Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514265/Gau-11931.inp" -scrdir="/scratch/webmo-13362/514265/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11932. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C5H10N3(+1) protonated histamine 1 ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 N 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 N 9 B12 10 A11 11 D10 0 H 12 B13 11 A12 10 D11 0 H 11 B14 10 A13 9 D12 0 H 10 B15 11 A14 12 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.52 B3 1.07 B4 1.07 B5 1.07 B6 1.09 B7 1.09 B8 1.54 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.09 B14 1.07 B15 1.09 B16 1.09 B17 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 108. A10 108. A11 108. A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 110.03443 D8 180. D9 0. D10 0. D11 180. D12 -180. D13 180. D14 60. D15 -60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.54 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.07 estimate D2E/DX2 ! ! R9 R(3,5) 1.07 estimate D2E/DX2 ! ! R10 R(3,6) 1.07 estimate D2E/DX2 ! ! R11 R(9,10) 1.4245 estimate D2E/DX2 ! ! R12 R(9,13) 1.4245 estimate D2E/DX2 ! ! R13 R(10,11) 1.4245 estimate D2E/DX2 ! ! R14 R(10,16) 1.09 estimate D2E/DX2 ! ! R15 R(11,12) 1.4245 estimate D2E/DX2 ! ! R16 R(11,15) 1.07 estimate D2E/DX2 ! ! R17 R(12,13) 1.4245 estimate D2E/DX2 ! ! R18 R(12,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A20 A(1,9,13) 132.0 estimate D2E/DX2 ! ! A21 A(10,9,13) 108.0 estimate D2E/DX2 ! ! A22 A(9,10,11) 108.0 estimate D2E/DX2 ! ! A23 A(9,10,16) 132.0 estimate D2E/DX2 ! ! A24 A(11,10,16) 120.0 estimate D2E/DX2 ! ! A25 A(10,11,12) 108.0 estimate D2E/DX2 ! ! A26 A(10,11,15) 120.0 estimate D2E/DX2 ! ! A27 A(12,11,15) 132.0 estimate D2E/DX2 ! ! A28 A(11,12,13) 108.0 estimate D2E/DX2 ! ! A29 A(11,12,14) 120.0 estimate D2E/DX2 ! ! A30 A(13,12,14) 132.0 estimate D2E/DX2 ! ! A31 A(9,13,12) 108.0 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(17,1,2,7) 180.0 estimate D2E/DX2 ! ! D6 D(17,1,2,8) -60.0 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(18,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(18,1,2,8) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 110.0344 estimate D2E/DX2 ! ! D11 D(2,1,9,13) -69.9656 estimate D2E/DX2 ! ! D12 D(17,1,9,10) -129.9656 estimate D2E/DX2 ! ! D13 D(17,1,9,13) 50.0344 estimate D2E/DX2 ! ! D14 D(18,1,9,10) -9.9656 estimate D2E/DX2 ! ! D15 D(18,1,9,13) 170.0344 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D19 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D20 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D21 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D23 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D24 D(8,2,3,6) 180.0 estimate D2E/DX2 ! ! D25 D(1,9,10,11) 180.0 estimate D2E/DX2 ! ! D26 D(1,9,10,16) 0.0 estimate D2E/DX2 ! ! D27 D(13,9,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(13,9,10,16) -180.0 estimate D2E/DX2 ! ! D29 D(1,9,13,12) -180.0 estimate D2E/DX2 ! ! D30 D(10,9,13,12) 0.0 estimate D2E/DX2 ! ! D31 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(9,10,11,15) -180.0 estimate D2E/DX2 ! ! D33 D(16,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(16,10,11,15) 0.0 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(10,11,12,14) 180.0 estimate D2E/DX2 ! ! D37 D(15,11,12,13) 180.0 estimate D2E/DX2 ! ! D38 D(15,11,12,14) 0.0 estimate D2E/DX2 ! ! D39 D(11,12,13,9) 0.0 estimate D2E/DX2 ! ! D40 D(14,12,13,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 99 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 7 0 1.433070 0.000000 2.046667 4 1 0 1.433070 0.000000 3.116667 5 1 0 1.937473 -0.873651 1.690000 6 1 0 1.937473 0.873651 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 6 0 -1.451926 0.000000 -0.513333 10 6 0 -1.982565 1.159001 -1.149210 11 7 0 -3.330069 0.880753 -1.518007 12 6 0 -3.632233 -0.450215 -1.110059 13 7 0 -2.471477 -0.994550 -0.489136 14 1 0 -4.621677 -0.866730 -1.298784 15 1 0 -3.914288 1.627800 -2.013495 16 1 0 -1.546619 2.132922 -1.371764 17 1 0 0.513831 -0.889981 -0.363333 18 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.498506 1.520000 0.000000 4 H 3.430350 2.130626 1.070000 0.000000 5 H 2.715358 2.130626 1.070000 1.747303 0.000000 6 H 2.715358 2.130626 1.070000 1.747303 1.747303 7 H 2.163046 1.090000 2.145468 2.460623 3.027342 8 H 2.163046 1.090000 2.145468 2.460623 2.460623 9 C 1.540000 2.514809 3.857046 4.636820 4.135936 10 C 2.567982 3.536340 4.819074 5.586372 5.249713 11 N 3.764230 4.606136 6.014159 6.703985 6.412194 12 C 3.824662 4.518697 5.985391 6.612503 6.248300 13 N 2.708613 3.348839 4.760768 5.407072 4.919562 14 H 4.878315 5.492705 6.971601 7.543698 7.208004 15 H 4.693138 5.531610 6.908609 7.586997 7.363167 16 H 2.970374 3.926800 5.011344 5.794300 5.527457 17 H 1.090000 2.163046 2.728583 3.707758 2.498640 18 H 1.090000 2.163046 2.728583 3.707758 3.058322 6 7 8 9 10 6 H 0.000000 7 H 2.460623 0.000000 8 H 3.027342 1.779963 0.000000 9 C 4.135936 2.740870 2.740870 0.000000 10 C 4.848632 3.398172 3.958981 1.424500 0.000000 11 N 6.167524 4.431348 4.772029 2.304889 1.424500 12 C 6.372957 4.538842 4.358711 2.304889 2.304889 13 N 5.260955 3.620463 3.093093 1.424500 2.304889 14 H 7.415133 5.496725 5.208502 3.378679 3.330296 15 H 6.966184 5.239182 5.765750 3.311109 2.167560 16 H 4.806148 3.652098 4.575025 2.301136 1.090000 17 H 3.058322 3.059760 2.488748 2.163046 3.323841 18 H 2.498640 2.488748 3.059760 2.163046 2.630963 11 12 13 14 15 11 N 0.000000 12 C 1.424500 0.000000 13 N 2.304889 1.424500 0.000000 14 H 2.184034 1.090000 2.301136 0.000000 15 H 1.070000 2.283396 3.358883 2.689589 0.000000 16 H 2.184034 3.330296 3.378679 4.296419 2.504560 17 H 4.386837 4.235663 2.989787 5.220062 5.354483 18 H 4.013592 4.420811 3.532612 5.507680 4.782849 16 17 18 16 H 0.000000 17 H 3.794777 0.000000 18 H 2.609078 1.779963 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065740 0.274822 0.652378 2 6 0 -1.953711 -0.254160 -0.489237 3 7 0 -3.414459 -0.000897 -0.153866 4 1 0 -4.031426 -0.368436 -0.947067 5 1 0 -3.664348 -0.506029 0.755692 6 1 0 -3.575893 1.050057 -0.034142 7 1 0 -1.699151 0.260414 -1.415797 8 1 0 -1.789260 -1.324758 -0.611200 9 6 0 0.414228 0.018227 0.312595 10 6 0 1.272262 1.110591 -0.003185 11 7 0 2.569653 0.587686 -0.272533 12 6 0 2.513450 -0.827851 -0.123219 13 7 0 1.181325 -1.179797 0.238410 14 1 0 3.408030 -1.428982 -0.285915 15 1 0 3.369576 1.248981 -0.532751 16 1 0 1.094399 2.184363 -0.062167 17 1 0 -1.320300 -0.239752 1.578938 18 1 0 -1.230191 1.345420 0.774341 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1999988 0.9596335 0.8859350 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.1485638823 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.96D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -360.526793215 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0127 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66841 -14.51481 -14.44376 -10.42340 -10.37170 Alpha occ. eigenvalues -- -10.36492 -10.34515 -10.34155 -1.18543 -1.08464 Alpha occ. eigenvalues -- -0.96813 -0.93850 -0.85574 -0.80894 -0.77576 Alpha occ. eigenvalues -- -0.76362 -0.71855 -0.68386 -0.66661 -0.65270 Alpha occ. eigenvalues -- -0.62846 -0.56339 -0.55577 -0.54252 -0.52769 Alpha occ. eigenvalues -- -0.51833 -0.51192 -0.38437 -0.37598 -0.33778 Alpha virt. eigenvalues -- -0.17628 -0.11231 -0.11135 -0.10454 -0.08639 Alpha virt. eigenvalues -- -0.05086 -0.04285 -0.02094 -0.01227 -0.00353 Alpha virt. eigenvalues -- 0.00740 0.02394 0.04344 0.06325 0.06904 Alpha virt. eigenvalues -- 0.09455 0.11419 0.19140 0.24224 0.27898 Alpha virt. eigenvalues -- 0.34077 0.35218 0.36133 0.37740 0.41660 Alpha virt. eigenvalues -- 0.43665 0.44338 0.46055 0.46475 0.47057 Alpha virt. eigenvalues -- 0.50422 0.51311 0.52503 0.54293 0.55736 Alpha virt. eigenvalues -- 0.59464 0.59856 0.60052 0.64055 0.65134 Alpha virt. eigenvalues -- 0.68140 0.69138 0.70221 0.71365 0.73479 Alpha virt. eigenvalues -- 0.73934 0.75238 0.76462 0.77517 0.80015 Alpha virt. eigenvalues -- 0.80284 0.87288 0.89779 0.95531 1.01693 Alpha virt. eigenvalues -- 1.08898 1.14748 1.17762 1.18377 1.25492 Alpha virt. eigenvalues -- 1.26320 1.29677 1.30381 1.32931 1.37242 Alpha virt. eigenvalues -- 1.42179 1.43292 1.45555 1.56137 1.59819 Alpha virt. eigenvalues -- 1.65795 1.67360 1.72799 1.74506 1.76085 Alpha virt. eigenvalues -- 1.79208 1.79705 1.83463 1.86577 1.91098 Alpha virt. eigenvalues -- 1.94174 2.01715 2.03529 2.06270 2.06719 Alpha virt. eigenvalues -- 2.08505 2.09859 2.14256 2.17008 2.20049 Alpha virt. eigenvalues -- 2.23392 2.31382 2.35434 2.38392 2.44858 Alpha virt. eigenvalues -- 2.49188 2.55924 2.58880 2.60287 2.76033 Alpha virt. eigenvalues -- 2.83529 2.89465 3.52631 3.71996 3.86923 Alpha virt. eigenvalues -- 3.97404 4.05324 4.13580 4.25860 4.38055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156859 0.311431 -0.042846 0.003188 0.000445 -0.000038 2 C 0.311431 5.231029 0.125292 -0.015546 -0.022438 -0.021795 3 N -0.042846 0.125292 6.823085 0.293866 0.294494 0.295021 4 H 0.003188 -0.015546 0.293866 0.309852 -0.012356 -0.012818 5 H 0.000445 -0.022438 0.294494 -0.012356 0.312867 -0.013315 6 H -0.000038 -0.021795 0.295021 -0.012818 -0.013315 0.317174 7 H -0.031680 0.367875 -0.027524 -0.001801 0.003395 -0.002387 8 H -0.033318 0.380743 -0.029179 -0.001527 -0.002372 0.003076 9 C 0.379482 -0.042928 0.002782 -0.000058 -0.000023 -0.000046 10 C -0.064124 -0.003179 -0.000012 0.000002 0.000005 0.000003 11 N 0.003506 -0.000032 0.000000 -0.000000 -0.000000 0.000000 12 C 0.004801 0.000174 -0.000000 -0.000000 -0.000000 -0.000000 13 N -0.051716 -0.000882 0.000009 0.000001 0.000005 0.000000 14 H -0.000094 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H -0.000068 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.001112 0.000036 -0.000002 -0.000000 -0.000000 0.000001 17 H 0.358819 -0.051290 -0.001134 -0.000058 0.005506 -0.000207 18 H 0.374936 -0.042792 -0.002169 -0.000080 -0.000372 0.004933 7 8 9 10 11 12 1 C -0.031680 -0.033318 0.379482 -0.064124 0.003506 0.004801 2 C 0.367875 0.380743 -0.042928 -0.003179 -0.000032 0.000174 3 N -0.027524 -0.029179 0.002782 -0.000012 0.000000 -0.000000 4 H -0.001801 -0.001527 -0.000058 0.000002 -0.000000 -0.000000 5 H 0.003395 -0.002372 -0.000023 0.000005 -0.000000 -0.000000 6 H -0.002387 0.003076 -0.000046 0.000003 0.000000 -0.000000 7 H 0.472207 -0.022484 0.004115 0.003218 -0.000067 -0.000097 8 H -0.022484 0.445435 -0.000920 0.000382 0.000009 -0.000097 9 C 0.004115 -0.000920 4.674128 0.528374 -0.051029 -0.063654 10 C 0.003218 0.000382 0.528374 5.016839 0.362754 -0.102646 11 N -0.000067 0.000009 -0.051029 0.362754 6.751035 0.346281 12 C -0.000097 -0.000097 -0.063654 -0.102646 0.346281 4.773285 13 N -0.000014 0.003966 0.386626 -0.063708 -0.067348 0.459001 14 H -0.000000 0.000001 0.002788 0.003526 -0.045006 0.377271 15 H 0.000000 -0.000001 0.004710 -0.024651 0.289663 -0.014031 16 H -0.000036 -0.000011 -0.029264 0.352869 -0.039337 0.004438 17 H 0.004909 -0.003157 -0.020925 0.002292 -0.000059 0.000063 18 H -0.004165 0.003938 -0.022565 -0.003926 0.000083 -0.000091 13 14 15 16 17 18 1 C -0.051716 -0.000094 -0.000068 -0.001112 0.358819 0.374936 2 C -0.000882 -0.000000 -0.000000 0.000036 -0.051290 -0.042792 3 N 0.000009 -0.000000 -0.000000 -0.000002 -0.001134 -0.002169 4 H 0.000001 0.000000 0.000000 -0.000000 -0.000058 -0.000080 5 H 0.000005 -0.000000 0.000000 -0.000000 0.005506 -0.000372 6 H 0.000000 0.000000 0.000000 0.000001 -0.000207 0.004933 7 H -0.000014 -0.000000 0.000000 -0.000036 0.004909 -0.004165 8 H 0.003966 0.000001 -0.000001 -0.000011 -0.003157 0.003938 9 C 0.386626 0.002788 0.004710 -0.029264 -0.020925 -0.022565 10 C -0.063708 0.003526 -0.024651 0.352869 0.002292 -0.003926 11 N -0.067348 -0.045006 0.289663 -0.039337 -0.000059 0.000083 12 C 0.459001 0.377271 -0.014031 0.004438 0.000063 -0.000091 13 N 6.851736 -0.026390 0.003910 0.004385 0.001292 0.001813 14 H -0.026390 0.476033 0.000281 -0.000083 -0.000001 0.000002 15 H 0.003910 0.000281 0.372599 0.000395 0.000001 -0.000007 16 H 0.004385 -0.000083 0.000395 0.534676 -0.000101 0.003163 17 H 0.001292 -0.000001 0.000001 -0.000101 0.539880 -0.029175 18 H 0.001813 0.000002 -0.000007 0.003163 -0.029175 0.537310 Mulliken charges: 1 1 C -0.368472 2 C -0.215697 3 N -0.731683 4 H 0.437333 5 H 0.434159 6 H 0.430397 7 H 0.234536 8 H 0.255514 9 C 0.248404 10 C -0.008017 11 N -0.550455 12 C 0.215303 13 N -0.502687 14 H 0.211673 15 H 0.367199 16 H 0.169983 17 H 0.193345 18 H 0.179164 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004038 2 C 0.274353 3 N 0.570206 9 C 0.248404 10 C 0.161966 11 N -0.183255 12 C 0.426976 13 N -0.502687 Electronic spatial extent (au): = 1274.3760 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4394 Y= 2.8075 Z= -1.6418 Tot= 10.9342 Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.4121 YY= -42.2250 ZZ= -45.4026 XY= 3.8372 XZ= -1.3263 YZ= 0.0579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.4839 YY= -20.1532 ZZ= -23.3308 XY= 3.8372 XZ= -1.3263 YZ= 0.0579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -130.3153 YYY= 15.4912 ZZZ= -2.7936 XYY= -4.5410 XXY= 4.1318 XXZ= -21.5381 XZZ= -18.2053 YZZ= -0.7199 YYZ= -4.0625 XYZ= -1.4331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -343.7705 YYYY= -203.5664 ZZZZ= -97.9426 XXXY= 28.0228 XXXZ= 0.1571 YYYX= 12.9229 YYYZ= 1.3965 ZZZX= 3.9972 ZZZY= -2.1901 XXYY= -173.6965 XXZZ= -196.6929 YYZZ= -54.5187 XXYZ= -6.2472 YYXZ= -8.0026 ZZXY= 7.7165 N-N= 3.591485638823D+02 E-N=-1.544602798290D+03 KE= 3.559990792959D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028347000 -0.016257681 0.007321605 2 6 -0.007327477 -0.001166981 -0.019335187 3 7 0.013194237 -0.000073301 0.013867576 4 1 0.007169399 -0.000068601 -0.030343060 5 1 -0.010207645 0.026680624 0.012119990 6 1 -0.009929360 -0.027132924 0.012491676 7 1 0.003685951 0.001290478 0.005384287 8 1 0.003010751 -0.001275874 0.004903977 9 6 -0.051215141 0.034683807 -0.033517690 10 6 -0.023021377 -0.029046951 0.004286941 11 7 0.020932887 -0.001608031 0.008490515 12 6 0.086272279 0.031636238 0.018536451 13 7 -0.033063646 0.030676341 -0.022420865 14 1 0.010589636 -0.005473968 0.005672946 15 1 0.016195354 -0.035898714 0.019076340 16 1 -0.002136111 -0.005612449 0.000641650 17 1 0.004734370 -0.003486200 -0.002427163 18 1 -0.000537108 0.002134184 -0.004749988 ------------------------------------------------------------------- Cartesian Forces: Max 0.086272279 RMS 0.021642644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088986989 RMS 0.017332423 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00839 0.01368 Eigenvalues --- 0.01368 0.01368 0.01536 0.01620 0.03837 Eigenvalues --- 0.04356 0.04894 0.05410 0.05715 0.05715 Eigenvalues --- 0.07653 0.08669 0.11700 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21948 0.21983 0.22183 0.24028 0.25000 Eigenvalues --- 0.28519 0.28519 0.30367 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37650 0.38201 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-6.36935969D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.07588064 RMS(Int)= 0.00173909 Iteration 2 RMS(Cart)= 0.00259516 RMS(Int)= 0.00014693 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00014691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00091 0.00000 -0.00197 -0.00197 2.90821 R2 2.91018 -0.02341 0.00000 -0.05060 -0.05060 2.85958 R3 2.05980 0.00589 0.00000 0.01078 0.01078 2.07058 R4 2.05980 0.00307 0.00000 0.00563 0.00563 2.06543 R5 2.87238 0.00293 0.00000 0.00601 0.00601 2.87839 R6 2.05980 0.00111 0.00000 0.00203 0.00203 2.06184 R7 2.05980 0.00126 0.00000 0.00230 0.00230 2.06210 R8 2.02201 -0.03034 0.00000 -0.05249 -0.05249 1.96951 R9 2.02201 -0.03064 0.00000 -0.05300 -0.05300 1.96901 R10 2.02201 -0.03100 0.00000 -0.05363 -0.05363 1.96838 R11 2.69191 -0.04387 0.00000 -0.06588 -0.06613 2.62578 R12 2.69191 -0.04598 0.00000 -0.07220 -0.07233 2.61958 R13 2.69191 -0.05337 0.00000 -0.08165 -0.08168 2.61024 R14 2.05980 -0.00600 0.00000 -0.01099 -0.01099 2.04881 R15 2.69191 -0.04521 0.00000 -0.07243 -0.07220 2.61971 R16 2.02201 -0.04274 0.00000 -0.07394 -0.07394 1.94807 R17 2.69191 -0.08899 0.00000 -0.14231 -0.14213 2.54978 R18 2.05980 -0.00850 0.00000 -0.01557 -0.01557 2.04423 A1 1.91063 -0.00143 0.00000 -0.00311 -0.00310 1.90753 A2 1.91063 -0.00067 0.00000 -0.00224 -0.00224 1.90839 A3 1.91063 0.00425 0.00000 0.01784 0.01784 1.92847 A4 1.91063 0.00158 0.00000 0.00464 0.00463 1.91527 A5 1.91063 -0.00245 0.00000 -0.01125 -0.01124 1.89939 A6 1.91063 -0.00128 0.00000 -0.00587 -0.00589 1.90475 A7 1.91063 0.00702 0.00000 0.01926 0.01937 1.93000 A8 1.91063 0.00161 0.00000 0.01504 0.01517 1.92580 A9 1.91063 0.00104 0.00000 0.01131 0.01146 1.92210 A10 1.91063 -0.00540 0.00000 -0.02253 -0.02282 1.88781 A11 1.91063 -0.00567 0.00000 -0.02498 -0.02521 1.88542 A12 1.91063 0.00140 0.00000 0.00189 0.00128 1.91191 A13 1.91063 0.00838 0.00000 0.02916 0.02888 1.93952 A14 1.91063 0.00419 0.00000 0.01353 0.01337 1.92400 A15 1.91063 0.00515 0.00000 0.01705 0.01685 1.92749 A16 1.91063 -0.00600 0.00000 -0.01957 -0.01981 1.89083 A17 1.91063 -0.00624 0.00000 -0.01986 -0.02016 1.89047 A18 1.91063 -0.00548 0.00000 -0.02031 -0.02038 1.89025 A19 2.09440 0.01920 0.00000 0.04403 0.04419 2.13859 A20 2.30383 -0.03824 0.00000 -0.09409 -0.09392 2.20991 A21 1.88496 0.01904 0.00000 0.05006 0.04972 1.93468 A22 1.88496 -0.01999 0.00000 -0.04504 -0.04530 1.83966 A23 2.30383 0.00994 0.00000 0.02232 0.02245 2.32628 A24 2.09440 0.01006 0.00000 0.02272 0.02284 2.11724 A25 1.88496 -0.00173 0.00000 -0.00361 -0.00344 1.88152 A26 2.09440 0.01035 0.00000 0.03378 0.03369 2.12809 A27 2.30383 -0.00862 0.00000 -0.03017 -0.03026 2.27358 A28 1.88496 0.01995 0.00000 0.04623 0.04658 1.93154 A29 2.09440 0.00042 0.00000 0.01195 0.01177 2.10617 A30 2.30383 -0.02037 0.00000 -0.05818 -0.05836 2.24548 A31 1.88496 -0.01727 0.00000 -0.04764 -0.04757 1.83738 D1 3.14159 0.00001 0.00000 -0.00400 -0.00401 3.13758 D2 -1.04720 -0.00132 0.00000 -0.01058 -0.01055 -1.05775 D3 1.04720 0.00202 0.00000 0.00787 0.00787 1.05506 D4 1.04720 -0.00064 0.00000 -0.00640 -0.00642 1.04078 D5 3.14159 -0.00197 0.00000 -0.01298 -0.01295 3.12864 D6 -1.04720 0.00137 0.00000 0.00547 0.00546 -1.04174 D7 -1.04720 -0.00126 0.00000 -0.00877 -0.00879 -1.05599 D8 1.04720 -0.00260 0.00000 -0.01535 -0.01533 1.03187 D9 3.14159 0.00074 0.00000 0.00310 0.00309 -3.13851 D10 1.92046 0.00158 0.00000 0.00960 0.00964 1.93010 D11 -1.22113 0.00187 0.00000 0.01262 0.01259 -1.20854 D12 -2.26833 0.00085 0.00000 0.00779 0.00782 -2.26051 D13 0.87327 0.00114 0.00000 0.01081 0.01077 0.88404 D14 -0.17393 -0.00125 0.00000 -0.00345 -0.00341 -0.17734 D15 2.96766 -0.00096 0.00000 -0.00043 -0.00046 2.96720 D16 3.14159 0.00040 0.00000 0.00278 0.00280 -3.13880 D17 -1.04720 0.00075 0.00000 0.00495 0.00499 -1.04220 D18 1.04720 -0.00024 0.00000 -0.00120 -0.00126 1.04594 D19 1.04720 -0.00257 0.00000 -0.01364 -0.01340 1.03380 D20 -3.14159 -0.00222 0.00000 -0.01147 -0.01120 3.13039 D21 -1.04720 -0.00320 0.00000 -0.01762 -0.01746 -1.06465 D22 -1.04720 0.00250 0.00000 0.01313 0.01293 -1.03426 D23 1.04720 0.00285 0.00000 0.01531 0.01513 1.06233 D24 3.14159 0.00186 0.00000 0.00916 0.00887 -3.13272 D25 3.14159 -0.00001 0.00000 -0.00004 0.00009 -3.14150 D26 0.00000 0.00051 0.00000 0.00497 0.00509 0.00509 D27 0.00000 -0.00024 0.00000 -0.00240 -0.00244 -0.00244 D28 -3.14159 0.00029 0.00000 0.00261 0.00255 -3.13904 D29 3.14159 -0.00009 0.00000 -0.00101 -0.00089 3.14071 D30 -0.00000 0.00017 0.00000 0.00174 0.00178 0.00178 D31 0.00000 0.00022 0.00000 0.00214 0.00212 0.00212 D32 3.14159 0.00039 0.00000 0.00381 0.00382 -3.13777 D33 3.14159 -0.00023 0.00000 -0.00216 -0.00214 3.13945 D34 -0.00000 -0.00006 0.00000 -0.00049 -0.00043 -0.00043 D35 -0.00000 -0.00011 0.00000 -0.00107 -0.00111 -0.00111 D36 3.14159 0.00009 0.00000 0.00087 0.00088 -3.14071 D37 3.14159 -0.00031 0.00000 -0.00301 -0.00301 3.13858 D38 0.00000 -0.00011 0.00000 -0.00108 -0.00101 -0.00101 D39 0.00000 -0.00004 0.00000 -0.00042 -0.00039 -0.00039 D40 3.14159 -0.00027 0.00000 -0.00267 -0.00259 3.13900 Item Value Threshold Converged? Maximum Force 0.088987 0.000450 NO RMS Force 0.017332 0.000300 NO Maximum Displacement 0.287932 0.001800 NO RMS Displacement 0.076470 0.001200 NO Predicted change in Energy=-3.286620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028846 0.029343 -0.035901 2 6 0 -0.038272 0.016513 1.502975 3 7 0 1.383468 -0.039172 2.046690 4 1 0 1.386900 -0.050933 3.088840 5 1 0 1.865634 -0.898353 1.707589 6 1 0 1.927876 0.789275 1.726888 7 1 0 -0.514081 0.920216 1.886871 8 1 0 -0.573995 -0.861317 1.867903 9 6 0 -1.453271 0.079087 -0.544218 10 6 0 -1.983309 1.198624 -1.173840 11 7 0 -3.286100 0.861839 -1.485676 12 6 0 -3.507476 -0.432275 -1.040626 13 7 0 -2.397249 -0.932517 -0.459483 14 1 0 -4.469310 -0.907096 -1.180710 15 1 0 -3.918132 1.517665 -1.968509 16 1 0 -1.576520 2.170960 -1.427887 17 1 0 0.463698 -0.877810 -0.403386 18 1 0 0.509215 0.904930 -0.407975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538959 0.000000 3 N 2.517243 1.523179 0.000000 4 H 3.431442 2.133222 1.042222 0.000000 5 H 2.736684 2.122194 1.041953 1.689722 0.000000 6 H 2.741110 2.124391 1.041622 1.689236 1.688886 7 H 2.173973 1.091077 2.132290 2.449814 3.000397 8 H 2.171390 1.091218 2.130622 2.447962 2.445172 9 C 1.513224 2.489405 3.843681 4.613306 4.128094 10 C 2.545986 3.513672 4.820699 5.575854 5.245408 11 N 3.661229 4.493884 5.924044 6.602748 6.311544 12 C 3.650127 4.325123 5.797188 6.415047 6.053117 13 N 2.591125 3.211957 4.623072 5.261898 4.782211 14 H 4.680301 5.262063 6.739764 7.297758 6.962318 15 H 4.590928 5.418300 6.830266 7.495375 7.266553 16 H 2.986543 3.949405 5.071380 5.841190 5.576766 17 H 1.095706 2.164717 2.748121 3.705627 2.534180 18 H 1.092978 2.177328 2.771466 3.729842 3.093107 6 7 8 9 10 6 H 0.000000 7 H 2.450692 0.000000 8 H 3.000616 1.782641 0.000000 9 C 4.134542 2.738571 2.734194 0.000000 10 C 4.886630 3.406478 3.934682 1.389505 0.000000 11 N 6.124653 4.365956 4.644489 2.204157 1.381279 12 C 6.220479 4.399987 4.153183 2.174321 2.236216 13 N 5.143101 3.533316 2.957372 1.386224 2.285479 14 H 7.228816 5.328505 4.946677 3.236382 3.257960 15 H 6.954302 5.177689 5.617906 3.189616 2.115852 16 H 4.913496 3.698751 4.589335 2.274202 1.084185 17 H 3.075883 3.071519 2.497166 2.147150 3.300457 18 H 2.565855 2.512705 3.077758 2.133525 2.624020 11 12 13 14 15 11 N 0.000000 12 C 1.386293 0.000000 13 N 2.250076 1.349286 0.000000 14 H 2.149912 1.081759 2.194140 0.000000 15 H 1.030873 2.198152 3.254787 2.608426 0.000000 16 H 2.154020 3.264261 3.353055 4.231283 2.490425 17 H 4.273022 4.046578 2.862020 4.993962 5.233387 18 H 3.945594 4.280441 3.438953 5.354089 4.734144 16 17 18 16 H 0.000000 17 H 3.808817 0.000000 18 H 2.644493 1.783326 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005162 0.320709 0.647253 2 6 0 -1.895698 -0.239298 -0.476015 3 7 0 -3.367773 -0.020848 -0.151446 4 1 0 -3.979001 -0.399612 -0.905876 5 1 0 -3.614744 -0.498253 0.741166 6 1 0 -3.569968 0.995472 -0.045672 7 1 0 -1.677190 0.263335 -1.419446 8 1 0 -1.729965 -1.312130 -0.587020 9 6 0 0.448071 0.083626 0.298326 10 6 0 1.315124 1.117448 -0.033573 11 7 0 2.530891 0.510982 -0.282652 12 6 0 2.369048 -0.853707 -0.100331 13 7 0 1.099412 -1.139316 0.256075 14 1 0 3.199805 -1.531825 -0.242463 15 1 0 3.365709 1.052966 -0.551041 16 1 0 1.195122 2.192138 -0.111659 17 1 0 -1.247012 -0.185354 1.588518 18 1 0 -1.168763 1.394864 0.765693 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3455526 1.0048023 0.9264798 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.7277187119 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.66D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999856 0.015727 -0.000805 0.006323 Ang= 1.94 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -360.560214437 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012012555 -0.010535009 0.006866302 2 6 -0.005573609 0.000018027 -0.012760516 3 7 0.005471389 -0.000504970 0.007011246 4 1 0.002869146 -0.000120548 -0.011451093 5 1 -0.003275356 0.010140909 0.004361370 6 1 -0.003859547 -0.010200716 0.004261807 7 1 0.002458934 0.000342389 0.003489560 8 1 0.001437822 -0.000344316 0.002455234 9 6 -0.006813654 0.017161859 -0.010977390 10 6 -0.007666490 -0.011406671 0.002660414 11 7 0.003013550 0.001341538 0.000984479 12 6 0.027776133 0.012588728 0.004545373 13 7 -0.015165375 0.014612985 -0.009740919 14 1 0.003041715 -0.003939439 0.002489030 15 1 0.004047713 -0.015996189 0.007358205 16 1 0.000196112 -0.003070093 0.000679227 17 1 0.002628568 -0.000788762 -0.001128414 18 1 0.001425505 0.000700276 -0.001103916 ------------------------------------------------------------------- Cartesian Forces: Max 0.027776133 RMS 0.008107483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032860457 RMS 0.006475964 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.34D-02 DEPred=-3.29D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1192D-01 Trust test= 1.02D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00882 0.01368 Eigenvalues --- 0.01368 0.01368 0.01537 0.01622 0.03737 Eigenvalues --- 0.04354 0.04854 0.05370 0.05459 0.05553 Eigenvalues --- 0.07830 0.08700 0.11831 0.12388 0.15489 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.21881 0.21972 0.22188 0.22884 0.25531 Eigenvalues --- 0.28484 0.28800 0.30344 0.34741 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34852 0.35957 Eigenvalues --- 0.37230 0.37230 0.37230 0.37395 0.38049 Eigenvalues --- 0.41451 0.41790 0.46616 RFO step: Lambda=-4.26352161D-03 EMin= 2.29999913D-03 Quartic linear search produced a step of 0.44944. Iteration 1 RMS(Cart)= 0.10900924 RMS(Int)= 0.00435752 Iteration 2 RMS(Cart)= 0.00771011 RMS(Int)= 0.00021385 Iteration 3 RMS(Cart)= 0.00001756 RMS(Int)= 0.00021335 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90821 -0.00262 -0.00088 -0.01163 -0.01252 2.89569 R2 2.85958 -0.00689 -0.02274 0.00374 -0.01900 2.84058 R3 2.07058 0.00221 0.00485 0.00142 0.00627 2.07686 R4 2.06543 0.00164 0.00253 0.00273 0.00526 2.07069 R5 2.87839 0.00264 0.00270 0.00798 0.01068 2.88907 R6 2.06184 0.00044 0.00091 0.00036 0.00127 2.06311 R7 2.06210 0.00039 0.00103 -0.00003 0.00101 2.06311 R8 1.96951 -0.01144 -0.02359 -0.00734 -0.03093 1.93859 R9 1.96901 -0.01130 -0.02382 -0.00643 -0.03026 1.93875 R10 1.96838 -0.01144 -0.02410 -0.00654 -0.03064 1.93774 R11 2.62578 -0.01287 -0.02972 0.00348 -0.02641 2.59937 R12 2.61958 -0.01423 -0.03251 -0.00026 -0.03278 2.58680 R13 2.61024 -0.00902 -0.03671 0.02666 -0.01014 2.60010 R14 2.04881 -0.00284 -0.00494 -0.00385 -0.00879 2.04002 R15 2.61971 -0.01784 -0.03245 -0.01373 -0.04605 2.57366 R16 1.94807 -0.01610 -0.03323 -0.01030 -0.04353 1.90454 R17 2.54978 -0.03286 -0.06388 -0.01954 -0.08326 2.46653 R18 2.04423 -0.00130 -0.00700 0.00574 -0.00126 2.04297 A1 1.90753 -0.00130 -0.00139 -0.00281 -0.00428 1.90325 A2 1.90839 -0.00029 -0.00101 -0.01045 -0.01150 1.89690 A3 1.92847 0.00123 0.00802 -0.00194 0.00598 1.93445 A4 1.91527 0.00065 0.00208 -0.00322 -0.00120 1.91407 A5 1.89939 0.00076 -0.00505 0.02963 0.02453 1.92392 A6 1.90475 -0.00105 -0.00265 -0.01109 -0.01375 1.89099 A7 1.93000 0.00290 0.00870 0.00284 0.01166 1.94166 A8 1.92580 0.00174 0.00682 0.01675 0.02368 1.94948 A9 1.92210 0.00064 0.00515 0.00152 0.00678 1.92888 A10 1.88781 -0.00304 -0.01026 -0.01062 -0.02126 1.86656 A11 1.88542 -0.00280 -0.01133 -0.01155 -0.02309 1.86233 A12 1.91191 0.00040 0.00057 0.00024 -0.00003 1.91188 A13 1.93952 0.00319 0.01298 0.00250 0.01526 1.95478 A14 1.92400 0.00171 0.00601 0.00150 0.00740 1.93141 A15 1.92749 0.00221 0.00757 0.00345 0.01087 1.93836 A16 1.89083 -0.00242 -0.00890 -0.00184 -0.01091 1.87992 A17 1.89047 -0.00248 -0.00906 -0.00040 -0.00970 1.88077 A18 1.89025 -0.00250 -0.00916 -0.00555 -0.01475 1.87550 A19 2.13859 0.01943 0.01986 0.07350 0.09342 2.23201 A20 2.20991 -0.01986 -0.04221 -0.04113 -0.08326 2.12665 A21 1.93468 0.00043 0.02235 -0.03240 -0.01026 1.92442 A22 1.83966 -0.00584 -0.02036 0.00964 -0.01100 1.82865 A23 2.32628 0.00164 0.01009 -0.01593 -0.00574 2.32054 A24 2.11724 0.00420 0.01027 0.00625 0.01662 2.13386 A25 1.88152 -0.00111 -0.00154 -0.00228 -0.00382 1.87770 A26 2.12809 0.00852 0.01514 0.04114 0.05627 2.18436 A27 2.27358 -0.00741 -0.01360 -0.03887 -0.05248 2.22109 A28 1.93154 0.00530 0.02094 -0.01184 0.00933 1.94087 A29 2.10617 0.00288 0.00529 0.02156 0.02673 2.13290 A30 2.24548 -0.00818 -0.02623 -0.00973 -0.03608 2.20940 A31 1.83738 0.00122 -0.02138 0.03686 0.01567 1.85305 D1 3.13758 -0.00093 -0.00180 -0.06291 -0.06476 3.07282 D2 -1.05775 -0.00175 -0.00474 -0.06355 -0.06824 -1.12599 D3 1.05506 0.00030 0.00354 -0.05135 -0.04776 1.00730 D4 1.04078 -0.00076 -0.00288 -0.05091 -0.05387 0.98691 D5 3.12864 -0.00158 -0.00582 -0.05155 -0.05736 3.07128 D6 -1.04174 0.00047 0.00245 -0.03935 -0.03687 -1.07861 D7 -1.05599 -0.00005 -0.00395 -0.02935 -0.03336 -1.08935 D8 1.03187 -0.00087 -0.00689 -0.02998 -0.03685 0.99502 D9 -3.13851 0.00118 0.00139 -0.01778 -0.01637 3.12831 D10 1.93010 0.00114 0.00433 0.07225 0.07670 2.00680 D11 -1.20854 0.00141 0.00566 0.08479 0.09040 -1.11814 D12 -2.26051 0.00039 0.00351 0.05576 0.05935 -2.20116 D13 0.88404 0.00066 0.00484 0.06830 0.07306 0.95709 D14 -0.17734 -0.00004 -0.00153 0.05823 0.05674 -0.12060 D15 2.96720 0.00023 -0.00021 0.07077 0.07045 3.03765 D16 -3.13880 0.00051 0.00126 0.00948 0.01073 -3.12807 D17 -1.04220 0.00068 0.00224 0.00979 0.01204 -1.03017 D18 1.04594 0.00007 -0.00057 0.00605 0.00540 1.05133 D19 1.03380 -0.00146 -0.00602 -0.00609 -0.01180 1.02200 D20 3.13039 -0.00129 -0.00503 -0.00579 -0.01050 3.11989 D21 -1.06465 -0.00190 -0.00785 -0.00953 -0.01714 -1.08179 D22 -1.03426 0.00127 0.00581 0.00579 0.01137 -1.02289 D23 1.06233 0.00145 0.00680 0.00610 0.01268 1.07500 D24 -3.13272 0.00084 0.00399 0.00236 0.00603 -3.12668 D25 -3.14150 0.00004 0.00004 0.00226 0.00300 -3.13850 D26 0.00509 0.00047 0.00229 0.01346 0.01621 0.02130 D27 -0.00244 -0.00023 -0.00110 -0.00855 -0.00955 -0.01199 D28 -3.13904 0.00020 0.00115 0.00264 0.00366 -3.13538 D29 3.14071 -0.00001 -0.00040 -0.00239 -0.00184 3.13887 D30 0.00178 0.00019 0.00080 0.00877 0.00951 0.01129 D31 0.00212 0.00018 0.00095 0.00497 0.00600 0.00812 D32 -3.13777 0.00035 0.00172 0.01068 0.01265 -3.12512 D33 3.13945 -0.00019 -0.00096 -0.00465 -0.00550 3.13395 D34 -0.00043 -0.00001 -0.00019 0.00106 0.00115 0.00071 D35 -0.00111 -0.00007 -0.00050 0.00035 -0.00035 -0.00146 D36 -3.14071 0.00007 0.00040 0.00163 0.00193 -3.13878 D37 3.13858 -0.00025 -0.00135 -0.00589 -0.00703 3.13155 D38 -0.00101 -0.00010 -0.00046 -0.00461 -0.00476 -0.00577 D39 -0.00039 -0.00007 -0.00018 -0.00551 -0.00555 -0.00594 D40 3.13900 -0.00021 -0.00117 -0.00687 -0.00785 3.13115 Item Value Threshold Converged? Maximum Force 0.032860 0.000450 NO RMS Force 0.006476 0.000300 NO Maximum Displacement 0.318501 0.001800 NO RMS Displacement 0.109062 0.001200 NO Predicted change in Energy=-7.432384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015892 0.120700 -0.051095 2 6 0 -0.054386 0.054210 1.479311 3 7 0 1.347360 -0.129166 2.061380 4 1 0 1.333570 -0.187954 3.085457 5 1 0 1.777535 -0.989738 1.705116 6 1 0 1.959414 0.651284 1.801101 7 1 0 -0.461767 0.969581 1.912963 8 1 0 -0.646044 -0.801513 1.810372 9 6 0 -1.422712 0.203564 -0.574079 10 6 0 -2.011309 1.244663 -1.253596 11 7 0 -3.297369 0.821320 -1.498478 12 6 0 -3.430571 -0.422619 -0.960232 13 7 0 -2.320782 -0.813999 -0.395596 14 1 0 -4.354723 -0.980401 -1.020093 15 1 0 -3.997258 1.349121 -1.995788 16 1 0 -1.647377 2.204760 -1.587007 17 1 0 0.466916 -0.790552 -0.431058 18 1 0 0.565625 0.985719 -0.389135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532334 0.000000 3 N 2.526547 1.528830 0.000000 4 H 3.428451 2.136532 1.025855 0.000000 5 H 2.744764 2.120554 1.025943 1.656896 0.000000 6 H 2.759345 2.124955 1.025406 1.656976 1.653858 7 H 2.185619 1.091750 2.121842 2.436773 2.982717 8 H 2.170859 1.091752 2.118659 2.433346 2.433155 9 C 1.503171 2.472051 3.837923 4.598107 4.106128 10 C 2.586696 3.565882 4.914991 5.662861 5.301120 11 N 3.654296 4.469075 5.928704 6.593686 6.268780 12 C 3.575158 4.192536 5.660819 6.254575 5.877931 13 N 2.510948 3.066858 4.467773 5.085662 4.608696 14 H 4.580047 5.080388 6.537111 7.059759 6.710547 15 H 4.598057 5.412888 6.871018 7.523256 7.246737 16 H 3.060078 4.069987 5.265585 6.036807 5.724763 17 H 1.099024 2.152879 2.724859 3.671524 2.514088 18 H 1.095761 2.177892 2.803409 3.747004 3.123627 6 7 8 9 10 6 H 0.000000 7 H 2.444574 0.000000 8 H 2.983139 1.783608 0.000000 9 C 4.157008 2.774091 2.701666 0.000000 10 C 5.044791 3.536079 3.929210 1.375529 0.000000 11 N 6.208857 4.438531 4.540000 2.179559 1.375913 12 C 6.150623 4.359733 3.946314 2.138390 2.209116 13 N 5.029176 3.459269 2.769693 1.368875 2.251672 14 H 7.105621 5.249796 4.668814 3.193335 3.239911 15 H 7.098259 5.284136 5.508422 3.156239 2.122676 16 H 5.186666 3.896297 4.645700 2.254170 1.079535 17 H 3.047781 3.074891 2.502560 2.139957 3.310631 18 H 2.617562 2.521002 3.082235 2.144634 2.730373 11 12 13 14 15 11 N 0.000000 12 C 1.361923 0.000000 13 N 2.200986 1.305229 0.000000 14 H 2.143140 1.081093 2.134151 0.000000 15 H 1.007837 2.128984 3.170217 2.550772 0.000000 16 H 2.155045 3.236625 3.314489 4.218574 2.534001 17 H 4.231709 3.950418 2.788023 4.861194 5.191863 18 H 4.022486 4.275412 3.401525 5.336062 4.851113 16 17 18 16 H 0.000000 17 H 3.844262 0.000000 18 H 2.796128 1.779505 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987700 0.457351 0.591270 2 6 0 -1.863484 -0.228369 -0.462693 3 7 0 -3.348326 -0.083662 -0.128586 4 1 0 -3.945150 -0.549885 -0.820550 5 1 0 -3.554657 -0.494216 0.788710 6 1 0 -3.623435 0.903499 -0.092714 7 1 0 -1.716582 0.205357 -1.453762 8 1 0 -1.652605 -1.298989 -0.497673 9 6 0 0.458218 0.203198 0.268392 10 6 0 1.416674 1.120803 -0.094160 11 7 0 2.560379 0.378782 -0.279846 12 6 0 2.248921 -0.924774 -0.037833 13 7 0 0.992110 -1.057108 0.288566 14 1 0 2.981694 -1.715981 -0.113980 15 1 0 3.459100 0.753172 -0.540362 16 1 0 1.398803 2.192960 -0.218879 17 1 0 -1.226532 0.034067 1.576991 18 1 0 -1.185555 1.534679 0.621415 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4991270 1.0251054 0.9421455 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.3562297627 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999100 0.041392 0.000934 0.009218 Ang= 4.86 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -360.566800767 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001916890 -0.003595207 0.003022201 2 6 -0.003700493 0.000379339 -0.003892128 3 7 -0.001315610 0.000086968 0.000222832 4 1 0.000167905 -0.000154738 0.001221251 5 1 0.000956681 -0.001047804 -0.000478010 6 1 0.001406758 0.000792697 -0.000231395 7 1 0.001065382 -0.000097024 0.001459670 8 1 -0.000119901 0.000204138 0.000451104 9 6 0.003528220 0.009064512 -0.002782266 10 6 -0.001060959 -0.000179574 -0.000992033 11 7 0.003528754 0.004571692 -0.000480750 12 6 -0.008323325 0.002678099 -0.004037434 13 7 0.008058327 -0.013004527 0.009275376 14 1 0.000215953 -0.000831636 0.000612628 15 1 -0.003226223 0.000347468 -0.001556266 16 1 0.000054319 0.000136986 -0.000332529 17 1 0.000576908 0.000388838 -0.001323259 18 1 0.000104196 0.000259771 -0.000158991 ------------------------------------------------------------------- Cartesian Forces: Max 0.013004527 RMS 0.003426321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010153042 RMS 0.001927696 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.59D-03 DEPred=-7.43D-03 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4385D-01 Trust test= 8.86D-01 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00237 0.00902 0.01368 Eigenvalues --- 0.01368 0.01368 0.01536 0.01621 0.03676 Eigenvalues --- 0.04314 0.04791 0.05311 0.05406 0.05464 Eigenvalues --- 0.07949 0.08654 0.11873 0.12367 0.15055 Eigenvalues --- 0.15997 0.16000 0.16000 0.16008 0.16093 Eigenvalues --- 0.20585 0.22022 0.22088 0.22279 0.25651 Eigenvalues --- 0.28454 0.28767 0.30330 0.34790 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34853 0.37205 Eigenvalues --- 0.37229 0.37230 0.37249 0.37643 0.39400 Eigenvalues --- 0.41788 0.42029 0.59082 RFO step: Lambda=-1.79368559D-03 EMin= 2.29999449D-03 Quartic linear search produced a step of 0.02547. Iteration 1 RMS(Cart)= 0.09790398 RMS(Int)= 0.00299059 Iteration 2 RMS(Cart)= 0.00476046 RMS(Int)= 0.00002992 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00002957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89569 -0.00121 -0.00032 -0.00450 -0.00482 2.89087 R2 2.84058 -0.00234 -0.00048 -0.01009 -0.01057 2.83001 R3 2.07686 0.00039 0.00016 0.00156 0.00172 2.07857 R4 2.07069 0.00031 0.00013 0.00115 0.00129 2.07197 R5 2.88907 0.00143 0.00027 0.00506 0.00533 2.89440 R6 2.06311 0.00010 0.00003 0.00037 0.00041 2.06351 R7 2.06311 0.00004 0.00003 0.00021 0.00023 2.06335 R8 1.93859 0.00123 -0.00079 0.00106 0.00027 1.93886 R9 1.93875 0.00145 -0.00077 0.00164 0.00087 1.93962 R10 1.93774 0.00150 -0.00078 0.00177 0.00098 1.93872 R11 2.59937 0.00211 -0.00067 0.00184 0.00117 2.60054 R12 2.58680 0.00530 -0.00084 0.01015 0.00934 2.59614 R13 2.60010 0.00031 -0.00026 -0.00279 -0.00307 2.59703 R14 2.04002 0.00024 -0.00022 0.00019 -0.00004 2.03999 R15 2.57366 0.00446 -0.00117 0.00767 0.00649 2.58015 R16 1.90454 0.00319 -0.00111 0.00539 0.00428 1.90882 R17 2.46653 0.01015 -0.00212 0.01909 0.01699 2.48351 R18 2.04297 0.00021 -0.00003 0.00009 0.00006 2.04303 A1 1.90325 -0.00188 -0.00011 -0.00818 -0.00830 1.89495 A2 1.89690 0.00098 -0.00029 0.00399 0.00365 1.90054 A3 1.93445 0.00085 0.00015 0.00916 0.00931 1.94377 A4 1.91407 -0.00011 -0.00003 -0.00679 -0.00683 1.90724 A5 1.92392 0.00085 0.00062 0.00669 0.00733 1.93125 A6 1.89099 -0.00067 -0.00035 -0.00499 -0.00535 1.88565 A7 1.94166 -0.00020 0.00030 -0.00035 -0.00004 1.94163 A8 1.94948 0.00121 0.00060 0.01492 0.01551 1.96500 A9 1.92888 0.00013 0.00017 0.00213 0.00228 1.93116 A10 1.86656 -0.00086 -0.00054 -0.00919 -0.00976 1.85680 A11 1.86233 -0.00019 -0.00059 -0.00741 -0.00802 1.85431 A12 1.91188 -0.00019 -0.00000 -0.00146 -0.00159 1.91029 A13 1.95478 0.00008 0.00039 0.00210 0.00248 1.95726 A14 1.93141 0.00024 0.00019 0.00156 0.00175 1.93315 A15 1.93836 0.00071 0.00028 0.00529 0.00556 1.94391 A16 1.87992 -0.00021 -0.00028 -0.00249 -0.00277 1.87715 A17 1.88077 -0.00033 -0.00025 -0.00202 -0.00228 1.87848 A18 1.87550 -0.00056 -0.00038 -0.00504 -0.00542 1.87008 A19 2.23201 0.00476 0.00238 0.02228 0.02465 2.25666 A20 2.12665 -0.00796 -0.00212 -0.03571 -0.03784 2.08881 A21 1.92442 0.00320 -0.00026 0.01343 0.01318 1.93760 A22 1.82865 0.00076 -0.00028 -0.00126 -0.00158 1.82707 A23 2.32054 -0.00027 -0.00015 0.00110 0.00097 2.32151 A24 2.13386 -0.00049 0.00042 0.00014 0.00058 2.13444 A25 1.87770 0.00012 -0.00010 -0.00112 -0.00127 1.87642 A26 2.18436 0.00151 0.00143 0.01227 0.01372 2.19808 A27 2.22109 -0.00163 -0.00134 -0.01119 -0.01251 2.20859 A28 1.94087 0.00115 0.00024 0.00840 0.00863 1.94950 A29 2.13290 0.00047 0.00068 0.00401 0.00469 2.13759 A30 2.20940 -0.00163 -0.00092 -0.01242 -0.01334 2.19606 A31 1.85305 -0.00524 0.00040 -0.01933 -0.01889 1.83416 D1 3.07282 -0.00065 -0.00165 -0.09112 -0.09278 2.98004 D2 -1.12599 -0.00106 -0.00174 -0.09301 -0.09476 -1.22075 D3 1.00730 -0.00037 -0.00122 -0.08303 -0.08423 0.92307 D4 0.98691 0.00001 -0.00137 -0.08048 -0.08185 0.90506 D5 3.07128 -0.00040 -0.00146 -0.08237 -0.08383 2.98745 D6 -1.07861 0.00029 -0.00094 -0.07239 -0.07330 -1.15191 D7 -1.08935 -0.00029 -0.00085 -0.08232 -0.08319 -1.17254 D8 0.99502 -0.00070 -0.00094 -0.08421 -0.08516 0.90985 D9 3.12831 -0.00001 -0.00042 -0.07423 -0.07464 3.05367 D10 2.00680 0.00071 0.00195 0.14081 0.14276 2.14955 D11 -1.11814 0.00070 0.00230 0.14121 0.14348 -0.97465 D12 -2.20116 0.00072 0.00151 0.13674 0.13829 -2.06287 D13 0.95709 0.00070 0.00186 0.13714 0.13902 1.09611 D14 -0.12060 0.00034 0.00145 0.13049 0.13194 0.01135 D15 3.03765 0.00032 0.00179 0.13090 0.13267 -3.11286 D16 -3.12807 0.00037 0.00027 0.00940 0.00967 -3.11840 D17 -1.03017 0.00033 0.00031 0.00873 0.00903 -1.02114 D18 1.05133 0.00025 0.00014 0.00686 0.00699 1.05832 D19 1.02200 -0.00045 -0.00030 -0.00277 -0.00304 1.01896 D20 3.11989 -0.00049 -0.00027 -0.00345 -0.00368 3.11621 D21 -1.08179 -0.00057 -0.00044 -0.00531 -0.00572 -1.08752 D22 -1.02289 0.00029 0.00029 0.00713 0.00740 -1.01550 D23 1.07500 0.00024 0.00032 0.00645 0.00675 1.08176 D24 -3.12668 0.00016 0.00015 0.00459 0.00471 -3.12197 D25 -3.13850 0.00018 0.00008 0.00789 0.00803 -3.13047 D26 0.02130 0.00021 0.00041 0.00975 0.01020 0.03150 D27 -0.01199 0.00010 -0.00024 0.00711 0.00693 -0.00506 D28 -3.13538 0.00013 0.00009 0.00897 0.00910 -3.12628 D29 3.13887 -0.00013 -0.00005 -0.01017 -0.01014 3.12873 D30 0.01129 -0.00018 0.00024 -0.01001 -0.00974 0.00155 D31 0.00812 -0.00004 0.00015 -0.00181 -0.00163 0.00648 D32 -3.12512 0.00006 0.00032 0.00358 0.00394 -3.12118 D33 3.13395 -0.00007 -0.00014 -0.00340 -0.00350 3.13045 D34 0.00071 0.00003 0.00003 0.00198 0.00207 0.00279 D35 -0.00146 -0.00006 -0.00001 -0.00449 -0.00455 -0.00601 D36 -3.13878 -0.00001 0.00005 -0.00145 -0.00145 -3.14023 D37 3.13155 -0.00015 -0.00018 -0.00987 -0.01001 3.12155 D38 -0.00577 -0.00010 -0.00012 -0.00684 -0.00690 -0.01267 D39 -0.00594 0.00016 -0.00014 0.00887 0.00869 0.00275 D40 3.13115 0.00011 -0.00020 0.00572 0.00552 3.13668 Item Value Threshold Converged? Maximum Force 0.010153 0.000450 NO RMS Force 0.001928 0.000300 NO Maximum Displacement 0.341444 0.001800 NO RMS Displacement 0.097653 0.001200 NO Predicted change in Energy=-1.087691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004201 0.225213 -0.045833 2 6 0 -0.065159 0.076392 1.475473 3 7 0 1.321407 -0.206344 2.061519 4 1 0 1.293000 -0.330358 3.079600 5 1 0 1.720187 -1.061040 1.656580 6 1 0 1.975606 0.557744 1.859724 7 1 0 -0.430901 0.978225 1.970769 8 1 0 -0.693450 -0.771904 1.754467 9 6 0 -1.403640 0.271828 -0.576994 10 6 0 -2.014050 1.239940 -1.341153 11 7 0 -3.295628 0.780021 -1.527429 12 6 0 -3.402313 -0.414567 -0.874912 13 7 0 -2.274203 -0.751772 -0.291105 14 1 0 -4.316687 -0.991337 -0.865677 15 1 0 -4.018784 1.240030 -2.061981 16 1 0 -1.666951 2.168885 -1.767691 17 1 0 0.515748 -0.647072 -0.468475 18 1 0 0.550250 1.125099 -0.337336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529783 0.000000 3 N 2.526739 1.531650 0.000000 4 H 3.429244 2.140855 1.026000 0.000000 5 H 2.743386 2.124620 1.026405 1.655709 0.000000 6 H 2.767916 2.131682 1.025927 1.656131 1.651353 7 H 2.194489 1.091965 2.117079 2.431816 2.980687 8 H 2.170342 1.091876 2.115133 2.428359 2.432863 9 C 1.497576 2.458119 3.823124 4.583140 4.064933 10 C 2.597502 3.617375 4.979476 5.739814 5.312761 11 N 3.651908 4.466369 5.930470 6.596451 6.219792 12 C 3.555821 4.111199 5.565925 6.139318 5.750338 13 N 2.483459 2.947293 4.331368 4.925869 4.454691 14 H 4.555181 4.969560 6.400999 6.889898 6.542972 15 H 4.605603 5.431278 6.900209 7.557580 7.215151 16 H 3.083406 4.178801 5.406925 6.205139 5.799202 17 H 1.099934 2.154017 2.691505 3.645993 2.477479 18 H 1.096441 2.182840 2.849900 3.787543 3.181770 6 7 8 9 10 6 H 0.000000 7 H 2.445488 0.000000 8 H 2.983773 1.782882 0.000000 9 C 4.175960 2.817147 2.651312 0.000000 10 C 5.160267 3.680174 3.921015 1.376146 0.000000 11 N 6.269619 4.525851 4.466614 2.177431 1.374288 12 C 6.111108 4.343623 3.792000 2.134148 2.209536 13 N 4.939815 3.392157 2.585256 1.373816 2.266538 14 H 7.029965 5.198454 4.476734 3.188223 3.241421 15 H 7.195692 5.404120 5.447109 3.159364 2.130387 16 H 5.387220 4.113584 4.690579 2.255197 1.079514 17 H 3.000547 3.080203 2.533616 2.130775 3.274485 18 H 2.679665 2.512285 3.085619 2.145505 2.756169 11 12 13 14 15 11 N 0.000000 12 C 1.365357 0.000000 13 N 2.217700 1.314219 0.000000 14 H 2.148996 1.081123 2.135243 0.000000 15 H 1.010103 2.127642 3.185410 2.549292 0.000000 16 H 2.153894 3.237709 3.328558 4.221579 2.545681 17 H 4.205302 3.945941 2.797543 4.860937 5.163563 18 H 4.040566 4.275782 3.391506 5.333433 4.885046 16 17 18 16 H 0.000000 17 H 3.792327 0.000000 18 H 2.837496 1.777351 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976916 0.596241 0.493273 2 6 0 -1.844858 -0.235625 -0.452724 3 7 0 -3.327565 -0.128969 -0.083727 4 1 0 -3.920593 -0.699463 -0.696532 5 1 0 -3.486065 -0.443198 0.880454 6 1 0 -3.659307 0.839938 -0.144494 7 1 0 -1.761976 0.088655 -1.492128 8 1 0 -1.587518 -1.294281 -0.380498 9 6 0 0.461416 0.274558 0.227838 10 6 0 1.493463 1.116712 -0.117756 11 7 0 2.585510 0.293061 -0.250793 12 6 0 2.171796 -0.982461 0.006273 13 7 0 0.891942 -1.027983 0.301350 14 1 0 2.843331 -1.828957 -0.029990 15 1 0 3.523890 0.585582 -0.483566 16 1 0 1.556022 2.184971 -0.260090 17 1 0 -1.223425 0.328131 1.531158 18 1 0 -1.162973 1.669312 0.366445 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4760783 1.0418179 0.9475486 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.8397486620 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.44D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999306 0.036532 0.001007 0.007224 Ang= 4.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -360.567924226 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001556759 -0.001426330 0.001100971 2 6 -0.000925292 -0.000146238 -0.000279811 3 7 0.000214842 0.000398120 -0.000544938 4 1 -0.000388530 -0.000052429 0.001010863 5 1 0.000248598 -0.000939380 -0.000549009 6 1 0.000808593 0.000809023 -0.000125663 7 1 0.000286991 0.000041572 0.000144803 8 1 -0.000483028 0.000340894 -0.000718158 9 6 0.002066320 0.005213769 -0.001445822 10 6 0.001060307 -0.001218096 0.000717074 11 7 0.000284981 -0.001866455 0.001198685 12 6 -0.003873311 -0.000702130 -0.002167922 13 7 -0.001091853 -0.000572676 0.001745661 14 1 -0.000215517 0.000001272 -0.000001258 15 1 -0.001049915 0.000088401 -0.000455835 16 1 0.000240371 0.000102942 0.000219214 17 1 0.001113918 0.000173123 -0.000405602 18 1 0.000145764 -0.000245382 0.000556745 ------------------------------------------------------------------- Cartesian Forces: Max 0.005213769 RMS 0.001229129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003792272 RMS 0.000881071 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.12D-03 DEPred=-1.09D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 1.4270D+00 1.2860D+00 Trust test= 1.03D+00 RLast= 4.29D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00230 0.00239 0.00916 0.01365 Eigenvalues --- 0.01368 0.01390 0.01557 0.01659 0.03669 Eigenvalues --- 0.04348 0.04757 0.05270 0.05403 0.05438 Eigenvalues --- 0.08058 0.08680 0.11602 0.12321 0.14371 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16141 Eigenvalues --- 0.19397 0.21999 0.22180 0.22407 0.26744 Eigenvalues --- 0.28445 0.30267 0.31091 0.34784 0.34806 Eigenvalues --- 0.34813 0.34813 0.34822 0.34860 0.37202 Eigenvalues --- 0.37229 0.37230 0.37418 0.37760 0.38252 Eigenvalues --- 0.41786 0.46512 0.53525 RFO step: Lambda=-5.42484407D-04 EMin= 2.17022749D-03 Quartic linear search produced a step of 0.23637. Iteration 1 RMS(Cart)= 0.07447428 RMS(Int)= 0.00204890 Iteration 2 RMS(Cart)= 0.00291654 RMS(Int)= 0.00003812 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00003804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89087 -0.00109 -0.00114 -0.00425 -0.00539 2.88548 R2 2.83001 0.00251 -0.00250 0.00925 0.00675 2.83676 R3 2.07857 0.00055 0.00041 0.00209 0.00249 2.08107 R4 2.07197 -0.00028 0.00030 -0.00088 -0.00058 2.07140 R5 2.89440 0.00068 0.00126 0.00254 0.00380 2.89820 R6 2.06351 0.00000 0.00010 0.00005 0.00015 2.06366 R7 2.06335 -0.00017 0.00006 -0.00053 -0.00047 2.06288 R8 1.93886 0.00102 0.00006 0.00203 0.00209 1.94095 R9 1.93962 0.00110 0.00021 0.00222 0.00243 1.94205 R10 1.93872 0.00114 0.00023 0.00236 0.00259 1.94131 R11 2.60054 -0.00132 0.00028 -0.00573 -0.00547 2.59507 R12 2.59614 0.00379 0.00221 0.00904 0.01122 2.60735 R13 2.59703 0.00275 -0.00073 0.00487 0.00417 2.60120 R14 2.03999 0.00008 -0.00001 0.00006 0.00005 2.04004 R15 2.58015 -0.00101 0.00153 -0.00470 -0.00314 2.57701 R16 1.90882 0.00103 0.00101 0.00146 0.00248 1.91130 R17 2.48351 0.00213 0.00402 0.00272 0.00673 2.49024 R18 2.04303 0.00018 0.00001 0.00008 0.00009 2.04312 A1 1.89495 -0.00100 -0.00196 -0.00432 -0.00628 1.88867 A2 1.90054 0.00025 0.00086 0.00094 0.00180 1.90234 A3 1.94377 -0.00003 0.00220 -0.00266 -0.00045 1.94332 A4 1.90724 0.00054 -0.00161 0.00676 0.00515 1.91239 A5 1.93125 0.00067 0.00173 0.00450 0.00623 1.93748 A6 1.88565 -0.00041 -0.00126 -0.00500 -0.00628 1.87936 A7 1.94163 -0.00042 -0.00001 -0.00183 -0.00184 1.93979 A8 1.96500 0.00036 0.00367 0.00248 0.00615 1.97115 A9 1.93116 -0.00051 0.00054 -0.00640 -0.00586 1.92530 A10 1.85680 -0.00008 -0.00231 -0.00086 -0.00317 1.85362 A11 1.85431 0.00071 -0.00189 0.00633 0.00443 1.85874 A12 1.91029 -0.00002 -0.00038 0.00077 0.00037 1.91066 A13 1.95726 -0.00050 0.00059 -0.00331 -0.00273 1.95454 A14 1.93315 -0.00023 0.00041 -0.00140 -0.00099 1.93216 A15 1.94391 0.00032 0.00131 0.00325 0.00456 1.94847 A16 1.87715 0.00030 -0.00065 0.00068 0.00002 1.87717 A17 1.87848 0.00010 -0.00054 0.00018 -0.00036 1.87812 A18 1.87008 0.00004 -0.00128 0.00074 -0.00055 1.86953 A19 2.25666 0.00228 0.00583 0.01000 0.01588 2.27255 A20 2.08881 -0.00042 -0.00894 -0.00297 -0.01186 2.07696 A21 1.93760 -0.00187 0.00311 -0.00693 -0.00395 1.93365 A22 1.82707 0.00085 -0.00037 0.00192 0.00143 1.82850 A23 2.32151 -0.00072 0.00023 -0.00304 -0.00281 2.31869 A24 2.13444 -0.00013 0.00014 0.00084 0.00098 2.13541 A25 1.87642 0.00122 -0.00030 0.00569 0.00534 1.88177 A26 2.19808 -0.00013 0.00324 0.00058 0.00384 2.20192 A27 2.20859 -0.00109 -0.00296 -0.00634 -0.00928 2.19931 A28 1.94950 -0.00185 0.00204 -0.00815 -0.00628 1.94322 A29 2.13759 0.00083 0.00111 0.00407 0.00512 2.14272 A30 2.19606 0.00102 -0.00315 0.00426 0.00105 2.19712 A31 1.83416 0.00164 -0.00447 0.00746 0.00280 1.83696 D1 2.98004 0.00003 -0.02193 -0.03827 -0.06020 2.91984 D2 -1.22075 -0.00012 -0.02240 -0.03896 -0.06136 -1.28211 D3 0.92307 -0.00026 -0.01991 -0.04090 -0.06082 0.86225 D4 0.90506 -0.00019 -0.01935 -0.04444 -0.06379 0.84127 D5 2.98745 -0.00034 -0.01982 -0.04513 -0.06495 2.92250 D6 -1.15191 -0.00048 -0.01733 -0.04708 -0.06441 -1.21632 D7 -1.17254 0.00018 -0.01966 -0.03725 -0.05691 -1.22945 D8 0.90985 0.00003 -0.02013 -0.03794 -0.05807 0.85178 D9 3.05367 -0.00012 -0.01764 -0.03989 -0.05753 2.99614 D10 2.14955 0.00024 0.03374 0.09755 0.13129 2.28085 D11 -0.97465 0.00017 0.03392 0.08953 0.12343 -0.85122 D12 -2.06287 0.00027 0.03269 0.10005 0.13274 -1.93013 D13 1.09611 0.00020 0.03286 0.09203 0.12488 1.22099 D14 0.01135 0.00051 0.03119 0.10084 0.13205 0.14339 D15 -3.11286 0.00044 0.03136 0.09282 0.12419 -2.98867 D16 -3.11840 0.00023 0.00229 0.00421 0.00650 -3.11190 D17 -1.02114 0.00012 0.00213 0.00188 0.00402 -1.01713 D18 1.05832 0.00023 0.00165 0.00400 0.00565 1.06397 D19 1.01896 0.00009 -0.00072 0.00283 0.00211 1.02107 D20 3.11621 -0.00002 -0.00087 0.00049 -0.00037 3.11584 D21 -1.08752 0.00009 -0.00135 0.00262 0.00127 -1.08625 D22 -1.01550 -0.00019 0.00175 -0.00065 0.00110 -1.01440 D23 1.08176 -0.00030 0.00160 -0.00298 -0.00139 1.08037 D24 -3.12197 -0.00019 0.00111 -0.00086 0.00025 -3.12172 D25 -3.13047 -0.00041 0.00190 -0.03290 -0.03100 3.12171 D26 0.03150 -0.00022 0.00241 -0.01676 -0.01437 0.01713 D27 -0.00506 -0.00034 0.00164 -0.02542 -0.02373 -0.02879 D28 -3.12628 -0.00014 0.00215 -0.00928 -0.00710 -3.13338 D29 3.12873 0.00056 -0.00240 0.04334 0.04091 -3.11355 D30 0.00155 0.00046 -0.00230 0.03654 0.03428 0.03583 D31 0.00648 0.00010 -0.00039 0.00462 0.00425 0.01073 D32 -3.12118 0.00013 0.00093 0.00939 0.01037 -3.11081 D33 3.13045 -0.00008 -0.00083 -0.00940 -0.01024 3.12021 D34 0.00279 -0.00005 0.00049 -0.00463 -0.00412 -0.00133 D35 -0.00601 0.00021 -0.00108 0.01873 0.01765 0.01164 D36 -3.14023 -0.00009 -0.00034 -0.00554 -0.00591 3.13704 D37 3.12155 0.00018 -0.00236 0.01399 0.01167 3.13322 D38 -0.01267 -0.00011 -0.00163 -0.01028 -0.01189 -0.02457 D39 0.00275 -0.00040 0.00205 -0.03344 -0.03138 -0.02862 D40 3.13668 -0.00010 0.00131 -0.00820 -0.00691 3.12977 Item Value Threshold Converged? Maximum Force 0.003792 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.234080 0.001800 NO RMS Displacement 0.074680 0.001200 NO Predicted change in Energy=-3.647178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000680 0.303548 -0.027572 2 6 0 -0.065100 0.088133 1.482655 3 7 0 1.315292 -0.261568 2.052167 4 1 0 1.280840 -0.436780 3.063632 5 1 0 1.689815 -1.107011 1.603720 6 1 0 1.993973 0.492449 1.890328 7 1 0 -0.402882 0.973984 2.024622 8 1 0 -0.719516 -0.753513 1.717219 9 6 0 -1.402862 0.329207 -0.559418 10 6 0 -2.018100 1.229085 -1.394598 11 7 0 -3.292831 0.737427 -1.562144 12 6 0 -3.398917 -0.406260 -0.827029 13 7 0 -2.277443 -0.671134 -0.187746 14 1 0 -4.307303 -0.990852 -0.782062 15 1 0 -4.016716 1.140992 -2.141871 16 1 0 -1.673993 2.123526 -1.891561 17 1 0 0.553336 -0.531915 -0.485099 18 1 0 0.531957 1.229663 -0.275699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526930 0.000000 3 N 2.524455 1.533661 0.000000 4 H 3.426724 2.141630 1.027107 0.000000 5 H 2.739337 2.126677 1.027690 1.657653 0.000000 6 H 2.772588 2.137627 1.027298 1.657910 1.653157 7 H 2.196325 1.092043 2.116476 2.429963 2.981121 8 H 2.163413 1.091626 2.120057 2.431989 2.437769 9 C 1.501149 2.453118 3.815462 4.573345 4.038136 10 C 2.607844 3.659858 5.021328 5.790848 5.309980 11 N 3.659286 4.484488 5.941046 6.610222 6.184772 12 C 3.563736 4.085756 5.525800 6.085910 5.682850 13 N 2.483043 2.874228 4.253551 4.825739 4.374755 14 H 4.561079 4.928431 6.338634 6.806151 6.455298 15 H 4.616389 5.464519 6.927297 7.592808 7.186618 16 H 3.096983 4.256371 5.493404 6.311905 5.828256 17 H 1.101253 2.153829 2.662965 3.623784 2.446526 18 H 1.096135 2.179766 2.873386 3.806441 3.214483 6 7 8 9 10 6 H 0.000000 7 H 2.448433 0.000000 8 H 2.990888 1.782975 0.000000 9 C 4.191228 2.844813 2.611958 0.000000 10 C 5.237375 3.790128 3.911576 1.373253 0.000000 11 N 6.319009 4.612229 4.427085 2.178092 1.376495 12 C 6.105323 4.360415 3.711196 2.144006 2.214304 13 N 4.890533 3.333912 2.462279 1.379752 2.265962 14 H 7.003422 5.194474 4.378921 3.198109 3.247118 15 H 7.266886 5.517912 5.417865 3.161548 2.135567 16 H 5.515168 4.274770 4.712927 2.251155 1.079540 17 H 2.960982 3.079089 2.553324 2.138637 3.246627 18 H 2.715263 2.496151 3.077482 2.152868 2.784730 11 12 13 14 15 11 N 0.000000 12 C 1.363697 0.000000 13 N 2.214504 1.317780 0.000000 14 H 2.150496 1.081173 2.139103 0.000000 15 H 1.011414 2.122375 3.182370 2.545247 0.000000 16 H 2.156484 3.241668 3.328253 4.226661 2.552721 17 H 4.190973 3.969006 2.849756 4.891280 5.140903 18 H 4.065247 4.293248 3.393154 5.348413 4.917406 16 17 18 16 H 0.000000 17 H 3.740387 0.000000 18 H 2.876841 1.774109 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976553 0.678423 0.407504 2 6 0 -1.844724 -0.246970 -0.441874 3 7 0 -3.319177 -0.154312 -0.030146 4 1 0 -3.911372 -0.792747 -0.574806 5 1 0 -3.435100 -0.394776 0.962268 6 1 0 -3.688696 0.795907 -0.156165 7 1 0 -1.809742 -0.005144 -1.506230 8 1 0 -1.546590 -1.286767 -0.294951 9 6 0 0.461612 0.315519 0.176353 10 6 0 1.539092 1.111268 -0.126374 11 7 0 2.606077 0.244600 -0.198246 12 6 0 2.138926 -1.013385 0.044474 13 7 0 0.837816 -1.009717 0.253383 14 1 0 2.778054 -1.885422 0.042719 15 1 0 3.568588 0.496777 -0.379733 16 1 0 1.649836 2.176398 -0.262909 17 1 0 -1.228089 0.531143 1.469482 18 1 0 -1.160016 1.731510 0.164895 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5212190 1.0482395 0.9451710 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.9005594600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.44D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999772 0.021036 0.000448 0.003754 Ang= 2.45 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -360.568145596 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367400 0.000069052 0.000077053 2 6 0.000610499 -0.000288581 0.001376130 3 7 0.000392685 0.000094595 -0.000359006 4 1 -0.000279323 0.000060139 0.000064451 5 1 -0.000195915 -0.000055809 -0.000029324 6 1 -0.000129656 0.000118823 0.000009064 7 1 0.000017721 0.000050538 -0.000234219 8 1 -0.000127468 0.000084026 -0.000277244 9 6 -0.001087239 0.001190107 0.003313772 10 6 0.000402489 -0.001291009 -0.001666167 11 7 -0.001010832 -0.000909859 -0.000758592 12 6 0.001051249 0.001500313 0.002764484 13 7 -0.000256485 -0.001505217 -0.004144107 14 1 -0.000176786 0.000277682 0.000103149 15 1 0.000273843 0.000377075 -0.000050170 16 1 -0.000094683 0.000132343 0.000084953 17 1 0.000288454 0.000206155 -0.000298363 18 1 -0.000045952 -0.000110373 0.000024136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004144107 RMS 0.001007559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558013 RMS 0.000435406 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.21D-04 DEPred=-3.65D-04 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.1628D+00 1.1220D+00 Trust test= 6.07D-01 RLast= 3.74D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00174 0.00230 0.00240 0.00931 0.01365 Eigenvalues --- 0.01369 0.01460 0.01615 0.02947 0.03685 Eigenvalues --- 0.04375 0.04761 0.05273 0.05362 0.05427 Eigenvalues --- 0.08054 0.08648 0.11566 0.12288 0.14829 Eigenvalues --- 0.15983 0.15989 0.16000 0.16017 0.16122 Eigenvalues --- 0.19640 0.21991 0.22173 0.22764 0.26748 Eigenvalues --- 0.28514 0.29946 0.30384 0.34735 0.34793 Eigenvalues --- 0.34813 0.34813 0.34818 0.34855 0.37028 Eigenvalues --- 0.37226 0.37230 0.37245 0.37652 0.38688 Eigenvalues --- 0.41757 0.44296 0.53485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.28696121D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50550 -0.50550 Iteration 1 RMS(Cart)= 0.04825703 RMS(Int)= 0.00090263 Iteration 2 RMS(Cart)= 0.00135718 RMS(Int)= 0.00014522 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00014522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88548 0.00052 -0.00273 0.00153 -0.00120 2.88428 R2 2.83676 0.00096 0.00341 0.00408 0.00749 2.84425 R3 2.08107 0.00011 0.00126 0.00024 0.00150 2.08257 R4 2.07140 -0.00012 -0.00029 -0.00044 -0.00073 2.07067 R5 2.89820 -0.00036 0.00192 -0.00119 0.00073 2.89893 R6 2.06366 -0.00008 0.00007 -0.00021 -0.00013 2.06353 R7 2.06288 -0.00005 -0.00024 -0.00016 -0.00040 2.06248 R8 1.94095 0.00006 0.00106 0.00020 0.00126 1.94221 R9 1.94205 -0.00001 0.00123 0.00001 0.00123 1.94329 R10 1.94131 -0.00000 0.00131 0.00003 0.00134 1.94265 R11 2.59507 0.00041 -0.00276 0.00030 -0.00242 2.59266 R12 2.60735 -0.00018 0.00567 -0.00050 0.00510 2.61245 R13 2.60120 0.00008 0.00211 0.00066 0.00287 2.60407 R14 2.04004 0.00004 0.00002 0.00009 0.00011 2.04015 R15 2.57701 -0.00036 -0.00159 -0.00175 -0.00332 2.57369 R16 1.91130 -0.00002 0.00125 -0.00038 0.00087 1.91217 R17 2.49024 -0.00113 0.00340 -0.00357 -0.00026 2.48999 R18 2.04312 0.00000 0.00005 -0.00001 0.00003 2.04315 A1 1.88867 0.00045 -0.00317 0.00254 -0.00063 1.88804 A2 1.90234 0.00010 0.00091 0.00173 0.00264 1.90499 A3 1.94332 -0.00018 -0.00023 -0.00234 -0.00256 1.94076 A4 1.91239 -0.00008 0.00260 0.00215 0.00474 1.91713 A5 1.93748 -0.00020 0.00315 -0.00200 0.00114 1.93863 A6 1.87936 -0.00009 -0.00318 -0.00197 -0.00515 1.87421 A7 1.93979 -0.00000 -0.00093 -0.00013 -0.00106 1.93872 A8 1.97115 -0.00013 0.00311 -0.00275 0.00036 1.97151 A9 1.92530 -0.00017 -0.00296 -0.00181 -0.00477 1.92053 A10 1.85362 0.00006 -0.00160 0.00121 -0.00040 1.85323 A11 1.85874 0.00021 0.00224 0.00316 0.00539 1.86413 A12 1.91066 0.00006 0.00019 0.00080 0.00099 1.91165 A13 1.95454 -0.00034 -0.00138 -0.00231 -0.00369 1.95085 A14 1.93216 -0.00013 -0.00050 -0.00069 -0.00119 1.93097 A15 1.94847 -0.00008 0.00231 -0.00048 0.00182 1.95030 A16 1.87717 0.00021 0.00001 0.00095 0.00095 1.87812 A17 1.87812 0.00019 -0.00018 0.00076 0.00058 1.87869 A18 1.86953 0.00020 -0.00028 0.00205 0.00177 1.87131 A19 2.27255 -0.00039 0.00803 -0.00293 0.00491 2.27746 A20 2.07696 0.00107 -0.00599 0.00608 -0.00010 2.07686 A21 1.93365 -0.00068 -0.00200 -0.00280 -0.00553 1.92811 A22 1.82850 0.00033 0.00072 0.00218 0.00260 1.83111 A23 2.31869 -0.00010 -0.00142 -0.00047 -0.00188 2.31681 A24 2.13541 -0.00021 0.00049 -0.00074 -0.00023 2.13518 A25 1.88177 -0.00051 0.00270 -0.00099 0.00143 1.88320 A26 2.20192 -0.00018 0.00194 -0.00229 -0.00026 2.20166 A27 2.19931 0.00070 -0.00469 0.00360 -0.00101 2.19830 A28 1.94322 0.00049 -0.00317 0.00065 -0.00313 1.94010 A29 2.14272 -0.00043 0.00259 -0.00166 0.00096 2.14368 A30 2.19712 -0.00005 0.00053 0.00165 0.00221 2.19933 A31 1.83696 0.00043 0.00142 0.00407 0.00473 1.84169 D1 2.91984 0.00014 -0.03043 0.00282 -0.02761 2.89224 D2 -1.28211 0.00014 -0.03102 0.00240 -0.02862 -1.31072 D3 0.86225 -0.00000 -0.03074 0.00013 -0.03061 0.83164 D4 0.84127 -0.00007 -0.03224 -0.00221 -0.03446 0.80682 D5 2.92250 -0.00008 -0.03283 -0.00263 -0.03546 2.88704 D6 -1.21632 -0.00022 -0.03256 -0.00490 -0.03746 -1.25378 D7 -1.22945 0.00008 -0.02877 0.00054 -0.02823 -1.25768 D8 0.85178 0.00008 -0.02936 0.00012 -0.02924 0.82255 D9 2.99614 -0.00007 -0.02908 -0.00215 -0.03123 2.96491 D10 2.28085 0.00024 0.06637 0.04072 0.10711 2.38796 D11 -0.85122 -0.00039 0.06240 -0.01090 0.05147 -0.79975 D12 -1.93013 0.00057 0.06710 0.04552 0.11265 -1.81748 D13 1.22099 -0.00006 0.06313 -0.00609 0.05701 1.27800 D14 0.14339 0.00029 0.06675 0.04321 0.10999 0.25338 D15 -2.98867 -0.00034 0.06278 -0.00841 0.05435 -2.93432 D16 -3.11190 -0.00002 0.00329 -0.00234 0.00095 -3.11095 D17 -1.01713 -0.00007 0.00203 -0.00316 -0.00112 -1.01825 D18 1.06397 0.00004 0.00286 -0.00135 0.00151 1.06548 D19 1.02107 0.00010 0.00107 0.00033 0.00140 1.02247 D20 3.11584 0.00005 -0.00019 -0.00048 -0.00067 3.11517 D21 -1.08625 0.00016 0.00064 0.00132 0.00196 -1.08428 D22 -1.01440 -0.00010 0.00055 -0.00265 -0.00211 -1.01651 D23 1.08037 -0.00015 -0.00070 -0.00347 -0.00417 1.07620 D24 -3.12172 -0.00004 0.00013 -0.00167 -0.00154 -3.12326 D25 3.12171 0.00047 -0.01567 0.00752 -0.00824 3.11347 D26 0.01713 -0.00020 -0.00726 -0.02365 -0.03094 -0.01381 D27 -0.02879 0.00107 -0.01200 0.05585 0.04373 0.01493 D28 -3.13338 0.00040 -0.00359 0.02468 0.02103 -3.11235 D29 -3.11355 -0.00104 0.02068 -0.04021 -0.01977 -3.13332 D30 0.03583 -0.00156 0.01733 -0.08237 -0.06499 -0.02916 D31 0.01073 -0.00016 0.00215 -0.00812 -0.00601 0.00472 D32 -3.11081 -0.00048 0.00524 -0.02476 -0.01950 -3.13031 D33 3.12021 0.00042 -0.00518 0.01892 0.01366 3.13387 D34 -0.00133 0.00010 -0.00208 0.00228 0.00018 -0.00115 D35 0.01164 -0.00083 0.00892 -0.04452 -0.03554 -0.02390 D36 3.13704 -0.00007 -0.00299 -0.00331 -0.00627 3.13077 D37 3.13322 -0.00052 0.00590 -0.02800 -0.02208 3.11114 D38 -0.02457 0.00024 -0.00601 0.01322 0.00719 -0.01737 D39 -0.02862 0.00143 -0.01586 0.07663 0.06080 0.03218 D40 3.12977 0.00064 -0.00349 0.03389 0.03041 -3.12300 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.166274 0.001800 NO RMS Displacement 0.048172 0.001200 NO Predicted change in Energy=-2.280557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000829 0.351027 -0.010264 2 6 0 -0.065341 0.084138 1.491058 3 7 0 1.315225 -0.288210 2.046663 4 1 0 1.277577 -0.498507 3.051986 5 1 0 1.686085 -1.119708 1.568582 6 1 0 1.996868 0.469469 1.912183 7 1 0 -0.399915 0.951714 2.063576 8 1 0 -0.724966 -0.761910 1.691775 9 6 0 -1.404899 0.359465 -0.548053 10 6 0 -2.011664 1.205144 -1.441908 11 7 0 -3.289893 0.710937 -1.586182 12 6 0 -3.407108 -0.386156 -0.787733 13 7 0 -2.275637 -0.642982 -0.163233 14 1 0 -4.320932 -0.958572 -0.708733 15 1 0 -4.012756 1.090798 -2.183732 16 1 0 -1.664603 2.074641 -1.979549 17 1 0 0.581859 -0.450420 -0.494619 18 1 0 0.509501 1.298114 -0.222272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526295 0.000000 3 N 2.523333 1.534048 0.000000 4 H 3.424788 2.139953 1.027773 0.000000 5 H 2.737865 2.126676 1.028342 1.659294 0.000000 6 H 2.773806 2.139750 1.028007 1.659370 1.655334 7 H 2.195959 1.091973 2.116460 2.427772 2.981142 8 H 2.159246 1.091416 2.124315 2.435104 2.440566 9 C 1.505111 2.455239 3.814592 4.570785 4.027689 10 C 2.613283 3.694201 5.046625 5.823798 5.304841 11 N 3.666320 4.501113 5.950040 6.620962 6.169616 12 C 3.572385 4.072036 5.508523 6.058246 5.659588 13 N 2.488725 2.854960 4.231288 4.794147 4.349908 14 H 4.569521 4.902691 6.309347 6.760027 6.426226 15 H 4.623861 5.486304 6.941563 7.610931 7.172377 16 H 3.102030 4.308695 5.538305 6.371331 5.832685 17 H 1.102049 2.155814 2.649953 3.614519 2.433940 18 H 1.095749 2.177081 2.883346 3.812946 3.230692 6 7 8 9 10 6 H 0.000000 7 H 2.449499 0.000000 8 H 2.995538 1.783368 0.000000 9 C 4.199628 2.860307 2.595500 0.000000 10 C 5.278207 3.866572 3.917252 1.371974 0.000000 11 N 6.344029 4.661618 4.415103 2.180469 1.378014 12 C 6.101196 4.354661 3.671926 2.149939 2.215275 13 N 4.878442 3.319650 2.420699 1.382451 2.262799 14 H 6.987352 5.168101 4.328058 3.204104 3.248373 15 H 7.299188 5.577777 5.409404 3.164050 2.137229 16 H 5.579294 4.382609 4.733662 2.249101 1.079599 17 H 2.939582 3.078022 2.566152 2.146154 3.219411 18 H 2.730350 2.484378 3.071023 2.156877 2.802218 11 12 13 14 15 11 N 0.000000 12 C 1.361938 0.000000 13 N 2.210565 1.317644 0.000000 14 H 2.149469 1.081191 2.140186 0.000000 15 H 1.011875 2.120617 3.178992 2.543720 0.000000 16 H 2.157775 3.242263 3.325333 4.227462 2.554107 17 H 4.186970 4.000238 2.883085 4.933702 5.132148 18 H 4.079267 4.300736 3.395340 5.353723 4.933671 16 17 18 16 H 0.000000 17 H 3.691549 0.000000 18 H 2.901334 1.771095 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978886 0.719006 0.344968 2 6 0 -1.849964 -0.264048 -0.432466 3 7 0 -3.318158 -0.162035 0.000319 4 1 0 -3.909978 -0.839973 -0.496134 5 1 0 -3.412644 -0.345650 1.007715 6 1 0 -3.702830 0.774914 -0.175611 7 1 0 -1.837055 -0.084998 -1.509582 8 1 0 -1.531384 -1.287905 -0.228964 9 6 0 0.461535 0.333321 0.140526 10 6 0 1.564377 1.109467 -0.111764 11 7 0 2.617059 0.222047 -0.168956 12 6 0 2.121533 -1.029225 0.039964 13 7 0 0.822182 -0.996232 0.256258 14 1 0 2.742978 -1.913962 0.035558 15 1 0 3.587782 0.457191 -0.331118 16 1 0 1.698060 2.173038 -0.240134 17 1 0 -1.233774 0.659492 1.415483 18 1 0 -1.160306 1.750263 0.022070 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5351392 1.0491792 0.9418803 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.7725307616 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.44D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.012292 0.000085 0.001725 Ang= 1.42 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -360.568061590 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697790 0.000188816 -0.001278474 2 6 0.000875370 -0.000177065 0.001146604 3 7 -0.000153090 -0.000122583 -0.000138167 4 1 -0.000006503 0.000118395 -0.000494664 5 1 -0.000230835 0.000453628 0.000314044 6 1 -0.000533221 -0.000343215 0.000017013 7 1 -0.000106346 -0.000007100 -0.000162213 8 1 0.000146930 -0.000215354 0.000298424 9 6 -0.000043820 -0.005074617 -0.001176294 10 6 -0.001131837 0.001161435 -0.000213610 11 7 -0.001037976 0.001777203 -0.000563451 12 6 0.004379637 -0.001807055 -0.001508341 13 7 -0.001408036 0.003103733 0.003918388 14 1 0.000163301 -0.000205092 -0.000338864 15 1 0.000564513 0.000603577 0.000347112 16 1 -0.000366791 0.000301569 0.000195692 17 1 -0.000253041 0.000068318 -0.000029979 18 1 -0.000160464 0.000175405 -0.000333220 ------------------------------------------------------------------- Cartesian Forces: Max 0.005074617 RMS 0.001312941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031215 RMS 0.000714793 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= 8.40D-05 DEPred=-2.28D-04 R=-3.68D-01 Trust test=-3.68D-01 RLast= 2.64D-01 DXMaxT set to 6.43D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00230 0.00243 0.00958 0.01364 Eigenvalues --- 0.01373 0.01525 0.01609 0.03689 0.04363 Eigenvalues --- 0.04772 0.05197 0.05290 0.05411 0.05436 Eigenvalues --- 0.08019 0.08645 0.11615 0.12298 0.15030 Eigenvalues --- 0.15959 0.16000 0.16002 0.16031 0.16106 Eigenvalues --- 0.19765 0.21981 0.22168 0.22877 0.26838 Eigenvalues --- 0.28457 0.30022 0.30983 0.34727 0.34793 Eigenvalues --- 0.34813 0.34814 0.34823 0.34854 0.37081 Eigenvalues --- 0.37227 0.37230 0.37294 0.37655 0.38905 Eigenvalues --- 0.41713 0.46048 0.53607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.92726021D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40735 0.32099 0.27166 Iteration 1 RMS(Cart)= 0.03153682 RMS(Int)= 0.00034804 Iteration 2 RMS(Cart)= 0.00055513 RMS(Int)= 0.00003624 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88428 0.00102 0.00218 0.00090 0.00307 2.88735 R2 2.84425 -0.00128 -0.00627 0.00309 -0.00318 2.84106 R3 2.08257 -0.00017 -0.00157 0.00066 -0.00091 2.08166 R4 2.07067 0.00014 0.00059 -0.00032 0.00027 2.07094 R5 2.89893 -0.00097 -0.00147 -0.00096 -0.00243 2.89650 R6 2.06353 -0.00006 0.00004 -0.00018 -0.00014 2.06339 R7 2.06248 0.00013 0.00036 -0.00010 0.00026 2.06274 R8 1.94221 -0.00051 -0.00131 0.00059 -0.00072 1.94149 R9 1.94329 -0.00060 -0.00139 0.00047 -0.00092 1.94237 R10 1.94265 -0.00061 -0.00150 0.00053 -0.00096 1.94169 R11 2.59266 0.00142 0.00292 0.00063 0.00353 2.59618 R12 2.61245 -0.00203 -0.00607 0.00156 -0.00452 2.60794 R13 2.60407 -0.00180 -0.00283 0.00058 -0.00226 2.60181 R14 2.04015 0.00003 -0.00008 0.00019 0.00011 2.04026 R15 2.57369 0.00115 0.00282 -0.00022 0.00262 2.57631 R16 1.91217 -0.00038 -0.00119 0.00071 -0.00048 1.91169 R17 2.48999 -0.00125 -0.00168 -0.00039 -0.00205 2.48794 R18 2.04315 -0.00005 -0.00005 0.00007 0.00003 2.04318 A1 1.88804 0.00047 0.00208 0.00069 0.00277 1.89082 A2 1.90499 0.00000 -0.00206 0.00273 0.00067 1.90566 A3 1.94076 0.00007 0.00164 -0.00133 0.00031 1.94107 A4 1.91713 -0.00015 -0.00421 0.00259 -0.00162 1.91551 A5 1.93863 -0.00047 -0.00237 -0.00134 -0.00371 1.93492 A6 1.87421 0.00008 0.00476 -0.00321 0.00155 1.87576 A7 1.93872 0.00005 0.00113 -0.00072 0.00041 1.93913 A8 1.97151 -0.00019 -0.00188 -0.00064 -0.00253 1.96898 A9 1.92053 0.00027 0.00442 -0.00177 0.00264 1.92317 A10 1.85323 0.00011 0.00110 -0.00003 0.00106 1.85429 A11 1.86413 -0.00024 -0.00440 0.00280 -0.00159 1.86254 A12 1.91165 0.00000 -0.00069 0.00066 -0.00003 1.91162 A13 1.95085 -0.00000 0.00293 -0.00264 0.00028 1.95113 A14 1.93097 0.00006 0.00098 -0.00060 0.00038 1.93135 A15 1.95030 -0.00024 -0.00232 0.00032 -0.00200 1.94829 A16 1.87812 -0.00001 -0.00057 0.00085 0.00029 1.87841 A17 1.87869 0.00010 -0.00024 0.00066 0.00041 1.87911 A18 1.87131 0.00010 -0.00090 0.00163 0.00073 1.87204 A19 2.27746 -0.00153 -0.00723 0.00031 -0.00675 2.27071 A20 2.07686 0.00038 0.00328 0.00121 0.00465 2.08151 A21 1.92811 0.00118 0.00435 -0.00173 0.00275 1.93086 A22 1.83111 -0.00033 -0.00193 0.00165 -0.00029 1.83082 A23 2.31681 0.00045 0.00188 -0.00047 0.00145 2.31826 A24 2.13518 -0.00012 -0.00013 -0.00104 -0.00113 2.13405 A25 1.88320 -0.00112 -0.00230 -0.00125 -0.00355 1.87965 A26 2.20166 -0.00010 -0.00089 -0.00118 -0.00206 2.19961 A27 2.19830 0.00122 0.00312 0.00243 0.00556 2.20386 A28 1.94010 0.00165 0.00356 0.00121 0.00474 1.94484 A29 2.14368 -0.00084 -0.00196 -0.00120 -0.00321 2.14047 A30 2.19933 -0.00080 -0.00160 0.00015 -0.00150 2.19783 A31 1.84169 -0.00131 -0.00356 0.00046 -0.00310 1.83859 D1 2.89224 0.00013 0.03272 -0.00761 0.02511 2.91734 D2 -1.31072 0.00016 0.03363 -0.00859 0.02504 -1.28568 D3 0.83164 0.00023 0.03466 -0.00951 0.02516 0.85680 D4 0.80682 0.00003 0.03775 -0.01270 0.02505 0.83187 D5 2.88704 0.00007 0.03866 -0.01368 0.02498 2.91202 D6 -1.25378 0.00014 0.03970 -0.01459 0.02510 -1.22868 D7 -1.25768 -0.00011 0.03219 -0.00965 0.02253 -1.23515 D8 0.82255 -0.00007 0.03310 -0.01064 0.02247 0.84501 D9 2.96491 -0.00000 0.03414 -0.01155 0.02259 2.98750 D10 2.38796 -0.00049 -0.09915 0.04076 -0.05840 2.32956 D11 -0.79975 0.00026 -0.06404 0.03443 -0.02959 -0.82934 D12 -1.81748 -0.00030 -0.10282 0.04596 -0.05687 -1.87435 D13 1.27800 0.00046 -0.06771 0.03963 -0.02806 1.24994 D14 0.25338 -0.00059 -0.10106 0.04280 -0.05828 0.19511 D15 -2.93432 0.00016 -0.06595 0.03647 -0.02947 -2.96379 D16 -3.11095 -0.00015 -0.00233 -0.00160 -0.00392 -3.11487 D17 -1.01825 -0.00012 -0.00043 -0.00268 -0.00311 -1.02135 D18 1.06548 -0.00010 -0.00243 -0.00081 -0.00325 1.06223 D19 1.02247 -0.00001 -0.00140 -0.00035 -0.00175 1.02072 D20 3.11517 0.00002 0.00050 -0.00143 -0.00094 3.11423 D21 -1.08428 0.00003 -0.00151 0.00043 -0.00108 -1.08536 D22 -1.01651 0.00006 0.00095 -0.00243 -0.00147 -1.01798 D23 1.07620 0.00009 0.00285 -0.00351 -0.00066 1.07554 D24 -3.12326 0.00010 0.00085 -0.00165 -0.00080 -3.12406 D25 3.11347 -0.00032 0.01331 -0.00413 0.00923 3.12271 D26 -0.01381 -0.00012 0.02224 -0.01562 0.00664 -0.00717 D27 0.01493 -0.00102 -0.01947 0.00172 -0.01769 -0.00275 D28 -3.11235 -0.00081 -0.01053 -0.00977 -0.02028 -3.13263 D29 -3.13332 0.00127 0.00060 0.01063 0.01138 -3.12194 D30 -0.02916 0.00182 0.02920 0.00552 0.03467 0.00551 D31 0.00472 -0.00014 0.00241 -0.00817 -0.00572 -0.00101 D32 -3.13031 0.00017 0.00874 -0.00915 -0.00040 -3.13071 D33 3.13387 -0.00032 -0.00532 0.00182 -0.00345 3.13042 D34 -0.00115 -0.00001 0.00101 0.00085 0.00188 0.00072 D35 -0.02390 0.00131 0.01627 0.01229 0.02855 0.00465 D36 3.13077 0.00016 0.00532 0.00016 0.00548 3.13625 D37 3.11114 0.00099 0.00991 0.01325 0.02317 3.13431 D38 -0.01737 -0.00016 -0.00103 0.00111 0.00010 -0.01727 D39 0.03218 -0.00189 -0.02751 -0.01082 -0.03835 -0.00617 D40 -3.12300 -0.00070 -0.01615 0.00177 -0.01436 -3.13737 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.099157 0.001800 NO RMS Displacement 0.031572 0.001200 NO Predicted change in Energy=-2.000947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001328 0.316278 -0.019255 2 6 0 -0.063832 0.079357 1.488890 3 7 0 1.319532 -0.266614 2.051000 4 1 0 1.285229 -0.452877 3.060785 5 1 0 1.697896 -1.105146 1.592528 6 1 0 1.992128 0.494743 1.897056 7 1 0 -0.407400 0.956285 2.041341 8 1 0 -0.713864 -0.769122 1.710321 9 6 0 -1.406422 0.334844 -0.553727 10 6 0 -2.012899 1.213716 -1.418140 11 7 0 -3.292825 0.730802 -1.573720 12 6 0 -3.405595 -0.396246 -0.814974 13 7 0 -2.283596 -0.662827 -0.179851 14 1 0 -4.319690 -0.970697 -0.756307 15 1 0 -4.014644 1.135052 -2.155907 16 1 0 -1.665397 2.100220 -1.927077 17 1 0 0.565625 -0.501900 -0.491058 18 1 0 0.517312 1.253112 -0.252360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527920 0.000000 3 N 2.523964 1.532762 0.000000 4 H 3.425416 2.138712 1.027392 0.000000 5 H 2.739645 2.125434 1.027858 1.658772 0.000000 6 H 2.770915 2.136847 1.027496 1.658901 1.654978 7 H 2.195577 1.091899 2.116098 2.426931 2.980469 8 H 2.162691 1.091554 2.122092 2.433132 2.437903 9 C 1.503427 2.457663 3.818008 4.574951 4.039402 10 C 2.609346 3.679192 5.033032 5.806543 5.311425 11 N 3.663624 4.497817 5.950401 6.621050 6.188952 12 C 3.567897 4.086731 5.527879 6.085108 5.687198 13 N 2.488611 2.874524 4.256315 4.825174 4.380554 14 H 4.565939 4.925024 6.338575 6.800988 6.461149 15 H 4.619780 5.477952 6.936582 7.604212 7.190435 16 H 3.096992 4.279922 5.507887 6.332714 5.828699 17 H 1.101567 2.157376 2.661916 3.624337 2.446891 18 H 1.095894 2.178848 2.873777 3.804868 3.218504 6 7 8 9 10 6 H 0.000000 7 H 2.447769 0.000000 8 H 2.992427 1.783402 0.000000 9 C 4.193095 2.849318 2.612334 0.000000 10 C 5.248589 3.822552 3.925099 1.373841 0.000000 11 N 6.327143 4.630895 4.436861 2.180753 1.376816 12 C 6.106094 4.356266 3.709659 2.144630 2.212553 13 N 4.892375 3.327962 2.459290 1.380060 2.264520 14 H 7.001921 5.181323 4.373428 3.198845 3.245146 15 H 7.274463 5.537243 5.428512 3.163880 2.134824 16 H 5.529833 4.317348 4.729610 2.251602 1.079660 17 H 2.954877 3.079955 2.560189 2.143137 3.232894 18 H 2.714811 2.490836 3.075279 2.152856 2.786137 11 12 13 14 15 11 N 0.000000 12 C 1.363323 0.000000 13 N 2.214411 1.316559 0.000000 14 H 2.148886 1.081206 2.138403 0.000000 15 H 1.011624 2.124598 3.183346 2.546785 0.000000 16 H 2.156082 3.239970 3.327071 4.224513 2.550073 17 H 4.192773 3.985809 2.870681 4.914920 5.141031 18 H 4.066442 4.292565 3.394284 5.347512 4.916915 16 17 18 16 H 0.000000 17 H 3.716267 0.000000 18 H 2.878627 1.771828 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978177 0.690494 0.382896 2 6 0 -1.851099 -0.260403 -0.434626 3 7 0 -3.322924 -0.151915 -0.020717 4 1 0 -3.916176 -0.805382 -0.546613 5 1 0 -3.435234 -0.364832 0.978555 6 1 0 -3.690570 0.795264 -0.173805 7 1 0 -1.818670 -0.049772 -1.505526 8 1 0 -1.550398 -1.294563 -0.256906 9 6 0 0.461624 0.317826 0.162930 10 6 0 1.548219 1.110697 -0.116543 11 7 0 2.612133 0.239928 -0.190519 12 6 0 2.136597 -1.016189 0.043329 13 7 0 0.837436 -1.006781 0.256451 14 1 0 2.772183 -1.890833 0.037419 15 1 0 3.574757 0.490866 -0.374281 16 1 0 1.663715 2.175118 -0.255586 17 1 0 -1.230739 0.586560 1.450069 18 1 0 -1.158378 1.734407 0.102262 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5376439 1.0461616 0.9419908 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.7229324371 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999976 -0.006826 -0.000098 -0.001249 Ang= -0.80 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -360.568256870 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393134 0.000057745 -0.000369882 2 6 0.000248971 -0.000075073 0.000036372 3 7 -0.000166801 -0.000068064 -0.000058817 4 1 0.000042316 0.000022952 -0.000171080 5 1 -0.000026474 0.000161824 0.000110082 6 1 -0.000142283 -0.000138638 0.000008490 7 1 -0.000066665 0.000001013 -0.000069335 8 1 0.000016829 -0.000021908 0.000083689 9 6 -0.000248572 -0.000422711 0.000108937 10 6 -0.000003494 0.000443665 0.000396714 11 7 0.000370550 -0.000443283 -0.000689687 12 6 -0.000008019 0.000364647 0.000979905 13 7 0.000112228 0.000108897 -0.000460858 14 1 0.000012866 -0.000052265 -0.000040050 15 1 0.000277453 -0.000081826 0.000040872 16 1 -0.000043375 0.000065311 0.000101400 17 1 0.000020513 -0.000024617 0.000065572 18 1 -0.000002909 0.000102330 -0.000072323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979905 RMS 0.000250930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595077 RMS 0.000158232 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.95D-04 DEPred=-2.00D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.0814D+00 4.5991D-01 Trust test= 9.76D-01 RLast= 1.53D-01 DXMaxT set to 6.43D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00230 0.00248 0.00970 0.01338 Eigenvalues --- 0.01370 0.01498 0.02000 0.03687 0.04336 Eigenvalues --- 0.04770 0.05294 0.05347 0.05434 0.05628 Eigenvalues --- 0.07980 0.08685 0.11594 0.12292 0.14626 Eigenvalues --- 0.15948 0.16000 0.16002 0.16021 0.16117 Eigenvalues --- 0.19735 0.21952 0.22073 0.23456 0.27008 Eigenvalues --- 0.28772 0.30063 0.30828 0.34750 0.34801 Eigenvalues --- 0.34811 0.34814 0.34819 0.34854 0.37221 Eigenvalues --- 0.37230 0.37238 0.37328 0.37699 0.38908 Eigenvalues --- 0.41670 0.46205 0.53542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.69497962D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41323 0.22314 0.36227 0.00136 Iteration 1 RMS(Cart)= 0.00355390 RMS(Int)= 0.00001949 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88735 -0.00004 -0.00136 0.00171 0.00036 2.88771 R2 2.84106 -0.00060 -0.00086 -0.00029 -0.00115 2.83991 R3 2.08166 0.00000 -0.00002 -0.00009 -0.00010 2.08156 R4 2.07094 0.00010 0.00011 0.00005 0.00015 2.07109 R5 2.89650 -0.00030 0.00115 -0.00202 -0.00086 2.89564 R6 2.06339 -0.00001 0.00013 -0.00018 -0.00005 2.06334 R7 2.06274 0.00002 -0.00001 0.00006 0.00006 2.06279 R8 1.94149 -0.00017 -0.00004 -0.00019 -0.00023 1.94126 R9 1.94237 -0.00019 0.00009 -0.00037 -0.00029 1.94208 R10 1.94169 -0.00020 0.00008 -0.00037 -0.00030 1.94139 R11 2.59618 -0.00026 -0.00118 0.00141 0.00022 2.59640 R12 2.60794 -0.00038 0.00078 -0.00169 -0.00090 2.60704 R13 2.60181 -0.00026 0.00028 -0.00064 -0.00038 2.60143 R14 2.04026 -0.00001 -0.00011 0.00013 0.00002 2.04028 R15 2.57631 0.00012 -0.00032 0.00082 0.00050 2.57681 R16 1.91169 -0.00025 -0.00004 -0.00026 -0.00030 1.91139 R17 2.48794 -0.00039 0.00129 -0.00198 -0.00067 2.48726 R18 2.04318 0.00001 -0.00003 0.00009 0.00006 2.04324 A1 1.89082 -0.00018 -0.00139 0.00132 -0.00007 1.89075 A2 1.90566 -0.00003 -0.00136 0.00132 -0.00004 1.90562 A3 1.94107 0.00012 0.00075 -0.00052 0.00023 1.94130 A4 1.91551 0.00011 -0.00078 0.00107 0.00030 1.91581 A5 1.93492 -0.00001 0.00175 -0.00243 -0.00068 1.93424 A6 1.87576 -0.00001 0.00097 -0.00070 0.00027 1.87603 A7 1.93913 -0.00000 0.00015 -0.00013 0.00002 1.93915 A8 1.96898 -0.00007 0.00134 -0.00214 -0.00080 1.96818 A9 1.92317 0.00008 0.00019 0.00032 0.00052 1.92368 A10 1.85429 0.00008 -0.00048 0.00105 0.00058 1.85487 A11 1.86254 -0.00006 -0.00103 0.00084 -0.00019 1.86234 A12 1.91162 -0.00001 -0.00034 0.00025 -0.00009 1.91153 A13 1.95113 0.00005 0.00118 -0.00117 0.00001 1.95114 A14 1.93135 0.00007 0.00021 -0.00001 0.00021 1.93156 A15 1.94829 -0.00005 0.00051 -0.00101 -0.00050 1.94780 A16 1.87841 -0.00004 -0.00052 0.00058 0.00006 1.87847 A17 1.87911 -0.00000 -0.00045 0.00055 0.00010 1.87921 A18 1.87204 -0.00002 -0.00107 0.00121 0.00014 1.87218 A19 2.27071 -0.00033 0.00215 -0.00376 -0.00157 2.26914 A20 2.08151 0.00001 -0.00267 0.00362 0.00098 2.08249 A21 1.93086 0.00032 0.00040 0.00015 0.00063 1.93150 A22 1.83082 -0.00026 -0.00078 0.00029 -0.00046 1.83036 A23 2.31826 0.00013 -0.00016 0.00048 0.00035 2.31860 A24 2.13405 0.00013 0.00075 -0.00074 0.00004 2.13409 A25 1.87965 0.00008 0.00156 -0.00179 -0.00023 1.87942 A26 2.19961 -0.00014 0.00129 -0.00208 -0.00079 2.19881 A27 2.20386 0.00006 -0.00288 0.00399 0.00109 2.20495 A28 1.94484 -0.00006 -0.00164 0.00191 0.00033 1.94516 A29 2.14047 0.00005 0.00153 -0.00185 -0.00034 2.14013 A30 2.19783 0.00002 0.00007 0.00000 0.00006 2.19789 A31 1.83859 -0.00008 0.00009 -0.00052 -0.00034 1.83825 D1 2.91734 0.00000 -0.00461 0.00778 0.00317 2.92052 D2 -1.28568 0.00005 -0.00420 0.00758 0.00338 -1.28230 D3 0.85680 0.00003 -0.00355 0.00662 0.00307 0.85988 D4 0.83187 -0.00001 -0.00208 0.00496 0.00287 0.83474 D5 2.91202 0.00003 -0.00168 0.00476 0.00308 2.91511 D6 -1.22868 0.00002 -0.00102 0.00380 0.00278 -1.22590 D7 -1.23515 -0.00006 -0.00288 0.00531 0.00243 -1.23272 D8 0.84501 -0.00001 -0.00247 0.00511 0.00263 0.84764 D9 2.98750 -0.00002 -0.00182 0.00415 0.00233 2.98982 D10 2.32956 0.00003 -0.00486 0.00239 -0.00248 2.32708 D11 -0.82934 0.00005 -0.00152 0.00265 0.00114 -0.82820 D12 -1.87435 -0.00005 -0.00777 0.00539 -0.00239 -1.87674 D13 1.24994 -0.00003 -0.00443 0.00565 0.00122 1.25116 D14 0.19511 0.00000 -0.00598 0.00370 -0.00229 0.19282 D15 -2.96379 0.00002 -0.00264 0.00396 0.00133 -2.96246 D16 -3.11487 -0.00004 0.00195 -0.00308 -0.00113 -3.11601 D17 -1.02135 -0.00002 0.00223 -0.00314 -0.00091 -1.02226 D18 1.06223 -0.00003 0.00135 -0.00227 -0.00092 1.06131 D19 1.02072 0.00000 0.00052 -0.00105 -0.00054 1.02018 D20 3.11423 0.00002 0.00079 -0.00111 -0.00031 3.11392 D21 -1.08536 0.00001 -0.00008 -0.00024 -0.00033 -1.08569 D22 -1.01798 0.00001 0.00163 -0.00225 -0.00062 -1.01860 D23 1.07554 0.00003 0.00191 -0.00230 -0.00039 1.07515 D24 -3.12406 0.00002 0.00103 -0.00144 -0.00041 -3.12446 D25 3.12271 -0.00023 -0.00238 -0.00395 -0.00634 3.11637 D26 -0.00717 -0.00001 0.00737 -0.00762 -0.00026 -0.00742 D27 -0.00275 -0.00024 -0.00549 -0.00423 -0.00971 -0.01246 D28 -3.13263 -0.00003 0.00426 -0.00790 -0.00363 -3.13626 D29 -3.12194 -0.00002 0.00046 -0.00096 -0.00049 -3.12243 D30 0.00551 -0.00001 0.00324 -0.00079 0.00245 0.00796 D31 -0.00101 0.00040 0.00554 0.00750 0.01303 0.01203 D32 -3.13071 0.00015 0.00731 -0.00287 0.00443 -3.12628 D33 3.13042 0.00021 -0.00293 0.01069 0.00776 3.13819 D34 0.00072 -0.00004 -0.00116 0.00032 -0.00084 -0.00012 D35 0.00465 -0.00044 -0.00385 -0.00857 -0.01243 -0.00778 D36 3.13625 -0.00011 -0.00093 -0.00215 -0.00308 3.13316 D37 3.13431 -0.00019 -0.00559 0.00179 -0.00380 3.13051 D38 -0.01727 0.00014 -0.00266 0.00820 0.00554 -0.01173 D39 -0.00617 0.00028 0.00043 0.00573 0.00615 -0.00001 D40 -3.13737 -0.00007 -0.00262 -0.00093 -0.00356 -3.14093 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.013887 0.001800 NO RMS Displacement 0.003555 0.001200 NO Predicted change in Energy=-1.607384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002365 0.314215 -0.019562 2 6 0 -0.063745 0.077095 1.488788 3 7 0 1.320287 -0.265153 2.050287 4 1 0 1.286990 -0.450438 3.060160 5 1 0 1.700445 -1.103057 1.592490 6 1 0 1.990597 0.497763 1.895147 7 1 0 -0.409689 0.953470 2.040580 8 1 0 -0.711474 -0.772979 1.710996 9 6 0 -1.407359 0.333544 -0.552553 10 6 0 -2.013131 1.215500 -1.414497 11 7 0 -3.290567 0.729072 -1.577640 12 6 0 -3.407237 -0.393398 -0.812248 13 7 0 -2.285755 -0.662075 -0.177834 14 1 0 -4.321597 -0.967670 -0.755403 15 1 0 -4.009823 1.132533 -2.163255 16 1 0 -1.665267 2.103348 -1.920862 17 1 0 0.564019 -0.504005 -0.491847 18 1 0 0.515901 1.251218 -0.253202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528108 0.000000 3 N 2.523758 1.532305 0.000000 4 H 3.425175 2.138220 1.027269 0.000000 5 H 2.739878 2.125059 1.027706 1.658587 0.000000 6 H 2.769783 2.135979 1.027338 1.658736 1.654815 7 H 2.195164 1.091873 2.116119 2.426773 2.980395 8 H 2.163252 1.091584 2.121570 2.432722 2.437283 9 C 1.502817 2.457262 3.817495 4.574477 4.040231 10 C 2.607937 3.677654 5.030779 5.804197 5.311150 11 N 3.662237 4.498937 5.950656 6.622270 6.190041 12 C 3.566822 4.085960 5.528113 6.085603 5.689885 13 N 2.488385 2.874253 4.257418 4.826376 4.383868 14 H 4.565134 4.925163 6.340054 6.803110 6.464976 15 H 4.617876 5.479316 6.936681 7.605662 7.191011 16 H 3.095348 4.277417 5.503941 6.328367 5.826894 17 H 1.101512 2.157471 2.662976 3.625233 2.448425 18 H 1.095975 2.179240 2.872713 3.803759 3.217504 6 7 8 9 10 6 H 0.000000 7 H 2.447487 0.000000 8 H 2.991636 1.783347 0.000000 9 C 4.190978 2.846751 2.613867 0.000000 10 C 5.243923 3.818015 3.926457 1.373956 0.000000 11 N 6.324906 4.630477 4.441059 2.180302 1.376615 12 C 6.104159 4.351778 3.711870 2.143688 2.212417 13 N 4.891794 3.324300 2.461369 1.379584 2.264718 14 H 7.001192 5.177965 4.376530 3.197982 3.244942 15 H 7.271767 5.537622 5.433222 3.163158 2.134081 16 H 5.523148 4.311811 4.730050 2.251887 1.079671 17 H 2.955741 3.079859 2.559639 2.142779 3.232597 18 H 2.712531 2.491346 3.076020 2.151898 2.783143 11 12 13 14 15 11 N 0.000000 12 C 1.363589 0.000000 13 N 2.214587 1.316203 0.000000 14 H 2.148960 1.081237 2.138136 0.000000 15 H 1.011462 2.125276 3.183540 2.547568 0.000000 16 H 2.155930 3.239942 3.327269 4.224397 2.549152 17 H 4.190138 3.985694 2.871376 4.914640 5.137304 18 H 4.063984 4.290490 3.393471 5.345751 4.913712 16 17 18 16 H 0.000000 17 H 3.716193 0.000000 18 H 2.874841 1.772026 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977441 0.689130 0.383786 2 6 0 -1.851250 -0.262083 -0.432773 3 7 0 -3.322922 -0.150073 -0.020954 4 1 0 -3.916831 -0.802781 -0.546813 5 1 0 -3.437098 -0.361387 0.978291 6 1 0 -3.687920 0.797660 -0.175880 7 1 0 -1.816485 -0.053329 -1.503940 8 1 0 -1.552960 -1.296595 -0.252872 9 6 0 0.461521 0.316281 0.162814 10 6 0 1.546375 1.110404 -0.120413 11 7 0 2.612522 0.241986 -0.185603 12 6 0 2.136646 -1.015757 0.040229 13 7 0 0.838085 -1.007720 0.254856 14 1 0 2.773603 -1.889451 0.035887 15 1 0 3.575072 0.495177 -0.365735 16 1 0 1.660131 2.174619 -0.262525 17 1 0 -1.229378 0.585820 1.451111 18 1 0 -1.157044 1.733065 0.102529 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5429420 1.0463584 0.9420959 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.7685532127 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000008 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -360.568260679 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258658 0.000059754 -0.000020026 2 6 0.000150610 -0.000062525 -0.000115730 3 7 -0.000145078 -0.000004181 0.000005288 4 1 0.000059380 -0.000001585 -0.000068509 5 1 0.000019857 0.000069240 0.000051559 6 1 -0.000018767 -0.000070966 0.000011608 7 1 -0.000039087 -0.000003730 -0.000009491 8 1 -0.000014845 0.000033417 0.000026150 9 6 -0.000234031 0.000385188 0.000418722 10 6 0.000405229 -0.000401044 -0.000500969 11 7 -0.000024626 0.000209538 0.000568993 12 6 -0.000152197 -0.000293852 -0.000385543 13 7 0.000106010 0.000132725 -0.000137051 14 1 0.000017067 -0.000026943 -0.000014975 15 1 0.000017547 0.000016229 0.000193134 16 1 0.000039595 -0.000057049 -0.000028809 17 1 0.000040886 -0.000028070 0.000028462 18 1 0.000031109 0.000043853 -0.000022814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568993 RMS 0.000184451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343127 RMS 0.000095348 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.81D-06 DEPred=-1.61D-05 R= 2.37D-01 Trust test= 2.37D-01 RLast= 2.79D-02 DXMaxT set to 6.43D-01 ITU= 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00230 0.00246 0.00988 0.01310 Eigenvalues --- 0.01372 0.01543 0.03680 0.04319 0.04751 Eigenvalues --- 0.05256 0.05296 0.05403 0.05449 0.05834 Eigenvalues --- 0.07937 0.08694 0.11351 0.12252 0.14424 Eigenvalues --- 0.15955 0.15994 0.16002 0.16041 0.16135 Eigenvalues --- 0.19525 0.21985 0.22018 0.23857 0.27138 Eigenvalues --- 0.28897 0.29923 0.30119 0.34736 0.34770 Eigenvalues --- 0.34810 0.34815 0.34820 0.34854 0.36820 Eigenvalues --- 0.37227 0.37230 0.37260 0.37629 0.39370 Eigenvalues --- 0.41712 0.45737 0.52464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-9.90786991D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63850 0.48489 -0.03517 -0.09203 0.00381 Iteration 1 RMS(Cart)= 0.00152666 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88771 -0.00009 0.00017 -0.00045 -0.00028 2.88743 R2 2.83991 -0.00020 0.00066 -0.00159 -0.00094 2.83898 R3 2.08156 0.00003 0.00005 0.00002 0.00007 2.08162 R4 2.07109 0.00006 -0.00008 0.00026 0.00018 2.07127 R5 2.89564 -0.00008 0.00006 -0.00050 -0.00044 2.89520 R6 2.06334 0.00000 -0.00001 0.00001 -0.00001 2.06334 R7 2.06279 -0.00001 -0.00002 0.00002 -0.00000 2.06279 R8 1.94126 -0.00007 0.00010 -0.00029 -0.00019 1.94107 R9 1.94208 -0.00007 0.00009 -0.00030 -0.00021 1.94188 R10 1.94139 -0.00007 0.00010 -0.00030 -0.00020 1.94119 R11 2.59640 -0.00029 0.00016 -0.00076 -0.00059 2.59581 R12 2.60704 -0.00005 0.00018 -0.00038 -0.00020 2.60683 R13 2.60143 0.00003 0.00010 -0.00009 0.00001 2.60143 R14 2.04028 -0.00002 0.00002 -0.00005 -0.00003 2.04025 R15 2.57681 -0.00009 -0.00014 0.00015 0.00001 2.57682 R16 1.91139 -0.00012 0.00012 -0.00043 -0.00032 1.91107 R17 2.48726 -0.00000 -0.00006 -0.00007 -0.00013 2.48714 R18 2.04324 -0.00000 -0.00002 0.00005 0.00004 2.04328 A1 1.89075 -0.00006 0.00034 -0.00086 -0.00053 1.89022 A2 1.90562 -0.00003 0.00032 -0.00070 -0.00037 1.90525 A3 1.94130 0.00004 -0.00027 0.00058 0.00031 1.94161 A4 1.91581 0.00005 0.00009 0.00036 0.00045 1.91626 A5 1.93424 0.00001 -0.00014 0.00022 0.00008 1.93433 A6 1.87603 -0.00001 -0.00034 0.00040 0.00006 1.87609 A7 1.93915 0.00004 -0.00004 0.00018 0.00014 1.93929 A8 1.96818 -0.00003 -0.00001 -0.00031 -0.00032 1.96786 A9 1.92368 0.00001 -0.00026 0.00044 0.00018 1.92386 A10 1.85487 0.00001 -0.00010 0.00045 0.00035 1.85522 A11 1.86234 -0.00001 0.00033 -0.00035 -0.00002 1.86232 A12 1.91153 -0.00001 0.00012 -0.00044 -0.00032 1.91120 A13 1.95114 0.00007 -0.00028 0.00058 0.00030 1.95144 A14 1.93156 0.00005 -0.00013 0.00040 0.00027 1.93182 A15 1.94780 0.00001 0.00008 -0.00016 -0.00008 1.94771 A16 1.87847 -0.00005 0.00010 -0.00025 -0.00015 1.87832 A17 1.87921 -0.00004 0.00007 -0.00018 -0.00011 1.87910 A18 1.87218 -0.00004 0.00020 -0.00045 -0.00026 1.87192 A19 2.26914 -0.00007 0.00011 -0.00051 -0.00041 2.26872 A20 2.08249 0.00001 0.00026 -0.00024 0.00001 2.08249 A21 1.93150 0.00006 -0.00036 0.00073 0.00035 1.93185 A22 1.83036 -0.00009 0.00035 -0.00085 -0.00049 1.82987 A23 2.31860 0.00002 -0.00010 0.00025 0.00015 2.31875 A24 2.13409 0.00008 -0.00018 0.00059 0.00041 2.13450 A25 1.87942 0.00016 -0.00025 0.00090 0.00065 1.88007 A26 2.19881 -0.00005 -0.00000 -0.00038 -0.00038 2.19843 A27 2.20495 -0.00011 0.00024 -0.00052 -0.00028 2.20467 A28 1.94516 -0.00021 0.00022 -0.00091 -0.00071 1.94446 A29 2.14013 0.00012 -0.00021 0.00061 0.00041 2.14054 A30 2.19789 0.00009 -0.00002 0.00030 0.00030 2.19819 A31 1.83825 0.00008 0.00015 0.00013 0.00026 1.83851 D1 2.92052 -0.00000 -0.00025 -0.00024 -0.00049 2.92002 D2 -1.28230 0.00002 -0.00042 0.00026 -0.00016 -1.28246 D3 0.85988 -0.00001 -0.00047 -0.00019 -0.00067 0.85921 D4 0.83474 -0.00001 -0.00074 0.00024 -0.00051 0.83423 D5 2.91511 0.00001 -0.00091 0.00074 -0.00017 2.91493 D6 -1.22590 -0.00002 -0.00096 0.00028 -0.00068 -1.22658 D7 -1.23272 -0.00000 -0.00037 -0.00017 -0.00054 -1.23326 D8 0.84764 0.00002 -0.00054 0.00033 -0.00020 0.84744 D9 2.98982 -0.00001 -0.00059 -0.00013 -0.00072 2.98911 D10 2.32708 0.00007 0.00264 0.00155 0.00419 2.33127 D11 -0.82820 -0.00003 0.00001 -0.00056 -0.00055 -0.82876 D12 -1.87674 0.00003 0.00328 0.00040 0.00368 -1.87306 D13 1.25116 -0.00007 0.00065 -0.00171 -0.00106 1.25010 D14 0.19282 0.00006 0.00284 0.00125 0.00409 0.19691 D15 -2.96246 -0.00004 0.00021 -0.00086 -0.00065 -2.96312 D16 -3.11601 -0.00001 -0.00001 -0.00008 -0.00009 -3.11610 D17 -1.02226 0.00000 -0.00017 0.00027 0.00010 -1.02217 D18 1.06131 -0.00001 0.00004 -0.00015 -0.00010 1.06121 D19 1.02018 -0.00000 0.00009 -0.00011 -0.00001 1.02017 D20 3.11392 0.00001 -0.00006 0.00024 0.00018 3.11410 D21 -1.08569 -0.00001 0.00015 -0.00018 -0.00002 -1.08571 D22 -1.01860 0.00001 -0.00015 0.00034 0.00019 -1.01840 D23 1.07515 0.00002 -0.00030 0.00069 0.00039 1.07553 D24 -3.12446 0.00001 -0.00009 0.00027 0.00019 -3.12428 D25 3.11637 0.00020 0.00282 -0.00154 0.00128 3.11766 D26 -0.00742 -0.00004 -0.00176 -0.00150 -0.00326 -0.01068 D27 -0.01246 0.00029 0.00528 0.00043 0.00571 -0.00676 D28 -3.13626 0.00005 0.00069 0.00048 0.00117 -3.13509 D29 -3.12243 -0.00004 -0.00032 0.00146 0.00114 -3.12129 D30 0.00796 -0.00012 -0.00247 -0.00028 -0.00275 0.00521 D31 0.01203 -0.00034 -0.00596 -0.00041 -0.00638 0.00565 D32 -3.12628 -0.00018 -0.00341 -0.00042 -0.00383 -3.13010 D33 3.13819 -0.00014 -0.00199 -0.00045 -0.00244 3.13575 D34 -0.00012 0.00003 0.00057 -0.00046 0.00011 -0.00001 D35 -0.00778 0.00029 0.00481 0.00026 0.00508 -0.00270 D36 3.13316 0.00014 0.00126 0.00272 0.00398 3.13714 D37 3.13051 0.00012 0.00224 0.00027 0.00251 3.13302 D38 -0.01173 -0.00003 -0.00131 0.00273 0.00142 -0.01031 D39 -0.00001 -0.00010 -0.00147 0.00001 -0.00146 -0.00147 D40 -3.14093 0.00005 0.00223 -0.00255 -0.00032 -3.14125 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.006983 0.001800 NO RMS Displacement 0.001527 0.001200 NO Predicted change in Energy=-4.949372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002613 0.315193 -0.019515 2 6 0 -0.064064 0.077403 1.488577 3 7 0 1.319562 -0.265530 2.050028 4 1 0 1.286381 -0.451204 3.059731 5 1 0 1.699714 -1.103199 1.592044 6 1 0 1.990054 0.497148 1.895214 7 1 0 -0.410069 0.953700 2.040451 8 1 0 -0.712180 -0.772425 1.710585 9 6 0 -1.407384 0.334411 -0.551697 10 6 0 -2.011867 1.214209 -1.416250 11 7 0 -3.290492 0.729664 -1.575671 12 6 0 -3.406643 -0.394161 -0.812186 13 7 0 -2.285121 -0.661862 -0.177571 14 1 0 -4.320549 -0.969264 -0.756065 15 1 0 -4.010349 1.134138 -2.159560 16 1 0 -1.663651 2.101246 -1.923754 17 1 0 0.564024 -0.502918 -0.491771 18 1 0 0.515480 1.252431 -0.253045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527960 0.000000 3 N 2.523568 1.532074 0.000000 4 H 3.425000 2.138142 1.027168 0.000000 5 H 2.739868 2.124957 1.027596 1.658326 0.000000 6 H 2.769479 2.135635 1.027232 1.658501 1.654484 7 H 2.194805 1.091870 2.116184 2.427062 2.980451 8 H 2.163249 1.091582 2.121353 2.432616 2.437355 9 C 1.502321 2.456273 3.816430 4.573398 4.039358 10 C 2.606952 3.677537 5.030222 5.804002 5.309995 11 N 3.661087 4.497210 5.948841 6.620360 6.188374 12 C 3.566362 4.085183 5.526828 6.084363 5.688405 13 N 2.487863 2.873266 4.255939 4.824948 4.382378 14 H 4.564746 4.924591 6.338790 6.801937 6.463369 15 H 4.616536 5.477112 6.934526 7.603266 7.189230 16 H 3.094375 4.277688 5.503829 6.328729 5.825936 17 H 1.101548 2.157091 2.662317 3.624588 2.447941 18 H 1.096071 2.179405 2.873134 3.804096 3.218036 6 7 8 9 10 6 H 0.000000 7 H 2.447472 0.000000 8 H 2.991316 1.783141 0.000000 9 C 4.190041 2.845591 2.612721 0.000000 10 C 5.243600 3.818691 3.925939 1.373643 0.000000 11 N 6.323391 4.628538 4.438856 2.179643 1.376619 12 C 6.103178 4.351290 3.710470 2.143760 2.212950 13 N 4.890487 3.323475 2.459980 1.379475 2.264649 14 H 7.000239 5.177852 4.375321 3.198103 3.245522 15 H 7.269923 5.534859 5.430554 3.162311 2.133741 16 H 5.523332 4.313148 4.729873 2.251648 1.079653 17 H 2.954892 3.079406 2.559629 2.142700 3.230851 18 H 2.712902 2.491185 3.076204 2.151595 2.782443 11 12 13 14 15 11 N 0.000000 12 C 1.363592 0.000000 13 N 2.214001 1.316135 0.000000 14 H 2.149216 1.081257 2.138251 0.000000 15 H 1.011296 2.124988 3.182814 2.547611 0.000000 16 H 2.156157 3.240473 3.327183 4.225002 2.549097 17 H 4.189438 3.985059 2.870821 4.913897 5.136765 18 H 4.063010 4.290333 3.393167 5.345665 4.912425 16 17 18 16 H 0.000000 17 H 3.714132 0.000000 18 H 2.874085 1.772173 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977016 0.689808 0.382876 2 6 0 -1.850702 -0.262015 -0.432824 3 7 0 -3.322087 -0.150528 -0.020699 4 1 0 -3.916041 -0.803520 -0.545956 5 1 0 -3.436125 -0.361294 0.978565 6 1 0 -3.687431 0.796917 -0.175866 7 1 0 -1.815946 -0.053691 -1.504072 8 1 0 -1.551981 -1.296382 -0.252820 9 6 0 0.461269 0.316489 0.161655 10 6 0 1.546447 1.110821 -0.118204 11 7 0 2.611496 0.241346 -0.187229 12 6 0 2.136184 -1.016131 0.041277 13 7 0 0.837570 -1.007372 0.255140 14 1 0 2.773110 -1.889878 0.038371 15 1 0 3.573601 0.494074 -0.369438 16 1 0 1.660539 2.175127 -0.259217 17 1 0 -1.229159 0.586988 1.450238 18 1 0 -1.156504 1.733704 0.101031 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5414858 1.0469369 0.9425031 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.8205877707 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000119 0.000001 0.000016 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -360.568265325 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016454 -0.000001990 0.000041213 2 6 0.000093578 -0.000023472 -0.000019702 3 7 -0.000101811 0.000045599 0.000011982 4 1 0.000028542 -0.000009131 0.000016848 5 1 0.000019444 -0.000016464 -0.000007430 6 1 0.000039505 0.000005365 0.000005463 7 1 -0.000003109 0.000000134 0.000030416 8 1 -0.000015279 0.000020202 -0.000012238 9 6 -0.000019111 -0.000038646 0.000009509 10 6 -0.000065578 -0.000030198 0.000019802 11 7 -0.000000971 -0.000054649 -0.000039808 12 6 -0.000105447 0.000112049 -0.000127589 13 7 0.000126725 -0.000016103 0.000025920 14 1 0.000009829 0.000035149 0.000027359 15 1 -0.000060440 0.000003552 -0.000004754 16 1 -0.000008736 -0.000011268 0.000013731 17 1 0.000032606 -0.000008483 -0.000007776 18 1 0.000013798 -0.000011647 0.000017052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127589 RMS 0.000044416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155124 RMS 0.000034798 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.65D-06 DEPred=-4.95D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.0814D+00 4.5110D-02 Trust test= 9.39D-01 RLast= 1.50D-02 DXMaxT set to 6.43D-01 ITU= 1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00230 0.00247 0.00995 0.01271 Eigenvalues --- 0.01425 0.01527 0.03678 0.04311 0.04732 Eigenvalues --- 0.05251 0.05308 0.05365 0.05433 0.05957 Eigenvalues --- 0.07941 0.08682 0.11595 0.12225 0.14515 Eigenvalues --- 0.15945 0.15993 0.16014 0.16036 0.16086 Eigenvalues --- 0.19378 0.21949 0.22018 0.24515 0.27310 Eigenvalues --- 0.29570 0.29777 0.31381 0.34714 0.34776 Eigenvalues --- 0.34813 0.34814 0.34842 0.34912 0.37221 Eigenvalues --- 0.37229 0.37253 0.37402 0.37635 0.39479 Eigenvalues --- 0.42526 0.46387 0.53734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.63478045D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.71186 0.18866 0.14875 -0.01220 -0.03768 RFO-DIIS coefs: 0.00061 Iteration 1 RMS(Cart)= 0.00043443 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88743 0.00002 0.00016 -0.00012 0.00003 2.88746 R2 2.83898 0.00014 0.00050 -0.00017 0.00033 2.83931 R3 2.08162 0.00003 -0.00000 0.00007 0.00007 2.08169 R4 2.07127 -0.00001 -0.00008 0.00007 -0.00001 2.07126 R5 2.89520 -0.00001 0.00012 -0.00015 -0.00003 2.89517 R6 2.06334 0.00002 -0.00001 0.00004 0.00004 2.06337 R7 2.06279 -0.00001 -0.00001 -0.00001 -0.00002 2.06277 R8 1.94107 0.00002 0.00009 -0.00007 0.00002 1.94109 R9 1.94188 0.00002 0.00009 -0.00005 0.00003 1.94191 R10 1.94119 0.00003 0.00009 -0.00004 0.00005 1.94123 R11 2.59581 0.00007 0.00024 -0.00017 0.00007 2.59588 R12 2.60683 -0.00004 0.00011 -0.00017 -0.00006 2.60677 R13 2.60143 0.00002 0.00003 -0.00002 0.00001 2.60144 R14 2.04025 -0.00002 0.00002 -0.00006 -0.00004 2.04021 R15 2.57682 -0.00010 -0.00004 -0.00015 -0.00020 2.57662 R16 1.91107 0.00005 0.00013 -0.00006 0.00007 1.91114 R17 2.48714 0.00016 -0.00001 0.00028 0.00027 2.48740 R18 2.04328 -0.00003 -0.00001 -0.00005 -0.00006 2.04322 A1 1.89022 0.00006 0.00028 -0.00008 0.00020 1.89042 A2 1.90525 -0.00001 0.00024 -0.00028 -0.00004 1.90521 A3 1.94161 -0.00003 -0.00019 0.00001 -0.00019 1.94142 A4 1.91626 -0.00001 -0.00007 0.00021 0.00014 1.91640 A5 1.93433 -0.00000 -0.00010 0.00014 0.00004 1.93437 A6 1.87609 0.00000 -0.00016 0.00000 -0.00015 1.87594 A7 1.93929 0.00004 -0.00006 0.00024 0.00018 1.93947 A8 1.96786 0.00001 0.00006 0.00006 0.00012 1.96798 A9 1.92386 -0.00003 -0.00015 0.00001 -0.00014 1.92373 A10 1.85522 -0.00003 -0.00012 -0.00002 -0.00014 1.85508 A11 1.86232 0.00001 0.00014 -0.00002 0.00012 1.86245 A12 1.91120 -0.00000 0.00014 -0.00029 -0.00015 1.91105 A13 1.95144 0.00003 -0.00021 0.00040 0.00019 1.95163 A14 1.93182 0.00000 -0.00012 0.00012 -0.00000 1.93182 A15 1.94771 0.00003 0.00004 0.00011 0.00015 1.94786 A16 1.87832 -0.00002 0.00009 -0.00019 -0.00011 1.87822 A17 1.87910 -0.00003 0.00006 -0.00017 -0.00010 1.87899 A18 1.87192 -0.00002 0.00016 -0.00031 -0.00015 1.87177 A19 2.26872 0.00003 0.00012 -0.00002 0.00009 2.26882 A20 2.08249 0.00004 0.00013 -0.00005 0.00008 2.08257 A21 1.93185 -0.00007 -0.00023 0.00007 -0.00017 1.93168 A22 1.82987 0.00008 0.00027 -0.00006 0.00021 1.83008 A23 2.31875 -0.00004 -0.00007 -0.00003 -0.00011 2.31864 A24 2.13450 -0.00004 -0.00019 0.00009 -0.00010 2.13440 A25 1.88007 -0.00005 -0.00029 0.00016 -0.00013 1.87994 A26 2.19843 0.00006 0.00008 0.00016 0.00023 2.19866 A27 2.20467 -0.00001 0.00022 -0.00031 -0.00010 2.20457 A28 1.94446 0.00003 0.00029 -0.00021 0.00008 1.94454 A29 2.14054 -0.00002 -0.00021 0.00018 -0.00003 2.14051 A30 2.19819 -0.00002 -0.00008 0.00003 -0.00005 2.19813 A31 1.83851 0.00000 -0.00002 0.00004 0.00001 1.83852 D1 2.92002 0.00001 0.00008 -0.00013 -0.00006 2.91997 D2 -1.28246 0.00001 -0.00008 0.00005 -0.00003 -1.28249 D3 0.85921 -0.00001 0.00003 -0.00027 -0.00024 0.85897 D4 0.83423 -0.00001 -0.00014 -0.00018 -0.00032 0.83391 D5 2.91493 -0.00001 -0.00030 0.00001 -0.00029 2.91464 D6 -1.22658 -0.00003 -0.00019 -0.00031 -0.00050 -1.22708 D7 -1.23326 0.00002 0.00001 -0.00001 0.00001 -1.23325 D8 0.84744 0.00002 -0.00014 0.00018 0.00004 0.84748 D9 2.98911 0.00000 -0.00004 -0.00014 -0.00017 2.98893 D10 2.33127 -0.00001 0.00005 -0.00000 0.00005 2.33132 D11 -0.82876 -0.00000 0.00042 0.00007 0.00049 -0.82827 D12 -1.87306 0.00000 0.00047 -0.00027 0.00020 -1.87286 D13 1.25010 0.00001 0.00084 -0.00020 0.00064 1.25074 D14 0.19691 -0.00000 0.00017 -0.00004 0.00013 0.19704 D15 -2.96312 0.00000 0.00054 0.00002 0.00057 -2.96255 D16 -3.11610 0.00001 -0.00002 0.00027 0.00025 -3.11585 D17 -1.02217 0.00001 -0.00014 0.00037 0.00024 -1.02193 D18 1.06121 0.00000 0.00001 0.00013 0.00014 1.06135 D19 1.02017 -0.00001 0.00002 0.00006 0.00008 1.02025 D20 3.11410 -0.00001 -0.00009 0.00016 0.00007 3.11417 D21 -1.08571 -0.00001 0.00006 -0.00008 -0.00002 -1.08573 D22 -1.01840 0.00001 -0.00015 0.00041 0.00026 -1.01814 D23 1.07553 0.00000 -0.00026 0.00051 0.00025 1.07578 D24 -3.12428 -0.00000 -0.00011 0.00027 0.00016 -3.12412 D25 3.11766 0.00000 0.00043 -0.00012 0.00030 3.11796 D26 -0.01068 -0.00000 0.00015 -0.00019 -0.00004 -0.01071 D27 -0.00676 -0.00000 0.00009 -0.00019 -0.00010 -0.00686 D28 -3.13509 -0.00001 -0.00019 -0.00025 -0.00045 -3.13554 D29 -3.12129 -0.00001 -0.00048 0.00003 -0.00045 -3.12174 D30 0.00521 -0.00001 -0.00017 0.00008 -0.00009 0.00512 D31 0.00565 0.00001 0.00003 0.00022 0.00025 0.00591 D32 -3.13010 -0.00001 -0.00009 -0.00076 -0.00084 -3.13095 D33 3.13575 0.00002 0.00027 0.00028 0.00055 3.13630 D34 -0.00001 -0.00001 0.00015 -0.00070 -0.00055 -0.00056 D35 -0.00270 -0.00002 -0.00015 -0.00018 -0.00033 -0.00304 D36 3.13714 -0.00003 -0.00080 -0.00061 -0.00141 3.13573 D37 3.13302 0.00001 -0.00003 0.00080 0.00077 3.13380 D38 -0.01031 -0.00000 -0.00068 0.00038 -0.00031 -0.01062 D39 -0.00147 0.00002 0.00019 0.00006 0.00026 -0.00121 D40 -3.14125 0.00003 0.00087 0.00051 0.00138 -3.13987 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001653 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.286063D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.528 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5023 -DE/DX = 0.0001 ! ! R3 R(1,17) 1.1015 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0916 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0272 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0276 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0272 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3736 -DE/DX = 0.0001 ! ! R12 R(9,13) 1.3795 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3766 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0797 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3636 -DE/DX = -0.0001 ! ! R16 R(11,15) 1.0113 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3161 -DE/DX = 0.0002 ! ! R18 R(12,14) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,9) 108.3015 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 109.1627 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.2461 -DE/DX = 0.0 ! ! A4 A(9,1,17) 109.7934 -DE/DX = 0.0 ! ! A5 A(9,1,18) 110.8288 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4922 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1133 -DE/DX = 0.0 ! ! A8 A(1,2,7) 112.7501 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.2292 -DE/DX = 0.0 ! ! A10 A(3,2,7) 106.2963 -DE/DX = 0.0 ! ! A11 A(3,2,8) 106.7033 -DE/DX = 0.0 ! ! A12 A(7,2,8) 109.5039 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8095 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.6854 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.5956 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6201 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6645 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.2532 -DE/DX = 0.0 ! ! A19 A(1,9,10) 129.9883 -DE/DX = 0.0 ! ! A20 A(1,9,13) 119.318 -DE/DX = 0.0 ! ! A21 A(10,9,13) 110.6868 -DE/DX = -0.0001 ! ! A22 A(9,10,11) 104.8436 -DE/DX = 0.0001 ! ! A23 A(9,10,16) 132.8546 -DE/DX = 0.0 ! ! A24 A(11,10,16) 122.2976 -DE/DX = 0.0 ! ! A25 A(10,11,12) 107.7201 -DE/DX = 0.0 ! ! A26 A(10,11,15) 125.9608 -DE/DX = 0.0001 ! ! A27 A(12,11,15) 126.3182 -DE/DX = 0.0 ! ! A28 A(11,12,13) 111.4092 -DE/DX = 0.0 ! ! A29 A(11,12,14) 122.644 -DE/DX = 0.0 ! ! A30 A(13,12,14) 125.9467 -DE/DX = 0.0 ! ! A31 A(9,13,12) 105.339 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 167.3051 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -73.4796 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 49.2289 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 47.798 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 167.0133 -DE/DX = 0.0 ! ! D6 D(17,1,2,8) -70.2781 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -70.6606 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) 48.5547 -DE/DX = 0.0 ! ! D9 D(18,1,2,8) 171.2633 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 133.5717 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) -47.4844 -DE/DX = 0.0 ! ! D12 D(17,1,9,10) -107.3186 -DE/DX = 0.0 ! ! D13 D(17,1,9,13) 71.6253 -DE/DX = 0.0 ! ! D14 D(18,1,9,10) 11.2821 -DE/DX = 0.0 ! ! D15 D(18,1,9,13) -169.774 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.5393 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -58.5658 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 60.8028 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.4512 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.4247 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.2067 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.3501 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.6234 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -179.008 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 178.6285 -DE/DX = 0.0 ! ! D26 D(1,9,10,16) -0.6118 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) -0.3872 -DE/DX = 0.0 ! ! D28 D(13,9,10,16) -179.6275 -DE/DX = 0.0 ! ! D29 D(1,9,13,12) -178.8366 -DE/DX = 0.0 ! ! D30 D(10,9,13,12) 0.2984 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.3238 -DE/DX = 0.0 ! ! D32 D(9,10,11,15) -179.3417 -DE/DX = 0.0 ! ! D33 D(16,10,11,12) 179.665 -DE/DX = 0.0 ! ! D34 D(16,10,11,15) -0.0006 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) -0.1549 -DE/DX = 0.0 ! ! D36 D(10,11,12,14) 179.7451 -DE/DX = 0.0 ! ! D37 D(15,11,12,13) 179.5091 -DE/DX = 0.0 ! ! D38 D(15,11,12,14) -0.5909 -DE/DX = 0.0 ! ! D39 D(11,12,13,9) -0.0843 -DE/DX = 0.0 ! ! D40 D(14,12,13,9) -179.9803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002613 0.315193 -0.019515 2 6 0 -0.064064 0.077403 1.488577 3 7 0 1.319562 -0.265530 2.050028 4 1 0 1.286381 -0.451204 3.059731 5 1 0 1.699714 -1.103199 1.592044 6 1 0 1.990054 0.497148 1.895214 7 1 0 -0.410069 0.953700 2.040451 8 1 0 -0.712180 -0.772425 1.710585 9 6 0 -1.407384 0.334411 -0.551697 10 6 0 -2.011867 1.214209 -1.416250 11 7 0 -3.290492 0.729664 -1.575671 12 6 0 -3.406643 -0.394161 -0.812186 13 7 0 -2.285121 -0.661862 -0.177571 14 1 0 -4.320549 -0.969264 -0.756065 15 1 0 -4.010349 1.134138 -2.159560 16 1 0 -1.663651 2.101246 -1.923754 17 1 0 0.564024 -0.502918 -0.491771 18 1 0 0.515480 1.252431 -0.253045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527960 0.000000 3 N 2.523568 1.532074 0.000000 4 H 3.425000 2.138142 1.027168 0.000000 5 H 2.739868 2.124957 1.027596 1.658326 0.000000 6 H 2.769479 2.135635 1.027232 1.658501 1.654484 7 H 2.194805 1.091870 2.116184 2.427062 2.980451 8 H 2.163249 1.091582 2.121353 2.432616 2.437355 9 C 1.502321 2.456273 3.816430 4.573398 4.039358 10 C 2.606952 3.677537 5.030222 5.804002 5.309995 11 N 3.661087 4.497210 5.948841 6.620360 6.188374 12 C 3.566362 4.085183 5.526828 6.084363 5.688405 13 N 2.487863 2.873266 4.255939 4.824948 4.382378 14 H 4.564746 4.924591 6.338790 6.801937 6.463369 15 H 4.616536 5.477112 6.934526 7.603266 7.189230 16 H 3.094375 4.277688 5.503829 6.328729 5.825936 17 H 1.101548 2.157091 2.662317 3.624588 2.447941 18 H 1.096071 2.179405 2.873134 3.804096 3.218036 6 7 8 9 10 6 H 0.000000 7 H 2.447472 0.000000 8 H 2.991316 1.783141 0.000000 9 C 4.190041 2.845591 2.612721 0.000000 10 C 5.243600 3.818691 3.925939 1.373643 0.000000 11 N 6.323391 4.628538 4.438856 2.179643 1.376619 12 C 6.103178 4.351290 3.710470 2.143760 2.212950 13 N 4.890487 3.323475 2.459980 1.379475 2.264649 14 H 7.000239 5.177852 4.375321 3.198103 3.245522 15 H 7.269923 5.534859 5.430554 3.162311 2.133741 16 H 5.523332 4.313148 4.729873 2.251648 1.079653 17 H 2.954892 3.079406 2.559629 2.142700 3.230851 18 H 2.712902 2.491185 3.076204 2.151595 2.782443 11 12 13 14 15 11 N 0.000000 12 C 1.363592 0.000000 13 N 2.214001 1.316135 0.000000 14 H 2.149216 1.081257 2.138251 0.000000 15 H 1.011296 2.124988 3.182814 2.547611 0.000000 16 H 2.156157 3.240473 3.327183 4.225002 2.549097 17 H 4.189438 3.985059 2.870821 4.913897 5.136765 18 H 4.063010 4.290333 3.393167 5.345665 4.912425 16 17 18 16 H 0.000000 17 H 3.714132 0.000000 18 H 2.874085 1.772173 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977016 0.689808 0.382876 2 6 0 -1.850702 -0.262015 -0.432824 3 7 0 -3.322087 -0.150528 -0.020699 4 1 0 -3.916041 -0.803520 -0.545956 5 1 0 -3.436125 -0.361294 0.978565 6 1 0 -3.687431 0.796917 -0.175866 7 1 0 -1.815946 -0.053691 -1.504072 8 1 0 -1.551981 -1.296382 -0.252820 9 6 0 0.461269 0.316489 0.161655 10 6 0 1.546447 1.110821 -0.118204 11 7 0 2.611496 0.241346 -0.187229 12 6 0 2.136184 -1.016131 0.041277 13 7 0 0.837570 -1.007372 0.255140 14 1 0 2.773110 -1.889878 0.038371 15 1 0 3.573601 0.494074 -0.369438 16 1 0 1.660539 2.175127 -0.259217 17 1 0 -1.229159 0.586988 1.450238 18 1 0 -1.156504 1.733704 0.101031 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5414858 1.0469369 0.9425031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.65365 -14.50880 -14.43175 -10.41758 -10.35599 Alpha occ. eigenvalues -- -10.35542 -10.33578 -10.33160 -1.19198 -1.13148 Alpha occ. eigenvalues -- -0.99522 -0.94625 -0.86834 -0.81554 -0.77810 Alpha occ. eigenvalues -- -0.77087 -0.73255 -0.69244 -0.67243 -0.66508 Alpha occ. eigenvalues -- -0.62393 -0.56836 -0.55722 -0.55348 -0.53869 Alpha occ. eigenvalues -- -0.52955 -0.51486 -0.39764 -0.39315 -0.34646 Alpha virt. eigenvalues -- -0.15766 -0.09566 -0.08988 -0.08678 -0.06934 Alpha virt. eigenvalues -- -0.04218 -0.02633 -0.02016 -0.00327 0.00707 Alpha virt. eigenvalues -- 0.03098 0.03534 0.05164 0.06880 0.10071 Alpha virt. eigenvalues -- 0.11891 0.14102 0.20290 0.26127 0.30787 Alpha virt. eigenvalues -- 0.35661 0.35961 0.36633 0.38298 0.41506 Alpha virt. eigenvalues -- 0.43607 0.45386 0.45963 0.48964 0.49707 Alpha virt. eigenvalues -- 0.49894 0.52312 0.53701 0.56033 0.57749 Alpha virt. eigenvalues -- 0.62412 0.62825 0.63350 0.64855 0.65214 Alpha virt. eigenvalues -- 0.69482 0.69848 0.70739 0.71252 0.74148 Alpha virt. eigenvalues -- 0.74513 0.75496 0.77086 0.79682 0.79954 Alpha virt. eigenvalues -- 0.83704 0.88099 0.90277 0.98572 1.04333 Alpha virt. eigenvalues -- 1.09976 1.14119 1.16312 1.20350 1.24240 Alpha virt. eigenvalues -- 1.25246 1.30552 1.30752 1.33070 1.38606 Alpha virt. eigenvalues -- 1.41092 1.43484 1.53765 1.57970 1.60497 Alpha virt. eigenvalues -- 1.67717 1.72225 1.74684 1.75762 1.77333 Alpha virt. eigenvalues -- 1.81510 1.85103 1.90327 1.91795 1.95958 Alpha virt. eigenvalues -- 2.01254 2.08347 2.08812 2.10233 2.11925 Alpha virt. eigenvalues -- 2.15316 2.16082 2.20778 2.22593 2.25139 Alpha virt. eigenvalues -- 2.29371 2.35760 2.38946 2.47549 2.48010 Alpha virt. eigenvalues -- 2.50035 2.54866 2.63486 2.67703 2.88491 Alpha virt. eigenvalues -- 2.92994 3.01143 3.53849 3.77549 3.92404 Alpha virt. eigenvalues -- 3.99513 4.07675 4.14048 4.23565 4.40825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201984 0.322380 -0.038531 0.002992 0.000608 -0.000719 2 C 0.322380 5.200798 0.126919 -0.015316 -0.021574 -0.015039 3 N -0.038531 0.126919 6.803233 0.304574 0.301920 0.300426 4 H 0.002992 -0.015316 0.304574 0.305392 -0.013308 -0.014471 5 H 0.000608 -0.021574 0.301920 -0.013308 0.312825 -0.015544 6 H -0.000719 -0.015039 0.300426 -0.014471 -0.015544 0.316259 7 H -0.028567 0.371355 -0.030981 -0.001439 0.003728 -0.002924 8 H -0.041531 0.374811 -0.031270 -0.001425 -0.002641 0.002964 9 C 0.366670 -0.033988 0.001913 -0.000024 -0.000068 -0.000044 10 C -0.079786 0.001142 -0.000047 0.000002 0.000001 0.000001 11 N 0.005451 -0.000127 0.000000 -0.000000 -0.000000 -0.000000 12 C 0.007931 0.000602 -0.000002 -0.000000 0.000000 -0.000000 13 N -0.080889 -0.012607 0.000246 0.000008 0.000044 -0.000008 14 H -0.000275 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H -0.000086 0.000000 -0.000000 0.000000 -0.000000 0.000000 16 H -0.001351 -0.000013 -0.000001 0.000000 -0.000000 0.000000 17 H 0.366979 -0.055958 -0.001880 0.000028 0.006461 -0.000331 18 H 0.362186 -0.032191 -0.001798 -0.000096 -0.000417 0.002909 7 8 9 10 11 12 1 C -0.028567 -0.041531 0.366670 -0.079786 0.005451 0.007931 2 C 0.371355 0.374811 -0.033988 0.001142 -0.000127 0.000602 3 N -0.030981 -0.031270 0.001913 -0.000047 0.000000 -0.000002 4 H -0.001439 -0.001425 -0.000024 0.000002 -0.000000 -0.000000 5 H 0.003728 -0.002641 -0.000068 0.000001 -0.000000 0.000000 6 H -0.002924 0.002964 -0.000044 0.000001 -0.000000 -0.000000 7 H 0.479043 -0.022542 0.002468 0.000767 -0.000023 -0.000095 8 H -0.022542 0.439898 -0.003492 0.001189 0.000068 -0.000379 9 C 0.002468 -0.003492 4.645250 0.561512 -0.052212 -0.083413 10 C 0.000767 0.001189 0.561512 5.007648 0.345345 -0.112816 11 N -0.000023 0.000068 -0.052212 0.345345 6.729657 0.378848 12 C -0.000095 -0.000379 -0.083413 -0.112816 0.378848 4.684355 13 N 0.000752 0.022348 0.430108 -0.073466 -0.071147 0.525230 14 H -0.000001 -0.000012 0.004561 0.005266 -0.052363 0.381265 15 H -0.000000 -0.000002 0.006295 -0.025768 0.307104 -0.020942 16 H -0.000018 -0.000013 -0.029663 0.364791 -0.041080 0.004428 17 H 0.004617 -0.002617 -0.026930 -0.001264 0.000013 0.000316 18 H -0.005052 0.003898 -0.020112 0.000562 -0.000007 -0.000154 13 14 15 16 17 18 1 C -0.080889 -0.000275 -0.000086 -0.001351 0.366979 0.362186 2 C -0.012607 0.000000 0.000000 -0.000013 -0.055958 -0.032191 3 N 0.000246 -0.000000 -0.000000 -0.000001 -0.001880 -0.001798 4 H 0.000008 0.000000 0.000000 0.000000 0.000028 -0.000096 5 H 0.000044 -0.000000 -0.000000 -0.000000 0.006461 -0.000417 6 H -0.000008 0.000000 0.000000 0.000000 -0.000331 0.002909 7 H 0.000752 -0.000001 -0.000000 -0.000018 0.004617 -0.005052 8 H 0.022348 -0.000012 -0.000002 -0.000013 -0.002617 0.003898 9 C 0.430108 0.004561 0.006295 -0.029663 -0.026930 -0.020112 10 C -0.073466 0.005266 -0.025768 0.364791 -0.001264 0.000562 11 N -0.071147 -0.052363 0.307104 -0.041080 0.000013 -0.000007 12 C 0.525230 0.381265 -0.020942 0.004428 0.000316 -0.000154 13 N 6.771761 -0.036350 0.005090 0.004490 0.000087 0.002743 14 H -0.036350 0.504996 0.000104 -0.000075 -0.000001 0.000004 15 H 0.005090 0.000104 0.365270 -0.000916 0.000002 -0.000005 16 H 0.004490 -0.000075 -0.000916 0.513467 -0.000075 0.001852 17 H 0.000087 -0.000001 0.000002 -0.000075 0.562942 -0.032511 18 H 0.002743 0.000004 -0.000005 0.001852 -0.032511 0.538042 Mulliken charges: 1 1 C -0.365447 2 C -0.211193 3 N -0.734721 4 H 0.433083 5 H 0.427965 6 H 0.426521 7 H 0.228912 8 H 0.260749 9 C 0.231169 10 C 0.004922 11 N -0.549528 12 C 0.234825 13 N -0.488441 14 H 0.192881 15 H 0.363855 16 H 0.184178 17 H 0.180121 18 H 0.180148 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005179 2 C 0.278468 3 N 0.552849 9 C 0.231169 10 C 0.189100 11 N -0.185672 12 C 0.427706 13 N -0.488441 Electronic spatial extent (au): = 1195.4546 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1160 Y= 1.3003 Z= -0.9386 Tot= 9.2560 Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.2674 YY= -41.3231 ZZ= -45.3993 XY= 2.8513 XZ= -1.6220 YZ= 0.0760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.7524 YY= -18.8381 ZZ= -22.9143 XY= 2.8513 XZ= -1.6220 YZ= 0.0760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -118.2363 YYY= 4.8158 ZZZ= -0.1083 XYY= -2.9880 XXY= -8.2002 XXZ= -8.9366 XZZ= -15.7599 YZZ= -1.0054 YYZ= -3.0522 XYZ= -1.7753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1707 YYYY= -202.8689 ZZZZ= -76.2818 XXXY= 41.1845 XXXZ= -14.5918 YYYX= 2.8720 YYYZ= -1.6271 ZZZX= -3.7966 ZZZY= 0.0382 XXYY= -170.7309 XXZZ= -186.7973 YYZZ= -54.1035 XXYZ= -4.3100 YYXZ= 0.0965 ZZXY= 4.9790 N-N= 3.708205877707D+02 E-N=-1.568653729280D+03 KE= 3.570751349189D+02 B after Tr= -0.040832 -0.054501 -0.031524 Rot= 0.999799 -0.015120 0.002673 -0.012858 Ang= -2.30 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 N,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 N,9,B12,10,A11,11,D10,0 H,12,B13,11,A12,10,D11,0 H,11,B14,10,A13,9,D12,0 H,10,B15,11,A14,12,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.52795958 B2=1.53207431 B3=1.02716815 B4=1.02759641 B5=1.02723166 B6=1.09187006 B7=1.09158156 B8=1.50232143 B9=1.37364328 B10=1.37661938 B11=1.36359236 B12=1.3794752 B13=1.08125689 B14=1.0112955 B15=1.07965283 B16=1.10154827 B17=1.09607076 A1=111.11332071 A2=111.80949362 A3=110.68535025 A4=111.59563384 A5=112.75007184 A6=110.22916725 A7=108.30153783 A8=129.98826279 A9=104.84355527 A10=107.72008111 A11=110.68681 A12=122.64398135 A13=125.96076531 A14=122.29764223 A15=109.16268389 A16=111.24610592 D1=-178.5392905 D2=-58.56579125 D3=60.80283054 D4=119.21531562 D5=-118.07615723 D6=167.30508348 D7=133.57172709 D8=178.62852173 D9=0.32378396 D10=-0.38716849 D11=179.74505222 D12=-179.34174673 D13=179.66496921 D14=47.7980253 D15=-70.66058389 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C5H10N3(1+)\BESSELMAN\31-Aug -2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10N3(+1) pro tonated histamine 1\\1,1\C,-0.0026130119,0.3151932371,-0.0195149077\C, -0.0640641776,0.0774033649,1.4885766716\N,1.3195615747,-0.2655301078,2 .0500284617\H,1.2863805949,-0.4512041003,3.0597306952\H,1.6997144959,- 1.1031987151,1.5920443608\H,1.9900535317,0.4971479704,1.8952138545\H,- 0.4100688033,0.9537000684,2.0404508518\H,-0.7121802888,-0.7724248978,1 .7105850719\C,-1.4073844602,0.3344109092,-0.5516967729\C,-2.0118670255 ,1.2142086199,-1.4162502328\N,-3.2904924669,0.7296644904,-1.5756707089 \C,-3.4066433335,-0.3941614516,-0.8121863617\N,-2.2851212082,-0.661862 1589,-0.1775711364\H,-4.3205494985,-0.9692635005,-0.7560649087\H,-4.01 03485447,1.1341380428,-2.1595602218\H,-1.6636506926,2.1012462856,-1.92 37537259\H,0.5640238485,-0.5029177804,-0.4917707846\H,0.5154798259,1.2 52431023,-0.253044901\\Version=ES64L-G16RevC.01\State=1-A\HF=-360.5682 653\RMSD=7.315e-09\RMSF=4.442e-05\Dipole=2.9516965,0.2633854,2.1164561 \Quadrupole=13.3309493,-14.5010695,1.1701201,-4.649151,22.027077,-5.42 74637\PG=C01 [X(C5H10N3)]\\@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 23 minutes 7.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 57.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:48:56 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" ---------------------------------- C5H10N3(+1) protonated histamine 1 ---------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0026130119,0.3151932371,-0.0195149077 C,0,-0.0640641776,0.0774033649,1.4885766716 N,0,1.3195615747,-0.2655301078,2.0500284617 H,0,1.2863805949,-0.4512041003,3.0597306952 H,0,1.6997144959,-1.1031987151,1.5920443608 H,0,1.9900535317,0.4971479704,1.8952138545 H,0,-0.4100688033,0.9537000684,2.0404508518 H,0,-0.7121802888,-0.7724248978,1.7105850719 C,0,-1.4073844602,0.3344109092,-0.5516967729 C,0,-2.0118670255,1.2142086199,-1.4162502328 N,0,-3.2904924669,0.7296644904,-1.5756707089 C,0,-3.4066433335,-0.3941614516,-0.8121863617 N,0,-2.2851212082,-0.6618621589,-0.1775711364 H,0,-4.3205494985,-0.9692635005,-0.7560649087 H,0,-4.0103485447,1.1341380428,-2.1595602218 H,0,-1.6636506926,2.1012462856,-1.9237537259 H,0,0.5640238485,-0.5029177804,-0.4917707846 H,0,0.5154798259,1.252431023,-0.253044901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.528 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5023 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.1015 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5321 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0919 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0272 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0276 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0272 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3736 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3795 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3766 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0797 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3636 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0113 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3161 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0813 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 108.3015 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.1627 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.2461 calculate D2E/DX2 analytically ! ! A4 A(9,1,17) 109.7934 calculate D2E/DX2 analytically ! ! A5 A(9,1,18) 110.8288 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.4922 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1133 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 112.7501 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 110.2292 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 106.2963 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 106.7033 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 109.5039 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.8095 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.6854 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.5956 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6201 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.6645 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.2532 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 129.9883 calculate D2E/DX2 analytically ! ! A20 A(1,9,13) 119.318 calculate D2E/DX2 analytically ! ! A21 A(10,9,13) 110.6868 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 104.8436 calculate D2E/DX2 analytically ! ! A23 A(9,10,16) 132.8546 calculate D2E/DX2 analytically ! ! A24 A(11,10,16) 122.2976 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 107.7201 calculate D2E/DX2 analytically ! ! A26 A(10,11,15) 125.9608 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 126.3182 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 111.4092 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 122.644 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 125.9467 calculate D2E/DX2 analytically ! ! A31 A(9,13,12) 105.339 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 167.3051 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -73.4796 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 49.2289 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 47.798 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,7) 167.0133 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,8) -70.2781 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -70.6606 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,7) 48.5547 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,8) 171.2633 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 133.5717 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,13) -47.4844 calculate D2E/DX2 analytically ! ! D12 D(17,1,9,10) -107.3186 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,13) 71.6253 calculate D2E/DX2 analytically ! ! D14 D(18,1,9,10) 11.2821 calculate D2E/DX2 analytically ! ! D15 D(18,1,9,13) -169.774 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -178.5393 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) -58.5658 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 60.8028 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) 58.4512 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,5) 178.4247 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,6) -62.2067 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -58.3501 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,5) 61.6234 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,6) -179.008 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,11) 178.6285 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,16) -0.6118 calculate D2E/DX2 analytically ! ! D27 D(13,9,10,11) -0.3872 calculate D2E/DX2 analytically ! ! D28 D(13,9,10,16) -179.6275 calculate D2E/DX2 analytically ! ! D29 D(1,9,13,12) -178.8366 calculate D2E/DX2 analytically ! ! D30 D(10,9,13,12) 0.2984 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.3238 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,15) -179.3417 calculate D2E/DX2 analytically ! ! D33 D(16,10,11,12) 179.665 calculate D2E/DX2 analytically ! ! D34 D(16,10,11,15) -0.0006 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) -0.1549 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,14) 179.7451 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,13) 179.5091 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,14) -0.5909 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,9) -0.0843 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,9) -179.9803 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002613 0.315193 -0.019515 2 6 0 -0.064064 0.077403 1.488577 3 7 0 1.319562 -0.265530 2.050028 4 1 0 1.286381 -0.451204 3.059731 5 1 0 1.699714 -1.103199 1.592044 6 1 0 1.990054 0.497148 1.895214 7 1 0 -0.410069 0.953700 2.040451 8 1 0 -0.712180 -0.772425 1.710585 9 6 0 -1.407384 0.334411 -0.551697 10 6 0 -2.011867 1.214209 -1.416250 11 7 0 -3.290492 0.729664 -1.575671 12 6 0 -3.406643 -0.394161 -0.812186 13 7 0 -2.285121 -0.661862 -0.177571 14 1 0 -4.320549 -0.969264 -0.756065 15 1 0 -4.010349 1.134138 -2.159560 16 1 0 -1.663651 2.101246 -1.923754 17 1 0 0.564024 -0.502918 -0.491771 18 1 0 0.515480 1.252431 -0.253045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527960 0.000000 3 N 2.523568 1.532074 0.000000 4 H 3.425000 2.138142 1.027168 0.000000 5 H 2.739868 2.124957 1.027596 1.658326 0.000000 6 H 2.769479 2.135635 1.027232 1.658501 1.654484 7 H 2.194805 1.091870 2.116184 2.427062 2.980451 8 H 2.163249 1.091582 2.121353 2.432616 2.437355 9 C 1.502321 2.456273 3.816430 4.573398 4.039358 10 C 2.606952 3.677537 5.030222 5.804002 5.309995 11 N 3.661087 4.497210 5.948841 6.620360 6.188374 12 C 3.566362 4.085183 5.526828 6.084363 5.688405 13 N 2.487863 2.873266 4.255939 4.824948 4.382378 14 H 4.564746 4.924591 6.338790 6.801937 6.463369 15 H 4.616536 5.477112 6.934526 7.603266 7.189230 16 H 3.094375 4.277688 5.503829 6.328729 5.825936 17 H 1.101548 2.157091 2.662317 3.624588 2.447941 18 H 1.096071 2.179405 2.873134 3.804096 3.218036 6 7 8 9 10 6 H 0.000000 7 H 2.447472 0.000000 8 H 2.991316 1.783141 0.000000 9 C 4.190041 2.845591 2.612721 0.000000 10 C 5.243600 3.818691 3.925939 1.373643 0.000000 11 N 6.323391 4.628538 4.438856 2.179643 1.376619 12 C 6.103178 4.351290 3.710470 2.143760 2.212950 13 N 4.890487 3.323475 2.459980 1.379475 2.264649 14 H 7.000239 5.177852 4.375321 3.198103 3.245522 15 H 7.269923 5.534859 5.430554 3.162311 2.133741 16 H 5.523332 4.313148 4.729873 2.251648 1.079653 17 H 2.954892 3.079406 2.559629 2.142700 3.230851 18 H 2.712902 2.491185 3.076204 2.151595 2.782443 11 12 13 14 15 11 N 0.000000 12 C 1.363592 0.000000 13 N 2.214001 1.316135 0.000000 14 H 2.149216 1.081257 2.138251 0.000000 15 H 1.011296 2.124988 3.182814 2.547611 0.000000 16 H 2.156157 3.240473 3.327183 4.225002 2.549097 17 H 4.189438 3.985059 2.870821 4.913897 5.136765 18 H 4.063010 4.290333 3.393167 5.345665 4.912425 16 17 18 16 H 0.000000 17 H 3.714132 0.000000 18 H 2.874085 1.772173 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977016 0.689808 0.382876 2 6 0 -1.850702 -0.262015 -0.432824 3 7 0 -3.322087 -0.150528 -0.020699 4 1 0 -3.916041 -0.803520 -0.545956 5 1 0 -3.436125 -0.361294 0.978565 6 1 0 -3.687431 0.796917 -0.175866 7 1 0 -1.815946 -0.053691 -1.504072 8 1 0 -1.551981 -1.296382 -0.252820 9 6 0 0.461269 0.316489 0.161655 10 6 0 1.546447 1.110821 -0.118204 11 7 0 2.611496 0.241346 -0.187229 12 6 0 2.136184 -1.016131 0.041277 13 7 0 0.837570 -1.007372 0.255140 14 1 0 2.773110 -1.889878 0.038371 15 1 0 3.573601 0.494074 -0.369438 16 1 0 1.660539 2.175127 -0.259217 17 1 0 -1.229159 0.586988 1.450238 18 1 0 -1.156504 1.733704 0.101031 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5414858 1.0469369 0.9425031 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.8205877707 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514265/Gau-11932.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -360.568265325 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 140 NOA= 30 NOB= 30 NVA= 110 NVB= 110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=60310235. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.79D-15 1.75D-09 XBig12= 7.15D+01 3.84D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.79D-15 1.75D-09 XBig12= 1.48D+01 7.45D-01. 54 vectors produced by pass 2 Test12= 5.79D-15 1.75D-09 XBig12= 7.88D-02 4.80D-02. 54 vectors produced by pass 3 Test12= 5.79D-15 1.75D-09 XBig12= 1.35D-04 1.50D-03. 54 vectors produced by pass 4 Test12= 5.79D-15 1.75D-09 XBig12= 1.23D-07 5.78D-05. 29 vectors produced by pass 5 Test12= 5.79D-15 1.75D-09 XBig12= 8.60D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 5.79D-15 1.75D-09 XBig12= 6.20D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 302 with 57 vectors. Isotropic polarizability for W= 0.000000 66.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.65365 -14.50880 -14.43175 -10.41758 -10.35599 Alpha occ. eigenvalues -- -10.35542 -10.33578 -10.33160 -1.19198 -1.13148 Alpha occ. eigenvalues -- -0.99522 -0.94625 -0.86834 -0.81554 -0.77810 Alpha occ. eigenvalues -- -0.77088 -0.73255 -0.69244 -0.67243 -0.66508 Alpha occ. eigenvalues -- -0.62393 -0.56836 -0.55722 -0.55347 -0.53868 Alpha occ. eigenvalues -- -0.52955 -0.51486 -0.39764 -0.39315 -0.34646 Alpha virt. eigenvalues -- -0.15766 -0.09566 -0.08988 -0.08678 -0.06934 Alpha virt. eigenvalues -- -0.04218 -0.02633 -0.02016 -0.00327 0.00707 Alpha virt. eigenvalues -- 0.03098 0.03534 0.05164 0.06880 0.10071 Alpha virt. eigenvalues -- 0.11891 0.14102 0.20290 0.26127 0.30787 Alpha virt. eigenvalues -- 0.35661 0.35961 0.36633 0.38298 0.41506 Alpha virt. eigenvalues -- 0.43607 0.45386 0.45963 0.48964 0.49707 Alpha virt. eigenvalues -- 0.49894 0.52312 0.53701 0.56033 0.57749 Alpha virt. eigenvalues -- 0.62412 0.62825 0.63350 0.64855 0.65214 Alpha virt. eigenvalues -- 0.69482 0.69848 0.70739 0.71252 0.74148 Alpha virt. eigenvalues -- 0.74513 0.75496 0.77086 0.79682 0.79954 Alpha virt. eigenvalues -- 0.83704 0.88099 0.90277 0.98572 1.04333 Alpha virt. eigenvalues -- 1.09976 1.14119 1.16312 1.20350 1.24240 Alpha virt. eigenvalues -- 1.25246 1.30552 1.30752 1.33070 1.38606 Alpha virt. eigenvalues -- 1.41092 1.43484 1.53765 1.57970 1.60497 Alpha virt. eigenvalues -- 1.67717 1.72225 1.74684 1.75762 1.77333 Alpha virt. eigenvalues -- 1.81510 1.85103 1.90327 1.91795 1.95958 Alpha virt. eigenvalues -- 2.01254 2.08347 2.08812 2.10233 2.11925 Alpha virt. eigenvalues -- 2.15316 2.16082 2.20778 2.22593 2.25139 Alpha virt. eigenvalues -- 2.29371 2.35760 2.38946 2.47549 2.48010 Alpha virt. eigenvalues -- 2.50035 2.54866 2.63486 2.67703 2.88491 Alpha virt. eigenvalues -- 2.92994 3.01143 3.53849 3.77549 3.92404 Alpha virt. eigenvalues -- 3.99513 4.07675 4.14048 4.23565 4.40825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201984 0.322380 -0.038531 0.002992 0.000608 -0.000719 2 C 0.322380 5.200798 0.126919 -0.015316 -0.021574 -0.015039 3 N -0.038531 0.126919 6.803233 0.304574 0.301920 0.300426 4 H 0.002992 -0.015316 0.304574 0.305392 -0.013308 -0.014471 5 H 0.000608 -0.021574 0.301920 -0.013308 0.312825 -0.015544 6 H -0.000719 -0.015039 0.300426 -0.014471 -0.015544 0.316259 7 H -0.028567 0.371355 -0.030981 -0.001439 0.003728 -0.002924 8 H -0.041531 0.374811 -0.031270 -0.001425 -0.002641 0.002964 9 C 0.366670 -0.033988 0.001913 -0.000024 -0.000068 -0.000044 10 C -0.079786 0.001142 -0.000047 0.000002 0.000001 0.000001 11 N 0.005451 -0.000127 0.000000 -0.000000 -0.000000 -0.000000 12 C 0.007931 0.000602 -0.000002 -0.000000 0.000000 -0.000000 13 N -0.080889 -0.012607 0.000246 0.000008 0.000044 -0.000008 14 H -0.000275 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H -0.000086 0.000000 -0.000000 0.000000 -0.000000 0.000000 16 H -0.001351 -0.000013 -0.000001 0.000000 -0.000000 0.000000 17 H 0.366979 -0.055958 -0.001880 0.000028 0.006461 -0.000331 18 H 0.362186 -0.032191 -0.001798 -0.000096 -0.000417 0.002909 7 8 9 10 11 12 1 C -0.028567 -0.041531 0.366670 -0.079786 0.005451 0.007931 2 C 0.371355 0.374811 -0.033988 0.001142 -0.000127 0.000602 3 N -0.030981 -0.031270 0.001913 -0.000047 0.000000 -0.000002 4 H -0.001439 -0.001425 -0.000024 0.000002 -0.000000 -0.000000 5 H 0.003728 -0.002641 -0.000068 0.000001 -0.000000 0.000000 6 H -0.002924 0.002964 -0.000044 0.000001 -0.000000 -0.000000 7 H 0.479043 -0.022542 0.002468 0.000767 -0.000023 -0.000095 8 H -0.022542 0.439898 -0.003492 0.001189 0.000068 -0.000379 9 C 0.002468 -0.003492 4.645250 0.561512 -0.052212 -0.083413 10 C 0.000767 0.001189 0.561512 5.007647 0.345345 -0.112816 11 N -0.000023 0.000068 -0.052212 0.345345 6.729657 0.378848 12 C -0.000095 -0.000379 -0.083413 -0.112816 0.378848 4.684355 13 N 0.000752 0.022348 0.430108 -0.073466 -0.071147 0.525230 14 H -0.000001 -0.000012 0.004561 0.005266 -0.052363 0.381265 15 H -0.000000 -0.000002 0.006295 -0.025768 0.307104 -0.020942 16 H -0.000018 -0.000013 -0.029663 0.364791 -0.041080 0.004428 17 H 0.004617 -0.002617 -0.026930 -0.001264 0.000013 0.000316 18 H -0.005052 0.003898 -0.020112 0.000562 -0.000007 -0.000154 13 14 15 16 17 18 1 C -0.080889 -0.000275 -0.000086 -0.001351 0.366979 0.362186 2 C -0.012607 0.000000 0.000000 -0.000013 -0.055958 -0.032191 3 N 0.000246 -0.000000 -0.000000 -0.000001 -0.001880 -0.001798 4 H 0.000008 0.000000 0.000000 0.000000 0.000028 -0.000096 5 H 0.000044 -0.000000 -0.000000 -0.000000 0.006461 -0.000417 6 H -0.000008 0.000000 0.000000 0.000000 -0.000331 0.002909 7 H 0.000752 -0.000001 -0.000000 -0.000018 0.004617 -0.005052 8 H 0.022348 -0.000012 -0.000002 -0.000013 -0.002617 0.003898 9 C 0.430108 0.004561 0.006295 -0.029663 -0.026930 -0.020112 10 C -0.073466 0.005266 -0.025768 0.364791 -0.001264 0.000562 11 N -0.071147 -0.052363 0.307104 -0.041080 0.000013 -0.000007 12 C 0.525230 0.381265 -0.020942 0.004428 0.000316 -0.000154 13 N 6.771761 -0.036350 0.005090 0.004490 0.000087 0.002743 14 H -0.036350 0.504996 0.000104 -0.000075 -0.000001 0.000004 15 H 0.005090 0.000104 0.365270 -0.000916 0.000002 -0.000005 16 H 0.004490 -0.000075 -0.000916 0.513467 -0.000075 0.001852 17 H 0.000087 -0.000001 0.000002 -0.000075 0.562942 -0.032511 18 H 0.002743 0.000004 -0.000005 0.001852 -0.032511 0.538042 Mulliken charges: 1 1 C -0.365447 2 C -0.211192 3 N -0.734721 4 H 0.433084 5 H 0.427965 6 H 0.426521 7 H 0.228912 8 H 0.260749 9 C 0.231169 10 C 0.004923 11 N -0.549528 12 C 0.234825 13 N -0.488441 14 H 0.192881 15 H 0.363855 16 H 0.184177 17 H 0.180121 18 H 0.180148 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005179 2 C 0.278468 3 N 0.552849 9 C 0.231169 10 C 0.189100 11 N -0.185673 12 C 0.427706 13 N -0.488441 APT charges: 1 1 C 0.145406 2 C 0.370031 3 N -0.341487 4 H 0.248385 5 H 0.259660 6 H 0.250270 7 H 0.022109 8 H 0.081278 9 C 0.090885 10 C 0.066840 11 N -0.354828 12 C 0.244043 13 N -0.464237 14 H 0.080952 15 H 0.272234 16 H 0.092785 17 H -0.055014 18 H -0.009313 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081079 2 C 0.473417 3 N 0.416829 9 C 0.090885 10 C 0.159625 11 N -0.082594 12 C 0.324995 13 N -0.464237 Electronic spatial extent (au): = 1195.4546 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1160 Y= 1.3003 Z= -0.9386 Tot= 9.2560 Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.2674 YY= -41.3231 ZZ= -45.3993 XY= 2.8513 XZ= -1.6220 YZ= 0.0760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.7524 YY= -18.8381 ZZ= -22.9143 XY= 2.8513 XZ= -1.6220 YZ= 0.0760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -118.2364 YYY= 4.8158 ZZZ= -0.1083 XYY= -2.9880 XXY= -8.2002 XXZ= -8.9366 XZZ= -15.7599 YZZ= -1.0054 YYZ= -3.0522 XYZ= -1.7753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1709 YYYY= -202.8689 ZZZZ= -76.2818 XXXY= 41.1845 XXXZ= -14.5917 YYYX= 2.8720 YYYZ= -1.6271 ZZZX= -3.7966 ZZZY= 0.0382 XXYY= -170.7309 XXZZ= -186.7973 YYZZ= -54.1035 XXYZ= -4.3100 YYXZ= 0.0965 ZZXY= 4.9790 N-N= 3.708205877707D+02 E-N=-1.568653726509D+03 KE= 3.570751344408D+02 Exact polarizability: 90.111 -1.069 66.227 -4.348 -2.009 41.952 Approx polarizability: 120.461 1.905 107.175 -9.011 -5.913 62.768 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1716 -3.9443 0.0008 0.0010 0.0013 7.2262 Low frequencies --- 67.4322 83.8393 137.0946 Diagonal vibrational polarizability: 26.9664751 45.9929810 125.0975645 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 67.4287 83.8387 137.0945 Red. masses -- 3.3117 2.0289 3.3710 Frc consts -- 0.0089 0.0084 0.0373 IR Inten -- 19.0266 7.7067 19.0183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.19 0.00 0.05 -0.02 0.00 -0.14 -0.09 2 6 0.02 0.06 -0.02 -0.00 0.15 -0.14 -0.14 -0.00 -0.09 3 7 -0.01 0.07 -0.14 0.04 -0.13 0.08 -0.08 0.14 0.11 4 1 -0.00 0.19 -0.31 0.05 -0.05 -0.03 -0.25 0.33 0.08 5 1 -0.12 -0.09 -0.19 0.20 -0.44 0.04 0.02 -0.01 0.09 6 1 0.05 0.12 -0.02 -0.09 -0.13 0.41 0.05 0.23 0.32 7 1 0.13 0.23 0.01 -0.17 0.41 -0.10 -0.25 0.10 -0.08 8 1 -0.05 0.02 -0.16 0.14 0.14 -0.42 -0.24 -0.05 -0.22 9 6 -0.00 -0.05 0.11 -0.00 0.03 -0.01 -0.00 -0.11 -0.13 10 6 -0.08 -0.02 -0.11 0.02 -0.01 -0.04 -0.05 -0.02 -0.05 11 7 -0.04 0.02 -0.17 -0.00 -0.04 0.00 0.04 0.09 0.10 12 6 0.05 0.02 0.02 -0.03 -0.02 0.06 0.14 0.05 0.10 13 7 0.08 -0.02 0.19 -0.03 0.02 0.05 0.11 -0.07 -0.04 14 1 0.09 0.06 0.03 -0.05 -0.04 0.11 0.23 0.11 0.20 15 1 -0.08 0.06 -0.31 0.00 -0.07 -0.01 0.04 0.17 0.18 16 1 -0.15 -0.03 -0.23 0.04 -0.02 -0.09 -0.14 -0.01 -0.06 17 1 0.00 -0.34 0.17 -0.01 -0.07 -0.04 0.05 -0.22 -0.08 18 1 -0.00 -0.05 0.41 0.03 0.08 0.10 0.02 -0.11 0.02 4 5 6 A A A Frequencies -- 227.3047 295.5130 340.1966 Red. masses -- 1.1057 3.1425 3.0004 Frc consts -- 0.0337 0.1617 0.2046 IR Inten -- 0.1571 6.3805 18.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.03 0.00 -0.17 -0.02 -0.14 0.05 2 6 -0.02 0.06 -0.05 0.03 -0.06 -0.14 0.12 -0.11 -0.06 3 7 -0.01 -0.00 0.01 0.12 0.07 0.07 0.21 0.08 0.04 4 1 0.08 -0.41 0.41 -0.07 0.13 0.20 0.01 0.15 0.19 5 1 0.13 0.50 0.13 0.30 0.11 0.10 0.32 0.20 0.08 6 1 -0.22 -0.16 -0.46 0.20 0.11 0.13 0.37 0.14 0.02 7 1 -0.06 0.14 -0.04 -0.06 -0.10 -0.16 0.15 -0.05 -0.05 8 1 0.00 0.05 -0.13 0.02 -0.06 -0.11 0.09 -0.13 -0.09 9 6 -0.00 -0.02 0.00 -0.01 -0.05 0.20 -0.05 0.07 -0.08 10 6 -0.01 -0.01 0.00 -0.07 -0.00 0.14 -0.03 0.04 -0.06 11 7 -0.00 0.01 0.00 -0.07 0.03 -0.09 -0.06 -0.01 0.05 12 6 0.02 -0.00 0.00 -0.00 0.01 -0.08 -0.11 0.01 0.05 13 7 0.02 -0.02 0.01 0.03 -0.04 0.12 -0.12 0.06 -0.05 14 1 0.03 0.01 0.00 0.02 0.03 -0.23 -0.14 -0.01 0.12 15 1 -0.00 0.02 -0.00 -0.10 0.07 -0.19 -0.04 -0.06 0.09 16 1 -0.03 -0.01 0.00 -0.14 0.01 0.15 0.01 0.03 -0.07 17 1 0.00 -0.11 0.01 -0.30 0.25 -0.20 0.07 -0.44 0.05 18 1 0.03 0.01 0.12 0.09 -0.04 -0.41 -0.23 -0.10 0.31 7 8 9 A A A Frequencies -- 387.3339 575.0972 657.6416 Red. masses -- 3.8908 1.7258 1.8731 Frc consts -- 0.3439 0.3363 0.4773 IR Inten -- 9.1578 112.5490 10.0181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 -0.03 0.00 0.00 -0.00 -0.05 0.01 0.03 2 6 -0.13 -0.12 -0.10 0.00 0.01 0.01 -0.00 -0.02 -0.02 3 7 -0.14 0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 4 1 -0.24 0.03 0.09 0.01 -0.00 -0.01 -0.05 0.02 0.03 5 1 -0.08 0.06 0.04 -0.00 -0.01 -0.00 0.03 0.02 0.01 6 1 -0.07 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 7 1 -0.22 -0.08 -0.09 0.01 -0.00 0.01 0.00 0.02 -0.01 8 1 -0.21 -0.15 -0.15 0.01 0.01 0.01 -0.00 -0.02 -0.04 9 6 0.09 0.17 0.07 -0.00 -0.00 -0.02 0.01 0.03 0.17 10 6 0.22 0.07 0.07 0.01 0.01 0.08 -0.01 -0.03 -0.16 11 7 0.11 -0.08 -0.07 -0.04 -0.02 -0.20 0.04 0.00 0.08 12 6 -0.02 -0.02 -0.04 0.01 0.01 0.09 0.00 -0.01 -0.09 13 7 0.01 0.17 0.09 -0.01 -0.01 -0.03 0.01 0.01 -0.02 14 1 -0.15 -0.11 -0.09 0.05 0.03 0.29 -0.03 -0.04 -0.24 15 1 0.13 -0.18 -0.10 0.14 0.11 0.88 0.14 0.09 0.76 16 1 0.39 0.05 0.06 0.03 0.02 0.21 -0.03 -0.06 -0.44 17 1 -0.06 -0.36 -0.05 0.02 -0.01 0.00 -0.18 0.09 0.01 18 1 -0.28 -0.13 0.15 0.00 0.01 0.01 -0.03 -0.01 -0.05 10 11 12 A A A Frequencies -- 688.0448 742.1238 761.3860 Red. masses -- 3.0669 2.8023 1.4814 Frc consts -- 0.8554 0.9093 0.5060 IR Inten -- 1.3948 5.7073 6.6292 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.06 0.25 -0.11 -0.05 0.06 -0.04 0.01 2 6 0.01 0.02 0.02 0.04 -0.02 0.00 0.02 -0.02 -0.00 3 7 -0.01 -0.00 0.00 -0.08 -0.00 0.02 -0.03 -0.00 0.01 4 1 0.07 -0.03 -0.06 0.03 -0.04 -0.06 -0.03 0.01 -0.01 5 1 -0.07 -0.04 -0.01 -0.19 -0.02 0.00 -0.07 0.03 0.01 6 1 -0.07 -0.03 -0.01 -0.13 -0.03 -0.04 0.01 0.00 -0.04 7 1 -0.02 -0.04 0.01 -0.07 0.11 0.02 -0.03 0.16 0.03 8 1 -0.02 0.02 0.05 -0.10 -0.09 -0.17 -0.03 -0.07 -0.18 9 6 0.01 -0.04 -0.19 0.12 -0.01 0.11 0.03 0.00 0.06 10 6 -0.02 0.04 0.01 0.00 0.10 0.05 -0.02 0.01 -0.15 11 7 -0.04 0.03 0.06 -0.08 0.03 -0.00 -0.02 0.01 0.01 12 6 -0.08 -0.01 -0.18 -0.10 0.03 0.03 -0.01 0.02 0.07 13 7 -0.00 0.01 0.26 -0.10 -0.02 -0.07 -0.03 0.00 -0.02 14 1 -0.11 -0.03 -0.51 -0.04 0.08 0.22 -0.06 -0.02 -0.23 15 1 0.04 0.05 0.55 -0.06 -0.08 -0.04 -0.01 -0.03 -0.03 16 1 -0.04 0.07 0.21 -0.18 0.03 -0.63 0.14 0.12 0.85 17 1 0.34 -0.17 -0.03 0.22 0.05 -0.04 -0.00 0.16 0.02 18 1 0.13 -0.00 0.09 0.36 -0.12 -0.15 0.10 -0.08 -0.18 13 14 15 A A A Frequencies -- 792.6642 838.3524 866.4692 Red. masses -- 1.2534 1.3674 2.9545 Frc consts -- 0.4640 0.5663 1.3069 IR Inten -- 9.8238 20.3462 40.7943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 0.01 0.01 0.01 0.01 0.12 0.09 2 6 -0.03 -0.03 0.06 0.02 -0.01 -0.01 0.25 -0.10 -0.12 3 7 0.04 -0.01 -0.01 -0.02 -0.00 0.00 -0.21 -0.02 0.03 4 1 0.03 0.04 -0.05 -0.05 0.01 0.03 -0.64 0.17 0.26 5 1 -0.14 0.10 -0.00 0.01 0.00 0.01 -0.01 0.17 0.09 6 1 0.20 0.03 -0.15 -0.01 0.01 0.02 0.15 0.12 0.06 7 1 -0.08 0.51 0.16 0.02 -0.01 -0.02 0.22 0.10 -0.08 8 1 -0.01 -0.12 -0.47 0.01 -0.01 0.00 0.30 -0.09 -0.16 9 6 -0.03 -0.00 -0.07 0.01 0.00 0.02 -0.02 -0.00 -0.08 10 6 0.02 0.00 0.04 -0.01 -0.00 -0.04 -0.01 -0.01 0.04 11 7 0.01 -0.01 -0.00 0.00 0.00 0.04 -0.01 0.00 -0.01 12 6 -0.00 -0.00 -0.03 -0.03 -0.02 -0.16 0.02 -0.01 0.01 13 7 0.01 0.02 0.03 0.00 0.00 0.03 0.01 -0.02 0.02 14 1 -0.00 -0.01 0.06 0.15 0.11 0.92 0.01 -0.01 -0.14 15 1 0.02 0.00 0.02 -0.00 -0.00 0.00 -0.01 0.03 0.01 16 1 0.02 -0.02 -0.15 0.04 0.03 0.28 -0.04 -0.03 -0.09 17 1 0.00 0.39 0.09 -0.03 0.02 0.00 0.02 0.11 0.09 18 1 -0.07 -0.15 -0.37 0.02 0.00 -0.01 -0.03 0.09 0.02 16 17 18 A A A Frequencies -- 920.0290 948.1158 961.5746 Red. masses -- 1.2015 3.9548 2.7834 Frc consts -- 0.5992 2.0946 1.5163 IR Inten -- 9.1849 4.8176 5.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.08 0.05 0.09 0.07 -0.07 -0.11 -0.08 2 6 -0.01 0.01 -0.02 -0.15 -0.05 -0.02 0.20 0.05 0.03 3 7 -0.01 0.03 -0.05 0.05 -0.06 -0.05 -0.06 0.08 0.08 4 1 -0.05 -0.13 0.19 -0.33 0.12 0.13 0.41 -0.14 -0.18 5 1 0.52 -0.15 -0.03 0.18 0.12 0.00 -0.29 -0.13 0.01 6 1 -0.36 -0.05 0.28 0.38 0.07 -0.03 -0.42 -0.08 -0.00 7 1 0.35 -0.07 -0.02 -0.13 -0.08 -0.03 0.14 0.10 0.03 8 1 -0.30 -0.05 0.11 -0.00 -0.01 -0.03 0.01 -0.01 0.01 9 6 -0.01 -0.01 -0.04 0.02 -0.09 0.01 -0.06 -0.04 0.01 10 6 0.02 0.01 0.01 0.07 -0.08 -0.00 -0.00 -0.13 0.02 11 7 0.01 0.00 -0.00 0.24 0.11 -0.05 0.17 0.04 -0.03 12 6 -0.01 0.01 0.00 -0.14 0.19 0.00 -0.05 0.09 -0.00 13 7 -0.01 0.02 0.01 -0.17 -0.13 0.04 -0.06 0.04 0.01 14 1 -0.03 -0.01 -0.02 -0.18 0.18 0.02 -0.22 -0.02 0.03 15 1 0.02 -0.02 0.01 0.31 -0.12 -0.03 0.17 0.06 -0.04 16 1 0.03 0.01 -0.04 -0.36 -0.03 0.06 -0.27 -0.11 0.06 17 1 -0.04 0.30 0.10 0.12 0.05 0.08 -0.17 -0.12 -0.11 18 1 0.09 -0.13 -0.25 0.15 0.14 0.16 -0.19 -0.15 -0.15 19 20 21 A A A Frequencies -- 992.0114 1096.2612 1112.0004 Red. masses -- 3.2760 1.4478 1.7191 Frc consts -- 1.8995 1.0251 1.2524 IR Inten -- 16.7924 25.9852 8.5279 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.02 -0.02 -0.08 0.06 -0.05 -0.06 0.03 2 6 -0.07 -0.02 -0.02 0.01 0.05 -0.05 0.00 0.06 -0.02 3 7 0.01 -0.04 -0.02 0.00 -0.02 0.03 -0.00 -0.03 0.01 4 1 -0.18 0.06 0.06 0.00 0.06 -0.07 -0.08 0.06 -0.01 5 1 0.06 0.06 0.00 -0.21 0.06 0.03 -0.09 0.06 0.02 6 1 0.18 0.03 -0.02 0.17 0.01 -0.11 0.16 0.02 -0.06 7 1 -0.09 -0.10 -0.04 -0.10 -0.21 -0.10 -0.02 -0.11 -0.05 8 1 0.02 0.01 0.02 0.16 0.14 0.19 0.17 0.14 0.17 9 6 -0.08 -0.02 0.02 -0.04 -0.06 -0.04 0.04 -0.02 -0.03 10 6 -0.11 -0.20 0.04 0.06 -0.02 -0.00 -0.06 0.17 -0.01 11 7 0.03 -0.02 -0.00 -0.04 -0.00 0.01 0.07 -0.03 -0.01 12 6 0.02 -0.04 0.00 -0.01 0.09 -0.01 -0.01 -0.09 0.01 13 7 0.06 0.30 -0.05 -0.01 0.03 0.00 0.03 0.01 -0.00 14 1 -0.34 -0.30 0.10 0.07 0.16 -0.04 -0.24 -0.27 0.06 15 1 -0.07 0.33 -0.03 -0.02 -0.06 0.02 0.17 -0.33 0.02 16 1 -0.32 -0.19 0.08 0.50 -0.08 -0.09 -0.56 0.24 0.05 17 1 0.19 0.03 0.03 -0.40 0.11 -0.01 -0.29 0.09 -0.01 18 1 0.44 0.06 0.07 0.48 -0.03 -0.08 0.23 -0.05 -0.09 22 23 24 A A A Frequencies -- 1132.3783 1151.1092 1254.1532 Red. masses -- 1.9152 1.6580 1.4515 Frc consts -- 1.4469 1.2944 1.3452 IR Inten -- 19.3182 10.4584 9.5711 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.14 -0.02 -0.05 -0.02 -0.01 0.04 -0.03 2 6 -0.02 -0.11 -0.13 0.00 0.05 0.03 0.01 -0.06 0.02 3 7 0.04 0.06 0.06 -0.01 -0.03 -0.01 -0.00 0.02 -0.01 4 1 0.46 -0.10 -0.21 -0.13 0.04 0.04 0.05 -0.04 0.01 5 1 -0.31 -0.13 -0.02 0.04 0.05 0.01 0.05 -0.05 -0.02 6 1 -0.25 -0.08 -0.10 0.12 0.03 0.00 -0.10 -0.01 0.04 7 1 -0.31 -0.27 -0.18 0.07 0.02 0.03 0.01 0.11 0.05 8 1 -0.26 -0.18 -0.11 0.08 0.08 0.08 -0.02 -0.09 -0.12 9 6 -0.01 0.04 -0.05 0.02 0.01 -0.00 -0.07 -0.05 0.02 10 6 -0.00 0.01 0.00 0.06 0.01 -0.01 -0.08 0.08 0.00 11 7 0.02 0.03 -0.01 0.02 0.13 -0.02 0.04 0.00 -0.01 12 6 -0.00 -0.07 0.01 -0.03 -0.14 0.02 -0.00 0.05 -0.01 13 7 -0.00 -0.03 0.01 -0.05 -0.05 0.01 0.06 -0.04 -0.01 14 1 -0.06 -0.12 0.02 -0.26 -0.32 0.08 -0.55 -0.34 0.13 15 1 -0.03 0.21 -0.01 -0.15 0.78 -0.07 0.09 -0.16 0.00 16 1 -0.09 0.02 -0.00 0.23 -0.00 -0.04 0.57 0.01 -0.09 17 1 -0.22 0.15 0.08 -0.09 -0.01 -0.03 0.11 -0.09 -0.02 18 1 0.03 0.06 0.02 0.02 -0.05 -0.04 0.23 0.12 0.14 25 26 27 A A A Frequencies -- 1299.0135 1307.1376 1338.3407 Red. masses -- 2.1650 1.6316 1.9143 Frc consts -- 2.1525 1.6425 2.0202 IR Inten -- 13.7674 0.3882 2.6940 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.02 -0.02 -0.02 -0.03 -0.15 0.01 -0.00 2 6 -0.02 0.09 -0.09 -0.00 -0.07 0.04 -0.02 -0.04 -0.08 3 7 0.00 -0.04 0.04 -0.01 0.04 -0.02 0.00 0.02 0.05 4 1 -0.02 0.08 -0.08 0.05 -0.06 0.04 0.18 -0.01 -0.10 5 1 -0.20 0.08 0.05 0.11 -0.07 -0.03 -0.14 -0.04 0.02 6 1 0.19 -0.00 -0.13 -0.15 0.00 0.08 -0.05 -0.02 -0.08 7 1 0.20 -0.21 -0.15 -0.03 0.17 0.10 0.26 0.00 -0.07 8 1 -0.08 0.13 0.20 0.24 -0.03 -0.09 0.17 0.04 0.06 9 6 -0.12 0.17 0.03 -0.10 0.09 0.00 0.06 -0.15 0.04 10 6 -0.11 -0.00 0.02 -0.03 0.04 0.00 0.05 0.05 -0.02 11 7 0.08 -0.04 -0.01 0.08 -0.02 -0.01 -0.01 0.02 -0.00 12 6 0.02 0.00 -0.00 0.04 -0.08 0.00 0.04 -0.03 -0.00 13 7 0.01 -0.09 0.01 -0.08 -0.01 0.02 -0.07 0.07 0.00 14 1 0.07 0.03 -0.01 0.48 0.21 -0.10 0.07 -0.01 -0.01 15 1 0.07 0.02 -0.02 0.06 0.09 -0.02 -0.02 0.04 -0.01 16 1 0.21 -0.04 -0.03 -0.02 0.04 -0.00 -0.00 0.06 -0.00 17 1 0.61 0.21 0.17 -0.06 -0.07 -0.05 0.78 0.16 0.22 18 1 -0.15 -0.18 -0.24 0.66 0.14 0.15 0.19 0.08 0.03 28 29 30 A A A Frequencies -- 1345.8832 1381.5846 1418.3444 Red. masses -- 1.1210 2.2762 1.5021 Frc consts -- 1.1964 2.5598 1.7803 IR Inten -- 10.7379 10.0060 1.7583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 -0.05 -0.03 -0.02 0.11 0.02 0.01 2 6 -0.00 -0.02 0.00 -0.08 -0.06 -0.03 -0.11 -0.05 -0.04 3 7 -0.01 0.05 -0.04 -0.01 0.02 0.04 -0.00 0.02 0.03 4 1 0.03 -0.07 0.06 0.13 -0.02 -0.06 0.07 -0.00 -0.04 5 1 0.17 -0.07 -0.05 -0.08 -0.05 0.02 -0.09 -0.04 0.01 6 1 -0.19 0.01 0.10 -0.05 -0.01 -0.05 -0.07 -0.01 -0.05 7 1 -0.55 -0.10 -0.02 0.53 0.23 0.04 0.55 0.24 0.04 8 1 0.66 0.17 0.06 0.32 0.06 0.07 0.49 0.15 0.14 9 6 0.01 0.02 0.00 0.03 0.15 -0.02 -0.00 -0.05 -0.00 10 6 -0.00 -0.01 0.00 0.09 -0.09 -0.00 -0.05 0.03 0.01 11 7 -0.01 -0.00 0.00 -0.08 0.02 0.01 0.03 -0.01 -0.00 12 6 -0.01 0.02 -0.00 -0.11 0.05 0.01 0.05 -0.00 -0.01 13 7 0.01 -0.02 -0.00 0.15 -0.09 -0.01 -0.05 0.03 0.01 14 1 -0.09 -0.04 0.02 -0.28 -0.05 0.05 0.05 -0.01 -0.01 15 1 -0.01 0.01 0.00 -0.08 -0.04 0.02 0.03 0.01 -0.00 16 1 0.01 -0.02 0.00 -0.34 -0.05 0.07 0.15 0.00 -0.03 17 1 0.18 0.12 0.09 0.02 0.08 0.01 -0.33 -0.02 -0.09 18 1 -0.16 -0.11 -0.12 0.40 0.10 0.14 -0.39 -0.07 0.00 31 32 33 A A A Frequencies -- 1472.8312 1509.0003 1527.0975 Red. masses -- 2.6031 1.0942 1.0806 Frc consts -- 3.3270 1.4680 1.4847 IR Inten -- 24.7566 0.6649 12.4443 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.01 -0.06 -0.05 0.01 -0.03 -0.02 2 6 -0.00 0.00 -0.00 0.01 0.02 0.02 0.03 -0.04 -0.05 3 7 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.01 -0.01 -0.01 4 1 -0.01 0.01 -0.00 0.07 -0.02 -0.05 -0.00 0.01 -0.01 5 1 -0.00 0.00 -0.00 0.10 -0.02 0.01 0.02 0.01 -0.00 6 1 -0.01 -0.00 0.00 0.07 0.03 -0.05 0.03 -0.00 -0.01 7 1 -0.01 -0.01 -0.01 0.06 -0.26 -0.04 -0.28 0.55 0.07 8 1 0.04 0.02 0.02 0.04 -0.03 -0.28 -0.21 0.03 0.64 9 6 -0.11 -0.02 0.03 0.00 -0.01 -0.00 0.00 0.00 -0.00 10 6 0.05 -0.06 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 11 7 -0.02 0.25 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.07 -0.19 0.03 0.00 -0.00 0.00 0.01 0.00 -0.00 13 7 0.05 0.04 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.23 0.01 -0.04 0.01 0.00 -0.00 -0.01 -0.01 0.00 15 1 0.28 -0.82 0.05 0.01 -0.00 -0.00 0.00 -0.01 0.00 16 1 0.17 -0.08 -0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 17 1 0.08 -0.01 0.01 -0.08 0.63 0.01 -0.01 0.27 0.01 18 1 -0.15 -0.04 -0.02 -0.15 0.11 0.62 -0.06 0.04 0.25 34 35 36 A A A Frequencies -- 1535.7871 1544.1115 1615.0497 Red. masses -- 1.1654 3.4764 5.0475 Frc consts -- 1.6196 4.8836 7.7571 IR Inten -- 168.5053 21.6899 8.3313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 -0.03 -0.00 -0.12 -0.01 0.02 2 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 3 7 -0.10 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 0.44 -0.20 -0.30 -0.04 0.01 0.02 0.00 -0.02 0.03 5 1 0.56 -0.07 0.07 -0.03 0.01 -0.00 -0.03 -0.00 -0.01 6 1 0.49 0.18 -0.19 -0.01 -0.01 0.02 0.00 0.00 0.02 7 1 -0.03 0.03 0.00 0.01 -0.05 -0.00 0.03 -0.00 0.01 8 1 -0.02 0.00 0.04 -0.02 -0.01 -0.05 -0.03 -0.02 -0.03 9 6 -0.00 0.00 -0.00 -0.09 0.08 0.00 0.41 0.14 -0.09 10 6 -0.00 -0.00 0.00 0.13 -0.05 -0.02 -0.30 -0.17 0.07 11 7 -0.00 0.00 0.00 -0.12 0.06 0.01 0.01 0.11 -0.01 12 6 0.01 0.00 -0.00 0.34 0.06 -0.06 0.06 -0.03 -0.01 13 7 -0.00 -0.00 0.00 -0.18 -0.05 0.04 -0.10 0.00 0.02 14 1 -0.01 -0.01 0.00 -0.44 -0.53 0.13 -0.00 -0.10 0.01 15 1 0.00 -0.02 0.00 0.01 -0.42 0.05 0.15 -0.42 0.02 16 1 -0.00 -0.00 -0.00 -0.30 -0.00 0.05 0.48 -0.33 -0.04 17 1 -0.01 -0.12 -0.00 -0.03 -0.00 -0.01 -0.13 0.01 0.00 18 1 0.01 -0.02 -0.12 0.11 -0.01 -0.01 0.26 0.05 -0.00 37 38 39 A A A Frequencies -- 1696.4500 1701.2956 3009.2515 Red. masses -- 1.0436 1.0450 1.0697 Frc consts -- 1.7695 1.7821 5.7074 IR Inten -- 56.1192 43.0494 31.4490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.07 2 6 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 7 -0.01 0.04 -0.02 -0.01 -0.03 -0.04 -0.00 0.00 -0.00 4 1 0.04 -0.46 0.54 0.28 -0.27 -0.05 -0.00 -0.00 0.00 5 1 -0.31 -0.46 -0.16 -0.20 0.54 0.07 -0.01 -0.01 0.00 6 1 0.36 0.18 0.03 0.12 0.15 0.69 -0.00 -0.00 -0.00 7 1 0.02 0.00 -0.01 0.04 -0.01 -0.01 0.00 0.01 -0.05 8 1 -0.04 0.01 0.02 0.02 -0.00 -0.01 0.00 -0.01 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 1 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.21 -0.10 0.94 18 1 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.04 0.23 -0.08 40 41 42 A A A Frequencies -- 3093.2188 3121.9983 3187.8652 Red. masses -- 1.0940 1.0591 1.1131 Frc consts -- 6.1674 6.0823 6.6650 IR Inten -- 9.8110 2.7720 2.0141 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.04 0.00 -0.00 -0.00 -0.00 -0.01 0.01 2 6 -0.00 0.01 -0.00 0.02 -0.04 -0.05 0.01 -0.07 0.06 3 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.00 0.02 6 1 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 7 1 -0.01 -0.01 0.04 -0.02 -0.16 0.73 0.02 0.13 -0.64 8 1 0.03 -0.08 0.02 -0.17 0.63 -0.12 -0.19 0.71 -0.12 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.05 0.01 -0.22 -0.01 -0.00 0.03 0.01 0.00 -0.05 18 1 -0.15 0.92 -0.25 -0.00 0.03 -0.01 -0.01 0.08 -0.02 43 44 45 A A A Frequencies -- 3283.8139 3295.3764 3393.4394 Red. masses -- 1.0979 1.0997 1.0304 Frc consts -- 6.9752 7.0364 6.9910 IR Inten -- 0.6168 0.6923 51.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 4 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.31 -0.36 -0.29 5 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.13 0.58 6 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.19 0.53 -0.09 7 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 8 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.01 0.00 -0.01 -0.09 0.01 0.00 0.00 -0.00 11 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.05 -0.07 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 13 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.58 0.80 0.00 0.06 -0.08 -0.00 -0.00 0.00 0.00 15 1 0.02 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 16 1 0.01 0.10 -0.01 0.10 0.98 -0.13 -0.00 -0.00 0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 3483.4600 3488.6313 3640.0006 Red. masses -- 1.0937 1.0941 1.0822 Frc consts -- 7.8193 7.8452 8.4478 IR Inten -- 86.9447 93.4260 97.9437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 7 -0.02 0.04 -0.07 -0.02 -0.07 -0.04 0.00 0.00 0.00 4 1 0.12 0.15 0.11 0.45 0.51 0.42 -0.00 -0.00 -0.00 5 1 -0.08 -0.16 0.75 -0.02 -0.05 0.19 -0.00 -0.00 0.00 6 1 0.20 -0.55 0.09 -0.20 0.51 -0.10 -0.00 0.00 -0.00 7 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.02 0.01 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.95 0.25 -0.18 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 112.08747 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 275.891635 1723.829939 1914.838488 X 0.999996 0.002129 -0.002042 Y -0.002108 0.999945 0.010269 Z 0.002064 -0.010265 0.999945 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.31394 0.05025 0.04523 Rotational constants (GHZ): 6.54149 1.04694 0.94250 Zero-point vibrational energy 422982.2 (Joules/Mol) 101.09518 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.01 120.63 197.25 327.04 425.18 (Kelvin) 489.47 557.29 827.44 946.20 989.94 1067.75 1095.46 1140.47 1206.20 1246.66 1323.72 1364.13 1383.49 1427.28 1577.28 1599.92 1629.24 1656.19 1804.45 1868.99 1880.68 1925.57 1936.43 1987.79 2040.68 2119.08 2171.11 2197.15 2209.66 2221.63 2323.70 2440.81 2447.78 4329.64 4450.45 4491.86 4586.63 4724.68 4741.31 4882.40 5011.92 5019.36 5237.15 Zero-point correction= 0.161105 (Hartree/Particle) Thermal correction to Energy= 0.168994 Thermal correction to Enthalpy= 0.169939 Thermal correction to Gibbs Free Energy= 0.128156 Sum of electronic and zero-point Energies= -360.407160 Sum of electronic and thermal Energies= -360.399271 Sum of electronic and thermal Enthalpies= -360.398327 Sum of electronic and thermal Free Energies= -360.440109 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.046 28.675 87.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.058 Rotational 0.889 2.981 28.301 Vibrational 104.268 22.713 19.580 Vibration 1 0.598 1.970 4.227 Vibration 2 0.601 1.960 3.799 Vibration 3 0.614 1.916 2.844 Vibration 4 0.651 1.799 1.900 Vibration 5 0.690 1.682 1.442 Vibration 6 0.720 1.595 1.211 Vibration 7 0.756 1.497 1.010 Vibration 8 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.112840D-58 -58.947536 -135.731717 Total V=0 0.143135D+16 15.155747 34.897398 Vib (Bot) 0.708185D-72 -72.149853 -166.131177 Vib (Bot) 1 0.305972D+01 0.485682 1.118324 Vib (Bot) 2 0.245493D+01 0.390039 0.898097 Vib (Bot) 3 0.148433D+01 0.171530 0.394962 Vib (Bot) 4 0.867511D+00 -0.061725 -0.142128 Vib (Bot) 5 0.645163D+00 -0.190331 -0.438253 Vib (Bot) 6 0.545748D+00 -0.263008 -0.605598 Vib (Bot) 7 0.464387D+00 -0.333120 -0.767038 Vib (Bot) 8 0.266267D+00 -0.574683 -1.323256 Vib (V=0) 0.898317D+02 1.953430 4.497938 Vib (V=0) 1 0.360031D+01 0.556340 1.281019 Vib (V=0) 2 0.300533D+01 0.477892 1.100387 Vib (V=0) 3 0.206628D+01 0.315189 0.725749 Vib (V=0) 4 0.150129D+01 0.176464 0.406322 Vib (V=0) 5 0.131623D+01 0.119333 0.274773 Vib (V=0) 6 0.124016D+01 0.093479 0.215243 Vib (V=0) 7 0.118239D+01 0.072760 0.167537 Vib (V=0) 8 0.106648D+01 0.027952 0.064362 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466433D+08 7.668789 17.658040 Rotational 0.341608D+06 5.533528 12.741419 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016458 -0.000001985 0.000041208 2 6 0.000093545 -0.000023464 -0.000019714 3 7 -0.000101818 0.000045597 0.000011990 4 1 0.000028547 -0.000009132 0.000016853 5 1 0.000019451 -0.000016471 -0.000007433 6 1 0.000039516 0.000005371 0.000005462 7 1 -0.000003101 0.000000127 0.000030417 8 1 -0.000015270 0.000020204 -0.000012235 9 6 -0.000019214 -0.000038554 0.000009415 10 6 -0.000065555 -0.000030271 0.000019858 11 7 -0.000000834 -0.000054581 -0.000039803 12 6 -0.000105434 0.000112011 -0.000127551 13 7 0.000126723 -0.000016091 0.000025914 14 1 0.000009802 0.000035131 0.000027357 15 1 -0.000060471 0.000003551 -0.000004766 16 1 -0.000008753 -0.000011299 0.000013744 17 1 0.000032612 -0.000008485 -0.000007771 18 1 0.000013797 -0.000011658 0.000017055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127551 RMS 0.000044410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155089 RMS 0.000034792 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00188 0.00213 0.00256 0.00640 0.01058 Eigenvalues --- 0.01609 0.02458 0.03748 0.04019 0.04391 Eigenvalues --- 0.04685 0.05044 0.05140 0.05480 0.05984 Eigenvalues --- 0.06922 0.07954 0.10211 0.10393 0.10939 Eigenvalues --- 0.11831 0.12727 0.12819 0.13206 0.15423 Eigenvalues --- 0.16494 0.18137 0.23263 0.23657 0.24796 Eigenvalues --- 0.25484 0.28925 0.31805 0.33233 0.34159 Eigenvalues --- 0.34937 0.35506 0.37174 0.37788 0.38150 Eigenvalues --- 0.42060 0.42486 0.42612 0.43073 0.45393 Eigenvalues --- 0.47063 0.48149 0.58590 Angle between quadratic step and forces= 67.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051319 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88743 0.00002 0.00000 0.00004 0.00004 2.88746 R2 2.83898 0.00014 0.00000 0.00037 0.00037 2.83934 R3 2.08162 0.00003 0.00000 0.00009 0.00009 2.08171 R4 2.07127 -0.00001 0.00000 -0.00001 -0.00001 2.07126 R5 2.89520 -0.00001 0.00000 -0.00020 -0.00020 2.89500 R6 2.06334 0.00002 0.00000 0.00006 0.00006 2.06339 R7 2.06279 -0.00001 0.00000 -0.00000 -0.00000 2.06279 R8 1.94107 0.00002 0.00000 0.00005 0.00005 1.94112 R9 1.94188 0.00002 0.00000 0.00008 0.00008 1.94195 R10 1.94119 0.00003 0.00000 0.00008 0.00008 1.94127 R11 2.59581 0.00007 0.00000 0.00013 0.00013 2.59594 R12 2.60683 -0.00004 0.00000 -0.00011 -0.00011 2.60672 R13 2.60143 0.00002 0.00000 -0.00000 -0.00000 2.60143 R14 2.04025 -0.00002 0.00000 -0.00004 -0.00004 2.04021 R15 2.57682 -0.00010 0.00000 -0.00023 -0.00023 2.57658 R16 1.91107 0.00005 0.00000 0.00010 0.00010 1.91117 R17 2.48714 0.00016 0.00000 0.00029 0.00029 2.48743 R18 2.04328 -0.00003 0.00000 -0.00007 -0.00007 2.04321 A1 1.89022 0.00006 0.00000 0.00022 0.00022 1.89043 A2 1.90525 -0.00001 0.00000 -0.00005 -0.00005 1.90520 A3 1.94161 -0.00003 0.00000 -0.00018 -0.00018 1.94143 A4 1.91626 -0.00001 0.00000 0.00015 0.00015 1.91640 A5 1.93433 -0.00000 0.00000 0.00006 0.00006 1.93438 A6 1.87609 0.00000 0.00000 -0.00019 -0.00019 1.87590 A7 1.93929 0.00004 0.00000 0.00019 0.00019 1.93949 A8 1.96786 0.00001 0.00000 0.00016 0.00016 1.96802 A9 1.92386 -0.00003 0.00000 -0.00017 -0.00017 1.92369 A10 1.85522 -0.00003 0.00000 -0.00011 -0.00011 1.85511 A11 1.86232 0.00001 0.00000 0.00017 0.00017 1.86250 A12 1.91120 -0.00000 0.00000 -0.00025 -0.00025 1.91095 A13 1.95144 0.00003 0.00000 0.00023 0.00023 1.95167 A14 1.93182 0.00000 0.00000 0.00005 0.00005 1.93187 A15 1.94771 0.00003 0.00000 0.00022 0.00022 1.94793 A16 1.87832 -0.00002 0.00000 -0.00016 -0.00016 1.87816 A17 1.87910 -0.00003 0.00000 -0.00016 -0.00016 1.87894 A18 1.87192 -0.00002 0.00000 -0.00021 -0.00021 1.87171 A19 2.26872 0.00003 0.00000 0.00002 0.00002 2.26874 A20 2.08249 0.00004 0.00000 0.00012 0.00012 2.08261 A21 1.93185 -0.00007 0.00000 -0.00013 -0.00013 1.93171 A22 1.82987 0.00008 0.00000 0.00016 0.00016 1.83003 A23 2.31875 -0.00004 0.00000 -0.00009 -0.00009 2.31866 A24 2.13450 -0.00004 0.00000 -0.00007 -0.00007 2.13443 A25 1.88007 -0.00005 0.00000 -0.00011 -0.00011 1.87996 A26 2.19843 0.00006 0.00000 0.00033 0.00033 2.19876 A27 2.20467 -0.00001 0.00000 -0.00021 -0.00021 2.20445 A28 1.94446 0.00003 0.00000 0.00009 0.00009 1.94455 A29 2.14054 -0.00002 0.00000 0.00004 0.00004 2.14058 A30 2.19819 -0.00002 0.00000 -0.00013 -0.00013 2.19806 A31 1.83851 0.00000 0.00000 -0.00002 -0.00002 1.83850 D1 2.92002 0.00001 0.00000 -0.00010 -0.00010 2.91992 D2 -1.28246 0.00001 0.00000 0.00000 0.00000 -1.28246 D3 0.85921 -0.00001 0.00000 -0.00033 -0.00033 0.85888 D4 0.83423 -0.00001 0.00000 -0.00038 -0.00038 0.83385 D5 2.91493 -0.00001 0.00000 -0.00028 -0.00028 2.91466 D6 -1.22658 -0.00003 0.00000 -0.00061 -0.00061 -1.22719 D7 -1.23326 0.00002 0.00000 -0.00000 -0.00000 -1.23326 D8 0.84744 0.00002 0.00000 0.00010 0.00010 0.84754 D9 2.98911 0.00000 0.00000 -0.00023 -0.00023 2.98888 D10 2.33127 -0.00001 0.00000 0.00042 0.00042 2.33169 D11 -0.82876 -0.00000 0.00000 0.00073 0.00073 -0.82803 D12 -1.87306 0.00000 0.00000 0.00058 0.00058 -1.87248 D13 1.25010 0.00001 0.00000 0.00089 0.00089 1.25099 D14 0.19691 -0.00000 0.00000 0.00047 0.00047 0.19738 D15 -2.96312 0.00000 0.00000 0.00078 0.00078 -2.96234 D16 -3.11610 0.00001 0.00000 0.00037 0.00037 -3.11573 D17 -1.02217 0.00001 0.00000 0.00035 0.00035 -1.02182 D18 1.06121 0.00000 0.00000 0.00026 0.00026 1.06147 D19 1.02017 -0.00001 0.00000 0.00012 0.00012 1.02029 D20 3.11410 -0.00001 0.00000 0.00010 0.00010 3.11420 D21 -1.08571 -0.00001 0.00000 0.00002 0.00002 -1.08569 D22 -1.01840 0.00001 0.00000 0.00038 0.00038 -1.01802 D23 1.07553 0.00000 0.00000 0.00036 0.00036 1.07589 D24 -3.12428 -0.00000 0.00000 0.00028 0.00028 -3.12400 D25 3.11766 0.00000 0.00000 0.00012 0.00012 3.11778 D26 -0.01068 -0.00000 0.00000 0.00014 0.00014 -0.01053 D27 -0.00676 -0.00000 0.00000 -0.00017 -0.00017 -0.00693 D28 -3.13509 -0.00001 0.00000 -0.00015 -0.00015 -3.13524 D29 -3.12129 -0.00001 0.00000 -0.00035 -0.00035 -3.12164 D30 0.00521 -0.00001 0.00000 -0.00010 -0.00010 0.00511 D31 0.00565 0.00001 0.00000 0.00037 0.00037 0.00602 D32 -3.13010 -0.00001 0.00000 -0.00121 -0.00121 -3.13131 D33 3.13575 0.00002 0.00000 0.00035 0.00035 3.13609 D34 -0.00001 -0.00001 0.00000 -0.00123 -0.00123 -0.00124 D35 -0.00270 -0.00002 0.00000 -0.00046 -0.00046 -0.00316 D36 3.13714 -0.00003 0.00000 -0.00113 -0.00113 3.13601 D37 3.13302 0.00001 0.00000 0.00113 0.00113 3.13415 D38 -0.01031 -0.00000 0.00000 0.00045 0.00045 -0.00987 D39 -0.00147 0.00002 0.00000 0.00034 0.00034 -0.00113 D40 -3.14125 0.00003 0.00000 0.00104 0.00104 -3.14021 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001619 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-2.223863D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.528 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5023 -DE/DX = 0.0001 ! ! R3 R(1,17) 1.1015 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0916 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0272 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0276 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0272 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3736 -DE/DX = 0.0001 ! ! R12 R(9,13) 1.3795 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3766 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0797 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3636 -DE/DX = -0.0001 ! ! R16 R(11,15) 1.0113 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3161 -DE/DX = 0.0002 ! ! R18 R(12,14) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,9) 108.3015 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 109.1627 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.2461 -DE/DX = 0.0 ! ! A4 A(9,1,17) 109.7934 -DE/DX = 0.0 ! ! A5 A(9,1,18) 110.8288 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4922 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1133 -DE/DX = 0.0 ! ! A8 A(1,2,7) 112.7501 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.2292 -DE/DX = 0.0 ! ! A10 A(3,2,7) 106.2963 -DE/DX = 0.0 ! ! A11 A(3,2,8) 106.7033 -DE/DX = 0.0 ! ! A12 A(7,2,8) 109.5039 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8095 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.6854 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.5956 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6201 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6645 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.2532 -DE/DX = 0.0 ! ! A19 A(1,9,10) 129.9883 -DE/DX = 0.0 ! ! A20 A(1,9,13) 119.318 -DE/DX = 0.0 ! ! A21 A(10,9,13) 110.6868 -DE/DX = -0.0001 ! ! A22 A(9,10,11) 104.8436 -DE/DX = 0.0001 ! ! A23 A(9,10,16) 132.8546 -DE/DX = 0.0 ! ! A24 A(11,10,16) 122.2976 -DE/DX = 0.0 ! ! A25 A(10,11,12) 107.7201 -DE/DX = 0.0 ! ! A26 A(10,11,15) 125.9608 -DE/DX = 0.0001 ! ! A27 A(12,11,15) 126.3182 -DE/DX = 0.0 ! ! A28 A(11,12,13) 111.4092 -DE/DX = 0.0 ! ! A29 A(11,12,14) 122.644 -DE/DX = 0.0 ! ! A30 A(13,12,14) 125.9467 -DE/DX = 0.0 ! ! A31 A(9,13,12) 105.339 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 167.3051 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -73.4796 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 49.2289 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 47.798 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 167.0133 -DE/DX = 0.0 ! ! D6 D(17,1,2,8) -70.2781 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -70.6606 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) 48.5547 -DE/DX = 0.0 ! ! D9 D(18,1,2,8) 171.2633 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 133.5717 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) -47.4844 -DE/DX = 0.0 ! ! D12 D(17,1,9,10) -107.3186 -DE/DX = 0.0 ! ! D13 D(17,1,9,13) 71.6253 -DE/DX = 0.0 ! ! D14 D(18,1,9,10) 11.2821 -DE/DX = 0.0 ! ! D15 D(18,1,9,13) -169.774 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.5393 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -58.5658 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 60.8028 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.4512 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.4247 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.2067 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.3501 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.6234 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -179.008 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 178.6285 -DE/DX = 0.0 ! ! D26 D(1,9,10,16) -0.6118 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) -0.3872 -DE/DX = 0.0 ! ! D28 D(13,9,10,16) -179.6275 -DE/DX = 0.0 ! ! D29 D(1,9,13,12) -178.8366 -DE/DX = 0.0 ! ! D30 D(10,9,13,12) 0.2984 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.3238 -DE/DX = 0.0 ! ! D32 D(9,10,11,15) -179.3417 -DE/DX = 0.0 ! ! D33 D(16,10,11,12) 179.665 -DE/DX = 0.0 ! ! D34 D(16,10,11,15) -0.0006 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) -0.1549 -DE/DX = 0.0 ! ! D36 D(10,11,12,14) 179.7451 -DE/DX = 0.0 ! ! D37 D(15,11,12,13) 179.5091 -DE/DX = 0.0 ! ! D38 D(15,11,12,14) -0.5909 -DE/DX = 0.0 ! ! D39 D(11,12,13,9) -0.0843 -DE/DX = 0.0 ! ! D40 D(14,12,13,9) -179.9803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.364160D+01 0.925603D+01 0.308748D+02 x 0.295170D+01 0.750247D+01 0.250255D+02 y 0.263386D+00 0.669461D+00 0.223308D+01 z 0.211646D+01 0.537949D+01 0.179441D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.660968D+02 0.979454D+01 0.108979D+02 aniso 0.425648D+02 0.630745D+01 0.701799D+01 xx 0.804975D+02 0.119285D+02 0.132722D+02 yx 0.254227D+01 0.376725D+00 0.419163D+00 yy 0.579132D+02 0.858186D+01 0.954860D+01 zx 0.169390D+02 0.251010D+01 0.279286D+01 zy -0.124108D+02 -0.183909D+01 -0.204626D+01 zz 0.598797D+02 0.887326D+01 0.987283D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00492140 0.59650866 0.01764474 6 -2.35626015 -0.05318030 1.54733421 7 -1.66394995 -0.87276734 4.23641800 1 -3.23416687 -1.35815909 5.26915841 1 -0.48386490 -2.41453307 4.20121539 1 -0.73967054 0.53789953 5.19763161 1 -3.64514642 1.54611516 1.74324007 1 -3.35264026 -1.63874396 0.68228049 6 -0.73289738 0.80386634 -2.71592642 6 -0.13796378 2.62146079 -4.47109932 7 -1.27211822 1.82020945 -6.67090540 6 -2.49111211 -0.39270141 -6.16389390 7 -2.20564198 -1.06222529 -3.78564117 1 -3.54622428 -1.41952987 -7.58070451 1 -1.20121316 2.71226599 -8.35951488 1 0.96185579 4.33714058 -4.37387622 1 1.41147505 -0.91953604 0.25508103 1 0.86920939 2.35739060 0.68283280 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.364160D+01 0.925603D+01 0.308748D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.364160D+01 0.925603D+01 0.308748D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.660968D+02 0.979454D+01 0.108979D+02 aniso 0.425648D+02 0.630745D+01 0.701799D+01 xx 0.500146D+02 0.741139D+01 0.824629D+01 yx 0.108963D+02 0.161467D+01 0.179656D+01 yy 0.596469D+02 0.883875D+01 0.983444D+01 zx 0.542478D+01 0.803869D+00 0.894425D+00 zy -0.719664D+01 -0.106643D+01 -0.118657D+01 zz 0.886290D+02 0.131335D+02 0.146130D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C5H10N3(1+)\BESSELMAN\31-Aug -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C5H10N3(+1) protonated histamine 1\\1,1\C,-0.0026130119,0.315 1932371,-0.0195149077\C,-0.0640641776,0.0774033649,1.4885766716\N,1.31 95615747,-0.2655301078,2.0500284617\H,1.2863805949,-0.4512041003,3.059 7306952\H,1.6997144959,-1.1031987151,1.5920443608\H,1.9900535317,0.497 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YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 14 minutes 53.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.1 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:50:12 2020.