 -0.00232 -0.00395 -3.13770 D24 0.01257 -0.00010 -0.00605 -0.00425 -0.01028 0.00229 Item Value Threshold Converged? Maximum Force 0.001405 0.002500 YES RMS Force 0.000251 0.001667 YES Maximum Displacement 0.045265 0.010000 NO RMS Displacement 0.009945 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.609860 0.000000 3 N 2.273551 2.340421 0.000000 4 N 2.317543 4.193642 2.389111 0.000000 5 C 1.217466 3.699270 1.435818 1.379825 0.000000 6 C 3.539716 1.373382 1.358278 2.823750 2.478215 7 C 3.462845 3.678650 2.637331 1.315256 2.313569 8 C 4.028859 2.441886 2.341497 2.439004 2.816396 9 H 4.682272 1.011910 2.542934 4.720006 3.972070 10 H 5.491125 1.010888 3.223593 4.769730 4.494045 11 H 2.416216 2.549162 1.013645 3.271830 2.065166 12 H 4.346274 4.575750 3.729223 2.038633 3.284559 13 H 5.111222 2.740315 3.339959 3.401998 3.897777 6 7 8 9 10 6 C 0.000000 7 C 2.376661 0.000000 8 C 1.383127 1.411504 0.000000 9 H 2.050220 4.414223 3.299510 0.000000 10 H 2.030554 4.013063 2.630479 1.692683 0.000000 11 H 2.072892 3.647545 3.275698 2.366836 3.533215 12 H 3.360656 1.091900 2.148963 5.379795 4.747338 13 H 2.157066 2.186316 1.082591 3.690028 2.516903 11 12 13 11 H 0.000000 12 H 4.739182 0.000000 13 H 4.204092 2.492046 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.229970 -1.164664 -0.004724 2 7 0 -2.368433 -0.845555 -0.065260 3 7 0 -0.030105 -0.917591 0.002557 4 7 0 1.397424 0.998118 0.011038 5 6 0 1.300578 -0.378279 0.002598 6 6 0 -1.169544 -0.178309 -0.005054 7 6 0 0.285618 1.700774 0.003181 8 6 0 -1.033324 1.198093 -0.003670 9 1 0 -2.400550 -1.789680 0.297450 10 1 0 -3.190212 -0.299336 0.154330 11 1 0 -0.061615 -1.929988 -0.036635 12 1 0 0.415828 2.784870 0.008149 13 1 0 -1.895374 1.852973 -0.006173 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8895962 1.9771725 1.3119839 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1052473944 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -394.917908831 A.U. after 11 cycles Convg = 0.7230D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001126456 RMS 0.000244891 Step number 18 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 7.20D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00452 0.00798 0.02011 0.02597 0.02646 Eigenvalues --- 0.02777 0.02859 0.02919 0.03147 0.05717 Eigenvalues --- 0.15227 0.15953 0.15978 0.16086 0.16462 Eigenvalues --- 0.21434 0.22838 0.23490 0.24644 0.25726 Eigenvalues --- 0.32693 0.39031 0.48887 0.50276 0.53265 Eigenvalues --- 0.55154 0.59186 0.61114 0.61291 0.63895 Eigenvalues --- 0.71886 0.76112 0.988011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.336 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.24477 -0.22217 -0.03435 0.01175 Cosine: 0.959 > 0.500 Length: 1.026 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00418847 RMS(Int)= 0.00002187 Iteration 2 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30068 0.00061 -0.00046 0.00071 0.00025 2.30092 R2 2.59532 -0.00054 0.00018 -0.00108 -0.00090 2.59441 R3 1.91223 0.00003 -0.00023 -0.00021 -0.00044 1.91179 R4 1.91030 0.00002 -0.00026 -0.00021 -0.00047 1.90983 R5 2.71330 0.00049 0.00067 0.00010 0.00078 2.71408 R6 2.56677 0.00013 -0.00019 0.00014 -0.00005 2.56672 R7 1.91551 0.00012 -0.00024 -0.00008 -0.00033 1.91519 R8 2.60749 -0.00113 0.00090 -0.00202 -0.00111 2.60638 R9 2.48547 0.00067 -0.00040 0.00086 0.00045 2.48593 R10 2.61373 0.00046 -0.00037 0.00081 0.00043 2.61417 R11 2.66736 -0.00015 0.00023 -0.00044 -0.00021 2.66715 R12 2.06339 -0.00018 -0.00003 -0.00074 -0.00076 2.06263 R13 2.04580 0.00017 -0.00032 -0.00001 -0.00032 2.04548 A1 2.05476 0.00010 -0.00068 0.00053 -0.00015 2.05461 A2 2.02373 -0.00005 -0.00043 -0.00013 -0.00056 2.02316 A3 1.98283 -0.00003 -0.00018 0.00021 0.00003 1.98286 A4 2.18098 -0.00003 -0.00006 -0.00035 -0.00042 2.18057 A5 1.98664 0.00008 0.00009 0.00076 0.00082 1.98746 A6 2.11451 -0.00005 -0.00021 -0.00053 -0.00077 2.11373 A7 2.06410 0.00010 0.00001 0.00037 0.00038 2.06448 A8 2.05428 -0.00034 0.00051 -0.00104 -0.00054 2.05375 A9 2.20281 0.00022 -0.00022 0.00060 0.00038 2.20319 A10 2.02609 0.00012 -0.00029 0.00044 0.00016 2.02625 A11 2.05795 -0.00001 -0.00032 -0.00016 -0.00048 2.05748 A12 2.17669 0.00011 0.00015 0.00019 0.00033 2.17702 A13 2.04767 -0.00010 0.00018 -0.00002 0.00017 2.04785 A14 2.21386 0.00004 0.00004 -0.00031 -0.00027 2.21359 A15 2.01483 -0.00012 0.00022 -0.00042 -0.00020 2.01463 A16 2.05448 0.00009 -0.00026 0.00073 0.00047 2.05494 A17 2.03357 -0.00012 0.00012 -0.00014 -0.00002 2.03356 A18 2.12181 -0.00008 0.00040 -0.00066 -0.00026 2.12155 A19 2.12780 0.00020 -0.00053 0.00080 0.00027 2.12807 D1 0.45962 0.00010 0.00783 0.00385 0.01168 0.47129 D2 -2.72806 0.00011 0.00815 0.00431 0.01246 -2.71560 D3 2.89218 0.00010 0.00597 0.00477 0.01074 2.90293 D4 -0.29549 0.00011 0.00630 0.00523 0.01153 -0.28397 D5 -3.12797 -0.00004 -0.00032 -0.00132 -0.00164 -3.12960 D6 0.01361 -0.00000 -0.00118 0.00005 -0.00113 0.01249 D7 -0.03546 -0.00011 -0.00544 -0.00419 -0.00962 -0.04508 D8 3.10612 -0.00007 -0.00629 -0.00281 -0.00911 3.09701 D9 3.09105 -0.00000 0.00068 -0.00025 0.00043 3.09149 D10 -0.00791 -0.00002 0.00038 -0.00068 -0.00030 -0.00820 D11 0.00193 0.00007 0.00615 0.00278 0.00892 0.01085 D12 -3.09703 0.00006 0.00585 0.00235 0.00819 -3.08884 D13 3.12855 0.00004 0.00006 0.00153 0.00159 3.13014 D14 -0.01304 0.00000 0.00101 0.00002 0.00103 -0.01201 D15 0.00857 0.00002 -0.00016 0.00058 0.00043 0.00899 D16 -3.13932 -0.00001 0.00023 -0.00009 0.00015 -3.13917 D17 -3.09386 0.00002 0.00019 0.00072 0.00091 -3.09295 D18 0.04933 0.00002 0.00192 0.00058 0.00251 0.05184 D19 0.00190 0.00003 0.00051 0.00117 0.00167 0.00357 D20 -3.13810 0.00003 0.00224 0.00103 0.00327 -3.13482 D21 -0.00253 -0.00004 -0.00066 -0.00121 -0.00187 -0.00439 D22 3.13747 -0.00003 -0.00240 -0.00108 -0.00347 3.13399 D23 -3.13770 -0.00001 -0.00106 -0.00052 -0.00158 -3.13928 D24 0.00229 0.00000 -0.00280 -0.00039 -0.00319 -0.00090 Item Value Threshold Converged? Maximum Force 0.001126 0.002500 YES RMS Force 0.000245 0.001667 YES Maximum Displacement 0.018051 0.010000 NO RMS Displacement 0.004188 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.609238 0.000000 3 N 2.273656 2.339650 0.000000 4 N 2.317343 4.192955 2.389086 0.000000 5 C 1.217596 3.698814 1.436230 1.379236 0.000000 6 C 3.539708 1.372904 1.358249 2.823572 2.478289 7 C 3.463056 3.678351 2.637688 1.315496 2.313524 8 C 4.028992 2.441881 2.341791 2.438952 2.816419 9 H 4.683688 1.011675 2.543927 4.719334 3.972978 10 H 5.491040 1.010640 3.223387 4.768577 4.493739 11 H 2.417017 2.547558 1.013473 3.271742 2.065930 12 H 4.345873 4.575473 3.729178 2.038388 3.283900 13 H 5.111192 2.740319 3.339942 3.401977 3.897637 6 7 8 9 10 6 C 0.000000 7 C 2.376748 0.000000 8 C 1.383357 1.411392 0.000000 9 H 2.049511 4.412849 3.297650 0.000000 10 H 2.029583 4.011484 2.628594 1.692293 0.000000 11 H 2.072284 3.647534 3.275431 2.370184 3.533201 12 H 3.360585 1.091495 2.148830 5.377857 4.745599 13 H 2.156977 2.186233 1.082419 3.686776 2.513916 11 12 13 11 H 0.000000 12 H 4.738742 0.000000 13 H 4.203432 2.492350 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.230206 -1.164285 -0.003570 2 7 0 -2.367642 -0.846343 -0.065146 3 7 0 -0.030052 -0.917879 0.002094 4 7 0 1.397101 0.998080 0.010267 5 6 0 1.300750 -0.377764 0.002440 6 6 0 -1.169519 -0.178689 -0.005095 7 6 0 0.285119 1.700911 0.002805 8 6 0 -1.033612 1.197974 -0.002560 9 1 0 -2.401576 -1.786569 0.306755 10 1 0 -3.190007 -0.297886 0.145338 11 1 0 -0.062023 -1.929750 -0.045049 12 1 0 0.415549 2.784577 0.007119 13 1 0 -1.895860 1.852312 -0.001649 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8897085 1.9774232 1.3121270 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1197416153 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RB+HF-LYP) = -394.917916653 A.U. after 9 cycles Convg = 0.6837D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000820132 RMS 0.000182476 Step number 19 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 3.04D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00456 0.00698 0.01991 0.02589 0.02640 Eigenvalues --- 0.02778 0.02856 0.02921 0.03144 0.05817 Eigenvalues --- 0.15310 0.15878 0.15976 0.15982 0.16299 Eigenvalues --- 0.20717 0.22410 0.23498 0.24633 0.25424 Eigenvalues --- 0.32287 0.36365 0.48734 0.50204 0.50908 Eigenvalues --- 0.55019 0.59093 0.60862 0.61131 0.63365 Eigenvalues --- 0.65896 0.77542 0.951351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.330 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.83794 -0.78657 -0.25036 0.27945 -0.08045 Cosine: 0.763 > 0.500 Length: 1.603 GDIIS step was calculated using 5 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00198777 RMS(Int)= 0.00001380 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30092 0.00045 0.00062 -0.00009 0.00053 2.30145 R2 2.59441 -0.00008 -0.00077 -0.00018 -0.00095 2.59347 R3 1.91179 0.00026 0.00004 0.00026 0.00030 1.91209 R4 1.90983 0.00026 0.00008 0.00027 0.00035 1.91018 R5 2.71408 0.00035 0.00164 0.00034 0.00198 2.71606 R6 2.56672 0.00013 0.00020 -0.00023 -0.00004 2.56667 R7 1.91519 0.00026 0.00027 0.00020 0.00048 1.91566 R8 2.60638 -0.00082 -0.00179 -0.00064 -0.00243 2.60395 R9 2.48593 0.00048 0.00105 0.00012 0.00117 2.48710 R10 2.61417 0.00031 0.00108 0.00010 0.00118 2.61535 R11 2.66715 -0.00012 -0.00038 -0.00044 -0.00081 2.66633 R12 2.06263 0.00007 -0.00023 0.00030 0.00007 2.06270 R13 2.04548 0.00030 0.00043 0.00029 0.00072 2.04620 A1 2.05461 0.00010 -0.00009 0.00214 0.00204 2.05665 A2 2.02316 -0.00000 -0.00061 0.00203 0.00141 2.02457 A3 1.98286 -0.00007 -0.00100 0.00194 0.00092 1.98378 A4 2.18057 0.00003 -0.00005 0.00003 -0.00001 2.18056 A5 1.98746 -0.00001 0.00020 -0.00027 -0.00003 1.98743 A6 2.11373 -0.00002 -0.00041 0.00025 -0.00013 2.11360 A7 2.06448 0.00004 0.00015 -0.00003 0.00011 2.06459 A8 2.05375 -0.00024 -0.00115 -0.00033 -0.00150 2.05225 A9 2.20319 0.00017 0.00108 0.00032 0.00139 2.20458 A10 2.02625 0.00007 0.00014 0.00001 0.00011 2.02636 A11 2.05748 0.00004 0.00009 0.00018 0.00028 2.05775 A12 2.17702 0.00009 0.00025 -0.00004 0.00022 2.17725 A13 2.04785 -0.00012 -0.00033 -0.00013 -0.00047 2.04737 A14 2.21359 0.00007 0.00023 0.00013 0.00036 2.21395 A15 2.01463 -0.00012 -0.00074 -0.00016 -0.00090 2.01373 A16 2.05494 0.00004 0.00052 0.00003 0.00054 2.05549 A17 2.03356 -0.00009 -0.00008 0.00001 -0.00008 2.03348 A18 2.12155 -0.00007 -0.00084 -0.00012 -0.00095 2.12060 A19 2.12807 0.00016 0.00091 0.00011 0.00103 2.12910 D1 0.47129 0.00004 0.00498 -0.00397 0.00101 0.47230 D2 -2.71560 0.00003 0.00525 -0.00360 0.00165 -2.71394 D3 2.90293 0.00005 0.00221 0.00516 0.00738 2.91030 D4 -0.28397 0.00005 0.00249 0.00553 0.00803 -0.27594 D5 -3.12960 0.00002 -0.00114 0.00074 -0.00042 -3.13003 D6 0.01249 -0.00002 -0.00076 -0.00092 -0.00167 0.01082 D7 -0.04508 -0.00000 -0.00464 0.00084 -0.00380 -0.04889 D8 3.09701 -0.00003 -0.00425 -0.00081 -0.00505 3.09196 D9 3.09149 -0.00000 -0.00013 0.00054 0.00040 3.09189 D10 -0.00820 -0.00001 -0.00040 0.00019 -0.00021 -0.00842 D11 0.01085 0.00001 0.00357 0.00044 0.00401 0.01486 D12 -3.08884 0.00001 0.00330 0.00009 0.00339 -3.08544 D13 3.13014 -0.00001 0.00133 -0.00084 0.00047 3.13060 D14 -0.01201 0.00002 0.00086 0.00098 0.00184 -0.01017 D15 0.00899 -0.00000 0.00016 -0.00042 -0.00027 0.00873 D16 -3.13917 -0.00002 -0.00019 -0.00025 -0.00046 -3.13963 D17 -3.09295 0.00003 0.00107 0.00004 0.00112 -3.09183 D18 0.05184 0.00000 0.00083 -0.00045 0.00036 0.05220 D19 0.00357 0.00003 0.00136 0.00042 0.00178 0.00535 D20 -3.13482 0.00000 0.00111 -0.00007 0.00102 -3.13380 D21 -0.00439 -0.00002 -0.00132 -0.00033 -0.00166 -0.00605 D22 3.13399 -0.00000 -0.00106 0.00017 -0.00090 3.13309 D23 -3.13928 -0.00000 -0.00095 -0.00050 -0.00146 -3.14074 D24 -0.00090 0.00002 -0.00069 -0.00001 -0.00070 -0.00160 Item Value Threshold Converged? Maximum Force 0.000820 0.002500 YES RMS Force 0.000182 0.001667 YES Maximum Displacement 0.009425 0.010000 YES RMS Displacement 0.001988 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.2176 -DE/DX = 0.0004 ! ! R2 R(2,6) 1.3729 -DE/DX = -0.0001 ! ! R3 R(2,9) 1.0117 -DE/DX = 0.0003 ! ! R4 R(2,10) 1.0106 -DE/DX = 0.0003 ! ! R5 R(3,5) 1.4362 -DE/DX = 0.0004 ! ! R6 R(3,6) 1.3582 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0135 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.3792 -DE/DX = -0.0008 ! ! R9 R(4,7) 1.3155 -DE/DX = 0.0005 ! ! R10 R(6,8) 1.3834 -DE/DX = 0.0003 ! ! R11 R(7,8) 1.4114 -DE/DX = -0.0001 ! ! R12 R(7,12) 1.0915 -DE/DX = 0.0001 ! ! R13 R(8,13) 1.0824 -DE/DX = 0.0003 ! ! A1 A(6,2,9) 117.7203 -DE/DX = 0.0001 ! ! A2 A(6,2,10) 115.9187 -DE/DX = 0.0 ! ! A3 A(9,2,10) 113.6095 -DE/DX = -0.0001 ! ! A4 A(5,3,6) 124.9373 -DE/DX = 0.0 ! ! A5 A(5,3,11) 113.873 -DE/DX = 0.0 ! ! A6 A(6,3,11) 121.108 -DE/DX = 0.0 ! ! A7 A(5,4,7) 118.2861 -DE/DX = 0.0 ! ! A8 A(1,5,3) 117.671 -DE/DX = -0.0002 ! ! A9 A(1,5,4) 126.2334 -DE/DX = 0.0002 ! ! A10 A(3,5,4) 116.0957 -DE/DX = 0.0001 ! ! A11 A(2,6,3) 117.8847 -DE/DX = 0.0 ! ! A12 A(2,6,8) 124.7343 -DE/DX = 0.0001 ! ! A13 A(3,6,8) 117.3329 -DE/DX = -0.0001 ! ! A14 A(4,7,8) 126.8296 -DE/DX = 0.0001 ! ! A15 A(4,7,12) 115.4299 -DE/DX = -0.0001 ! ! A16 A(8,7,12) 117.7394 -DE/DX = 0.0 ! ! A17 A(6,8,7) 116.5141 -DE/DX = -0.0001 ! ! A18 A(6,8,13) 121.5559 -DE/DX = -0.0001 ! ! A19 A(7,8,13) 121.9297 -DE/DX = 0.0002 ! ! D1 D(9,2,6,3) 27.0032 -DE/DX = 0.0 ! ! D2 D(9,2,6,8) -155.5922 -DE/DX = 0.0 ! ! D3 D(10,2,6,3) 166.3254 -DE/DX = 0.0001 ! ! D4 D(10,2,6,8) -16.2701 -DE/DX = 0.0 ! ! D5 D(6,3,5,1) -179.3131 -DE/DX = 0.0 ! ! D6 D(6,3,5,4) 0.7156 -DE/DX = 0.0 ! ! D7 D(11,3,5,1) -2.5831 -DE/DX = 0.0 ! ! D8 D(11,3,5,4) 177.4456 -DE/DX = 0.0 ! ! D9 D(5,3,6,2) 177.1291 -DE/DX = 0.0 ! ! D10 D(5,3,6,8) -0.47 -DE/DX = 0.0 ! ! D11 D(11,3,6,2) 0.6218 -DE/DX = 0.0 ! ! D12 D(11,3,6,8) -176.9773 -DE/DX = 0.0 ! ! D13 D(7,4,5,1) 179.3436 -DE/DX = 0.0 ! ! D14 D(7,4,5,3) -0.6879 -DE/DX = 0.0 ! ! D15 D(5,4,7,8) 0.5154 -DE/DX = 0.0 ! ! D16 D(5,4,7,12) -179.8611 -DE/DX = 0.0 ! ! D17 D(2,6,8,7) -177.213 -DE/DX = 0.0 ! ! D18 D(2,6,8,13) 2.9702 -DE/DX = 0.0 ! ! D19 D(3,6,8,7) 0.2046 -DE/DX = 0.0 ! ! D20 D(3,6,8,13) -179.6122 -DE/DX = 0.0 ! ! D21 D(4,7,8,6) -0.2516 -DE/DX = 0.0 ! ! D22 D(4,7,8,13) 179.5645 -DE/DX = 0.0 ! ! D23 D(12,7,8,6) -179.8674 -DE/DX = 0.0 ! ! D24 D(12,7,8,13) -0.0513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.609238 0.000000 3 N 2.273656 2.339650 0.000000 4 N 2.317343 4.192955 2.389086 0.000000 5 C 1.217596 3.698814 1.436230 1.379236 0.000000 6 C 3.539708 1.372904 1.358249 2.823572 2.478289 7 C 3.463056 3.678351 2.637688 1.315496 2.313524 8 C 4.028992 2.441881 2.341791 2.438952 2.816419 9 H 4.683688 1.011675 2.543927 4.719334 3.972978 10 H 5.491040 1.010640 3.223387 4.768577 4.493739 11 H 2.417017 2.547558 1.013473 3.271742 2.065930 12 H 4.345873 4.575473 3.729178 2.038388 3.283900 13 H 5.111192 2.740319 3.339942 3.401977 3.897637 6 7 8 9 10 6 C 0.000000 7 C 2.376748 0.000000 8 C 1.383357 1.411392 0.000000 9 H 2.049511 4.412849 3.297650 0.000000 10 H 2.029583 4.011484 2.628594 1.692293 0.000000 11 H 2.072284 3.647534 3.275431 2.370184 3.533201 12 H 3.360585 1.091495 2.148830 5.377857 4.745599 13 H 2.156977 2.186233 1.082419 3.686776 2.513916 11 12 13 11 H 0.000000 12 H 4.738742 0.000000 13 H 4.203432 2.492350 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.230206 -1.164285 -0.003570 2 7 0 -2.367642 -0.846343 -0.065146 3 7 0 -0.030052 -0.917879 0.002094 4 7 0 1.397101 0.998080 0.010267 5 6 0 1.300750 -0.377764 0.002440 6 6 0 -1.169519 -0.178689 -0.005095 7 6 0 0.285119 1.700911 0.002805 8 6 0 -1.033612 1.197974 -0.002560 9 1 0 -2.401576 -1.786569 0.306755 10 1 0 -3.190007 -0.297886 0.145338 11 1 0 -0.062023 -1.929750 -0.045049 12 1 0 0.415549 2.784577 0.007119 13 1 0 -1.895860 1.852312 -0.001649 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8897085 1.9774232 1.3121270 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09985 -14.39557 -14.39316 -14.31300 -10.30833 Alpha occ. eigenvalues -- -10.30223 -10.23936 -10.19383 -1.04310 -0.99397 Alpha occ. eigenvalues -- -0.92998 -0.89428 -0.77817 -0.67156 -0.65367 Alpha occ. eigenvalues -- -0.58602 -0.55610 -0.52766 -0.50257 -0.46168 Alpha occ. eigenvalues -- -0.45362 -0.42726 -0.39222 -0.38569 -0.32657 Alpha occ. eigenvalues -- -0.29399 -0.26206 -0.24794 -0.21987 Alpha virt. eigenvalues -- -0.03452 0.02169 0.04026 0.08168 0.08946 Alpha virt. eigenvalues -- 0.13015 0.14350 0.16821 0.21824 0.22913 Alpha virt. eigenvalues -- 0.28651 0.30144 0.34215 0.35233 0.40718 Alpha virt. eigenvalues -- 0.48598 0.49980 0.51957 0.55588 0.56988 Alpha virt. eigenvalues -- 0.58013 0.58682 0.59744 0.62395 0.64279 Alpha virt. eigenvalues -- 0.65391 0.66462 0.69079 0.73630 0.76929 Alpha virt. eigenvalues -- 0.80072 0.82781 0.84301 0.84537 0.85368 Alpha virt. eigenvalues -- 0.88076 0.89677 0.90480 0.92108 0.95680 Alpha virt. eigenvalues -- 0.98813 1.02000 1.04761 1.11091 1.13073 Alpha virt. eigenvalues -- 1.13579 1.22563 1.24550 1.29831 1.31070 Alpha virt. eigenvalues -- 1.35953 1.40325 1.41906 1.46198 1.47696 Alpha virt. eigenvalues -- 1.50114 1.59740 1.60716 1.66786 1.72605 Alpha virt. eigenvalues -- 1.79325 1.82422 1.83020 1.85377 1.89432 Alpha virt. eigenvalues -- 1.91878 1.93242 1.96349 1.99649 2.07519 Alpha virt. eigenvalues -- 2.07830 2.14700 2.17790 2.20159 2.24997 Alpha virt. eigenvalues -- 2.27439 2.32199 2.38583 2.42202 2.44757 Alpha virt. eigenvalues -- 2.50118 2.58452 2.60260 2.66387 2.66635 Alpha virt. eigenvalues -- 2.69868 2.73614 2.77976 2.86777 2.96666 Alpha virt. eigenvalues -- 2.99331 3.21298 3.40176 3.79289 3.97103 Alpha virt. eigenvalues -- 4.03299 4.08170 4.24126 4.25455 4.50833 Alpha virt. eigenvalues -- 4.58531 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.507113 2 N -0.776818 3 N -0.686779 4 N -0.467294 5 C 0.696372 6 C 0.604852 7 C 0.065043 8 C -0.234415 9 H 0.339513 10 H 0.350163 11 H 0.336043 12 H 0.148838 13 H 0.131596 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.507113 2 N -0.087141 3 N -0.350737 4 N -0.467294 5 C 0.696372 6 C 0.604852 7 C 0.213881 8 C -0.102819 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 856.2279 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7477 Y= -0.8252 Z= 0.8727 Tot= 7.8402 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H5N3O1\MILO\24-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\cytosine_3670\\0,1\O,0.4552396774,-2 .4579994041,0.2835246259\N,-2.119267159,1.3192800008,-0.3073675625\N,- 0.7411012871,-0.5417562529,0.0260479068\N,1.6443824838,-0.4743178037,0 .1385216442\C,0.5024748315,-1.2475177183,0.1608705832\C,-0.8596657626, 0.8020374202,-0.1320665523\C,1.5141136692,0.8255997995,-0.0156688253\C ,0.3074584095,1.5443050334,-0.1552190517\H,-2.8975187029,0.8065065375, 0.0861738082\H,-2.2030628548,2.3214996857,-0.2077358328\H,-1.555083663 6,-1.1452048647,0.0057828345\H,2.4471498794,1.3918407437,-0.0289385412 \H,0.2922127727,2.6203643124,-0.2713901186\\Version=IA64L-G03RevC.02\S tate=1-A\HF=-394.9179167\RMSD=6.837e-09\RMSF=3.601e-04\Dipole=-2.14610 13,2.2156,0.0057532\PG=C01 [X(C4H5N3O1)]\\@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 5 minutes 30.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 22:19:07 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15924.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 18209. 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 24-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- cytosine_3670 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,0.4552396774,-2.4579994041,0.2835246259 N,0,-2.119267159,1.3192800008,-0.3073675625 N,0,-0.7411012871,-0.5417562529,0.0260479068 N,0,1.6443824838,-0.4743178037,0.1385216442 C,0,0.5024748315,-1.2475177183,0.1608705832 C,0,-0.8596657626,0.8020374202,-0.1320665523 C,0,1.5141136692,0.8255997995,-0.0156688253 C,0,0.3074584095,1.5443050334,-0.1552190517 H,0,-2.8975187029,0.8065065375,0.0861738082 H,0,-2.2030628548,2.3214996857,-0.2077358328 H,0,-1.5550836636,-1.1452048647,0.0057828345 H,0,2.4471498794,1.3918407437,-0.0289385412 H,0,0.2922127727,2.6203643124,-0.2713901186 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 4.609238 0.000000 3 N 2.273656 2.339650 0.000000 4 N 2.317343 4.192955 2.389086 0.000000 5 C 1.217596 3.698814 1.436230 1.379236 0.000000 6 C 3.539708 1.372904 1.358249 2.823572 2.478289 7 C 3.463056 3.678351 2.637688 1.315496 2.313524 8 C 4.028992 2.441881 2.341791 2.438952 2.816419 9 H 4.683688 1.011675 2.543927 4.719334 3.972978 10 H 5.491040 1.010640 3.223387 4.768577 4.493739 11 H 2.417017 2.547558 1.013473 3.271742 2.065930 12 H 4.345873 4.575473 3.729178 2.038388 3.283900 13 H 5.111192 2.740319 3.339942 3.401977 3.897637 6 7 8 9 10 6 C 0.000000 7 C 2.376748 0.000000 8 C 1.383357 1.411392 0.000000 9 H 2.049511 4.412849 3.297650 0.000000 10 H 2.029583 4.011484 2.628594 1.692293 0.000000 11 H 2.072284 3.647534 3.275431 2.370184 3.533201 12 H 3.360585 1.091495 2.148830 5.377857 4.745599 13 H 2.156977 2.186233 1.082419 3.686776 2.513916 11 12 13 11 H 0.000000 12 H 4.738742 0.000000 13 H 4.203432 2.492350 0.000000 Framework group C1[X(C4H5N3O)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.230206 -1.164285 -0.003570 2 7 0 -2.367642 -0.846343 -0.065146 3 7 0 -0.030052 -0.917879 0.002094 4 7 0 1.397101 0.998080 0.010267 5 6 0 1.300750 -0.377764 0.002440 6 6 0 -1.169519 -0.178689 -0.005095 7 6 0 0.285119 1.700911 0.002805 8 6 0 -1.033612 1.197974 -0.002560 9 1 0 -2.401576 -1.786569 0.306755 10 1 0 -3.190007 -0.297886 0.145338 11 1 0 -0.062023 -1.929750 -0.045049 12 1 0 0.415549 2.784577 0.007119 13 1 0 -1.895860 1.852312 -0.001649 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8897085 1.9774232 1.3121270 97 basis functions, 150 primitive gaussians, 97 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1197416153 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RPBE+HF-PBE) = -392.325447991 A.U. after 12 cycles Convg = 0.8707D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 97 NOA= 29 NOB= 29 NVA= 68 NVB= 68 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 O Isotropic = -12.6540 Anisotropy = 481.8413 XX= -160.5201 YX= 62.3668 ZX= 1.0168 XY= 48.1212 YY= -185.7364 ZY= -2.2786 XZ= 13.6680 YZ= -17.3518 ZZ= 308.2944 Eigenvalues: -230.0716 -116.4640 308.5735 2 N Isotropic = 210.5604 Anisotropy = 68.7638 XX= 240.9173 YX= 31.4005 ZX= -4.2092 XY= 30.9226 YY= 191.7214 ZY= 1.6037 XZ= 12.6171 YZ= 2.5546 ZZ= 199.0424 Eigenvalues: 176.6192 198.6591 256.4029 3 N Isotropic = 147.3513 Anisotropy = 57.7859 XX= 175.6976 YX= -1.8577 ZX= -1.2260 XY= 0.1951 YY= 80.7224 ZY= -3.7593 XZ= 2.5866 YZ= -5.2038 ZZ= 185.6338 Eigenvalues: 80.5245 175.6541 185.8752 4 N Isotropic = 14.6177 Anisotropy = 383.4837 XX= -49.9712 YX= 73.9696 ZX= -1.7030 XY= 65.5329 YY= -176.3813 ZY= -0.1350 XZ= -6.9257 YZ= 6.1304 ZZ= 270.2055 Eigenvalues: -207.3466 -19.0738 270.2734 5 C Isotropic = 72.9680 Anisotropy = 75.1175 XX= 47.4800 YX= -80.0460 ZX= -0.1804 XY= -59.7600 YY= 58.2123 ZY= -0.7625 XZ= 0.3521 YZ= -1.6635 ZZ= 113.2117 Eigenvalues: -17.2670 113.1246 123.0463 6 C Isotropic = 71.0372 Anisotropy = 130.0445 XX= 3.7867 YX= 7.4354 ZX= 1.1142 XY= 3.5279 YY= 51.5997 ZY= 0.6088 XZ= -2.7209 YZ= 0.7845 ZZ= 157.7251 Eigenvalues: 3.1614 52.2167 157.7335 7 C Isotropic = 61.7511 Anisotropy = 153.1093 XX= 60.1168 YX= 19.9615 ZX= -0.9608 XY= -24.3365 YY= -38.6759 ZY= -0.9160 XZ= -1.1643 YZ= 0.0812 ZZ= 163.8122 Eigenvalues: -38.7253 60.1545 163.8239 8 C Isotropic = 129.7180 Anisotropy = 90.6361 XX= 89.7391 YX= 41.4022 ZX= -0.3249 XY= 31.2628 YY= 109.3541 ZY= -0.2230 XZ= -1.9884 YZ= -3.2267 ZZ= 190.0608 Eigenvalues: 61.9135 137.0984 190.1421 9 H Isotropic = 29.1636 Anisotropy = 13.4664 XX= 27.8587 YX= 4.1291 ZX= -1.5097 XY= 2.5017 YY= 35.7399 ZY= -3.1206 XZ= -1.9263 YZ= -4.3975 ZZ= 23.8921 Eigenvalues: 22.6760 26.6735 38.1412 10 H Isotropic = 29.0196 Anisotropy = 14.5412 XX= 37.0265 YX= -5.2650 ZX= -1.6750 XY= -2.6496 YY= 27.7633 ZY= 0.0264 XZ= -2.3802 YZ= 0.1321 ZZ= 22.2689 Eigenvalues: 21.9531 26.3919 38.7137 11 H Isotropic = 26.4825 Anisotropy = 7.8341 XX= 26.0500 YX= -0.1217 ZX= -0.1833 XY= -0.4693 YY= 31.6774 ZY= 0.3277 XZ= -0.1687 YZ= 0.3557 ZZ= 21.7201 Eigenvalues: 21.7020 26.0403 31.7052 12 H Isotropic = 23.5981 Anisotropy = 4.7829 XX= 25.8130 YX= 1.9880 ZX= -0.0277 XY= 1.0335 YY= 24.4419 ZY= -0.0780 XZ= -0.0137 YZ= -0.0070 ZZ= 20.5395 Eigenvalues: 20.5390 23.4686 26.7867 13 H Isotropic = 26.7118 Anisotropy = 2.6468 XX= 27.0926 YX= -0.1844 ZX= -0.0320 XY= -0.3364 YY= 28.4257 ZY= -0.1625 XZ= -0.0633 YZ= 0.3045 ZZ= 24.6172 Eigenvalues: 24.6151 27.0440 28.4764 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.07082 -14.38659 -14.37688 -14.30173 -10.30292 Alpha occ. eigenvalues -- -10.29511 -10.23073 -10.18489 -1.08807 -1.03285 Alpha occ. eigenvalues -- -0.96992 -0.92954 -0.80755 -0.69563 -0.68076 Alpha occ. eigenvalues -- -0.60741 -0.57519 -0.54449 -0.52109 -0.48247 Alpha occ. eigenvalues -- -0.47191 -0.43762 -0.40371 -0.39799 -0.34158 Alpha occ. eigenvalues -- -0.30011 -0.26607 -0.24988 -0.22436 Alpha virt. eigenvalues -- -0.02320 0.03469 0.08130 0.11574 0.12290 Alpha virt. eigenvalues -- 0.15684 0.16706 0.20698 0.24082 0.25495 Alpha virt. eigenvalues -- 0.31444 0.34268 0.39020 0.42690 0.48155 Alpha virt. eigenvalues -- 0.56300 0.67523 0.68401 0.73016 0.76025 Alpha virt. eigenvalues -- 0.77869 0.78082 0.79812 0.83564 0.84981 Alpha virt. eigenvalues -- 0.85467 0.90539 0.92197 1.02091 1.06265 Alpha virt. eigenvalues -- 1.09505 1.11029 1.13779 1.15706 1.18031 Alpha virt. eigenvalues -- 1.23161 1.27621 1.31713 1.35431 1.36796 Alpha virt. eigenvalues -- 1.44206 1.50504 1.55677 1.61110 1.63547 Alpha virt. eigenvalues -- 1.71235 1.73317 1.80968 1.87692 2.04663 Alpha virt. eigenvalues -- 2.05648 2.07681 2.14606 2.18363 2.22199 Alpha virt. eigenvalues -- 2.33450 2.41049 2.42417 2.56035 2.59909 Alpha virt. eigenvalues -- 2.65264 2.68912 2.69940 2.75142 2.88294 Alpha virt. eigenvalues -- 2.96551 3.04822 3.46632 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.509857 2 N -0.597055 3 N -0.753191 4 N -0.607488 5 C 0.817593 6 C 0.672822 7 C 0.166838 8 C -0.252421 9 H 0.234728 10 H 0.245106 11 H 0.266228 12 H 0.178180 13 H 0.138519 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.509857 2 N -0.117221 3 N -0.486963 4 N -0.607488 5 C 0.817593 6 C 0.672822 7 C 0.345018 8 C -0.113903 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 856.5066 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7936 Y= -1.1747 Z= 0.9425 Tot= 7.9378 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H5N3O1\MILO\24-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\cytosine_3670\\0,1\O, 0,0.4552396774,-2.4579994041,0.2835246259\N,0,-2.119267159,1.319280000 8,-0.3073675625\N,0,-0.7411012871,-0.5417562529,0.0260479068\N,0,1.644 3824838,-0.4743178037,0.1385216442\C,0,0.5024748315,-1.2475177183,0.16 08705832\C,0,-0.8596657626,0.8020374202,-0.1320665523\C,0,1.5141136692 ,0.8255997995,-0.0156688253\C,0,0.3074584095,1.5443050334,-0.155219051 7\H,0,-2.8975187029,0.8065065375,0.0861738082\H,0,-2.2030628548,2.3214 996857,-0.2077358328\H,0,-1.5550836636,-1.1452048647,0.0057828345\H,0, 2.4471498794,1.3918407437,-0.0289385412\H,0,0.2922127727,2.6203643124, -0.2713901186\\Version=IA64L-G03RevC.02\State=1-A\HF=-392.325448\RMSD= 8.707e-09\Dipole=-2.2667265,2.1479405,0.0350822\PG=C01 [X(C4H5N3O1)]\\ @ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 15.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 22:19:23 2006.