Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514267/Gau-25659.inp" -scrdir="/scratch/webmo-13362/514267/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25660. 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 3 ---------------------------------- 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 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 N 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 N 8 B11 9 A10 10 D9 0 H 12 B12 8 A11 9 D10 0 H 11 B13 12 A12 8 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 10 A14 11 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 1.09 B6 1.09 B7 1.54 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.07 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 120. A8 108. A9 108. A10 108. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 D1 -60. D2 60. D3 120. D4 -120. D5 180. D6 110.03443 D7 180. D8 0. D9 0. D10 -180. D11 -180. D12 -180. D13 -180. D14 60. D15 -60. 8 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(1,8) 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(2,6) 1.09 estimate D2E/DX2 ! ! R7 R(2,7) 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(8,9) 1.4245 estimate D2E/DX2 ! ! R11 R(8,12) 1.4245 estimate D2E/DX2 ! ! R12 R(9,10) 1.4245 estimate D2E/DX2 ! ! R13 R(9,16) 1.09 estimate D2E/DX2 ! ! R14 R(10,11) 1.4245 estimate D2E/DX2 ! ! R15 R(10,15) 1.07 estimate D2E/DX2 ! ! R16 R(11,12) 1.4245 estimate D2E/DX2 ! ! R17 R(11,14) 1.09 estimate D2E/DX2 ! ! R18 R(12,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,8) 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(8,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,18) 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(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 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(4,3,5) 109.4712 estimate D2E/DX2 ! ! A16 A(1,8,9) 120.0 estimate D2E/DX2 ! ! A17 A(1,8,12) 132.0 estimate D2E/DX2 ! ! A18 A(9,8,12) 108.0 estimate D2E/DX2 ! ! A19 A(8,9,10) 108.0 estimate D2E/DX2 ! ! A20 A(8,9,16) 132.0 estimate D2E/DX2 ! ! A21 A(10,9,16) 120.0 estimate D2E/DX2 ! ! A22 A(9,10,11) 108.0 estimate D2E/DX2 ! ! A23 A(9,10,15) 120.0 estimate D2E/DX2 ! ! A24 A(11,10,15) 132.0 estimate D2E/DX2 ! ! A25 A(10,11,12) 108.0 estimate D2E/DX2 ! ! A26 A(10,11,14) 132.0 estimate D2E/DX2 ! ! A27 A(12,11,14) 120.0 estimate D2E/DX2 ! ! A28 A(8,12,11) 108.0 estimate D2E/DX2 ! ! A29 A(8,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,13) 132.0 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(8,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(17,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(17,1,2,7) -60.0 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(18,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(18,1,2,7) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 110.0344 estimate D2E/DX2 ! ! D11 D(2,1,8,12) -69.9656 estimate D2E/DX2 ! ! D12 D(17,1,8,9) -129.9656 estimate D2E/DX2 ! ! D13 D(17,1,8,12) 50.0344 estimate D2E/DX2 ! ! D14 D(18,1,8,9) -9.9656 estimate D2E/DX2 ! ! D15 D(18,1,8,12) 170.0344 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D19 D(6,2,3,5) -60.0 estimate D2E/DX2 ! ! D20 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D21 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D22 D(1,8,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,8,9,16) 0.0 estimate D2E/DX2 ! ! D24 D(12,8,9,10) 0.0 estimate D2E/DX2 ! ! D25 D(12,8,9,16) 180.0 estimate D2E/DX2 ! ! D26 D(1,8,12,11) -180.0 estimate D2E/DX2 ! ! D27 D(1,8,12,13) 0.0 estimate D2E/DX2 ! ! D28 D(9,8,12,11) 0.0 estimate D2E/DX2 ! ! D29 D(9,8,12,13) -180.0 estimate D2E/DX2 ! ! D30 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D31 D(8,9,10,15) -180.0 estimate D2E/DX2 ! ! D32 D(16,9,10,11) 180.0 estimate D2E/DX2 ! ! D33 D(16,9,10,15) 0.0 estimate D2E/DX2 ! ! D34 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D35 D(9,10,11,14) 180.0 estimate D2E/DX2 ! ! D36 D(15,10,11,12) 180.0 estimate D2E/DX2 ! ! D37 D(15,10,11,14) 0.0 estimate D2E/DX2 ! ! D38 D(10,11,12,8) 0.0 estimate D2E/DX2 ! ! D39 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D40 D(14,11,12,8) 180.0 estimate D2E/DX2 ! ! D41 D(14,11,12,13) 0.0 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 1.937473 -0.873651 1.690000 5 1 0 1.937473 0.873651 1.690000 6 1 0 -0.513831 0.889981 1.903333 7 1 0 -0.513831 -0.889981 1.903333 8 6 0 -1.451926 0.000000 -0.513333 9 6 0 -1.982565 1.159001 -1.149210 10 7 0 -3.330069 0.880753 -1.518007 11 6 0 -3.632233 -0.450215 -1.110059 12 7 0 -2.471477 -0.994550 -0.489136 13 1 0 -2.275947 -1.950601 -0.050234 14 1 0 -4.536792 -1.052131 -1.197065 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 2.715358 2.130626 1.070000 0.000000 5 H 2.715358 2.130626 1.070000 1.747303 0.000000 6 H 2.163046 1.090000 2.145468 3.027342 2.460623 7 H 2.163046 1.090000 2.145468 2.460623 3.027342 8 C 1.540000 2.514809 3.857046 4.135936 4.135936 9 C 2.567982 3.536340 4.819074 5.249713 4.848632 10 N 3.764230 4.606136 6.014159 6.412194 6.167524 11 C 3.824662 4.518697 5.985391 6.248300 6.372957 12 N 2.708613 3.348839 4.760768 4.919562 5.260955 13 H 2.997883 3.393173 4.686005 4.684137 5.362623 14 H 4.808579 5.401943 6.875175 7.091058 7.345739 15 H 4.693138 5.531610 6.908609 7.363167 6.966184 16 H 2.970374 3.926800 5.011344 5.527457 4.806148 17 H 1.090000 2.163046 2.728583 2.498640 3.058322 18 H 1.090000 2.163046 2.728583 3.058322 2.498640 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 2.740870 0.000000 9 C 3.398172 3.958981 1.424500 0.000000 10 N 4.431348 4.772029 2.304889 1.424500 0.000000 11 C 4.538842 4.358711 2.304889 2.304889 1.424500 12 N 3.620463 3.093093 1.424500 2.304889 2.304889 13 H 3.871742 2.836616 2.167560 3.311109 3.358883 14 H 5.437691 5.081632 3.330296 3.378679 2.301136 15 H 5.239182 5.765750 3.311109 2.167560 1.070000 16 H 3.652097 4.575025 2.301136 1.090000 2.184034 17 H 3.059760 2.488748 2.163046 3.323841 4.386837 18 H 2.488748 3.059760 2.163046 2.630963 4.013592 11 12 13 14 15 11 C 0.000000 12 N 1.424500 0.000000 13 H 2.283396 1.070000 0.000000 14 H 1.090000 2.184034 2.689589 0.000000 15 H 2.283396 3.358883 4.398125 2.869861 0.000000 16 H 3.330296 3.378679 4.353564 4.372209 2.504560 17 H 4.235663 2.989787 3.000968 5.121542 5.354483 18 H 4.420811 3.532612 3.993720 5.475007 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 -1.153548 0.263876 0.625893 2 6 0 -2.019293 -0.227304 -0.549193 3 7 0 -3.487621 -0.008211 -0.222990 4 1 0 -3.742162 -0.555291 0.660647 5 1 0 -3.665183 1.034373 -0.060539 6 1 0 -1.759994 0.330001 -1.449346 7 1 0 -1.838412 -1.289376 -0.714680 8 6 0 0.334101 0.041900 0.295398 9 6 0 1.180860 1.158186 0.038289 10 7 0 2.488760 0.664705 -0.235710 11 6 0 2.450327 -0.756569 -0.147942 12 7 0 1.118675 -1.141484 0.180300 13 1 0 0.668339 -2.099326 0.337258 14 1 0 3.219748 -1.516726 -0.283046 15 1 0 3.282697 1.347193 -0.456561 16 1 0 0.988858 2.231033 0.022969 17 1 0 -1.412846 -0.293430 1.526046 18 1 0 -1.334428 1.325948 0.791380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9097770 0.9946504 0.9063413 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 361.2141967903 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= 1.81D-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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -360.528494894 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0130 ********************************************************************** 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 -- -14.62207 -14.62044 -14.44098 -10.49566 -10.43354 Alpha occ. eigenvalues -- -10.42424 -10.35583 -10.34940 -1.20390 -1.09812 Alpha occ. eigenvalues -- -0.99079 -0.95219 -0.87759 -0.85638 -0.79131 Alpha occ. eigenvalues -- -0.76598 -0.72361 -0.70713 -0.65209 -0.63318 Alpha occ. eigenvalues -- -0.62840 -0.61648 -0.58833 -0.55485 -0.54067 Alpha occ. eigenvalues -- -0.51307 -0.51265 -0.49123 -0.42427 -0.34794 Alpha virt. eigenvalues -- -0.22145 -0.15817 -0.13982 -0.10269 -0.06707 Alpha virt. eigenvalues -- -0.05738 -0.03848 -0.02313 -0.01283 0.00188 Alpha virt. eigenvalues -- 0.00621 0.02076 0.04731 0.06312 0.06547 Alpha virt. eigenvalues -- 0.09002 0.10656 0.11935 0.17434 0.19188 Alpha virt. eigenvalues -- 0.32708 0.33911 0.34242 0.35317 0.36796 Alpha virt. eigenvalues -- 0.38041 0.39255 0.40409 0.41632 0.44439 Alpha virt. eigenvalues -- 0.46747 0.51610 0.53553 0.56299 0.58078 Alpha virt. eigenvalues -- 0.59849 0.60712 0.61076 0.61957 0.62316 Alpha virt. eigenvalues -- 0.65391 0.67210 0.69335 0.70984 0.73546 Alpha virt. eigenvalues -- 0.75823 0.76300 0.77193 0.78257 0.81150 Alpha virt. eigenvalues -- 0.83194 0.87773 0.91040 0.94438 1.01442 Alpha virt. eigenvalues -- 1.07917 1.10967 1.13194 1.15055 1.16058 Alpha virt. eigenvalues -- 1.21253 1.23730 1.28326 1.29394 1.34755 Alpha virt. eigenvalues -- 1.36432 1.44643 1.49020 1.54333 1.59483 Alpha virt. eigenvalues -- 1.65200 1.66789 1.68653 1.72860 1.74133 Alpha virt. eigenvalues -- 1.78162 1.79412 1.81333 1.86260 1.90876 Alpha virt. eigenvalues -- 1.92484 1.95264 1.96038 1.97119 2.03975 Alpha virt. eigenvalues -- 2.05351 2.06648 2.15516 2.16988 2.21075 Alpha virt. eigenvalues -- 2.25296 2.28302 2.32689 2.35286 2.40541 Alpha virt. eigenvalues -- 2.44321 2.47972 2.50030 2.61513 2.66954 Alpha virt. eigenvalues -- 2.76545 2.80594 3.62217 3.64058 3.75285 Alpha virt. eigenvalues -- 3.90650 4.03734 4.07867 4.24808 4.36563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271765 0.325604 -0.063728 -0.002856 -0.003235 -0.049744 2 C 0.325604 4.912384 0.328812 -0.040922 -0.040772 0.382631 3 N -0.063728 0.328812 6.852870 0.307291 0.307902 -0.029122 4 H -0.002856 -0.040922 0.307291 0.451150 -0.026757 0.004666 5 H -0.003235 -0.040772 0.307902 -0.026757 0.448872 -0.003332 6 H -0.049744 0.382631 -0.029122 0.004666 -0.003332 0.544918 7 H -0.053818 0.379962 -0.029423 -0.003327 0.004895 -0.031274 8 C 0.278784 -0.038836 0.007033 0.000238 0.000291 0.001524 9 C -0.039188 -0.001951 -0.000051 -0.000003 0.000007 0.001679 10 N 0.002966 -0.000070 0.000000 -0.000000 -0.000000 -0.000054 11 C 0.002883 0.000129 0.000001 0.000000 0.000000 -0.000038 12 N -0.046490 -0.000522 0.000032 0.000003 0.000001 -0.000190 13 H -0.001304 0.000851 -0.000024 -0.000000 0.000001 -0.000014 14 H -0.000069 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H -0.000055 0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 H -0.002457 0.000112 -0.000001 0.000000 0.000001 0.000017 17 H 0.364422 -0.035517 -0.000354 0.004883 -0.000337 0.005217 18 H 0.365995 -0.031838 0.001704 -0.000239 0.005053 -0.004875 7 8 9 10 11 12 1 C -0.053818 0.278784 -0.039188 0.002966 0.002883 -0.046490 2 C 0.379962 -0.038836 -0.001951 -0.000070 0.000129 -0.000522 3 N -0.029423 0.007033 -0.000051 0.000000 0.000001 0.000032 4 H -0.003327 0.000238 -0.000003 -0.000000 0.000000 0.000003 5 H 0.004895 0.000291 0.000007 -0.000000 0.000000 0.000001 6 H -0.031274 0.001524 0.001679 -0.000054 -0.000038 -0.000190 7 H 0.575510 -0.000700 0.000178 0.000007 -0.000012 0.002191 8 C -0.000700 4.742141 0.577347 -0.031902 -0.075855 0.314663 9 C 0.000178 0.577347 4.908330 0.314226 -0.093339 -0.045696 10 N 0.000007 -0.031902 0.314226 6.670104 0.413044 -0.053905 11 C -0.000012 -0.075855 -0.093339 0.413044 4.709899 0.388780 12 N 0.002191 0.314663 -0.045696 -0.053905 0.388780 6.776699 13 H 0.000823 -0.021486 0.004324 0.001948 -0.018307 0.302862 14 H 0.000001 0.001961 0.002565 -0.025902 0.369626 -0.032765 15 H -0.000000 0.003268 -0.018905 0.302413 -0.017459 0.002116 16 H 0.000004 -0.024677 0.373220 -0.035798 0.003539 0.002979 17 H -0.004872 -0.029430 0.001978 -0.000124 0.000037 -0.002602 18 H 0.005085 -0.023143 -0.004556 0.000223 -0.000065 0.002686 13 14 15 16 17 18 1 C -0.001304 -0.000069 -0.000055 -0.002457 0.364422 0.365995 2 C 0.000851 0.000001 0.000000 0.000112 -0.035517 -0.031838 3 N -0.000024 -0.000000 -0.000000 -0.000001 -0.000354 0.001704 4 H -0.000000 0.000000 -0.000000 0.000000 0.004883 -0.000239 5 H 0.000001 0.000000 -0.000000 0.000001 -0.000337 0.005053 6 H -0.000014 0.000000 0.000000 0.000017 0.005217 -0.004875 7 H 0.000823 0.000001 -0.000000 0.000004 -0.004872 0.005085 8 C -0.021486 0.001961 0.003268 -0.024677 -0.029430 -0.023143 9 C 0.004324 0.002565 -0.018905 0.373220 0.001978 -0.004556 10 N 0.001948 -0.025902 0.302413 -0.035798 -0.000124 0.000223 11 C -0.018307 0.369626 -0.017459 0.003539 0.000037 -0.000065 12 N 0.302862 -0.032765 0.002116 0.002979 -0.002602 0.002686 13 H 0.310196 -0.000172 -0.000018 -0.000057 0.000932 -0.000048 14 H -0.000172 0.410609 -0.000264 -0.000054 0.000001 0.000001 15 H -0.000018 -0.000264 0.306958 -0.001583 0.000002 -0.000006 16 H -0.000057 -0.000054 -0.001583 0.441738 0.000029 0.001854 17 H 0.000932 0.000001 0.000002 0.000029 0.536081 -0.028302 18 H -0.000048 0.000001 -0.000006 0.001854 -0.028302 0.518354 Mulliken charges: 1 1 C -0.349475 2 C -0.140060 3 N -0.682942 4 H 0.305874 5 H 0.307412 6 H 0.177992 7 H 0.154769 8 C 0.318780 9 C 0.019836 10 N -0.557174 11 C 0.317137 12 N -0.610840 13 H 0.419493 14 H 0.274461 15 H 0.423532 16 H 0.241133 17 H 0.187956 18 H 0.192116 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030597 2 C 0.192702 3 N -0.069655 8 C 0.318780 9 C 0.260969 10 N -0.133642 11 C 0.591597 12 N -0.191347 Electronic spatial extent (au): = 1253.2525 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9371 Y= -0.1672 Z= 1.0804 Tot= 7.0227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1822 YY= -29.6408 ZZ= -48.0273 XY= -1.3048 XZ= -8.9867 YZ= -2.3989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1013 YY= 3.6426 ZZ= -14.7439 XY= -1.3048 XZ= -8.9867 YZ= -2.3989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.4045 YYY= -4.2016 ZZZ= 0.8326 XYY= 18.2651 XXY= 15.6251 XXZ= 11.8243 XZZ= -1.1756 YZZ= -0.9228 YYZ= 0.7809 XYZ= 0.4038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1065.6397 YYYY= -148.9498 ZZZZ= -100.8886 XXXY= -14.5615 XXXZ= -137.6936 YYYX= -1.7807 YYYZ= -7.9374 ZZZX= -8.2275 ZZZY= -4.5807 XXYY= -164.9408 XXZZ= -236.7459 YYZZ= -54.0855 XXYZ= -18.9296 YYXZ= -9.2259 ZZXY= 1.8206 N-N= 3.612141967903D+02 E-N=-1.547265829788D+03 KE= 3.559027904854D+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 -0.036337344 -0.017553435 0.005203196 2 6 0.046632201 0.000779246 -0.000434792 3 7 -0.003478989 -0.000588820 -0.018423486 4 1 -0.014821991 0.033461911 0.009701372 5 1 -0.015111668 -0.033228837 0.009996382 6 1 0.000275995 0.000858405 0.004497923 7 1 0.000430671 -0.001632541 0.005893315 8 6 -0.006696738 0.041488367 -0.029232320 9 6 -0.025405330 -0.045989800 0.009584216 10 7 0.013589390 -0.038583207 0.020547330 11 6 0.047552709 0.019643533 0.009507793 12 7 -0.000366081 0.043511544 -0.016387349 13 1 -0.020270929 0.032742499 -0.020235186 14 1 0.001500416 0.012421071 -0.004138061 15 1 0.011061296 -0.037926290 0.018559696 16 1 -0.000465010 -0.008380040 0.002650631 17 1 0.004043304 -0.001529383 -0.002377868 18 1 -0.002131903 0.000505779 -0.004912792 ------------------------------------------------------------------- Cartesian Forces: Max 0.047552709 RMS 0.020939717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082558836 RMS 0.018101435 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 0.00920 0.01368 Eigenvalues --- 0.01368 0.01368 0.01368 0.01526 0.01618 Eigenvalues --- 0.03835 0.04354 0.04356 0.05409 0.05410 Eigenvalues --- 0.08667 0.08669 0.12375 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21983 0.21983 0.22000 0.23178 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 0.37388 0.37677 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-6.97304621D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.05623989 RMS(Int)= 0.00113404 Iteration 2 RMS(Cart)= 0.00208907 RMS(Int)= 0.00016779 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00016779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01123 0.00000 0.02281 0.02281 2.93298 R2 2.91018 -0.01628 0.00000 -0.03306 -0.03306 2.87712 R3 2.05980 0.00395 0.00000 0.00681 0.00681 2.06661 R4 2.05980 0.00105 0.00000 0.00180 0.00180 2.06160 R5 2.87238 -0.03108 0.00000 -0.05998 -0.05998 2.81240 R6 2.05980 0.00207 0.00000 0.00357 0.00357 2.06337 R7 2.05980 0.00309 0.00000 0.00534 0.00534 2.06514 R8 2.02201 -0.03754 0.00000 -0.06121 -0.06121 1.96080 R9 2.02201 -0.03759 0.00000 -0.06128 -0.06128 1.96072 R10 2.69191 -0.05474 0.00000 -0.07865 -0.07868 2.61324 R11 2.69191 -0.03712 0.00000 -0.05424 -0.05421 2.63770 R12 2.69191 -0.03200 0.00000 -0.04653 -0.04658 2.64534 R13 2.05980 -0.00821 0.00000 -0.01417 -0.01417 2.04563 R14 2.69191 -0.08256 0.00000 -0.12380 -0.12380 2.56812 R15 2.02201 -0.04111 0.00000 -0.06703 -0.06703 1.95498 R16 2.69191 -0.06758 0.00000 -0.10174 -0.10170 2.59022 R17 2.05980 -0.00777 0.00000 -0.01341 -0.01341 2.04639 R18 2.02201 -0.04126 0.00000 -0.06727 -0.06727 1.95474 A1 1.91063 0.01381 0.00000 0.03686 0.03680 1.94743 A2 1.91063 -0.00355 0.00000 -0.00429 -0.00444 1.90620 A3 1.91063 -0.00002 0.00000 0.00480 0.00506 1.91569 A4 1.91063 -0.00227 0.00000 -0.00117 -0.00143 1.90920 A5 1.91063 -0.00845 0.00000 -0.02894 -0.02910 1.88153 A6 1.91063 0.00048 0.00000 -0.00725 -0.00740 1.90323 A7 1.91063 0.02016 0.00000 0.05318 0.05314 1.96377 A8 1.91063 -0.00272 0.00000 0.00033 0.00056 1.91120 A9 1.91063 -0.00175 0.00000 0.00398 0.00424 1.91487 A10 1.91063 -0.00809 0.00000 -0.02374 -0.02422 1.88642 A11 1.91063 -0.00888 0.00000 -0.02662 -0.02717 1.88346 A12 1.91063 0.00128 0.00000 -0.00713 -0.00763 1.90300 A13 1.91063 0.00172 0.00000 0.00231 0.00231 1.91294 A14 1.91063 0.00138 0.00000 0.00123 0.00123 1.91186 A15 1.91063 -0.00417 0.00000 -0.01925 -0.01926 1.89138 A16 2.09440 0.03342 0.00000 0.07362 0.07361 2.16800 A17 2.30383 -0.01543 0.00000 -0.03650 -0.03650 2.26733 A18 1.88496 -0.01800 0.00000 -0.03712 -0.03713 1.84783 A19 1.88496 -0.00466 0.00000 -0.00758 -0.00765 1.87731 A20 2.30383 -0.00090 0.00000 -0.00634 -0.00631 2.29752 A21 2.09440 0.00556 0.00000 0.01393 0.01396 2.10835 A22 1.88496 0.01210 0.00000 0.02772 0.02768 1.91263 A23 2.09440 0.00877 0.00000 0.03264 0.03266 2.12705 A24 2.30383 -0.02087 0.00000 -0.06036 -0.06034 2.24350 A25 1.88496 -0.00798 0.00000 -0.02640 -0.02636 1.85859 A26 2.30383 -0.00697 0.00000 -0.02117 -0.02119 2.28264 A27 2.09440 0.01495 0.00000 0.04758 0.04756 2.14195 A28 1.88496 0.01854 0.00000 0.04339 0.04345 1.92841 A29 2.09440 0.00466 0.00000 0.02201 0.02198 2.11638 A30 2.30383 -0.02320 0.00000 -0.06540 -0.06544 2.23840 D1 3.14159 0.00176 0.00000 0.00988 0.00987 -3.13172 D2 -1.04720 0.00253 0.00000 0.01358 0.01368 -1.03351 D3 1.04720 0.00136 0.00000 0.00748 0.00727 1.05447 D4 1.04720 -0.00174 0.00000 -0.00862 -0.00863 1.03856 D5 3.14159 -0.00097 0.00000 -0.00492 -0.00482 3.13677 D6 -1.04720 -0.00214 0.00000 -0.01102 -0.01123 -1.05843 D7 -1.04720 -0.00014 0.00000 -0.00005 0.00006 -1.04714 D8 1.04720 0.00063 0.00000 0.00364 0.00387 1.05107 D9 3.14159 -0.00054 0.00000 -0.00245 -0.00254 3.13905 D10 1.92046 -0.00041 0.00000 -0.00749 -0.00774 1.91272 D11 -1.22113 0.00040 0.00000 -0.00017 -0.00031 -1.22144 D12 -2.26833 0.00231 0.00000 0.00910 0.00901 -2.25931 D13 0.87327 0.00311 0.00000 0.01643 0.01644 0.88971 D14 -0.17393 -0.00367 0.00000 -0.01821 -0.01803 -0.19197 D15 2.96766 -0.00287 0.00000 -0.01089 -0.01061 2.95705 D16 -1.04720 0.00151 0.00000 0.01120 0.01124 -1.03596 D17 1.04720 -0.00170 0.00000 -0.01020 -0.01016 1.03704 D18 3.14159 -0.00255 0.00000 -0.00723 -0.00682 3.13477 D19 -1.04720 -0.00576 0.00000 -0.02864 -0.02821 -1.07541 D20 1.04720 0.00627 0.00000 0.03234 0.03188 1.07908 D21 3.14159 0.00306 0.00000 0.01094 0.01049 -3.13110 D22 3.14159 0.00091 0.00000 0.00794 0.00812 -3.13347 D23 -0.00000 0.00064 0.00000 0.00565 0.00579 0.00579 D24 0.00000 0.00028 0.00000 0.00222 0.00220 0.00220 D25 3.14159 0.00002 0.00000 -0.00007 -0.00013 3.14146 D26 3.14159 -0.00098 0.00000 -0.00858 -0.00836 3.13323 D27 0.00000 -0.00078 0.00000 -0.00694 -0.00667 -0.00667 D28 -0.00000 -0.00025 0.00000 -0.00191 -0.00197 -0.00197 D29 -3.14159 -0.00005 0.00000 -0.00027 -0.00028 3.14131 D30 0.00000 -0.00021 0.00000 -0.00168 -0.00172 -0.00172 D31 3.14159 -0.00015 0.00000 -0.00124 -0.00125 3.14035 D32 3.14159 0.00002 0.00000 0.00028 0.00031 -3.14129 D33 0.00000 0.00008 0.00000 0.00072 0.00078 0.00078 D34 -0.00000 0.00006 0.00000 0.00050 0.00049 0.00049 D35 -3.14159 -0.00001 0.00000 -0.00014 -0.00008 3.14151 D36 3.14159 -0.00001 0.00000 -0.00002 -0.00003 3.14156 D37 -0.00000 -0.00008 0.00000 -0.00065 -0.00060 -0.00060 D38 0.00000 0.00011 0.00000 0.00087 0.00093 0.00093 D39 3.14159 -0.00012 0.00000 -0.00104 -0.00091 3.14069 D40 3.14159 0.00017 0.00000 0.00142 0.00144 -3.14015 D41 -0.00000 -0.00006 0.00000 -0.00049 -0.00039 -0.00039 Item Value Threshold Converged? Maximum Force 0.082559 0.000450 NO RMS Force 0.018101 0.000300 NO Maximum Displacement 0.244008 0.001800 NO RMS Displacement 0.056021 0.001200 NO Predicted change in Energy=-3.541306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013390 0.008865 -0.016892 2 6 0 0.023391 0.001661 1.534724 3 7 0 1.410940 -0.033360 2.071748 4 1 0 1.895388 -0.884633 1.729289 5 1 0 1.933930 0.797673 1.736458 6 1 0 -0.464657 0.901289 1.915119 7 1 0 -0.505327 -0.877228 1.911919 8 6 0 -1.441256 0.058777 -0.542948 9 6 0 -2.001990 1.157906 -1.167294 10 7 0 -3.322255 0.828897 -1.496287 11 6 0 -3.588866 -0.441578 -1.094212 12 7 0 -2.441417 -0.914379 -0.512321 13 1 0 -2.273037 -1.844069 -0.091237 14 1 0 -4.491238 -1.034677 -1.175711 15 1 0 -3.949195 1.498677 -1.974398 16 1 0 -1.597716 2.133172 -1.406524 17 1 0 0.480774 -0.891372 -0.392847 18 1 0 0.512017 0.887359 -0.394223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552068 0.000000 3 N 2.528421 1.488259 0.000000 4 H 2.736954 2.080323 1.037609 0.000000 5 H 2.736513 2.079541 1.037571 1.682762 0.000000 6 H 2.175483 1.091889 2.101420 2.965444 2.407462 7 H 2.178870 1.092824 2.099938 2.407663 2.964128 8 C 1.522507 2.542670 3.870419 4.145633 4.139267 9 C 2.568706 3.569309 4.853720 5.267989 4.904386 10 N 3.716134 4.589628 5.989783 6.369013 6.170826 11 C 3.761323 4.489561 5.931948 6.184294 6.328484 12 N 2.644456 3.332386 4.721680 4.881965 5.208818 13 H 2.923166 3.365122 4.639920 4.648720 5.293188 14 H 4.741621 5.366779 6.810604 7.017872 7.288416 15 H 4.641329 5.507852 6.888359 7.318238 6.990924 16 H 2.992298 3.977721 5.083724 5.580524 4.912679 17 H 1.093603 2.173070 2.770491 2.550419 3.081959 18 H 1.090954 2.178084 2.781510 3.092406 2.563139 6 7 8 9 10 6 H 0.000000 7 H 1.778986 0.000000 8 C 2.775908 2.788985 0.000000 9 C 3.454057 3.982879 1.382865 0.000000 10 N 4.450707 4.739390 2.245016 1.399851 0.000000 11 C 4.540930 4.328375 2.272989 2.254299 1.358990 12 N 3.618936 3.102703 1.395813 2.217307 2.187025 13 H 3.851324 2.841164 2.125259 3.200503 3.196838 14 H 5.432729 5.044376 3.301275 3.317204 2.223105 15 H 5.256160 5.710395 3.226782 2.135217 1.034528 16 H 3.719498 4.611712 2.252412 1.082502 2.164075 17 H 3.071511 2.506898 2.149305 3.311106 4.317399 18 H 2.507418 3.076857 2.126956 2.644062 3.989937 11 12 13 14 15 11 C 0.000000 12 N 1.370685 0.000000 13 H 2.168951 1.034402 0.000000 14 H 1.082905 2.157851 2.598387 0.000000 15 H 2.160822 3.199047 4.186855 2.711013 0.000000 16 H 3.269794 3.286183 4.243169 4.296627 2.500904 17 H 4.154058 2.924723 2.929518 5.035307 5.276198 18 H 4.367299 3.461644 3.912675 5.416410 4.772114 16 17 18 16 H 0.000000 17 H 3.807299 0.000000 18 H 2.650995 1.779006 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 -1.125339 0.286750 0.625621 2 6 0 -2.036361 -0.221366 -0.523627 3 7 0 -3.483324 -0.039862 -0.226522 4 1 0 -3.728729 -0.557712 0.638487 5 1 0 -3.682415 0.966726 -0.072591 6 1 0 -1.807165 0.326528 -1.439871 7 1 0 -1.858674 -1.286517 -0.691392 8 6 0 0.349265 0.103706 0.293860 9 6 0 1.218063 1.142454 0.013668 10 7 0 2.473918 0.583197 -0.250231 11 6 0 2.402942 -0.769311 -0.138262 12 7 0 1.106522 -1.064635 0.194690 13 1 0 0.683832 -1.993982 0.360925 14 1 0 3.161982 -1.530672 -0.268147 15 1 0 3.293214 1.168176 -0.488565 16 1 0 1.069081 2.213929 -0.025800 17 1 0 -1.362112 -0.261437 1.541807 18 1 0 -1.300247 1.350658 0.792019 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2736663 1.0017465 0.9198229 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 366.9811267544 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= 1.42D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999916 0.012578 -0.001572 0.002673 Ang= 1.48 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) = -360.564552188 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0110 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 -0.024210405 -0.012238099 0.004808441 2 6 0.028234045 0.000139511 0.002145106 3 7 -0.007740519 -0.000239408 -0.012441241 4 1 -0.004403081 0.014247657 0.004839072 5 1 -0.005290029 -0.013879467 0.004973796 6 1 -0.001952716 -0.000043211 0.001904803 7 1 -0.001791673 -0.000219917 0.002594297 8 6 0.005333689 0.023336881 -0.013710975 9 6 -0.014301645 -0.014885685 0.001906664 10 7 0.003650366 -0.008030425 0.004861144 11 6 0.025376799 0.004261916 0.007360218 12 7 0.001840042 0.008324798 -0.001688226 13 1 -0.011386978 0.012301528 -0.008997165 14 1 -0.000963544 0.006912478 -0.003050842 15 1 0.003740197 -0.016802661 0.007783222 16 1 0.000399745 -0.003120825 0.000986813 17 1 0.002998742 -0.000115292 -0.001723519 18 1 0.000466966 0.000050220 -0.002551605 ------------------------------------------------------------------- Cartesian Forces: Max 0.028234045 RMS 0.009789177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028980718 RMS 0.007451973 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= -3.61D-02 DEPred=-3.54D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1926D-01 Trust test= 1.02D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00914 0.01368 Eigenvalues --- 0.01368 0.01368 0.01368 0.01522 0.01616 Eigenvalues --- 0.03904 0.04023 0.04124 0.05271 0.05324 Eigenvalues --- 0.09044 0.09265 0.12631 0.12720 0.15253 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.21742 0.22018 0.22482 0.23500 0.23858 Eigenvalues --- 0.28266 0.28554 0.30004 0.34773 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34835 0.36596 Eigenvalues --- 0.37061 0.37230 0.37230 0.37232 0.37632 Eigenvalues --- 0.41583 0.41790 0.46114 RFO step: Lambda=-4.04432785D-03 EMin= 2.30002667D-03 Quartic linear search produced a step of 0.56198. Iteration 1 RMS(Cart)= 0.06103294 RMS(Int)= 0.00186489 Iteration 2 RMS(Cart)= 0.00301693 RMS(Int)= 0.00037396 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00037395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93298 0.00418 0.01282 -0.00054 0.01227 2.94526 R2 2.87712 -0.01086 -0.01858 -0.02512 -0.04370 2.83342 R3 2.06661 0.00204 0.00383 0.00254 0.00636 2.07297 R4 2.06160 0.00115 0.00101 0.00336 0.00438 2.06598 R5 2.81240 -0.01721 -0.03371 -0.02763 -0.06134 2.75106 R6 2.06337 0.00150 0.00201 0.00324 0.00524 2.06861 R7 2.06514 0.00194 0.00300 0.00349 0.00649 2.07162 R8 1.96080 -0.01534 -0.03440 -0.00609 -0.04049 1.92031 R9 1.96072 -0.01539 -0.03444 -0.00622 -0.04066 1.92006 R10 2.61324 -0.01455 -0.04422 0.02143 -0.02291 2.59033 R11 2.63770 -0.01059 -0.03047 0.01159 -0.01890 2.61881 R12 2.64534 -0.01260 -0.02618 -0.00328 -0.02950 2.61583 R13 2.04563 -0.00288 -0.00796 0.00079 -0.00717 2.03846 R14 2.56812 -0.02898 -0.06957 0.00306 -0.06642 2.50169 R15 1.95498 -0.01674 -0.03767 -0.00643 -0.04410 1.91088 R16 2.59022 -0.02788 -0.05715 -0.01275 -0.06980 2.52042 R17 2.04639 -0.00275 -0.00754 0.00062 -0.00691 2.03948 R18 1.95474 -0.01657 -0.03781 -0.00550 -0.04330 1.91143 A1 1.94743 0.00593 0.02068 0.00663 0.02715 1.97458 A2 1.90620 -0.00130 -0.00249 0.00018 -0.00259 1.90361 A3 1.91569 -0.00008 0.00284 -0.00324 -0.00026 1.91543 A4 1.90920 -0.00075 -0.00080 0.00456 0.00346 1.91266 A5 1.88153 -0.00329 -0.01635 0.00741 -0.00910 1.87244 A6 1.90323 -0.00063 -0.00416 -0.01605 -0.02033 1.88290 A7 1.96377 0.00886 0.02986 0.01055 0.04022 2.00399 A8 1.91120 -0.00162 0.00032 -0.01076 -0.01067 1.90053 A9 1.91487 -0.00120 0.00238 -0.01201 -0.00976 1.90511 A10 1.88642 -0.00273 -0.01361 0.01645 0.00251 1.88892 A11 1.88346 -0.00319 -0.01527 0.01378 -0.00183 1.88164 A12 1.90300 -0.00036 -0.00429 -0.01829 -0.02305 1.87995 A13 1.91294 0.00341 0.00130 0.03693 0.03743 1.95037 A14 1.91186 0.00317 0.00069 0.03596 0.03585 1.94771 A15 1.89138 -0.00344 -0.01082 0.00649 -0.00579 1.88558 A16 2.16800 0.02031 0.04137 0.04346 0.08476 2.25277 A17 2.26733 -0.01470 -0.02051 -0.05520 -0.07568 2.19166 A18 1.84783 -0.00561 -0.02086 0.01164 -0.00944 1.83839 A19 1.87731 -0.00292 -0.00430 -0.00487 -0.00932 1.86799 A20 2.29752 -0.00015 -0.00355 -0.00013 -0.00361 2.29391 A21 2.10835 0.00307 0.00784 0.00501 0.01292 2.12127 A22 1.91263 0.00312 0.01555 -0.01281 0.00279 1.91542 A23 2.12705 0.00700 0.01835 0.02945 0.04778 2.17483 A24 2.24350 -0.01012 -0.03391 -0.01663 -0.05056 2.19293 A25 1.85859 0.00177 -0.01482 0.03150 0.01686 1.87546 A26 2.28264 -0.00815 -0.01191 -0.04174 -0.05374 2.22890 A27 2.14195 0.00638 0.02673 0.01024 0.03688 2.17883 A28 1.92841 0.00364 0.02442 -0.02543 -0.00095 1.92746 A29 2.11638 0.00731 0.01235 0.04473 0.05704 2.17342 A30 2.23840 -0.01095 -0.03677 -0.01929 -0.05610 2.18230 D1 -3.13172 0.00076 0.00555 -0.00381 0.00174 -3.12998 D2 -1.03351 0.00198 0.00769 0.01647 0.02413 -1.00939 D3 1.05447 -0.00019 0.00409 -0.01990 -0.01586 1.03861 D4 1.03856 -0.00126 -0.00485 -0.01393 -0.01879 1.01977 D5 3.13677 -0.00004 -0.00271 0.00634 0.00360 3.14037 D6 -1.05843 -0.00221 -0.00631 -0.03002 -0.03639 -1.09482 D7 -1.04714 0.00036 0.00003 0.00753 0.00765 -1.03949 D8 1.05107 0.00158 0.00217 0.02781 0.03004 1.08111 D9 3.13905 -0.00059 -0.00143 -0.00856 -0.00994 3.12911 D10 1.91272 -0.00053 -0.00435 -0.00012 -0.00468 1.90804 D11 -1.22144 0.00016 -0.00018 0.02201 0.02167 -1.19977 D12 -2.25931 0.00118 0.00507 0.00747 0.01254 -2.24678 D13 0.88971 0.00187 0.00924 0.02960 0.03889 0.92860 D14 -0.19197 -0.00188 -0.01013 -0.00495 -0.01496 -0.20692 D15 2.95705 -0.00120 -0.00596 0.01717 0.01140 2.96845 D16 -1.03596 0.00017 0.00631 -0.01747 -0.01148 -1.04744 D17 1.03704 -0.00007 -0.00571 0.03424 0.02897 1.06601 D18 3.13477 -0.00154 -0.00383 -0.02184 -0.02594 3.10884 D19 -1.07541 -0.00178 -0.01586 0.02988 0.01451 -1.06090 D20 1.07908 0.00207 0.01792 -0.01650 0.00086 1.07995 D21 -3.13110 0.00183 0.00590 0.03521 0.04131 -3.08979 D22 -3.13347 0.00063 0.00456 0.00500 0.01090 -3.12257 D23 0.00579 0.00058 0.00325 0.01476 0.01897 0.02476 D24 0.00220 0.00002 0.00123 -0.01294 -0.01167 -0.00947 D25 3.14146 -0.00003 -0.00007 -0.00318 -0.00360 3.13786 D26 3.13323 -0.00050 -0.00470 -0.00481 -0.00801 3.12522 D27 -0.00667 -0.00046 -0.00375 -0.01147 -0.01422 -0.02089 D28 -0.00197 -0.00001 -0.00111 0.01404 0.01280 0.01082 D29 3.14131 0.00003 -0.00016 0.00738 0.00659 -3.13529 D30 -0.00172 -0.00005 -0.00097 0.00776 0.00695 0.00523 D31 3.14035 0.00000 -0.00070 0.00808 0.00737 -3.13547 D32 -3.14129 0.00001 0.00017 -0.00074 -0.00013 -3.14141 D33 0.00078 0.00005 0.00044 -0.00041 0.00029 0.00107 D34 0.00049 0.00004 0.00027 0.00094 0.00102 0.00151 D35 3.14151 0.00003 -0.00005 0.00116 0.00107 -3.14061 D36 3.14156 -0.00001 -0.00002 0.00060 0.00064 -3.14099 D37 -0.00060 -0.00002 -0.00034 0.00082 0.00068 0.00008 D38 0.00093 -0.00001 0.00052 -0.00936 -0.00868 -0.00775 D39 3.14069 -0.00004 -0.00051 -0.00203 -0.00230 3.13839 D40 -3.14015 0.00000 0.00081 -0.00954 -0.00869 3.13435 D41 -0.00039 -0.00002 -0.00022 -0.00221 -0.00231 -0.00270 Item Value Threshold Converged? Maximum Force 0.028981 0.000450 NO RMS Force 0.007452 0.000300 NO Maximum Displacement 0.228808 0.001800 NO RMS Displacement 0.061077 0.001200 NO Predicted change in Energy=-9.345568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022396 0.026240 -0.040270 2 6 0 0.034159 -0.000045 1.517044 3 7 0 1.374642 -0.084915 2.078520 4 1 0 1.856755 -0.926915 1.776478 5 1 0 1.942426 0.714923 1.813481 6 1 0 -0.442564 0.906046 1.904372 7 1 0 -0.537873 -0.860521 1.883292 8 6 0 -1.418420 0.129954 -0.577402 9 6 0 -2.027812 1.187510 -1.201221 10 7 0 -3.325371 0.797786 -1.485074 11 6 0 -3.524947 -0.438661 -1.056215 12 7 0 -2.387529 -0.857607 -0.499754 13 1 0 -2.246085 -1.768119 -0.082541 14 1 0 -4.428385 -1.024630 -1.128441 15 1 0 -4.010237 1.377597 -1.951218 16 1 0 -1.661012 2.165828 -1.469470 17 1 0 0.455814 -0.880136 -0.431606 18 1 0 0.534935 0.888643 -0.415613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558563 0.000000 3 N 2.540343 1.455800 0.000000 4 H 2.782137 2.061128 1.016182 0.000000 5 H 2.787688 2.059256 1.016053 1.644488 0.000000 6 H 2.175370 1.094664 2.077154 2.943292 2.394362 7 H 2.179943 1.096256 2.073016 2.397928 2.939181 8 C 1.499383 2.552174 3.860219 4.169471 4.165789 9 C 2.591920 3.612614 4.894126 5.331730 5.007451 10 N 3.686785 4.575554 5.963933 6.361347 6.215868 11 C 3.676430 4.413760 5.827321 6.101250 6.281566 12 N 2.566352 3.266108 4.625850 4.816636 5.154844 13 H 2.857674 3.299132 4.540157 4.582234 5.225325 14 H 4.658453 5.287974 6.696476 6.924672 7.229674 15 H 4.623933 5.503079 6.882925 7.323119 7.074340 16 H 3.050494 4.060034 5.183558 5.698765 5.086026 17 H 1.096971 2.179355 2.788791 2.615427 3.129640 18 H 1.093270 2.185339 2.805998 3.138267 2.641982 6 7 8 9 10 6 H 0.000000 7 H 1.769262 0.000000 8 C 2.777376 2.794891 0.000000 9 C 3.498135 3.991062 1.370743 0.000000 10 N 4.450915 4.676111 2.215024 1.384239 0.000000 11 C 4.480446 4.212039 2.233840 2.215146 1.323840 12 N 3.559941 3.016644 1.385812 2.191793 2.142598 13 H 3.788360 2.757937 2.128990 3.167781 3.117022 14 H 5.367702 4.922758 3.270565 3.265212 2.159867 15 H 5.274109 5.636483 3.187710 2.128059 1.011193 16 H 3.801904 4.654164 2.235939 1.078706 2.154501 17 H 3.074788 2.519236 2.134078 3.322028 4.268791 18 H 2.517566 3.081469 2.101756 2.697068 4.006740 11 12 13 14 15 11 C 0.000000 12 N 1.333748 0.000000 13 H 2.085903 1.011488 0.000000 14 H 1.079248 2.142017 2.531624 0.000000 15 H 2.082145 3.120266 4.061984 2.573422 0.000000 16 H 3.229303 3.257197 4.212105 4.237178 2.524331 17 H 4.053578 2.844248 2.865417 4.935773 5.229932 18 H 4.319114 3.405475 3.860491 5.366868 4.822421 16 17 18 16 H 0.000000 17 H 3.851754 0.000000 18 H 2.750272 1.770620 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 -1.096329 0.328225 0.621176 2 6 0 -2.034636 -0.208657 -0.501525 3 7 0 -3.457555 -0.067687 -0.228065 4 1 0 -3.730458 -0.567094 0.613803 5 1 0 -3.721947 0.906870 -0.115373 6 1 0 -1.811012 0.320338 -1.433429 7 1 0 -1.828320 -1.272938 -0.664366 8 6 0 0.359257 0.178825 0.293917 9 6 0 1.278780 1.146778 -0.016696 10 7 0 2.479004 0.502078 -0.261520 11 6 0 2.321948 -0.804678 -0.119132 12 7 0 1.047735 -1.020956 0.210248 13 1 0 0.638134 -1.930059 0.380149 14 1 0 3.066793 -1.576166 -0.240735 15 1 0 3.341092 0.968354 -0.510323 16 1 0 1.191503 2.220053 -0.080482 17 1 0 -1.318895 -0.199206 1.556924 18 1 0 -1.285299 1.392847 0.782759 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4320767 1.0172815 0.9355261 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 371.0238227657 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= 1.22D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999865 0.015381 -0.000327 0.005768 Ang= 1.88 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) = -360.573233832 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.007298715 -0.003953222 0.001014417 2 6 0.008863631 0.000036606 0.001744396 3 7 -0.006484106 0.000151086 -0.001530380 4 1 0.001034184 -0.000558783 0.000050778 5 1 0.000953486 0.000626384 0.000278692 6 1 -0.001249689 -0.000382705 0.000722156 7 1 -0.001336473 0.000339140 0.001140284 8 6 0.008812020 0.010218724 -0.002482327 9 6 -0.001835542 -0.001844534 -0.000073504 10 7 0.003431408 0.008065762 -0.001563734 11 6 -0.008214096 -0.011451774 0.002423588 12 7 0.005678111 0.000130679 0.001496152 13 1 -0.001304820 -0.002665939 0.000276153 14 1 -0.001494746 0.001851092 -0.001210409 15 1 -0.003385972 -0.000206254 -0.001088530 16 1 0.001092764 -0.000495316 0.000227770 17 1 0.001185929 0.000574022 -0.000955830 18 1 0.001552627 -0.000434966 -0.000469673 ------------------------------------------------------------------- Cartesian Forces: Max 0.011451774 RMS 0.003734422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008005531 RMS 0.001907650 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= -8.68D-03 DEPred=-9.35D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 8.4853D-01 7.9723D-01 Trust test= 9.29D-01 RLast= 2.66D-01 DXMaxT set to 7.97D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00925 0.01368 Eigenvalues --- 0.01368 0.01368 0.01368 0.01522 0.01614 Eigenvalues --- 0.03402 0.03744 0.03920 0.05175 0.05262 Eigenvalues --- 0.09322 0.09620 0.12822 0.12987 0.14438 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16045 Eigenvalues --- 0.21346 0.22011 0.22345 0.22667 0.23858 Eigenvalues --- 0.28255 0.28582 0.29849 0.34769 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34834 0.36915 Eigenvalues --- 0.37204 0.37230 0.37230 0.37506 0.38378 Eigenvalues --- 0.41625 0.41903 0.58914 RFO step: Lambda=-1.35478945D-03 EMin= 2.29993920D-03 Quartic linear search produced a step of 0.06156. Iteration 1 RMS(Cart)= 0.02452287 RMS(Int)= 0.00033600 Iteration 2 RMS(Cart)= 0.00050469 RMS(Int)= 0.00008729 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94526 0.00247 0.00076 0.00939 0.01014 2.95540 R2 2.83342 -0.00162 -0.00269 -0.00600 -0.00869 2.82473 R3 2.07297 0.00038 0.00039 0.00123 0.00162 2.07459 R4 2.06598 0.00061 0.00027 0.00179 0.00206 2.06804 R5 2.75106 -0.00462 -0.00378 -0.01633 -0.02011 2.73095 R6 2.06861 0.00048 0.00032 0.00145 0.00177 2.07038 R7 2.07162 0.00081 0.00040 0.00246 0.00286 2.07448 R8 1.92031 0.00094 -0.00249 0.00152 -0.00097 1.91933 R9 1.92006 0.00095 -0.00250 0.00156 -0.00094 1.91912 R10 2.59033 0.00047 -0.00141 -0.00189 -0.00333 2.58700 R11 2.61881 0.00502 -0.00116 0.01091 0.00972 2.62853 R12 2.61583 0.00284 -0.00182 0.00583 0.00402 2.61986 R13 2.03846 -0.00013 -0.00044 -0.00069 -0.00113 2.03732 R14 2.50169 0.00801 -0.00409 0.01814 0.01408 2.51577 R15 1.91088 0.00268 -0.00271 0.00626 0.00354 1.91442 R16 2.52042 0.00528 -0.00430 0.01218 0.00789 2.52831 R17 2.03948 0.00033 -0.00043 0.00070 0.00028 2.03976 R18 1.91143 0.00233 -0.00267 0.00527 0.00260 1.91404 A1 1.97458 0.00078 0.00167 0.00790 0.00951 1.98409 A2 1.90361 0.00030 -0.00016 0.00408 0.00385 1.90746 A3 1.91543 -0.00045 -0.00002 -0.00340 -0.00345 1.91198 A4 1.91266 -0.00020 0.00021 0.00242 0.00257 1.91522 A5 1.87244 0.00029 -0.00056 0.00419 0.00362 1.87606 A6 1.88290 -0.00081 -0.00125 -0.01649 -0.01775 1.86516 A7 2.00399 0.00192 0.00248 0.01360 0.01600 2.01998 A8 1.90053 -0.00032 -0.00066 -0.00015 -0.00087 1.89965 A9 1.90511 -0.00013 -0.00060 0.00213 0.00145 1.90657 A10 1.88892 -0.00041 0.00015 -0.00024 -0.00014 1.88879 A11 1.88164 -0.00051 -0.00011 -0.00025 -0.00044 1.88120 A12 1.87995 -0.00069 -0.00142 -0.01718 -0.01862 1.86133 A13 1.95037 0.00099 0.00230 0.00802 0.01021 1.96058 A14 1.94771 0.00087 0.00221 0.00724 0.00933 1.95704 A15 1.88558 -0.00067 -0.00036 -0.00010 -0.00066 1.88492 A16 2.25277 0.00647 0.00522 0.02815 0.03338 2.28614 A17 2.19166 -0.00597 -0.00466 -0.02326 -0.02788 2.16378 A18 1.83839 -0.00050 -0.00058 -0.00515 -0.00586 1.83253 A19 1.86799 0.00181 -0.00057 0.00602 0.00534 1.87333 A20 2.29391 -0.00211 -0.00022 -0.01080 -0.01101 2.28290 A21 2.12127 0.00029 0.00080 0.00485 0.00565 2.12692 A22 1.91542 0.00035 0.00017 0.00319 0.00334 1.91876 A23 2.17483 0.00207 0.00294 0.01299 0.01594 2.19078 A24 2.19293 -0.00242 -0.00311 -0.01619 -0.01929 2.17364 A25 1.87546 -0.00323 0.00104 -0.01342 -0.01241 1.86305 A26 2.22890 -0.00109 -0.00331 -0.01058 -0.01388 2.21502 A27 2.17883 0.00432 0.00227 0.02400 0.02627 2.20510 A28 1.92746 0.00157 -0.00006 0.00968 0.00952 1.93698 A29 2.17342 0.00096 0.00351 0.00631 0.00982 2.18324 A30 2.18230 -0.00253 -0.00345 -0.01593 -0.01938 2.16292 D1 -3.12998 0.00000 0.00011 0.00784 0.00797 -3.12201 D2 -1.00939 0.00053 0.00149 0.01674 0.01824 -0.99115 D3 1.03861 -0.00055 -0.00098 -0.00275 -0.00372 1.03489 D4 1.01977 -0.00049 -0.00116 -0.00357 -0.00473 1.01504 D5 3.14037 0.00004 0.00022 0.00533 0.00554 -3.13728 D6 -1.09482 -0.00104 -0.00224 -0.01417 -0.01643 -1.11125 D7 -1.03949 0.00057 0.00047 0.01599 0.01646 -1.02303 D8 1.08111 0.00111 0.00185 0.02488 0.02673 1.10784 D9 3.12911 0.00003 -0.00061 0.00539 0.00476 3.13387 D10 1.90804 -0.00034 -0.00029 -0.02107 -0.02138 1.88667 D11 -1.19977 -0.00016 0.00133 -0.00912 -0.00777 -1.20754 D12 -2.24678 0.00044 0.00077 -0.00865 -0.00788 -2.25465 D13 0.92860 0.00062 0.00239 0.00329 0.00572 0.93432 D14 -0.20692 -0.00046 -0.00092 -0.02460 -0.02555 -0.23247 D15 2.96845 -0.00029 0.00070 -0.01266 -0.01195 2.95650 D16 -1.04744 -0.00019 -0.00071 0.01576 0.01500 -1.03244 D17 1.06601 0.00026 0.00178 0.02636 0.02820 1.09421 D18 3.10884 -0.00076 -0.00160 0.00694 0.00528 3.11411 D19 -1.06090 -0.00030 0.00089 0.01754 0.01847 -1.04243 D20 1.07995 0.00054 0.00005 0.02737 0.02739 1.10733 D21 -3.08979 0.00099 0.00254 0.03797 0.04058 -3.04921 D22 -3.12257 0.00066 0.00067 0.03468 0.03562 -3.08696 D23 0.02476 0.00039 0.00117 0.01862 0.02006 0.04482 D24 -0.00947 0.00040 -0.00072 0.02417 0.02343 0.01396 D25 3.13786 0.00013 -0.00022 0.00812 0.00787 -3.13745 D26 3.12522 -0.00043 -0.00049 -0.03622 -0.03642 3.08880 D27 -0.02089 -0.00022 -0.00088 -0.02118 -0.02169 -0.04258 D28 0.01082 -0.00044 0.00079 -0.02727 -0.02659 -0.01577 D29 -3.13529 -0.00023 0.00041 -0.01223 -0.01186 3.13604 D30 0.00523 -0.00023 0.00043 -0.01363 -0.01325 -0.00802 D31 -3.13547 -0.00015 0.00045 -0.00995 -0.00954 3.13818 D32 -3.14141 0.00000 -0.00001 0.00044 0.00055 -3.14086 D33 0.00107 0.00007 0.00002 0.00411 0.00426 0.00533 D34 0.00151 -0.00004 0.00006 -0.00337 -0.00331 -0.00180 D35 -3.14061 0.00008 0.00007 0.00374 0.00375 -3.13685 D36 -3.14099 -0.00012 0.00004 -0.00707 -0.00696 3.13524 D37 0.00008 0.00001 0.00004 0.00004 0.00011 0.00019 D38 -0.00775 0.00031 -0.00053 0.01928 0.01878 0.01103 D39 3.13839 0.00009 -0.00014 0.00407 0.00417 -3.14063 D40 3.13435 0.00019 -0.00053 0.01243 0.01178 -3.13706 D41 -0.00270 -0.00003 -0.00014 -0.00278 -0.00283 -0.00553 Item Value Threshold Converged? Maximum Force 0.008006 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.086260 0.001800 NO RMS Displacement 0.024526 0.001200 NO Predicted change in Energy=-7.372946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016774 0.021999 -0.051942 2 6 0 0.037704 0.001683 1.510907 3 7 0 1.357709 -0.092197 2.091644 4 1 0 1.850241 -0.930183 1.797072 5 1 0 1.935877 0.709684 1.859128 6 1 0 -0.441045 0.909854 1.893483 7 1 0 -0.553115 -0.845656 1.882447 8 6 0 -1.400734 0.146673 -0.602841 9 6 0 -2.029654 1.192977 -1.222376 10 7 0 -3.336063 0.801054 -1.470787 11 6 0 -3.526826 -0.443303 -1.037754 12 7 0 -2.363747 -0.853505 -0.519079 13 1 0 -2.217671 -1.769923 -0.113201 14 1 0 -4.438841 -1.017608 -1.096874 15 1 0 -4.045819 1.368575 -1.918525 16 1 0 -1.666929 2.170628 -1.496130 17 1 0 0.457404 -0.887561 -0.443197 18 1 0 0.564381 0.869789 -0.427611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563930 0.000000 3 N 2.548962 1.445158 0.000000 4 H 2.794860 2.058046 1.015667 0.000000 5 H 2.817436 2.055622 1.015556 1.643273 0.000000 6 H 2.180131 1.095600 2.068548 2.940242 2.385583 7 H 2.186858 1.097767 2.064634 2.406356 2.935081 8 C 1.494784 2.560870 3.863459 4.181870 4.184644 9 C 2.606298 3.628220 4.910054 5.355227 5.045263 10 N 3.692929 4.572942 5.959892 6.369759 6.236187 11 C 3.675431 4.404493 5.811634 6.098043 6.289867 12 N 2.548137 3.258704 4.609197 4.809171 5.156180 13 H 2.838782 3.295911 4.523212 4.571893 5.224029 14 H 4.661259 5.280050 6.680046 6.923519 7.235918 15 H 4.640109 5.504958 6.885741 7.338492 7.105314 16 H 3.070064 4.080730 5.209696 5.729806 5.135399 17 H 1.097827 2.187562 2.805097 2.638297 3.168244 18 H 1.094357 2.188344 2.810949 3.137284 2.671294 6 7 8 9 10 6 H 0.000000 7 H 1.759119 0.000000 8 C 2.781201 2.807104 0.000000 9 C 3.508904 3.997014 1.368983 0.000000 10 N 4.439738 4.658394 2.219694 1.386368 0.000000 11 C 4.466008 4.187174 2.248886 2.225538 1.331290 12 N 3.553403 3.007620 1.390959 2.189596 2.142128 13 H 3.790037 2.758193 2.140204 3.169289 3.115086 14 H 5.351608 4.899468 3.290852 3.272096 2.159504 15 H 5.266519 5.616867 3.196959 2.140182 1.013067 16 H 3.818614 4.664047 2.228276 1.078106 2.159256 17 H 3.081880 2.536045 2.132559 3.334849 4.277588 18 H 2.529815 3.086733 2.101257 2.732237 4.038119 11 12 13 14 15 11 C 0.000000 12 N 1.337925 0.000000 13 H 2.080530 1.012866 0.000000 14 H 1.079394 2.160276 2.543067 0.000000 15 H 2.080388 3.118567 4.056044 2.554103 0.000000 16 H 3.240673 3.253546 4.212333 4.243553 2.545747 17 H 4.052771 2.822377 2.836104 4.941399 5.248406 18 H 4.339869 3.398830 3.847954 5.389101 4.870889 16 17 18 16 H 0.000000 17 H 3.869622 0.000000 18 H 2.795113 1.760673 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 -1.094296 0.332602 0.630817 2 6 0 -2.034902 -0.203125 -0.497959 3 7 0 -3.452353 -0.078453 -0.245427 4 1 0 -3.739186 -0.569938 0.595851 5 1 0 -3.741260 0.891060 -0.156364 6 1 0 -1.805294 0.324819 -1.430103 7 1 0 -1.818120 -1.264437 -0.676047 8 6 0 0.360294 0.205363 0.310885 9 6 0 1.295122 1.152387 -0.010608 10 7 0 2.480540 0.486966 -0.282664 11 6 0 2.310044 -0.824604 -0.130852 12 7 0 1.036447 -1.007872 0.235764 13 1 0 0.626840 -1.915256 0.422238 14 1 0 3.053183 -1.595184 -0.268851 15 1 0 3.352880 0.925284 -0.553227 16 1 0 1.217028 2.225682 -0.075812 17 1 0 -1.315287 -0.195015 1.567838 18 1 0 -1.300787 1.392750 0.807074 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3615353 1.0169376 0.9366923 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 370.6741430682 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= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.003085 0.000160 0.001053 Ang= 0.37 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) = -360.573979742 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.001131676 -0.001206412 -0.000576099 2 6 0.000468736 0.000039791 0.001619144 3 7 -0.001107080 0.000125711 -0.001106940 4 1 0.000790060 -0.001077635 0.000066281 5 1 0.000811801 0.000986730 0.000114925 6 1 -0.000595385 0.000078663 -0.000318975 7 1 -0.000793378 0.000007001 -0.000334275 8 6 0.002457217 0.001388415 -0.001958569 9 6 -0.003250870 0.000522150 0.000845981 10 7 0.001294596 0.002247164 -0.000858966 11 6 0.001459772 -0.001857633 0.000101411 12 7 -0.001123290 -0.001412351 0.002582656 13 1 0.000297301 -0.001016171 0.000634255 14 1 -0.000213942 0.000276465 -0.000353547 15 1 -0.000680231 0.000513364 -0.000520459 16 1 0.000296348 0.000324330 -0.000025583 17 1 0.000157099 0.000094954 -0.000117577 18 1 0.000862920 -0.000034536 0.000206336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250870 RMS 0.001081447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404579 RMS 0.000685539 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 2 3 4 DE= -7.46D-04 DEPred=-7.37D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.3408D+00 4.1716D-01 Trust test= 1.01D+00 RLast= 1.39D-01 DXMaxT set to 7.97D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.00237 0.00902 0.01364 Eigenvalues --- 0.01368 0.01368 0.01389 0.01589 0.01794 Eigenvalues --- 0.03206 0.03611 0.03831 0.05001 0.05230 Eigenvalues --- 0.09426 0.09741 0.12330 0.13106 0.13495 Eigenvalues --- 0.15999 0.16000 0.16001 0.16027 0.16143 Eigenvalues --- 0.20116 0.22002 0.22096 0.22709 0.25307 Eigenvalues --- 0.28305 0.28655 0.30293 0.34751 0.34813 Eigenvalues --- 0.34813 0.34813 0.34820 0.34857 0.36839 Eigenvalues --- 0.37228 0.37230 0.37248 0.38165 0.38272 Eigenvalues --- 0.41521 0.43042 0.56796 RFO step: Lambda=-4.36101624D-04 EMin= 2.31110642D-03 Quartic linear search produced a step of 0.04759. Iteration 1 RMS(Cart)= 0.02038132 RMS(Int)= 0.00029159 Iteration 2 RMS(Cart)= 0.00035561 RMS(Int)= 0.00016513 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95540 0.00002 0.00048 0.00321 0.00370 2.95910 R2 2.82473 -0.00058 -0.00041 -0.00551 -0.00592 2.81881 R3 2.07459 0.00003 0.00008 0.00072 0.00080 2.07539 R4 2.06804 0.00036 0.00010 0.00166 0.00175 2.06979 R5 2.73095 0.00008 -0.00096 -0.00669 -0.00765 2.72331 R6 2.07038 0.00021 0.00008 0.00121 0.00129 2.07167 R7 2.07448 0.00031 0.00014 0.00180 0.00194 2.07642 R8 1.91933 0.00125 -0.00005 0.00125 0.00121 1.92054 R9 1.91912 0.00122 -0.00004 0.00115 0.00111 1.92023 R10 2.58700 0.00156 -0.00016 0.00089 0.00071 2.58771 R11 2.62853 0.00148 0.00046 0.00463 0.00503 2.63356 R12 2.61986 -0.00124 0.00019 -0.00392 -0.00369 2.61617 R13 2.03732 0.00040 -0.00005 0.00048 0.00043 2.03776 R14 2.51577 0.00240 0.00067 0.00518 0.00590 2.52167 R15 1.91442 0.00099 0.00017 0.00139 0.00156 1.91598 R16 2.52831 0.00018 0.00038 -0.00097 -0.00060 2.52771 R17 2.03976 0.00005 0.00001 -0.00021 -0.00019 2.03956 R18 1.91404 0.00122 0.00012 0.00180 0.00192 1.91596 A1 1.98409 -0.00111 0.00045 -0.00132 -0.00087 1.98322 A2 1.90746 0.00045 0.00018 0.00175 0.00192 1.90938 A3 1.91198 -0.00016 -0.00016 -0.00271 -0.00288 1.90910 A4 1.91522 0.00023 0.00012 0.00113 0.00125 1.91647 A5 1.87606 0.00095 0.00017 0.00819 0.00836 1.88442 A6 1.86516 -0.00031 -0.00084 -0.00743 -0.00828 1.85687 A7 2.01998 -0.00081 0.00076 0.00237 0.00312 2.02310 A8 1.89965 -0.00016 -0.00004 -0.00394 -0.00400 1.89565 A9 1.90657 -0.00022 0.00007 -0.00284 -0.00280 1.90377 A10 1.88879 0.00065 -0.00001 0.00460 0.00460 1.89339 A11 1.88120 0.00080 -0.00002 0.00658 0.00655 1.88775 A12 1.86133 -0.00020 -0.00089 -0.00754 -0.00846 1.85287 A13 1.96058 0.00059 0.00049 0.00936 0.00977 1.97035 A14 1.95704 0.00043 0.00044 0.00807 0.00844 1.96548 A15 1.88492 -0.00022 -0.00003 0.00266 0.00249 1.88741 A16 2.28614 0.00182 0.00159 0.01750 0.01894 2.30509 A17 2.16378 -0.00236 -0.00133 -0.01901 -0.02037 2.14341 A18 1.83253 0.00052 -0.00028 -0.00003 -0.00094 1.83159 A19 1.87333 0.00023 0.00025 0.00216 0.00198 1.87530 A20 2.28290 -0.00030 -0.00052 -0.00450 -0.00505 2.27784 A21 2.12692 0.00007 0.00027 0.00263 0.00287 2.12979 A22 1.91876 -0.00043 0.00016 -0.00082 -0.00087 1.91788 A23 2.19078 0.00023 0.00076 0.00655 0.00741 2.19819 A24 2.17364 0.00020 -0.00092 -0.00572 -0.00653 2.16711 A25 1.86305 0.00094 -0.00059 0.00117 0.00029 1.86334 A26 2.21502 -0.00095 -0.00066 -0.00985 -0.01042 2.20460 A27 2.20510 0.00001 0.00125 0.00877 0.01011 2.21521 A28 1.93698 -0.00125 0.00045 -0.00138 -0.00155 1.93543 A29 2.18324 0.00047 0.00047 0.00517 0.00555 2.18879 A30 2.16292 0.00079 -0.00092 -0.00339 -0.00440 2.15852 D1 -3.12201 -0.00013 0.00038 -0.00173 -0.00135 -3.12336 D2 -0.99115 0.00003 0.00087 0.00290 0.00376 -0.98739 D3 1.03489 -0.00042 -0.00018 -0.00985 -0.01002 1.02487 D4 1.01504 0.00002 -0.00022 -0.00358 -0.00380 1.01124 D5 -3.13728 0.00017 0.00026 0.00106 0.00131 -3.13597 D6 -1.11125 -0.00028 -0.00078 -0.01170 -0.01247 -1.12372 D7 -1.02303 0.00023 0.00078 0.00593 0.00671 -1.01632 D8 1.10784 0.00039 0.00127 0.01056 0.01182 1.11965 D9 3.13387 -0.00007 0.00023 -0.00219 -0.00196 3.13191 D10 1.88667 -0.00031 -0.00102 -0.04114 -0.04217 1.84450 D11 -1.20754 0.00010 -0.00037 0.00878 0.00842 -1.19912 D12 -2.25465 -0.00034 -0.00037 -0.03896 -0.03934 -2.29399 D13 0.93432 0.00007 0.00027 0.01097 0.01125 0.94557 D14 -0.23247 -0.00006 -0.00122 -0.04266 -0.04388 -0.27636 D15 2.95650 0.00034 -0.00057 0.00727 0.00671 2.96321 D16 -1.03244 -0.00024 0.00071 -0.00379 -0.00311 -1.03555 D17 1.09421 0.00022 0.00134 0.01249 0.01386 1.10807 D18 3.11411 0.00003 0.00025 -0.00386 -0.00365 3.11047 D19 -1.04243 0.00049 0.00088 0.01242 0.01333 -1.02910 D20 1.10733 -0.00047 0.00130 -0.00075 0.00052 1.10786 D21 -3.04921 -0.00002 0.00193 0.01553 0.01750 -3.03171 D22 -3.08696 -0.00039 0.00169 -0.01215 -0.00992 -3.09688 D23 0.04482 0.00015 0.00095 0.02249 0.02378 0.06860 D24 0.01396 -0.00081 0.00112 -0.05552 -0.05444 -0.04048 D25 -3.13745 -0.00026 0.00037 -0.02089 -0.02074 3.12500 D26 3.08880 0.00068 -0.00173 0.02682 0.02569 3.11450 D27 -0.04258 0.00003 -0.00103 -0.01499 -0.01561 -0.05819 D28 -0.01577 0.00094 -0.00127 0.06526 0.06389 0.04813 D29 3.13604 0.00029 -0.00056 0.02344 0.02259 -3.12456 D30 -0.00802 0.00045 -0.00063 0.02936 0.02882 0.02080 D31 3.13818 0.00040 -0.00045 0.02687 0.02648 -3.11853 D32 -3.14086 -0.00003 0.00003 -0.00146 -0.00135 3.14097 D33 0.00533 -0.00008 0.00020 -0.00395 -0.00370 0.00164 D34 -0.00180 0.00012 -0.00016 0.01122 0.01101 0.00920 D35 -3.13685 -0.00007 0.00018 -0.00427 -0.00397 -3.14083 D36 3.13524 0.00018 -0.00033 0.01371 0.01335 -3.13460 D37 0.00019 -0.00001 0.00001 -0.00177 -0.00163 -0.00144 D38 0.01103 -0.00067 0.00089 -0.04799 -0.04698 -0.03595 D39 -3.14063 -0.00003 0.00020 -0.00669 -0.00646 3.13610 D40 -3.13706 -0.00049 0.00056 -0.03271 -0.03198 3.11415 D41 -0.00553 0.00015 -0.00013 0.00859 0.00854 0.00301 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.053886 0.001800 NO RMS Displacement 0.020383 0.001200 NO Predicted change in Energy=-2.248223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014435 0.018954 -0.062277 2 6 0 0.039145 0.008579 1.502658 3 7 0 1.351840 -0.100732 2.087199 4 1 0 1.839689 -0.947447 1.807994 5 1 0 1.945377 0.693876 1.866165 6 1 0 -0.431809 0.925867 1.874976 7 1 0 -0.573002 -0.823372 1.877465 8 6 0 -1.393894 0.158578 -0.612387 9 6 0 -2.044210 1.208989 -1.203035 10 7 0 -3.338765 0.797966 -1.470987 11 6 0 -3.514943 -0.454102 -1.044440 12 7 0 -2.356966 -0.842323 -0.498939 13 1 0 -2.208036 -1.756935 -0.087524 14 1 0 -4.422393 -1.033457 -1.120280 15 1 0 -4.057174 1.351464 -1.924311 16 1 0 -1.690160 2.192579 -1.467614 17 1 0 0.449434 -0.898233 -0.449245 18 1 0 0.586398 0.852728 -0.441053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565887 0.000000 3 N 2.549761 1.441113 0.000000 4 H 2.805285 2.061353 1.016307 0.000000 5 H 2.831126 2.058031 1.016141 1.645751 0.000000 6 H 2.179367 1.096282 2.068900 2.945080 2.388495 7 H 2.187261 1.098793 2.066692 2.416878 2.940136 8 C 1.491651 2.559202 3.859283 4.187792 4.192910 9 C 2.614861 3.619686 4.906543 5.366674 5.059855 10 N 3.693574 4.569023 5.955679 6.372956 6.250566 11 C 3.666331 4.396967 5.798069 6.087023 6.293216 12 N 2.533756 3.236012 4.581845 4.790084 5.144296 13 H 2.822464 3.270403 4.488334 4.542283 5.203288 14 H 4.653711 5.279296 6.670807 6.913455 7.242308 15 H 4.646126 5.507021 6.889014 7.347659 7.129569 16 H 3.083452 4.072207 5.210541 5.748844 5.155320 17 H 1.098248 2.191020 2.807827 2.651483 3.183360 18 H 1.095286 2.188626 2.808388 3.141589 2.682408 6 7 8 9 10 6 H 0.000000 7 H 1.754930 0.000000 8 C 2.775124 2.799545 0.000000 9 C 3.486280 3.972962 1.369357 0.000000 10 N 4.434210 4.635764 2.220030 1.384417 0.000000 11 C 4.464641 4.162800 2.249643 2.225776 1.334412 12 N 3.531033 2.971562 1.393621 2.191221 2.144610 13 H 3.768794 2.721407 2.146508 3.172997 3.117697 14 H 5.360528 4.883484 3.294041 3.269735 2.156700 15 H 5.268680 5.596684 3.199559 2.143026 1.013891 16 H 3.789580 4.640427 2.226286 1.078334 2.159365 17 H 3.083169 2.542550 2.131038 3.350648 4.274517 18 H 2.531024 3.086915 2.105412 2.761818 4.058407 11 12 13 14 15 11 C 0.000000 12 N 1.337609 0.000000 13 H 2.078718 1.013882 0.000000 14 H 1.079291 2.165314 2.548212 0.000000 15 H 2.080446 3.120111 4.056506 2.543167 0.000000 16 H 3.242504 3.254780 4.215626 4.241821 2.553195 17 H 4.033335 2.807396 2.816089 4.919682 5.248473 18 H 4.346594 3.397049 3.839816 5.395093 4.900158 16 17 18 16 H 0.000000 17 H 3.894619 0.000000 18 H 2.834033 1.756329 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 -1.090616 0.329152 0.642592 2 6 0 -2.029988 -0.189409 -0.497879 3 7 0 -3.444862 -0.082246 -0.245978 4 1 0 -3.738989 -0.593887 0.581422 5 1 0 -3.752425 0.881274 -0.148109 6 1 0 -1.798355 0.358995 -1.418441 7 1 0 -1.797556 -1.243540 -0.703136 8 6 0 0.361132 0.217042 0.318736 9 6 0 1.298724 1.152752 -0.028404 10 7 0 2.484039 0.481164 -0.274589 11 6 0 2.303146 -0.831521 -0.117140 12 7 0 1.019070 -1.007007 0.213845 13 1 0 0.602799 -1.914642 0.389553 14 1 0 3.051129 -1.599399 -0.242656 15 1 0 3.366622 0.907198 -0.534430 16 1 0 1.224151 2.226141 -0.099675 17 1 0 -1.308072 -0.216404 1.570618 18 1 0 -1.311409 1.382786 0.844482 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3638642 1.0200400 0.9394024 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 370.8230545673 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= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002225 0.000279 0.000715 Ang= -0.27 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) = -360.573912908 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 0.001851054 0.000748320 -0.000442096 2 6 -0.001974886 0.000157385 0.000686174 3 7 0.001123685 -0.000102867 -0.000080640 4 1 -0.000043271 -0.000470869 0.000007828 5 1 0.000002747 0.000453325 -0.000016975 6 1 0.000170624 0.000115008 -0.000377574 7 1 0.000153774 -0.000115438 -0.000382449 8 6 -0.001684362 0.000562773 0.005121186 9 6 0.000440338 -0.000245403 -0.003132993 10 7 -0.000697537 -0.000792547 0.000609477 11 6 0.000441552 0.002593990 0.001822628 12 7 -0.000895006 -0.003018739 -0.003755743 13 1 0.001071566 -0.000289311 -0.000312986 14 1 0.000068914 -0.000396529 0.000426491 15 1 0.000345022 0.000717146 -0.000171379 16 1 0.000114866 0.000141866 -0.000476542 17 1 -0.000501135 -0.000045979 0.000140168 18 1 0.000012056 -0.000012131 0.000335424 ------------------------------------------------------------------- Cartesian Forces: Max 0.005121186 RMS 0.001282640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941237 RMS 0.000544862 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 2 3 4 5 DE= 6.68D-05 DEPred=-2.25D-04 R=-2.97D-01 Trust test=-2.97D-01 RLast= 1.53D-01 DXMaxT set to 3.99D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00231 0.00234 0.00237 0.01037 0.01348 Eigenvalues --- 0.01368 0.01368 0.01421 0.01582 0.02698 Eigenvalues --- 0.03561 0.03699 0.03809 0.05041 0.05227 Eigenvalues --- 0.09106 0.09496 0.11177 0.13136 0.13355 Eigenvalues --- 0.15994 0.15997 0.16001 0.16030 0.16150 Eigenvalues --- 0.19182 0.21937 0.22034 0.22664 0.25652 Eigenvalues --- 0.28298 0.28683 0.30222 0.34751 0.34812 Eigenvalues --- 0.34813 0.34813 0.34820 0.34861 0.36771 Eigenvalues --- 0.37226 0.37230 0.37240 0.37813 0.38584 Eigenvalues --- 0.41412 0.43226 0.53568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.16960877D-04. DidBck=T Rises=T En-DIIS coefs: 0.46693 0.53307 Iteration 1 RMS(Cart)= 0.01175622 RMS(Int)= 0.00012743 Iteration 2 RMS(Cart)= 0.00016111 RMS(Int)= 0.00006028 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95910 -0.00018 -0.00197 0.00144 -0.00053 2.95857 R2 2.81881 0.00062 0.00316 -0.00246 0.00069 2.81951 R3 2.07539 -0.00022 -0.00042 0.00014 -0.00029 2.07510 R4 2.06979 -0.00012 -0.00094 0.00091 -0.00002 2.06977 R5 2.72331 0.00096 0.00408 -0.00217 0.00191 2.72522 R6 2.07167 -0.00011 -0.00069 0.00062 -0.00006 2.07161 R7 2.07642 -0.00013 -0.00103 0.00096 -0.00007 2.07634 R8 1.92054 0.00037 -0.00064 0.00136 0.00072 1.92126 R9 1.92023 0.00036 -0.00059 0.00127 0.00068 1.92091 R10 2.58771 0.00087 -0.00038 0.00160 0.00122 2.58893 R11 2.63356 0.00059 -0.00268 0.00324 0.00055 2.63411 R12 2.61617 -0.00031 0.00197 -0.00348 -0.00151 2.61466 R13 2.03776 0.00028 -0.00023 0.00076 0.00053 2.03829 R14 2.52167 -0.00009 -0.00314 0.00262 -0.00052 2.52115 R15 1.91598 0.00022 -0.00083 0.00098 0.00015 1.91613 R16 2.52771 -0.00019 0.00032 -0.00148 -0.00117 2.52655 R17 2.03956 0.00012 0.00010 -0.00004 0.00007 2.03963 R18 1.91596 0.00029 -0.00102 0.00142 0.00039 1.91635 A1 1.98322 -0.00052 0.00046 -0.00288 -0.00242 1.98080 A2 1.90938 0.00022 -0.00103 0.00097 -0.00006 1.90932 A3 1.90910 -0.00011 0.00154 -0.00188 -0.00034 1.90876 A4 1.91647 -0.00011 -0.00066 -0.00062 -0.00129 1.91518 A5 1.88442 0.00045 -0.00446 0.00725 0.00279 1.88721 A6 1.85687 0.00012 0.00442 -0.00281 0.00161 1.85848 A7 2.02310 -0.00077 -0.00166 -0.00115 -0.00281 2.02029 A8 1.89565 -0.00002 0.00213 -0.00335 -0.00120 1.89445 A9 1.90377 0.00001 0.00149 -0.00254 -0.00104 1.90273 A10 1.89339 0.00037 -0.00245 0.00400 0.00154 1.89493 A11 1.88775 0.00035 -0.00349 0.00542 0.00192 1.88967 A12 1.85287 0.00014 0.00451 -0.00251 0.00201 1.85489 A13 1.97035 -0.00014 -0.00521 0.00594 0.00077 1.97112 A14 1.96548 -0.00020 -0.00450 0.00488 0.00042 1.96589 A15 1.88741 0.00029 -0.00133 0.00306 0.00180 1.88921 A16 2.30509 -0.00062 -0.01010 0.01004 -0.00002 2.30507 A17 2.14341 0.00054 0.01086 -0.01038 0.00048 2.14389 A18 1.83159 0.00014 0.00050 0.00091 0.00139 1.83298 A19 1.87530 -0.00011 -0.00105 0.00077 -0.00024 1.87507 A20 2.27784 0.00016 0.00269 -0.00222 0.00053 2.27837 A21 2.12979 -0.00004 -0.00153 0.00140 -0.00007 2.12972 A22 1.91788 -0.00009 0.00047 -0.00101 -0.00054 1.91734 A23 2.19819 -0.00071 -0.00395 0.00189 -0.00206 2.19613 A24 2.16711 0.00079 0.00348 -0.00089 0.00258 2.16970 A25 1.86334 0.00076 -0.00016 0.00283 0.00262 1.86596 A26 2.20460 0.00016 0.00555 -0.00542 0.00011 2.20471 A27 2.21521 -0.00092 -0.00539 0.00267 -0.00274 2.21247 A28 1.93543 -0.00061 0.00083 -0.00286 -0.00201 1.93342 A29 2.18879 -0.00053 -0.00296 0.00136 -0.00153 2.18727 A30 2.15852 0.00117 0.00234 0.00154 0.00396 2.16248 D1 -3.12336 -0.00018 0.00072 -0.00448 -0.00376 -3.12712 D2 -0.98739 -0.00025 -0.00201 -0.00265 -0.00465 -0.99204 D3 1.02487 -0.00009 0.00534 -0.00880 -0.00347 1.02140 D4 1.01124 0.00017 0.00203 -0.00237 -0.00034 1.01090 D5 -3.13597 0.00009 -0.00070 -0.00054 -0.00124 -3.13721 D6 -1.12372 0.00025 0.00665 -0.00669 -0.00005 -1.12377 D7 -1.01632 -0.00003 -0.00358 0.00152 -0.00205 -1.01837 D8 1.11965 -0.00011 -0.00630 0.00335 -0.00294 1.11671 D9 3.13191 0.00005 0.00105 -0.00280 -0.00176 3.13015 D10 1.84450 0.00046 0.02248 -0.01043 0.01205 1.85655 D11 -1.19912 -0.00051 -0.00449 -0.01935 -0.02384 -1.22296 D12 -2.29399 0.00029 0.02097 -0.01168 0.00929 -2.28470 D13 0.94557 -0.00068 -0.00600 -0.02060 -0.02660 0.91897 D14 -0.27636 0.00062 0.02339 -0.01133 0.01207 -0.26429 D15 2.96321 -0.00035 -0.00357 -0.02025 -0.02383 2.93938 D16 -1.03555 -0.00008 0.00166 -0.00658 -0.00491 -1.04046 D17 1.10807 0.00004 -0.00739 0.00581 -0.00159 1.10648 D18 3.11047 0.00020 0.00194 -0.00453 -0.00256 3.10791 D19 -1.02910 0.00032 -0.00711 0.00787 0.00075 -1.02834 D20 1.10786 -0.00034 -0.00028 -0.00646 -0.00673 1.10113 D21 -3.03171 -0.00022 -0.00933 0.00594 -0.00342 -3.03512 D22 -3.09688 0.00071 0.00529 0.00156 0.00659 -3.09029 D23 0.06860 -0.00009 -0.01268 0.00374 -0.00911 0.05949 D24 -0.04048 0.00158 0.02902 0.00871 0.03779 -0.00270 D25 3.12500 0.00078 0.01105 0.01090 0.02208 -3.13611 D26 3.11450 -0.00124 -0.01370 -0.00572 -0.01969 3.09481 D27 -0.05819 -0.00011 0.00832 -0.00401 0.00409 -0.05410 D28 0.04813 -0.00194 -0.03406 -0.01322 -0.04721 0.00092 D29 -3.12456 -0.00081 -0.01204 -0.01151 -0.02343 3.13520 D30 0.02080 -0.00078 -0.01536 -0.00173 -0.01714 0.00366 D31 -3.11853 -0.00062 -0.01411 0.00116 -0.01300 -3.13153 D32 3.14097 -0.00005 0.00072 -0.00375 -0.00306 3.13792 D33 0.00164 0.00011 0.00197 -0.00086 0.00109 0.00273 D34 0.00920 -0.00042 -0.00587 -0.00637 -0.01224 -0.00304 D35 -3.14083 0.00020 0.00212 0.00378 0.00583 -3.13500 D36 -3.13460 -0.00058 -0.00712 -0.00920 -0.01632 3.13227 D37 -0.00144 0.00005 0.00087 0.00095 0.00175 0.00031 D38 -0.03595 0.00148 0.02504 0.01227 0.03725 0.00130 D39 3.13610 0.00040 0.00344 0.01059 0.01399 -3.13310 D40 3.11415 0.00084 0.01705 0.00208 0.01906 3.13320 D41 0.00301 -0.00023 -0.00455 0.00041 -0.00421 -0.00120 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.063040 0.001800 NO RMS Displacement 0.011762 0.001200 NO Predicted change in Energy=-2.107772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014897 0.020882 -0.059163 2 6 0 0.036376 0.013356 1.505587 3 7 0 1.350364 -0.099940 2.088952 4 1 0 1.833675 -0.951251 1.814487 5 1 0 1.947574 0.691464 1.864679 6 1 0 -0.431073 0.933902 1.874161 7 1 0 -0.579422 -0.816009 1.880029 8 6 0 -1.395215 0.159647 -0.608330 9 6 0 -2.042415 1.205843 -1.211255 10 7 0 -3.340989 0.800119 -1.463247 11 6 0 -3.516061 -0.451095 -1.034603 12 7 0 -2.350198 -0.851616 -0.517017 13 1 0 -2.193579 -1.771903 -0.120883 14 1 0 -4.424873 -1.029233 -1.103626 15 1 0 -4.060493 1.356914 -1.910943 16 1 0 -1.687011 2.187402 -1.482619 17 1 0 0.446354 -0.898516 -0.443574 18 1 0 0.587980 0.853014 -0.438271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565608 0.000000 3 N 2.548123 1.442122 0.000000 4 H 2.805855 2.063049 1.016686 0.000000 5 H 2.828805 2.059479 1.016503 1.647424 0.000000 6 H 2.178199 1.096248 2.070865 2.947278 2.390989 7 H 2.186216 1.098754 2.068931 2.417772 2.942519 8 C 1.492018 2.557244 3.857579 4.186868 4.191997 9 C 2.615776 3.622793 4.909928 5.369567 5.064185 10 N 3.693447 4.565037 5.952900 6.370870 6.249464 11 C 3.665024 4.391821 5.793272 6.081705 6.289879 12 N 2.534663 3.245742 4.588055 4.790681 5.150186 13 H 2.822153 3.287135 4.498707 4.542895 5.211505 14 H 4.652046 5.272354 6.664045 6.905858 7.237382 15 H 4.645527 5.501106 6.884690 7.344908 7.127062 16 H 3.084802 4.077489 5.216676 5.754762 5.162601 17 H 1.098097 2.190621 2.805111 2.650713 3.179580 18 H 1.095275 2.188122 2.806459 3.143573 2.679212 6 7 8 9 10 6 H 0.000000 7 H 1.756198 0.000000 8 C 2.773410 2.794522 0.000000 9 C 3.491443 3.972943 1.370005 0.000000 10 N 4.429876 4.627701 2.219713 1.383620 0.000000 11 C 4.460525 4.153564 2.247822 2.224473 1.334137 12 N 3.548077 2.980394 1.393910 2.193133 2.145984 13 H 3.795789 2.742788 2.146131 3.174702 3.119902 14 H 5.354582 4.871874 3.292048 3.268524 2.156539 15 H 5.261050 5.586674 3.199056 2.141267 1.013972 16 H 3.796922 4.642698 2.227401 1.078615 2.158836 17 H 3.082131 2.541290 2.130312 3.348378 4.274232 18 H 2.528311 3.085933 2.107780 2.764230 4.060809 11 12 13 14 15 11 C 0.000000 12 N 1.336992 0.000000 13 H 2.080475 1.014091 0.000000 14 H 1.079327 2.163315 2.548728 0.000000 15 H 2.081652 3.121817 4.059456 2.545237 0.000000 16 H 3.241575 3.256967 4.217468 4.241022 2.550802 17 H 4.031158 2.797909 2.799318 4.917479 5.248982 18 H 4.347351 3.397772 3.837707 5.395761 4.902140 16 17 18 16 H 0.000000 17 H 3.892782 0.000000 18 H 2.836694 1.757255 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 -1.091714 0.326740 0.641015 2 6 0 -2.029154 -0.185281 -0.503610 3 7 0 -3.444613 -0.082306 -0.247510 4 1 0 -3.737647 -0.604592 0.574073 5 1 0 -3.753731 0.880046 -0.139786 6 1 0 -1.798464 0.372310 -1.418834 7 1 0 -1.793177 -1.237149 -0.716092 8 6 0 0.360064 0.215016 0.315472 9 6 0 1.301525 1.153687 -0.015378 10 7 0 2.481419 0.481638 -0.281094 11 6 0 2.298840 -0.831349 -0.130587 12 7 0 1.023640 -1.007850 0.230328 13 1 0 0.609731 -1.913976 0.420054 14 1 0 3.044258 -1.600103 -0.265931 15 1 0 3.361705 0.909724 -0.545627 16 1 0 1.229316 2.228207 -0.075401 17 1 0 -1.308203 -0.226433 1.564567 18 1 0 -1.314277 1.378715 0.849440 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3419051 1.0201421 0.9399131 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 370.7926619451 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= 1.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001511 -0.000028 -0.000037 Ang= -0.17 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) = -360.574105421 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 0.001310887 0.000456808 -0.000591323 2 6 -0.001074853 0.000049847 0.000377354 3 7 0.000631612 -0.000057335 0.000050840 4 1 -0.000227206 -0.000058718 -0.000021020 5 1 -0.000187925 0.000098603 -0.000011455 6 1 0.000245555 0.000021288 -0.000119017 7 1 0.000285273 -0.000003800 -0.000138387 8 6 0.000107277 -0.000686898 -0.000071076 9 6 0.000486067 0.000327209 0.000013469 10 7 -0.000647511 -0.000822850 0.000417614 11 6 -0.000085719 0.000550713 -0.001100617 12 7 -0.001134095 -0.000128773 0.000324510 13 1 0.000481407 0.000117070 0.000258997 14 1 0.000044840 -0.000324803 0.000174926 15 1 0.000136012 0.000460342 0.000016323 16 1 -0.000009655 0.000093251 0.000056041 17 1 -0.000245282 -0.000045102 0.000141301 18 1 -0.000116684 -0.000046852 0.000221519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310887 RMS 0.000433139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610160 RMS 0.000206890 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 2 3 4 5 6 DE= -1.93D-04 DEPred=-2.11D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 6.7039D-01 3.0881D-01 Trust test= 9.13D-01 RLast= 1.03D-01 DXMaxT set to 3.99D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00228 0.00232 0.00237 0.01032 0.01350 Eigenvalues --- 0.01368 0.01372 0.01465 0.01618 0.03020 Eigenvalues --- 0.03595 0.03811 0.04619 0.05221 0.05254 Eigenvalues --- 0.09251 0.09679 0.12214 0.13117 0.14331 Eigenvalues --- 0.15927 0.15999 0.16000 0.16011 0.16090 Eigenvalues --- 0.19168 0.21814 0.22038 0.22580 0.25433 Eigenvalues --- 0.28270 0.28764 0.30199 0.34791 0.34811 Eigenvalues --- 0.34813 0.34813 0.34827 0.34848 0.36545 Eigenvalues --- 0.37228 0.37230 0.37264 0.37572 0.38531 Eigenvalues --- 0.41274 0.43586 0.52125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.35039022D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97885 0.04199 -0.02084 Iteration 1 RMS(Cart)= 0.00631297 RMS(Int)= 0.00002266 Iteration 2 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95857 0.00013 0.00009 -0.00010 -0.00001 2.95856 R2 2.81951 0.00050 -0.00014 0.00211 0.00197 2.82147 R3 2.07510 -0.00011 0.00002 -0.00038 -0.00036 2.07474 R4 2.06977 -0.00018 0.00004 -0.00054 -0.00050 2.06927 R5 2.72522 0.00021 -0.00020 0.00173 0.00153 2.72675 R6 2.07161 -0.00013 0.00003 -0.00041 -0.00038 2.07123 R7 2.07634 -0.00020 0.00004 -0.00063 -0.00059 2.07576 R8 1.92126 -0.00005 0.00001 0.00016 0.00017 1.92143 R9 1.92091 -0.00003 0.00001 0.00021 0.00022 1.92113 R10 2.58893 0.00004 -0.00001 0.00036 0.00036 2.58929 R11 2.63411 0.00040 0.00009 0.00054 0.00063 2.63474 R12 2.61466 0.00052 -0.00004 0.00114 0.00109 2.61576 R13 2.03829 0.00007 -0.00000 0.00023 0.00022 2.03851 R14 2.52115 -0.00020 0.00013 -0.00049 -0.00036 2.52080 R15 1.91613 0.00015 0.00003 0.00047 0.00050 1.91663 R16 2.52655 0.00033 0.00001 0.00089 0.00090 2.52745 R17 2.03963 0.00013 -0.00001 0.00033 0.00032 2.03995 R18 1.91635 0.00007 0.00003 0.00031 0.00035 1.91670 A1 1.98080 -0.00032 0.00003 -0.00185 -0.00182 1.97898 A2 1.90932 0.00008 0.00004 -0.00024 -0.00020 1.90912 A3 1.90876 -0.00004 -0.00005 -0.00014 -0.00019 1.90857 A4 1.91518 0.00002 0.00005 -0.00078 -0.00073 1.91446 A5 1.88721 0.00020 0.00012 0.00071 0.00083 1.88804 A6 1.85848 0.00009 -0.00021 0.00261 0.00240 1.86088 A7 2.02029 -0.00029 0.00012 -0.00220 -0.00207 2.01822 A8 1.89445 0.00006 -0.00006 0.00041 0.00035 1.89480 A9 1.90273 0.00007 -0.00004 0.00037 0.00033 1.90307 A10 1.89493 0.00005 0.00006 -0.00045 -0.00038 1.89454 A11 1.88967 0.00003 0.00010 -0.00061 -0.00052 1.88915 A12 1.85489 0.00011 -0.00022 0.00293 0.00271 1.85760 A13 1.97112 -0.00025 0.00019 -0.00211 -0.00193 1.96919 A14 1.96589 -0.00021 0.00017 -0.00187 -0.00171 1.96419 A15 1.88921 0.00026 0.00001 0.00101 0.00101 1.89022 A16 2.30507 -0.00045 0.00040 -0.00344 -0.00304 2.30203 A17 2.14389 0.00061 -0.00043 0.00370 0.00327 2.14716 A18 1.83298 -0.00017 -0.00005 -0.00031 -0.00035 1.83263 A19 1.87507 0.00004 0.00005 0.00001 0.00005 1.87511 A20 2.27837 -0.00001 -0.00012 0.00044 0.00031 2.27868 A21 2.12972 -0.00003 0.00006 -0.00039 -0.00033 2.12939 A22 1.91734 0.00009 -0.00001 0.00022 0.00020 1.91755 A23 2.19613 -0.00046 0.00020 -0.00307 -0.00287 2.19326 A24 2.16970 0.00037 -0.00019 0.00284 0.00265 2.17234 A25 1.86596 -0.00008 -0.00005 -0.00017 -0.00024 1.86572 A26 2.20471 0.00040 -0.00022 0.00294 0.00270 2.20741 A27 2.21247 -0.00031 0.00027 -0.00267 -0.00242 2.21005 A28 1.93342 0.00012 0.00001 0.00029 0.00031 1.93372 A29 2.18727 -0.00058 0.00015 -0.00351 -0.00336 2.18390 A30 2.16248 0.00045 -0.00018 0.00322 0.00304 2.16552 D1 -3.12712 -0.00006 0.00005 -0.00145 -0.00140 -3.12851 D2 -0.99204 -0.00015 0.00018 -0.00326 -0.00308 -0.99512 D3 1.02140 0.00005 -0.00014 0.00064 0.00050 1.02190 D4 1.01090 0.00008 -0.00007 0.00104 0.00097 1.01187 D5 -3.13721 -0.00001 0.00005 -0.00077 -0.00072 -3.13793 D6 -1.12377 0.00019 -0.00026 0.00312 0.00286 -1.12090 D7 -1.01837 -0.00004 0.00018 -0.00188 -0.00169 -1.02006 D8 1.11671 -0.00014 0.00031 -0.00369 -0.00338 1.11333 D9 3.13015 0.00006 -0.00000 0.00021 0.00021 3.13035 D10 1.85655 -0.00009 -0.00113 -0.00828 -0.00941 1.84714 D11 -1.22296 0.00003 0.00068 -0.00720 -0.00653 -1.22949 D12 -2.28470 -0.00019 -0.00102 -0.01048 -0.01150 -2.29620 D13 0.91897 -0.00008 0.00080 -0.00941 -0.00861 0.91037 D14 -0.26429 0.00003 -0.00117 -0.00740 -0.00857 -0.27286 D15 2.93938 0.00015 0.00064 -0.00633 -0.00568 2.93370 D16 -1.04046 0.00000 0.00004 0.00102 0.00106 -1.03940 D17 1.10648 -0.00001 0.00032 -0.00072 -0.00039 1.10608 D18 3.10791 0.00009 -0.00002 0.00238 0.00236 3.11026 D19 -1.02834 0.00008 0.00026 0.00064 0.00090 -1.02744 D20 1.10113 -0.00008 0.00015 -0.00051 -0.00036 1.10077 D21 -3.03512 -0.00009 0.00044 -0.00226 -0.00182 -3.03694 D22 -3.09029 0.00000 -0.00035 0.00507 0.00472 -3.08557 D23 0.05949 -0.00005 0.00069 -0.00235 -0.00167 0.05781 D24 -0.00270 -0.00007 -0.00193 0.00427 0.00234 -0.00036 D25 -3.13611 -0.00013 -0.00090 -0.00316 -0.00406 -3.14017 D26 3.09481 0.00013 0.00095 0.00117 0.00211 3.09692 D27 -0.05410 0.00000 -0.00041 0.00055 0.00014 -0.05396 D28 0.00092 0.00023 0.00233 0.00214 0.00446 0.00538 D29 3.13520 0.00011 0.00097 0.00152 0.00249 3.13768 D30 0.00366 -0.00010 0.00096 -0.00937 -0.00841 -0.00475 D31 -3.13153 -0.00006 0.00083 -0.00643 -0.00561 -3.13714 D32 3.13792 -0.00005 0.00004 -0.00271 -0.00268 3.13524 D33 0.00273 -0.00001 -0.00010 0.00023 0.00012 0.00285 D34 -0.00304 0.00025 0.00049 0.01056 0.01105 0.00801 D35 -3.13500 0.00001 -0.00021 0.00098 0.00076 -3.13424 D36 3.13227 0.00020 0.00062 0.00765 0.00827 3.14054 D37 0.00031 -0.00004 -0.00007 -0.00194 -0.00203 -0.00172 D38 0.00130 -0.00030 -0.00177 -0.00787 -0.00964 -0.00834 D39 -3.13310 -0.00017 -0.00043 -0.00724 -0.00766 -3.14076 D40 3.13320 -0.00005 -0.00107 0.00180 0.00071 3.13391 D41 -0.00120 0.00007 0.00027 0.00244 0.00270 0.00150 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.022386 0.001800 NO RMS Displacement 0.006317 0.001200 NO Predicted change in Energy=-1.677031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013582 0.017413 -0.059337 2 6 0 0.035457 0.017661 1.505499 3 7 0 1.350305 -0.095815 2.088895 4 1 0 1.830408 -0.949669 1.816371 5 1 0 1.948042 0.693765 1.859143 6 1 0 -0.428733 0.941623 1.869010 7 1 0 -0.580908 -0.809288 1.883422 8 6 0 -1.394959 0.154805 -0.609016 9 6 0 -2.041282 1.204143 -1.207836 10 7 0 -3.341838 0.801798 -1.458198 11 6 0 -3.516056 -0.453573 -1.042130 12 7 0 -2.351622 -0.855651 -0.521312 13 1 0 -2.193537 -1.776315 -0.126170 14 1 0 -4.424308 -1.032747 -1.112475 15 1 0 -4.060665 1.365330 -1.899097 16 1 0 -1.686039 2.187633 -1.472818 17 1 0 0.445213 -0.905304 -0.438151 18 1 0 0.590200 0.847169 -0.441436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565604 0.000000 3 N 2.547137 1.442932 0.000000 4 H 2.802468 2.062575 1.016777 0.000000 5 H 2.825948 2.059165 1.016618 1.648194 0.000000 6 H 2.178310 1.096047 2.071137 2.946774 2.389684 7 H 2.186231 1.098443 2.069021 2.416330 2.941997 8 C 1.493060 2.556574 3.857202 4.183940 4.190219 9 C 2.615138 3.617012 4.905221 5.364207 5.057821 10 N 3.694504 4.561194 5.950108 6.367304 6.244938 11 C 3.668111 4.396103 5.797653 6.082912 6.292069 12 N 2.538128 3.250967 4.592907 4.791970 5.153092 13 H 2.823851 3.293799 4.504377 4.544111 5.214925 14 H 4.654722 5.276992 6.668790 6.906989 7.240041 15 H 4.645480 5.494152 6.878781 7.339527 7.118983 16 H 3.083002 4.067272 5.207622 5.746897 5.151713 17 H 1.097907 2.190329 2.803645 2.646432 3.176959 18 H 1.095010 2.187780 2.805273 3.140770 2.675804 6 7 8 9 10 6 H 0.000000 7 H 1.757571 0.000000 8 C 2.773677 2.793636 0.000000 9 C 3.483706 3.967678 1.370193 0.000000 10 N 4.424482 4.624365 2.220371 1.384200 0.000000 11 C 4.466863 4.159384 2.248725 2.224958 1.333949 12 N 3.555465 2.986691 1.394244 2.193257 2.146024 13 H 3.805584 2.752122 2.144783 3.174321 3.120827 14 H 5.362089 4.878222 3.292523 3.269799 2.157967 15 H 5.250627 5.580781 3.199323 2.140498 1.014235 16 H 3.781689 4.633271 2.227840 1.078733 2.159265 17 H 3.081868 2.540048 2.130554 3.350349 4.277435 18 H 2.526917 3.085500 2.109101 2.763964 4.061624 11 12 13 14 15 11 C 0.000000 12 N 1.337469 0.000000 13 H 2.082711 1.014274 0.000000 14 H 1.079496 2.162605 2.549907 0.000000 15 H 2.083123 3.122799 4.061942 2.549860 0.000000 16 H 3.241979 3.257290 4.217097 4.242501 2.548871 17 H 4.032432 2.798512 2.796247 4.917640 5.252911 18 H 4.349035 3.400043 3.838132 5.397191 4.901409 16 17 18 16 H 0.000000 17 H 3.896027 0.000000 18 H 2.835817 1.758463 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 -1.093375 0.318598 0.645428 2 6 0 -2.028219 -0.180333 -0.507068 3 7 0 -3.444468 -0.080828 -0.249405 4 1 0 -3.735272 -0.613067 0.566677 5 1 0 -3.752170 0.880685 -0.129716 6 1 0 -1.798028 0.389607 -1.414537 7 1 0 -1.792361 -1.229546 -0.730897 8 6 0 0.359525 0.209581 0.319199 9 6 0 1.296857 1.153440 -0.009384 10 7 0 2.478419 0.486634 -0.283774 11 6 0 2.303749 -0.826938 -0.130673 12 7 0 1.028091 -1.010426 0.226893 13 1 0 0.614709 -1.917943 0.412039 14 1 0 3.050320 -1.594124 -0.269843 15 1 0 3.354083 0.921660 -0.553287 16 1 0 1.219896 2.227847 -0.067624 17 1 0 -1.310323 -0.246813 1.561203 18 1 0 -1.316375 1.367940 0.864977 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3340832 1.0198627 0.9400837 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 370.7311694489 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= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.003158 0.000003 -0.000501 Ang= -0.37 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) = -360.574116572 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 0.000174064 -0.000000915 -0.000400483 2 6 -0.000202772 -0.000017484 0.000270410 3 7 0.000176322 0.000012249 -0.000051131 4 1 -0.000087094 0.000076250 0.000034071 5 1 -0.000084830 -0.000071023 0.000023329 6 1 0.000067156 -0.000010321 -0.000037131 7 1 0.000077024 0.000021566 -0.000049290 8 6 0.000060413 -0.000058976 -0.000212614 9 6 -0.000029732 0.000253546 0.000683841 10 7 0.000010246 -0.000572533 -0.000647254 11 6 -0.000104990 0.000522316 0.000583832 12 7 -0.000212537 -0.000147423 -0.000250779 13 1 0.000126103 0.000086464 -0.000085859 14 1 0.000032997 -0.000053031 0.000074867 15 1 0.000165781 -0.000012341 -0.000099908 16 1 -0.000035179 -0.000001271 0.000039527 17 1 -0.000046748 -0.000007101 0.000076395 18 1 -0.000086223 -0.000019973 0.000048177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683841 RMS 0.000218014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365245 RMS 0.000096163 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 2 3 4 5 6 7 DE= -1.12D-05 DEPred=-1.68D-05 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 6.7039D-01 1.0136D-01 Trust test= 6.65D-01 RLast= 3.38D-02 DXMaxT set to 3.99D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00200 0.00232 0.00237 0.01030 0.01356 Eigenvalues --- 0.01366 0.01369 0.01589 0.03003 0.03476 Eigenvalues --- 0.03612 0.03951 0.04604 0.05070 0.05255 Eigenvalues --- 0.09113 0.09657 0.12035 0.12574 0.13103 Eigenvalues --- 0.15210 0.16000 0.16001 0.16002 0.16109 Eigenvalues --- 0.19025 0.21451 0.22048 0.22582 0.25501 Eigenvalues --- 0.28343 0.28678 0.30520 0.34626 0.34812 Eigenvalues --- 0.34813 0.34813 0.34825 0.34872 0.36624 Eigenvalues --- 0.37213 0.37230 0.37231 0.38037 0.38433 Eigenvalues --- 0.41239 0.44377 0.55224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.88686436D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26427 0.00646 -0.11472 -0.15601 Iteration 1 RMS(Cart)= 0.00637255 RMS(Int)= 0.00002281 Iteration 2 RMS(Cart)= 0.00002350 RMS(Int)= 0.00001370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95856 0.00019 0.00043 0.00031 0.00075 2.95931 R2 2.82147 -0.00004 -0.00022 0.00124 0.00102 2.82250 R3 2.07474 -0.00004 -0.00005 -0.00027 -0.00031 2.07443 R4 2.06927 -0.00008 0.00014 -0.00058 -0.00044 2.06883 R5 2.72675 0.00001 -0.00027 0.00088 0.00060 2.72735 R6 2.07123 -0.00005 0.00008 -0.00040 -0.00031 2.07092 R7 2.07576 -0.00008 0.00013 -0.00061 -0.00048 2.07527 R8 1.92143 -0.00011 0.00043 -0.00049 -0.00007 1.92136 R9 1.92113 -0.00011 0.00042 -0.00044 -0.00003 1.92110 R10 2.58929 -0.00013 0.00054 -0.00041 0.00013 2.58942 R11 2.63474 -0.00002 0.00110 -0.00025 0.00085 2.63559 R12 2.61576 0.00008 -0.00069 0.00147 0.00078 2.61653 R13 2.03851 -0.00002 0.00027 -0.00011 0.00016 2.03867 R14 2.52080 -0.00020 0.00069 -0.00098 -0.00029 2.52051 R15 1.91663 -0.00008 0.00042 -0.00012 0.00029 1.91692 R16 2.52745 -0.00012 -0.00017 0.00057 0.00041 2.52786 R17 2.03995 -0.00000 0.00007 0.00016 0.00023 2.04019 R18 1.91670 -0.00009 0.00050 -0.00033 0.00017 1.91687 A1 1.97898 -0.00011 -0.00127 -0.00062 -0.00189 1.97708 A2 1.90912 0.00000 0.00023 -0.00032 -0.00009 1.90903 A3 1.90857 0.00002 -0.00059 0.00016 -0.00043 1.90813 A4 1.91446 0.00005 -0.00035 0.00001 -0.00034 1.91411 A5 1.88804 0.00002 0.00228 -0.00118 0.00110 1.88914 A6 1.86088 0.00003 -0.00022 0.00213 0.00190 1.86278 A7 2.01822 -0.00000 -0.00082 -0.00064 -0.00146 2.01676 A8 1.89480 -0.00001 -0.00086 0.00074 -0.00012 1.89468 A9 1.90307 -0.00000 -0.00063 0.00071 0.00008 1.90314 A10 1.89454 -0.00001 0.00103 -0.00119 -0.00016 1.89438 A11 1.88915 -0.00000 0.00141 -0.00145 -0.00005 1.88911 A12 1.85760 0.00003 -0.00006 0.00207 0.00200 1.85960 A13 1.96919 -0.00004 0.00122 -0.00216 -0.00095 1.96825 A14 1.96419 -0.00002 0.00098 -0.00177 -0.00080 1.96338 A15 1.89022 0.00004 0.00114 0.00007 0.00120 1.89142 A16 2.30203 -0.00000 0.00215 -0.00315 -0.00100 2.30102 A17 2.14716 0.00002 -0.00218 0.00337 0.00119 2.14835 A18 1.83263 -0.00002 0.00014 -0.00045 -0.00036 1.83227 A19 1.87511 -0.00004 0.00026 -0.00015 0.00006 1.87518 A20 2.27868 0.00004 -0.00056 0.00057 0.00001 2.27870 A21 2.12939 0.00000 0.00034 -0.00043 -0.00009 2.12930 A22 1.91755 0.00003 -0.00023 0.00049 0.00022 1.91777 A23 2.19326 -0.00011 -0.00016 -0.00205 -0.00221 2.19105 A24 2.17234 0.00009 0.00038 0.00165 0.00203 2.17437 A25 1.86572 0.00000 0.00069 -0.00082 -0.00016 1.86556 A26 2.20741 0.00009 -0.00088 0.00264 0.00176 2.20918 A27 2.21005 -0.00009 0.00020 -0.00181 -0.00161 2.20844 A28 1.93372 0.00003 -0.00071 0.00101 0.00026 1.93398 A29 2.18390 -0.00014 -0.00044 -0.00235 -0.00279 2.18111 A30 2.16552 0.00010 0.00119 0.00136 0.00255 2.16807 D1 -3.12851 0.00002 -0.00160 0.00077 -0.00083 -3.12935 D2 -0.99512 -0.00001 -0.00149 -0.00067 -0.00215 -0.99728 D3 1.02190 0.00003 -0.00237 0.00257 0.00020 1.02210 D4 1.01187 0.00002 -0.00043 0.00143 0.00100 1.01286 D5 -3.13793 -0.00000 -0.00032 -0.00001 -0.00033 -3.13825 D6 -1.12090 0.00003 -0.00120 0.00323 0.00203 -1.11887 D7 -1.02006 -0.00002 0.00004 -0.00104 -0.00100 -1.02106 D8 1.11333 -0.00005 0.00015 -0.00247 -0.00232 1.11101 D9 3.13035 -0.00001 -0.00073 0.00076 0.00004 3.13039 D10 1.84714 -0.00004 -0.00580 -0.00857 -0.01438 1.83276 D11 -1.22949 0.00000 -0.00687 -0.00333 -0.01020 -1.23969 D12 -2.29620 -0.00007 -0.00666 -0.00941 -0.01607 -2.31227 D13 0.91037 -0.00003 -0.00772 -0.00417 -0.01189 0.89847 D14 -0.27286 -0.00000 -0.00584 -0.00753 -0.01337 -0.28624 D15 2.93370 0.00004 -0.00691 -0.00229 -0.00920 2.92450 D16 -1.03940 -0.00001 -0.00153 0.00092 -0.00061 -1.04001 D17 1.10608 -0.00001 0.00163 -0.00200 -0.00037 1.10571 D18 3.11026 0.00001 -0.00064 0.00133 0.00068 3.11095 D19 -1.02744 0.00002 0.00252 -0.00160 0.00093 -1.02652 D20 1.10077 -0.00002 -0.00184 0.00027 -0.00157 1.09920 D21 -3.03694 -0.00002 0.00133 -0.00265 -0.00132 -3.03826 D22 -3.08557 -0.00017 0.00148 -0.00417 -0.00266 -3.08823 D23 0.05781 0.00004 0.00080 0.00103 0.00186 0.05967 D24 -0.00036 -0.00021 0.00235 -0.00859 -0.00623 -0.00659 D25 -3.14017 0.00001 0.00167 -0.00338 -0.00172 3.14130 D26 3.09692 -0.00004 -0.00076 -0.00281 -0.00354 3.09339 D27 -0.05396 -0.00000 -0.00129 -0.00006 -0.00133 -0.05529 D28 0.00538 -0.00001 -0.00163 0.00136 -0.00028 0.00510 D29 3.13768 0.00003 -0.00216 0.00411 0.00193 3.13961 D30 -0.00475 0.00037 -0.00237 0.01322 0.01086 0.00610 D31 -3.13714 0.00016 -0.00087 0.00371 0.00285 -3.13429 D32 3.13524 0.00017 -0.00175 0.00855 0.00681 -3.14114 D33 0.00285 -0.00004 -0.00025 -0.00096 -0.00119 0.00165 D34 0.00801 -0.00036 0.00132 -0.01219 -0.01087 -0.00286 D35 -3.13424 -0.00014 0.00116 -0.00747 -0.00630 -3.14054 D36 3.14054 -0.00016 -0.00015 -0.00285 -0.00299 3.13755 D37 -0.00172 0.00006 -0.00032 0.00188 0.00159 -0.00013 D38 -0.00834 0.00023 0.00021 0.00669 0.00690 -0.00144 D39 -3.14076 0.00019 0.00076 0.00399 0.00475 -3.13601 D40 3.13391 0.00001 0.00036 0.00195 0.00233 3.13624 D41 0.00150 -0.00003 0.00091 -0.00074 0.00017 0.00167 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.028935 0.001800 NO RMS Displacement 0.006375 0.001200 NO Predicted change in Energy=-9.424379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012502 0.014022 -0.060231 2 6 0 0.034851 0.022217 1.505030 3 7 0 1.349838 -0.092518 2.088658 4 1 0 1.826122 -0.949754 1.820213 5 1 0 1.949490 0.694142 1.854000 6 1 0 -0.425531 0.950032 1.863028 7 1 0 -0.583527 -0.801247 1.886513 8 6 0 -1.394492 0.151984 -0.609695 9 6 0 -2.042497 1.205207 -1.199969 10 7 0 -3.341435 0.801191 -1.458187 11 6 0 -3.516991 -0.454124 -1.043007 12 7 0 -2.351144 -0.859557 -0.527427 13 1 0 -2.189954 -1.781820 -0.137063 14 1 0 -4.425043 -1.033873 -1.113090 15 1 0 -4.058755 1.367828 -1.897915 16 1 0 -1.688610 2.191251 -1.457506 17 1 0 0.442804 -0.912443 -0.433585 18 1 0 0.593474 0.840442 -0.445404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565998 0.000000 3 N 2.546575 1.443252 0.000000 4 H 2.800977 2.062212 1.016741 0.000000 5 H 2.824227 2.058909 1.016602 1.648865 0.000000 6 H 2.178448 1.095882 2.071172 2.946347 2.388783 7 H 2.186446 1.098187 2.069073 2.415131 2.941670 8 C 1.493600 2.555762 3.856454 4.182181 4.188788 9 C 2.615111 3.609967 4.899704 5.360184 5.052116 10 N 3.695363 4.559250 5.948686 6.365324 6.243070 11 C 3.669666 4.397155 5.798630 6.082149 6.292342 12 N 2.539814 3.255975 4.596685 4.792609 5.155640 13 H 2.823517 3.301632 4.509735 4.544461 5.218210 14 H 4.655868 5.278307 6.669827 6.905679 7.240464 15 H 4.645647 5.490748 6.875918 7.336718 7.115456 16 H 3.082539 4.056063 5.198370 5.741315 5.142293 17 H 1.097740 2.190489 2.802980 2.644724 3.175573 18 H 1.094776 2.187634 2.804277 3.139625 2.673470 6 7 8 9 10 6 H 0.000000 7 H 1.758549 0.000000 8 C 2.773107 2.792376 0.000000 9 C 3.472988 3.959902 1.370260 0.000000 10 N 4.422117 4.621783 2.220809 1.384610 0.000000 11 C 4.469208 4.160263 2.249472 2.225343 1.333795 12 N 3.563267 2.992486 1.394692 2.193360 2.145944 13 H 3.817928 2.763510 2.143768 3.173933 3.121414 14 H 5.365562 4.879443 3.293008 3.270712 2.158879 15 H 5.245909 5.577095 3.199388 2.139830 1.014390 16 H 3.763236 4.621549 2.227981 1.078816 2.159652 17 H 3.081761 2.539404 2.130652 3.353880 4.278646 18 H 2.525716 3.085176 2.110207 2.766001 4.063345 11 12 13 14 15 11 C 0.000000 12 N 1.337684 0.000000 13 H 2.084356 1.014365 0.000000 14 H 1.079620 2.162046 2.551014 0.000000 15 H 2.084199 3.123366 4.063656 2.553093 0.000000 16 H 3.242344 3.257519 4.216659 4.243597 2.547464 17 H 4.032546 2.796023 2.788397 4.916544 5.254325 18 H 4.350741 3.401102 3.836510 5.398553 4.902158 16 17 18 16 H 0.000000 17 H 3.901828 0.000000 18 H 2.838476 1.759388 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 -1.094341 0.310559 0.650297 2 6 0 -2.027225 -0.174585 -0.510183 3 7 0 -3.443859 -0.079540 -0.251164 4 1 0 -3.733406 -0.623371 0.557646 5 1 0 -3.751472 0.880303 -0.118663 6 1 0 -1.797488 0.408420 -1.409228 7 1 0 -1.790497 -1.220543 -0.746713 8 6 0 0.359032 0.205626 0.322368 9 6 0 1.292077 1.153001 -0.008571 10 7 0 2.477340 0.490898 -0.280443 11 6 0 2.305648 -0.823967 -0.136705 12 7 0 1.031864 -1.012218 0.225834 13 1 0 0.619533 -1.920434 0.410392 14 1 0 3.052635 -1.589918 -0.281308 15 1 0 3.350806 0.931591 -0.548461 16 1 0 1.211018 2.227205 -0.066523 17 1 0 -1.311064 -0.267757 1.557829 18 1 0 -1.318628 1.356718 0.882206 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3278694 1.0198389 0.9404542 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 370.7015004524 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= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003130 0.000009 -0.000384 Ang= -0.36 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) = -360.574118930 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 -0.000607519 -0.000176365 -0.000030408 2 6 0.000391792 -0.000077003 0.000035602 3 7 -0.000140408 0.000051341 -0.000009674 4 1 0.000047933 0.000133454 0.000041009 5 1 0.000028354 -0.000155877 0.000024133 6 1 -0.000070937 -0.000020179 0.000032318 7 1 -0.000070368 0.000032826 0.000021132 8 6 -0.000185577 0.000185241 -0.000105647 9 6 0.000067738 -0.000254552 -0.000182465 10 7 -0.000060584 0.000340435 0.000424682 11 6 0.000399211 -0.000226350 -0.000190236 12 7 0.000302097 0.000272827 0.000235981 13 1 -0.000223037 0.000105598 -0.000113570 14 1 0.000071217 0.000083582 -0.000129153 15 1 0.000052122 -0.000217947 0.000140277 16 1 -0.000039964 -0.000101381 -0.000094382 17 1 0.000079190 0.000023400 0.000003572 18 1 -0.000041258 0.000000949 -0.000103172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607519 RMS 0.000182968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389007 RMS 0.000119824 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 2 3 4 5 6 7 8 DE= -2.36D-06 DEPred=-9.42D-06 R= 2.50D-01 Trust test= 2.50D-01 RLast= 3.92D-02 DXMaxT set to 3.99D-01 ITU= 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00175 0.00232 0.00238 0.01047 0.01359 Eigenvalues --- 0.01368 0.01422 0.01632 0.03016 0.03620 Eigenvalues --- 0.03864 0.04578 0.04910 0.05253 0.05340 Eigenvalues --- 0.09088 0.09653 0.11915 0.13085 0.13197 Eigenvalues --- 0.15220 0.16000 0.16001 0.16005 0.16237 Eigenvalues --- 0.18655 0.21736 0.22129 0.22691 0.25507 Eigenvalues --- 0.28476 0.28830 0.30554 0.34622 0.34812 Eigenvalues --- 0.34813 0.34813 0.34842 0.34897 0.36908 Eigenvalues --- 0.37224 0.37230 0.37329 0.37784 0.38480 Eigenvalues --- 0.41262 0.44594 0.53121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-8.46199390D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67431 0.40238 0.02400 -0.03260 -0.06809 Iteration 1 RMS(Cart)= 0.00135312 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95931 0.00015 -0.00004 0.00034 0.00030 2.95961 R2 2.82250 -0.00033 -0.00051 -0.00059 -0.00111 2.82139 R3 2.07443 0.00001 0.00010 0.00002 0.00012 2.07454 R4 2.06883 0.00001 0.00022 -0.00009 0.00014 2.06896 R5 2.72735 -0.00004 -0.00041 -0.00021 -0.00061 2.72674 R6 2.07092 0.00002 0.00015 -0.00003 0.00013 2.07104 R7 2.07527 0.00002 0.00024 -0.00006 0.00017 2.07545 R8 1.92136 -0.00010 0.00019 -0.00046 -0.00027 1.92109 R9 1.92110 -0.00011 0.00017 -0.00046 -0.00029 1.92081 R10 2.58942 -0.00019 0.00016 -0.00050 -0.00034 2.58907 R11 2.63559 -0.00039 0.00017 -0.00077 -0.00060 2.63498 R12 2.61653 -0.00023 -0.00057 0.00011 -0.00046 2.61608 R13 2.03867 -0.00008 0.00005 -0.00024 -0.00019 2.03847 R14 2.52051 -0.00018 0.00042 -0.00061 -0.00019 2.52031 R15 1.91692 -0.00022 0.00006 -0.00053 -0.00047 1.91645 R16 2.52786 -0.00034 -0.00022 -0.00045 -0.00067 2.52719 R17 2.04019 -0.00010 -0.00006 -0.00015 -0.00021 2.03998 R18 1.91687 -0.00018 0.00014 -0.00053 -0.00039 1.91648 A1 1.97708 0.00015 0.00017 0.00072 0.00090 1.97798 A2 1.90903 -0.00007 0.00014 -0.00015 -0.00001 1.90903 A3 1.90813 0.00005 -0.00010 0.00029 0.00019 1.90832 A4 1.91411 0.00002 0.00001 0.00047 0.00049 1.91460 A5 1.88914 -0.00014 0.00056 -0.00138 -0.00083 1.88832 A6 1.86278 -0.00001 -0.00084 -0.00001 -0.00085 1.86193 A7 2.01676 0.00022 0.00025 0.00094 0.00119 2.01795 A8 1.89468 -0.00006 -0.00033 0.00009 -0.00024 1.89444 A9 1.90314 -0.00006 -0.00029 0.00011 -0.00018 1.90296 A10 1.89438 -0.00006 0.00049 -0.00048 0.00001 1.89440 A11 1.88911 -0.00004 0.00061 -0.00047 0.00014 1.88925 A12 1.85960 -0.00002 -0.00082 -0.00029 -0.00112 1.85849 A13 1.96825 0.00011 0.00090 -0.00004 0.00086 1.96910 A14 1.96338 0.00011 0.00075 0.00008 0.00082 1.96421 A15 1.89142 -0.00013 0.00004 -0.00061 -0.00058 1.89084 A16 2.30102 0.00014 0.00138 -0.00022 0.00116 2.30218 A17 2.14835 -0.00024 -0.00148 0.00014 -0.00133 2.14702 A18 1.83227 0.00010 0.00017 0.00009 0.00025 1.83252 A19 1.87518 -0.00008 0.00009 -0.00025 -0.00016 1.87502 A20 2.27870 0.00009 -0.00027 0.00040 0.00013 2.27883 A21 2.12930 -0.00001 0.00019 -0.00016 0.00003 2.12932 A22 1.91777 -0.00004 -0.00017 0.00007 -0.00010 1.91767 A23 2.19105 0.00016 0.00080 0.00039 0.00119 2.19223 A24 2.17437 -0.00012 -0.00064 -0.00046 -0.00110 2.17327 A25 1.86556 0.00006 0.00032 -0.00014 0.00017 1.86573 A26 2.20918 -0.00012 -0.00107 0.00003 -0.00103 2.20814 A27 2.20844 0.00006 0.00075 0.00011 0.00086 2.20930 A28 1.93398 -0.00003 -0.00037 0.00023 -0.00015 1.93383 A29 2.18111 0.00022 0.00087 0.00067 0.00154 2.18265 A30 2.16807 -0.00018 -0.00050 -0.00090 -0.00140 2.16667 D1 -3.12935 0.00005 -0.00031 0.00160 0.00130 -3.12805 D2 -0.99728 0.00009 0.00025 0.00170 0.00196 -0.99532 D3 1.02210 0.00000 -0.00106 0.00147 0.00041 1.02251 D4 1.01286 -0.00003 -0.00054 0.00060 0.00005 1.01292 D5 -3.13825 0.00001 0.00002 0.00070 0.00071 -3.13754 D6 -1.11887 -0.00008 -0.00130 0.00046 -0.00084 -1.11971 D7 -1.02106 0.00000 0.00045 0.00053 0.00097 -1.02009 D8 1.11101 0.00003 0.00101 0.00063 0.00163 1.11264 D9 3.13039 -0.00005 -0.00031 0.00039 0.00008 3.13047 D10 1.83276 0.00002 0.00230 -0.00054 0.00176 1.83452 D11 -1.23969 -0.00001 0.00099 -0.00093 0.00006 -1.23962 D12 -2.31227 0.00005 0.00261 0.00013 0.00274 -2.30953 D13 0.89847 0.00002 0.00130 -0.00026 0.00104 0.89951 D14 -0.28624 -0.00004 0.00193 -0.00040 0.00153 -0.28471 D15 2.92450 -0.00007 0.00062 -0.00079 -0.00017 2.92433 D16 -1.04001 -0.00001 -0.00042 -0.00111 -0.00154 -1.04155 D17 1.10571 -0.00001 0.00087 -0.00190 -0.00102 1.10469 D18 3.11095 -0.00004 -0.00055 -0.00152 -0.00207 3.10888 D19 -1.02652 -0.00004 0.00075 -0.00230 -0.00155 -1.02807 D20 1.09920 0.00003 -0.00016 -0.00068 -0.00084 1.09836 D21 -3.03826 0.00003 0.00114 -0.00146 -0.00032 -3.03858 D22 -3.08823 0.00009 0.00122 -0.00074 0.00049 -3.08774 D23 0.05967 0.00002 -0.00003 0.00053 0.00050 0.06017 D24 -0.00659 0.00010 0.00231 -0.00040 0.00191 -0.00468 D25 3.14130 0.00004 0.00106 0.00087 0.00192 -3.13996 D26 3.09339 0.00006 0.00108 0.00082 0.00192 3.09530 D27 -0.05529 -0.00002 -0.00021 -0.00036 -0.00056 -0.05585 D28 0.00510 0.00003 0.00003 0.00053 0.00056 0.00566 D29 3.13961 -0.00005 -0.00126 -0.00065 -0.00192 3.13770 D30 0.00610 -0.00021 -0.00394 0.00015 -0.00380 0.00231 D31 -3.13429 -0.00004 -0.00086 0.00130 0.00044 -3.13386 D32 -3.14114 -0.00014 -0.00282 -0.00099 -0.00381 3.13824 D33 0.00165 0.00002 0.00026 0.00017 0.00043 0.00208 D34 -0.00286 0.00022 0.00391 0.00018 0.00409 0.00123 D35 -3.14054 0.00014 0.00243 0.00156 0.00399 -3.13655 D36 3.13755 0.00006 0.00087 -0.00096 -0.00009 3.13746 D37 -0.00013 -0.00002 -0.00061 0.00042 -0.00019 -0.00032 D38 -0.00144 -0.00016 -0.00243 -0.00045 -0.00288 -0.00432 D39 -3.13601 -0.00008 -0.00116 0.00072 -0.00045 -3.13646 D40 3.13624 -0.00007 -0.00096 -0.00182 -0.00279 3.13346 D41 0.00167 0.00001 0.00031 -0.00066 -0.00035 0.00132 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.006023 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-4.229329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013458 0.014076 -0.060192 2 6 0 0.035527 0.021665 1.505180 3 7 0 1.350188 -0.092598 2.088830 4 1 0 1.826966 -0.949850 1.821861 5 1 0 1.950341 0.693485 1.854191 6 1 0 -0.425594 0.948943 1.863828 7 1 0 -0.582906 -0.801798 1.886841 8 6 0 -1.394870 0.153277 -0.609208 9 6 0 -2.042716 1.205615 -1.200811 10 7 0 -3.341910 0.801804 -1.456759 11 6 0 -3.516167 -0.454095 -1.043131 12 7 0 -2.350929 -0.858319 -0.526145 13 1 0 -2.190583 -1.780807 -0.136498 14 1 0 -4.423645 -1.034239 -1.115657 15 1 0 -4.059927 1.366743 -1.896967 16 1 0 -1.688618 2.190856 -1.460693 17 1 0 0.441864 -0.912108 -0.434402 18 1 0 0.592534 0.840329 -0.445903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566156 0.000000 3 N 2.547392 1.442927 0.000000 4 H 2.803290 2.062373 1.016597 0.000000 5 H 2.825414 2.059045 1.016448 1.648277 0.000000 6 H 2.178459 1.095949 2.070950 2.946388 2.389648 7 H 2.186517 1.098279 2.068965 2.415290 2.941816 8 C 1.493015 2.556167 3.856839 4.184162 4.189343 9 C 2.615084 3.611540 4.900908 5.362557 5.053694 10 N 3.694524 4.559471 5.948693 6.366704 6.243560 11 C 3.668014 4.397132 5.798386 6.083011 6.292386 12 N 2.538101 3.255123 4.595943 4.793362 5.155097 13 H 2.822641 3.301451 4.509900 4.546027 5.218450 14 H 4.654323 5.279009 6.670276 6.906973 7.241045 15 H 4.645144 5.491500 6.876452 7.338378 7.116725 16 H 3.083170 4.058875 5.200733 5.744434 5.145153 17 H 1.097802 2.190667 2.804167 2.647764 3.176648 18 H 1.094848 2.187965 2.805221 3.141865 2.675001 6 7 8 9 10 6 H 0.000000 7 H 1.757945 0.000000 8 C 2.772812 2.793154 0.000000 9 C 3.474619 3.961609 1.370079 0.000000 10 N 4.421860 4.622045 2.220337 1.384369 0.000000 11 C 4.468844 4.160487 2.248798 2.224985 1.333693 12 N 3.561612 2.991923 1.394373 2.193170 2.145716 13 H 3.816808 2.763509 2.144131 3.173853 3.120661 14 H 5.366074 4.880604 3.292441 3.270018 2.158137 15 H 5.246571 5.577584 3.198961 2.140031 1.014143 16 H 3.766964 4.624344 2.227789 1.078714 2.159365 17 H 3.081859 2.539782 2.130538 3.353397 4.277810 18 H 2.526507 3.085439 2.109143 2.765477 4.062409 11 12 13 14 15 11 C 0.000000 12 N 1.337330 0.000000 13 H 2.083104 1.014160 0.000000 14 H 1.079510 2.162088 2.550035 0.000000 15 H 2.083306 3.122616 4.062114 2.550971 0.000000 16 H 3.241923 3.257224 4.216583 4.242719 2.548059 17 H 4.030675 2.794817 2.788039 4.914489 5.253416 18 H 4.348982 3.399385 3.835600 5.396724 4.901846 16 17 18 16 H 0.000000 17 H 3.901361 0.000000 18 H 2.838552 1.758940 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 -1.093423 0.310640 0.649884 2 6 0 -2.027765 -0.174899 -0.509471 3 7 0 -3.444114 -0.079141 -0.250967 4 1 0 -3.735071 -0.622924 0.557188 5 1 0 -3.751999 0.880441 -0.118402 6 1 0 -1.797652 0.406774 -1.409365 7 1 0 -1.791289 -1.221076 -0.745713 8 6 0 0.359298 0.206417 0.321505 9 6 0 1.293130 1.153147 -0.008304 10 7 0 2.477204 0.490067 -0.281748 11 6 0 2.305025 -0.824344 -0.135411 12 7 0 1.030950 -1.011734 0.225239 13 1 0 0.619510 -1.920010 0.410369 14 1 0 3.052770 -1.589899 -0.277348 15 1 0 3.351514 0.928897 -0.549137 16 1 0 1.213408 2.227444 -0.064487 17 1 0 -1.309829 -0.266722 1.558174 18 1 0 -1.317232 1.356969 0.881828 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3309141 1.0198554 0.9404522 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 370.7392771522 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= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000218 -0.000028 0.000091 Ang= 0.03 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) = -360.574123271 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 -0.000054641 0.000003809 -0.000068625 2 6 0.000020218 -0.000008172 0.000079064 3 7 -0.000031830 0.000002269 0.000021684 4 1 0.000020521 -0.000008818 -0.000004600 5 1 0.000024773 0.000003804 -0.000005333 6 1 -0.000012245 0.000003157 -0.000008006 7 1 0.000003650 0.000011702 -0.000019082 8 6 -0.000043473 -0.000099430 -0.000026172 9 6 0.000050279 0.000016009 0.000024558 10 7 -0.000014444 0.000022085 0.000008054 11 6 -0.000019194 0.000000839 -0.000021122 12 7 0.000075080 0.000057172 0.000015968 13 1 -0.000011436 -0.000010735 -0.000004138 14 1 0.000013527 0.000001379 0.000002919 15 1 -0.000001076 -0.000002241 0.000005141 16 1 -0.000025589 -0.000004720 -0.000013734 17 1 0.000004092 0.000010887 0.000018626 18 1 0.000001788 0.000001003 -0.000005202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099430 RMS 0.000029280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069430 RMS 0.000014893 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 2 3 4 5 6 7 8 9 DE= -4.34D-06 DEPred=-4.23D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 6.7039D-01 3.7007D-02 Trust test= 1.03D+00 RLast= 1.23D-02 DXMaxT set to 3.99D-01 ITU= 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00159 0.00233 0.00238 0.01054 0.01360 Eigenvalues --- 0.01368 0.01456 0.01672 0.03023 0.03617 Eigenvalues --- 0.03856 0.04606 0.04956 0.05248 0.05427 Eigenvalues --- 0.09095 0.09649 0.12353 0.13101 0.13500 Eigenvalues --- 0.15247 0.15990 0.16002 0.16004 0.16096 Eigenvalues --- 0.18862 0.21829 0.22004 0.22699 0.25525 Eigenvalues --- 0.28164 0.28617 0.30925 0.34598 0.34796 Eigenvalues --- 0.34812 0.34813 0.34843 0.34869 0.36669 Eigenvalues --- 0.37226 0.37230 0.37287 0.38102 0.38619 Eigenvalues --- 0.41252 0.44794 0.53819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.51286123D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22968 -0.06377 -0.04568 -0.08183 -0.01226 RFO-DIIS coefs: -0.02615 Iteration 1 RMS(Cart)= 0.00204491 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95961 0.00006 0.00027 0.00009 0.00035 2.95996 R2 2.82139 -0.00002 0.00002 -0.00012 -0.00010 2.82129 R3 2.07454 -0.00001 -0.00006 -0.00000 -0.00006 2.07448 R4 2.06896 0.00000 -0.00006 0.00006 -0.00000 2.06896 R5 2.72674 0.00002 0.00002 0.00002 0.00003 2.72677 R6 2.07104 0.00001 -0.00004 0.00005 0.00001 2.07105 R7 2.07545 -0.00002 -0.00006 -0.00001 -0.00008 2.07537 R8 1.92109 0.00002 0.00001 0.00003 0.00004 1.92113 R9 1.92081 0.00002 0.00001 0.00003 0.00004 1.92085 R10 2.58907 0.00001 0.00005 -0.00003 0.00002 2.58910 R11 2.63498 -0.00007 0.00023 -0.00039 -0.00016 2.63482 R12 2.61608 -0.00000 0.00000 0.00001 0.00001 2.61609 R13 2.03847 -0.00001 0.00004 -0.00007 -0.00003 2.03845 R14 2.52031 -0.00000 -0.00000 -0.00003 -0.00004 2.52028 R15 1.91645 -0.00000 0.00005 -0.00006 -0.00002 1.91644 R16 2.52719 0.00002 -0.00004 0.00006 0.00002 2.52721 R17 2.03998 -0.00001 0.00003 -0.00007 -0.00004 2.03994 R18 1.91648 0.00001 0.00005 -0.00004 0.00001 1.91649 A1 1.97798 -0.00000 -0.00044 0.00036 -0.00008 1.97790 A2 1.90903 -0.00001 0.00001 -0.00008 -0.00007 1.90895 A3 1.90832 0.00000 -0.00014 0.00006 -0.00008 1.90824 A4 1.91460 0.00001 -0.00005 0.00023 0.00018 1.91477 A5 1.88832 -0.00000 0.00042 -0.00039 0.00003 1.88835 A6 1.86193 -0.00000 0.00025 -0.00022 0.00003 1.86197 A7 2.01795 0.00003 -0.00024 0.00039 0.00015 2.01810 A8 1.89444 -0.00002 -0.00018 0.00002 -0.00016 1.89428 A9 1.90296 -0.00002 -0.00010 -0.00013 -0.00023 1.90273 A10 1.89440 0.00000 0.00011 0.00004 0.00015 1.89455 A11 1.88925 -0.00000 0.00021 -0.00014 0.00007 1.88932 A12 1.85849 0.00000 0.00026 -0.00024 0.00002 1.85850 A13 1.96910 0.00001 0.00009 0.00001 0.00010 1.96920 A14 1.96421 0.00002 0.00009 0.00005 0.00014 1.96435 A15 1.89084 -0.00002 0.00032 -0.00042 -0.00010 1.89074 A16 2.30218 -0.00004 0.00023 -0.00034 -0.00011 2.30208 A17 2.14702 0.00002 -0.00023 0.00024 0.00001 2.14702 A18 1.83252 0.00002 -0.00002 0.00006 0.00004 1.83255 A19 1.87502 -0.00001 0.00002 -0.00003 -0.00001 1.87500 A20 2.27883 0.00003 -0.00004 0.00025 0.00021 2.27904 A21 2.12932 -0.00002 0.00002 -0.00022 -0.00020 2.12913 A22 1.91767 -0.00001 -0.00001 -0.00004 -0.00005 1.91762 A23 2.19223 0.00001 -0.00032 0.00032 -0.00001 2.19223 A24 2.17327 0.00000 0.00033 -0.00028 0.00005 2.17332 A25 1.86573 0.00000 0.00009 -0.00005 0.00004 1.86577 A26 2.20814 0.00001 0.00011 -0.00007 0.00005 2.20819 A27 2.20930 -0.00001 -0.00020 0.00011 -0.00009 2.20921 A28 1.93383 -0.00000 -0.00007 0.00006 -0.00002 1.93381 A29 2.18265 0.00001 -0.00043 0.00046 0.00004 2.18269 A30 2.16667 -0.00001 0.00050 -0.00052 -0.00002 2.16665 D1 -3.12805 0.00000 -0.00019 0.00010 -0.00009 -3.12814 D2 -0.99532 0.00001 -0.00036 0.00044 0.00009 -0.99523 D3 1.02251 -0.00000 -0.00021 0.00010 -0.00011 1.02240 D4 1.01292 -0.00001 0.00018 -0.00039 -0.00021 1.01271 D5 -3.13754 0.00000 0.00001 -0.00004 -0.00003 -3.13757 D6 -1.11971 -0.00001 0.00016 -0.00039 -0.00022 -1.11994 D7 -1.02009 -0.00000 -0.00005 -0.00011 -0.00016 -1.02024 D8 1.11264 0.00001 -0.00022 0.00024 0.00002 1.11266 D9 3.13047 -0.00001 -0.00007 -0.00011 -0.00018 3.13030 D10 1.83452 -0.00001 -0.00375 -0.00068 -0.00443 1.83009 D11 -1.23962 0.00000 -0.00316 0.00021 -0.00295 -1.24257 D12 -2.30953 -0.00001 -0.00409 -0.00036 -0.00445 -2.31398 D13 0.89951 -0.00000 -0.00350 0.00053 -0.00297 0.89654 D14 -0.28471 -0.00001 -0.00358 -0.00072 -0.00430 -0.28901 D15 2.92433 0.00000 -0.00299 0.00017 -0.00282 2.92151 D16 -1.04155 0.00000 -0.00060 0.00014 -0.00046 -1.04201 D17 1.10469 0.00000 -0.00004 -0.00037 -0.00041 1.10428 D18 3.10888 0.00000 -0.00027 -0.00020 -0.00047 3.10841 D19 -1.02807 0.00000 0.00028 -0.00071 -0.00042 -1.02849 D20 1.09836 -0.00000 -0.00074 0.00014 -0.00060 1.09776 D21 -3.03858 -0.00001 -0.00018 -0.00037 -0.00055 -3.03914 D22 -3.08774 0.00001 0.00023 0.00107 0.00130 -3.08643 D23 0.06017 0.00001 0.00049 0.00057 0.00107 0.06124 D24 -0.00468 0.00000 -0.00029 0.00031 0.00002 -0.00467 D25 -3.13996 -0.00000 -0.00003 -0.00019 -0.00021 -3.14017 D26 3.09530 -0.00001 0.00002 -0.00108 -0.00106 3.09425 D27 -0.05585 -0.00001 -0.00058 -0.00053 -0.00110 -0.05695 D28 0.00566 0.00000 0.00048 -0.00039 0.00009 0.00575 D29 3.13770 -0.00000 -0.00013 0.00017 0.00004 3.13774 D30 0.00231 -0.00001 0.00001 -0.00014 -0.00012 0.00218 D31 -3.13386 -0.00000 0.00009 -0.00028 -0.00019 -3.13404 D32 3.13824 -0.00000 -0.00022 0.00031 0.00009 3.13833 D33 0.00208 0.00000 -0.00014 0.00016 0.00002 0.00210 D34 0.00123 0.00001 0.00028 -0.00010 0.00018 0.00140 D35 -3.13655 0.00000 0.00008 -0.00013 -0.00005 -3.13660 D36 3.13746 0.00000 0.00020 0.00004 0.00024 3.13770 D37 -0.00032 -0.00000 0.00000 0.00002 0.00002 -0.00030 D38 -0.00432 -0.00001 -0.00047 0.00031 -0.00017 -0.00449 D39 -3.13646 -0.00000 0.00013 -0.00025 -0.00012 -3.13658 D40 3.13346 -0.00000 -0.00027 0.00033 0.00006 3.13351 D41 0.00132 0.00000 0.00033 -0.00023 0.00011 0.00143 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006917 0.001800 NO RMS Displacement 0.002045 0.001200 NO Predicted change in Energy=-1.229773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013354 0.012853 -0.060613 2 6 0 0.035468 0.023157 1.504936 3 7 0 1.349879 -0.091374 2.089140 4 1 0 1.825795 -0.949763 1.824214 5 1 0 1.951115 0.693465 1.853018 6 1 0 -0.424967 0.951495 1.861735 7 1 0 -0.583875 -0.799042 1.887728 8 6 0 -1.394575 0.152336 -0.609898 9 6 0 -2.042804 1.205684 -1.199312 10 7 0 -3.342108 0.802225 -1.455284 11 6 0 -3.515945 -0.454449 -1.043897 12 7 0 -2.350425 -0.859444 -0.528123 13 1 0 -2.189822 -1.782602 -0.140158 14 1 0 -4.423354 -1.034601 -1.116915 15 1 0 -4.060433 1.367935 -1.893976 16 1 0 -1.689166 2.191506 -1.457549 17 1 0 0.441282 -0.914342 -0.433055 18 1 0 0.593390 0.837942 -0.447628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566344 0.000000 3 N 2.547687 1.442945 0.000000 4 H 2.803867 2.062470 1.016618 0.000000 5 H 2.825660 2.059169 1.016470 1.648251 0.000000 6 H 2.178507 1.095955 2.071079 2.946543 2.390067 7 H 2.186481 1.098238 2.069001 2.415214 2.941931 8 C 1.492963 2.556215 3.856972 4.184532 4.189560 9 C 2.614985 3.609784 4.899651 5.362249 5.052769 10 N 3.694430 4.558275 5.947790 6.366458 6.242988 11 C 3.667883 4.397408 5.798620 6.083222 6.292740 12 N 2.537985 3.256501 4.596983 4.794003 5.156026 13 H 2.822587 3.304393 4.512151 4.547258 5.220251 14 H 4.654141 5.279588 6.670734 6.907192 7.241586 15 H 4.645031 5.489757 6.875047 7.337870 7.115727 16 H 3.083229 4.056158 5.198686 5.743908 5.143503 17 H 1.097770 2.190753 2.804335 2.648282 3.176597 18 H 1.094848 2.188072 2.805548 3.142607 2.675306 6 7 8 9 10 6 H 0.000000 7 H 1.757927 0.000000 8 C 2.772682 2.792936 0.000000 9 C 3.471602 3.959447 1.370092 0.000000 10 N 4.419797 4.620350 2.220342 1.384374 0.000000 11 C 4.469175 4.160554 2.248723 2.224936 1.333674 12 N 3.563469 2.993440 1.394287 2.193143 2.145741 13 H 3.820677 2.767450 2.144075 3.173842 3.120681 14 H 5.366939 4.881083 3.292323 3.269967 2.158128 15 H 5.243605 5.575260 3.198958 2.140025 1.014134 16 H 3.762110 4.621247 2.227894 1.078699 2.159242 17 H 3.081850 2.539739 2.130597 3.354451 4.278504 18 H 2.526481 3.085378 2.109121 2.765825 4.062609 11 12 13 14 15 11 C 0.000000 12 N 1.337341 0.000000 13 H 2.083108 1.014165 0.000000 14 H 1.079490 2.162034 2.549946 0.000000 15 H 2.083310 3.122642 4.062135 2.551022 0.000000 16 H 3.241806 3.257206 4.216599 4.242592 2.547871 17 H 4.030419 2.793865 2.786103 4.913940 5.254380 18 H 4.348845 3.399066 3.835109 5.396489 4.902131 16 17 18 16 H 0.000000 17 H 3.903163 0.000000 18 H 2.839390 1.758934 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 -1.093399 0.307862 0.651488 2 6 0 -2.027472 -0.172888 -0.510330 3 7 0 -3.443961 -0.078630 -0.251943 4 1 0 -3.735248 -0.626321 0.553476 5 1 0 -3.752227 0.880228 -0.114922 6 1 0 -1.797018 0.412709 -1.407595 7 1 0 -1.790537 -1.217934 -0.750884 8 6 0 0.359347 0.205218 0.322955 9 6 0 1.292015 1.153075 -0.006969 10 7 0 2.476386 0.491266 -0.282224 11 6 0 2.305479 -0.823385 -0.136722 12 7 0 1.031892 -1.012203 0.224950 13 1 0 0.621431 -1.921012 0.409663 14 1 0 3.053656 -1.588222 -0.280088 15 1 0 3.349988 0.931084 -0.550267 16 1 0 1.211457 2.227335 -0.062351 17 1 0 -1.310097 -0.273367 1.557199 18 1 0 -1.317433 1.353175 0.887754 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3280658 1.0198745 0.9406391 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 370.7396933182 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= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001018 -0.000004 -0.000103 Ang= -0.12 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) = -360.574123433 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.000000846 0.000017872 -0.000035609 2 6 0.000018705 -0.000011805 0.000030143 3 7 -0.000030999 0.000008378 -0.000009148 4 1 -0.000001847 0.000000509 -0.000002737 5 1 0.000001498 -0.000000169 -0.000002415 6 1 0.000003243 0.000002444 -0.000000467 7 1 0.000000232 -0.000000263 -0.000001503 8 6 -0.000016494 -0.000048552 0.000025152 9 6 0.000019482 0.000026953 0.000016877 10 7 0.000017198 0.000005231 0.000003392 11 6 -0.000040151 -0.000017966 0.000006379 12 7 0.000031041 0.000033464 -0.000000559 13 1 -0.000007784 -0.000007906 -0.000008821 14 1 -0.000000182 -0.000003544 -0.000005854 15 1 -0.000005857 -0.000004170 -0.000006406 16 1 -0.000001712 -0.000000584 -0.000010774 17 1 0.000005348 0.000001292 0.000006567 18 1 0.000007433 -0.000001183 -0.000004217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048552 RMS 0.000015982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034984 RMS 0.000008213 Search for a local minimum. Step number 10 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 2 3 4 5 6 7 8 9 10 DE= -1.63D-07 DEPred=-1.23D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.54D-03 DXMaxT set to 3.99D-01 ITU= 0 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00105 0.00234 0.00238 0.01081 0.01361 Eigenvalues --- 0.01368 0.01496 0.01796 0.03000 0.03649 Eigenvalues --- 0.03860 0.04606 0.04973 0.05268 0.05510 Eigenvalues --- 0.09068 0.09686 0.12084 0.13104 0.13514 Eigenvalues --- 0.14599 0.15949 0.16003 0.16004 0.16174 Eigenvalues --- 0.18732 0.21562 0.22690 0.22744 0.25619 Eigenvalues --- 0.27341 0.28781 0.32503 0.34620 0.34782 Eigenvalues --- 0.34813 0.34819 0.34845 0.35049 0.36672 Eigenvalues --- 0.37225 0.37229 0.37418 0.38146 0.38557 Eigenvalues --- 0.40991 0.44837 0.54632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-9.73867052D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18281 0.07077 -0.12624 -0.08389 -0.03319 RFO-DIIS coefs: -0.00644 -0.00382 Iteration 1 RMS(Cart)= 0.00137184 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95996 0.00001 0.00024 -0.00007 0.00017 2.96013 R2 2.82129 -0.00000 -0.00010 0.00006 -0.00004 2.82125 R3 2.07448 -0.00000 -0.00004 0.00001 -0.00003 2.07446 R4 2.06896 0.00000 -0.00004 0.00005 0.00001 2.06897 R5 2.72677 -0.00003 -0.00002 -0.00010 -0.00011 2.72666 R6 2.07105 0.00000 -0.00002 0.00002 0.00000 2.07106 R7 2.07537 -0.00000 -0.00005 0.00002 -0.00003 2.07534 R8 1.92113 -0.00000 -0.00005 0.00006 0.00001 1.92114 R9 1.92085 0.00000 -0.00005 0.00006 0.00001 1.92086 R10 2.58910 0.00001 -0.00004 0.00006 0.00003 2.58913 R11 2.63482 -0.00001 -0.00002 -0.00004 -0.00007 2.63475 R12 2.61609 0.00001 0.00000 0.00003 0.00003 2.61612 R13 2.03845 0.00000 -0.00002 0.00002 -0.00000 2.03844 R14 2.52028 0.00001 -0.00009 0.00010 0.00000 2.52028 R15 1.91644 0.00000 -0.00005 0.00006 0.00001 1.91644 R16 2.52721 0.00002 -0.00009 0.00013 0.00004 2.52725 R17 2.03994 0.00000 -0.00002 0.00001 -0.00000 2.03994 R18 1.91649 0.00000 -0.00005 0.00006 0.00001 1.91650 A1 1.97790 -0.00002 -0.00014 -0.00000 -0.00014 1.97776 A2 1.90895 0.00000 -0.00003 -0.00002 -0.00005 1.90890 A3 1.90824 0.00001 -0.00005 0.00003 -0.00002 1.90822 A4 1.91477 0.00001 0.00007 0.00006 0.00013 1.91490 A5 1.88835 0.00001 0.00003 0.00005 0.00009 1.88843 A6 1.86197 -0.00000 0.00012 -0.00012 -0.00000 1.86196 A7 2.01810 -0.00000 0.00004 -0.00003 0.00000 2.01810 A8 1.89428 0.00000 -0.00012 0.00004 -0.00007 1.89421 A9 1.90273 0.00000 -0.00009 0.00003 -0.00006 1.90267 A10 1.89455 -0.00000 0.00003 -0.00001 0.00002 1.89456 A11 1.88932 0.00000 0.00007 -0.00000 0.00006 1.88938 A12 1.85850 0.00000 0.00008 -0.00002 0.00006 1.85856 A13 1.96920 -0.00001 0.00008 -0.00010 -0.00002 1.96918 A14 1.96435 0.00000 0.00009 -0.00007 0.00002 1.96437 A15 1.89074 0.00000 0.00006 -0.00010 -0.00005 1.89069 A16 2.30208 -0.00003 0.00009 -0.00023 -0.00015 2.30193 A17 2.14702 0.00003 -0.00012 0.00024 0.00012 2.14714 A18 1.83255 0.00000 0.00002 -0.00000 0.00001 1.83257 A19 1.87500 -0.00001 -0.00003 -0.00001 -0.00004 1.87497 A20 2.27904 0.00001 0.00007 0.00004 0.00011 2.27915 A21 2.12913 -0.00000 -0.00004 -0.00004 -0.00008 2.12905 A22 1.91762 0.00001 -0.00001 0.00004 0.00004 1.91765 A23 2.19223 0.00000 -0.00010 0.00009 -0.00001 2.19222 A24 2.17332 -0.00001 0.00011 -0.00014 -0.00003 2.17329 A25 1.86577 -0.00002 0.00005 -0.00010 -0.00005 1.86572 A26 2.20819 0.00001 0.00005 0.00001 0.00006 2.20825 A27 2.20921 0.00001 -0.00010 0.00009 -0.00001 2.20921 A28 1.93381 0.00001 -0.00002 0.00007 0.00004 1.93385 A29 2.18269 0.00001 -0.00010 0.00013 0.00003 2.18272 A30 2.16665 -0.00002 0.00012 -0.00019 -0.00007 2.16657 D1 -3.12814 0.00000 0.00010 -0.00002 0.00008 -3.12806 D2 -0.99523 -0.00000 0.00007 -0.00003 0.00004 -0.99519 D3 1.02240 0.00000 0.00006 -0.00002 0.00004 1.02244 D4 1.01271 0.00000 0.00013 -0.00008 0.00004 1.01275 D5 -3.13757 -0.00000 0.00009 -0.00009 0.00001 -3.13756 D6 -1.11994 -0.00000 0.00008 -0.00008 0.00001 -1.11993 D7 -1.02024 0.00000 0.00002 0.00006 0.00008 -1.02016 D8 1.11266 -0.00000 -0.00001 0.00006 0.00005 1.11271 D9 3.13030 0.00000 -0.00002 0.00007 0.00005 3.13034 D10 1.83009 0.00000 -0.00264 0.00001 -0.00263 1.82747 D11 -1.24257 -0.00000 -0.00232 -0.00007 -0.00238 -1.24495 D12 -2.31398 -0.00000 -0.00272 0.00003 -0.00269 -2.31667 D13 0.89654 -0.00001 -0.00240 -0.00005 -0.00245 0.89409 D14 -0.28901 0.00000 -0.00252 -0.00006 -0.00258 -0.29159 D15 2.92151 -0.00000 -0.00220 -0.00014 -0.00233 2.91918 D16 -1.04201 0.00000 -0.00057 0.00033 -0.00024 -1.04226 D17 1.10428 -0.00000 -0.00036 0.00006 -0.00030 1.10397 D18 3.10841 0.00000 -0.00046 0.00030 -0.00016 3.10825 D19 -1.02849 -0.00000 -0.00025 0.00003 -0.00022 -1.02871 D20 1.09776 0.00000 -0.00061 0.00034 -0.00027 1.09749 D21 -3.03914 -0.00000 -0.00040 0.00007 -0.00033 -3.03947 D22 -3.08643 -0.00001 0.00026 -0.00009 0.00017 -3.08626 D23 0.06124 0.00000 0.00048 0.00002 0.00051 0.06175 D24 -0.00467 -0.00000 -0.00002 -0.00001 -0.00004 -0.00470 D25 -3.14017 0.00001 0.00020 0.00010 0.00030 -3.13987 D26 3.09425 0.00000 -0.00017 0.00004 -0.00013 3.09412 D27 -0.05695 -0.00000 -0.00052 -0.00001 -0.00053 -0.05748 D28 0.00575 0.00000 0.00008 -0.00001 0.00007 0.00582 D29 3.13774 -0.00000 -0.00028 -0.00006 -0.00034 3.13740 D30 0.00218 0.00000 -0.00003 0.00003 -0.00000 0.00218 D31 -3.13404 0.00001 0.00016 0.00008 0.00025 -3.13380 D32 3.13833 -0.00000 -0.00024 -0.00007 -0.00031 3.13802 D33 0.00210 -0.00000 -0.00004 -0.00002 -0.00006 0.00204 D34 0.00140 -0.00000 0.00008 -0.00003 0.00005 0.00145 D35 -3.13660 0.00000 0.00028 0.00002 0.00030 -3.13630 D36 3.13770 -0.00001 -0.00012 -0.00009 -0.00020 3.13750 D37 -0.00030 0.00000 0.00008 -0.00003 0.00005 -0.00025 D38 -0.00449 0.00000 -0.00010 0.00003 -0.00007 -0.00456 D39 -3.13658 0.00001 0.00026 0.00007 0.00033 -3.13625 D40 3.13351 -0.00001 -0.00029 -0.00003 -0.00033 3.13319 D41 0.00143 -0.00000 0.00006 0.00001 0.00007 0.00150 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004750 0.001800 NO RMS Displacement 0.001372 0.001200 NO Predicted change in Energy=-4.688095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013374 0.012019 -0.060691 2 6 0 0.035552 0.024135 1.504934 3 7 0 1.349873 -0.090487 2.089175 4 1 0 1.825155 -0.949583 1.825398 5 1 0 1.951675 0.693572 1.851876 6 1 0 -0.424292 0.953206 1.860591 7 1 0 -0.584293 -0.797226 1.888664 8 6 0 -1.394589 0.151793 -0.609862 9 6 0 -2.042940 1.205820 -1.197960 10 7 0 -3.342222 0.802511 -1.454366 11 6 0 -3.515929 -0.454689 -1.044526 12 7 0 -2.350324 -0.860140 -0.529250 13 1 0 -2.189567 -1.783858 -0.142671 14 1 0 -4.423184 -1.034968 -1.118434 15 1 0 -4.060578 1.368608 -1.892515 16 1 0 -1.689434 2.191926 -1.455290 17 1 0 0.440653 -0.915908 -0.432011 18 1 0 0.593916 0.836248 -0.448699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566436 0.000000 3 N 2.547719 1.442885 0.000000 4 H 2.803961 2.062403 1.016621 0.000000 5 H 2.825569 2.059136 1.016476 1.648231 0.000000 6 H 2.178534 1.095956 2.071040 2.946499 2.390127 7 H 2.186506 1.098221 2.068981 2.415090 2.941932 8 C 1.492944 2.556161 3.856886 4.184527 4.189410 9 C 2.614896 3.608621 4.898658 5.361774 5.051816 10 N 3.694380 4.557706 5.947259 6.366197 6.242471 11 C 3.667921 4.397958 5.799031 6.083467 6.293039 12 N 2.538020 3.257645 4.597823 4.794475 5.156644 13 H 2.822714 3.306750 4.514009 4.548330 5.221663 14 H 4.654184 5.280538 6.671506 6.907617 7.242197 15 H 4.644973 5.488947 6.874285 7.337488 7.115007 16 H 3.083193 4.054358 5.197117 5.743198 5.141992 17 H 1.097756 2.190786 2.804350 2.648372 3.176437 18 H 1.094853 2.188145 2.805550 3.142715 2.675165 6 7 8 9 10 6 H 0.000000 7 H 1.757953 0.000000 8 C 2.772521 2.792820 0.000000 9 C 3.469664 3.958168 1.370107 0.000000 10 N 4.418819 4.619651 2.220337 1.384390 0.000000 11 C 4.469909 4.161181 2.248742 2.224979 1.333677 12 N 3.564991 2.994851 1.394251 2.193137 2.145719 13 H 3.823711 2.770680 2.144061 3.173847 3.120651 14 H 5.368292 4.882237 3.292330 3.270018 2.158160 15 H 5.242226 5.574289 3.198959 2.140039 1.014138 16 H 3.759000 4.619350 2.227965 1.078698 2.159209 17 H 3.081840 2.539711 2.130663 3.355092 4.278822 18 H 2.526509 3.085398 2.109171 2.766042 4.062719 11 12 13 14 15 11 C 0.000000 12 N 1.337362 0.000000 13 H 2.083091 1.014170 0.000000 14 H 1.079489 2.162048 2.549901 0.000000 15 H 2.083300 3.122623 4.062102 2.551050 0.000000 16 H 3.241818 3.257212 4.216629 4.242606 2.547811 17 H 4.030191 2.793227 2.784800 4.913477 5.254823 18 H 4.348834 3.398936 3.834890 5.396414 4.902278 16 17 18 16 H 0.000000 17 H 3.904229 0.000000 18 H 2.839855 1.758926 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 -1.093428 0.305794 0.652475 2 6 0 -2.027437 -0.171567 -0.510915 3 7 0 -3.443894 -0.078184 -0.252369 4 1 0 -3.735220 -0.628490 0.551254 5 1 0 -3.752211 0.880211 -0.112220 6 1 0 -1.796921 0.416793 -1.406356 7 1 0 -1.790346 -1.215845 -0.754554 8 6 0 0.359281 0.204258 0.323527 9 6 0 1.291117 1.153034 -0.006166 10 7 0 2.475870 0.492238 -0.282291 11 6 0 2.306007 -0.822634 -0.137544 12 7 0 1.032659 -1.012575 0.224454 13 1 0 0.623038 -1.921800 0.409007 14 1 0 3.054728 -1.586843 -0.281414 15 1 0 3.349107 0.932869 -0.550203 16 1 0 1.209924 2.227294 -0.060606 17 1 0 -1.310162 -0.278209 1.556375 18 1 0 -1.317624 1.350360 0.891898 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3270185 1.0198500 0.9407133 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 370.7384639394 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= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000740 -0.000006 -0.000084 Ang= -0.09 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) = -360.574123474 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 0.000003122 0.000014043 0.000002454 2 6 -0.000001187 -0.000000756 -0.000002687 3 7 0.000004996 0.000001844 -0.000006174 4 1 -0.000001377 0.000000453 0.000002138 5 1 -0.000002170 -0.000000629 0.000001669 6 1 -0.000000317 0.000000336 0.000000658 7 1 -0.000003871 -0.000001328 0.000000220 8 6 -0.000001506 -0.000020869 0.000009397 9 6 -0.000008560 0.000007081 -0.000001063 10 7 0.000014853 0.000007434 -0.000005629 11 6 -0.000009384 -0.000009026 0.000005550 12 7 0.000011514 0.000006719 -0.000003067 13 1 -0.000003516 -0.000002014 -0.000001600 14 1 -0.000003588 0.000001475 0.000000344 15 1 -0.000004410 -0.000002304 -0.000001188 16 1 0.000003556 0.000000890 0.000001574 17 1 0.000000534 -0.000002353 -0.000001736 18 1 0.000001312 -0.000000996 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020869 RMS 0.000005701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013415 RMS 0.000002980 Search for a local minimum. Step number 11 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 2 3 4 5 6 7 8 9 10 11 DE= -4.09D-08 DEPred=-4.69D-08 R= 8.73D-01 Trust test= 8.73D-01 RLast= 6.31D-03 DXMaxT set to 3.99D-01 ITU= 0 0 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00107 0.00234 0.00238 0.01072 0.01361 Eigenvalues --- 0.01368 0.01503 0.01980 0.03017 0.03658 Eigenvalues --- 0.03871 0.04607 0.04985 0.05275 0.05413 Eigenvalues --- 0.09113 0.09674 0.11862 0.13100 0.13552 Eigenvalues --- 0.14325 0.15992 0.16005 0.16020 0.16196 Eigenvalues --- 0.18508 0.21483 0.22566 0.22765 0.25620 Eigenvalues --- 0.27531 0.28820 0.32738 0.34631 0.34813 Eigenvalues --- 0.34814 0.34821 0.34845 0.35032 0.36713 Eigenvalues --- 0.37226 0.37232 0.37407 0.38117 0.38760 Eigenvalues --- 0.40951 0.44952 0.53874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.20525034D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.05434 -0.02294 -0.03701 0.00560 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015197 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96013 -0.00000 0.00002 -0.00002 -0.00000 2.96013 R2 2.82125 -0.00000 0.00000 -0.00001 -0.00001 2.82125 R3 2.07446 0.00000 -0.00000 0.00001 0.00001 2.07446 R4 2.06897 0.00000 -0.00000 0.00000 0.00000 2.06897 R5 2.72666 0.00000 -0.00000 0.00001 0.00000 2.72666 R6 2.07106 0.00000 -0.00000 0.00000 0.00000 2.07106 R7 2.07534 0.00000 -0.00001 0.00001 0.00001 2.07534 R8 1.92114 -0.00000 0.00000 -0.00001 -0.00000 1.92113 R9 1.92086 -0.00000 0.00000 -0.00001 -0.00000 1.92086 R10 2.58913 0.00001 0.00000 0.00001 0.00001 2.58914 R11 2.63475 -0.00000 -0.00001 -0.00002 -0.00002 2.63473 R12 2.61612 -0.00000 0.00000 -0.00001 -0.00001 2.61611 R13 2.03844 0.00000 0.00000 0.00000 0.00000 2.03845 R14 2.52028 0.00001 0.00000 0.00002 0.00002 2.52030 R15 1.91644 0.00000 0.00000 0.00000 0.00000 1.91645 R16 2.52725 0.00001 0.00001 0.00001 0.00002 2.52726 R17 2.03994 0.00000 -0.00000 0.00000 0.00000 2.03994 R18 1.91650 0.00000 0.00000 -0.00000 0.00000 1.91650 A1 1.97776 -0.00000 -0.00002 -0.00001 -0.00002 1.97774 A2 1.90890 0.00000 -0.00001 0.00001 0.00000 1.90890 A3 1.90822 0.00000 -0.00000 0.00002 0.00002 1.90824 A4 1.91490 0.00000 0.00001 -0.00001 -0.00000 1.91490 A5 1.88843 0.00000 0.00001 0.00000 0.00001 1.88844 A6 1.86196 -0.00000 0.00001 -0.00001 -0.00001 1.86196 A7 2.01810 -0.00000 -0.00000 -0.00001 -0.00001 2.01809 A8 1.89421 0.00000 -0.00001 0.00000 -0.00001 1.89420 A9 1.90267 -0.00000 -0.00001 0.00001 -0.00000 1.90267 A10 1.89456 0.00000 0.00001 -0.00001 -0.00001 1.89456 A11 1.88938 0.00000 0.00000 0.00003 0.00003 1.88941 A12 1.85856 -0.00000 0.00001 -0.00002 -0.00001 1.85856 A13 1.96918 0.00000 -0.00000 0.00002 0.00001 1.96919 A14 1.96437 -0.00000 0.00000 0.00001 0.00001 1.96438 A15 1.89069 0.00000 -0.00000 0.00002 0.00001 1.89071 A16 2.30193 -0.00001 -0.00002 -0.00006 -0.00008 2.30185 A17 2.14714 0.00001 0.00001 0.00006 0.00007 2.14721 A18 1.83257 0.00000 0.00000 0.00001 0.00001 1.83257 A19 1.87497 -0.00000 -0.00000 -0.00000 -0.00001 1.87496 A20 2.27915 -0.00000 0.00001 -0.00002 -0.00001 2.27914 A21 2.12905 0.00000 -0.00001 0.00002 0.00001 2.12906 A22 1.91765 0.00000 0.00000 0.00001 0.00001 1.91766 A23 2.19222 0.00000 -0.00001 0.00003 0.00002 2.19225 A24 2.17329 -0.00001 0.00001 -0.00004 -0.00003 2.17326 A25 1.86572 -0.00000 -0.00000 -0.00001 -0.00001 1.86571 A26 2.20825 -0.00000 0.00001 -0.00002 -0.00000 2.20824 A27 2.20921 0.00000 -0.00001 0.00003 0.00002 2.20922 A28 1.93385 0.00000 0.00000 0.00000 0.00001 1.93386 A29 2.18272 0.00000 -0.00001 0.00004 0.00003 2.18275 A30 2.16657 -0.00000 0.00000 -0.00004 -0.00003 2.16654 D1 -3.12806 0.00000 -0.00001 0.00003 0.00002 -3.12804 D2 -0.99519 -0.00000 -0.00001 0.00001 0.00000 -0.99519 D3 1.02244 -0.00000 -0.00000 -0.00001 -0.00001 1.02243 D4 1.01275 0.00000 -0.00000 0.00004 0.00004 1.01279 D5 -3.13756 0.00000 -0.00000 0.00002 0.00002 -3.13755 D6 -1.11993 0.00000 -0.00000 0.00001 0.00000 -1.11993 D7 -1.02016 0.00000 -0.00001 0.00004 0.00003 -1.02013 D8 1.11271 -0.00000 -0.00001 0.00002 0.00001 1.11273 D9 3.13034 -0.00000 -0.00000 0.00000 0.00000 3.13034 D10 1.82747 0.00000 -0.00029 0.00002 -0.00027 1.82720 D11 -1.24495 0.00000 -0.00022 -0.00000 -0.00022 -1.24518 D12 -2.31667 -0.00000 -0.00030 0.00002 -0.00028 -2.31695 D13 0.89409 -0.00000 -0.00023 -0.00001 -0.00024 0.89385 D14 -0.29159 -0.00000 -0.00028 0.00000 -0.00028 -0.29187 D15 2.91918 -0.00000 -0.00021 -0.00003 -0.00024 2.91894 D16 -1.04226 -0.00000 -0.00002 -0.00009 -0.00011 -1.04236 D17 1.10397 0.00000 -0.00002 -0.00005 -0.00007 1.10390 D18 3.10825 -0.00000 -0.00001 -0.00008 -0.00009 3.10816 D19 -1.02871 0.00000 -0.00002 -0.00004 -0.00005 -1.02876 D20 1.09749 -0.00000 -0.00003 -0.00007 -0.00009 1.09739 D21 -3.03947 0.00000 -0.00003 -0.00003 -0.00006 -3.03953 D22 -3.08626 -0.00000 0.00005 -0.00003 0.00002 -3.08624 D23 0.06175 -0.00000 0.00006 -0.00003 0.00003 0.06179 D24 -0.00470 -0.00000 -0.00001 -0.00000 -0.00002 -0.00472 D25 -3.13987 0.00000 -0.00000 -0.00000 -0.00000 -3.13987 D26 3.09412 -0.00000 -0.00005 -0.00000 -0.00005 3.09407 D27 -0.05748 -0.00000 -0.00006 0.00001 -0.00005 -0.05753 D28 0.00582 -0.00000 0.00000 -0.00002 -0.00002 0.00580 D29 3.13740 0.00000 -0.00001 -0.00000 -0.00001 3.13739 D30 0.00218 0.00000 0.00002 0.00003 0.00004 0.00222 D31 -3.13380 0.00000 0.00000 -0.00001 -0.00001 -3.13381 D32 3.13802 0.00000 0.00001 0.00003 0.00003 3.13805 D33 0.00204 -0.00000 -0.00000 -0.00001 -0.00002 0.00202 D34 0.00145 -0.00000 -0.00001 -0.00004 -0.00005 0.00140 D35 -3.13630 -0.00000 -0.00001 -0.00005 -0.00006 -3.13636 D36 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D37 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D38 -0.00456 0.00000 0.00001 0.00004 0.00004 -0.00451 D39 -3.13625 0.00000 0.00002 0.00002 0.00004 -3.13621 D40 3.13319 0.00000 -0.00000 0.00005 0.00005 3.13324 D41 0.00150 0.00000 0.00001 0.00003 0.00004 0.00154 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.436868D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5664 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4929 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4429 -DE/DX = 0.0 ! ! R6 R(2,6) 1.096 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0165 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3701 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3943 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3844 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0787 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3337 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0141 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3374 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0142 -DE/DX = 0.0 ! ! A1 A(2,1,8) 113.3175 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.3719 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.3332 -DE/DX = 0.0 ! ! A4 A(8,1,17) 109.7159 -DE/DX = 0.0 ! ! A5 A(8,1,18) 108.1993 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.6826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6287 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.53 -DE/DX = 0.0 ! ! A9 A(1,2,7) 109.015 -DE/DX = 0.0 ! ! A10 A(3,2,6) 108.5504 -DE/DX = 0.0 ! ! A11 A(3,2,7) 108.2537 -DE/DX = 0.0 ! ! A12 A(6,2,7) 106.4877 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8255 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.5501 -DE/DX = 0.0 ! ! A15 A(4,3,5) 108.3287 -DE/DX = 0.0 ! ! A16 A(1,8,9) 131.8909 -DE/DX = 0.0 ! ! A17 A(1,8,12) 123.0223 -DE/DX = 0.0 ! ! A18 A(9,8,12) 104.9983 -DE/DX = 0.0 ! ! A19 A(8,9,10) 107.4277 -DE/DX = 0.0 ! ! A20 A(8,9,16) 130.5858 -DE/DX = 0.0 ! ! A21 A(10,9,16) 121.9855 -DE/DX = 0.0 ! ! A22 A(9,10,11) 109.8735 -DE/DX = 0.0 ! ! A23 A(9,10,15) 125.605 -DE/DX = 0.0 ! ! A24 A(11,10,15) 124.5206 -DE/DX = 0.0 ! ! A25 A(10,11,12) 106.898 -DE/DX = 0.0 ! ! A26 A(10,11,14) 126.5234 -DE/DX = 0.0 ! ! A27 A(12,11,14) 126.5782 -DE/DX = 0.0 ! ! A28 A(8,12,11) 110.8015 -DE/DX = 0.0 ! ! A29 A(8,12,13) 125.0604 -DE/DX = 0.0 ! ! A30 A(11,12,13) 124.1355 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.2247 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -57.0201 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 58.5816 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 58.0264 -DE/DX = 0.0 ! ! D5 D(17,1,2,6) -179.769 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -64.1673 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -58.4509 -DE/DX = 0.0 ! ! D8 D(18,1,2,6) 63.7537 -DE/DX = 0.0 ! ! D9 D(18,1,2,7) 179.3555 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 104.7061 -DE/DX = 0.0 ! ! D11 D(2,1,8,12) -71.3306 -DE/DX = 0.0 ! ! D12 D(17,1,8,9) -132.7355 -DE/DX = 0.0 ! ! D13 D(17,1,8,12) 51.2277 -DE/DX = 0.0 ! ! D14 D(18,1,8,9) -16.7066 -DE/DX = 0.0 ! ! D15 D(18,1,8,12) 167.2566 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -59.7168 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) 63.2531 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) 178.0895 -DE/DX = 0.0 ! ! D19 D(6,2,3,5) -58.9406 -DE/DX = 0.0 ! ! D20 D(7,2,3,4) 62.8815 -DE/DX = 0.0 ! ! D21 D(7,2,3,5) -174.1486 -DE/DX = 0.0 ! ! D22 D(1,8,9,10) -176.8299 -DE/DX = 0.0 ! ! D23 D(1,8,9,16) 3.5382 -DE/DX = 0.0 ! ! D24 D(12,8,9,10) -0.2694 -DE/DX = 0.0 ! ! D25 D(12,8,9,16) -179.9013 -DE/DX = 0.0 ! ! D26 D(1,8,12,11) 177.2801 -DE/DX = 0.0 ! ! D27 D(1,8,12,13) -3.2935 -DE/DX = 0.0 ! ! D28 D(9,8,12,11) 0.3335 -DE/DX = 0.0 ! ! D29 D(9,8,12,13) 179.7599 -DE/DX = 0.0 ! ! D30 D(8,9,10,11) 0.1249 -DE/DX = 0.0 ! ! D31 D(8,9,10,15) -179.5534 -DE/DX = 0.0 ! ! D32 D(16,9,10,11) 179.7953 -DE/DX = 0.0 ! ! D33 D(16,9,10,15) 0.1171 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 0.083 -DE/DX = 0.0 ! ! D35 D(9,10,11,14) -179.6967 -DE/DX = 0.0 ! ! D36 D(15,10,11,12) 179.7655 -DE/DX = 0.0 ! ! D37 D(15,10,11,14) -0.0143 -DE/DX = 0.0 ! ! D38 D(10,11,12,8) -0.261 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) -179.6937 -DE/DX = 0.0 ! ! D40 D(14,11,12,8) 179.5186 -DE/DX = 0.0 ! ! D41 D(14,11,12,13) 0.0858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013374 0.012019 -0.060691 2 6 0 0.035552 0.024135 1.504934 3 7 0 1.349873 -0.090487 2.089175 4 1 0 1.825155 -0.949583 1.825398 5 1 0 1.951675 0.693572 1.851876 6 1 0 -0.424292 0.953206 1.860591 7 1 0 -0.584293 -0.797226 1.888664 8 6 0 -1.394589 0.151793 -0.609862 9 6 0 -2.042940 1.205820 -1.197960 10 7 0 -3.342222 0.802511 -1.454366 11 6 0 -3.515929 -0.454689 -1.044526 12 7 0 -2.350324 -0.860140 -0.529250 13 1 0 -2.189567 -1.783858 -0.142671 14 1 0 -4.423184 -1.034968 -1.118434 15 1 0 -4.060578 1.368608 -1.892515 16 1 0 -1.689434 2.191926 -1.455290 17 1 0 0.440653 -0.915908 -0.432011 18 1 0 0.593916 0.836248 -0.448699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566436 0.000000 3 N 2.547719 1.442885 0.000000 4 H 2.803961 2.062403 1.016621 0.000000 5 H 2.825569 2.059136 1.016476 1.648231 0.000000 6 H 2.178534 1.095956 2.071040 2.946499 2.390127 7 H 2.186506 1.098221 2.068981 2.415090 2.941932 8 C 1.492944 2.556161 3.856886 4.184527 4.189410 9 C 2.614896 3.608621 4.898658 5.361774 5.051816 10 N 3.694380 4.557706 5.947259 6.366197 6.242471 11 C 3.667921 4.397958 5.799031 6.083467 6.293039 12 N 2.538020 3.257645 4.597823 4.794475 5.156644 13 H 2.822714 3.306750 4.514009 4.548330 5.221663 14 H 4.654184 5.280538 6.671506 6.907617 7.242197 15 H 4.644973 5.488947 6.874285 7.337488 7.115007 16 H 3.083193 4.054358 5.197117 5.743198 5.141992 17 H 1.097756 2.190786 2.804350 2.648372 3.176437 18 H 1.094853 2.188145 2.805550 3.142715 2.675165 6 7 8 9 10 6 H 0.000000 7 H 1.757953 0.000000 8 C 2.772521 2.792820 0.000000 9 C 3.469664 3.958168 1.370107 0.000000 10 N 4.418819 4.619651 2.220337 1.384390 0.000000 11 C 4.469909 4.161181 2.248742 2.224979 1.333677 12 N 3.564991 2.994851 1.394251 2.193137 2.145719 13 H 3.823711 2.770680 2.144061 3.173847 3.120651 14 H 5.368292 4.882237 3.292330 3.270018 2.158160 15 H 5.242226 5.574289 3.198959 2.140039 1.014138 16 H 3.759000 4.619350 2.227965 1.078698 2.159209 17 H 3.081840 2.539711 2.130663 3.355092 4.278822 18 H 2.526509 3.085398 2.109171 2.766042 4.062719 11 12 13 14 15 11 C 0.000000 12 N 1.337362 0.000000 13 H 2.083091 1.014170 0.000000 14 H 1.079489 2.162048 2.549901 0.000000 15 H 2.083300 3.122623 4.062102 2.551050 0.000000 16 H 3.241818 3.257212 4.216629 4.242606 2.547811 17 H 4.030191 2.793227 2.784800 4.913477 5.254823 18 H 4.348834 3.398936 3.834890 5.396414 4.902278 16 17 18 16 H 0.000000 17 H 3.904229 0.000000 18 H 2.839855 1.758926 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 -1.093428 0.305794 0.652475 2 6 0 -2.027437 -0.171567 -0.510915 3 7 0 -3.443894 -0.078184 -0.252369 4 1 0 -3.735220 -0.628490 0.551254 5 1 0 -3.752211 0.880211 -0.112220 6 1 0 -1.796921 0.416793 -1.406356 7 1 0 -1.790346 -1.215845 -0.754554 8 6 0 0.359281 0.204258 0.323527 9 6 0 1.291117 1.153034 -0.006166 10 7 0 2.475870 0.492238 -0.282291 11 6 0 2.306007 -0.822634 -0.137544 12 7 0 1.032659 -1.012575 0.224454 13 1 0 0.623038 -1.921800 0.409007 14 1 0 3.054728 -1.586843 -0.281414 15 1 0 3.349107 0.932869 -0.550203 16 1 0 1.209924 2.227294 -0.060606 17 1 0 -1.310162 -0.278209 1.556375 18 1 0 -1.317624 1.350360 0.891898 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3270185 1.0198500 0.9407133 ********************************************************************** 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 -- -14.61040 -14.60610 -14.43281 -10.47696 -10.42406 Alpha occ. eigenvalues -- -10.41547 -10.35043 -10.34926 -1.25093 -1.11953 Alpha occ. eigenvalues -- -1.00971 -0.97820 -0.89357 -0.86916 -0.80865 Alpha occ. eigenvalues -- -0.77792 -0.73893 -0.71299 -0.66223 -0.65756 Alpha occ. eigenvalues -- -0.63707 -0.62314 -0.60053 -0.56686 -0.55416 Alpha occ. eigenvalues -- -0.52363 -0.51529 -0.48352 -0.43510 -0.35129 Alpha virt. eigenvalues -- -0.19691 -0.14769 -0.11326 -0.08267 -0.04818 Alpha virt. eigenvalues -- -0.04027 -0.02929 -0.00614 0.00032 0.01966 Alpha virt. eigenvalues -- 0.02206 0.03241 0.04869 0.07239 0.08436 Alpha virt. eigenvalues -- 0.10505 0.12198 0.14805 0.18393 0.23902 Alpha virt. eigenvalues -- 0.31045 0.33347 0.35717 0.37202 0.37984 Alpha virt. eigenvalues -- 0.38498 0.39532 0.41069 0.43108 0.44221 Alpha virt. eigenvalues -- 0.46414 0.52394 0.54928 0.56545 0.57720 Alpha virt. eigenvalues -- 0.60805 0.61721 0.62612 0.63102 0.63473 Alpha virt. eigenvalues -- 0.66231 0.68036 0.70842 0.71866 0.74417 Alpha virt. eigenvalues -- 0.76722 0.77351 0.78346 0.80754 0.81019 Alpha virt. eigenvalues -- 0.85193 0.86904 0.94834 0.99416 1.04610 Alpha virt. eigenvalues -- 1.09091 1.10204 1.12223 1.14815 1.15655 Alpha virt. eigenvalues -- 1.19553 1.23931 1.25474 1.31770 1.33137 Alpha virt. eigenvalues -- 1.41567 1.43190 1.51432 1.54178 1.61021 Alpha virt. eigenvalues -- 1.67193 1.69421 1.71801 1.76703 1.80663 Alpha virt. eigenvalues -- 1.82445 1.86235 1.89887 1.92723 1.95325 Alpha virt. eigenvalues -- 1.97902 1.98473 2.01047 2.03411 2.11086 Alpha virt. eigenvalues -- 2.12289 2.12719 2.16355 2.19500 2.26031 Alpha virt. eigenvalues -- 2.33704 2.36186 2.37754 2.38906 2.44943 Alpha virt. eigenvalues -- 2.48290 2.51961 2.57452 2.63754 2.79707 Alpha virt. eigenvalues -- 2.84982 2.92065 3.66358 3.68559 3.82603 Alpha virt. eigenvalues -- 3.92509 4.03632 4.08018 4.26328 4.38497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343389 0.312492 -0.064895 -0.003451 -0.003082 -0.054096 2 C 0.312492 4.866388 0.368996 -0.042130 -0.042238 0.384048 3 N -0.064895 0.368996 6.796813 0.323605 0.325173 -0.035500 4 H -0.003451 -0.042130 0.323605 0.430888 -0.030823 0.005823 5 H -0.003082 -0.042238 0.325173 -0.030823 0.426263 -0.004855 6 H -0.054096 0.384048 -0.035500 0.005823 -0.004855 0.559143 7 H -0.058141 0.380011 -0.037249 -0.004086 0.006128 -0.031646 8 C 0.302675 -0.029002 0.006339 0.000225 0.000191 0.001951 9 C -0.057048 -0.001212 -0.000003 0.000002 0.000003 0.002059 10 N 0.004171 -0.000076 -0.000000 -0.000000 -0.000000 -0.000059 11 C 0.005217 0.000248 0.000001 0.000000 0.000000 -0.000029 12 N -0.064618 -0.000830 0.000059 -0.000000 0.000003 -0.000300 13 H -0.003714 0.000946 -0.000035 -0.000001 0.000001 -0.000015 14 H -0.000107 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H -0.000060 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 H -0.002192 0.000084 0.000001 0.000000 0.000001 0.000011 17 H 0.354411 -0.034273 0.000788 0.003944 -0.000399 0.005078 18 H 0.361441 -0.028416 0.001499 -0.000341 0.003713 -0.004556 7 8 9 10 11 12 1 C -0.058141 0.302675 -0.057048 0.004171 0.005217 -0.064618 2 C 0.380011 -0.029002 -0.001212 -0.000076 0.000248 -0.000830 3 N -0.037249 0.006339 -0.000003 -0.000000 0.000001 0.000059 4 H -0.004086 0.000225 0.000002 -0.000000 0.000000 -0.000000 5 H 0.006128 0.000191 0.000003 -0.000000 0.000000 0.000003 6 H -0.031646 0.001951 0.002059 -0.000059 -0.000029 -0.000300 7 H 0.593166 -0.001808 0.000054 -0.000006 0.000001 0.003448 8 C -0.001808 4.643027 0.594461 -0.020771 -0.074184 0.328401 9 C 0.000054 0.594461 4.924357 0.322899 -0.105442 -0.051564 10 N -0.000006 -0.020771 0.322899 6.620518 0.432972 -0.071756 11 C 0.000001 -0.074184 -0.105442 0.432972 4.681711 0.409990 12 N 0.003448 0.328401 -0.051564 -0.071756 0.409990 6.743016 13 H 0.001030 -0.020588 0.007125 0.003372 -0.028585 0.317663 14 H 0.000002 0.001865 0.003341 -0.032741 0.375240 -0.031821 15 H -0.000000 0.004091 -0.019214 0.319461 -0.026806 0.003777 16 H 0.000008 -0.026689 0.375525 -0.038888 0.004669 0.003861 17 H -0.004292 -0.024039 0.003209 -0.000141 0.000092 -0.005329 18 H 0.004924 -0.024032 -0.005594 0.000083 -0.000102 0.003971 13 14 15 16 17 18 1 C -0.003714 -0.000107 -0.000060 -0.002192 0.354411 0.361441 2 C 0.000946 0.000001 -0.000000 0.000084 -0.034273 -0.028416 3 N -0.000035 -0.000000 -0.000000 0.000001 0.000788 0.001499 4 H -0.000001 0.000000 -0.000000 0.000000 0.003944 -0.000341 5 H 0.000001 0.000000 -0.000000 0.000001 -0.000399 0.003713 6 H -0.000015 0.000000 -0.000000 0.000011 0.005078 -0.004556 7 H 0.001030 0.000002 -0.000000 0.000008 -0.004292 0.004924 8 C -0.020588 0.001865 0.004091 -0.026689 -0.024039 -0.024032 9 C 0.007125 0.003341 -0.019214 0.375525 0.003209 -0.005594 10 N 0.003372 -0.032741 0.319461 -0.038888 -0.000141 0.000083 11 C -0.028585 0.375240 -0.026806 0.004669 0.000092 -0.000102 12 N 0.317663 -0.031821 0.003777 0.003861 -0.005329 0.003971 13 H 0.322502 -0.000858 -0.000059 -0.000078 0.001591 -0.000032 14 H -0.000858 0.416010 -0.001047 -0.000064 -0.000000 0.000002 15 H -0.000059 -0.001047 0.313817 -0.002135 0.000003 -0.000003 16 H -0.000078 -0.000064 -0.002135 0.443852 0.000008 0.001656 17 H 0.001591 -0.000000 0.000003 0.000008 0.545767 -0.029421 18 H -0.000032 0.000002 -0.000003 0.001656 -0.029421 0.524235 Mulliken charges: 1 1 C -0.372392 2 C -0.135037 3 N -0.685592 4 H 0.316346 5 H 0.319920 6 H 0.172942 7 H 0.148455 8 C 0.337887 9 C 0.007043 10 N -0.539038 11 C 0.325006 12 N -0.587971 13 H 0.399732 14 H 0.270177 15 H 0.408176 16 H 0.240369 17 H 0.183003 18 H 0.190973 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001585 2 C 0.186360 3 N -0.049326 8 C 0.337887 9 C 0.247412 10 N -0.130862 11 C 0.595184 12 N -0.188239 Electronic spatial extent (au): = 1215.0543 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5326 Y= -0.4672 Z= 0.9818 Tot= 6.6224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8479 YY= -32.1886 ZZ= -47.2209 XY= -2.7085 XZ= -8.9778 YZ= -2.5125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.9046 YY= 0.5639 ZZ= -14.4685 XY= -2.7085 XZ= -8.9778 YZ= -2.5125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.2694 YYY= -5.0953 ZZZ= 0.8073 XYY= 14.4344 XXY= 11.3958 XXZ= 8.2990 XZZ= 1.0661 YZZ= -1.0384 YYZ= 1.0482 XYZ= 1.2292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.3641 YYYY= -148.0284 ZZZZ= -102.9591 XXXY= -30.5040 XXXZ= -133.9119 YYYX= -7.5410 YYYZ= -7.0569 ZZZX= -9.0922 ZZZY= -4.7365 XXYY= -173.4209 XXZZ= -227.6907 YYZZ= -50.9047 XXYZ= -20.1569 YYXZ= -7.9851 ZZXY= 0.3474 N-N= 3.707384639394D+02 E-N=-1.566959564199D+03 KE= 3.570643572214D+02 B after Tr= -0.027207 -0.052623 0.012474 Rot= 0.999937 0.009814 -0.001163 0.005375 Ang= 1.29 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,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 C,1,B7,2,A6,3,D5,0 C,8,B8,1,A7,2,D6,0 N,9,B9,8,A8,1,D7,0 C,10,B10,9,A9,8,D8,0 N,8,B11,9,A10,10,D9,0 H,12,B12,8,A11,9,D10,0 H,11,B13,12,A12,8,D11,0 H,10,B14,9,A13,8,D12,0 H,9,B15,10,A14,11,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.56643591 B2=1.44288476 B3=1.01662104 B4=1.01647632 B5=1.09595649 B6=1.09822118 B7=1.49294357 B8=1.3701071 B9=1.38439011 B10=1.33367704 B11=1.39425092 B12=1.01416976 B13=1.07948905 B14=1.01413756 B15=1.0786983 B16=1.09775581 B17=1.09485344 A1=115.62874786 A2=112.8254724 A3=112.55011799 A4=108.52999404 A5=109.01504371 A6=113.31750254 A7=131.89088734 A8=107.42769511 A9=109.87349885 A10=104.99829478 A11=125.06040602 A12=126.57819061 A13=125.60503789 A14=121.98550663 A15=109.37191054 A16=109.33323711 D1=-59.71681549 D2=63.25310072 D3=122.20459332 D4=-122.1936901 D5=-179.22471603 D6=104.70611539 D7=-176.8298529 D8=0.1248713 D9=-0.26939551 D10=179.75985992 D11=179.51855979 D12=-179.55336546 D13=179.79530406 D14=58.02637171 D15=-58.4508528 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 3\\1,1\C,-0.0133735486,0.0120191928,-0.0606906736\C, 0.0355516732,0.0241348864,1.5049341175\N,1.3498730651,-0.0904868818,2. 0891751361\H,1.8251552263,-0.949583257,1.8253975205\H,1.9516747768,0.6 935717772,1.8518760996\H,-0.4242922825,0.9532055844,1.8605909759\H,-0. 5842934212,-0.7972256615,1.8886640624\C,-1.3945885247,0.1517925609,-0. 6098619482\C,-2.0429400243,1.2058202909,-1.1979600231\N,-3.3422220693, 0.8025112025,-1.4543658052\C,-3.5159294706,-0.4546886168,-1.044525822\ N,-2.3503238671,-0.8601398916,-0.5292500282\H,-2.1895671127,-1.7838576 045,-0.1426712374\H,-4.4231838296,-1.034967583,-1.1184342163\H,-4.0605 778913,1.3686077302,-1.8925149005\H,-1.6894337286,2.1919260292,-1.4552 901303\H,0.4406525906,-0.9159083118,-0.4320107915\H,0.5939160152,0.836 2481082,-0.4486985813\\Version=ES64L-G16RevC.01\State=1-A\HF=-360.5741 235\RMSD=6.413e-09\RMSF=5.701e-06\Dipole=-1.9656108,-0.172568,-1.70147 8\Quadrupole=10.152056,-0.0298988,-10.1221572,0.1731019,7.0955011,-3.2 152007\PG=C01 [X(C5H10N3)]\\@ The archive entry for this job was punched. THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 26 minutes 18.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:50:34 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-13362/514267/Gau-25660.chk" ---------------------------------- C5H10N3(+1) protonated histamine 3 ---------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0133735486,0.0120191928,-0.0606906736 C,0,0.0355516732,0.0241348864,1.5049341175 N,0,1.3498730651,-0.0904868818,2.0891751361 H,0,1.8251552263,-0.949583257,1.8253975205 H,0,1.9516747768,0.6935717772,1.8518760996 H,0,-0.4242922825,0.9532055844,1.8605909759 H,0,-0.5842934212,-0.7972256615,1.8886640624 C,0,-1.3945885247,0.1517925609,-0.6098619482 C,0,-2.0429400243,1.2058202909,-1.1979600231 N,0,-3.3422220693,0.8025112025,-1.4543658052 C,0,-3.5159294706,-0.4546886168,-1.044525822 N,0,-2.3503238671,-0.8601398916,-0.5292500282 H,0,-2.1895671127,-1.7838576045,-0.1426712374 H,0,-4.4231838296,-1.034967583,-1.1184342163 H,0,-4.0605778913,1.3686077302,-1.8925149005 H,0,-1.6894337286,2.1919260292,-1.4552901303 H,0,0.4406525906,-0.9159083118,-0.4320107915 H,0,0.5939160152,0.8362481082,-0.4486985813 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5664 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4929 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4429 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.096 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0982 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0166 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0165 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3701 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3943 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3844 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.0787 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3337 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.0141 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.3374 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0142 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 113.3175 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.3719 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.3332 calculate D2E/DX2 analytically ! ! A4 A(8,1,17) 109.7159 calculate D2E/DX2 analytically ! ! A5 A(8,1,18) 108.1993 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.6826 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.6287 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 108.53 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 109.015 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 108.5504 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 108.2537 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 106.4877 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8255 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 112.5501 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 108.3287 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 131.8909 calculate D2E/DX2 analytically ! ! A17 A(1,8,12) 123.0223 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 104.9983 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 107.4277 calculate D2E/DX2 analytically ! ! A20 A(8,9,16) 130.5858 calculate D2E/DX2 analytically ! ! A21 A(10,9,16) 121.9855 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 109.8735 calculate D2E/DX2 analytically ! ! A23 A(9,10,15) 125.605 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 124.5206 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 106.898 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 126.5234 calculate D2E/DX2 analytically ! ! A27 A(12,11,14) 126.5782 calculate D2E/DX2 analytically ! ! A28 A(8,12,11) 110.8015 calculate D2E/DX2 analytically ! ! A29 A(8,12,13) 125.0604 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 124.1355 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -179.2247 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -57.0201 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 58.5816 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 58.0264 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,6) -179.769 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -64.1673 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -58.4509 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,6) 63.7537 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,7) 179.3555 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 104.7061 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,12) -71.3306 calculate D2E/DX2 analytically ! ! D12 D(17,1,8,9) -132.7355 calculate D2E/DX2 analytically ! ! D13 D(17,1,8,12) 51.2277 calculate D2E/DX2 analytically ! ! D14 D(18,1,8,9) -16.7066 calculate D2E/DX2 analytically ! ! D15 D(18,1,8,12) 167.2566 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -59.7168 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) 63.2531 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,4) 178.0895 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,5) -58.9406 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,4) 62.8815 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,5) -174.1486 calculate D2E/DX2 analytically ! ! D22 D(1,8,9,10) -176.8299 calculate D2E/DX2 analytically ! ! D23 D(1,8,9,16) 3.5382 calculate D2E/DX2 analytically ! ! D24 D(12,8,9,10) -0.2694 calculate D2E/DX2 analytically ! ! D25 D(12,8,9,16) -179.9013 calculate D2E/DX2 analytically ! ! D26 D(1,8,12,11) 177.2801 calculate D2E/DX2 analytically ! ! D27 D(1,8,12,13) -3.2935 calculate D2E/DX2 analytically ! ! D28 D(9,8,12,11) 0.3335 calculate D2E/DX2 analytically ! ! D29 D(9,8,12,13) 179.7599 calculate D2E/DX2 analytically ! ! D30 D(8,9,10,11) 0.1249 calculate D2E/DX2 analytically ! ! D31 D(8,9,10,15) -179.5534 calculate D2E/DX2 analytically ! ! D32 D(16,9,10,11) 179.7953 calculate D2E/DX2 analytically ! ! D33 D(16,9,10,15) 0.1171 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) 0.083 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,14) -179.6967 calculate D2E/DX2 analytically ! ! D36 D(15,10,11,12) 179.7655 calculate D2E/DX2 analytically ! ! D37 D(15,10,11,14) -0.0143 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,8) -0.261 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,13) -179.6937 calculate D2E/DX2 analytically ! ! D40 D(14,11,12,8) 179.5186 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,13) 0.0858 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 -0.013374 0.012019 -0.060691 2 6 0 0.035552 0.024135 1.504934 3 7 0 1.349873 -0.090487 2.089175 4 1 0 1.825155 -0.949583 1.825398 5 1 0 1.951675 0.693572 1.851876 6 1 0 -0.424292 0.953206 1.860591 7 1 0 -0.584293 -0.797226 1.888664 8 6 0 -1.394589 0.151793 -0.609862 9 6 0 -2.042940 1.205820 -1.197960 10 7 0 -3.342222 0.802511 -1.454366 11 6 0 -3.515929 -0.454689 -1.044526 12 7 0 -2.350324 -0.860140 -0.529250 13 1 0 -2.189567 -1.783858 -0.142671 14 1 0 -4.423184 -1.034968 -1.118434 15 1 0 -4.060578 1.368608 -1.892515 16 1 0 -1.689434 2.191926 -1.455290 17 1 0 0.440653 -0.915908 -0.432011 18 1 0 0.593916 0.836248 -0.448699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566436 0.000000 3 N 2.547719 1.442885 0.000000 4 H 2.803961 2.062403 1.016621 0.000000 5 H 2.825569 2.059136 1.016476 1.648231 0.000000 6 H 2.178534 1.095956 2.071040 2.946499 2.390127 7 H 2.186506 1.098221 2.068981 2.415090 2.941932 8 C 1.492944 2.556161 3.856886 4.184527 4.189410 9 C 2.614896 3.608621 4.898658 5.361774 5.051816 10 N 3.694380 4.557706 5.947259 6.366197 6.242471 11 C 3.667921 4.397958 5.799031 6.083467 6.293039 12 N 2.538020 3.257645 4.597823 4.794475 5.156644 13 H 2.822714 3.306750 4.514009 4.548330 5.221663 14 H 4.654184 5.280538 6.671506 6.907617 7.242197 15 H 4.644973 5.488947 6.874285 7.337488 7.115007 16 H 3.083193 4.054358 5.197117 5.743198 5.141992 17 H 1.097756 2.190786 2.804350 2.648372 3.176437 18 H 1.094853 2.188145 2.805550 3.142715 2.675165 6 7 8 9 10 6 H 0.000000 7 H 1.757953 0.000000 8 C 2.772521 2.792820 0.000000 9 C 3.469664 3.958168 1.370107 0.000000 10 N 4.418819 4.619651 2.220337 1.384390 0.000000 11 C 4.469909 4.161181 2.248742 2.224979 1.333677 12 N 3.564991 2.994851 1.394251 2.193137 2.145719 13 H 3.823711 2.770680 2.144061 3.173847 3.120651 14 H 5.368292 4.882237 3.292330 3.270018 2.158160 15 H 5.242226 5.574289 3.198959 2.140039 1.014138 16 H 3.759000 4.619350 2.227965 1.078698 2.159209 17 H 3.081840 2.539711 2.130663 3.355092 4.278822 18 H 2.526509 3.085398 2.109171 2.766042 4.062719 11 12 13 14 15 11 C 0.000000 12 N 1.337362 0.000000 13 H 2.083091 1.014170 0.000000 14 H 1.079489 2.162048 2.549901 0.000000 15 H 2.083300 3.122623 4.062102 2.551050 0.000000 16 H 3.241818 3.257212 4.216629 4.242606 2.547811 17 H 4.030191 2.793227 2.784800 4.913477 5.254823 18 H 4.348834 3.398936 3.834890 5.396414 4.902278 16 17 18 16 H 0.000000 17 H 3.904229 0.000000 18 H 2.839855 1.758926 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 -1.093428 0.305794 0.652475 2 6 0 -2.027437 -0.171567 -0.510915 3 7 0 -3.443894 -0.078184 -0.252369 4 1 0 -3.735220 -0.628490 0.551254 5 1 0 -3.752211 0.880211 -0.112220 6 1 0 -1.796921 0.416793 -1.406356 7 1 0 -1.790346 -1.215845 -0.754554 8 6 0 0.359281 0.204258 0.323527 9 6 0 1.291117 1.153034 -0.006166 10 7 0 2.475870 0.492238 -0.282291 11 6 0 2.306007 -0.822634 -0.137544 12 7 0 1.032659 -1.012575 0.224454 13 1 0 0.623038 -1.921800 0.409007 14 1 0 3.054728 -1.586843 -0.281414 15 1 0 3.349107 0.932869 -0.550203 16 1 0 1.209924 2.227294 -0.060606 17 1 0 -1.310162 -0.278209 1.556375 18 1 0 -1.317624 1.350360 0.891898 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3270185 1.0198500 0.9407133 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 370.7384639394 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= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514267/Gau-25660.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) = -360.574123474 A.U. after 1 cycles NFock= 1 Conv=0.34D-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=60310228. 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= 8.52D+01 4.20D+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= 9.29D+00 7.22D-01. 54 vectors produced by pass 2 Test12= 5.79D-15 1.75D-09 XBig12= 6.75D-02 4.58D-02. 54 vectors produced by pass 3 Test12= 5.79D-15 1.75D-09 XBig12= 1.25D-04 1.51D-03. 54 vectors produced by pass 4 Test12= 5.79D-15 1.75D-09 XBig12= 1.19D-07 3.64D-05. 31 vectors produced by pass 5 Test12= 5.79D-15 1.75D-09 XBig12= 7.36D-11 8.33D-07. 3 vectors produced by pass 6 Test12= 5.79D-15 1.75D-09 XBig12= 3.86D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 304 with 57 vectors. Isotropic polarizability for W= 0.000000 67.97 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 -- -14.61040 -14.60610 -14.43281 -10.47696 -10.42406 Alpha occ. eigenvalues -- -10.41547 -10.35043 -10.34926 -1.25093 -1.11953 Alpha occ. eigenvalues -- -1.00971 -0.97820 -0.89357 -0.86916 -0.80865 Alpha occ. eigenvalues -- -0.77792 -0.73893 -0.71299 -0.66223 -0.65756 Alpha occ. eigenvalues -- -0.63707 -0.62314 -0.60053 -0.56686 -0.55416 Alpha occ. eigenvalues -- -0.52363 -0.51529 -0.48352 -0.43510 -0.35129 Alpha virt. eigenvalues -- -0.19691 -0.14769 -0.11326 -0.08267 -0.04818 Alpha virt. eigenvalues -- -0.04027 -0.02929 -0.00614 0.00032 0.01966 Alpha virt. eigenvalues -- 0.02206 0.03241 0.04869 0.07239 0.08436 Alpha virt. eigenvalues -- 0.10505 0.12198 0.14805 0.18393 0.23902 Alpha virt. eigenvalues -- 0.31045 0.33347 0.35717 0.37202 0.37984 Alpha virt. eigenvalues -- 0.38498 0.39532 0.41069 0.43108 0.44221 Alpha virt. eigenvalues -- 0.46414 0.52394 0.54928 0.56545 0.57720 Alpha virt. eigenvalues -- 0.60805 0.61721 0.62612 0.63102 0.63473 Alpha virt. eigenvalues -- 0.66231 0.68036 0.70842 0.71866 0.74417 Alpha virt. eigenvalues -- 0.76722 0.77351 0.78346 0.80754 0.81019 Alpha virt. eigenvalues -- 0.85193 0.86904 0.94834 0.99416 1.04610 Alpha virt. eigenvalues -- 1.09091 1.10204 1.12223 1.14815 1.15655 Alpha virt. eigenvalues -- 1.19553 1.23931 1.25474 1.31770 1.33137 Alpha virt. eigenvalues -- 1.41567 1.43190 1.51432 1.54178 1.61021 Alpha virt. eigenvalues -- 1.67193 1.69421 1.71801 1.76703 1.80663 Alpha virt. eigenvalues -- 1.82445 1.86235 1.89887 1.92723 1.95325 Alpha virt. eigenvalues -- 1.97902 1.98473 2.01047 2.03411 2.11086 Alpha virt. eigenvalues -- 2.12289 2.12719 2.16355 2.19500 2.26031 Alpha virt. eigenvalues -- 2.33704 2.36186 2.37754 2.38906 2.44943 Alpha virt. eigenvalues -- 2.48290 2.51961 2.57452 2.63754 2.79707 Alpha virt. eigenvalues -- 2.84982 2.92065 3.66358 3.68559 3.82603 Alpha virt. eigenvalues -- 3.92509 4.03632 4.08018 4.26328 4.38497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343389 0.312492 -0.064895 -0.003451 -0.003082 -0.054096 2 C 0.312492 4.866389 0.368996 -0.042130 -0.042238 0.384048 3 N -0.064895 0.368996 6.796813 0.323605 0.325173 -0.035500 4 H -0.003451 -0.042130 0.323605 0.430888 -0.030823 0.005823 5 H -0.003082 -0.042238 0.325173 -0.030823 0.426264 -0.004855 6 H -0.054096 0.384048 -0.035500 0.005823 -0.004855 0.559143 7 H -0.058141 0.380011 -0.037249 -0.004086 0.006128 -0.031646 8 C 0.302675 -0.029002 0.006339 0.000225 0.000191 0.001951 9 C -0.057048 -0.001212 -0.000003 0.000002 0.000003 0.002059 10 N 0.004171 -0.000076 -0.000000 -0.000000 -0.000000 -0.000059 11 C 0.005217 0.000248 0.000001 0.000000 0.000000 -0.000029 12 N -0.064618 -0.000830 0.000059 -0.000000 0.000003 -0.000300 13 H -0.003714 0.000946 -0.000035 -0.000001 0.000001 -0.000015 14 H -0.000107 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H -0.000060 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 H -0.002192 0.000084 0.000001 0.000000 0.000001 0.000011 17 H 0.354411 -0.034273 0.000788 0.003944 -0.000399 0.005078 18 H 0.361441 -0.028416 0.001499 -0.000341 0.003713 -0.004556 7 8 9 10 11 12 1 C -0.058141 0.302675 -0.057048 0.004171 0.005217 -0.064618 2 C 0.380011 -0.029002 -0.001212 -0.000076 0.000248 -0.000830 3 N -0.037249 0.006339 -0.000003 -0.000000 0.000001 0.000059 4 H -0.004086 0.000225 0.000002 -0.000000 0.000000 -0.000000 5 H 0.006128 0.000191 0.000003 -0.000000 0.000000 0.000003 6 H -0.031646 0.001951 0.002059 -0.000059 -0.000029 -0.000300 7 H 0.593166 -0.001808 0.000054 -0.000006 0.000001 0.003448 8 C -0.001808 4.643027 0.594461 -0.020771 -0.074184 0.328401 9 C 0.000054 0.594461 4.924357 0.322899 -0.105442 -0.051564 10 N -0.000006 -0.020771 0.322899 6.620518 0.432972 -0.071756 11 C 0.000001 -0.074184 -0.105442 0.432972 4.681712 0.409991 12 N 0.003448 0.328401 -0.051564 -0.071756 0.409991 6.743015 13 H 0.001030 -0.020588 0.007125 0.003372 -0.028585 0.317663 14 H 0.000002 0.001865 0.003341 -0.032741 0.375240 -0.031821 15 H -0.000000 0.004091 -0.019214 0.319461 -0.026806 0.003777 16 H 0.000008 -0.026689 0.375525 -0.038888 0.004669 0.003861 17 H -0.004292 -0.024039 0.003209 -0.000141 0.000092 -0.005329 18 H 0.004924 -0.024032 -0.005594 0.000083 -0.000102 0.003971 13 14 15 16 17 18 1 C -0.003714 -0.000107 -0.000060 -0.002192 0.354411 0.361441 2 C 0.000946 0.000001 -0.000000 0.000084 -0.034273 -0.028416 3 N -0.000035 -0.000000 -0.000000 0.000001 0.000788 0.001499 4 H -0.000001 0.000000 -0.000000 0.000000 0.003944 -0.000341 5 H 0.000001 0.000000 -0.000000 0.000001 -0.000399 0.003713 6 H -0.000015 0.000000 -0.000000 0.000011 0.005078 -0.004556 7 H 0.001030 0.000002 -0.000000 0.000008 -0.004292 0.004924 8 C -0.020588 0.001865 0.004091 -0.026689 -0.024039 -0.024032 9 C 0.007125 0.003341 -0.019214 0.375525 0.003209 -0.005594 10 N 0.003372 -0.032741 0.319461 -0.038888 -0.000141 0.000083 11 C -0.028585 0.375240 -0.026806 0.004669 0.000092 -0.000102 12 N 0.317663 -0.031821 0.003777 0.003861 -0.005329 0.003971 13 H 0.322502 -0.000858 -0.000059 -0.000078 0.001591 -0.000032 14 H -0.000858 0.416010 -0.001047 -0.000064 -0.000000 0.000002 15 H -0.000059 -0.001047 0.313817 -0.002135 0.000003 -0.000003 16 H -0.000078 -0.000064 -0.002135 0.443852 0.000008 0.001656 17 H 0.001591 -0.000000 0.000003 0.000008 0.545767 -0.029421 18 H -0.000032 0.000002 -0.000003 0.001656 -0.029421 0.524235 Mulliken charges: 1 1 C -0.372392 2 C -0.135038 3 N -0.685591 4 H 0.316346 5 H 0.319920 6 H 0.172942 7 H 0.148455 8 C 0.337887 9 C 0.007043 10 N -0.539038 11 C 0.325006 12 N -0.587970 13 H 0.399732 14 H 0.270177 15 H 0.408176 16 H 0.240369 17 H 0.183003 18 H 0.190973 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001585 2 C 0.186359 3 N -0.049326 8 C 0.337887 9 C 0.247412 10 N -0.130862 11 C 0.595183 12 N -0.188238 APT charges: 1 1 C -0.071270 2 C 0.518672 3 N -0.545197 4 H 0.168152 5 H 0.172287 6 H -0.024522 7 H -0.049058 8 C 0.252446 9 C -0.024246 10 N -0.237721 11 C 0.161338 12 N -0.245442 13 H 0.298787 14 H 0.165064 15 H 0.325704 16 H 0.137695 17 H -0.008979 18 H 0.006290 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073959 2 C 0.445092 3 N -0.204758 8 C 0.252446 9 C 0.113449 10 N 0.087984 11 C 0.326402 12 N 0.053345 Electronic spatial extent (au): = 1215.0543 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5325 Y= -0.4672 Z= 0.9818 Tot= 6.6224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8479 YY= -32.1886 ZZ= -47.2209 XY= -2.7085 XZ= -8.9778 YZ= -2.5125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.9046 YY= 0.5639 ZZ= -14.4685 XY= -2.7085 XZ= -8.9778 YZ= -2.5125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.2694 YYY= -5.0953 ZZZ= 0.8074 XYY= 14.4344 XXY= 11.3958 XXZ= 8.2990 XZZ= 1.0660 YZZ= -1.0384 YYZ= 1.0482 XYZ= 1.2292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.3640 YYYY= -148.0284 ZZZZ= -102.9591 XXXY= -30.5040 XXXZ= -133.9119 YYYX= -7.5410 YYYZ= -7.0569 ZZZX= -9.0922 ZZZY= -4.7365 XXYY= -173.4209 XXZZ= -227.6907 YYZZ= -50.9047 XXYZ= -20.1569 YYXZ= -7.9851 ZZXY= 0.3474 N-N= 3.707384639394D+02 E-N=-1.566959562571D+03 KE= 3.570643563037D+02 Exact polarizability: 94.529 -1.568 66.920 -7.053 -1.828 42.473 Approx polarizability: 125.542 -0.858 109.660 -12.454 -4.640 62.151 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 --- -4.9837 -0.7130 0.0002 0.0006 0.0009 1.2923 Low frequencies --- 48.2717 95.8471 115.1499 Diagonal vibrational polarizability: 29.4846214 39.8780661 30.4451930 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 -- 48.2710 95.8469 115.1498 Red. masses -- 2.5642 2.1024 4.3921 Frc consts -- 0.0035 0.0114 0.0343 IR Inten -- 2.5714 1.6718 7.2355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 0.07 -0.00 -0.08 0.03 -0.00 -0.08 -0.19 2 6 0.00 0.13 -0.05 -0.00 -0.16 0.07 -0.18 -0.01 -0.06 3 7 0.00 0.09 -0.04 -0.00 0.18 -0.07 -0.13 0.09 0.20 4 1 -0.02 -0.12 -0.20 -0.18 0.43 0.04 -0.02 0.09 0.23 5 1 0.02 0.05 0.20 0.18 0.27 -0.32 -0.03 0.11 0.30 6 1 0.02 0.34 0.09 0.18 -0.41 -0.05 -0.30 -0.00 -0.09 7 1 0.00 0.19 -0.29 -0.19 -0.27 0.33 -0.30 -0.02 -0.12 8 6 -0.00 -0.07 0.05 -0.00 -0.05 0.02 0.00 -0.07 -0.20 9 6 -0.09 -0.03 -0.11 -0.05 -0.00 0.02 0.00 -0.02 -0.07 10 7 -0.06 0.03 -0.10 -0.03 0.05 -0.02 0.09 0.05 0.16 11 6 0.05 0.03 0.05 0.03 0.04 -0.03 0.14 0.04 0.15 12 7 0.09 -0.03 0.14 0.05 -0.02 -0.01 0.09 -0.03 -0.07 13 1 0.17 -0.04 0.27 0.09 -0.04 -0.02 0.12 -0.05 -0.11 14 1 0.11 0.07 0.10 0.06 0.08 -0.06 0.21 0.08 0.30 15 1 -0.11 0.07 -0.19 -0.05 0.10 -0.03 0.11 0.09 0.30 16 1 -0.18 -0.05 -0.22 -0.10 -0.01 0.04 -0.05 -0.03 -0.08 17 1 -0.01 -0.35 -0.07 0.01 -0.01 0.08 0.05 -0.08 -0.17 18 1 -0.00 -0.20 0.31 -0.02 -0.06 -0.05 0.04 -0.08 -0.14 4 5 6 A A A Frequencies -- 316.7283 327.3033 341.3564 Red. masses -- 1.4638 1.7478 2.9517 Frc consts -- 0.0865 0.1103 0.2026 IR Inten -- 39.7760 14.9317 1.1887 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.05 -0.02 0.07 -0.11 -0.01 -0.14 -0.09 2 6 0.00 -0.06 0.06 -0.01 -0.04 -0.08 0.11 -0.09 -0.14 3 7 -0.01 0.05 -0.05 0.02 0.05 0.04 0.18 0.06 0.14 4 1 -0.22 -0.45 -0.46 0.01 -0.33 -0.22 0.35 0.21 0.31 5 1 0.15 0.01 0.56 0.17 0.02 0.58 0.35 0.12 0.13 6 1 0.12 -0.12 0.05 -0.01 -0.12 -0.13 0.05 -0.05 -0.13 7 1 -0.09 -0.09 0.12 -0.09 -0.07 0.01 0.02 -0.09 -0.20 8 6 -0.00 0.06 -0.06 0.01 -0.05 0.09 -0.03 0.08 0.01 9 6 0.04 0.03 -0.05 -0.02 -0.02 0.09 -0.01 0.06 0.00 10 7 0.03 -0.02 0.02 -0.04 0.02 -0.04 -0.05 -0.02 0.01 11 6 -0.02 -0.01 0.03 0.01 0.01 -0.06 -0.11 -0.01 0.02 12 7 -0.05 0.05 -0.04 0.05 -0.03 0.07 -0.11 0.06 0.03 13 1 -0.09 0.07 -0.03 0.09 -0.06 0.06 -0.18 0.10 0.04 14 1 -0.05 -0.04 0.08 0.02 0.03 -0.14 -0.15 -0.05 0.03 15 1 0.06 -0.06 0.05 -0.07 0.04 -0.11 -0.02 -0.07 0.00 16 1 0.09 0.04 -0.07 -0.07 -0.03 0.11 0.04 0.06 -0.02 17 1 0.13 -0.09 0.05 -0.20 0.30 -0.01 0.01 -0.34 -0.21 18 1 -0.07 -0.07 0.10 0.05 0.15 -0.37 -0.23 -0.23 0.07 7 8 9 A A A Frequencies -- 362.3917 623.2768 657.7825 Red. masses -- 3.9569 3.1707 2.9197 Frc consts -- 0.3062 0.7257 0.7443 IR Inten -- 5.6675 46.9461 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.04 0.00 0.00 -0.00 -0.13 0.01 0.06 2 6 0.17 0.06 0.08 0.00 0.00 0.00 -0.01 -0.02 -0.06 3 7 0.19 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 4 1 0.19 -0.09 -0.04 0.00 0.00 0.00 0.08 0.05 0.08 5 1 0.19 -0.00 0.17 0.00 0.00 0.00 0.07 0.02 0.07 6 1 0.21 0.03 0.07 0.00 0.00 0.01 -0.01 0.00 -0.04 7 1 0.23 0.06 0.12 0.00 0.00 -0.00 -0.01 -0.02 -0.06 8 6 -0.09 -0.13 -0.11 -0.00 -0.00 -0.02 0.02 0.03 0.26 9 6 -0.20 -0.07 -0.11 -0.05 -0.01 -0.16 0.01 -0.03 -0.09 10 7 -0.11 0.05 0.10 0.07 0.02 0.27 0.09 -0.00 0.08 11 6 -0.01 0.03 0.08 -0.06 -0.01 -0.20 0.05 -0.00 -0.00 12 7 -0.06 -0.10 -0.14 0.04 0.01 0.15 -0.02 0.01 -0.21 13 1 0.01 -0.14 -0.15 -0.03 -0.01 -0.09 0.19 0.03 0.38 14 1 0.10 0.11 0.20 -0.21 -0.06 -0.79 0.09 -0.01 0.22 15 1 -0.11 0.12 0.22 -0.04 -0.01 -0.13 -0.02 -0.01 -0.30 16 1 -0.33 -0.08 -0.10 -0.10 -0.03 -0.33 -0.06 -0.06 -0.57 17 1 -0.03 0.30 0.14 0.03 -0.00 -0.00 -0.32 0.07 0.05 18 1 0.21 0.20 -0.15 0.00 -0.00 0.01 -0.19 0.02 -0.03 10 11 12 A A A Frequencies -- 667.8255 720.5868 735.9746 Red. masses -- 1.2775 1.2773 2.2950 Frc consts -- 0.3357 0.3908 0.7324 IR Inten -- 0.2641 108.9260 118.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 -0.02 0.06 -0.00 -0.03 0.23 -0.05 -0.07 2 6 0.00 0.01 0.02 -0.01 0.00 0.00 -0.03 -0.02 -0.01 3 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 4 1 -0.04 -0.02 -0.03 -0.07 -0.04 -0.05 -0.28 -0.10 -0.17 5 1 -0.03 -0.01 -0.03 -0.08 -0.02 -0.06 -0.23 -0.04 -0.22 6 1 -0.00 -0.01 0.00 -0.02 -0.03 -0.02 -0.10 0.07 0.03 7 1 0.01 0.01 0.03 -0.02 -0.00 0.03 -0.10 0.00 -0.15 8 6 -0.01 -0.01 -0.10 0.03 -0.00 0.01 0.12 -0.01 0.13 9 6 0.01 0.01 0.07 -0.01 0.02 0.00 -0.02 0.06 -0.00 10 7 -0.01 0.01 0.05 -0.02 0.01 0.01 -0.07 0.02 0.03 11 6 -0.02 0.00 0.00 -0.05 -0.01 -0.12 -0.06 0.01 0.06 12 7 -0.02 -0.01 -0.03 -0.01 -0.01 0.01 -0.06 -0.02 -0.03 13 1 0.17 0.05 0.69 0.12 0.04 0.56 -0.24 -0.01 -0.36 14 1 -0.02 0.01 -0.04 0.07 0.04 0.28 -0.03 0.04 0.06 15 1 -0.19 -0.05 -0.63 0.17 0.04 0.68 -0.13 -0.06 -0.28 16 1 -0.00 0.02 0.11 -0.08 0.00 -0.17 -0.19 0.03 -0.38 17 1 0.10 -0.03 -0.03 0.07 -0.03 -0.04 0.19 0.08 0.01 18 1 0.07 -0.01 0.03 0.08 -0.01 0.02 0.27 -0.02 -0.18 13 14 15 A A A Frequencies -- 759.9738 780.1014 799.1367 Red. masses -- 1.1455 1.5229 1.6045 Frc consts -- 0.3898 0.5460 0.6037 IR Inten -- 9.0824 244.6493 38.1080 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 -0.07 -0.01 -0.02 0.07 0.01 0.01 2 6 -0.00 0.06 -0.02 -0.03 0.00 0.01 -0.02 -0.00 -0.05 3 7 0.00 -0.01 0.01 0.14 0.04 0.10 -0.04 -0.01 -0.01 4 1 0.11 -0.09 -0.01 -0.43 -0.30 -0.39 0.06 0.02 0.05 5 1 -0.14 -0.06 0.04 -0.44 -0.10 -0.47 0.00 -0.00 0.06 6 1 0.03 -0.38 -0.30 -0.04 -0.02 -0.01 -0.02 -0.07 -0.09 7 1 -0.04 -0.07 0.49 -0.03 -0.00 0.00 -0.04 -0.03 0.04 8 6 0.01 -0.00 0.02 -0.03 0.01 0.01 0.05 0.00 0.09 9 6 -0.01 -0.01 0.02 -0.00 -0.02 -0.03 -0.04 0.01 -0.14 10 7 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.00 -0.00 11 6 0.01 -0.00 0.01 0.02 -0.00 0.01 0.01 0.01 0.09 12 7 0.00 -0.02 -0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.05 13 1 -0.01 -0.04 -0.12 0.05 0.01 0.03 0.05 0.02 0.28 14 1 0.03 0.02 0.01 -0.02 -0.02 -0.10 -0.12 -0.02 -0.44 15 1 -0.04 0.01 -0.07 0.02 0.01 0.02 0.04 0.00 0.19 16 1 -0.07 -0.02 -0.13 0.08 -0.01 0.17 0.18 0.07 0.73 17 1 -0.01 -0.35 -0.30 -0.14 -0.03 -0.06 0.00 -0.02 -0.02 18 1 0.03 -0.04 0.45 -0.14 -0.02 -0.04 0.09 0.01 0.04 16 17 18 A A A Frequencies -- 834.6273 940.9988 966.2729 Red. masses -- 1.2937 4.6159 3.9660 Frc consts -- 0.5310 2.4082 2.1818 IR Inten -- 1.0018 2.5511 62.9926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 -0.05 -0.00 0.09 0.20 0.27 2 6 -0.01 0.00 -0.01 0.00 0.03 -0.00 -0.15 -0.17 -0.27 3 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.01 0.04 4 1 0.01 -0.01 -0.00 0.10 -0.02 0.02 -0.19 -0.02 -0.10 5 1 -0.02 -0.00 -0.00 -0.10 -0.03 0.01 0.25 0.08 -0.11 6 1 -0.00 -0.02 -0.03 0.07 -0.06 -0.04 -0.28 0.05 -0.16 7 1 -0.02 -0.01 0.01 -0.07 -0.01 0.08 0.05 -0.10 -0.37 8 6 0.01 0.00 0.03 -0.02 -0.15 0.01 -0.04 0.01 -0.08 9 6 -0.02 -0.00 -0.08 0.08 -0.19 -0.01 0.02 -0.02 0.03 10 7 0.01 0.00 0.05 0.29 0.16 -0.09 0.01 0.02 -0.01 11 6 -0.03 -0.01 -0.11 -0.20 0.21 0.04 -0.01 0.03 -0.00 12 7 0.01 0.00 0.04 -0.17 0.00 0.05 -0.01 -0.08 0.03 13 1 -0.06 -0.01 -0.19 0.04 -0.10 -0.00 0.06 -0.13 -0.06 14 1 0.20 0.06 0.73 -0.48 -0.05 0.13 0.06 0.10 0.00 15 1 -0.08 -0.02 -0.29 0.37 0.04 -0.10 0.02 0.01 -0.00 16 1 0.14 0.04 0.51 -0.38 -0.23 0.12 -0.08 -0.04 -0.10 17 1 -0.01 -0.00 -0.00 -0.06 0.02 0.03 0.25 -0.03 0.16 18 1 0.01 0.00 0.00 0.17 -0.01 -0.06 -0.03 0.13 0.43 19 20 21 A A A Frequencies -- 971.1537 1002.4754 1104.0527 Red. masses -- 1.6101 2.8163 1.7891 Frc consts -- 0.8947 1.6676 1.2849 IR Inten -- 14.5889 7.8675 22.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.12 0.09 0.05 -0.05 0.01 -0.01 -0.01 2 6 -0.04 0.05 -0.10 -0.00 -0.04 0.01 0.00 0.00 0.01 3 7 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 4 1 0.42 -0.12 0.06 -0.24 0.07 -0.03 0.03 -0.00 0.01 5 1 -0.41 -0.13 -0.00 0.26 0.08 -0.00 -0.03 -0.01 0.01 6 1 0.26 -0.19 -0.18 -0.21 0.07 0.03 0.03 0.01 0.02 7 1 -0.32 -0.08 0.17 0.17 0.03 -0.09 -0.03 -0.00 -0.00 8 6 -0.03 -0.02 -0.04 -0.06 -0.03 0.04 -0.02 -0.01 0.01 9 6 -0.01 -0.00 0.02 -0.09 -0.20 0.03 0.14 -0.15 -0.03 10 7 -0.02 -0.02 0.01 -0.01 -0.03 0.00 -0.10 0.03 0.03 11 6 0.03 -0.03 -0.01 0.08 -0.06 -0.02 -0.01 0.08 -0.00 12 7 0.02 0.10 -0.00 0.02 0.26 -0.03 -0.06 0.01 0.01 13 1 -0.07 0.14 0.01 -0.08 0.33 -0.00 -0.04 0.00 0.01 14 1 -0.05 -0.11 0.02 -0.20 -0.36 0.08 0.25 0.36 -0.10 15 1 -0.04 0.03 0.02 -0.17 0.30 0.02 -0.27 0.34 0.05 16 1 0.03 -0.00 -0.07 -0.21 -0.22 0.10 0.69 -0.13 -0.18 17 1 -0.09 0.23 0.29 0.13 -0.11 -0.14 0.05 -0.00 0.00 18 1 0.22 0.04 -0.24 0.19 0.02 0.18 0.00 -0.01 -0.02 22 23 24 A A A Frequencies -- 1127.0040 1144.7415 1176.1276 Red. masses -- 1.3285 3.0763 1.4487 Frc consts -- 0.9942 2.3751 1.1807 IR Inten -- 1.8603 13.1548 24.3922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.03 0.00 -0.00 0.07 0.04 -0.01 -0.01 2 6 -0.07 0.03 0.01 0.30 -0.03 -0.12 0.01 -0.00 -0.01 3 7 0.06 -0.03 -0.01 -0.22 0.03 0.11 -0.01 0.00 0.00 4 1 -0.19 0.07 -0.03 -0.54 -0.03 -0.05 -0.02 -0.00 -0.00 5 1 0.37 0.07 -0.02 -0.22 0.05 -0.07 -0.01 0.00 -0.00 6 1 -0.30 -0.06 -0.11 0.19 -0.09 -0.19 0.01 0.00 -0.00 7 1 0.17 0.05 0.15 0.42 -0.02 -0.04 0.03 0.00 0.01 8 6 0.02 -0.08 -0.02 0.01 -0.04 -0.05 -0.08 0.03 0.02 9 6 0.03 0.07 -0.01 0.02 0.02 0.00 -0.03 -0.00 0.01 10 7 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.06 0.01 11 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.09 0.07 0.02 12 7 -0.00 0.03 0.00 -0.01 0.02 0.01 0.09 0.02 -0.03 13 1 -0.08 0.07 0.01 -0.08 0.05 -0.00 0.69 -0.27 -0.17 14 1 -0.04 -0.01 0.01 -0.01 -0.00 0.01 -0.35 -0.18 0.11 15 1 0.04 -0.10 0.00 -0.00 -0.01 0.01 0.04 -0.21 0.00 16 1 0.23 0.09 -0.08 0.07 0.02 -0.05 0.38 0.02 -0.11 17 1 -0.51 0.02 -0.04 -0.44 -0.03 -0.06 0.09 -0.00 -0.00 18 1 0.52 0.06 0.05 0.09 0.03 -0.03 0.10 0.01 -0.01 25 26 27 A A A Frequencies -- 1205.3516 1275.5762 1289.5076 Red. masses -- 1.3280 2.8311 1.5893 Frc consts -- 1.1368 2.7141 1.5570 IR Inten -- 6.6476 6.0412 0.6444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.07 0.10 0.02 -0.03 0.06 -0.05 2 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 -0.09 0.01 3 7 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.01 0.03 0.00 4 1 0.02 -0.00 0.00 0.26 -0.05 0.02 0.20 -0.06 0.01 5 1 -0.01 -0.00 0.00 -0.23 -0.06 0.02 -0.23 -0.04 0.01 6 1 0.00 0.01 0.01 0.14 0.13 0.22 0.29 0.12 0.23 7 1 -0.02 -0.00 -0.01 -0.23 -0.07 -0.27 -0.04 -0.05 -0.22 8 6 0.03 -0.01 -0.01 0.20 -0.18 -0.05 -0.06 -0.08 0.04 9 6 0.03 0.04 -0.01 0.10 -0.00 -0.03 -0.09 0.06 0.02 10 7 -0.01 0.10 -0.01 -0.14 -0.00 0.04 0.07 0.01 -0.02 11 6 0.00 -0.08 0.01 -0.08 0.06 0.02 0.06 0.01 -0.02 12 7 0.00 -0.07 0.00 0.07 0.10 -0.03 -0.04 -0.01 0.01 13 1 0.01 -0.08 0.00 0.03 0.14 -0.02 -0.24 0.09 0.06 14 1 -0.44 -0.56 0.16 -0.26 -0.10 0.08 0.01 -0.05 -0.00 15 1 -0.24 0.58 0.02 0.03 -0.37 0.02 0.12 -0.08 -0.03 16 1 0.18 0.06 -0.05 -0.18 -0.03 0.05 0.49 0.11 -0.14 17 1 -0.03 -0.01 -0.01 -0.26 -0.14 -0.18 0.13 -0.05 -0.08 18 1 -0.09 -0.01 0.00 -0.26 0.03 0.18 0.40 0.07 0.30 28 29 30 A A A Frequencies -- 1320.2819 1343.1288 1403.3319 Red. masses -- 1.4446 1.3357 1.2175 Frc consts -- 1.4837 1.4197 1.4126 IR Inten -- 0.1429 0.2767 25.8052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 -0.05 0.01 -0.00 -0.02 0.05 0.01 -0.00 2 6 -0.01 0.01 -0.05 -0.01 -0.07 0.02 -0.11 0.01 -0.05 3 7 -0.01 0.00 0.03 -0.00 0.02 -0.01 -0.01 -0.03 0.03 4 1 -0.09 -0.03 -0.03 0.16 -0.03 0.01 -0.11 0.00 0.01 5 1 0.06 0.03 -0.05 -0.15 -0.03 0.01 0.20 0.05 -0.05 6 1 0.21 -0.04 -0.04 0.16 0.10 0.19 0.73 0.17 0.27 7 1 0.32 0.05 0.10 -0.03 -0.04 -0.15 0.31 0.04 0.28 8 6 0.06 -0.00 0.02 -0.04 0.12 -0.01 -0.00 -0.01 -0.00 9 6 0.06 -0.01 -0.02 0.07 -0.01 -0.02 0.00 0.00 0.00 10 7 -0.04 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 11 6 -0.03 -0.01 0.01 -0.03 -0.05 0.01 0.01 0.00 -0.00 12 7 0.02 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 13 1 0.03 0.01 -0.01 0.25 -0.14 -0.07 -0.01 0.01 -0.00 14 1 -0.04 -0.01 0.01 0.13 0.11 -0.04 -0.01 -0.01 0.00 15 1 -0.03 -0.01 0.01 -0.12 0.23 0.02 0.01 -0.02 -0.00 16 1 -0.18 -0.02 0.07 -0.37 -0.04 0.11 0.00 0.00 -0.01 17 1 0.61 0.22 0.32 -0.41 -0.04 -0.15 -0.14 -0.11 -0.14 18 1 0.39 0.02 0.25 0.51 0.07 0.17 -0.18 -0.01 -0.17 31 32 33 A A A Frequencies -- 1405.6063 1458.0962 1503.2741 Red. masses -- 1.1659 2.2168 1.3593 Frc consts -- 1.3572 2.7768 1.8098 IR Inten -- 7.2474 6.7250 11.6093 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.01 0.02 0.01 0.03 -0.01 -0.04 2 6 -0.04 -0.06 0.01 0.02 0.01 -0.01 -0.03 0.01 0.03 3 7 -0.01 0.08 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 4 1 0.35 -0.09 -0.01 -0.05 0.02 0.00 0.01 -0.01 -0.00 5 1 -0.31 -0.04 0.07 0.03 0.00 -0.00 0.03 0.01 -0.01 6 1 -0.33 0.02 0.00 -0.04 0.04 -0.01 0.17 -0.27 -0.12 7 1 0.76 0.08 0.16 -0.10 -0.02 0.04 0.15 0.11 -0.26 8 6 -0.00 -0.01 0.00 -0.01 -0.16 0.02 0.07 -0.02 -0.02 9 6 0.00 0.01 -0.00 0.05 0.13 -0.02 -0.06 0.02 0.02 10 7 0.00 0.00 -0.00 0.02 -0.04 -0.00 0.05 -0.09 -0.01 11 6 0.01 -0.00 -0.00 0.07 -0.07 -0.01 -0.04 0.03 0.01 12 7 -0.01 0.01 0.00 -0.17 0.10 0.04 -0.01 0.02 0.00 13 1 0.01 -0.01 -0.01 0.69 -0.33 -0.16 0.08 -0.02 -0.02 14 1 0.01 -0.00 -0.00 0.24 0.09 -0.07 0.05 0.14 -0.02 15 1 0.00 -0.01 -0.00 -0.10 0.21 0.01 -0.16 0.35 0.02 16 1 0.00 0.01 -0.00 -0.12 0.14 0.02 0.06 0.04 -0.01 17 1 -0.01 -0.03 -0.00 0.23 -0.15 -0.05 -0.24 0.43 0.20 18 1 -0.11 -0.03 -0.13 -0.08 0.04 -0.16 -0.27 -0.17 0.44 34 35 36 A A A Frequencies -- 1512.1213 1519.3882 1573.5078 Red. masses -- 1.8349 1.1083 4.2740 Frc consts -- 2.4720 1.5074 6.2348 IR Inten -- 6.1837 3.8868 11.7520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.04 0.03 -0.02 -0.04 -0.02 -0.03 0.00 2 6 0.02 -0.02 -0.04 0.04 -0.02 -0.06 -0.00 -0.00 0.00 3 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 6 1 -0.15 0.33 0.16 -0.20 0.48 0.23 0.01 -0.01 0.01 7 1 -0.11 -0.13 0.34 -0.16 -0.18 0.50 -0.01 0.00 -0.01 8 6 0.12 0.01 -0.03 -0.01 -0.01 -0.00 0.04 0.09 -0.02 9 6 -0.09 0.01 0.02 0.01 0.00 -0.00 0.04 -0.00 -0.01 10 7 0.07 -0.13 -0.01 -0.01 0.01 0.00 -0.08 -0.19 0.03 11 6 -0.09 0.07 0.02 0.01 -0.01 -0.00 0.29 0.32 -0.10 12 7 0.04 -0.00 -0.01 -0.01 0.00 0.00 -0.16 -0.09 0.05 13 1 -0.09 0.07 0.02 0.03 -0.02 -0.01 -0.09 -0.14 0.03 14 1 -0.00 0.20 -0.01 0.01 -0.02 0.00 -0.50 -0.50 0.18 15 1 -0.24 0.50 0.03 0.03 -0.05 -0.00 -0.16 -0.06 0.05 16 1 0.06 0.02 -0.02 0.00 0.00 0.00 -0.28 -0.03 0.08 17 1 0.15 -0.30 -0.12 -0.14 0.35 0.17 -0.09 0.02 0.01 18 1 0.17 0.14 -0.29 -0.15 -0.14 0.36 0.16 0.01 0.01 37 38 39 A A A Frequencies -- 1664.7427 1702.1871 3042.2287 Red. masses -- 3.8146 1.0955 1.0633 Frc consts -- 6.2287 1.8702 5.7983 IR Inten -- 79.9236 28.7731 24.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.01 2 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 0.02 -0.05 -0.04 3 7 -0.00 0.00 0.00 0.07 -0.01 -0.04 0.00 0.00 0.00 4 1 0.05 -0.05 -0.02 -0.44 0.52 0.18 0.00 0.00 -0.01 5 1 0.04 0.02 -0.06 -0.43 -0.23 0.51 0.00 -0.02 -0.00 6 1 0.02 0.01 0.02 0.06 0.01 0.01 -0.09 -0.25 0.36 7 1 0.01 -0.00 0.01 0.06 0.00 0.01 -0.18 0.83 0.18 8 6 0.30 0.15 -0.09 0.01 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.21 -0.16 0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 10 7 -0.01 0.13 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.06 -0.09 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 7 -0.15 0.03 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.47 -0.29 -0.11 0.01 -0.01 -0.00 -0.00 0.00 -0.00 14 1 0.13 -0.08 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.23 -0.33 -0.04 0.00 -0.01 -0.00 0.00 0.00 -0.00 16 1 0.40 -0.17 -0.10 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.16 -0.01 -0.00 -0.00 0.02 0.01 0.03 0.08 -0.11 18 1 0.12 0.03 -0.01 0.00 -0.00 0.02 0.03 -0.14 -0.03 40 41 42 A A A Frequencies -- 3056.7806 3094.2038 3119.2728 Red. masses -- 1.0668 1.0985 1.1028 Frc consts -- 5.8733 6.1968 6.3219 IR Inten -- 12.8596 11.8737 12.8062 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.07 0.01 -0.03 -0.00 0.01 -0.08 0.01 2 6 0.00 -0.02 -0.00 0.01 0.07 -0.05 -0.00 -0.03 0.02 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 -0.00 0.01 -0.02 0.00 -0.00 0.01 5 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 6 1 0.01 0.02 -0.03 -0.17 -0.45 0.68 0.06 0.18 -0.27 7 1 -0.05 0.21 0.05 0.08 -0.34 -0.08 -0.05 0.22 0.05 8 6 -0.00 0.00 -0.00 -0.00 -0.00 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 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 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 -0.18 -0.49 0.72 0.01 0.02 -0.04 0.08 0.21 -0.34 18 1 -0.08 0.37 0.07 -0.09 0.40 0.09 -0.17 0.78 0.18 43 44 45 A A A Frequencies -- 3316.9787 3319.8012 3502.6204 Red. masses -- 1.1007 1.1032 1.0487 Frc consts -- 7.1353 7.1638 7.5802 IR Inten -- 44.9536 13.0874 3.7986 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 0.03 -0.02 -0.04 4 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.21 -0.42 0.55 5 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.21 0.66 0.06 6 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.05 0.00 0.01 -0.08 0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.05 -0.05 -0.01 -0.04 0.04 0.01 -0.00 0.00 0.00 12 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.02 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 14 1 -0.57 0.59 0.11 0.38 -0.39 -0.07 0.00 -0.00 -0.00 15 1 0.01 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 16 1 -0.04 0.55 -0.03 -0.06 0.83 -0.04 -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 -- 3592.5925 3614.5824 3621.6923 Red. masses -- 1.0955 1.0810 1.0860 Frc consts -- 8.3304 8.3214 8.3924 IR Inten -- 3.1099 247.5198 70.1505 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 -0.08 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 0.20 0.37 -0.55 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.22 0.68 0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 -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 7 0.00 0.00 -0.00 -0.03 -0.02 0.01 -0.06 -0.03 0.02 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 7 -0.00 0.00 -0.00 -0.03 -0.06 0.01 0.02 0.03 -0.01 13 1 -0.00 -0.00 -0.00 0.35 0.77 -0.16 -0.20 -0.45 0.09 14 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.00 15 1 -0.00 -0.00 0.00 0.43 0.22 -0.13 0.74 0.38 -0.23 16 1 -0.00 0.00 -0.00 -0.00 0.01 -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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 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 -- 285.243546 1769.614292 1918.481574 X 0.999967 -0.002875 -0.007591 Y 0.002817 0.999967 -0.007613 Z 0.007613 0.007592 0.999942 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30365 0.04895 0.04515 Rotational constants (GHZ): 6.32702 1.01985 0.94071 Zero-point vibrational energy 419147.6 (Joules/Mol) 100.17869 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.45 137.90 165.67 455.70 470.92 (Kelvin) 491.14 521.40 896.76 946.40 960.85 1036.76 1058.90 1093.43 1122.39 1149.78 1200.84 1353.89 1390.25 1397.27 1442.34 1588.49 1621.51 1647.03 1692.19 1734.23 1835.27 1855.31 1899.59 1932.46 2019.08 2022.35 2097.88 2162.88 2175.61 2186.06 2263.93 2395.19 2449.07 4377.09 4398.03 4451.87 4487.94 4772.39 4776.45 5039.49 5168.94 5200.58 5210.81 Zero-point correction= 0.159645 (Hartree/Particle) Thermal correction to Energy= 0.167556 Thermal correction to Enthalpy= 0.168500 Thermal correction to Gibbs Free Energy= 0.126521 Sum of electronic and zero-point Energies= -360.414479 Sum of electronic and thermal Energies= -360.406567 Sum of electronic and thermal Enthalpies= -360.405623 Sum of electronic and thermal Free Energies= -360.447602 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.143 29.299 88.352 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.058 Rotational 0.889 2.981 28.362 Vibrational 103.366 23.337 19.932 Vibration 1 0.595 1.978 4.887 Vibration 2 0.603 1.952 3.537 Vibration 3 0.608 1.937 3.180 Vibration 4 0.704 1.642 1.327 Vibration 5 0.711 1.621 1.273 Vibration 6 0.721 1.593 1.206 Vibration 7 0.736 1.550 1.112 Q Log10(Q) Ln(Q) Total Bot 0.637140D-58 -58.195765 -134.000702 Total V=0 0.172080D+16 15.235730 35.081565 Vib (Bot) 0.387769D-71 -71.411426 -164.430886 Vib (Bot) 1 0.428326D+01 0.631774 1.454713 Vib (Bot) 2 0.214288D+01 0.330999 0.762153 Vib (Bot) 3 0.177666D+01 0.249605 0.574736 Vib (Bot) 4 0.594669D+00 -0.225725 -0.519751 Vib (Bot) 5 0.571809D+00 -0.242749 -0.558951 Vib (Bot) 6 0.543495D+00 -0.264805 -0.609735 Vib (Bot) 7 0.504972D+00 -0.296732 -0.683251 Vib (V=0) 0.104729D+03 2.020069 4.651380 Vib (V=0) 1 0.481234D+01 0.682356 1.571183 Vib (V=0) 2 0.270044D+01 0.431435 0.993416 Vib (V=0) 3 0.234568D+01 0.370268 0.852575 Vib (V=0) 4 0.127694D+01 0.106169 0.244464 Vib (V=0) 5 0.125958D+01 0.100227 0.230780 Vib (V=0) 6 0.123850D+01 0.092897 0.213903 Vib (V=0) 7 0.121063D+01 0.083012 0.191142 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466433D+08 7.668789 17.658040 Rotational 0.352267D+06 5.546872 12.772144 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003127 0.000014038 0.000002402 2 6 -0.000001170 -0.000000778 -0.000002666 3 7 0.000005023 0.000001827 -0.000006159 4 1 -0.000001390 0.000000461 0.000002138 5 1 -0.000002177 -0.000000620 0.000001661 6 1 -0.000000327 0.000000350 0.000000660 7 1 -0.000003874 -0.000001323 0.000000216 8 6 -0.000001618 -0.000020951 0.000009398 9 6 -0.000008543 0.000007094 -0.000001062 10 7 0.000014865 0.000007493 -0.000005657 11 6 -0.000009280 -0.000009109 0.000005620 12 7 0.000011522 0.000006741 -0.000003072 13 1 -0.000003527 -0.000001974 -0.000001617 14 1 -0.000003609 0.000001477 0.000000336 15 1 -0.000004424 -0.000002294 -0.000001193 16 1 0.000003553 0.000000899 0.000001574 17 1 0.000000532 -0.000002341 -0.000001724 18 1 0.000001317 -0.000000990 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020951 RMS 0.000005710 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013454 RMS 0.000002983 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 --- 0.00101 0.00286 0.00372 0.00838 0.00937 Eigenvalues --- 0.01115 0.01234 0.02192 0.02292 0.03789 Eigenvalues --- 0.04356 0.04535 0.04619 0.04787 0.05428 Eigenvalues --- 0.07694 0.08750 0.10400 0.10578 0.10940 Eigenvalues --- 0.11501 0.11878 0.13370 0.14444 0.15086 Eigenvalues --- 0.15621 0.18048 0.22774 0.23089 0.23454 Eigenvalues --- 0.24752 0.31098 0.32857 0.33344 0.33623 Eigenvalues --- 0.34326 0.34815 0.38491 0.38549 0.38920 Eigenvalues --- 0.40855 0.44388 0.44927 0.45129 0.46503 Eigenvalues --- 0.46552 0.49812 0.58508 Angle between quadratic step and forces= 71.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016233 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96013 -0.00000 0.00000 -0.00001 -0.00001 2.96012 R2 2.82125 -0.00000 0.00000 -0.00000 -0.00000 2.82125 R3 2.07446 0.00000 0.00000 0.00001 0.00001 2.07447 R4 2.06897 0.00000 0.00000 -0.00000 -0.00000 2.06897 R5 2.72666 0.00000 0.00000 -0.00001 -0.00001 2.72665 R6 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R7 2.07534 0.00000 0.00000 0.00001 0.00001 2.07534 R8 1.92114 -0.00000 0.00000 -0.00001 -0.00001 1.92113 R9 1.92086 -0.00000 0.00000 -0.00001 -0.00001 1.92085 R10 2.58913 0.00001 0.00000 0.00002 0.00002 2.58915 R11 2.63475 -0.00000 0.00000 -0.00003 -0.00003 2.63473 R12 2.61612 -0.00000 0.00000 -0.00002 -0.00002 2.61609 R13 2.03844 0.00000 0.00000 0.00000 0.00000 2.03845 R14 2.52028 0.00001 0.00000 0.00002 0.00002 2.52030 R15 1.91644 0.00000 0.00000 0.00001 0.00001 1.91645 R16 2.52725 0.00001 0.00000 0.00002 0.00002 2.52727 R17 2.03994 0.00000 0.00000 0.00000 0.00000 2.03994 R18 1.91650 0.00000 0.00000 0.00000 0.00000 1.91651 A1 1.97776 -0.00000 0.00000 -0.00002 -0.00002 1.97774 A2 1.90890 0.00000 0.00000 0.00000 0.00000 1.90890 A3 1.90822 0.00000 0.00000 0.00002 0.00002 1.90825 A4 1.91490 0.00000 0.00000 -0.00000 -0.00000 1.91490 A5 1.88843 0.00000 0.00000 0.00001 0.00001 1.88844 A6 1.86196 -0.00000 0.00000 -0.00001 -0.00001 1.86196 A7 2.01810 -0.00000 0.00000 -0.00001 -0.00001 2.01809 A8 1.89421 0.00000 0.00000 -0.00000 -0.00000 1.89421 A9 1.90267 -0.00000 0.00000 -0.00001 -0.00001 1.90267 A10 1.89456 0.00000 0.00000 -0.00000 -0.00000 1.89456 A11 1.88938 0.00000 0.00000 0.00003 0.00003 1.88941 A12 1.85856 -0.00000 0.00000 -0.00001 -0.00001 1.85855 A13 1.96918 0.00000 0.00000 0.00002 0.00002 1.96920 A14 1.96437 -0.00000 0.00000 0.00001 0.00001 1.96438 A15 1.89069 0.00000 0.00000 0.00004 0.00004 1.89073 A16 2.30193 -0.00001 0.00000 -0.00010 -0.00010 2.30183 A17 2.14714 0.00001 0.00000 0.00009 0.00009 2.14724 A18 1.83257 0.00000 0.00000 0.00000 0.00000 1.83257 A19 1.87497 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A20 2.27915 -0.00000 0.00000 -0.00004 -0.00004 2.27911 A21 2.12905 0.00000 0.00000 0.00004 0.00004 2.12909 A22 1.91765 0.00000 0.00000 0.00001 0.00001 1.91766 A23 2.19222 0.00000 0.00000 0.00004 0.00004 2.19226 A24 2.17329 -0.00001 0.00000 -0.00005 -0.00005 2.17325 A25 1.86572 -0.00000 0.00000 -0.00001 -0.00001 1.86571 A26 2.20825 -0.00000 0.00000 -0.00002 -0.00002 2.20823 A27 2.20921 0.00000 0.00000 0.00003 0.00003 2.20924 A28 1.93385 0.00000 0.00000 0.00000 0.00000 1.93385 A29 2.18272 0.00000 0.00000 0.00004 0.00004 2.18275 A30 2.16657 -0.00000 0.00000 -0.00004 -0.00004 2.16653 D1 -3.12806 0.00000 0.00000 0.00001 0.00001 -3.12805 D2 -0.99519 -0.00000 0.00000 -0.00001 -0.00001 -0.99520 D3 1.02244 -0.00000 0.00000 -0.00002 -0.00002 1.02242 D4 1.01275 0.00000 0.00000 0.00002 0.00002 1.01277 D5 -3.13756 0.00000 0.00000 0.00001 0.00001 -3.13755 D6 -1.11993 0.00000 0.00000 -0.00001 -0.00001 -1.11994 D7 -1.02016 0.00000 0.00000 0.00002 0.00002 -1.02014 D8 1.11271 -0.00000 0.00000 0.00000 0.00000 1.11272 D9 3.13034 -0.00000 0.00000 -0.00001 -0.00001 3.13033 D10 1.82747 0.00000 0.00000 -0.00027 -0.00027 1.82720 D11 -1.24495 0.00000 0.00000 -0.00024 -0.00024 -1.24519 D12 -2.31667 -0.00000 0.00000 -0.00028 -0.00028 -2.31696 D13 0.89409 -0.00000 0.00000 -0.00025 -0.00025 0.89384 D14 -0.29159 -0.00000 0.00000 -0.00029 -0.00029 -0.29187 D15 2.91918 -0.00000 0.00000 -0.00025 -0.00025 2.91892 D16 -1.04226 -0.00000 0.00000 -0.00008 -0.00008 -1.04234 D17 1.10397 0.00000 0.00000 -0.00001 -0.00001 1.10397 D18 3.10825 -0.00000 0.00000 -0.00007 -0.00007 3.10818 D19 -1.02871 0.00000 0.00000 0.00001 0.00001 -1.02870 D20 1.09749 -0.00000 0.00000 -0.00007 -0.00007 1.09742 D21 -3.03947 0.00000 0.00000 0.00000 0.00000 -3.03946 D22 -3.08626 -0.00000 0.00000 0.00001 0.00001 -3.08625 D23 0.06175 -0.00000 0.00000 0.00002 0.00002 0.06178 D24 -0.00470 -0.00000 0.00000 -0.00002 -0.00002 -0.00472 D25 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D26 3.09412 -0.00000 0.00000 -0.00005 -0.00005 3.09407 D27 -0.05748 -0.00000 0.00000 -0.00005 -0.00005 -0.05753 D28 0.00582 -0.00000 0.00000 -0.00002 -0.00002 0.00580 D29 3.13740 0.00000 0.00000 -0.00002 -0.00002 3.13738 D30 0.00218 0.00000 0.00000 0.00005 0.00005 0.00223 D31 -3.13380 0.00000 0.00000 -0.00001 -0.00001 -3.13381 D32 3.13802 0.00000 0.00000 0.00003 0.00003 3.13805 D33 0.00204 -0.00000 0.00000 -0.00002 -0.00002 0.00202 D34 0.00145 -0.00000 0.00000 -0.00006 -0.00006 0.00139 D35 -3.13630 -0.00000 0.00000 -0.00006 -0.00006 -3.13636 D36 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D37 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D38 -0.00456 0.00000 0.00000 0.00004 0.00004 -0.00451 D39 -3.13625 0.00000 0.00000 0.00005 0.00005 -3.13620 D40 3.13319 0.00000 0.00000 0.00005 0.00005 3.13324 D41 0.00150 0.00000 0.00000 0.00005 0.00005 0.00155 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-3.121822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5664 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4929 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4429 -DE/DX = 0.0 ! ! R6 R(2,6) 1.096 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0166 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0165 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3701 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3943 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3844 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0787 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3337 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0141 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3374 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0142 -DE/DX = 0.0 ! ! A1 A(2,1,8) 113.3175 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.3719 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.3332 -DE/DX = 0.0 ! ! A4 A(8,1,17) 109.7159 -DE/DX = 0.0 ! ! A5 A(8,1,18) 108.1993 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.6826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6287 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.53 -DE/DX = 0.0 ! ! A9 A(1,2,7) 109.015 -DE/DX = 0.0 ! ! A10 A(3,2,6) 108.5504 -DE/DX = 0.0 ! ! A11 A(3,2,7) 108.2537 -DE/DX = 0.0 ! ! A12 A(6,2,7) 106.4877 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8255 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.5501 -DE/DX = 0.0 ! ! A15 A(4,3,5) 108.3287 -DE/DX = 0.0 ! ! A16 A(1,8,9) 131.8909 -DE/DX = 0.0 ! ! A17 A(1,8,12) 123.0223 -DE/DX = 0.0 ! ! A18 A(9,8,12) 104.9983 -DE/DX = 0.0 ! ! A19 A(8,9,10) 107.4277 -DE/DX = 0.0 ! ! A20 A(8,9,16) 130.5858 -DE/DX = 0.0 ! ! A21 A(10,9,16) 121.9855 -DE/DX = 0.0 ! ! A22 A(9,10,11) 109.8735 -DE/DX = 0.0 ! ! A23 A(9,10,15) 125.605 -DE/DX = 0.0 ! ! A24 A(11,10,15) 124.5206 -DE/DX = 0.0 ! ! A25 A(10,11,12) 106.898 -DE/DX = 0.0 ! ! A26 A(10,11,14) 126.5234 -DE/DX = 0.0 ! ! A27 A(12,11,14) 126.5782 -DE/DX = 0.0 ! ! A28 A(8,12,11) 110.8015 -DE/DX = 0.0 ! ! A29 A(8,12,13) 125.0604 -DE/DX = 0.0 ! ! A30 A(11,12,13) 124.1355 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.2247 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -57.0201 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 58.5816 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 58.0264 -DE/DX = 0.0 ! ! D5 D(17,1,2,6) -179.769 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -64.1673 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -58.4509 -DE/DX = 0.0 ! ! D8 D(18,1,2,6) 63.7537 -DE/DX = 0.0 ! ! D9 D(18,1,2,7) 179.3555 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 104.7061 -DE/DX = 0.0 ! ! D11 D(2,1,8,12) -71.3306 -DE/DX = 0.0 ! ! D12 D(17,1,8,9) -132.7355 -DE/DX = 0.0 ! ! D13 D(17,1,8,12) 51.2277 -DE/DX = 0.0 ! ! D14 D(18,1,8,9) -16.7066 -DE/DX = 0.0 ! ! D15 D(18,1,8,12) 167.2566 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -59.7168 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) 63.2531 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) 178.0895 -DE/DX = 0.0 ! ! D19 D(6,2,3,5) -58.9406 -DE/DX = 0.0 ! ! D20 D(7,2,3,4) 62.8815 -DE/DX = 0.0 ! ! D21 D(7,2,3,5) -174.1486 -DE/DX = 0.0 ! ! D22 D(1,8,9,10) -176.8299 -DE/DX = 0.0 ! ! D23 D(1,8,9,16) 3.5382 -DE/DX = 0.0 ! ! D24 D(12,8,9,10) -0.2694 -DE/DX = 0.0 ! ! D25 D(12,8,9,16) -179.9013 -DE/DX = 0.0 ! ! D26 D(1,8,12,11) 177.2801 -DE/DX = 0.0 ! ! D27 D(1,8,12,13) -3.2935 -DE/DX = 0.0 ! ! D28 D(9,8,12,11) 0.3335 -DE/DX = 0.0 ! ! D29 D(9,8,12,13) 179.7599 -DE/DX = 0.0 ! ! D30 D(8,9,10,11) 0.1249 -DE/DX = 0.0 ! ! D31 D(8,9,10,15) -179.5534 -DE/DX = 0.0 ! ! D32 D(16,9,10,11) 179.7953 -DE/DX = 0.0 ! ! D33 D(16,9,10,15) 0.1171 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 0.083 -DE/DX = 0.0 ! ! D35 D(9,10,11,14) -179.6967 -DE/DX = 0.0 ! ! D36 D(15,10,11,12) 179.7655 -DE/DX = 0.0 ! ! D37 D(15,10,11,14) -0.0143 -DE/DX = 0.0 ! ! D38 D(10,11,12,8) -0.261 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) -179.6937 -DE/DX = 0.0 ! ! D40 D(14,11,12,8) 179.5186 -DE/DX = 0.0 ! ! D41 D(14,11,12,13) 0.0858 -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 0.260546D+01 0.662242D+01 0.220900D+02 x -0.196561D+01 -0.499608D+01 -0.166651D+02 y -0.172569D+00 -0.438627D+00 -0.146310D+01 z -0.170148D+01 -0.432473D+01 -0.144257D+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 0.679740D+02 0.100727D+02 0.112074D+02 aniso 0.469206D+02 0.695292D+01 0.773617D+01 xx 0.853521D+02 0.126479D+02 0.140727D+02 yx 0.164799D+01 0.244207D+00 0.271717D+00 yy 0.641268D+02 0.950261D+01 0.105731D+02 zx 0.202296D+02 0.299772D+01 0.333541D+01 zy -0.848250D+01 -0.125698D+01 -0.139858D+01 zz 0.544430D+02 0.806762D+01 0.897644D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.06926584 -0.03101288 0.09245824 6 -2.10282967 0.14490612 -1.91090194 7 -1.30064428 0.50913770 -4.49130743 1 -0.28660136 2.12242012 -4.73584337 1 -0.26144253 -0.96391120 -5.15455469 1 -3.23272764 -1.58787590 -1.81051922 1 -3.37101654 1.70555542 -1.39796866 6 -0.86724027 -0.44207963 2.72180363 6 -0.89239329 -2.53926109 4.23995277 7 -2.11373506 -1.88545058 6.45917117 6 -2.84144603 0.52538228 6.35839967 7 -2.10859961 1.42061655 4.11151943 1 -2.40776744 3.21912589 3.52088684 1 -3.82709906 1.55796540 7.81566077 1 -2.41153186 -3.04825337 7.95314494 1 -0.14383535 -4.40980074 3.93011766 1 1.21421997 1.69732175 0.01955617 1 1.32783032 -1.59832087 -0.39765501 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.260546D+01 0.662242D+01 0.220900D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.260546D+01 0.662242D+01 0.220900D+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 0.679740D+02 0.100727D+02 0.112074D+02 aniso 0.469206D+02 0.695292D+01 0.773617D+01 xx 0.472747D+02 0.700538D+01 0.779454D+01 yx -0.612282D+01 -0.907308D+00 -0.100952D+01 yy 0.652060D+02 0.966253D+01 0.107510D+02 zx -0.130443D+02 -0.193297D+01 -0.215072D+01 zy -0.572619D+01 -0.848533D+00 -0.944121D+00 zz 0.914412D+02 0.135502D+02 0.150766D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 3\\1,1\C,-0.0133735486,0.012 0191928,-0.0606906736\C,0.0355516732,0.0241348864,1.5049341175\N,1.349 8730651,-0.0904868818,2.0891751361\H,1.8251552263,-0.949583257,1.82539 75205\H,1.9516747768,0.6935717772,1.8518760996\H,-0.4242922825,0.95320 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IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 15 minutes 11.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 16.4 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:51:51 2020.