Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89601/Gau-20755.inp" -scrdir="/home/scan-user-1/run/89601/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6652164.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- n4cn double opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0.6669 -0.01849 0. C 0.58598 -0.88694 -1.2374 H 1.41767 -1.59076 -1.21614 H -0.36235 -1.42363 -1.23337 H 0.65631 -0.25032 -2.11993 C 1.97481 0.73932 -0.00004 H 2.02686 1.35999 -0.89501 H 2.02685 1.36009 0.89488 H 2.79156 0.01794 0.00001 C 0.58601 -0.88688 1.23745 H 0.65643 -0.25022 2.11994 H -0.36235 -1.42352 1.2335 H 1.41766 -1.59075 1.21617 C -0.46838 1.0018 -0.00001 H -0.35392 1.62854 0.88876 H -0.35392 1.62853 -0.88879 C -1.77681 0.35428 0. N -2.80556 -0.18086 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 estimate D2E/DX2 ! ! R2 R(1,6) 1.5116 estimate D2E/DX2 ! ! R3 R(1,10) 1.5139 estimate D2E/DX2 ! ! R4 R(1,14) 1.5264 estimate D2E/DX2 ! ! R5 R(2,3) 1.0897 estimate D2E/DX2 ! ! R6 R(2,4) 1.0897 estimate D2E/DX2 ! ! R7 R(2,5) 1.0905 estimate D2E/DX2 ! ! R8 R(6,7) 1.0904 estimate D2E/DX2 ! ! R9 R(6,8) 1.0904 estimate D2E/DX2 ! ! R10 R(6,9) 1.0897 estimate D2E/DX2 ! ! R11 R(10,11) 1.0905 estimate D2E/DX2 ! ! R12 R(10,12) 1.0897 estimate D2E/DX2 ! ! R13 R(10,13) 1.0897 estimate D2E/DX2 ! ! R14 R(14,15) 1.0935 estimate D2E/DX2 ! ! R15 R(14,16) 1.0935 estimate D2E/DX2 ! ! R16 R(14,17) 1.4599 estimate D2E/DX2 ! ! R17 R(17,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.5007 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.645 estimate D2E/DX2 ! ! A3 A(2,1,14) 110.1018 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.5007 estimate D2E/DX2 ! ! A5 A(6,1,14) 107.965 estimate D2E/DX2 ! ! A6 A(10,1,14) 110.1016 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.2861 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.0279 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8538 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.2447 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0984 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.2833 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.0681 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.0681 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.4595 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.3228 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9427 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.9426 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.8538 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.0279 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.2861 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.2834 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0985 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.2446 estimate D2E/DX2 ! ! A25 A(1,14,15) 107.7731 estimate D2E/DX2 ! ! A26 A(1,14,16) 107.7731 estimate D2E/DX2 ! ! A27 A(1,14,17) 111.7232 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.7319 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.3662 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.3662 estimate D2E/DX2 ! ! A31 L(14,17,18,4,-1) 178.9921 estimate D2E/DX2 ! ! A32 L(14,17,18,4,-2) 179.4325 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.4582 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -179.5775 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -59.2293 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -59.703 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.2614 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -179.3904 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 179.0155 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -61.0202 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 59.328 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.5985 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -179.8519 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.1267 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.8478 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -59.6026 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.1225 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.2769 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.2727 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9978 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.3866 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.2651 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.699 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.2255 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.5738 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.4621 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -59.3318 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 61.0165 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -179.0193 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -178.0902 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -60.9038 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 60.503 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -58.5944 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 58.592 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9988 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 60.9014 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 178.0878 estimate D2E/DX2 ! ! D36 D(10,1,14,17) -60.5054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666901 -0.018492 0.000000 2 6 0 0.585983 -0.886940 -1.237401 3 1 0 1.417668 -1.590763 -1.216143 4 1 0 -0.362346 -1.423626 -1.233371 5 1 0 0.656309 -0.250315 -2.119933 6 6 0 1.974813 0.739323 -0.000035 7 1 0 2.026860 1.359994 -0.895014 8 1 0 2.026851 1.360093 0.894877 9 1 0 2.791558 0.017944 0.000010 10 6 0 0.586013 -0.886881 1.237445 11 1 0 0.656430 -0.250221 2.119944 12 1 0 -0.362345 -1.423516 1.233497 13 1 0 1.417658 -1.590752 1.216165 14 6 0 -0.468378 1.001804 -0.000008 15 1 0 -0.353917 1.628542 0.888760 16 1 0 -0.353916 1.628529 -0.888785 17 6 0 -1.776805 0.354280 -0.000003 18 7 0 -2.805555 -0.180855 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513906 0.000000 3 H 2.124780 1.089733 0.000000 4 H 2.134234 1.089668 1.787927 0.000000 5 H 2.132597 1.090459 1.786982 1.788941 0.000000 6 C 1.511594 2.470760 2.686751 3.414935 2.685480 7 H 2.133252 2.691109 3.030050 3.683929 2.443754 8 H 2.133252 3.416411 3.679003 4.241084 3.682510 9 H 2.124969 2.685994 2.440193 3.680552 3.020829 10 C 1.513906 2.474846 2.684622 2.700447 3.417915 11 H 2.132597 3.417914 3.675053 3.695877 4.239877 12 H 2.134234 2.700477 3.032681 2.466868 3.695883 13 H 2.124781 2.684589 2.432308 3.032585 3.675047 14 C 1.526389 2.492022 3.428929 2.723075 2.706807 15 H 2.131827 3.425146 4.234744 3.717424 3.688210 16 H 2.131827 2.707864 3.689107 3.071557 2.462993 17 C 2.471975 2.941861 3.932791 2.585119 3.283243 18 N 3.476250 3.678620 4.615458 3.005820 4.059981 6 7 8 9 10 6 C 0.000000 7 H 1.090380 0.000000 8 H 1.090381 1.789891 0.000000 9 H 1.089706 1.785197 1.785197 0.000000 10 C 2.470761 3.416412 2.691145 2.685960 0.000000 11 H 2.685450 3.682505 2.443758 3.020729 1.090458 12 H 3.414935 4.241083 3.683938 3.680544 1.089668 13 H 2.686785 3.679009 3.030153 2.440192 1.089734 14 C 2.457250 2.674986 2.674950 3.405167 2.492020 15 H 2.646441 2.986983 2.395863 3.643887 2.707841 16 H 2.646421 2.395881 2.986898 3.643892 3.425144 17 C 3.771325 4.034894 4.034882 4.580727 2.941882 18 N 4.868125 5.150485 5.150483 5.600642 3.678651 11 12 13 14 15 11 H 0.000000 12 H 1.788942 0.000000 13 H 1.786983 1.787926 0.000000 14 C 2.706835 2.723041 3.428929 0.000000 15 H 2.462999 3.071477 3.689109 1.093531 0.000000 16 H 3.688218 3.717409 4.234744 1.093531 1.777545 17 C 3.283326 2.585107 3.932786 1.459886 2.106716 18 N 4.060088 3.005827 4.615452 2.619366 3.174010 16 17 18 16 H 0.000000 17 C 2.106717 0.000000 18 N 3.174011 1.159610 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 0.666901 -0.018492 0.000000 2 6 0 0.585983 -0.886940 -1.237401 3 1 0 1.417668 -1.590763 -1.216143 4 1 0 -0.362346 -1.423626 -1.233371 5 1 0 0.656309 -0.250315 -2.119933 6 6 0 1.974813 0.739323 -0.000035 7 1 0 2.026860 1.359994 -0.895014 8 1 0 2.026851 1.360093 0.894877 9 1 0 2.791558 0.017944 0.000010 10 6 0 0.586013 -0.886881 1.237445 11 1 0 0.656430 -0.250221 2.119944 12 1 0 -0.362345 -1.423516 1.233497 13 1 0 1.417658 -1.590752 1.216165 14 6 0 -0.468378 1.001804 -0.000008 15 1 0 -0.353917 1.628542 0.888760 16 1 0 -0.353916 1.628529 -0.888785 17 6 0 -1.776805 0.354280 -0.000003 18 7 0 -2.805555 -0.180855 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765845 1.7564320 1.7396860 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058240288 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.497069375 A.U. after 22 cycles NFock= 22 Conv=0.40D-09 -V/T= 2.0086 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.45016 -14.26402 -10.24342 -10.24063 -10.23892 Alpha occ. eigenvalues -- -10.23891 -10.16320 -1.01115 -0.84712 -0.75541 Alpha occ. eigenvalues -- -0.75077 -0.74904 -0.64368 -0.54020 -0.52671 Alpha occ. eigenvalues -- -0.52395 -0.46694 -0.45333 -0.42864 -0.41307 Alpha occ. eigenvalues -- -0.41011 -0.40962 -0.40788 -0.40548 -0.30545 Alpha occ. eigenvalues -- -0.29352 -0.27580 -0.02740 Alpha virt. eigenvalues -- 0.05200 0.07022 0.09047 0.10437 0.10932 Alpha virt. eigenvalues -- 0.11147 0.13105 0.13361 0.13946 0.15375 Alpha virt. eigenvalues -- 0.15523 0.16457 0.17877 0.19711 0.21114 Alpha virt. eigenvalues -- 0.21361 0.24229 0.36378 0.45554 0.45660 Alpha virt. eigenvalues -- 0.47389 0.48485 0.53668 0.54446 0.58935 Alpha virt. eigenvalues -- 0.60791 0.63135 0.66626 0.68523 0.71434 Alpha virt. eigenvalues -- 0.71666 0.73895 0.77490 0.78307 0.79187 Alpha virt. eigenvalues -- 0.80515 0.82305 0.82537 0.85203 0.86467 Alpha virt. eigenvalues -- 0.86526 0.88342 0.89516 0.90240 0.91398 Alpha virt. eigenvalues -- 0.92189 0.94893 0.95317 0.99559 1.02429 Alpha virt. eigenvalues -- 1.03755 1.20233 1.23066 1.30153 1.43378 Alpha virt. eigenvalues -- 1.44576 1.46070 1.46189 1.47601 1.51072 Alpha virt. eigenvalues -- 1.56806 1.59339 1.65755 1.73958 1.75504 Alpha virt. eigenvalues -- 1.80317 1.80693 1.80745 1.82756 1.84876 Alpha virt. eigenvalues -- 1.85805 1.88642 1.89191 1.97571 1.97584 Alpha virt. eigenvalues -- 1.99829 2.00954 2.01239 2.03186 2.04862 Alpha virt. eigenvalues -- 2.07141 2.07290 2.07827 2.09030 2.09606 Alpha virt. eigenvalues -- 2.10484 2.15715 2.18525 2.28947 2.29318 Alpha virt. eigenvalues -- 2.30194 2.35422 2.39084 2.40415 2.51140 Alpha virt. eigenvalues -- 2.58016 2.59567 2.62342 2.62391 2.63716 Alpha virt. eigenvalues -- 2.65387 2.66975 2.68473 2.74647 2.82903 Alpha virt. eigenvalues -- 2.83438 2.85761 2.86427 2.89928 2.90409 Alpha virt. eigenvalues -- 2.92144 2.98675 3.01117 3.13794 3.20474 Alpha virt. eigenvalues -- 3.21242 3.21405 3.35784 3.37626 3.38504 Alpha virt. eigenvalues -- 3.40729 3.42016 3.42405 3.48388 3.50375 Alpha virt. eigenvalues -- 4.11666 4.18560 4.32432 4.49496 4.50758 Alpha virt. eigenvalues -- 4.52205 4.76935 Beta occ. eigenvalues -- -14.44478 -14.25789 -10.24184 -10.23948 -10.23830 Beta occ. eigenvalues -- -10.23829 -10.16266 -1.00474 -0.83764 -0.74876 Beta occ. eigenvalues -- -0.74691 -0.74656 -0.63554 -0.53341 -0.52010 Beta occ. eigenvalues -- -0.51947 -0.46330 -0.45148 -0.42591 -0.41136 Beta occ. eigenvalues -- -0.40828 -0.40511 -0.40474 -0.40169 -0.29503 Beta occ. eigenvalues -- -0.27176 -0.26790 Beta virt. eigenvalues -- 0.03359 0.07015 0.07565 0.09315 0.10908 Beta virt. eigenvalues -- 0.11149 0.12024 0.13384 0.13786 0.14302 Beta virt. eigenvalues -- 0.15824 0.16325 0.16783 0.18193 0.19863 Beta virt. eigenvalues -- 0.21656 0.23051 0.24714 0.36746 0.45809 Beta virt. eigenvalues -- 0.45988 0.47870 0.48773 0.54095 0.55112 Beta virt. eigenvalues -- 0.59360 0.60907 0.63775 0.67185 0.68847 Beta virt. eigenvalues -- 0.71839 0.72059 0.74099 0.77728 0.79217 Beta virt. eigenvalues -- 0.79467 0.80714 0.82632 0.82926 0.85472 Beta virt. eigenvalues -- 0.86622 0.86886 0.88559 0.89856 0.90327 Beta virt. eigenvalues -- 0.91764 0.92578 0.95161 0.95693 1.00300 Beta virt. eigenvalues -- 1.02668 1.04382 1.20681 1.23334 1.30600 Beta virt. eigenvalues -- 1.43558 1.44820 1.46533 1.46821 1.47873 Beta virt. eigenvalues -- 1.51595 1.57776 1.60255 1.66369 1.74179 Beta virt. eigenvalues -- 1.76189 1.80693 1.81067 1.81199 1.82984 Beta virt. eigenvalues -- 1.85242 1.86055 1.88829 1.89860 1.97999 Beta virt. eigenvalues -- 1.98253 2.00030 2.01409 2.01660 2.03561 Beta virt. eigenvalues -- 2.05176 2.07253 2.07885 2.08473 2.09189 Beta virt. eigenvalues -- 2.10082 2.10704 2.16189 2.19065 2.29160 Beta virt. eigenvalues -- 2.29674 2.30391 2.35623 2.39192 2.40591 Beta virt. eigenvalues -- 2.51632 2.58222 2.59731 2.62561 2.62755 Beta virt. eigenvalues -- 2.64077 2.65780 2.67321 2.68827 2.75548 Beta virt. eigenvalues -- 2.83491 2.83505 2.85892 2.86707 2.90168 Beta virt. eigenvalues -- 2.90754 2.92478 2.98982 3.01820 3.13930 Beta virt. eigenvalues -- 3.20783 3.21387 3.21509 3.36000 3.37739 Beta virt. eigenvalues -- 3.38620 3.40876 3.42257 3.42580 3.48568 Beta virt. eigenvalues -- 3.50645 4.12286 4.19423 4.32903 4.49795 Beta virt. eigenvalues -- 4.50942 4.52510 4.77473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 8.148556 0.174481 -0.066329 -0.052332 -0.090208 0.062049 2 C 0.174481 5.074613 0.332669 0.365504 0.319244 -0.034105 3 H -0.066329 0.332669 0.605318 -0.018417 -0.011075 0.005006 4 H -0.052332 0.365504 -0.018417 0.509338 -0.013742 0.006622 5 H -0.090208 0.319244 -0.011075 -0.013742 0.606584 0.006386 6 C 0.062049 -0.034105 0.005006 0.006622 0.006386 5.148139 7 H -0.098515 -0.002673 0.003016 0.000531 0.014872 0.319988 8 H -0.098517 0.007311 0.000980 -0.000058 0.001245 0.319985 9 H -0.057764 -0.003088 0.008086 0.000223 0.001946 0.360328 10 C 0.174481 -0.039229 -0.000773 -0.000505 0.007818 -0.034105 11 H -0.090207 0.007818 0.000940 0.000509 0.000107 0.006386 12 H -0.052335 -0.000504 0.000990 0.005028 0.000509 0.006622 13 H -0.066329 -0.000772 0.010370 0.000990 0.000940 0.005006 14 C -0.228480 -0.012586 0.012261 0.004940 0.018081 0.008236 15 H -0.142247 0.008792 0.000139 0.000775 0.001501 0.006078 16 H -0.142246 0.000369 0.001145 0.001827 0.017468 0.006078 17 C -0.106391 -0.001263 0.001534 0.018943 0.002885 0.007199 18 N 0.007416 -0.002974 -0.000134 -0.000034 -0.000672 -0.000334 7 8 9 10 11 12 1 N -0.098515 -0.098517 -0.057764 0.174481 -0.090207 -0.052335 2 C -0.002673 0.007311 -0.003088 -0.039229 0.007818 -0.000504 3 H 0.003016 0.000980 0.008086 -0.000773 0.000940 0.000990 4 H 0.000531 -0.000058 0.000223 -0.000505 0.000509 0.005028 5 H 0.014872 0.001245 0.001946 0.007818 0.000107 0.000509 6 C 0.319988 0.319985 0.360328 -0.034105 0.006386 0.006622 7 H 0.614373 -0.000315 -0.015010 0.007311 0.001245 -0.000058 8 H -0.000315 0.614377 -0.015010 -0.002672 0.014872 0.000531 9 H -0.015010 -0.015010 0.579575 -0.003088 0.001946 0.000223 10 C 0.007311 -0.002672 -0.003088 5.074618 0.319245 0.365500 11 H 0.001245 0.014872 0.001946 0.319245 0.606584 -0.013741 12 H -0.000058 0.000531 0.000223 0.365500 -0.013741 0.509341 13 H 0.000980 0.003015 0.008086 0.332670 -0.011075 -0.018415 14 C 0.012366 0.012366 0.008967 -0.012587 0.018080 0.004941 15 H 0.005688 0.020032 0.000900 0.000369 0.017467 0.001828 16 H 0.020031 0.005689 0.000900 0.008792 0.001501 0.000776 17 C 0.000513 0.000514 -0.000094 -0.001264 0.002884 0.018945 18 N -0.000018 -0.000018 -0.000004 -0.002974 -0.000671 -0.000034 13 14 15 16 17 18 1 N -0.066329 -0.228480 -0.142247 -0.142246 -0.106391 0.007416 2 C -0.000772 -0.012586 0.008792 0.000369 -0.001263 -0.002974 3 H 0.010370 0.012261 0.000139 0.001145 0.001534 -0.000134 4 H 0.000990 0.004940 0.000775 0.001827 0.018943 -0.000034 5 H 0.000940 0.018081 0.001501 0.017468 0.002885 -0.000672 6 C 0.005006 0.008236 0.006078 0.006078 0.007199 -0.000334 7 H 0.000980 0.012366 0.005688 0.020031 0.000513 -0.000018 8 H 0.003015 0.012366 0.020032 0.005689 0.000514 -0.000018 9 H 0.008086 0.008967 0.000900 0.000900 -0.000094 -0.000004 10 C 0.332670 -0.012587 0.000369 0.008792 -0.001264 -0.002974 11 H -0.011075 0.018080 0.017467 0.001501 0.002884 -0.000671 12 H -0.018415 0.004941 0.001828 0.000776 0.018945 -0.000034 13 H 0.605316 0.012261 0.001145 0.000139 0.001534 -0.000134 14 C 0.012261 5.448036 0.315804 0.315805 0.367153 -0.121657 15 H 0.001145 0.315804 0.662970 0.012578 -0.026879 -0.000509 16 H 0.000139 0.315805 0.012578 0.662969 -0.026880 -0.000509 17 C 0.001534 0.367153 -0.026879 -0.026880 4.710297 0.821347 18 N -0.000134 -0.121657 -0.000509 -0.000509 0.821347 6.840923 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 1.507448 -0.093156 -0.033558 -0.022431 -0.059585 -0.205969 2 C -0.093156 0.221331 -0.051495 -0.021635 -0.069781 0.010198 3 H -0.033558 -0.051495 0.032536 0.007116 0.017738 0.008487 4 H -0.022431 -0.021635 0.007116 0.007529 0.009236 0.002573 5 H -0.059585 -0.069781 0.017738 0.009236 0.060656 0.009491 6 C -0.205969 0.010198 0.008487 0.002573 0.009491 0.355162 7 H -0.067532 0.000532 0.003405 0.000510 0.011383 -0.071100 8 H -0.067534 0.003002 0.000972 0.000142 0.001239 -0.071103 9 H -0.025395 0.000317 0.004558 0.000273 0.002311 -0.029000 10 C -0.093156 0.005302 0.002955 0.002652 0.003683 0.010198 11 H -0.059584 0.003683 0.000936 0.000470 0.000330 0.009491 12 H -0.022434 0.002652 0.001313 0.001649 0.000470 0.002573 13 H -0.033558 0.002955 0.006593 0.001313 0.000936 0.008487 14 C -0.468370 0.027391 0.008095 0.009785 0.020112 0.051736 15 H -0.106425 0.004699 0.000339 0.000577 0.001512 0.009697 16 H -0.106425 0.004740 0.001189 0.002057 0.013826 0.009696 17 C -0.063341 0.007201 0.001198 0.006958 0.003732 0.003880 18 N 0.008538 -0.001307 -0.000169 -0.003923 -0.000642 -0.000274 7 8 9 10 11 12 1 N -0.067532 -0.067534 -0.025395 -0.093156 -0.059584 -0.022434 2 C 0.000532 0.003002 0.000317 0.005302 0.003683 0.002652 3 H 0.003405 0.000972 0.004558 0.002955 0.000936 0.001313 4 H 0.000510 0.000142 0.000273 0.002652 0.000470 0.001649 5 H 0.011383 0.001239 0.002311 0.003683 0.000330 0.000470 6 C -0.071100 -0.071103 -0.029000 0.010198 0.009491 0.002573 7 H 0.065997 0.025447 0.012573 0.003002 0.001239 0.000142 8 H 0.025447 0.066001 0.012573 0.000533 0.011383 0.000510 9 H 0.012573 0.012573 0.009564 0.000317 0.002311 0.000273 10 C 0.003002 0.000533 0.000317 0.221334 -0.069781 -0.021639 11 H 0.001239 0.011383 0.002311 -0.069781 0.060655 0.009237 12 H 0.000142 0.000510 0.000273 -0.021639 0.009237 0.007532 13 H 0.000972 0.003404 0.004558 -0.051495 0.017738 0.007117 14 C 0.015374 0.015374 0.005068 0.027391 0.020111 0.009786 15 H 0.006158 0.016046 0.000925 0.004740 0.013826 0.002058 16 H 0.016045 0.006159 0.000925 0.004699 0.001512 0.000577 17 C 0.000377 0.000377 0.000114 0.007201 0.003731 0.006959 18 N -0.000019 -0.000019 -0.000004 -0.001307 -0.000642 -0.003923 13 14 15 16 17 18 1 N -0.033558 -0.468370 -0.106425 -0.106425 -0.063341 0.008538 2 C 0.002955 0.027391 0.004699 0.004740 0.007201 -0.001307 3 H 0.006593 0.008095 0.000339 0.001189 0.001198 -0.000169 4 H 0.001313 0.009785 0.000577 0.002057 0.006958 -0.003923 5 H 0.000936 0.020112 0.001512 0.013826 0.003732 -0.000642 6 C 0.008487 0.051736 0.009697 0.009696 0.003880 -0.000274 7 H 0.000972 0.015374 0.006158 0.016045 0.000377 -0.000019 8 H 0.003404 0.015374 0.016046 0.006159 0.000377 -0.000019 9 H 0.004558 0.005068 0.000925 0.000925 0.000114 -0.000004 10 C -0.051495 0.027391 0.004740 0.004699 0.007201 -0.001307 11 H 0.017738 0.020111 0.013826 0.001512 0.003731 -0.000642 12 H 0.007117 0.009786 0.002058 0.000577 0.006959 -0.003923 13 H 0.032535 0.008095 0.001189 0.000339 0.001198 -0.000169 14 C 0.008095 0.528119 -0.067271 -0.067270 0.096424 -0.013146 15 H 0.001189 -0.067271 0.108054 0.041499 -0.002825 -0.000709 16 H 0.000339 -0.067270 0.041499 0.108052 -0.002825 -0.000709 17 C 0.001198 0.096424 -0.002825 -0.002825 0.094531 -0.117312 18 N -0.000169 -0.013146 -0.000709 -0.000709 -0.117312 0.439482 Mulliken charges and spin densities: 1 2 1 N -0.275083 -0.012467 2 C -0.193606 0.056628 3 H 0.114273 0.012207 4 H 0.169854 0.004850 5 H 0.116110 0.026646 6 C -0.205566 0.114224 7 H 0.115675 0.024503 8 H 0.115674 0.024505 9 H 0.122877 0.002264 10 C -0.193607 0.056628 11 H 0.116109 0.026645 12 H 0.169853 0.004852 13 H 0.114274 0.012207 14 C -0.183988 0.226806 15 H 0.113568 0.034088 16 H 0.113569 0.034087 17 C 0.209024 0.047579 18 N -0.539010 0.303746 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.275083 -0.012467 2 C 0.206631 0.100332 6 C 0.148660 0.165496 10 C 0.206629 0.100333 14 C 0.043149 0.294982 17 C 0.209024 0.047579 18 N -0.539010 0.303746 Electronic spatial extent (au): = 829.2672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.0510 Y= 0.0150 Z= 0.0000 Tot= 7.0510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7796 YY= -42.5515 ZZ= -42.2615 XY= -1.7956 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2487 YY= 5.9794 ZZ= 6.2694 XY= -1.7956 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.5372 YYY= -2.4211 ZZZ= 0.0000 XYY= 3.4710 XXY= 3.8233 XXZ= 0.0000 XZZ= 2.2867 YZZ= -1.4269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.4810 YYYY= -223.6775 ZZZZ= -212.1055 XXXY= -16.3271 XXXZ= -0.0001 YYYX= -0.9713 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= -0.0002 XXYY= -150.3547 XXZZ= -149.5603 YYZZ= -70.2292 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.3260 N-N= 3.159058240288D+02 E-N=-1.341709837067D+03 KE= 3.038930484625D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.70322 227.21361 81.07546 75.79030 2 C(13) 0.02403 27.00876 9.63740 9.00915 3 H(1) -0.00130 -5.81721 -2.07572 -1.94041 4 H(1) -0.00101 -4.49584 -1.60423 -1.49965 5 H(1) -0.00086 -3.83667 -1.36902 -1.27978 6 C(13) 0.01193 13.40869 4.78455 4.47266 7 H(1) -0.00137 -6.13396 -2.18875 -2.04607 8 H(1) -0.00137 -6.13380 -2.18869 -2.04602 9 H(1) -0.00212 -9.47764 -3.38186 -3.16140 10 C(13) 0.02403 27.00934 9.63760 9.00935 11 H(1) -0.00086 -3.83673 -1.36904 -1.27979 12 H(1) -0.00101 -4.49573 -1.60419 -1.49961 13 H(1) -0.00130 -5.81721 -2.07572 -1.94041 14 C(13) -0.00363 -4.08463 -1.45750 -1.36249 15 H(1) -0.00079 -3.55182 -1.26738 -1.18476 16 H(1) -0.00079 -3.55200 -1.26744 -1.18482 17 C(13) -0.00787 -8.84388 -3.15572 -2.95000 18 N(14) 0.03801 12.28025 4.38190 4.09625 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003892 0.023439 -0.019547 2 Atom -0.023111 -0.006726 0.029837 3 Atom 0.002652 -0.003193 0.000541 4 Atom 0.002671 -0.002107 -0.000563 5 Atom -0.006486 0.008009 -0.001523 6 Atom 0.055234 -0.001323 -0.053911 7 Atom 0.002732 -0.007879 0.005147 8 Atom 0.002732 -0.007878 0.005146 9 Atom -0.000161 0.012035 -0.011874 10 Atom -0.023112 -0.006728 0.029839 11 Atom -0.006486 0.008009 -0.001523 12 Atom 0.002672 -0.002108 -0.000563 13 Atom 0.002651 -0.003193 0.000542 14 Atom 0.014599 0.076141 -0.090739 15 Atom 0.002823 -0.006975 0.004151 16 Atom 0.002823 -0.006975 0.004152 17 Atom 0.020385 0.064250 -0.084634 18 Atom -0.099868 0.414169 -0.314301 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.051523 0.000001 0.000000 2 Atom -0.002782 -0.002116 0.033452 3 Atom -0.004933 0.005924 0.000889 4 Atom -0.000990 -0.007777 0.005418 5 Atom -0.000156 -0.002591 -0.001222 6 Atom 0.070368 -0.000002 -0.000002 7 Atom 0.000384 0.008254 -0.005804 8 Atom 0.000383 -0.008255 0.005805 9 Atom -0.002089 0.000000 -0.000001 10 Atom -0.002782 0.002117 -0.033451 11 Atom -0.000154 0.002591 0.001221 12 Atom -0.000990 0.007777 -0.005419 13 Atom -0.004934 -0.005924 -0.000888 14 Atom -0.120184 0.000001 -0.000001 15 Atom 0.000260 0.017685 0.005969 16 Atom 0.000259 -0.017685 -0.005969 17 Atom -0.038468 0.000000 -0.000001 18 Atom -0.437227 0.000004 -0.000006 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0435 -1.679 -0.599 -0.560 0.7926 0.6098 0.0000 1 N(14) Bbb -0.0195 -0.754 -0.269 -0.251 0.0000 0.0000 1.0000 Bcc 0.0631 2.433 0.868 0.811 -0.6098 0.7926 0.0000 Baa -0.0270 -3.626 -1.294 -1.210 0.3286 0.8193 -0.4698 2 C(13) Bbb -0.0228 -3.059 -1.092 -1.020 0.9434 -0.2613 0.2040 Bcc 0.0498 6.685 2.386 2.230 -0.0444 0.5103 0.8589 Baa -0.0080 -4.267 -1.523 -1.423 0.5722 0.6741 -0.4672 3 H(1) Bbb -0.0006 -0.313 -0.112 -0.104 -0.2343 0.6802 0.6945 Bcc 0.0086 4.580 1.634 1.528 0.7860 -0.2880 0.5471 Baa -0.0090 -4.823 -1.721 -1.609 0.4451 -0.5112 0.7352 4 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.5750 0.7926 0.2029 Bcc 0.0105 5.590 1.995 1.865 0.6865 -0.3324 -0.6467 Baa -0.0076 -4.064 -1.450 -1.356 0.9166 0.0402 0.3978 5 H(1) Bbb -0.0005 -0.292 -0.104 -0.098 -0.3996 0.1224 0.9085 Bcc 0.0082 4.357 1.555 1.453 0.0122 0.9917 -0.1283 Baa -0.0539 -7.234 -2.581 -2.413 0.0000 0.0000 1.0000 6 C(13) Bbb -0.0489 -6.560 -2.341 -2.188 -0.5600 0.8285 0.0000 Bcc 0.1028 13.794 4.922 4.601 0.8285 0.5600 0.0000 Baa -0.0111 -5.924 -2.114 -1.976 -0.2917 0.8442 0.4497 7 H(1) Bbb -0.0020 -1.084 -0.387 -0.362 0.7416 0.4966 -0.4511 Bcc 0.0131 7.009 2.501 2.338 0.6041 -0.2019 0.7709 Baa -0.0111 -5.924 -2.114 -1.976 -0.2917 0.8442 -0.4498 8 H(1) Bbb -0.0020 -1.085 -0.387 -0.362 0.7415 0.4966 0.4511 Bcc 0.0131 7.009 2.501 2.338 -0.6042 0.2019 0.7709 Baa -0.0119 -6.335 -2.261 -2.113 0.0000 0.0000 1.0000 9 H(1) Bbb -0.0005 -0.271 -0.097 -0.090 0.9864 0.1643 0.0000 Bcc 0.0124 6.607 2.357 2.204 -0.1643 0.9864 0.0000 Baa -0.0270 -3.626 -1.294 -1.210 0.3286 0.8193 0.4698 10 C(13) Bbb -0.0228 -3.059 -1.092 -1.020 0.9434 -0.2614 -0.2040 Bcc 0.0498 6.686 2.386 2.230 0.0444 -0.5102 0.8589 Baa -0.0076 -4.064 -1.450 -1.356 0.9166 0.0401 -0.3978 11 H(1) Bbb -0.0005 -0.292 -0.104 -0.098 0.3996 -0.1224 0.9085 Bcc 0.0082 4.357 1.555 1.453 0.0122 0.9917 0.1283 Baa -0.0090 -4.823 -1.721 -1.609 -0.4450 0.5113 0.7352 12 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.5750 0.7925 -0.2030 Bcc 0.0105 5.590 1.995 1.865 0.6865 -0.3324 0.6467 Baa -0.0080 -4.267 -1.523 -1.423 0.5722 0.6741 0.4671 13 H(1) Bbb -0.0006 -0.313 -0.112 -0.104 0.2343 -0.6802 0.6946 Bcc 0.0086 4.580 1.634 1.528 0.7859 -0.2880 -0.5472 Baa -0.0907 -12.176 -4.345 -4.062 0.0000 0.0000 1.0000 14 C(13) Bbb -0.0787 -10.560 -3.768 -3.522 0.7899 0.6132 0.0000 Bcc 0.1694 22.736 8.113 7.584 -0.6132 0.7899 0.0000 Baa -0.0160 -8.560 -3.054 -2.855 -0.6176 -0.4200 0.6650 15 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 -0.4072 0.8941 0.1865 Bcc 0.0219 11.680 4.168 3.896 0.6729 0.1556 0.7232 Baa -0.0160 -8.560 -3.054 -2.855 0.6176 0.4200 0.6650 16 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 -0.4072 0.8941 -0.1866 Bcc 0.0219 11.680 4.168 3.896 -0.6729 -0.1556 0.7232 Baa -0.0846 -11.357 -4.052 -3.788 0.0000 0.0000 1.0000 17 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 0.8647 0.5023 0.0000 Bcc 0.0866 11.621 4.147 3.876 -0.5023 0.8647 0.0000 Baa -0.3500 -13.500 -4.817 -4.503 0.8680 0.4966 0.0000 18 N(14) Bbb -0.3143 -12.122 -4.325 -4.043 0.0000 0.0000 1.0000 Bcc 0.6643 25.622 9.142 8.546 -0.4966 0.8680 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.034973501 -0.020594183 0.000000492 2 6 0.000417414 -0.006596461 -0.000956509 3 1 0.001883163 0.000267109 0.001406461 4 1 -0.001517017 0.002660822 0.001977447 5 1 -0.000424024 0.004434532 0.000363057 6 6 0.019561505 -0.002301383 0.000000448 7 1 -0.004009398 0.000760166 -0.002633456 8 1 -0.004009562 0.000759973 0.002633216 9 1 0.000386909 0.000455933 -0.000000253 10 6 0.000418500 -0.006596754 0.000956506 11 1 -0.000423972 0.004434591 -0.000362987 12 1 -0.001517382 0.002660653 -0.001977880 13 1 0.001882789 0.000267552 -0.001406253 14 6 -0.081613241 0.014415528 -0.000000174 15 1 0.008955161 -0.002040767 0.006841783 16 1 0.008954821 -0.002041037 -0.006841818 17 6 0.081545597 0.035526213 -0.000000206 18 7 -0.065464765 -0.026472488 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.081613241 RMS 0.020311817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070294088 RMS 0.010460403 Search for a local minimum. Step number 1 out of a maximum of 95 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 0.00230 0.00230 0.00230 0.04557 Eigenvalues --- 0.04744 0.04872 0.04872 0.04903 0.05521 Eigenvalues --- 0.05785 0.05814 0.05814 0.05869 0.05894 Eigenvalues --- 0.05894 0.06261 0.14256 0.14509 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22525 0.29759 0.30961 0.30961 0.31191 Eigenvalues --- 0.34408 0.34408 0.34760 0.34760 0.34769 Eigenvalues --- 0.34769 0.34843 0.34843 0.34847 0.34851 Eigenvalues --- 0.34851 0.36979 1.28049 RFO step: Lambda=-2.23533206D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.07874161 RMS(Int)= 0.00572413 Iteration 2 RMS(Cart)= 0.00634553 RMS(Int)= 0.00091451 Iteration 3 RMS(Cart)= 0.00008535 RMS(Int)= 0.00091330 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00091330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 -0.00274 0.00000 -0.00765 -0.00765 2.85322 R2 2.85650 0.01016 0.00000 0.02815 0.02815 2.88465 R3 2.86087 -0.00274 0.00000 -0.00765 -0.00765 2.85322 R4 2.88446 0.04838 0.00000 0.14007 0.14007 3.02453 R5 2.05930 0.00129 0.00000 0.00323 0.00323 2.06253 R6 2.05917 0.00001 0.00000 0.00004 0.00004 2.05921 R7 2.06067 0.00227 0.00000 0.00568 0.00568 2.06635 R8 2.06052 0.00240 0.00000 0.00602 0.00602 2.06654 R9 2.06052 0.00240 0.00000 0.00601 0.00601 2.06654 R10 2.05925 -0.00001 0.00000 -0.00003 -0.00003 2.05922 R11 2.06067 0.00227 0.00000 0.00568 0.00568 2.06635 R12 2.05917 0.00002 0.00000 0.00004 0.00004 2.05922 R13 2.05930 0.00129 0.00000 0.00323 0.00323 2.06253 R14 2.06647 0.00533 0.00000 0.01347 0.01347 2.07994 R15 2.06647 0.00533 0.00000 0.01347 0.01347 2.07994 R16 2.75879 -0.01842 0.00000 -0.04353 -0.04353 2.71526 R17 2.19135 0.07029 0.00000 0.04998 0.04998 2.24133 A1 1.91115 -0.00068 0.00000 -0.00155 -0.00152 1.90963 A2 1.91367 0.00118 0.00000 0.00090 0.00084 1.91450 A3 1.92164 -0.00120 0.00000 -0.00881 -0.00885 1.91279 A4 1.91115 -0.00068 0.00000 -0.00154 -0.00152 1.90963 A5 1.88435 0.00259 0.00000 0.02007 0.02010 1.90444 A6 1.92164 -0.00120 0.00000 -0.00881 -0.00886 1.91278 A7 1.88995 -0.00090 0.00000 -0.00134 -0.00136 1.88859 A8 1.90290 -0.00367 0.00000 -0.01923 -0.01946 1.88343 A9 1.89986 -0.00486 0.00000 -0.02734 -0.02760 1.87225 A10 1.92413 0.00325 0.00000 0.02197 0.02198 1.94612 A11 1.92158 0.00298 0.00000 0.01629 0.01623 1.93781 A12 1.92481 0.00294 0.00000 0.00842 0.00790 1.93271 A13 1.90360 -0.00560 0.00000 -0.03083 -0.03117 1.87243 A14 1.90360 -0.00560 0.00000 -0.03083 -0.03117 1.87243 A15 1.89298 0.00323 0.00000 0.02110 0.02128 1.91425 A16 1.92550 0.00374 0.00000 0.00953 0.00857 1.93407 A17 1.91886 0.00205 0.00000 0.01522 0.01540 1.93427 A18 1.91886 0.00205 0.00000 0.01522 0.01541 1.93427 A19 1.89986 -0.00486 0.00000 -0.02734 -0.02760 1.87225 A20 1.90290 -0.00367 0.00000 -0.01923 -0.01946 1.88343 A21 1.88995 -0.00090 0.00000 -0.00134 -0.00136 1.88859 A22 1.92481 0.00294 0.00000 0.00842 0.00790 1.93271 A23 1.92158 0.00298 0.00000 0.01629 0.01623 1.93781 A24 1.92413 0.00325 0.00000 0.02197 0.02198 1.94611 A25 1.88100 -0.01590 0.00000 -0.07971 -0.08091 1.80009 A26 1.88100 -0.01590 0.00000 -0.07970 -0.08090 1.80010 A27 1.94994 0.01870 0.00000 0.07537 0.07657 2.02651 A28 1.89773 0.00978 0.00000 0.03104 0.02524 1.92297 A29 1.92625 0.00126 0.00000 0.02399 0.02527 1.95152 A30 1.92625 0.00126 0.00000 0.02400 0.02528 1.95154 A31 3.12400 0.01289 0.00000 0.16808 0.16808 3.29208 A32 3.13169 0.00703 0.00000 0.09164 0.09164 3.22333 D1 1.05519 -0.00113 0.00000 -0.00870 -0.00868 1.04652 D2 -3.13422 0.00014 0.00000 0.00586 0.00571 -3.12851 D3 -1.03375 -0.00140 0.00000 -0.01180 -0.01167 -1.04541 D4 -1.04201 -0.00061 0.00000 -0.00641 -0.00639 -1.04841 D5 1.05176 0.00066 0.00000 0.00815 0.00800 1.05976 D6 -3.13095 -0.00088 0.00000 -0.00950 -0.00938 -3.14033 D7 3.12441 0.00090 0.00000 0.00960 0.00962 3.13403 D8 -1.06500 0.00216 0.00000 0.02416 0.02401 -1.04099 D9 1.03547 0.00063 0.00000 0.00650 0.00663 1.04210 D10 1.04019 0.00081 0.00000 0.01326 0.01296 1.05315 D11 -3.13901 -0.00142 0.00000 -0.01246 -0.01212 3.13206 D12 -1.04941 -0.00031 0.00000 0.00040 0.00042 -1.04899 D13 3.13894 0.00142 0.00000 0.01247 0.01212 -3.13213 D14 -1.04026 -0.00081 0.00000 -0.01326 -0.01295 -1.05322 D15 1.04934 0.00031 0.00000 -0.00040 -0.00042 1.04892 D16 -1.05203 0.00111 0.00000 0.01286 0.01254 -1.03949 D17 1.05196 -0.00111 0.00000 -0.01286 -0.01254 1.03942 D18 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D19 3.13089 0.00088 0.00000 0.00951 0.00939 3.14027 D20 -1.05182 -0.00066 0.00000 -0.00815 -0.00799 -1.05982 D21 1.04194 0.00061 0.00000 0.00641 0.00640 1.04834 D22 1.03368 0.00140 0.00000 0.01181 0.01167 1.04535 D23 3.13415 -0.00014 0.00000 -0.00585 -0.00571 3.12845 D24 -1.05526 0.00113 0.00000 0.00871 0.00869 -1.04658 D25 -1.03554 -0.00063 0.00000 -0.00650 -0.00663 -1.04216 D26 1.06494 -0.00216 0.00000 -0.02415 -0.02400 1.04094 D27 -3.12448 -0.00090 0.00000 -0.00959 -0.00961 -3.13409 D28 -3.10826 0.00256 0.00000 0.01851 0.01644 -3.09183 D29 -1.06297 -0.00265 0.00000 -0.02875 -0.02659 -1.08956 D30 1.05598 -0.00004 0.00000 -0.00511 -0.00507 1.05091 D31 -1.02267 0.00260 0.00000 0.02365 0.02153 -1.00113 D32 1.02262 -0.00260 0.00000 -0.02361 -0.02150 1.00113 D33 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D34 1.06293 0.00265 0.00000 0.02879 0.02663 1.08956 D35 3.10822 -0.00256 0.00000 -0.01847 -0.01640 3.09182 D36 -1.05602 0.00005 0.00000 0.00517 0.00513 -1.05089 Item Value Threshold Converged? Maximum Force 0.070294 0.000015 NO RMS Force 0.010460 0.000010 NO Maximum Displacement 0.486013 0.000060 NO RMS Displacement 0.081253 0.000040 NO Predicted change in Energy=-1.212783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.689149 -0.050506 -0.000178 2 6 0 0.629980 -0.917814 -1.234661 3 1 0 1.484020 -1.597145 -1.215437 4 1 0 -0.313860 -1.462121 -1.216928 5 1 0 0.677109 -0.252695 -2.101297 6 6 0 1.992949 0.743400 0.000121 7 1 0 1.995488 1.364223 -0.900131 8 1 0 1.995030 1.364294 0.900325 9 1 0 2.839994 0.057879 0.000364 10 6 0 0.629386 -0.917787 1.234298 11 1 0 0.676165 -0.252653 2.100942 12 1 0 -0.314475 -1.462049 1.216155 13 1 0 1.483400 -1.597162 1.215468 14 6 0 -0.545035 0.968528 -0.000480 15 1 0 -0.370082 1.573601 0.902143 16 1 0 -0.369662 1.573591 -0.903028 17 6 0 -1.854132 0.376232 -0.000768 18 7 0 -3.001642 0.076332 0.003097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509859 0.000000 3 H 2.121501 1.091442 0.000000 4 H 2.116404 1.089687 1.802944 0.000000 5 H 2.110859 1.093464 1.800944 1.796341 0.000000 6 C 1.526493 2.478307 2.686026 3.415684 2.672002 7 H 2.125535 2.680340 3.021708 3.663560 2.407353 8 H 2.125534 3.410213 3.675283 4.219284 3.655312 9 H 2.153574 2.713195 2.460882 3.706615 3.031749 10 C 1.509861 2.468960 2.682001 2.682261 3.401591 11 H 2.110861 3.401591 3.668604 3.667591 4.202239 12 H 2.116407 2.682291 3.027454 2.433083 3.667597 13 H 2.121503 2.681972 2.430905 3.027364 3.668600 14 C 1.600512 2.542076 3.489393 2.727864 2.720010 15 H 2.138663 3.431211 4.239749 3.702598 3.667781 16 H 2.138670 2.704878 3.686096 3.052408 2.422168 17 C 2.578834 3.060696 4.063606 2.689057 3.348873 18 N 3.692972 3.963465 4.940296 3.328585 4.250876 6 7 8 9 10 6 C 0.000000 7 H 1.093564 0.000000 8 H 1.093564 1.800456 0.000000 9 H 1.089690 1.797391 1.797391 0.000000 10 C 2.478313 3.410219 2.680376 2.713172 0.000000 11 H 2.671982 3.655317 2.407364 3.031668 1.093463 12 H 3.415691 4.219291 3.663575 3.706616 1.089690 13 H 2.686064 3.675296 3.021805 2.460891 1.091442 14 C 2.547949 2.724005 2.723970 3.505382 2.542071 15 H 2.662103 2.981267 2.374357 3.662677 2.704862 16 H 2.662109 2.374401 2.981218 3.662703 3.431213 17 C 3.864562 4.074869 4.074836 4.704909 3.060676 18 N 5.038941 5.238874 5.237423 5.841666 3.960871 11 12 13 14 15 11 H 0.000000 12 H 1.796345 0.000000 13 H 1.800944 1.802946 0.000000 14 C 2.720033 2.727831 3.489390 0.000000 15 H 2.422179 3.052354 3.686097 1.100659 0.000000 16 H 3.667799 3.702579 4.239757 1.100659 1.805171 17 C 3.348893 2.689000 4.063574 1.436854 2.109821 18 N 4.246816 3.325506 4.938222 2.613608 3.158355 16 17 18 16 H 0.000000 17 C 2.109832 0.000000 18 N 3.160723 1.186059 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 0.715554 -0.020039 0.000008 2 6 0 0.716419 -0.885562 -1.237142 3 1 0 1.614792 -1.505120 -1.219282 4 1 0 -0.188109 -1.493025 -1.221822 5 1 0 0.718597 -0.216115 -2.101722 6 6 0 1.962169 0.860935 0.003767 7 1 0 1.922903 1.483252 -0.894599 8 1 0 1.921357 1.477755 0.905848 9 1 0 2.853997 0.234783 0.002621 10 6 0 0.714339 -0.893168 1.231805 11 1 0 0.715122 -0.229061 2.100495 12 1 0 -0.190194 -1.500477 1.211249 13 1 0 1.612711 -1.512655 1.211610 14 6 0 -0.585258 0.912445 0.001791 15 1 0 -0.452524 1.525263 0.906383 16 1 0 -0.451018 1.530833 -0.898779 17 6 0 -1.850909 0.232250 -0.001351 18 7 0 -2.975296 -0.145224 0.000676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5159242 1.6252264 1.6123091 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 311.0913322989 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= 160 RedAO= T EigKep= 1.28D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.001495 0.000216 -0.022202 Ang= -2.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.511303160 A.U. after 21 cycles NFock= 21 Conv=0.36D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.039813916 -0.027502852 0.000001071 2 6 0.003173598 0.002744571 0.004967092 3 1 -0.000950735 -0.000269320 -0.001636217 4 1 -0.001863627 0.000733068 -0.000031241 5 1 -0.000494682 -0.000521644 -0.000672634 6 6 -0.005204878 -0.004885769 -0.000002251 7 1 -0.000295964 0.000530966 0.000173062 8 1 -0.000300711 0.000534090 -0.000170283 9 1 -0.000181970 0.001032502 -0.000000060 10 6 0.003162991 0.002738891 -0.004969343 11 1 -0.000495186 -0.000518007 0.000671255 12 1 -0.001852384 0.000730581 0.000031834 13 1 -0.000954920 -0.000270124 0.001640416 14 6 -0.059474542 0.026014522 -0.000160887 15 1 0.004565555 -0.002579287 0.001421689 16 1 0.004568604 -0.002569898 -0.001389023 17 6 0.031229784 0.008873798 0.000202172 18 7 -0.014444849 -0.004816089 -0.000076652 ------------------------------------------------------------------- Cartesian Forces: Max 0.059474542 RMS 0.012213382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041746603 RMS 0.005523400 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.42D-02 DEPred=-1.21D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3217D-01 Trust test= 1.17D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04581 Eigenvalues --- 0.04738 0.04788 0.04871 0.05277 0.05840 Eigenvalues --- 0.05851 0.05945 0.05965 0.06013 0.06083 Eigenvalues --- 0.06171 0.06899 0.10586 0.14371 0.14431 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16721 Eigenvalues --- 0.20260 0.26744 0.30953 0.30961 0.33343 Eigenvalues --- 0.34408 0.34623 0.34760 0.34764 0.34769 Eigenvalues --- 0.34803 0.34843 0.34844 0.34848 0.34851 Eigenvalues --- 0.35787 0.36821 1.30546 RFO step: Lambda=-1.39485873D-02 EMin= 2.29797378D-03 Quartic linear search produced a step of 0.66956. Iteration 1 RMS(Cart)= 0.03559911 RMS(Int)= 0.01188013 Iteration 2 RMS(Cart)= 0.02126867 RMS(Int)= 0.00215475 Iteration 3 RMS(Cart)= 0.00004757 RMS(Int)= 0.00215457 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00215457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85322 -0.00369 -0.00512 -0.01840 -0.02352 2.82970 R2 2.88465 -0.00656 0.01885 -0.03425 -0.01540 2.86926 R3 2.85322 -0.00368 -0.00512 -0.01835 -0.02347 2.82976 R4 3.02453 0.04175 0.09379 0.21374 0.30752 3.33205 R5 2.06253 -0.00060 0.00216 -0.00287 -0.00071 2.06182 R6 2.05921 0.00124 0.00002 0.00563 0.00565 2.06486 R7 2.06635 0.00019 0.00380 0.00066 0.00446 2.07081 R8 2.06654 0.00016 0.00403 0.00048 0.00451 2.07104 R9 2.06654 0.00016 0.00403 0.00050 0.00453 2.07106 R10 2.05922 -0.00079 -0.00002 -0.00359 -0.00361 2.05561 R11 2.06635 0.00020 0.00380 0.00066 0.00446 2.07081 R12 2.05922 0.00124 0.00003 0.00561 0.00563 2.06485 R13 2.06253 -0.00061 0.00216 -0.00288 -0.00072 2.06181 R14 2.07994 0.00047 0.00902 0.00163 0.01065 2.09059 R15 2.07994 0.00045 0.00902 0.00154 0.01056 2.09050 R16 2.71526 -0.01696 -0.02914 -0.07086 -0.10000 2.61526 R17 2.24133 0.01519 0.03346 0.01821 0.05168 2.29300 A1 1.90963 0.00044 -0.00102 0.01604 0.01495 1.92457 A2 1.91450 0.00065 0.00056 0.00972 0.00949 1.92400 A3 1.91279 -0.00094 -0.00593 -0.02033 -0.02638 1.88640 A4 1.90963 0.00045 -0.00102 0.01599 0.01489 1.92453 A5 1.90444 0.00036 0.01346 -0.00081 0.01293 1.91737 A6 1.91278 -0.00096 -0.00593 -0.02055 -0.02659 1.88619 A7 1.88859 0.00309 -0.00091 0.03411 0.03326 1.92185 A8 1.88343 -0.00188 -0.01303 -0.01930 -0.03263 1.85080 A9 1.87225 0.00089 -0.01848 0.00832 -0.01064 1.86161 A10 1.94612 -0.00013 0.01472 0.00126 0.01623 1.96235 A11 1.93781 -0.00124 0.01087 -0.00665 0.00410 1.94191 A12 1.93271 -0.00061 0.00529 -0.01650 -0.01223 1.92048 A13 1.87243 -0.00029 -0.02087 -0.00202 -0.02332 1.84911 A14 1.87243 -0.00029 -0.02087 -0.00209 -0.02338 1.84905 A15 1.91425 0.00127 0.01424 0.01318 0.02765 1.94190 A16 1.93407 -0.00034 0.00574 -0.00920 -0.00479 1.92928 A17 1.93427 -0.00016 0.01031 0.00014 0.01070 1.94497 A18 1.93427 -0.00016 0.01032 0.00017 0.01072 1.94499 A19 1.87225 0.00088 -0.01848 0.00821 -0.01075 1.86151 A20 1.88343 -0.00186 -0.01303 -0.01915 -0.03248 1.85095 A21 1.88859 0.00310 -0.00091 0.03418 0.03333 1.92192 A22 1.93271 -0.00061 0.00529 -0.01654 -0.01227 1.92044 A23 1.93781 -0.00124 0.01087 -0.00668 0.00407 1.94188 A24 1.94611 -0.00014 0.01472 0.00122 0.01619 1.96230 A25 1.80009 -0.00627 -0.05417 -0.05808 -0.11519 1.68490 A26 1.80010 -0.00624 -0.05417 -0.05766 -0.11474 1.68535 A27 2.02651 -0.00538 0.05127 -0.03904 0.01179 2.03830 A28 1.92297 0.00453 0.01690 0.04150 0.04324 1.96620 A29 1.95152 0.00599 0.01692 0.05045 0.06680 2.01832 A30 1.95154 0.00600 0.01693 0.05088 0.06726 2.01879 A31 3.29208 -0.00211 0.11254 -0.08303 0.02950 3.32158 A32 3.22333 -0.00079 0.06136 -0.03586 0.02549 3.24882 D1 1.04652 0.00059 -0.00581 0.03114 0.02551 1.07203 D2 -3.12851 0.00112 0.00383 0.04106 0.04461 -3.08389 D3 -1.04541 -0.00012 -0.00781 0.01572 0.00826 -1.03715 D4 -1.04841 -0.00062 -0.00428 -0.00434 -0.00863 -1.05703 D5 1.05976 -0.00010 0.00536 0.00558 0.01047 1.07023 D6 -3.14033 -0.00134 -0.00628 -0.01976 -0.02588 3.11697 D7 3.13403 0.00074 0.00644 0.02758 0.03413 -3.11502 D8 -1.04099 0.00126 0.01608 0.03750 0.05323 -0.98776 D9 1.04210 0.00002 0.00444 0.01216 0.01688 1.05898 D10 1.05315 -0.00032 0.00868 -0.00930 -0.00100 1.05215 D11 3.13206 -0.00102 -0.00811 -0.02227 -0.02987 3.10220 D12 -1.04899 -0.00067 0.00028 -0.01579 -0.01544 -1.06443 D13 -3.13213 0.00102 0.00812 0.02224 0.02984 -3.10229 D14 -1.05322 0.00032 -0.00867 0.00926 0.00097 -1.05224 D15 1.04892 0.00067 -0.00028 0.01574 0.01540 1.06432 D16 -1.03949 0.00035 0.00840 0.00632 0.01427 -1.02522 D17 1.03942 -0.00036 -0.00839 -0.00665 -0.01459 1.02483 D18 3.14156 -0.00001 0.00000 -0.00017 -0.00017 3.14139 D19 3.14027 0.00134 0.00628 0.01971 0.02583 -3.11709 D20 -1.05982 0.00009 -0.00535 -0.00566 -0.01055 -1.07037 D21 1.04834 0.00062 0.00428 0.00434 0.00863 1.05697 D22 1.04535 0.00012 0.00782 -0.01581 -0.00834 1.03701 D23 3.12845 -0.00113 -0.00382 -0.04117 -0.04472 3.08373 D24 -1.04658 -0.00059 0.00582 -0.03117 -0.02554 -1.07211 D25 -1.04216 -0.00002 -0.00444 -0.01209 -0.01680 -1.05896 D26 1.04094 -0.00126 -0.01607 -0.03745 -0.05318 0.98776 D27 -3.13409 -0.00073 -0.00644 -0.02745 -0.03400 3.11510 D28 -3.09183 -0.00039 0.01100 -0.00850 -0.00200 -3.09382 D29 -1.08956 -0.00001 -0.01781 -0.00545 -0.01818 -1.10775 D30 1.05091 -0.00018 -0.00339 -0.00655 -0.00966 1.04125 D31 -1.00113 -0.00019 0.01442 -0.00167 0.00796 -0.99317 D32 1.00113 0.00018 -0.01439 0.00138 -0.00822 0.99290 D33 -3.14158 0.00001 0.00002 0.00028 0.00030 -3.14129 D34 1.08956 0.00000 0.01783 0.00497 0.01772 1.10729 D35 3.09182 0.00037 -0.01098 0.00801 0.00154 3.09336 D36 -1.05089 0.00020 0.00344 0.00691 0.01006 -1.04083 Item Value Threshold Converged? Maximum Force 0.041747 0.000015 NO RMS Force 0.005523 0.000010 NO Maximum Displacement 0.206528 0.000060 NO RMS Displacement 0.045512 0.000040 NO Predicted change in Energy=-1.001230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.738528 -0.078928 0.000131 2 6 0 0.664042 -0.932118 -1.228187 3 1 0 1.498676 -1.634551 -1.248294 4 1 0 -0.304464 -1.436372 -1.187330 5 1 0 0.696909 -0.251227 -2.086170 6 6 0 2.021611 0.732903 -0.000314 7 1 0 1.983318 1.356066 -0.901040 8 1 0 1.983792 1.356176 0.900368 9 1 0 2.896994 0.087167 -0.000522 10 6 0 0.664900 -0.932025 1.228601 11 1 0 0.698495 -0.250976 2.086435 12 1 0 -0.303654 -1.436249 1.188683 13 1 0 1.499485 -1.634521 1.248224 14 6 0 -0.654325 1.002275 0.000793 15 1 0 -0.385449 1.553504 0.921519 16 1 0 -0.386466 1.554125 -0.919801 17 6 0 -1.904546 0.408795 0.001622 18 7 0 -3.084064 0.124103 -0.004714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.497413 0.000000 3 H 2.134562 1.091068 0.000000 4 H 2.083399 1.092678 1.815022 0.000000 5 H 2.093817 1.095823 1.805118 1.793107 0.000000 6 C 1.518346 2.474462 2.726858 3.394906 2.659726 7 H 2.102574 2.661447 3.049468 3.621274 2.375452 8 H 2.102531 3.392459 3.714369 4.170483 3.627565 9 H 2.164847 2.744481 2.544905 3.738852 3.050378 10 C 1.497443 2.456788 2.706240 2.651558 3.384113 11 H 2.093769 3.384060 3.697971 3.623345 4.172606 12 H 2.083535 2.651762 3.037527 2.376013 3.623543 13 H 2.134634 2.706279 2.496518 3.037337 3.698082 14 C 1.763247 2.643929 3.626084 2.735149 2.784334 15 H 2.185661 3.449780 4.292052 3.659667 3.670797 16 H 2.186034 2.716629 3.718779 3.003559 2.406951 17 C 2.687697 3.147718 4.161668 2.716342 3.400306 18 N 3.827982 4.081762 5.063680 3.399976 4.332331 6 7 8 9 10 6 C 0.000000 7 H 1.095950 0.000000 8 H 1.095960 1.801408 0.000000 9 H 1.087782 1.804395 1.804418 0.000000 10 C 2.474446 3.392485 2.661405 2.744401 0.000000 11 H 2.659545 3.627446 2.375223 3.050103 1.095826 12 H 3.394965 4.170636 3.621212 3.738870 1.092672 13 H 2.726933 3.714437 3.049562 2.544918 1.091063 14 C 2.689460 2.809916 2.809652 3.667327 2.643744 15 H 2.705014 2.995290 2.377539 3.711433 2.715766 16 H 2.705309 2.378120 2.995049 3.711892 3.449919 17 C 3.939513 4.102147 4.101762 4.812300 3.147274 18 N 5.141845 5.291454 5.293425 5.981173 4.085487 11 12 13 14 15 11 H 0.000000 12 H 1.793079 0.000000 13 H 1.805099 1.814983 0.000000 14 C 2.784002 2.735042 3.625972 0.000000 15 H 2.405849 3.002780 3.717958 1.106293 0.000000 16 H 3.670556 3.659904 4.292389 1.106245 1.841320 17 C 3.399642 2.715908 4.161320 1.383934 2.112871 18 N 4.338357 3.404346 5.066708 2.583573 3.191178 16 17 18 16 H 0.000000 17 C 2.113142 0.000000 18 N 3.187379 1.213405 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 0.777213 -0.029779 -0.000044 2 6 0 0.781305 -0.892707 -1.223802 3 1 0 1.677533 -1.514720 -1.241305 4 1 0 -0.136171 -1.484471 -1.179091 5 1 0 0.750149 -0.216269 -2.085364 6 6 0 1.979384 0.897647 -0.006346 7 1 0 1.882701 1.509775 -0.910258 8 1 0 1.884563 1.519489 0.891123 9 1 0 2.910935 0.335974 -0.004297 10 6 0 0.784061 -0.879495 1.232949 11 1 0 0.754948 -0.193725 2.087178 12 1 0 -0.133528 -1.471662 1.196886 13 1 0 1.680276 -1.501365 1.255176 14 6 0 -0.710002 0.917437 -0.003254 15 1 0 -0.492748 1.496125 0.914246 16 1 0 -0.495249 1.486876 -0.927050 17 6 0 -1.899724 0.210468 0.002253 18 7 0 -3.047720 -0.182525 -0.001105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5027745 1.5506652 1.5337143 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.2971689711 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= 160 RedAO= T EigKep= 1.32D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.004125 -0.000408 -0.010496 Ang= 1.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.529101932 A.U. after 19 cycles NFock= 19 Conv=0.90D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.064214594 -0.042566870 -0.000015164 2 6 -0.002029775 0.012948127 0.012220383 3 1 -0.000948073 -0.002352319 -0.002749463 4 1 0.001117265 -0.002228613 -0.003791533 5 1 0.000096256 -0.004331560 -0.001240916 6 6 -0.027369692 -0.005868102 0.000015529 7 1 0.004359798 0.000693820 0.002414124 8 1 0.004365778 0.000691708 -0.002423540 9 1 0.003347096 0.000034712 -0.000000822 10 6 -0.002009020 0.012964911 -0.012215121 11 1 0.000098496 -0.004336778 0.001246706 12 1 0.001109828 -0.002223446 0.003771247 13 1 -0.000942283 -0.002348182 0.002740163 14 6 -0.031799155 0.043973472 0.000341665 15 1 -0.002707666 -0.003630900 -0.006164731 16 1 -0.002766750 -0.003674752 0.006130791 17 6 -0.048391486 0.002768099 -0.000712142 18 7 0.040254789 -0.000513327 0.000432826 ------------------------------------------------------------------- Cartesian Forces: Max 0.064214594 RMS 0.016423774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059757161 RMS 0.008745739 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.78D-02 DEPred=-1.00D-02 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 8.4853D-01 1.2618D+00 Trust test= 1.78D+00 RLast= 4.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00740 Eigenvalues --- 0.04571 0.04757 0.04873 0.05129 0.05610 Eigenvalues --- 0.05720 0.05812 0.05819 0.06279 0.06311 Eigenvalues --- 0.06512 0.07406 0.07638 0.14294 0.14493 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16169 0.16947 Eigenvalues --- 0.22410 0.26555 0.30952 0.30961 0.33108 Eigenvalues --- 0.34408 0.34682 0.34760 0.34764 0.34769 Eigenvalues --- 0.34841 0.34843 0.34847 0.34851 0.34948 Eigenvalues --- 0.35985 0.52369 2.16178 RFO step: Lambda=-1.99928399D-02 EMin= 2.29061576D-03 Quartic linear search produced a step of 0.53208. Iteration 1 RMS(Cart)= 0.05403160 RMS(Int)= 0.05013790 Iteration 2 RMS(Cart)= 0.03925147 RMS(Int)= 0.02834721 Iteration 3 RMS(Cart)= 0.04105764 RMS(Int)= 0.00799386 Iteration 4 RMS(Cart)= 0.01172223 RMS(Int)= 0.00504348 Iteration 5 RMS(Cart)= 0.00000674 RMS(Int)= 0.00504348 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00504348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82970 -0.00589 -0.01251 -0.03933 -0.05184 2.77786 R2 2.86926 -0.01530 -0.00819 -0.03826 -0.04645 2.82281 R3 2.82976 -0.00588 -0.01249 -0.03925 -0.05174 2.77802 R4 3.33205 0.05976 0.16363 0.49309 0.65671 3.98877 R5 2.06182 0.00084 -0.00038 0.00199 0.00162 2.06344 R6 2.06486 -0.00018 0.00301 0.00563 0.00864 2.07350 R7 2.07081 -0.00172 0.00237 0.00341 0.00578 2.07659 R8 2.07104 -0.00174 0.00240 0.00353 0.00593 2.07698 R9 2.07106 -0.00175 0.00241 0.00354 0.00595 2.07701 R10 2.05561 0.00267 -0.00192 0.00128 -0.00063 2.05498 R11 2.07081 -0.00172 0.00238 0.00342 0.00579 2.07660 R12 2.06485 -0.00010 0.00300 0.00577 0.00877 2.07362 R13 2.06181 0.00084 -0.00038 0.00198 0.00160 2.06341 R14 2.09059 -0.00760 0.00566 0.00125 0.00692 2.09751 R15 2.09050 -0.00761 0.00562 0.00114 0.00676 2.09726 R16 2.61526 0.00646 -0.05321 -0.11036 -0.16357 2.45168 R17 2.29300 -0.03901 0.02750 0.05993 0.08742 2.38043 A1 1.92457 0.00062 0.00795 -0.00116 0.00674 1.93131 A2 1.92400 -0.00009 0.00505 0.00882 0.01305 1.93704 A3 1.88640 -0.00025 -0.01404 -0.00933 -0.02342 1.86299 A4 1.92453 0.00065 0.00792 -0.00096 0.00691 1.93143 A5 1.91737 -0.00071 0.00688 0.01179 0.01892 1.93629 A6 1.88619 -0.00026 -0.01415 -0.00938 -0.02358 1.86261 A7 1.92185 0.00333 0.01770 0.03088 0.04855 1.97040 A8 1.85080 0.00533 -0.01736 -0.00905 -0.02649 1.82431 A9 1.86161 0.00492 -0.00566 0.00447 -0.00162 1.85999 A10 1.96235 -0.00457 0.00864 -0.00616 0.00279 1.96513 A11 1.94191 -0.00402 0.00218 -0.01385 -0.01201 1.92990 A12 1.92048 -0.00398 -0.00650 -0.00506 -0.01218 1.90830 A13 1.84911 0.00605 -0.01241 -0.00314 -0.01576 1.83336 A14 1.84905 0.00606 -0.01244 -0.00314 -0.01578 1.83326 A15 1.94190 0.00063 0.01471 0.02508 0.03989 1.98179 A16 1.92928 -0.00431 -0.00255 -0.00239 -0.00562 1.92367 A17 1.94497 -0.00374 0.00569 -0.00782 -0.00203 1.94294 A18 1.94499 -0.00375 0.00571 -0.00780 -0.00200 1.94299 A19 1.86151 0.00493 -0.00572 0.00447 -0.00167 1.85984 A20 1.85095 0.00532 -0.01728 -0.00895 -0.02632 1.82464 A21 1.92192 0.00331 0.01774 0.03084 0.04855 1.97047 A22 1.92044 -0.00398 -0.00653 -0.00506 -0.01220 1.90824 A23 1.94188 -0.00402 0.00217 -0.01383 -0.01201 1.92987 A24 1.96230 -0.00456 0.00861 -0.00623 0.00269 1.96499 A25 1.68490 0.00228 -0.06129 -0.11342 -0.17601 1.50889 A26 1.68535 0.00231 -0.06105 -0.11324 -0.17556 1.50979 A27 2.03830 -0.00724 0.00627 0.01249 0.01440 2.05270 A28 1.96620 0.00025 0.02301 0.04698 0.03262 1.99883 A29 2.01832 0.00109 0.03554 0.05533 0.08117 2.09949 A30 2.01879 0.00104 0.03579 0.05497 0.08108 2.09987 A31 3.32158 -0.01972 0.01570 -0.13519 -0.11949 3.20209 A32 3.24882 -0.01045 0.01356 -0.07118 -0.05762 3.19120 D1 1.07203 0.00092 0.01357 -0.04600 -0.03215 1.03988 D2 -3.08389 0.00055 0.02374 -0.04145 -0.01789 -3.10178 D3 -1.03715 0.00092 0.00439 -0.04951 -0.04493 -1.08208 D4 -1.05703 -0.00025 -0.00459 -0.04989 -0.05445 -1.11148 D5 1.07023 -0.00062 0.00557 -0.04535 -0.04019 1.03004 D6 3.11697 -0.00025 -0.01377 -0.05340 -0.06723 3.04974 D7 -3.11502 0.00027 0.01816 -0.03805 -0.01966 -3.13469 D8 -0.98776 -0.00010 0.02832 -0.03351 -0.00540 -0.99316 D9 1.05898 0.00026 0.00898 -0.04157 -0.03244 1.02654 D10 1.05215 -0.00076 -0.00053 -0.00181 -0.00246 1.04969 D11 3.10220 0.00002 -0.01589 -0.00749 -0.02304 3.07916 D12 -1.06443 -0.00037 -0.00822 -0.00464 -0.01274 -1.07717 D13 -3.10229 -0.00002 0.01588 0.00787 0.02340 -3.07889 D14 -1.05224 0.00076 0.00052 0.00218 0.00281 -1.04943 D15 1.06432 0.00037 0.00819 0.00504 0.01311 1.07743 D16 -1.02522 -0.00039 0.00759 0.00306 0.01042 -1.01480 D17 1.02483 0.00039 -0.00776 -0.00263 -0.01016 1.01467 D18 3.14139 0.00000 -0.00009 0.00023 0.00014 3.14153 D19 -3.11709 0.00025 0.01374 0.05338 0.06718 -3.04991 D20 -1.07037 0.00062 -0.00561 0.04537 0.04017 -1.03020 D21 1.05697 0.00024 0.00459 0.04987 0.05443 1.11141 D22 1.03701 -0.00091 -0.00444 0.04960 0.04498 1.08199 D23 3.08373 -0.00054 -0.02379 0.04159 0.01797 3.10170 D24 -1.07211 -0.00092 -0.01359 0.04609 0.03223 -1.03988 D25 -1.05896 -0.00027 -0.00894 0.04157 0.03249 -1.02647 D26 0.98776 0.00011 -0.02829 0.03356 0.00548 0.99324 D27 3.11510 -0.00027 -0.01809 0.03806 0.01975 3.13485 D28 -3.09382 -0.00070 -0.00106 -0.00334 -0.01361 -3.10744 D29 -1.10775 0.00036 -0.00967 0.00475 0.00503 -1.10271 D30 1.04125 -0.00019 -0.00514 0.00053 -0.00425 1.03700 D31 -0.99317 -0.00052 0.00424 -0.00348 -0.00883 -1.00200 D32 0.99290 0.00055 -0.00438 0.00461 0.00982 1.00272 D33 -3.14129 -0.00001 0.00016 0.00039 0.00054 -3.14075 D34 1.10729 -0.00031 0.00943 -0.00341 -0.00393 1.10335 D35 3.09336 0.00075 0.00082 0.00467 0.01471 3.10808 D36 -1.04083 0.00020 0.00535 0.00045 0.00543 -1.03540 Item Value Threshold Converged? Maximum Force 0.059757 0.000015 NO RMS Force 0.008746 0.000010 NO Maximum Displacement 0.420667 0.000060 NO RMS Displacement 0.095598 0.000040 NO Predicted change in Energy=-3.271176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.815720 -0.122057 0.000639 2 6 0 0.725154 -0.950059 -1.210580 3 1 0 1.556380 -1.651262 -1.308963 4 1 0 -0.245082 -1.455549 -1.126466 5 1 0 0.701658 -0.256939 -2.062972 6 6 0 2.077339 0.677728 -0.000929 7 1 0 2.017141 1.303726 -0.902317 8 1 0 2.019367 1.303572 0.900734 9 1 0 2.978025 0.068382 -0.002131 10 6 0 0.727938 -0.950068 1.212159 11 1 0 0.706590 -0.256797 2.064497 12 1 0 -0.242554 -1.455633 1.130682 13 1 0 1.559310 -1.651335 1.308675 14 6 0 -0.876933 1.138995 0.003031 15 1 0 -0.464143 1.576354 0.935940 16 1 0 -0.467844 1.576613 -0.931230 17 6 0 -2.045941 0.576329 0.005477 18 7 0 -3.218342 0.116147 -0.016240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469981 0.000000 3 H 2.145251 1.091925 0.000000 4 H 2.043006 1.097248 1.821229 0.000000 5 H 2.071158 1.098882 1.800893 1.791655 0.000000 6 C 1.493767 2.437488 2.721496 3.348335 2.649173 7 H 2.071618 2.616067 3.018214 3.575123 2.348040 8 H 2.071558 3.348356 3.718623 4.104878 3.599319 9 H 2.170677 2.751908 2.585741 3.738304 3.087838 10 C 1.470065 2.422741 2.744821 2.582915 3.347776 11 H 2.071129 3.347699 3.747920 3.539059 4.127472 12 H 2.043371 2.583326 3.037483 2.257150 3.539468 13 H 2.145361 2.744858 2.617639 3.037116 3.748054 14 C 2.110765 2.898911 3.927833 2.899424 2.951093 15 H 2.323238 3.522036 4.420362 3.673410 3.703177 16 H 2.324090 2.808087 3.828751 3.046596 2.451629 17 C 2.945653 3.389340 4.434707 2.941584 3.538661 18 N 4.041124 4.256102 5.252888 3.541625 4.437872 6 7 8 9 10 6 C 0.000000 7 H 1.099089 0.000000 8 H 1.099108 1.803052 0.000000 9 H 1.087446 1.805466 1.805515 0.000000 10 C 2.437660 3.348529 2.616040 2.752205 0.000000 11 H 2.649203 3.599273 2.347867 3.088059 1.098891 12 H 3.348683 4.105286 3.575245 3.738719 1.097311 13 H 2.721755 3.718935 3.018201 2.586192 1.091910 14 C 2.990067 3.036850 3.036693 4.000867 2.898584 15 H 2.853836 3.100046 2.498694 3.873303 2.807163 16 H 2.855067 2.500091 3.101106 3.874532 3.522518 17 C 4.124532 4.226327 4.225766 5.049585 3.388271 18 N 5.325396 5.441118 5.448341 6.196567 4.268362 11 12 13 14 15 11 H 0.000000 12 H 1.791674 0.000000 13 H 1.800870 1.821179 0.000000 14 C 2.950495 2.899332 3.927584 0.000000 15 H 2.450449 3.046304 3.827697 1.109953 0.000000 16 H 3.703386 3.673792 4.421105 1.109823 1.867174 17 C 3.536961 2.940605 4.433807 1.297375 2.089951 18 N 4.457988 3.555452 5.263587 2.555150 3.259519 16 17 18 16 H 0.000000 17 C 2.090067 0.000000 18 N 3.245830 1.259668 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 0.884751 -0.038629 -0.000025 2 6 0 0.904916 -0.888496 -1.199259 3 1 0 1.823643 -1.471364 -1.291479 4 1 0 0.012745 -1.520090 -1.103996 5 1 0 0.785252 -0.217290 -2.061062 6 6 0 2.025712 0.925333 -0.018076 7 1 0 1.878712 1.524351 -0.927783 8 1 0 1.885189 1.550296 0.875071 9 1 0 3.000974 0.444301 -0.014695 10 6 0 0.913388 -0.853464 1.223214 11 1 0 0.799851 -0.157429 2.065950 12 1 0 0.020583 -1.487536 1.152905 13 1 0 1.832727 -1.433588 1.325872 14 6 0 -0.963835 0.980194 -0.007851 15 1 0 -0.612243 1.482970 0.917133 16 1 0 -0.620347 1.456011 -0.949829 17 6 0 -2.045333 0.263737 0.007396 18 7 0 -3.144203 -0.352007 -0.002922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4320801 1.4161575 1.3866666 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 300.3417008355 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= 160 RedAO= T EigKep= 1.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 0.004342 -0.000581 -0.019649 Ang= 2.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.547291649 A.U. after 21 cycles NFock= 21 Conv=0.42D-09 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7698 S= 0.5099 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7698, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.052713914 -0.027437961 -0.000058571 2 6 -0.014036539 0.015091717 0.007467594 3 1 0.001048025 -0.004318551 -0.001338101 4 1 0.004529860 -0.004495645 -0.008322498 5 1 0.000588578 -0.006649081 -0.001669565 6 6 -0.035088243 0.005417696 0.000080327 7 1 0.008083274 0.001227093 0.004312308 8 1 0.008087660 0.001226375 -0.004343624 9 1 0.005270425 -0.003236824 -0.000006087 10 6 -0.014028574 0.015130349 -0.007442084 11 1 0.000595514 -0.006652183 0.001675864 12 1 0.004584775 -0.004469224 0.008263432 13 1 0.001056574 -0.004315750 0.001329087 14 6 0.067773720 0.064241844 0.000925287 15 1 -0.008517910 -0.003754339 -0.011948228 16 1 -0.008649841 -0.003795929 0.011866502 17 6 -0.178884766 -0.067769127 -0.003451414 18 7 0.104873553 0.034559540 0.002659770 ------------------------------------------------------------------- Cartesian Forces: Max 0.178884766 RMS 0.034508503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110280807 RMS 0.016133920 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.82D-02 DEPred=-3.27D-02 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 1.4270D+00 2.3396D+00 Trust test= 5.56D-01 RLast= 7.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00230 0.00230 0.03833 Eigenvalues --- 0.04709 0.04867 0.04936 0.05399 0.05491 Eigenvalues --- 0.05510 0.05523 0.06115 0.06188 0.06375 Eigenvalues --- 0.06419 0.07253 0.08020 0.14093 0.14666 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16325 0.17094 Eigenvalues --- 0.18506 0.26538 0.30961 0.31148 0.32576 Eigenvalues --- 0.34408 0.34668 0.34760 0.34765 0.34769 Eigenvalues --- 0.34839 0.34843 0.34847 0.34851 0.35007 Eigenvalues --- 0.35414 0.53516 1.95187 RFO step: Lambda=-1.93568120D-02 EMin= 2.24606725D-03 Quartic linear search produced a step of -0.08266. Iteration 1 RMS(Cart)= 0.03791758 RMS(Int)= 0.00056982 Iteration 2 RMS(Cart)= 0.00069230 RMS(Int)= 0.00038278 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00038278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77786 0.00385 0.00429 0.00019 0.00447 2.78233 R2 2.82281 -0.00905 0.00384 -0.02082 -0.01698 2.80583 R3 2.77802 0.00379 0.00428 0.00006 0.00434 2.78236 R4 3.98877 0.03281 -0.05428 0.22581 0.17153 4.16030 R5 2.06344 0.00369 -0.00013 0.00551 0.00538 2.06881 R6 2.07350 -0.00259 -0.00071 -0.00016 -0.00087 2.07263 R7 2.07659 -0.00291 -0.00048 -0.00158 -0.00206 2.07453 R8 2.07698 -0.00328 -0.00049 -0.00246 -0.00295 2.07403 R9 2.07701 -0.00329 -0.00049 -0.00246 -0.00295 2.07407 R10 2.05498 0.00618 0.00005 0.00667 0.00672 2.06169 R11 2.07660 -0.00291 -0.00048 -0.00157 -0.00204 2.07456 R12 2.07362 -0.00261 -0.00072 -0.00035 -0.00108 2.07254 R13 2.06341 0.00369 -0.00013 0.00550 0.00537 2.06878 R14 2.09751 -0.01469 -0.00057 -0.01654 -0.01711 2.08039 R15 2.09726 -0.01467 -0.00056 -0.01658 -0.01714 2.08012 R16 2.45168 0.08110 0.01352 0.08250 0.09602 2.54771 R17 2.38043 -0.11028 -0.00723 -0.01253 -0.01976 2.36067 A1 1.93131 0.00121 -0.00056 0.00487 0.00425 1.93556 A2 1.93704 -0.00033 -0.00108 0.00920 0.00813 1.94517 A3 1.86299 -0.00020 0.00194 -0.00558 -0.00363 1.85935 A4 1.93143 0.00118 -0.00057 0.00460 0.00396 1.93539 A5 1.93629 -0.00182 -0.00156 -0.00832 -0.00988 1.92641 A6 1.86261 -0.00018 0.00195 -0.00558 -0.00361 1.85900 A7 1.97040 -0.00131 -0.00401 -0.00154 -0.00551 1.96489 A8 1.82431 0.01393 0.00219 0.03559 0.03742 1.86173 A9 1.85999 0.00779 0.00013 0.02518 0.02499 1.88498 A10 1.96513 -0.00776 -0.00023 -0.02445 -0.02466 1.94047 A11 1.92990 -0.00452 0.00099 -0.02023 -0.01916 1.91074 A12 1.90830 -0.00670 0.00101 -0.00959 -0.00942 1.89888 A13 1.83336 0.01211 0.00130 0.03336 0.03432 1.86768 A14 1.83326 0.01214 0.00130 0.03341 0.03437 1.86763 A15 1.98179 -0.00455 -0.00330 -0.01703 -0.02016 1.96163 A16 1.92367 -0.00740 0.00046 -0.01045 -0.01101 1.91265 A17 1.94294 -0.00538 0.00017 -0.01718 -0.01683 1.92610 A18 1.94299 -0.00539 0.00017 -0.01717 -0.01683 1.92616 A19 1.85984 0.00781 0.00014 0.02514 0.02496 1.88480 A20 1.82464 0.01389 0.00218 0.03550 0.03732 1.86196 A21 1.97047 -0.00132 -0.00401 -0.00147 -0.00544 1.96503 A22 1.90824 -0.00669 0.00101 -0.00958 -0.00941 1.89883 A23 1.92987 -0.00452 0.00099 -0.02021 -0.01915 1.91072 A24 1.96499 -0.00774 -0.00022 -0.02444 -0.02465 1.94034 A25 1.50889 0.00710 0.01455 -0.02937 -0.01506 1.49383 A26 1.50979 0.00723 0.01451 -0.02903 -0.01476 1.49503 A27 2.05270 -0.00971 -0.00119 -0.03637 -0.03755 2.01515 A28 1.99883 0.00081 -0.00270 0.00015 -0.00039 1.99844 A29 2.09949 -0.00105 -0.00671 0.02115 0.01448 2.11397 A30 2.09987 -0.00128 -0.00670 0.01957 0.01289 2.11276 A31 3.20209 -0.01260 0.00988 0.01805 0.02793 3.23002 A32 3.19120 -0.00727 0.00476 0.00252 0.00728 3.19848 D1 1.03988 0.00147 0.00266 0.01134 0.01399 1.05386 D2 -3.10178 0.00047 0.00148 0.00414 0.00539 -3.09640 D3 -1.08208 0.00261 0.00371 0.02036 0.02434 -1.05774 D4 -1.11148 -0.00067 0.00450 -0.00446 0.00003 -1.11145 D5 1.03004 -0.00167 0.00332 -0.01165 -0.00857 1.02147 D6 3.04974 0.00047 0.00556 0.00457 0.01038 3.06013 D7 -3.13469 -0.00017 0.00163 0.00059 0.00220 -3.13249 D8 -0.99316 -0.00117 0.00045 -0.00660 -0.00640 -0.99956 D9 1.02654 0.00097 0.00268 0.00962 0.01255 1.03909 D10 1.04969 -0.00172 0.00020 -0.01776 -0.01791 1.03178 D11 3.07916 0.00046 0.00190 -0.00062 0.00161 3.08077 D12 -1.07717 -0.00063 0.00105 -0.00917 -0.00813 -1.08530 D13 -3.07889 -0.00047 -0.00193 0.00064 -0.00163 -3.08052 D14 -1.04943 0.00172 -0.00023 0.01778 0.01790 -1.03153 D15 1.07743 0.00063 -0.00108 0.00923 0.00816 1.08559 D16 -1.01480 -0.00109 -0.00086 -0.00865 -0.00985 -1.02464 D17 1.01467 0.00109 0.00084 0.00850 0.00968 1.02435 D18 3.14153 0.00000 -0.00001 -0.00005 -0.00006 3.14146 D19 -3.04991 -0.00046 -0.00555 -0.00455 -0.01036 -3.06027 D20 -1.03020 0.00168 -0.00332 0.01163 0.00855 -1.02164 D21 1.11141 0.00067 -0.00450 0.00444 -0.00004 1.11136 D22 1.08199 -0.00262 -0.00372 -0.02050 -0.02448 1.05750 D23 3.10170 -0.00048 -0.00149 -0.00432 -0.00557 3.09613 D24 -1.03988 -0.00148 -0.00266 -0.01151 -0.01417 -1.05405 D25 -1.02647 -0.00098 -0.00269 -0.00960 -0.01254 -1.03901 D26 0.99324 0.00116 -0.00045 0.00658 0.00637 0.99961 D27 3.13485 0.00016 -0.00163 -0.00061 -0.00223 3.13262 D28 -3.10744 0.00002 0.00113 -0.00110 0.00070 -3.10674 D29 -1.10271 -0.00055 -0.00042 0.00468 0.00353 -1.09918 D30 1.03700 -0.00037 0.00035 0.00094 0.00126 1.03826 D31 -1.00200 0.00032 0.00073 -0.00344 -0.00202 -1.00401 D32 1.00272 -0.00025 -0.00081 0.00233 0.00082 1.00354 D33 -3.14075 -0.00007 -0.00004 -0.00141 -0.00145 3.14099 D34 1.10335 0.00059 0.00033 -0.00612 -0.00506 1.09829 D35 3.10808 0.00003 -0.00122 -0.00034 -0.00223 3.10585 D36 -1.03540 0.00021 -0.00045 -0.00408 -0.00450 -1.03990 Item Value Threshold Converged? Maximum Force 0.110281 0.000015 NO RMS Force 0.016134 0.000010 NO Maximum Displacement 0.137414 0.000060 NO RMS Displacement 0.037616 0.000040 NO Predicted change in Energy=-1.048097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.834715 -0.128474 0.000503 2 6 0 0.736797 -0.952088 -1.215999 3 1 0 1.565861 -1.660602 -1.311813 4 1 0 -0.226621 -1.473878 -1.165957 5 1 0 0.729406 -0.277978 -2.082412 6 6 0 2.085538 0.671539 -0.000759 7 1 0 2.061281 1.303936 -0.897450 8 1 0 2.063129 1.303801 0.896099 9 1 0 2.979189 0.045702 -0.001767 10 6 0 0.739416 -0.951921 1.217341 11 1 0 0.734053 -0.277531 2.083570 12 1 0 -0.224095 -1.473669 1.169755 13 1 0 1.568564 -1.660524 1.311555 14 6 0 -0.922996 1.197122 0.002759 15 1 0 -0.499505 1.616504 0.928365 16 1 0 -0.502417 1.617998 -0.923326 17 6 0 -2.118658 0.574222 0.003254 18 7 0 -3.279877 0.113992 -0.013714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472347 0.000000 3 H 2.145732 1.094769 0.000000 4 H 2.072962 1.096787 1.808074 0.000000 5 H 2.090927 1.097793 1.790287 1.784391 0.000000 6 C 1.484783 2.435585 2.725401 3.362526 2.659691 7 H 2.088680 2.635408 3.034077 3.608717 2.383375 8 H 2.088662 3.362908 3.729589 4.148558 3.626620 9 H 2.151537 2.738296 2.573944 3.733855 3.081456 10 C 1.472359 2.433341 2.753517 2.624076 3.367888 11 H 2.090818 3.367817 3.759444 3.593545 4.165985 12 H 2.073108 2.624344 3.065463 2.335714 3.593804 13 H 2.145827 2.753588 2.623369 3.065224 3.759605 14 C 2.201535 2.976472 4.011121 2.997511 3.042087 15 H 2.384538 3.567129 4.474770 3.743142 3.763518 16 H 2.385696 2.868214 3.895885 3.113619 2.540786 17 C 3.035819 3.459743 4.505499 3.023502 3.631490 18 N 4.121754 4.326163 5.321224 3.629238 4.528522 6 7 8 9 10 6 C 0.000000 7 H 1.097529 0.000000 8 H 1.097548 1.793551 0.000000 9 H 1.091002 1.796652 1.796703 0.000000 10 C 2.435453 3.362820 2.635089 2.738258 0.000000 11 H 2.659262 3.626163 2.382675 3.081192 1.097809 12 H 3.362502 4.148659 3.608409 3.733895 1.096740 13 H 2.725426 3.729678 3.033879 2.574079 1.094752 14 C 3.054100 3.118925 3.118714 4.068517 2.976106 15 H 2.904940 3.160526 2.581844 3.928597 2.866224 16 H 2.905929 2.582993 3.160863 3.929754 3.567785 17 C 4.205324 4.337700 4.337834 5.125173 3.460015 18 N 5.394322 5.543007 5.548975 6.259450 4.336633 11 12 13 14 15 11 H 0.000000 12 H 1.784334 0.000000 13 H 1.790276 1.807940 0.000000 14 C 3.041412 2.997243 4.010856 0.000000 15 H 2.538411 3.111799 3.893926 1.100897 0.000000 16 H 3.763418 3.743909 4.475753 1.100752 1.851694 17 C 3.631963 3.023896 4.505702 1.348189 2.136315 18 N 4.545715 3.641301 5.330350 2.593903 3.297807 16 17 18 16 H 0.000000 17 C 2.135475 0.000000 18 N 3.286900 1.249212 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 0.917551 -0.039655 -0.000074 2 6 0 0.934019 -0.883251 -1.206672 3 1 0 1.854349 -1.469149 -1.297426 4 1 0 0.053733 -1.534777 -1.147071 5 1 0 0.830043 -0.227232 -2.080731 6 6 0 2.043324 0.928327 -0.015159 7 1 0 1.928457 1.540318 -0.918952 8 1 0 1.934000 1.561758 0.874462 9 1 0 3.016157 0.434492 -0.012302 10 6 0 0.941601 -0.853800 1.226479 11 1 0 0.843160 -0.176628 2.084926 12 1 0 0.061016 -1.506459 1.188460 13 1 0 1.862418 -1.437516 1.325740 14 6 0 -1.009221 1.025362 -0.006507 15 1 0 -0.647065 1.511130 0.912648 16 1 0 -0.653972 1.490194 -0.938915 17 6 0 -2.105311 0.240470 0.005574 18 7 0 -3.190231 -0.378741 -0.001801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3488186 1.3678739 1.3369951 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 296.9664329927 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= 160 RedAO= T EigKep= 1.31D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001153 0.000048 -0.003020 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7703 S= 0.5101 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.562372219 A.U. after 19 cycles NFock= 19 Conv=0.71D-09 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7698 S= 0.5098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7698, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.036844833 -0.021757800 -0.000039142 2 6 -0.009403334 0.010739877 0.006888811 3 1 0.001046389 -0.003488284 -0.000776375 4 1 0.003673871 -0.002082298 -0.004350666 5 1 0.000361785 -0.003722238 0.000036994 6 6 -0.024920912 0.002059291 0.000025773 7 1 0.004789973 0.000243555 0.002866565 8 1 0.004790646 0.000237388 -0.002888173 9 1 0.005147003 -0.001757706 -0.000002520 10 6 -0.009389763 0.010780467 -0.006852238 11 1 0.000365407 -0.003734476 -0.000028249 12 1 0.003653824 -0.002098003 0.004310615 13 1 0.001059944 -0.003485212 0.000767816 14 6 0.021096587 0.032094694 0.000689971 15 1 -0.008652961 -0.003527878 -0.007497012 16 1 -0.008655858 -0.003527870 0.007401022 17 6 -0.124391175 -0.040358354 -0.002532165 18 7 0.102583740 0.033384846 0.001978975 ------------------------------------------------------------------- Cartesian Forces: Max 0.124391175 RMS 0.024978280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107685941 RMS 0.012790122 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.51D-02 DEPred=-1.05D-02 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.4000D+00 7.1311D-01 Trust test= 1.44D+00 RLast= 2.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00230 0.00230 0.03646 Eigenvalues --- 0.04626 0.04807 0.04870 0.05065 0.05445 Eigenvalues --- 0.05455 0.05510 0.05869 0.06086 0.06128 Eigenvalues --- 0.06444 0.07333 0.08118 0.14047 0.14656 Eigenvalues --- 0.15430 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16149 0.16699 Eigenvalues --- 0.17591 0.26272 0.30961 0.31248 0.32424 Eigenvalues --- 0.34404 0.34409 0.34760 0.34765 0.34769 Eigenvalues --- 0.34775 0.34843 0.34847 0.34851 0.34894 Eigenvalues --- 0.35147 0.56244 1.24382 RFO step: Lambda=-2.27592788D-02 EMin= 2.24816062D-03 Quartic linear search produced a step of 1.61706. Iteration 1 RMS(Cart)= 0.04760526 RMS(Int)= 0.04161116 Iteration 2 RMS(Cart)= 0.04026828 RMS(Int)= 0.01993150 Iteration 3 RMS(Cart)= 0.03737246 RMS(Int)= 0.00233015 Iteration 4 RMS(Cart)= 0.00006803 RMS(Int)= 0.00232993 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00232993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78233 -0.00203 0.00723 -0.02798 -0.02075 2.76158 R2 2.80583 -0.00817 -0.02745 -0.02488 -0.05233 2.75350 R3 2.78236 -0.00203 0.00701 -0.02787 -0.02086 2.76149 R4 4.16030 0.02528 0.27737 0.30513 0.58250 4.74280 R5 2.06881 0.00312 0.00869 0.01293 0.02163 2.09044 R6 2.07263 -0.00245 -0.00141 -0.00589 -0.00730 2.06533 R7 2.07453 -0.00232 -0.00333 -0.00281 -0.00613 2.06840 R8 2.07403 -0.00231 -0.00477 -0.00228 -0.00705 2.06698 R9 2.07407 -0.00232 -0.00477 -0.00232 -0.00708 2.06698 R10 2.06169 0.00523 0.01087 0.01599 0.02685 2.08855 R11 2.07456 -0.00232 -0.00331 -0.00281 -0.00612 2.06844 R12 2.07254 -0.00240 -0.00174 -0.00576 -0.00751 2.06503 R13 2.06878 0.00312 0.00868 0.01296 0.02165 2.09043 R14 2.08039 -0.01097 -0.02767 -0.02510 -0.05277 2.02762 R15 2.08012 -0.01088 -0.02772 -0.02458 -0.05230 2.02782 R16 2.54771 0.02258 0.15528 -0.07855 0.07672 2.62443 R17 2.36067 -0.10769 -0.03195 -0.06755 -0.09950 2.26117 A1 1.93556 0.00104 0.00687 0.00958 0.01574 1.95129 A2 1.94517 -0.00080 0.01314 0.00464 0.01731 1.96248 A3 1.85935 -0.00002 -0.00587 -0.00697 -0.01261 1.84674 A4 1.93539 0.00105 0.00640 0.00965 0.01532 1.95071 A5 1.92641 -0.00138 -0.01597 -0.01158 -0.02738 1.89904 A6 1.85900 -0.00002 -0.00584 -0.00703 -0.01265 1.84634 A7 1.96489 -0.00029 -0.00891 -0.00614 -0.01447 1.95043 A8 1.86173 0.00726 0.06051 0.02343 0.08150 1.94323 A9 1.88498 0.00335 0.04041 0.00513 0.04299 1.92796 A10 1.94047 -0.00448 -0.03988 -0.02259 -0.06185 1.87861 A11 1.91074 -0.00209 -0.03099 -0.00924 -0.03973 1.87101 A12 1.89888 -0.00350 -0.01524 0.01142 -0.00912 1.88976 A13 1.86768 0.00651 0.05549 0.02074 0.07323 1.94090 A14 1.86763 0.00652 0.05558 0.02069 0.07326 1.94089 A15 1.96163 -0.00057 -0.03260 0.00583 -0.02560 1.93603 A16 1.91265 -0.00453 -0.01781 0.00027 -0.02423 1.88842 A17 1.92610 -0.00375 -0.02722 -0.02253 -0.04865 1.87746 A18 1.92616 -0.00376 -0.02721 -0.02254 -0.04866 1.87750 A19 1.88480 0.00338 0.04036 0.00530 0.04311 1.92791 A20 1.86196 0.00724 0.06035 0.02343 0.08134 1.94329 A21 1.96503 -0.00031 -0.00880 -0.00623 -0.01444 1.95059 A22 1.89883 -0.00350 -0.01522 0.01142 -0.00908 1.88975 A23 1.91072 -0.00210 -0.03097 -0.00930 -0.03978 1.87094 A24 1.94034 -0.00446 -0.03986 -0.02260 -0.06184 1.87850 A25 1.49383 0.00689 -0.02435 -0.02471 -0.05078 1.44305 A26 1.49503 0.00693 -0.02387 -0.02484 -0.05045 1.44458 A27 2.01515 -0.00677 -0.06071 -0.03513 -0.09713 1.91802 A28 1.99844 0.00249 -0.00063 0.03539 0.02759 2.02602 A29 2.11397 -0.00222 0.02341 0.00004 0.01365 2.12762 A30 2.11276 -0.00230 0.02085 -0.00112 0.00983 2.12259 A31 3.23002 -0.01402 0.04517 -0.04079 0.00438 3.23439 A32 3.19848 -0.00729 0.01178 -0.01876 -0.00698 3.19150 D1 1.05386 0.00116 0.02262 0.02922 0.05198 1.10584 D2 -3.09640 0.00034 0.00871 0.01323 0.02048 -3.07591 D3 -1.05774 0.00168 0.03936 0.04116 0.08216 -0.97559 D4 -1.11145 -0.00039 0.00005 0.00632 0.00631 -1.10514 D5 1.02147 -0.00121 -0.01386 -0.00967 -0.02518 0.99629 D6 3.06013 0.00013 0.01679 0.01826 0.03649 3.09662 D7 -3.13249 0.00006 0.00356 0.01634 0.01991 -3.11258 D8 -0.99956 -0.00075 -0.01035 0.00035 -0.01158 -1.01115 D9 1.03909 0.00059 0.02030 0.02828 0.05009 1.08918 D10 1.03178 -0.00089 -0.02897 -0.02064 -0.05176 0.98002 D11 3.08077 0.00040 0.00261 0.00052 0.00506 3.08583 D12 -1.08530 -0.00024 -0.01315 -0.01009 -0.02334 -1.10864 D13 -3.08052 -0.00041 -0.00263 -0.00072 -0.00529 -3.08581 D14 -1.03153 0.00089 0.02895 0.02043 0.05153 -0.98000 D15 1.08559 0.00024 0.01319 0.00983 0.02313 1.10872 D16 -1.02464 -0.00065 -0.01592 -0.01069 -0.02866 -1.05330 D17 1.02435 0.00065 0.01565 0.01046 0.02816 1.05251 D18 3.14146 0.00000 -0.00010 -0.00014 -0.00025 3.14122 D19 -3.06027 -0.00014 -0.01675 -0.01842 -0.03661 -3.09688 D20 -1.02164 0.00121 0.01383 0.00960 0.02508 -0.99657 D21 1.11136 0.00039 -0.00007 -0.00646 -0.00648 1.10488 D22 1.05750 -0.00168 -0.03959 -0.04128 -0.08249 0.97501 D23 3.09613 -0.00033 -0.00901 -0.01326 -0.02080 3.07533 D24 -1.05405 -0.00116 -0.02291 -0.02932 -0.05236 -1.10641 D25 -1.03901 -0.00059 -0.02028 -0.02840 -0.05019 -1.08921 D26 0.99961 0.00076 0.01030 -0.00038 0.01150 1.01111 D27 3.13262 -0.00007 -0.00360 -0.01644 -0.02006 3.11256 D28 -3.10674 -0.00089 0.00113 -0.02461 -0.02283 -3.12957 D29 -1.09918 -0.00004 0.00571 0.01709 0.02194 -1.07724 D30 1.03826 -0.00050 0.00204 -0.00447 -0.00249 1.03577 D31 -1.00401 -0.00042 -0.00326 -0.02380 -0.02631 -1.03032 D32 1.00354 0.00043 0.00133 0.01790 0.01845 1.02200 D33 3.14099 -0.00003 -0.00235 -0.00366 -0.00597 3.13501 D34 1.09829 0.00006 -0.00819 -0.02293 -0.03028 1.06801 D35 3.10585 0.00091 -0.00360 0.01877 0.01448 3.12033 D36 -1.03990 0.00045 -0.00728 -0.00279 -0.00995 -1.04984 Item Value Threshold Converged? Maximum Force 0.107686 0.000015 NO RMS Force 0.012790 0.000010 NO Maximum Displacement 0.335319 0.000060 NO RMS Displacement 0.099143 0.000040 NO Predicted change in Energy=-1.411060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.889996 -0.160967 0.000677 2 6 0 0.769029 -0.965183 -1.213488 3 1 0 1.587757 -1.704156 -1.298990 4 1 0 -0.175895 -1.513962 -1.234519 5 1 0 0.815083 -0.326881 -2.101455 6 6 0 2.105435 0.642662 -0.001396 7 1 0 2.155649 1.281783 -0.887625 8 1 0 2.158415 1.282152 0.884405 9 1 0 3.004065 -0.000731 -0.002693 10 6 0 0.773558 -0.964302 1.215811 11 1 0 0.823195 -0.325340 2.103140 12 1 0 -0.171249 -1.512799 1.240939 13 1 0 1.592378 -1.703449 1.298812 14 6 0 -1.095229 1.374565 0.004411 15 1 0 -0.650449 1.723963 0.916201 16 1 0 -0.650242 1.731297 -0.904556 17 6 0 -2.268022 0.630759 -0.002179 18 7 0 -3.339691 0.098739 -0.017488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461367 0.000000 3 H 2.134816 1.106213 0.000000 4 H 2.119535 1.092924 1.775049 0.000000 5 H 2.109999 1.094548 1.771401 1.772788 0.000000 6 C 1.457091 2.416674 2.731172 3.372846 2.648635 7 H 2.114825 2.660406 3.067174 3.656860 2.420392 8 H 2.114818 3.373732 3.743114 4.213918 3.648135 9 H 2.120135 2.718746 2.566704 3.730872 3.050052 10 C 1.461320 2.429303 2.744910 2.684717 3.378207 11 H 2.109937 3.378218 3.749691 3.681165 4.204603 12 H 2.119420 2.684812 3.095474 2.475463 3.681148 13 H 2.134887 2.744921 2.597806 3.095232 3.749792 14 C 2.509780 3.230040 4.286700 3.274708 3.313440 15 H 2.600792 3.712412 4.654959 3.915988 3.931920 16 H 2.602392 3.062805 4.119049 3.296300 2.795683 17 C 3.255752 3.638403 4.690478 3.239674 3.850919 18 N 4.237692 4.409527 5.401150 3.753875 4.667571 6 7 8 9 10 6 C 0.000000 7 H 1.093800 0.000000 8 H 1.093800 1.772032 0.000000 9 H 1.105211 1.774192 1.774219 0.000000 10 C 2.416158 3.373353 2.659740 2.718157 0.000000 11 H 2.647686 3.647321 2.419124 3.048950 1.094573 12 H 3.372343 4.213659 3.655982 3.730360 1.092767 13 H 2.730935 3.742912 3.066911 2.566325 1.106207 14 C 3.283286 3.372320 3.371814 4.323852 3.229575 15 H 3.099370 3.365040 2.843577 4.144202 3.056850 16 H 3.097511 2.841720 3.360159 4.143336 3.713410 17 C 4.373473 4.558148 4.561106 5.309772 3.644026 18 N 5.472249 5.688188 5.695880 6.344552 4.423788 11 12 13 14 15 11 H 0.000000 12 H 1.772673 0.000000 13 H 1.771375 1.774845 0.000000 14 C 3.312807 3.274081 4.286359 0.000000 15 H 2.789283 3.288117 4.113857 1.072972 0.000000 16 H 3.930268 3.918768 4.656356 1.073076 1.820772 17 C 3.860326 3.246019 4.695081 1.388789 2.157558 18 N 4.691112 3.770904 5.413486 2.581825 3.277979 16 17 18 16 H 0.000000 17 C 2.154688 0.000000 18 N 3.268833 1.196559 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.001766 -0.042762 -0.000165 2 6 0 1.015390 -0.870758 -1.204254 3 1 0 1.947318 -1.461238 -1.285192 4 1 0 0.177151 -1.571998 -1.214197 5 1 0 0.949954 -0.244888 -2.099821 6 6 0 2.063318 0.955195 -0.017638 7 1 0 2.001849 1.582597 -0.911497 8 1 0 2.009670 1.605286 0.860372 9 1 0 3.058028 0.473487 -0.015888 10 6 0 1.026774 -0.839159 1.224817 11 1 0 0.969925 -0.190136 2.104378 12 1 0 0.188737 -1.539532 1.261026 13 1 0 1.959312 -1.427717 1.312370 14 6 0 -1.215072 1.133929 -0.004491 15 1 0 -0.833330 1.564890 0.900944 16 1 0 -0.839669 1.549696 -0.919753 17 6 0 -2.244766 0.202048 0.003410 18 7 0 -3.210739 -0.504093 -0.000379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1605233 1.2827098 1.2406642 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 291.6120405813 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= 160 RedAO= T EigKep= 1.47D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.000227 -0.000346 -0.014841 Ang= 1.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7696 S= 0.5097 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -306.581721756 A.U. after 19 cycles NFock= 19 Conv=0.52D-09 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7661 S= 0.5080 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7661, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000568514 -0.003985196 0.000024850 2 6 0.004943468 -0.002644310 0.000562927 3 1 -0.000341614 -0.000114389 -0.000139306 4 1 -0.001299361 0.001959322 0.002407034 5 1 -0.000861507 0.001395468 0.001289189 6 6 0.003921913 -0.004653425 -0.000055740 7 1 -0.002322226 -0.000324059 -0.000737695 8 1 -0.002322177 -0.000325911 0.000742993 9 1 0.001880974 0.001640210 -0.000000490 10 6 0.004972000 -0.002619810 -0.000555142 11 1 -0.000862063 0.001384134 -0.001285616 12 1 -0.001398328 0.001890204 -0.002408320 13 1 -0.000329356 -0.000108578 0.000135698 14 6 -0.007504988 -0.002683443 0.000032369 15 1 -0.001502370 0.001015653 0.007514971 16 1 -0.001370894 0.001146283 -0.007426981 17 6 -0.032982811 -0.004816705 -0.000884776 18 7 0.036810826 0.011844553 0.000784035 ------------------------------------------------------------------- Cartesian Forces: Max 0.036810826 RMS 0.007399003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038245865 RMS 0.004954820 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.93D-02 DEPred=-1.41D-02 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 2.4000D+00 2.0569D+00 Trust test= 1.37D+00 RLast= 6.86D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00230 0.00230 0.03043 Eigenvalues --- 0.03999 0.04870 0.05066 0.05091 0.05337 Eigenvalues --- 0.05352 0.05420 0.05444 0.05457 0.05539 Eigenvalues --- 0.07222 0.07278 0.08199 0.13970 0.14585 Eigenvalues --- 0.15048 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16117 0.16555 Eigenvalues --- 0.18290 0.25999 0.30961 0.31305 0.32323 Eigenvalues --- 0.34408 0.34718 0.34760 0.34765 0.34769 Eigenvalues --- 0.34843 0.34845 0.34851 0.34852 0.35121 Eigenvalues --- 0.35995 0.55699 1.13735 RFO step: Lambda=-5.20935815D-03 EMin= 2.24727729D-03 Quartic linear search produced a step of 0.22434. Iteration 1 RMS(Cart)= 0.04447343 RMS(Int)= 0.00471780 Iteration 2 RMS(Cart)= 0.00707849 RMS(Int)= 0.00068122 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00068120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76158 -0.00396 -0.00465 -0.01026 -0.01491 2.74667 R2 2.75350 -0.00105 -0.01174 0.00276 -0.00898 2.74453 R3 2.76149 -0.00391 -0.00468 -0.01013 -0.01481 2.74668 R4 4.74280 0.00917 0.13068 0.10294 0.23361 4.97641 R5 2.09044 -0.00017 0.00485 0.00049 0.00534 2.09578 R6 2.06533 0.00008 -0.00164 0.00137 -0.00027 2.06505 R7 2.06840 -0.00027 -0.00138 0.00083 -0.00055 2.06785 R8 2.06698 0.00030 -0.00158 0.00238 0.00079 2.06778 R9 2.06698 0.00030 -0.00159 0.00238 0.00079 2.06777 R10 2.08855 0.00058 0.00602 0.00135 0.00737 2.09592 R11 2.06844 -0.00027 -0.00137 0.00081 -0.00056 2.06789 R12 2.06503 0.00021 -0.00168 0.00162 -0.00007 2.06496 R13 2.09043 -0.00016 0.00486 0.00050 0.00536 2.09578 R14 2.02762 0.00609 -0.01184 0.02366 0.01182 2.03945 R15 2.02782 0.00610 -0.01173 0.02363 0.01189 2.03972 R16 2.62443 -0.00699 0.01721 0.00571 0.02292 2.64736 R17 2.26117 -0.03825 -0.02232 -0.01771 -0.04003 2.22114 A1 1.95129 0.00043 0.00353 0.00399 0.00738 1.95868 A2 1.96248 -0.00097 0.00388 -0.00720 -0.00349 1.95900 A3 1.84674 0.00012 -0.00283 -0.00271 -0.00551 1.84123 A4 1.95071 0.00049 0.00344 0.00443 0.00772 1.95844 A5 1.89904 -0.00021 -0.00614 0.00367 -0.00241 1.89663 A6 1.84634 0.00011 -0.00284 -0.00259 -0.00540 1.84094 A7 1.95043 0.00206 -0.00325 0.01790 0.01479 1.96522 A8 1.94323 -0.00462 0.01828 -0.03518 -0.01732 1.92591 A9 1.92796 -0.00201 0.00964 -0.01592 -0.00677 1.92119 A10 1.87861 0.00172 -0.01388 0.01633 0.00264 1.88126 A11 1.87101 0.00102 -0.00891 0.01554 0.00669 1.87770 A12 1.88976 0.00215 -0.00205 0.00359 0.00051 1.89027 A13 1.94090 -0.00364 0.01643 -0.03022 -0.01438 1.92652 A14 1.94089 -0.00365 0.01643 -0.03025 -0.01441 1.92648 A15 1.93603 0.00507 -0.00574 0.03883 0.03332 1.96935 A16 1.88842 0.00240 -0.00544 0.00436 -0.00246 1.88596 A17 1.87746 0.00000 -0.01091 0.00953 -0.00116 1.87629 A18 1.87750 0.00000 -0.01092 0.00953 -0.00117 1.87633 A19 1.92791 -0.00200 0.00967 -0.01586 -0.00669 1.92122 A20 1.94329 -0.00460 0.01825 -0.03510 -0.01728 1.92602 A21 1.95059 0.00204 -0.00324 0.01778 0.01467 1.96527 A22 1.88975 0.00214 -0.00204 0.00366 0.00059 1.89034 A23 1.87094 0.00102 -0.00892 0.01548 0.00662 1.87756 A24 1.87850 0.00172 -0.01387 0.01631 0.00262 1.88113 A25 1.44305 0.00396 -0.01139 -0.00595 -0.01765 1.42540 A26 1.44458 0.00391 -0.01132 -0.00588 -0.01751 1.42707 A27 1.91802 -0.00301 -0.02179 -0.01624 -0.03814 1.87988 A28 2.02602 0.00338 0.00619 0.02828 0.03188 2.05790 A29 2.12762 -0.00202 0.00306 -0.01272 -0.01311 2.11452 A30 2.12259 -0.00185 0.00220 -0.01098 -0.01223 2.11036 A31 3.23439 -0.01167 0.00098 -0.11413 -0.11315 3.12125 A32 3.19150 -0.00559 -0.00157 -0.05249 -0.05406 3.13744 D1 1.10584 0.00037 0.01166 0.00624 0.01795 1.12379 D2 -3.07591 0.00079 0.00460 0.01505 0.01933 -3.05658 D3 -0.97559 -0.00091 0.01843 -0.01437 0.00438 -0.97121 D4 -1.10514 0.00014 0.00142 0.00282 0.00427 -1.10087 D5 0.99629 0.00056 -0.00565 0.01164 0.00566 1.00195 D6 3.09662 -0.00114 0.00819 -0.01778 -0.00930 3.08732 D7 -3.11258 0.00042 0.00447 0.01115 0.01563 -3.09694 D8 -1.01115 0.00084 -0.00260 0.01996 0.01702 -0.99412 D9 1.08918 -0.00086 0.01124 -0.00946 0.00206 1.09125 D10 0.98002 0.00123 -0.01161 0.01909 0.00700 0.98702 D11 3.08583 -0.00068 0.00114 -0.01655 -0.01503 3.07080 D12 -1.10864 0.00028 -0.00524 0.00125 -0.00403 -1.11267 D13 -3.08581 0.00068 -0.00119 0.01617 0.01460 -3.07120 D14 -0.98000 -0.00124 0.01156 -0.01947 -0.00743 -0.98743 D15 1.10872 -0.00028 0.00519 -0.00167 0.00357 1.11228 D16 -1.05330 0.00096 -0.00643 0.01783 0.01097 -1.04233 D17 1.05251 -0.00095 0.00632 -0.01781 -0.01106 1.04144 D18 3.14122 0.00000 -0.00006 -0.00001 -0.00006 3.14116 D19 -3.09688 0.00113 -0.00821 0.01801 0.00950 -3.08738 D20 -0.99657 -0.00056 0.00563 -0.01122 -0.00527 -1.00183 D21 1.10488 -0.00014 -0.00145 -0.00247 -0.00396 1.10093 D22 0.97501 0.00092 -0.01851 0.01483 -0.00399 0.97102 D23 3.07533 -0.00076 -0.00467 -0.01440 -0.01876 3.05657 D24 -1.10641 -0.00035 -0.01175 -0.00565 -0.01745 -1.12386 D25 -1.08921 0.00085 -0.01126 0.00961 -0.00193 -1.09113 D26 1.01111 -0.00083 0.00258 -0.01962 -0.01670 0.99441 D27 3.11256 -0.00042 -0.00450 -0.01087 -0.01539 3.09717 D28 -3.12957 -0.00143 -0.00512 -0.02285 -0.02773 3.12589 D29 -1.07724 0.00040 0.00492 0.00876 0.01340 -1.06384 D30 1.03577 -0.00043 -0.00056 -0.00611 -0.00669 1.02908 D31 -1.03032 -0.00095 -0.00590 -0.01773 -0.02336 -1.05369 D32 1.02200 0.00087 0.00414 0.01389 0.01776 1.03976 D33 3.13501 0.00004 -0.00134 -0.00098 -0.00232 3.13269 D34 1.06801 -0.00043 -0.00679 -0.01202 -0.01853 1.04948 D35 3.12033 0.00139 0.00325 0.01960 0.02260 -3.14026 D36 -1.04984 0.00056 -0.00223 0.00472 0.00251 -1.04733 Item Value Threshold Converged? Maximum Force 0.038246 0.000015 NO RMS Force 0.004955 0.000010 NO Maximum Displacement 0.198883 0.000060 NO RMS Displacement 0.046585 0.000040 NO Predicted change in Energy=-3.218045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.916379 -0.173574 0.000712 2 6 0 0.778682 -0.972884 -1.205412 3 1 0 1.574654 -1.739076 -1.302095 4 1 0 -0.184320 -1.489375 -1.211060 5 1 0 0.829212 -0.330302 -2.089682 6 6 0 2.133013 0.619579 -0.001849 7 1 0 2.168013 1.260824 -0.887794 8 1 0 2.171134 1.261690 0.883334 9 1 0 3.051821 -0.001644 -0.003185 10 6 0 0.783547 -0.971971 1.207993 11 1 0 0.837700 -0.328740 2.091603 12 1 0 -0.179305 -1.488574 1.217967 13 1 0 1.579915 -1.738070 1.302123 14 6 0 -1.152239 1.456032 0.004696 15 1 0 -0.700851 1.774072 0.931968 16 1 0 -0.697888 1.785210 -0.917393 17 6 0 -2.312812 0.671456 -0.004743 18 7 0 -3.272874 -0.006505 -0.017178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453477 0.000000 3 H 2.140428 1.109040 0.000000 4 H 2.100301 1.092779 1.778940 0.000000 5 H 2.098073 1.094257 1.777814 1.772758 0.000000 6 C 1.452342 2.412202 2.750575 3.358558 2.638412 7 H 2.100839 2.649637 3.085956 3.633396 2.401792 8 H 2.100813 3.360819 3.759853 4.183660 3.629603 9 H 2.142355 2.748785 2.624474 3.760973 3.066183 10 C 1.453482 2.413410 2.741322 2.656368 3.359834 11 H 2.098116 3.359868 3.748244 3.646804 4.181294 12 H 2.100347 2.656396 3.080558 2.429033 3.646812 13 H 2.140467 2.741390 2.604224 3.080660 3.748294 14 C 2.633403 3.330533 4.399133 3.330218 3.391689 15 H 2.697405 3.781954 4.744594 3.938205 3.987462 16 H 2.699187 3.141703 4.211061 3.327597 2.860365 17 C 3.337930 3.701728 4.754595 3.264180 3.901641 18 N 4.192621 4.331384 5.305783 3.628143 4.607301 6 7 8 9 10 6 C 0.000000 7 H 1.094220 0.000000 8 H 1.094216 1.771131 0.000000 9 H 1.109111 1.776929 1.776946 0.000000 10 C 2.412013 3.360720 2.649536 2.748373 0.000000 11 H 2.638122 3.629497 2.401547 3.065527 1.094278 12 H 3.358433 4.183697 3.633248 3.760631 1.092731 13 H 2.750413 3.759649 3.086014 2.624026 1.109040 14 C 3.390071 3.443649 3.443049 4.449607 3.330224 15 H 3.199321 3.435890 2.917739 4.255611 3.133749 16 H 3.195453 2.913631 3.427533 4.253110 3.783380 17 C 4.446129 4.604880 4.608994 5.406695 3.709315 18 N 5.442043 5.653967 5.661843 6.324712 4.346000 11 12 13 14 15 11 H 0.000000 12 H 1.772781 0.000000 13 H 1.777743 1.778816 0.000000 14 C 3.391232 3.330065 4.398895 0.000000 15 H 2.851967 3.316424 4.204052 1.079229 0.000000 16 H 3.985082 3.942886 4.746382 1.079371 1.849397 17 C 3.914177 3.273011 4.760991 1.400920 2.166012 18 N 4.631157 3.645858 5.318687 2.576157 3.269042 16 17 18 16 H 0.000000 17 C 2.163645 0.000000 18 N 3.263615 1.175375 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.024020 -0.043351 -0.000127 2 6 0 1.022751 -0.866408 -1.198113 3 1 0 1.938689 -1.484743 -1.291329 4 1 0 0.163286 -1.541295 -1.194516 5 1 0 0.959066 -0.233582 -2.088548 6 6 0 2.085558 0.947704 -0.015676 7 1 0 2.006802 1.576517 -0.907702 8 1 0 2.014924 1.595552 0.863308 9 1 0 3.097758 0.494295 -0.015465 10 6 0 1.034467 -0.840627 1.215131 11 1 0 0.979427 -0.188927 2.092458 12 1 0 0.175215 -1.515443 1.234350 13 1 0 1.951339 -1.456902 1.312715 14 6 0 -1.294708 1.204971 -0.001775 15 1 0 -0.902240 1.605325 0.920407 16 1 0 -0.906669 1.598384 -0.928972 17 6 0 -2.302540 0.231913 0.001437 18 7 0 -3.131272 -0.601577 -0.000263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0586601 1.2810465 1.2262934 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 290.6082940247 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= 160 RedAO= T EigKep= 1.43D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001116 -0.000007 -0.004429 Ang= -0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7661 S= 0.5080 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.585419716 A.U. after 18 cycles NFock= 18 Conv=0.96D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7644 S= 0.5072 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7644, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001475800 -0.001526014 0.000013542 2 6 0.002761161 -0.003824742 -0.002348534 3 1 -0.001028176 0.001278430 0.000294387 4 1 -0.001013933 0.000787420 0.000813099 5 1 -0.000426061 0.000515669 0.000247929 6 6 0.004924626 -0.000561747 -0.000022912 7 1 -0.000944102 -0.000040660 -0.000471975 8 1 -0.000936981 -0.000037070 0.000479361 9 1 -0.001430335 0.000730865 0.000002664 10 6 0.002804423 -0.003807440 0.002339523 11 1 -0.000429193 0.000514905 -0.000247085 12 1 -0.001047211 0.000766056 -0.000821275 13 1 -0.001026374 0.001279655 -0.000293440 14 6 -0.010397848 -0.004321345 -0.000207116 15 1 -0.002386508 0.000691270 0.002202706 16 1 -0.002255581 0.000778533 -0.002088971 17 6 0.011933782 0.006921291 -0.000022982 18 7 -0.000577488 -0.000145076 0.000131080 ------------------------------------------------------------------- Cartesian Forces: Max 0.011933782 RMS 0.002852326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013202566 RMS 0.001824130 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.70D-03 DEPred=-3.22D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 3.4593D+00 8.7956D-01 Trust test= 1.15D+00 RLast= 2.93D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00230 0.00230 0.00230 0.02533 Eigenvalues --- 0.03842 0.04877 0.05071 0.05130 0.05266 Eigenvalues --- 0.05305 0.05320 0.05551 0.05551 0.05615 Eigenvalues --- 0.07246 0.07453 0.08905 0.13272 0.14257 Eigenvalues --- 0.14555 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16225 0.16533 Eigenvalues --- 0.17984 0.25921 0.30961 0.31647 0.32874 Eigenvalues --- 0.34408 0.34760 0.34761 0.34769 0.34797 Eigenvalues --- 0.34827 0.34843 0.34851 0.34903 0.35226 Eigenvalues --- 0.35829 0.59727 1.14295 RFO step: Lambda=-1.12678036D-03 EMin= 2.24385603D-03 Quartic linear search produced a step of 0.19213. Iteration 1 RMS(Cart)= 0.02625125 RMS(Int)= 0.00016530 Iteration 2 RMS(Cart)= 0.00019619 RMS(Int)= 0.00005485 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74667 0.00148 -0.00286 0.00468 0.00182 2.74849 R2 2.74453 0.00140 -0.00172 0.00072 -0.00101 2.74352 R3 2.74668 0.00147 -0.00285 0.00461 0.00176 2.74845 R4 4.97641 0.00532 0.04489 0.09459 0.13948 5.11589 R5 2.09578 -0.00165 0.00103 -0.00406 -0.00304 2.09274 R6 2.06505 0.00052 -0.00005 0.00182 0.00176 2.06682 R7 2.06785 0.00008 -0.00011 0.00021 0.00011 2.06795 R8 2.06778 0.00033 0.00015 0.00085 0.00100 2.06878 R9 2.06777 0.00033 0.00015 0.00086 0.00102 2.06879 R10 2.09592 -0.00159 0.00142 -0.00369 -0.00227 2.09364 R11 2.06789 0.00008 -0.00011 0.00021 0.00011 2.06799 R12 2.06496 0.00055 -0.00001 0.00190 0.00189 2.06685 R13 2.09578 -0.00165 0.00103 -0.00406 -0.00303 2.09275 R14 2.03945 0.00110 0.00227 0.00033 0.00260 2.04205 R15 2.03972 0.00107 0.00229 0.00022 0.00250 2.04222 R16 2.64736 -0.01320 0.00440 -0.02294 -0.01854 2.62882 R17 2.22114 0.00055 -0.00769 0.00183 -0.00586 2.21527 A1 1.95868 0.00016 0.00142 0.00436 0.00578 1.96445 A2 1.95900 -0.00030 -0.00067 -0.00201 -0.00275 1.95624 A3 1.84123 -0.00011 -0.00106 -0.00539 -0.00648 1.83475 A4 1.95844 0.00017 0.00148 0.00445 0.00594 1.96438 A5 1.89663 0.00016 -0.00046 0.00268 0.00225 1.89888 A6 1.84094 -0.00010 -0.00104 -0.00522 -0.00628 1.83466 A7 1.96522 0.00028 0.00284 0.00470 0.00755 1.97276 A8 1.92591 -0.00176 -0.00333 -0.00568 -0.00902 1.91689 A9 1.92119 -0.00049 -0.00130 0.00092 -0.00043 1.92076 A10 1.88126 0.00101 0.00051 0.00314 0.00368 1.88494 A11 1.87770 0.00046 0.00129 0.00110 0.00237 1.88007 A12 1.89027 0.00060 0.00010 -0.00433 -0.00430 1.88597 A13 1.92652 -0.00121 -0.00276 -0.00206 -0.00485 1.92166 A14 1.92648 -0.00120 -0.00277 -0.00197 -0.00477 1.92171 A15 1.96935 0.00029 0.00640 0.00013 0.00655 1.97590 A16 1.88596 0.00092 -0.00047 0.00062 0.00007 1.88603 A17 1.87629 0.00066 -0.00022 0.00175 0.00154 1.87784 A18 1.87633 0.00066 -0.00023 0.00174 0.00153 1.87785 A19 1.92122 -0.00049 -0.00128 0.00097 -0.00036 1.92086 A20 1.92602 -0.00178 -0.00332 -0.00580 -0.00913 1.91689 A21 1.96527 0.00028 0.00282 0.00467 0.00750 1.97277 A22 1.89034 0.00061 0.00011 -0.00426 -0.00422 1.88612 A23 1.87756 0.00046 0.00127 0.00115 0.00240 1.87996 A24 1.88113 0.00102 0.00050 0.00313 0.00367 1.88480 A25 1.42540 0.00419 -0.00339 0.01583 0.01244 1.43784 A26 1.42707 0.00411 -0.00336 0.01570 0.01234 1.43941 A27 1.87988 -0.00154 -0.00733 -0.01143 -0.01877 1.86111 A28 2.05790 0.00224 0.00612 0.01314 0.01897 2.07687 A29 2.11452 -0.00131 -0.00252 -0.00786 -0.01062 2.10389 A30 2.11036 -0.00113 -0.00235 -0.00581 -0.00839 2.10197 A31 3.12125 0.00055 -0.02174 0.02024 -0.00150 3.11975 A32 3.13744 -0.00010 -0.01039 -0.00171 -0.01210 3.12534 D1 1.12379 0.00004 0.00345 0.00812 0.01158 1.13537 D2 -3.05658 0.00028 0.00371 0.01132 0.01501 -3.04157 D3 -0.97121 -0.00040 0.00084 0.00297 0.00382 -0.96739 D4 -1.10087 -0.00007 0.00082 0.00011 0.00095 -1.09992 D5 1.00195 0.00017 0.00109 0.00331 0.00438 1.00632 D6 3.08732 -0.00050 -0.00179 -0.00504 -0.00681 3.08051 D7 -3.09694 0.00026 0.00300 0.01038 0.01339 -3.08356 D8 -0.99412 0.00050 0.00327 0.01357 0.01681 -0.97732 D9 1.09125 -0.00018 0.00040 0.00522 0.00562 1.09687 D10 0.98702 0.00026 0.00135 -0.00125 0.00006 0.98708 D11 3.07080 -0.00012 -0.00289 -0.00304 -0.00591 3.06488 D12 -1.11267 0.00007 -0.00077 -0.00212 -0.00291 -1.11558 D13 -3.07120 0.00012 0.00281 0.00332 0.00611 -3.06510 D14 -0.98743 -0.00026 -0.00143 0.00153 0.00014 -0.98729 D15 1.11228 -0.00007 0.00069 0.00244 0.00314 1.11543 D16 -1.04233 0.00020 0.00211 0.00117 0.00325 -1.03908 D17 1.04144 -0.00019 -0.00213 -0.00062 -0.00272 1.03872 D18 3.14116 0.00001 -0.00001 0.00030 0.00028 3.14144 D19 -3.08738 0.00051 0.00183 0.00578 0.00758 -3.07980 D20 -1.00183 -0.00017 -0.00101 -0.00254 -0.00353 -1.00536 D21 1.10093 0.00007 -0.00076 0.00055 -0.00023 1.10070 D22 0.97102 0.00040 -0.00077 -0.00218 -0.00296 0.96806 D23 3.05657 -0.00027 -0.00360 -0.01050 -0.01407 3.04249 D24 -1.12386 -0.00003 -0.00335 -0.00741 -0.01077 -1.13463 D25 -1.09113 0.00018 -0.00037 -0.00460 -0.00497 -1.09611 D26 0.99441 -0.00050 -0.00321 -0.01291 -0.01608 0.97833 D27 3.09717 -0.00026 -0.00296 -0.00982 -0.01278 3.08439 D28 3.12589 -0.00036 -0.00533 -0.00730 -0.01264 3.11326 D29 -1.06384 -0.00012 0.00257 -0.00155 0.00105 -1.06279 D30 1.02908 -0.00016 -0.00128 -0.00337 -0.00464 1.02444 D31 -1.05369 -0.00015 -0.00449 -0.00377 -0.00828 -1.06196 D32 1.03976 0.00009 0.00341 0.00198 0.00541 1.04517 D33 3.13269 0.00005 -0.00045 0.00017 -0.00028 3.13240 D34 1.04948 0.00007 -0.00356 -0.00003 -0.00362 1.04586 D35 -3.14026 0.00031 0.00434 0.00572 0.01007 -3.13019 D36 -1.04733 0.00028 0.00048 0.00391 0.00438 -1.04296 Item Value Threshold Converged? Maximum Force 0.013203 0.000015 NO RMS Force 0.001824 0.000010 NO Maximum Displacement 0.104405 0.000060 NO RMS Displacement 0.026255 0.000040 NO Predicted change in Energy=-6.672792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.938712 -0.182873 0.000353 2 6 0 0.792473 -0.982741 -1.205554 3 1 0 1.574794 -1.759909 -1.307489 4 1 0 -0.181013 -1.481270 -1.204304 5 1 0 0.843611 -0.340624 -2.090195 6 6 0 2.154720 0.610268 -0.001561 7 1 0 2.183880 1.252179 -0.887888 8 1 0 2.186242 1.252930 0.884146 9 1 0 3.076718 -0.004044 -0.002541 10 6 0 0.795862 -0.981910 1.207191 11 1 0 0.848748 -0.339170 2.091303 12 1 0 -0.177241 -1.481220 1.208546 13 1 0 1.578929 -1.758496 1.307853 14 6 0 -1.192034 1.487128 0.002911 15 1 0 -0.756100 1.809674 0.937594 16 1 0 -0.750289 1.822651 -0.924553 17 6 0 -2.327661 0.683741 -0.007534 18 7 0 -3.266570 -0.018165 -0.008274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454437 0.000000 3 H 2.145249 1.107433 0.000000 4 H 2.095428 1.093713 1.780771 0.000000 5 H 2.098648 1.094313 1.778097 1.770800 0.000000 6 C 1.451809 2.417228 2.767580 3.358090 2.643027 7 H 2.097330 2.651753 3.101568 3.628303 2.403931 8 H 2.097368 3.362687 3.775491 4.176287 3.631636 9 H 2.145473 2.760953 2.653625 3.773492 3.075443 10 C 1.454415 2.412747 2.745111 2.649331 3.359506 11 H 2.098712 3.359556 3.754654 3.636733 4.181502 12 H 2.095420 2.648907 3.078592 2.412853 3.636592 13 H 2.145232 2.745455 2.615346 3.079802 3.754702 14 C 2.707211 3.391004 4.462705 3.360196 3.444652 15 H 2.778678 3.845613 4.818235 3.968471 4.043559 16 H 2.780343 3.213923 4.288052 3.364258 2.928993 17 C 3.379390 3.734655 4.784397 3.275305 3.929856 18 N 4.208515 4.340474 5.306640 3.618262 4.618654 6 7 8 9 10 6 C 0.000000 7 H 1.094750 0.000000 8 H 1.094754 1.772037 0.000000 9 H 1.107908 1.777384 1.777399 0.000000 10 C 2.417148 3.362603 2.651796 2.760792 0.000000 11 H 2.643307 3.631880 2.404350 3.075767 1.094334 12 H 3.358083 4.176291 3.628617 3.773199 1.093729 13 H 2.767155 3.775104 3.101136 2.653038 1.107435 14 C 3.459721 3.499361 3.499168 4.521711 3.390895 15 H 3.285340 3.505235 2.995029 4.343261 3.205341 16 H 3.280376 2.989337 3.495596 4.339689 3.847139 17 C 4.482987 4.631647 4.636204 5.447970 3.742505 18 N 5.457596 5.665236 5.669678 6.343306 4.348507 11 12 13 14 15 11 H 0.000000 12 H 1.770930 0.000000 13 H 1.778045 1.780695 0.000000 14 C 3.444059 3.360722 4.462644 0.000000 15 H 2.919608 3.352384 4.280338 1.080605 0.000000 16 H 4.040517 3.974175 4.820115 1.080696 1.862202 17 C 3.942212 3.284846 4.791264 1.391110 2.151929 18 N 4.631103 3.628379 5.314113 2.563148 3.246247 16 17 18 16 H 0.000000 17 C 2.150847 0.000000 18 N 3.249591 1.172272 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.045300 -0.040693 -0.000053 2 6 0 1.042879 -0.859058 -1.202409 3 1 0 1.951822 -1.483606 -1.303247 4 1 0 0.174705 -1.524226 -1.196720 5 1 0 0.976342 -0.222045 -2.089713 6 6 0 2.099168 0.957830 -0.008187 7 1 0 2.011044 1.590687 -0.897120 8 1 0 2.016386 1.599558 0.874887 9 1 0 3.116463 0.519002 -0.009068 10 6 0 1.050359 -0.847136 1.210297 11 1 0 0.988578 -0.201504 2.091720 12 1 0 0.182702 -1.513004 1.216093 13 1 0 1.960292 -1.470098 1.312051 14 6 0 -1.350616 1.219694 0.001287 15 1 0 -0.978002 1.619316 0.933579 16 1 0 -0.977930 1.625026 -0.928614 17 6 0 -2.323590 0.225466 -0.003102 18 7 0 -3.121244 -0.633575 0.001315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0154922 1.2655248 1.2081682 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 289.5443426700 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= 160 RedAO= T EigKep= 1.41D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002568 0.000286 -0.003777 Ang= -0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7643 S= 0.5071 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.586390447 A.U. after 17 cycles NFock= 17 Conv=0.35D-09 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7646, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000687460 -0.001558569 -0.000004890 2 6 0.000488962 -0.002195789 -0.001768107 3 1 -0.000312905 0.000800767 0.000545362 4 1 -0.000233017 0.000307221 0.000380810 5 1 -0.000016674 0.000516668 0.000214045 6 6 0.003753828 0.000347696 -0.000010631 7 1 -0.000506883 -0.000122183 -0.000140137 8 1 -0.000508138 -0.000125245 0.000143426 9 1 -0.000944601 0.000108234 0.000002724 10 6 0.000493539 -0.002212235 0.001767704 11 1 -0.000022781 0.000515761 -0.000218112 12 1 -0.000229208 0.000318174 -0.000374749 13 1 -0.000312634 0.000798096 -0.000545977 14 6 -0.004754982 -0.001023202 -0.000558006 15 1 -0.001162820 0.000783451 0.000578047 16 1 -0.001021930 0.000873056 -0.000461900 17 6 0.011677013 0.006464981 0.000767470 18 7 -0.007074227 -0.004596881 -0.000317080 ------------------------------------------------------------------- Cartesian Forces: Max 0.011677013 RMS 0.002421508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008418725 RMS 0.001274713 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -9.71D-04 DEPred=-6.67D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 3.4593D+00 4.6612D-01 Trust test= 1.45D+00 RLast= 1.55D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00230 0.00230 0.01708 Eigenvalues --- 0.03669 0.04927 0.05051 0.05171 0.05235 Eigenvalues --- 0.05261 0.05297 0.05604 0.05605 0.05726 Eigenvalues --- 0.07346 0.07522 0.09069 0.11025 0.14123 Eigenvalues --- 0.14556 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16210 0.17003 Eigenvalues --- 0.17796 0.25929 0.30961 0.31702 0.32183 Eigenvalues --- 0.34408 0.34684 0.34760 0.34769 0.34773 Eigenvalues --- 0.34807 0.34843 0.34851 0.34884 0.35076 Eigenvalues --- 0.35914 0.53504 1.37420 RFO step: Lambda=-4.50241294D-04 EMin= 2.24746615D-03 Quartic linear search produced a step of 1.05030. Iteration 1 RMS(Cart)= 0.04046497 RMS(Int)= 0.00125871 Iteration 2 RMS(Cart)= 0.00229301 RMS(Int)= 0.00007672 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00007672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74849 0.00084 0.00191 -0.00258 -0.00068 2.74781 R2 2.74352 0.00162 -0.00106 0.00150 0.00045 2.74397 R3 2.74845 0.00085 0.00185 -0.00251 -0.00066 2.74778 R4 5.11589 0.00338 0.14649 0.06455 0.21104 5.32693 R5 2.09274 -0.00083 -0.00319 -0.00031 -0.00350 2.08925 R6 2.06682 0.00007 0.00185 -0.00052 0.00134 2.06815 R7 2.06795 0.00013 0.00011 0.00041 0.00052 2.06847 R8 2.06878 0.00003 0.00105 -0.00057 0.00048 2.06926 R9 2.06879 0.00003 0.00107 -0.00058 0.00048 2.06927 R10 2.09364 -0.00085 -0.00239 -0.00011 -0.00250 2.09114 R11 2.06799 0.00013 0.00011 0.00039 0.00050 2.06849 R12 2.06685 0.00006 0.00198 -0.00062 0.00136 2.06821 R13 2.09275 -0.00083 -0.00319 -0.00029 -0.00348 2.08927 R14 2.04205 0.00026 0.00273 -0.00071 0.00203 2.04407 R15 2.04222 0.00025 0.00263 -0.00073 0.00190 2.04412 R16 2.62882 -0.00484 -0.01947 -0.00117 -0.02064 2.60817 R17 2.21527 0.00842 -0.00616 0.00948 0.00332 2.21859 A1 1.96445 -0.00013 0.00607 -0.00259 0.00351 1.96796 A2 1.95624 0.00011 -0.00289 0.00023 -0.00280 1.95345 A3 1.83475 -0.00016 -0.00681 -0.00160 -0.00849 1.82626 A4 1.96438 -0.00013 0.00624 -0.00261 0.00366 1.96803 A5 1.89888 0.00049 0.00236 0.00877 0.01118 1.91006 A6 1.83466 -0.00015 -0.00660 -0.00158 -0.00826 1.82640 A7 1.97276 -0.00057 0.00793 -0.00564 0.00229 1.97506 A8 1.91689 -0.00048 -0.00947 0.00266 -0.00684 1.91004 A9 1.92076 -0.00055 -0.00045 -0.00343 -0.00393 1.91684 A10 1.88494 0.00064 0.00386 0.00136 0.00525 1.89019 A11 1.88007 0.00060 0.00249 0.00153 0.00400 1.88407 A12 1.88597 0.00045 -0.00452 0.00399 -0.00060 1.88537 A13 1.92166 -0.00056 -0.00510 -0.00073 -0.00585 1.91581 A14 1.92171 -0.00057 -0.00501 -0.00088 -0.00592 1.91579 A15 1.97590 -0.00035 0.00688 -0.00162 0.00528 1.98118 A16 1.88603 0.00049 0.00007 0.00112 0.00113 1.88716 A17 1.87784 0.00053 0.00162 0.00117 0.00281 1.88065 A18 1.87785 0.00053 0.00160 0.00114 0.00275 1.88061 A19 1.92086 -0.00056 -0.00038 -0.00351 -0.00394 1.91692 A20 1.91689 -0.00048 -0.00959 0.00272 -0.00689 1.90999 A21 1.97277 -0.00057 0.00788 -0.00558 0.00230 1.97506 A22 1.88612 0.00045 -0.00443 0.00384 -0.00067 1.88545 A23 1.87996 0.00060 0.00252 0.00156 0.00406 1.88402 A24 1.88480 0.00064 0.00386 0.00144 0.00532 1.89012 A25 1.43784 0.00264 0.01306 0.00703 0.02020 1.45803 A26 1.43941 0.00257 0.01296 0.00700 0.02007 1.45948 A27 1.86111 -0.00176 -0.01971 -0.01488 -0.03458 1.82653 A28 2.07687 0.00078 0.01993 -0.00503 0.01452 2.09139 A29 2.10389 -0.00054 -0.01116 0.00086 -0.01014 2.09375 A30 2.10197 -0.00034 -0.00881 0.00415 -0.00448 2.09749 A31 3.11975 0.00089 -0.00157 -0.01093 -0.01250 3.10725 A32 3.12534 0.00108 -0.01271 0.02518 0.01248 3.13782 D1 1.13537 -0.00024 0.01217 -0.00108 0.01110 1.14647 D2 -3.04157 -0.00015 0.01576 -0.00124 0.01450 -3.02708 D3 -0.96739 -0.00023 0.00401 0.00320 0.00723 -0.96016 D4 -1.09992 -0.00004 0.00100 0.00448 0.00550 -1.09442 D5 1.00632 0.00005 0.00460 0.00432 0.00889 1.01522 D6 3.08051 -0.00003 -0.00715 0.00875 0.00163 3.08214 D7 -3.08356 0.00018 0.01406 0.00713 0.02119 -3.06237 D8 -0.97732 0.00027 0.01765 0.00697 0.02458 -0.95273 D9 1.09687 0.00019 0.00591 0.01141 0.01732 1.11418 D10 0.98708 0.00008 0.00006 0.00206 0.00210 0.98919 D11 3.06488 -0.00001 -0.00621 0.00244 -0.00374 3.06114 D12 -1.11558 0.00004 -0.00305 0.00218 -0.00088 -1.11646 D13 -3.06510 0.00001 0.00642 -0.00203 0.00436 -3.06073 D14 -0.98729 -0.00008 0.00014 -0.00165 -0.00148 -0.98878 D15 1.11543 -0.00004 0.00330 -0.00191 0.00138 1.11681 D16 -1.03908 0.00005 0.00341 0.00002 0.00342 -1.03567 D17 1.03872 -0.00004 -0.00286 0.00040 -0.00243 1.03629 D18 3.14144 0.00000 0.00030 0.00014 0.00044 -3.14131 D19 -3.07980 0.00003 0.00796 -0.00907 -0.00113 -3.08093 D20 -1.00536 -0.00006 -0.00371 -0.00483 -0.00852 -1.01389 D21 1.10070 0.00004 -0.00024 -0.00482 -0.00508 1.09562 D22 0.96806 0.00023 -0.00311 -0.00352 -0.00665 0.96141 D23 3.04249 0.00015 -0.01478 0.00071 -0.01405 3.02845 D24 -1.13463 0.00024 -0.01131 0.00073 -0.01060 -1.14523 D25 -1.09611 -0.00019 -0.00522 -0.01173 -0.01696 -1.11306 D26 0.97833 -0.00027 -0.01689 -0.00750 -0.02435 0.95398 D27 3.08439 -0.00018 -0.01342 -0.00748 -0.02090 3.06349 D28 3.11326 0.00017 -0.01327 0.00242 -0.01099 3.10227 D29 -1.06279 -0.00024 0.00110 -0.00607 -0.00474 -1.06753 D30 1.02444 0.00006 -0.00488 -0.00012 -0.00497 1.01947 D31 -1.06196 0.00017 -0.00869 0.00301 -0.00585 -1.06782 D32 1.04517 -0.00024 0.00568 -0.00547 0.00040 1.04557 D33 3.13240 0.00006 -0.00030 0.00048 0.00017 3.13257 D34 1.04586 0.00018 -0.00380 0.00360 -0.00041 1.04545 D35 -3.13019 -0.00023 0.01058 -0.00488 0.00584 -3.12435 D36 -1.04296 0.00007 0.00460 0.00106 0.00561 -1.03735 Item Value Threshold Converged? Maximum Force 0.008419 0.000015 NO RMS Force 0.001275 0.000010 NO Maximum Displacement 0.162715 0.000060 NO RMS Displacement 0.042178 0.000040 NO Predicted change in Energy=-4.885515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.966838 -0.194160 0.000800 2 6 0 0.808316 -0.993802 -1.203271 3 1 0 1.574347 -1.784584 -1.304115 4 1 0 -0.177514 -1.469051 -1.197681 5 1 0 0.869190 -0.350556 -2.086816 6 6 0 2.188779 0.590240 -0.002733 7 1 0 2.214403 1.231879 -0.889682 8 1 0 2.218994 1.232695 0.883486 9 1 0 3.108447 -0.025177 -0.004808 10 6 0 0.814211 -0.992308 1.206607 11 1 0 0.878165 -0.347863 2.089072 12 1 0 -0.171148 -1.468636 1.205721 13 1 0 1.581459 -1.782200 1.305293 14 6 0 -1.258582 1.536049 0.004950 15 1 0 -0.842205 1.871044 0.945393 16 1 0 -0.835130 1.887162 -0.926440 17 6 0 -2.353795 0.696201 -0.003832 18 7 0 -3.260992 -0.048786 -0.021941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454079 0.000000 3 H 2.145069 1.105582 0.000000 4 H 2.090752 1.094419 1.783230 0.000000 5 H 2.095743 1.094587 1.779411 1.771209 0.000000 6 C 1.452045 2.419950 2.776853 3.356773 2.640040 7 H 2.093553 2.651241 3.111347 3.620933 2.397255 8 H 2.093548 3.361824 3.782214 4.168205 3.626479 9 H 2.148272 2.768601 2.671549 3.782229 3.074882 10 C 1.454064 2.409886 2.740297 2.644126 3.355816 11 H 2.095797 3.355837 3.750007 3.629637 4.175899 12 H 2.090726 2.643494 3.073411 2.403410 3.629491 13 H 2.145071 2.740843 2.609419 3.075212 3.750111 14 C 2.818890 3.483104 4.556945 3.412573 3.530182 15 H 2.903440 3.943136 4.925813 4.023781 4.130215 16 H 2.904955 3.328288 4.407941 3.430772 3.042789 17 C 3.437931 3.780702 4.824452 3.293902 3.977708 18 N 4.230390 4.341412 5.295042 3.592680 4.627438 6 7 8 9 10 6 C 0.000000 7 H 1.095004 0.000000 8 H 1.095009 1.773174 0.000000 9 H 1.106585 1.778344 1.778323 0.000000 10 C 2.419999 3.361840 2.651124 2.768824 0.000000 11 H 2.640719 3.626857 2.397795 3.076137 1.094598 12 H 3.356872 4.168255 3.621298 3.782155 1.094451 13 H 2.776372 3.781958 3.110299 2.671177 1.105594 14 C 3.574760 3.599237 3.599637 4.637722 3.483252 15 H 3.424363 3.622000 3.127660 4.483992 3.318242 16 H 3.417493 3.119358 3.609962 4.478642 3.944814 17 C 4.543810 4.684028 4.688876 5.509671 3.788468 18 N 5.487142 5.689730 5.700197 6.369506 4.359685 11 12 13 14 15 11 H 0.000000 12 H 1.771299 0.000000 13 H 1.779397 1.783219 0.000000 14 C 3.529643 3.413575 4.557138 0.000000 15 H 3.031703 3.416365 4.398848 1.081677 0.000000 16 H 4.126018 4.030925 4.927956 1.081702 1.871916 17 C 3.989471 3.303556 4.831408 1.380186 2.136865 18 N 4.656012 3.615282 5.311837 2.553835 3.236050 16 17 18 16 H 0.000000 17 C 2.139145 0.000000 18 N 3.232774 1.174028 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.073407 -0.035209 -0.000153 2 6 0 1.063976 -0.864091 -1.194812 3 1 0 1.964577 -1.498052 -1.291363 4 1 0 0.184986 -1.515917 -1.178906 5 1 0 1.000056 -0.230991 -2.085441 6 6 0 2.126240 0.964611 -0.018545 7 1 0 2.027988 1.589475 -0.912372 8 1 0 2.038135 1.611388 0.860637 9 1 0 3.145124 0.532863 -0.019017 10 6 0 1.077357 -0.833995 1.214848 11 1 0 1.022003 -0.178969 2.090075 12 1 0 0.199010 -1.486866 1.224288 13 1 0 1.979636 -1.464574 1.317797 14 6 0 -1.437373 1.246243 -0.002439 15 1 0 -1.088262 1.664188 0.932157 16 1 0 -1.090453 1.659969 -0.939753 17 6 0 -2.355360 0.215624 0.003548 18 7 0 -3.106528 -0.686629 -0.001804 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9587538 1.2413501 1.1804291 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 287.9264459706 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= 160 RedAO= T EigKep= 1.41D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003225 -0.000376 -0.005221 Ang= 0.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587044209 A.U. after 17 cycles NFock= 17 Conv=0.54D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000230351 -0.000267526 -0.000014019 2 6 -0.001180883 -0.000234529 -0.001422662 3 1 0.000335316 -0.000097041 0.000251438 4 1 0.000389242 -0.000182695 -0.000152405 5 1 0.000142983 0.000000125 0.000002997 6 6 0.001859184 0.000903217 0.000018987 7 1 0.000074702 -0.000068522 0.000114486 8 1 0.000074258 -0.000065766 -0.000117064 9 1 -0.000287065 -0.000458186 -0.000001089 10 6 -0.001164129 -0.000229492 0.001410333 11 1 0.000150270 0.000005452 0.000003594 12 1 0.000412306 -0.000184454 0.000148483 13 1 0.000321775 -0.000099076 -0.000250152 14 6 0.001041658 0.002901878 0.000713661 15 1 0.000235257 0.000959399 -0.000623665 16 1 -0.000021740 0.000745000 0.000554182 17 6 0.003255468 -0.000404630 -0.000958271 18 7 -0.005408252 -0.003223155 0.000321166 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408252 RMS 0.001187194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006218752 RMS 0.000973280 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -6.54D-04 DEPred=-4.89D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 3.4593D+00 6.8581D-01 Trust test= 1.34D+00 RLast= 2.29D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00230 0.00230 0.01099 Eigenvalues --- 0.03583 0.04974 0.05139 0.05217 0.05218 Eigenvalues --- 0.05257 0.05302 0.05664 0.05665 0.05843 Eigenvalues --- 0.07479 0.07675 0.09144 0.10512 0.14112 Eigenvalues --- 0.14609 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16204 0.17174 Eigenvalues --- 0.17888 0.26406 0.30961 0.31559 0.31891 Eigenvalues --- 0.34408 0.34760 0.34765 0.34769 0.34784 Eigenvalues --- 0.34817 0.34843 0.34851 0.34875 0.35272 Eigenvalues --- 0.35942 0.59909 1.40504 RFO step: Lambda=-2.95032078D-04 EMin= 2.25021974D-03 Quartic linear search produced a step of 0.37686. Iteration 1 RMS(Cart)= 0.03135932 RMS(Int)= 0.00023522 Iteration 2 RMS(Cart)= 0.00030885 RMS(Int)= 0.00006667 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74781 0.00141 -0.00026 0.00245 0.00220 2.75001 R2 2.74397 0.00162 0.00017 0.00176 0.00193 2.74590 R3 2.74778 0.00140 -0.00025 0.00240 0.00215 2.74994 R4 5.32693 0.00131 0.07953 0.06167 0.14120 5.46813 R5 2.08925 0.00028 -0.00132 0.00127 -0.00004 2.08920 R6 2.06815 -0.00027 0.00050 -0.00064 -0.00014 2.06802 R7 2.06847 0.00001 0.00020 -0.00025 -0.00005 2.06842 R8 2.06926 -0.00013 0.00018 -0.00040 -0.00022 2.06904 R9 2.06927 -0.00013 0.00018 -0.00040 -0.00022 2.06905 R10 2.09114 0.00002 -0.00094 0.00077 -0.00017 2.09097 R11 2.06849 0.00001 0.00019 -0.00021 -0.00002 2.06847 R12 2.06821 -0.00029 0.00051 -0.00065 -0.00013 2.06808 R13 2.08927 0.00027 -0.00131 0.00125 -0.00006 2.08921 R14 2.04407 -0.00015 0.00076 -0.00014 0.00062 2.04470 R15 2.04412 -0.00024 0.00072 -0.00047 0.00024 2.04436 R16 2.60817 0.00392 -0.00778 0.00431 -0.00347 2.60471 R17 2.21859 0.00622 0.00125 -0.00018 0.00107 2.21966 A1 1.96796 -0.00035 0.00132 -0.00310 -0.00177 1.96619 A2 1.95345 0.00045 -0.00105 -0.00022 -0.00132 1.95213 A3 1.82626 -0.00023 -0.00320 -0.00144 -0.00467 1.82159 A4 1.96803 -0.00037 0.00138 -0.00327 -0.00188 1.96615 A5 1.91006 0.00076 0.00421 0.01007 0.01430 1.92436 A6 1.82640 -0.00021 -0.00311 -0.00122 -0.00437 1.82203 A7 1.97506 -0.00063 0.00086 -0.00176 -0.00090 1.97416 A8 1.91004 0.00055 -0.00258 0.00222 -0.00036 1.90969 A9 1.91684 0.00002 -0.00148 0.00123 -0.00025 1.91658 A10 1.89019 -0.00005 0.00198 -0.00189 0.00010 1.89029 A11 1.88407 0.00016 0.00151 -0.00087 0.00064 1.88471 A12 1.88537 -0.00004 -0.00023 0.00111 0.00087 1.88624 A13 1.91581 0.00025 -0.00221 0.00157 -0.00065 1.91516 A14 1.91579 0.00025 -0.00223 0.00165 -0.00059 1.91521 A15 1.98118 -0.00088 0.00199 -0.00301 -0.00101 1.98016 A16 1.88716 -0.00008 0.00042 0.00040 0.00081 1.88797 A17 1.88065 0.00024 0.00106 -0.00029 0.00077 1.88141 A18 1.88061 0.00024 0.00104 -0.00024 0.00080 1.88140 A19 1.91692 0.00002 -0.00148 0.00127 -0.00022 1.91670 A20 1.90999 0.00056 -0.00260 0.00226 -0.00035 1.90964 A21 1.97506 -0.00062 0.00087 -0.00175 -0.00088 1.97418 A22 1.88545 -0.00004 -0.00025 0.00122 0.00096 1.88641 A23 1.88402 0.00015 0.00153 -0.00090 0.00063 1.88465 A24 1.89012 -0.00006 0.00201 -0.00205 -0.00004 1.89008 A25 1.45803 0.00096 0.00761 0.00885 0.01655 1.47458 A26 1.45948 0.00102 0.00756 0.00870 0.01636 1.47584 A27 1.82653 -0.00199 -0.01303 -0.01859 -0.03162 1.79491 A28 2.09139 -0.00044 0.00547 -0.00422 0.00090 2.09230 A29 2.09375 0.00038 -0.00382 0.00470 0.00105 2.09481 A30 2.09749 0.00005 -0.00169 -0.00049 -0.00202 2.09547 A31 3.10725 0.00228 -0.00471 0.02682 0.02211 3.12935 A32 3.13782 -0.00010 0.00470 -0.02413 -0.01943 3.11838 D1 1.14647 -0.00040 0.00418 -0.01033 -0.00614 1.14033 D2 -3.02708 -0.00048 0.00546 -0.01234 -0.00687 -3.03395 D3 -0.96016 -0.00019 0.00272 -0.00891 -0.00618 -0.96634 D4 -1.09442 0.00003 0.00207 -0.00302 -0.00095 -1.09537 D5 1.01522 -0.00006 0.00335 -0.00503 -0.00168 1.01354 D6 3.08214 0.00023 0.00061 -0.00160 -0.00099 3.08115 D7 -3.06237 0.00019 0.00799 -0.00071 0.00727 -3.05510 D8 -0.95273 0.00011 0.00926 -0.00272 0.00654 -0.94620 D9 1.11418 0.00040 0.00653 0.00071 0.00723 1.12141 D10 0.98919 -0.00010 0.00079 0.00163 0.00243 0.99162 D11 3.06114 0.00010 -0.00141 0.00407 0.00267 3.06382 D12 -1.11646 0.00000 -0.00033 0.00291 0.00259 -1.11387 D13 -3.06073 -0.00010 0.00164 -0.00414 -0.00251 -3.06324 D14 -0.98878 0.00010 -0.00056 -0.00170 -0.00226 -0.99104 D15 1.11681 0.00000 0.00052 -0.00286 -0.00235 1.11446 D16 -1.03567 -0.00010 0.00129 -0.00117 0.00011 -1.03555 D17 1.03629 0.00010 -0.00092 0.00127 0.00036 1.03665 D18 -3.14131 0.00000 0.00016 0.00011 0.00027 -3.14104 D19 -3.08093 -0.00023 -0.00043 0.00183 0.00140 -3.07953 D20 -1.01389 0.00007 -0.00321 0.00543 0.00223 -1.01166 D21 1.09562 -0.00002 -0.00191 0.00326 0.00135 1.09697 D22 0.96141 0.00019 -0.00251 0.00904 0.00653 0.96793 D23 3.02845 0.00048 -0.00529 0.01265 0.00735 3.03580 D24 -1.14523 0.00039 -0.00399 0.01047 0.00647 -1.13875 D25 -1.11306 -0.00040 -0.00639 -0.00062 -0.00701 -1.12007 D26 0.95398 -0.00011 -0.00918 0.00299 -0.00618 0.94780 D27 3.06349 -0.00020 -0.00788 0.00081 -0.00706 3.05643 D28 3.10227 0.00063 -0.00414 0.00312 -0.00118 3.10109 D29 -1.06753 -0.00021 -0.00179 -0.00471 -0.00630 -1.07384 D30 1.01947 0.00004 -0.00187 -0.00352 -0.00537 1.01410 D31 -1.06782 0.00048 -0.00221 0.00386 0.00148 -1.06634 D32 1.04557 -0.00036 0.00015 -0.00397 -0.00365 1.04191 D33 3.13257 -0.00010 0.00006 -0.00278 -0.00272 3.12985 D34 1.04545 0.00032 -0.00016 0.00451 0.00417 1.04962 D35 -3.12435 -0.00053 0.00220 -0.00331 -0.00096 -3.12531 D36 -1.03735 -0.00027 0.00211 -0.00212 -0.00002 -1.03737 Item Value Threshold Converged? Maximum Force 0.006219 0.000015 NO RMS Force 0.000973 0.000010 NO Maximum Displacement 0.120551 0.000060 NO RMS Displacement 0.031332 0.000040 NO Predicted change in Energy=-1.745579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.982072 -0.197710 0.000197 2 6 0 0.819555 -0.997516 -1.204637 3 1 0 1.581728 -1.792164 -1.304068 4 1 0 -0.168564 -1.467814 -1.198569 5 1 0 0.884253 -0.354689 -2.088181 6 6 0 2.213653 0.573399 -0.001808 7 1 0 2.246879 1.214558 -0.888707 8 1 0 2.249657 1.214823 0.884798 9 1 0 3.125613 -0.053229 -0.003137 10 6 0 0.822963 -0.996556 1.206078 11 1 0 0.888493 -0.352880 2.088975 12 1 0 -0.164472 -1.468387 1.202209 13 1 0 1.586371 -1.790108 1.304811 14 6 0 -1.307696 1.571454 0.002001 15 1 0 -0.905998 1.920390 0.944138 16 1 0 -0.895454 1.938180 -0.928550 17 6 0 -2.371718 0.695374 -0.011917 18 7 0 -3.263554 -0.068977 -0.003629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455241 0.000000 3 H 2.145455 1.105558 0.000000 4 H 2.091452 1.094348 1.783215 0.000000 5 H 2.096553 1.094561 1.779786 1.771689 0.000000 6 C 1.453067 2.420347 2.773283 3.357640 2.642272 7 H 2.093893 2.651478 3.107302 3.622913 2.399588 8 H 2.093929 3.362347 3.778787 4.169503 3.628539 9 H 2.148407 2.766439 2.664564 3.779115 3.076033 10 C 1.455204 2.410718 2.740356 2.643395 3.356768 11 H 2.096623 3.356812 3.750314 3.628828 4.177158 12 H 2.091415 2.642524 3.071721 2.400781 3.628610 13 H 2.145443 2.741083 2.608884 3.074179 3.750438 14 C 2.893610 3.546939 4.622608 3.460656 3.589363 15 H 2.990348 4.013595 5.002626 4.076142 4.192367 16 H 2.991606 3.411128 4.493652 3.493148 3.125596 17 C 3.470685 3.804297 4.846363 3.307781 4.001856 18 N 4.247579 4.356189 5.304458 3.600499 4.650945 6 7 8 9 10 6 C 0.000000 7 H 1.094888 0.000000 8 H 1.094893 1.773507 0.000000 9 H 1.106496 1.778676 1.778674 0.000000 10 C 2.420282 3.362244 2.651202 2.766634 0.000000 11 H 2.642994 3.628865 2.400105 3.077569 1.094587 12 H 3.357682 4.169501 3.623311 3.778914 1.094380 13 H 2.772526 3.778334 3.105796 2.663971 1.105560 14 C 3.660059 3.681812 3.682564 4.721636 3.547420 15 H 3.527240 3.714587 3.234115 4.587634 3.400955 16 H 3.519664 3.224822 3.701784 4.581603 4.015256 17 C 4.587005 4.729667 4.736141 5.548075 3.814725 18 N 5.514749 5.726753 5.730004 6.389187 4.361585 11 12 13 14 15 11 H 0.000000 12 H 1.771848 0.000000 13 H 1.779768 1.783111 0.000000 14 C 3.589118 3.462383 4.623098 0.000000 15 H 3.114258 3.478545 4.484393 1.082008 0.000000 16 H 4.187706 4.084014 5.004747 1.081830 1.872803 17 C 4.017656 3.320828 4.855704 1.378352 2.136128 18 N 4.658228 3.607867 5.309998 2.552729 3.227060 16 17 18 16 H 0.000000 17 C 2.136385 0.000000 18 N 3.239144 1.174594 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.089485 -0.028853 0.000038 2 6 0 1.082312 -0.846655 -1.203655 3 1 0 1.983068 -1.479851 -1.303455 4 1 0 0.203223 -1.498370 -1.195465 5 1 0 1.020824 -0.204623 -2.088006 6 6 0 2.149578 0.964920 -0.004814 7 1 0 2.057524 1.599252 -0.892468 8 1 0 2.062654 1.602507 0.881029 9 1 0 3.165110 0.525574 -0.006941 10 6 0 1.088810 -0.841713 1.207049 11 1 0 1.030422 -0.196237 2.089133 12 1 0 0.210674 -1.494814 1.205302 13 1 0 1.990842 -1.473320 1.305409 14 6 0 -1.498032 1.266417 0.003627 15 1 0 -1.169717 1.687464 0.944728 16 1 0 -1.165390 1.704353 -0.927993 17 6 0 -2.373514 0.201871 -0.007601 18 7 0 -3.101509 -0.719857 0.002974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9227542 1.2229993 1.1608220 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 286.7044190620 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= 160 RedAO= T EigKep= 1.41D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004501 0.000456 -0.003249 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587294525 A.U. after 16 cycles NFock= 16 Conv=0.88D-09 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7657 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7657, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000734026 0.000134581 -0.000007568 2 6 -0.000987089 0.000216134 -0.000632235 3 1 0.000350364 -0.000212889 0.000125287 4 1 0.000345750 -0.000195627 -0.000218103 5 1 0.000145396 -0.000024630 -0.000020162 6 6 0.001139815 0.000437590 -0.000002725 7 1 0.000137626 -0.000002893 0.000111291 8 1 0.000131661 -0.000005312 -0.000113744 9 1 -0.000107207 -0.000429712 0.000002710 10 6 -0.001008078 0.000185206 0.000640452 11 1 0.000142062 -0.000028807 0.000012115 12 1 0.000358066 -0.000167561 0.000229666 13 1 0.000356016 -0.000215131 -0.000129683 14 6 0.002249577 0.003339429 -0.000725446 15 1 0.000326039 0.000522446 -0.000640939 16 1 0.000504090 0.000659822 0.000632743 17 6 0.000772797 -0.001126807 0.001448176 18 7 -0.004122859 -0.003085839 -0.000711834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004122859 RMS 0.001014962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005254583 RMS 0.000913146 Search for a local minimum. Step number 10 out of a maximum of 95 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 7 8 9 10 DE= -2.50D-04 DEPred=-1.75D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 3.4593D+00 4.5841D-01 Trust test= 1.43D+00 RLast= 1.53D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00230 0.00230 0.00568 Eigenvalues --- 0.03487 0.04881 0.05226 0.05227 0.05265 Eigenvalues --- 0.05309 0.05667 0.05668 0.05865 0.06870 Eigenvalues --- 0.07407 0.07930 0.09254 0.10332 0.14039 Eigenvalues --- 0.14685 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16021 0.16214 0.17044 Eigenvalues --- 0.17927 0.26607 0.30961 0.31630 0.31926 Eigenvalues --- 0.34418 0.34760 0.34769 0.34769 0.34789 Eigenvalues --- 0.34828 0.34843 0.34851 0.34863 0.35286 Eigenvalues --- 0.35935 0.64937 1.32384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.67767838D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51837 -0.51837 Iteration 1 RMS(Cart)= 0.04186164 RMS(Int)= 0.00049981 Iteration 2 RMS(Cart)= 0.00069117 RMS(Int)= 0.00009235 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75001 0.00075 0.00114 0.00171 0.00285 2.75286 R2 2.74590 0.00110 0.00100 0.00249 0.00349 2.74939 R3 2.74994 0.00076 0.00112 0.00176 0.00287 2.75281 R4 5.46813 0.00040 0.07319 0.10153 0.17473 5.64286 R5 2.08920 0.00038 -0.00002 0.00063 0.00061 2.08981 R6 2.06802 -0.00023 -0.00007 -0.00032 -0.00039 2.06763 R7 2.06842 0.00001 -0.00003 -0.00003 -0.00006 2.06836 R8 2.06904 -0.00009 -0.00011 -0.00012 -0.00023 2.06881 R9 2.06905 -0.00009 -0.00011 -0.00013 -0.00024 2.06881 R10 2.09097 0.00016 -0.00009 0.00017 0.00008 2.09106 R11 2.06847 0.00000 -0.00001 -0.00007 -0.00008 2.06839 R12 2.06808 -0.00025 -0.00007 -0.00034 -0.00041 2.06767 R13 2.08921 0.00039 -0.00003 0.00066 0.00062 2.08983 R14 2.04470 -0.00027 0.00032 -0.00006 0.00026 2.04496 R15 2.04436 -0.00013 0.00013 0.00044 0.00057 2.04493 R16 2.60471 0.00525 -0.00180 0.00339 0.00160 2.60630 R17 2.21966 0.00513 0.00056 0.00172 0.00228 2.22194 A1 1.96619 -0.00037 -0.00092 -0.00403 -0.00498 1.96122 A2 1.95213 0.00044 -0.00068 -0.00128 -0.00203 1.95010 A3 1.82159 -0.00021 -0.00242 -0.00300 -0.00544 1.81615 A4 1.96615 -0.00036 -0.00098 -0.00393 -0.00494 1.96121 A5 1.92436 0.00076 0.00741 0.01607 0.02351 1.94787 A6 1.82203 -0.00021 -0.00226 -0.00288 -0.00517 1.81686 A7 1.97416 -0.00044 -0.00047 -0.00118 -0.00164 1.97252 A8 1.90969 0.00059 -0.00019 0.00115 0.00096 1.91065 A9 1.91658 0.00001 -0.00013 -0.00056 -0.00069 1.91589 A10 1.89029 -0.00014 0.00005 -0.00026 -0.00021 1.89007 A11 1.88471 0.00007 0.00033 -0.00003 0.00030 1.88501 A12 1.88624 -0.00010 0.00045 0.00097 0.00142 1.88766 A13 1.91516 0.00031 -0.00033 0.00038 0.00004 1.91520 A14 1.91521 0.00030 -0.00031 0.00029 -0.00002 1.91519 A15 1.98016 -0.00072 -0.00053 -0.00263 -0.00315 1.97701 A16 1.88797 -0.00016 0.00042 0.00059 0.00101 1.88898 A17 1.88141 0.00014 0.00040 0.00077 0.00117 1.88258 A18 1.88140 0.00014 0.00041 0.00074 0.00116 1.88256 A19 1.91670 0.00001 -0.00012 -0.00059 -0.00071 1.91599 A20 1.90964 0.00059 -0.00018 0.00113 0.00095 1.91059 A21 1.97418 -0.00044 -0.00046 -0.00119 -0.00165 1.97254 A22 1.88641 -0.00010 0.00050 0.00086 0.00136 1.88777 A23 1.88465 0.00007 0.00033 0.00001 0.00033 1.88498 A24 1.89008 -0.00013 -0.00002 -0.00013 -0.00015 1.88993 A25 1.47458 0.00022 0.00858 0.01154 0.02022 1.49480 A26 1.47584 0.00017 0.00848 0.01137 0.01995 1.49579 A27 1.79491 -0.00215 -0.01639 -0.02975 -0.04614 1.74878 A28 2.09230 -0.00060 0.00047 -0.00259 -0.00261 2.08969 A29 2.09481 0.00023 0.00055 -0.00075 0.00003 2.09484 A30 2.09547 0.00043 -0.00104 0.00357 0.00276 2.09823 A31 3.12935 0.00011 0.01146 -0.01559 -0.00414 3.12522 A32 3.11838 0.00182 -0.01007 0.03782 0.02775 3.14613 D1 1.14033 -0.00040 -0.00318 -0.01000 -0.01318 1.12715 D2 -3.03395 -0.00045 -0.00356 -0.01031 -0.01386 -3.04781 D3 -0.96634 -0.00020 -0.00320 -0.00877 -0.01196 -0.97830 D4 -1.09537 0.00003 -0.00049 -0.00016 -0.00065 -1.09602 D5 1.01354 -0.00002 -0.00087 -0.00047 -0.00134 1.01220 D6 3.08115 0.00023 -0.00051 0.00107 0.00056 3.08171 D7 -3.05510 0.00019 0.00377 0.00538 0.00914 -3.04596 D8 -0.94620 0.00014 0.00339 0.00507 0.00845 -0.93775 D9 1.12141 0.00039 0.00375 0.00661 0.01035 1.13177 D10 0.99162 -0.00008 0.00126 0.00327 0.00453 0.99615 D11 3.06382 0.00009 0.00139 0.00440 0.00578 3.06960 D12 -1.11387 0.00000 0.00134 0.00379 0.00513 -1.10874 D13 -3.06324 -0.00009 -0.00130 -0.00526 -0.00655 -3.06980 D14 -0.99104 0.00008 -0.00117 -0.00413 -0.00530 -0.99634 D15 1.11446 -0.00001 -0.00122 -0.00474 -0.00596 1.10850 D16 -1.03555 -0.00009 0.00006 -0.00088 -0.00082 -1.03638 D17 1.03665 0.00009 0.00019 0.00024 0.00043 1.03708 D18 -3.14104 0.00000 0.00014 -0.00037 -0.00023 -3.14126 D19 -3.07953 -0.00023 0.00073 -0.00265 -0.00192 -3.08145 D20 -1.01166 0.00001 0.00115 -0.00127 -0.00012 -1.01178 D21 1.09697 -0.00003 0.00070 -0.00143 -0.00074 1.09623 D22 0.96793 0.00020 0.00338 0.00725 0.01062 0.97856 D23 3.03580 0.00044 0.00381 0.00862 0.01243 3.04823 D24 -1.13875 0.00040 0.00336 0.00846 0.01181 -1.12694 D25 -1.12007 -0.00039 -0.00363 -0.00826 -0.01188 -1.13195 D26 0.94780 -0.00015 -0.00320 -0.00689 -0.01008 0.93771 D27 3.05643 -0.00019 -0.00366 -0.00705 -0.01070 3.04573 D28 3.10109 0.00047 -0.00061 0.00068 -0.00016 3.10093 D29 -1.07384 -0.00021 -0.00327 -0.00582 -0.00884 -1.08268 D30 1.01410 0.00023 -0.00278 -0.00039 -0.00317 1.01093 D31 -1.06634 0.00031 0.00077 0.00254 0.00306 -1.06328 D32 1.04191 -0.00037 -0.00189 -0.00396 -0.00562 1.03630 D33 3.12985 0.00007 -0.00141 0.00146 0.00006 3.12991 D34 1.04962 0.00015 0.00216 0.00460 0.00652 1.05614 D35 -3.12531 -0.00053 -0.00050 -0.00190 -0.00216 -3.12747 D36 -1.03737 -0.00009 -0.00001 0.00353 0.00351 -1.03386 Item Value Threshold Converged? Maximum Force 0.005255 0.000015 NO RMS Force 0.000913 0.000010 NO Maximum Displacement 0.151582 0.000060 NO RMS Displacement 0.041823 0.000040 NO Predicted change in Energy=-1.667019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.997806 -0.198159 0.001131 2 6 0 0.826923 -0.999172 -1.203567 3 1 0 1.584473 -1.798770 -1.302235 4 1 0 -0.163668 -1.463723 -1.195212 5 1 0 0.895240 -0.357497 -2.087640 6 6 0 2.246035 0.549288 -0.003354 7 1 0 2.290903 1.188528 -0.890975 8 1 0 2.296431 1.189912 0.882973 9 1 0 3.143367 -0.098184 -0.005631 10 6 0 0.834587 -0.997473 1.207988 11 1 0 0.908238 -0.354601 2.090781 12 1 0 -0.155904 -1.462355 1.206319 13 1 0 1.592879 -1.796813 1.303087 14 6 0 -1.371776 1.618892 0.006145 15 1 0 -0.984693 1.986070 0.947628 16 1 0 -0.975668 2.004754 -0.924023 17 6 0 -2.391520 0.690364 -0.005707 18 7 0 -3.249871 -0.112914 -0.027703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456751 0.000000 3 H 2.145902 1.105882 0.000000 4 H 2.093302 1.094143 1.783174 0.000000 5 H 2.097349 1.094531 1.780216 1.772413 0.000000 6 C 1.454913 2.419116 2.763718 3.358484 2.644080 7 H 2.095436 2.650846 3.097116 3.626558 2.402099 8 H 2.095426 3.362320 3.770178 4.172856 3.630751 9 H 2.147899 2.759121 2.646380 3.770449 3.075074 10 C 1.456725 2.411568 2.739640 2.643724 3.357739 11 H 2.097411 3.357799 3.749063 3.629998 4.178442 12 H 2.093255 2.643489 3.071633 2.401544 3.629845 13 H 2.145902 2.739751 2.605336 3.072117 3.749048 14 C 2.986072 3.626561 4.704433 3.522116 3.664616 15 H 3.097905 4.101373 5.097794 4.143298 4.270749 16 H 3.098925 3.514406 4.600453 3.572565 3.230253 17 C 3.503862 3.827241 4.866754 3.319388 4.029298 18 N 4.248631 4.334554 5.276119 3.565447 4.635203 6 7 8 9 10 6 C 0.000000 7 H 1.094766 0.000000 8 H 1.094767 1.773957 0.000000 9 H 1.106540 1.779370 1.779356 0.000000 10 C 2.419092 3.362307 2.650901 2.758996 0.000000 11 H 2.644261 3.630961 2.402374 3.075141 1.094546 12 H 3.358471 4.172851 3.626709 3.770275 1.094161 13 H 2.763620 3.770068 3.097097 2.646148 1.105891 14 C 3.772626 3.795426 3.795866 4.830633 3.627373 15 H 3.661463 3.840060 3.376955 4.721620 3.504154 16 H 3.653134 3.367166 3.825681 4.715108 4.103153 17 C 4.639701 4.791341 4.797519 5.590776 3.837918 18 N 5.535711 5.756663 5.769589 6.393294 4.358001 11 12 13 14 15 11 H 0.000000 12 H 1.772509 0.000000 13 H 1.780216 1.783106 0.000000 14 C 3.665904 3.523187 4.705134 0.000000 15 H 3.220051 3.556043 4.591343 1.082147 0.000000 16 H 4.266697 4.151050 5.099938 1.082129 1.871765 17 C 4.046679 3.331844 4.875902 1.379196 2.137022 18 N 4.672928 3.593944 5.297051 2.554905 3.238524 16 17 18 16 H 0.000000 17 C 2.139056 0.000000 18 N 3.234178 1.175801 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.104196 -0.018503 -0.000250 2 6 0 1.089221 -0.854466 -1.193173 3 1 0 1.988711 -1.491018 -1.286419 4 1 0 0.209255 -1.504362 -1.172095 5 1 0 1.026603 -0.224465 -2.086019 6 6 0 2.181207 0.959406 -0.022892 7 1 0 2.096061 1.582365 -0.919098 8 1 0 2.108287 1.609944 0.854603 9 1 0 3.188247 0.500821 -0.022688 10 6 0 1.106024 -0.817122 1.218048 11 1 0 1.055449 -0.159863 2.091824 12 1 0 0.226181 -1.467464 1.229106 13 1 0 2.006962 -1.450531 1.318539 14 6 0 -1.576174 1.297640 -0.003193 15 1 0 -1.265026 1.746995 0.930782 16 1 0 -1.267316 1.740564 -0.940971 17 6 0 -2.393642 0.186840 0.003958 18 7 0 -3.077515 -0.769608 -0.001757 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8731538 1.2058827 1.1412309 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 285.3428587238 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= 160 RedAO= T EigKep= 1.42D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005741 -0.000638 -0.003874 Ang= 0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587491607 A.U. after 17 cycles NFock= 17 Conv=0.23D-09 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7661 S= 0.5080 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7661, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000722886 0.000385271 -0.000002533 2 6 -0.000591543 0.000520353 0.000168716 3 1 0.000229426 -0.000212148 0.000016336 4 1 0.000192439 -0.000113357 -0.000218267 5 1 0.000094065 -0.000069785 -0.000058651 6 6 0.000200322 -0.000224424 0.000011417 7 1 0.000149455 0.000038085 0.000108552 8 1 0.000151732 0.000041313 -0.000108047 9 1 0.000068795 -0.000238465 -0.000003747 10 6 -0.000581774 0.000520948 -0.000178411 11 1 0.000098042 -0.000066135 0.000060324 12 1 0.000207082 -0.000125663 0.000212327 13 1 0.000225072 -0.000209037 -0.000008836 14 6 0.001887179 0.002713426 0.000780801 15 1 0.000526776 0.000353005 -0.000533735 16 1 0.000299194 0.000137135 0.000431756 17 6 -0.000684121 -0.001945280 -0.001093338 18 7 -0.001749255 -0.001505243 0.000415334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713426 RMS 0.000694897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004126028 RMS 0.000612980 Search for a local minimum. Step number 11 out of a maximum of 95 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 8 9 10 11 DE= -1.97D-04 DEPred=-1.67D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 3.4593D+00 5.7637D-01 Trust test= 1.18D+00 RLast= 1.92D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00230 0.00230 0.00230 0.00446 Eigenvalues --- 0.03426 0.04728 0.05241 0.05249 0.05278 Eigenvalues --- 0.05333 0.05665 0.05668 0.05894 0.07417 Eigenvalues --- 0.07555 0.08742 0.09347 0.10043 0.13826 Eigenvalues --- 0.14806 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16022 0.16234 0.16895 Eigenvalues --- 0.17930 0.26118 0.30961 0.31782 0.32668 Eigenvalues --- 0.34420 0.34760 0.34767 0.34769 0.34784 Eigenvalues --- 0.34828 0.34843 0.34851 0.34861 0.35223 Eigenvalues --- 0.35940 0.62113 1.24008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.95389214D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08748 0.27229 -0.35977 Iteration 1 RMS(Cart)= 0.01975274 RMS(Int)= 0.00016227 Iteration 2 RMS(Cart)= 0.00021040 RMS(Int)= 0.00007199 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75286 0.00002 0.00104 -0.00056 0.00048 2.75334 R2 2.74939 0.00029 0.00100 0.00068 0.00168 2.75107 R3 2.75281 0.00001 0.00103 -0.00055 0.00048 2.75329 R4 5.64286 -0.00037 0.06609 -0.00040 0.06569 5.70855 R5 2.08981 0.00031 0.00004 0.00072 0.00076 2.09057 R6 2.06763 -0.00013 -0.00008 -0.00028 -0.00036 2.06727 R7 2.06836 0.00001 -0.00002 0.00003 0.00001 2.06837 R8 2.06881 -0.00006 -0.00010 -0.00006 -0.00016 2.06865 R9 2.06881 -0.00006 -0.00010 -0.00005 -0.00015 2.06865 R10 2.09106 0.00020 -0.00005 0.00041 0.00036 2.09142 R11 2.06839 0.00002 -0.00001 0.00003 0.00001 2.06840 R12 2.06767 -0.00013 -0.00008 -0.00029 -0.00038 2.06729 R13 2.08983 0.00030 0.00003 0.00072 0.00075 2.09058 R14 2.04496 -0.00016 0.00025 -0.00036 -0.00011 2.04485 R15 2.04493 -0.00021 0.00014 -0.00032 -0.00018 2.04475 R16 2.60630 0.00413 -0.00111 0.00596 0.00485 2.61116 R17 2.22194 0.00230 0.00058 0.00089 0.00148 2.22342 A1 1.96122 -0.00026 -0.00107 -0.00291 -0.00401 1.95721 A2 1.95010 0.00033 -0.00065 -0.00061 -0.00132 1.94878 A3 1.81615 -0.00022 -0.00216 -0.00035 -0.00252 1.81363 A4 1.96121 -0.00028 -0.00111 -0.00293 -0.00407 1.95715 A5 1.94787 0.00065 0.00720 0.00771 0.01494 1.96281 A6 1.81686 -0.00020 -0.00202 -0.00021 -0.00225 1.81461 A7 1.97252 -0.00019 -0.00047 -0.00100 -0.00147 1.97105 A8 1.91065 0.00043 -0.00004 0.00172 0.00168 1.91233 A9 1.91589 0.00007 -0.00015 -0.00022 -0.00038 1.91551 A10 1.89007 -0.00014 0.00002 -0.00034 -0.00032 1.88975 A11 1.88501 -0.00003 0.00026 -0.00054 -0.00029 1.88472 A12 1.88766 -0.00014 0.00044 0.00041 0.00085 1.88851 A13 1.91520 0.00027 -0.00023 0.00091 0.00068 1.91588 A14 1.91519 0.00027 -0.00021 0.00094 0.00072 1.91591 A15 1.97701 -0.00033 -0.00064 -0.00151 -0.00216 1.97485 A16 1.88898 -0.00020 0.00038 -0.00031 0.00007 1.88905 A17 1.88258 -0.00001 0.00038 -0.00002 0.00036 1.88294 A18 1.88256 -0.00001 0.00039 0.00000 0.00039 1.88295 A19 1.91599 0.00007 -0.00014 -0.00025 -0.00039 1.91559 A20 1.91059 0.00043 -0.00004 0.00176 0.00172 1.91232 A21 1.97254 -0.00018 -0.00046 -0.00098 -0.00144 1.97109 A22 1.88777 -0.00013 0.00046 0.00044 0.00090 1.88867 A23 1.88498 -0.00004 0.00025 -0.00058 -0.00033 1.88464 A24 1.88993 -0.00016 -0.00003 -0.00036 -0.00038 1.88955 A25 1.49480 -0.00032 0.00772 -0.00010 0.00770 1.50250 A26 1.49579 -0.00027 0.00763 -0.00025 0.00745 1.50323 A27 1.74878 -0.00215 -0.01541 -0.00984 -0.02525 1.72352 A28 2.08969 -0.00045 0.00010 -0.00368 -0.00398 2.08571 A29 2.09484 0.00043 0.00038 0.00294 0.00351 2.09835 A30 2.09823 0.00011 -0.00048 0.00105 0.00072 2.09895 A31 3.12522 0.00057 0.00759 -0.00074 0.00685 3.13207 A32 3.14613 -0.00087 -0.00456 -0.00577 -0.01034 3.13579 D1 1.12715 -0.00030 -0.00336 -0.00062 -0.00398 1.12318 D2 -3.04781 -0.00031 -0.00369 -0.00050 -0.00418 -3.05199 D3 -0.97830 -0.00018 -0.00327 0.00090 -0.00236 -0.98066 D4 -1.09602 0.00001 -0.00040 0.00622 0.00582 -1.09020 D5 1.01220 0.00000 -0.00072 0.00634 0.00562 1.01782 D6 3.08171 0.00013 -0.00031 0.00774 0.00744 3.08915 D7 -3.04596 0.00021 0.00341 0.00691 0.01032 -3.03565 D8 -0.93775 0.00020 0.00309 0.00703 0.01012 -0.92763 D9 1.13177 0.00033 0.00351 0.00843 0.01193 1.14370 D10 0.99615 -0.00005 0.00127 0.00264 0.00390 1.00005 D11 3.06960 0.00003 0.00147 0.00338 0.00484 3.07444 D12 -1.10874 -0.00001 0.00138 0.00303 0.00441 -1.10433 D13 -3.06980 -0.00004 -0.00148 -0.00301 -0.00448 -3.07428 D14 -0.99634 0.00005 -0.00128 -0.00227 -0.00354 -0.99989 D15 1.10850 0.00001 -0.00137 -0.00262 -0.00398 1.10453 D16 -1.03638 -0.00004 -0.00003 -0.00011 -0.00014 -1.03652 D17 1.03708 0.00005 0.00017 0.00063 0.00080 1.03787 D18 -3.14126 0.00001 0.00008 0.00029 0.00036 -3.14090 D19 -3.08145 -0.00013 0.00034 -0.00654 -0.00620 -3.08766 D20 -1.01178 0.00002 0.00079 -0.00510 -0.00431 -1.01609 D21 1.09623 0.00000 0.00042 -0.00496 -0.00454 1.09169 D22 0.97856 0.00017 0.00328 0.00029 0.00356 0.98212 D23 3.04823 0.00032 0.00373 0.00173 0.00546 3.05369 D24 -1.12694 0.00030 0.00336 0.00187 0.00523 -1.12172 D25 -1.13195 -0.00034 -0.00356 -0.00731 -0.01087 -1.14282 D26 0.93771 -0.00020 -0.00311 -0.00587 -0.00897 0.92874 D27 3.04573 -0.00021 -0.00348 -0.00573 -0.00920 3.03653 D28 3.10093 0.00034 -0.00044 0.00202 0.00139 3.10232 D29 -1.08268 -0.00004 -0.00304 -0.00166 -0.00452 -1.08720 D30 1.01093 -0.00001 -0.00221 -0.00081 -0.00301 1.00792 D31 -1.06328 0.00025 0.00080 0.00243 0.00304 -1.06023 D32 1.03630 -0.00013 -0.00180 -0.00125 -0.00287 1.03343 D33 3.12991 -0.00011 -0.00097 -0.00039 -0.00136 3.12855 D34 1.05614 0.00014 0.00207 0.00292 0.00480 1.06094 D35 -3.12747 -0.00024 -0.00053 -0.00076 -0.00111 -3.12859 D36 -1.03386 -0.00021 0.00030 0.00009 0.00040 -1.03346 Item Value Threshold Converged? Maximum Force 0.004126 0.000015 NO RMS Force 0.000613 0.000010 NO Maximum Displacement 0.063843 0.000060 NO RMS Displacement 0.019748 0.000040 NO Predicted change in Energy=-6.522970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.001641 -0.194444 0.000917 2 6 0 0.828758 -0.995633 -1.203688 3 1 0 1.581464 -1.800926 -1.297493 4 1 0 -0.164764 -1.453482 -1.199749 5 1 0 0.906718 -0.355442 -2.088043 6 6 0 2.260053 0.537503 -0.002903 7 1 0 2.314219 1.176261 -0.890247 8 1 0 2.319225 1.176973 0.883613 9 1 0 3.147801 -0.123367 -0.005149 10 6 0 0.835512 -0.994469 1.207212 11 1 0 0.916893 -0.353245 2.090533 12 1 0 -0.157373 -1.453741 1.208410 13 1 0 1.589637 -1.798745 1.298369 14 6 0 -1.399587 1.638454 0.005039 15 1 0 -1.018477 2.013916 0.945621 16 1 0 -1.008515 2.032483 -0.923724 17 6 0 -2.395282 0.680510 -0.009381 18 7 0 -3.234140 -0.144455 -0.019332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457006 0.000000 3 H 2.145425 1.106284 0.000000 4 H 2.094583 1.093950 1.783139 0.000000 5 H 2.097304 1.094535 1.780359 1.772803 0.000000 6 C 1.455802 2.416815 2.757661 3.358005 2.641340 7 H 2.096631 2.649899 3.092963 3.627216 2.400394 8 H 2.096656 3.361330 3.764227 4.174913 3.629631 9 H 2.147345 2.752328 2.633965 3.764222 3.068349 10 C 1.456979 2.410910 2.735026 2.646641 3.357400 11 H 2.097355 3.357428 3.743816 3.634070 4.178589 12 H 2.094560 2.645852 3.069795 2.408170 3.633889 13 H 2.145438 2.735730 2.595876 3.072089 3.743968 14 C 3.020832 3.655811 4.734194 3.540674 3.698061 15 H 3.138503 4.133908 5.132668 4.165849 4.303877 16 H 3.139250 3.552948 4.641414 3.597229 3.275048 17 C 3.507811 3.824952 4.861200 3.308491 4.036983 18 N 4.236125 4.316752 5.250490 3.539493 4.633658 6 7 8 9 10 6 C 0.000000 7 H 1.094680 0.000000 8 H 1.094685 1.773867 0.000000 9 H 1.106730 1.779688 1.779697 0.000000 10 C 2.416739 3.361246 2.649770 2.752330 0.000000 11 H 2.641966 3.630008 2.400991 3.069475 1.094553 12 H 3.358017 4.174929 3.627629 3.763881 1.093963 13 H 2.756959 3.763737 3.091799 2.633235 1.106289 14 C 3.821664 3.848053 3.848951 4.876767 3.656934 15 H 3.718636 3.896016 3.441595 4.778056 3.543457 16 H 3.710311 3.431442 3.882296 4.771418 4.135669 17 C 4.657535 4.816751 4.823950 5.601072 3.837145 18 N 5.536379 5.769495 5.779390 6.381992 4.334628 11 12 13 14 15 11 H 0.000000 12 H 1.772930 0.000000 13 H 1.780331 1.783022 0.000000 14 C 3.698950 3.543002 4.735241 0.000000 15 H 3.264956 3.582625 4.632826 1.082087 0.000000 16 H 4.299377 4.174230 5.134823 1.082034 1.869464 17 C 4.055711 3.323594 4.872012 1.381765 2.141400 18 N 4.661137 3.562032 5.267053 2.558309 3.240195 16 17 18 16 H 0.000000 17 C 2.141723 0.000000 18 N 3.241973 1.176584 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.105925 -0.012436 -0.000127 2 6 0 1.089444 -0.843711 -1.196612 3 1 0 1.984963 -1.486941 -1.286975 4 1 0 0.204825 -1.487143 -1.183570 5 1 0 1.037730 -0.209326 -2.087055 6 6 0 2.196634 0.951635 -0.016841 7 1 0 2.121858 1.579927 -0.910140 8 1 0 2.132262 1.598955 0.863595 9 1 0 3.196591 0.477360 -0.017624 10 6 0 1.103497 -0.817666 1.214116 11 1 0 1.060550 -0.164310 2.091229 12 1 0 0.219771 -1.462396 1.224427 13 1 0 2.000795 -1.457812 1.308689 14 6 0 -1.607695 1.314853 -0.000368 15 1 0 -1.304497 1.766842 0.934880 16 1 0 -1.304300 1.768715 -0.934584 17 6 0 -2.396580 0.180422 -0.001187 18 7 0 -3.057690 -0.792860 0.000482 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8543987 1.2032904 1.1371180 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 284.9591572843 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= 160 RedAO= T EigKep= 1.43D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001947 0.000193 -0.001137 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7661 S= 0.5080 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587568603 A.U. after 14 cycles NFock= 14 Conv=0.89D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5081 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7662, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000361187 0.000596974 -0.000000451 2 6 -0.000308793 0.000391407 0.000181690 3 1 0.000075915 -0.000112765 -0.000042939 4 1 0.000044672 -0.000080014 -0.000132500 5 1 0.000010554 -0.000099433 -0.000070863 6 6 -0.000008273 -0.000415212 0.000000933 7 1 0.000107226 0.000040295 0.000070121 8 1 0.000106145 0.000038397 -0.000070180 9 1 0.000070749 -0.000073627 0.000001037 10 6 -0.000305879 0.000388215 -0.000182057 11 1 0.000010300 -0.000099531 0.000072315 12 1 0.000050401 -0.000073109 0.000133465 13 1 0.000076372 -0.000114866 0.000039360 14 6 0.000762587 0.001266108 -0.000021111 15 1 0.000187029 0.000042947 -0.000199419 16 1 0.000193037 0.000045996 0.000172611 17 6 -0.000585225 -0.001609675 0.000133189 18 7 -0.000125626 -0.000132106 -0.000085202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609675 RMS 0.000352499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997016 RMS 0.000324228 Search for a local minimum. Step number 12 out of a maximum of 95 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 9 10 11 12 DE= -7.70D-05 DEPred=-6.52D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 3.4593D+00 2.4541D-01 Trust test= 1.18D+00 RLast= 8.18D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00230 0.00230 0.00230 0.00433 Eigenvalues --- 0.03210 0.04630 0.05238 0.05261 0.05288 Eigenvalues --- 0.05403 0.05655 0.05657 0.05776 0.07536 Eigenvalues --- 0.07668 0.08975 0.09743 0.10235 0.13285 Eigenvalues --- 0.14879 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16027 0.16232 0.16672 Eigenvalues --- 0.17902 0.23554 0.30961 0.31785 0.32392 Eigenvalues --- 0.34426 0.34760 0.34765 0.34769 0.34774 Eigenvalues --- 0.34815 0.34843 0.34851 0.34868 0.35300 Eigenvalues --- 0.35944 0.58623 1.28124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.15667209D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82774 -0.61056 -0.38303 0.16585 Iteration 1 RMS(Cart)= 0.02531630 RMS(Int)= 0.00027203 Iteration 2 RMS(Cart)= 0.00039324 RMS(Int)= 0.00002156 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75334 0.00002 0.00065 0.00070 0.00136 2.75470 R2 2.75107 0.00003 0.00183 0.00051 0.00234 2.75340 R3 2.75329 0.00002 0.00066 0.00067 0.00133 2.75462 R4 5.70855 -0.00058 0.06890 -0.00396 0.06494 5.77349 R5 2.09057 0.00014 0.00077 0.00003 0.00080 2.09137 R6 2.06727 -0.00001 -0.00036 0.00008 -0.00029 2.06698 R7 2.06837 0.00000 0.00000 -0.00005 -0.00005 2.06833 R8 2.06865 -0.00003 -0.00015 -0.00007 -0.00022 2.06842 R9 2.06865 -0.00003 -0.00014 -0.00008 -0.00022 2.06843 R10 2.09142 0.00010 0.00034 0.00006 0.00041 2.09182 R11 2.06840 0.00000 0.00000 -0.00003 -0.00004 2.06837 R12 2.06729 -0.00001 -0.00038 0.00006 -0.00032 2.06697 R13 2.09058 0.00014 0.00077 0.00003 0.00080 2.09138 R14 2.04485 -0.00009 -0.00014 -0.00002 -0.00016 2.04468 R15 2.04475 -0.00006 -0.00007 0.00001 -0.00006 2.04469 R16 2.61116 0.00172 0.00494 0.00062 0.00556 2.61671 R17 2.22342 0.00018 0.00154 -0.00123 0.00031 2.22373 A1 1.95721 -0.00014 -0.00410 -0.00007 -0.00422 1.95299 A2 1.94878 0.00021 -0.00131 -0.00117 -0.00256 1.94622 A3 1.81363 -0.00023 -0.00249 -0.00290 -0.00540 1.80823 A4 1.95715 -0.00015 -0.00413 -0.00013 -0.00431 1.95283 A5 1.96281 0.00054 0.01510 0.00685 0.02199 1.98480 A6 1.81461 -0.00022 -0.00226 -0.00278 -0.00506 1.80955 A7 1.97105 -0.00002 -0.00142 -0.00016 -0.00158 1.96947 A8 1.91233 0.00021 0.00166 0.00040 0.00206 1.91439 A9 1.91551 0.00013 -0.00042 0.00092 0.00050 1.91601 A10 1.88975 -0.00011 -0.00033 -0.00038 -0.00071 1.88905 A11 1.88472 -0.00009 -0.00028 -0.00024 -0.00053 1.88419 A12 1.88851 -0.00013 0.00086 -0.00059 0.00027 1.88878 A13 1.91588 0.00017 0.00068 0.00043 0.00111 1.91699 A14 1.91591 0.00016 0.00069 0.00039 0.00108 1.91699 A15 1.97485 -0.00009 -0.00230 0.00021 -0.00209 1.97277 A16 1.88905 -0.00014 0.00014 -0.00064 -0.00049 1.88856 A17 1.88294 -0.00005 0.00042 -0.00021 0.00022 1.88316 A18 1.88295 -0.00005 0.00044 -0.00025 0.00019 1.88314 A19 1.91559 0.00014 -0.00044 0.00098 0.00054 1.91613 A20 1.91232 0.00020 0.00169 0.00035 0.00204 1.91435 A21 1.97109 -0.00003 -0.00141 -0.00019 -0.00160 1.96950 A22 1.88867 -0.00013 0.00088 -0.00060 0.00028 1.88894 A23 1.88464 -0.00009 -0.00031 -0.00019 -0.00050 1.88415 A24 1.88955 -0.00011 -0.00034 -0.00040 -0.00074 1.88881 A25 1.50250 -0.00023 0.00802 0.00190 0.00993 1.51243 A26 1.50323 -0.00023 0.00778 0.00189 0.00968 1.51292 A27 1.72352 -0.00200 -0.02568 -0.00943 -0.03511 1.68841 A28 2.08571 -0.00017 -0.00401 0.00059 -0.00355 2.08216 A29 2.09835 0.00011 0.00274 -0.00021 0.00249 2.10084 A30 2.09895 0.00011 0.00153 -0.00026 0.00123 2.10019 A31 3.13207 -0.00008 0.00111 0.00249 0.00360 3.13567 A32 3.13579 0.00017 0.00069 0.00123 0.00192 3.13771 D1 1.12318 -0.00019 -0.00514 -0.00284 -0.00797 1.11521 D2 -3.05199 -0.00020 -0.00533 -0.00315 -0.00847 -3.06047 D3 -0.98066 -0.00016 -0.00353 -0.00307 -0.00659 -0.98726 D4 -1.09020 -0.00006 0.00483 -0.00166 0.00318 -1.08702 D5 1.01782 -0.00007 0.00464 -0.00197 0.00267 1.02049 D6 3.08915 -0.00002 0.00644 -0.00189 0.00455 3.09370 D7 -3.03565 0.00023 0.00932 0.00357 0.01288 -3.02277 D8 -0.92763 0.00022 0.00912 0.00326 0.01238 -0.91525 D9 1.14370 0.00027 0.01093 0.00334 0.01426 1.15795 D10 1.00005 -0.00004 0.00381 0.00103 0.00483 1.00488 D11 3.07444 -0.00002 0.00482 0.00075 0.00555 3.08000 D12 -1.10433 -0.00003 0.00433 0.00085 0.00517 -1.09917 D13 -3.07428 0.00002 -0.00472 -0.00071 -0.00542 -3.07970 D14 -0.99989 0.00004 -0.00371 -0.00100 -0.00469 -1.00458 D15 1.10453 0.00003 -0.00420 -0.00090 -0.00508 1.09945 D16 -1.03652 -0.00001 -0.00031 0.00021 -0.00010 -1.03662 D17 1.03787 0.00002 0.00070 -0.00007 0.00063 1.03850 D18 -3.14090 0.00000 0.00021 0.00003 0.00024 -3.14066 D19 -3.08766 0.00002 -0.00578 0.00079 -0.00499 -3.09265 D20 -1.01609 0.00007 -0.00396 0.00086 -0.00310 -1.01919 D21 1.09169 0.00006 -0.00414 0.00047 -0.00367 1.08802 D22 0.98212 0.00015 0.00417 0.00194 0.00610 0.98823 D23 3.05369 0.00020 0.00600 0.00201 0.00800 3.06169 D24 -1.12172 0.00019 0.00582 0.00162 0.00743 -1.11429 D25 -1.14282 -0.00027 -0.01041 -0.00451 -0.01492 -1.15774 D26 0.92874 -0.00023 -0.00859 -0.00445 -0.01302 0.91572 D27 3.03653 -0.00024 -0.00877 -0.00483 -0.01359 3.02293 D28 3.10232 0.00009 0.00131 -0.00161 -0.00033 3.10199 D29 -1.08720 -0.00003 -0.00462 -0.00145 -0.00604 -1.09325 D30 1.00792 0.00002 -0.00229 -0.00156 -0.00385 1.00407 D31 -1.06023 0.00006 0.00294 0.00019 0.00309 -1.05714 D32 1.03343 -0.00006 -0.00299 0.00034 -0.00262 1.03081 D33 3.12855 0.00000 -0.00066 0.00024 -0.00042 3.12812 D34 1.06094 0.00003 0.00470 0.00199 0.00666 1.06760 D35 -3.12859 -0.00008 -0.00123 0.00214 0.00095 -3.12764 D36 -1.03346 -0.00003 0.00110 0.00204 0.00314 -1.03032 Item Value Threshold Converged? Maximum Force 0.001997 0.000015 NO RMS Force 0.000324 0.000010 NO Maximum Displacement 0.091202 0.000060 NO RMS Displacement 0.025327 0.000040 NO Predicted change in Energy=-3.984385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.005457 -0.186250 0.001067 2 6 0 0.826060 -0.987967 -1.203104 3 1 0 1.571890 -1.800623 -1.293241 4 1 0 -0.171183 -1.437295 -1.201434 5 1 0 0.912756 -0.350654 -2.088695 6 6 0 2.278202 0.523019 -0.002934 7 1 0 2.345176 1.160804 -0.889958 8 1 0 2.350533 1.161196 0.883393 9 1 0 3.152395 -0.156032 -0.005417 10 6 0 0.833372 -0.987030 1.206878 11 1 0 0.924349 -0.348953 2.091515 12 1 0 -0.163386 -1.437414 1.210916 13 1 0 1.580353 -1.799006 1.293642 14 6 0 -1.429717 1.658784 0.005391 15 1 0 -1.056479 2.044688 0.944803 16 1 0 -1.046825 2.062672 -0.922511 17 6 0 -2.389644 0.660925 -0.009630 18 7 0 -3.199527 -0.192717 -0.020675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457725 0.000000 3 H 2.145293 1.106706 0.000000 4 H 2.096570 1.093798 1.782902 0.000000 5 H 2.098268 1.094511 1.780342 1.772835 0.000000 6 C 1.457038 2.414996 2.750106 3.358381 2.641618 7 H 2.098411 2.650093 3.087177 3.630317 2.402769 8 H 2.098414 3.361010 3.757179 4.178243 3.631280 9 H 2.147160 2.745615 2.619383 3.757428 3.064948 10 C 1.457683 2.409993 2.730922 2.647987 3.357391 11 H 2.098338 3.357457 3.739416 3.637059 4.180226 12 H 2.096506 2.647357 3.068208 2.412362 3.636833 13 H 2.145282 2.731389 2.586897 3.069873 3.739466 14 C 3.055199 3.681614 4.760629 3.553314 3.729640 15 H 3.181085 4.165868 5.167551 4.185008 4.337933 16 H 3.181588 3.590658 4.681897 3.618607 3.320253 17 C 3.499218 3.805782 4.837419 3.277879 4.031333 18 N 4.205045 4.270353 5.193381 3.480522 4.605705 6 7 8 9 10 6 C 0.000000 7 H 1.094563 0.000000 8 H 1.094567 1.773359 0.000000 9 H 1.106946 1.779908 1.779903 0.000000 10 C 2.414835 3.360873 2.649773 2.745557 0.000000 11 H 2.641964 3.631432 2.402938 3.065702 1.094533 12 H 3.358285 4.178192 3.630404 3.757101 1.093795 13 H 2.749527 3.756799 3.086142 2.618822 1.106713 14 C 3.877975 3.911451 3.912642 4.928429 3.683134 15 H 3.785998 3.964702 3.520236 4.843625 3.582114 16 H 3.777824 3.509999 3.951707 4.837060 4.167747 17 C 4.669887 4.841836 4.849437 5.601930 3.818832 18 N 5.524320 5.773336 5.783907 6.352046 4.289766 11 12 13 14 15 11 H 0.000000 12 H 1.772955 0.000000 13 H 1.780336 1.782756 0.000000 14 C 3.731561 3.555745 4.761977 0.000000 15 H 3.311819 3.604645 4.674244 1.082000 0.000000 16 H 4.334260 4.193157 5.169715 1.082004 1.867426 17 C 4.051816 3.293779 4.848779 1.384705 2.145477 18 N 4.635958 3.504888 5.211031 2.561438 3.245117 16 17 18 16 H 0.000000 17 C 2.145089 0.000000 18 N 3.245645 1.176748 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.104111 -0.003615 -0.000163 2 6 0 1.078512 -0.837479 -1.195562 3 1 0 1.966653 -1.492128 -1.281816 4 1 0 0.186554 -1.470469 -1.184239 5 1 0 1.037794 -0.204742 -2.087716 6 6 0 2.216308 0.937483 -0.017796 7 1 0 2.156142 1.566869 -0.911284 8 1 0 2.167292 1.586914 0.861927 9 1 0 3.204955 0.439580 -0.018377 10 6 0 1.093619 -0.809835 1.214225 11 1 0 1.062914 -0.156927 2.092161 12 1 0 0.202349 -1.443742 1.227924 13 1 0 1.983354 -1.461735 1.304848 14 6 0 -1.640927 1.337655 -0.000690 15 1 0 -1.345887 1.798082 0.932950 16 1 0 -1.346165 1.797971 -0.934476 17 6 0 -2.390624 0.173454 -0.000957 18 7 0 -3.020867 -0.820290 0.000560 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8341427 1.2071223 1.1385659 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 284.7914859409 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= 160 RedAO= T EigKep= 1.44D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 -0.000041 -0.000727 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5081 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587624841 A.U. after 16 cycles NFock= 16 Conv=0.83D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5081 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7662, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000081421 0.000495468 0.000004165 2 6 0.000001465 0.000243740 0.000240567 3 1 -0.000083520 0.000014822 -0.000068587 4 1 -0.000089519 0.000031136 0.000025347 5 1 -0.000011625 -0.000026550 -0.000042201 6 6 -0.000303580 -0.000633350 -0.000005345 7 1 0.000006854 0.000016443 -0.000019946 8 1 0.000005647 0.000017129 0.000018424 9 1 0.000021285 0.000077273 -0.000000117 10 6 0.000004754 0.000232126 -0.000240222 11 1 -0.000012980 -0.000028053 0.000037821 12 1 -0.000095025 0.000028326 -0.000022233 13 1 -0.000081550 0.000015269 0.000072223 14 6 -0.000247179 -0.000478240 -0.000125528 15 1 -0.000083159 -0.000134519 0.000092765 16 1 -0.000045434 -0.000094648 -0.000077798 17 6 0.000315385 -0.000177981 0.000172156 18 7 0.000616761 0.000401609 -0.000061491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633350 RMS 0.000196903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730968 RMS 0.000271069 Search for a local minimum. Step number 13 out of a maximum of 95 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 9 10 11 12 13 DE= -5.62D-05 DEPred=-3.98D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 3.4593D+00 2.7045D-01 Trust test= 1.41D+00 RLast= 9.02D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00230 0.00230 0.00412 Eigenvalues --- 0.02733 0.04488 0.05068 0.05271 0.05296 Eigenvalues --- 0.05363 0.05520 0.05644 0.05668 0.07687 Eigenvalues --- 0.07734 0.08928 0.09491 0.10539 0.12087 Eigenvalues --- 0.14980 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16028 0.16150 0.16708 Eigenvalues --- 0.17713 0.20394 0.30961 0.31796 0.32180 Eigenvalues --- 0.34425 0.34760 0.34769 0.34769 0.34791 Eigenvalues --- 0.34819 0.34843 0.34851 0.34869 0.35443 Eigenvalues --- 0.35965 0.66897 1.37899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.47082447D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55857 -0.41167 -0.16148 -0.04778 0.06236 Iteration 1 RMS(Cart)= 0.02425210 RMS(Int)= 0.00025130 Iteration 2 RMS(Cart)= 0.00036343 RMS(Int)= 0.00001842 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75470 -0.00025 0.00065 0.00025 0.00090 2.75560 R2 2.75340 -0.00049 0.00138 0.00000 0.00138 2.75478 R3 2.75462 -0.00024 0.00064 0.00029 0.00093 2.75555 R4 5.77349 -0.00074 0.03457 -0.00349 0.03108 5.80457 R5 2.09137 -0.00006 0.00055 -0.00019 0.00036 2.09173 R6 2.06698 0.00007 -0.00020 0.00002 -0.00018 2.06679 R7 2.06833 0.00002 -0.00002 0.00009 0.00007 2.06839 R8 2.06842 0.00003 -0.00013 0.00006 -0.00007 2.06835 R9 2.06843 0.00003 -0.00013 0.00006 -0.00007 2.06836 R10 2.09182 -0.00003 0.00029 -0.00021 0.00008 2.09190 R11 2.06837 0.00001 -0.00002 0.00007 0.00005 2.06842 R12 2.06697 0.00008 -0.00022 0.00004 -0.00018 2.06679 R13 2.09138 -0.00006 0.00055 -0.00019 0.00037 2.09175 R14 2.04468 0.00000 -0.00015 0.00013 -0.00003 2.04466 R15 2.04469 0.00002 -0.00008 0.00012 0.00003 2.04472 R16 2.61671 -0.00081 0.00401 -0.00030 0.00371 2.62042 R17 2.22373 -0.00072 0.00029 0.00021 0.00050 2.22423 A1 1.95299 -0.00004 -0.00277 -0.00016 -0.00294 1.95005 A2 1.94622 0.00016 -0.00151 -0.00026 -0.00184 1.94438 A3 1.80823 -0.00026 -0.00302 -0.00410 -0.00715 1.80108 A4 1.95283 -0.00004 -0.00282 -0.00007 -0.00291 1.94992 A5 1.98480 0.00042 0.01324 0.00816 0.02143 2.00623 A6 1.80955 -0.00026 -0.00281 -0.00394 -0.00678 1.80276 A7 1.96947 0.00015 -0.00102 -0.00005 -0.00107 1.96840 A8 1.91439 -0.00012 0.00141 -0.00052 0.00089 1.91528 A9 1.91601 0.00005 0.00025 -0.00016 0.00009 1.91610 A10 1.88905 -0.00001 -0.00045 0.00039 -0.00005 1.88900 A11 1.88419 -0.00007 -0.00038 0.00024 -0.00014 1.88405 A12 1.88878 -0.00001 0.00020 0.00011 0.00031 1.88909 A13 1.91699 -0.00001 0.00076 -0.00032 0.00044 1.91743 A14 1.91699 -0.00001 0.00075 -0.00031 0.00044 1.91742 A15 1.97277 0.00011 -0.00137 -0.00018 -0.00155 1.97121 A16 1.88856 0.00000 -0.00033 0.00021 -0.00013 1.88843 A17 1.88316 -0.00004 0.00011 0.00031 0.00042 1.88357 A18 1.88314 -0.00004 0.00010 0.00033 0.00043 1.88357 A19 1.91613 0.00005 0.00027 -0.00019 0.00007 1.91620 A20 1.91435 -0.00011 0.00140 -0.00048 0.00092 1.91527 A21 1.96950 0.00015 -0.00103 -0.00001 -0.00104 1.96846 A22 1.88894 -0.00001 0.00021 0.00010 0.00031 1.88925 A23 1.88415 -0.00007 -0.00037 0.00022 -0.00015 1.88399 A24 1.88881 -0.00001 -0.00046 0.00038 -0.00008 1.88873 A25 1.51243 -0.00005 0.00535 0.00344 0.00880 1.52123 A26 1.51292 -0.00005 0.00519 0.00342 0.00861 1.52153 A27 1.68841 -0.00173 -0.02068 -0.01110 -0.03178 1.65664 A28 2.08216 0.00010 -0.00259 0.00069 -0.00198 2.08018 A29 2.10084 -0.00008 0.00184 -0.00039 0.00138 2.10222 A30 2.10019 -0.00002 0.00088 -0.00029 0.00052 2.10071 A31 3.13567 -0.00041 0.00170 -0.00092 0.00078 3.13645 A32 3.13771 0.00000 0.00036 -0.00038 -0.00002 3.13769 D1 1.11521 -0.00007 -0.00446 0.00238 -0.00208 1.11313 D2 -3.06047 -0.00006 -0.00472 0.00248 -0.00223 -3.06270 D3 -0.98726 -0.00011 -0.00347 0.00221 -0.00125 -0.98851 D4 -1.08702 -0.00011 0.00270 0.00281 0.00551 -1.08151 D5 1.02049 -0.00011 0.00244 0.00291 0.00535 1.02585 D6 3.09370 -0.00016 0.00369 0.00264 0.00633 3.10003 D7 -3.02277 0.00025 0.00812 0.00955 0.01767 -3.00510 D8 -0.91525 0.00025 0.00787 0.00966 0.01752 -0.89774 D9 1.15795 0.00021 0.00911 0.00938 0.01849 1.17644 D10 1.00488 -0.00007 0.00305 0.00010 0.00315 1.00803 D11 3.08000 -0.00009 0.00356 -0.00003 0.00353 3.08353 D12 -1.09917 -0.00008 0.00330 0.00004 0.00335 -1.09582 D13 -3.07970 0.00009 -0.00343 -0.00044 -0.00387 -3.08357 D14 -1.00458 0.00006 -0.00292 -0.00057 -0.00349 -1.00807 D15 1.09945 0.00007 -0.00319 -0.00049 -0.00368 1.09577 D16 -1.03662 0.00001 -0.00007 -0.00003 -0.00011 -1.03673 D17 1.03850 -0.00001 0.00044 -0.00016 0.00028 1.03878 D18 -3.14066 0.00000 0.00017 -0.00008 0.00009 -3.14057 D19 -3.09265 0.00016 -0.00376 -0.00199 -0.00575 -3.09840 D20 -1.01919 0.00011 -0.00250 -0.00227 -0.00477 -1.02396 D21 1.08802 0.00012 -0.00279 -0.00213 -0.00492 1.08310 D22 0.98823 0.00011 0.00337 -0.00151 0.00185 0.99008 D23 3.06169 0.00006 0.00463 -0.00179 0.00283 3.06452 D24 -1.11429 0.00007 0.00434 -0.00165 0.00268 -1.11161 D25 -1.15774 -0.00021 -0.00932 -0.00884 -0.01815 -1.17589 D26 0.91572 -0.00026 -0.00806 -0.00912 -0.01717 0.89855 D27 3.02293 -0.00025 -0.00835 -0.00898 -0.01732 3.00561 D28 3.10199 -0.00008 0.00009 -0.00131 -0.00120 3.10079 D29 -1.09325 0.00004 -0.00352 -0.00130 -0.00480 -1.09805 D30 1.00407 0.00001 -0.00221 -0.00126 -0.00345 1.00062 D31 -1.05714 -0.00007 0.00204 0.00030 0.00233 -1.05481 D32 1.03081 0.00004 -0.00158 0.00030 -0.00127 1.02954 D33 3.12812 0.00002 -0.00027 0.00035 0.00008 3.12821 D34 1.06760 -0.00005 0.00407 0.00213 0.00619 1.07379 D35 -3.12764 0.00006 0.00046 0.00214 0.00259 -3.12505 D36 -1.03032 0.00003 0.00177 0.00219 0.00394 -1.02638 Item Value Threshold Converged? Maximum Force 0.001731 0.000015 NO RMS Force 0.000271 0.000010 NO Maximum Displacement 0.100304 0.000060 NO RMS Displacement 0.024283 0.000040 NO Predicted change in Energy=-2.807722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.007185 -0.176036 0.001155 2 6 0 0.819545 -0.977105 -1.202771 3 1 0 1.554523 -1.800298 -1.288707 4 1 0 -0.183703 -1.412618 -1.203985 5 1 0 0.918594 -0.342600 -2.089124 6 6 0 2.292710 0.511344 -0.002883 7 1 0 2.371261 1.147826 -0.889848 8 1 0 2.376652 1.148147 0.883362 9 1 0 3.153920 -0.184166 -0.005374 10 6 0 0.827069 -0.976646 1.206499 11 1 0 0.929980 -0.341580 2.092031 12 1 0 -0.175478 -1.413718 1.213190 13 1 0 1.563558 -1.798848 1.289014 14 6 0 -1.448580 1.669015 0.005440 15 1 0 -1.083044 2.064112 0.944044 16 1 0 -1.073897 2.081159 -0.922202 17 6 0 -2.373462 0.635954 -0.009563 18 7 0 -3.153051 -0.245795 -0.020273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458203 0.000000 3 H 2.145122 1.106898 0.000000 4 H 2.097548 1.093700 1.782948 0.000000 5 H 2.098775 1.094546 1.780437 1.772983 0.000000 6 C 1.457766 2.413591 2.746261 3.358108 2.640041 7 H 2.099333 2.649731 3.085058 3.630757 2.402056 8 H 2.099331 3.360539 3.753279 4.179707 3.630968 9 H 2.146760 2.740769 2.610919 3.753064 3.060032 10 C 1.458174 2.409281 2.726471 2.649936 3.357309 11 H 2.098840 3.357351 3.734608 3.640210 4.181171 12 H 2.097517 2.649069 3.066241 2.417189 3.639995 13 H 2.145146 2.727235 2.577737 3.068735 3.734763 14 C 3.071647 3.688648 4.767555 3.543880 3.746640 15 H 3.205676 4.180629 5.184168 4.184554 4.358776 16 H 3.205997 3.607884 4.701981 3.616397 3.347587 17 C 3.476811 3.771074 4.795894 3.227745 4.014944 18 N 4.160876 4.208877 5.117291 3.402893 4.568131 6 7 8 9 10 6 C 0.000000 7 H 1.094525 0.000000 8 H 1.094529 1.773217 0.000000 9 H 1.106988 1.780183 1.780183 0.000000 10 C 2.413466 3.360443 2.649598 2.740601 0.000000 11 H 2.640677 3.631421 2.402712 3.061011 1.094562 12 H 3.358072 4.179731 3.631157 3.752543 1.093699 13 H 2.745478 3.752694 3.083903 2.609959 1.106906 14 C 3.916315 3.957824 3.959097 4.961593 3.690615 15 H 3.834511 4.016835 3.579409 4.889582 3.600503 16 H 3.826684 3.569492 4.004605 4.883309 4.182727 17 C 4.667840 4.852763 4.860374 5.587894 3.784532 18 N 5.498170 5.763364 5.773842 6.307290 4.228530 11 12 13 14 15 11 H 0.000000 12 H 1.773098 0.000000 13 H 1.780418 1.782785 0.000000 14 C 3.748853 3.547209 4.769341 0.000000 15 H 3.340284 3.604361 4.695314 1.081987 0.000000 16 H 4.355546 4.192996 5.186531 1.082021 1.866346 17 C 4.035467 3.244597 4.807774 1.386667 2.148064 18 N 4.598059 3.428034 5.135427 2.563665 3.248155 16 17 18 16 H 0.000000 17 C 2.147183 0.000000 18 N 3.248242 1.177012 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.097820 0.004372 -0.000152 2 6 0 1.059254 -0.829945 -1.195470 3 1 0 1.934883 -1.502092 -1.277431 4 1 0 0.155117 -1.445291 -1.187375 5 1 0 1.034990 -0.197226 -2.088278 6 6 0 2.232151 0.919839 -0.017339 7 1 0 2.187379 1.550663 -0.910671 8 1 0 2.198503 1.570157 0.862404 9 1 0 3.208191 0.397568 -0.017719 10 6 0 1.074560 -0.803400 1.213617 11 1 0 1.059869 -0.151250 2.092566 12 1 0 0.171429 -1.420064 1.229627 13 1 0 1.952047 -1.472565 1.300080 14 6 0 -1.659557 1.357843 -0.000579 15 1 0 -1.371216 1.823897 0.932345 16 1 0 -1.371615 1.823229 -0.934000 17 6 0 -2.375043 0.170020 -0.001034 18 7 0 -2.976073 -0.841967 0.000622 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8224744 1.2190751 1.1479815 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 285.0581555462 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= 160 RedAO= T EigKep= 1.44D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 0.000021 0.000297 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5081 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587670646 A.U. after 16 cycles NFock= 16 Conv=0.72D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5080 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7662, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000486937 0.000318586 0.000000631 2 6 0.000076428 0.000198627 0.000267929 3 1 -0.000165135 0.000090781 -0.000096787 4 1 -0.000155963 0.000051203 0.000104353 5 1 -0.000034865 -0.000014308 -0.000008000 6 6 -0.000536070 -0.000660231 0.000000233 7 1 -0.000022331 -0.000000383 -0.000043271 8 1 -0.000020270 0.000000567 0.000045040 9 1 0.000046592 0.000179650 0.000000078 10 6 0.000082312 0.000201388 -0.000269514 11 1 -0.000035185 -0.000014460 0.000008118 12 1 -0.000162867 0.000054839 -0.000103520 13 1 -0.000163776 0.000089961 0.000093560 14 6 -0.000769147 -0.001718535 -0.000224566 15 1 -0.000298953 -0.000213714 0.000244423 16 1 -0.000236202 -0.000140520 -0.000200631 17 6 0.000680383 0.000494520 0.000251191 18 7 0.001228113 0.001082027 -0.000069267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718535 RMS 0.000405248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449006 RMS 0.000404372 Search for a local minimum. Step number 14 out of a maximum of 95 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 9 10 11 12 13 14 DE= -4.58D-05 DEPred=-2.81D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 3.4593D+00 2.1230D-01 Trust test= 1.63D+00 RLast= 7.08D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00230 0.00230 0.00230 0.00389 Eigenvalues --- 0.01532 0.04355 0.04447 0.05279 0.05302 Eigenvalues --- 0.05318 0.05501 0.05639 0.05655 0.07753 Eigenvalues --- 0.07859 0.08669 0.09148 0.10324 0.11989 Eigenvalues --- 0.15077 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16029 0.16090 0.16975 Eigenvalues --- 0.17490 0.19238 0.30962 0.31726 0.31828 Eigenvalues --- 0.34425 0.34760 0.34769 0.34769 0.34792 Eigenvalues --- 0.34821 0.34843 0.34851 0.34873 0.35391 Eigenvalues --- 0.35935 0.76613 1.57176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.34367827D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.74974 -3.10383 -0.15604 0.39599 0.11414 Iteration 1 RMS(Cart)= 0.06227157 RMS(Int)= 0.00142768 Iteration 2 RMS(Cart)= 0.00213794 RMS(Int)= 0.00011891 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00011890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75560 -0.00036 0.00143 0.00005 0.00148 2.75708 R2 2.75478 -0.00070 0.00170 0.00033 0.00203 2.75681 R3 2.75555 -0.00037 0.00151 -0.00012 0.00138 2.75693 R4 5.80457 -0.00078 0.00902 -0.00619 0.00283 5.80740 R5 2.09173 -0.00017 0.00026 -0.00018 0.00008 2.09182 R6 2.06679 0.00012 -0.00018 0.00002 -0.00015 2.06664 R7 2.06839 0.00000 0.00020 -0.00014 0.00006 2.06845 R8 2.06835 0.00003 -0.00001 -0.00011 -0.00011 2.06824 R9 2.06836 0.00004 -0.00001 -0.00007 -0.00009 2.06828 R10 2.09190 -0.00008 -0.00012 -0.00003 -0.00014 2.09176 R11 2.06842 -0.00001 0.00016 -0.00010 0.00006 2.06848 R12 2.06679 0.00013 -0.00015 -0.00002 -0.00017 2.06662 R13 2.09175 -0.00017 0.00027 -0.00018 0.00009 2.09184 R14 2.04466 0.00003 0.00001 -0.00004 -0.00003 2.04463 R15 2.04472 0.00004 0.00014 -0.00009 0.00005 2.04478 R16 2.62042 -0.00245 0.00557 -0.00056 0.00501 2.62543 R17 2.22423 -0.00162 0.00024 -0.00017 0.00007 2.22430 A1 1.95005 0.00006 -0.00398 0.00094 -0.00281 1.94724 A2 1.94438 0.00009 -0.00326 -0.00034 -0.00398 1.94040 A3 1.80108 -0.00027 -0.01584 -0.00710 -0.02323 1.77785 A4 1.94992 0.00006 -0.00384 0.00066 -0.00296 1.94696 A5 2.00623 0.00030 0.04083 0.01193 0.05285 2.05907 A6 1.80276 -0.00027 -0.01512 -0.00703 -0.02246 1.78031 A7 1.96840 0.00024 -0.00144 -0.00041 -0.00185 1.96655 A8 1.91528 -0.00026 0.00075 0.00008 0.00082 1.91610 A9 1.91610 0.00003 0.00035 -0.00038 -0.00004 1.91606 A10 1.88900 0.00003 0.00030 0.00006 0.00036 1.88935 A11 1.88405 -0.00008 -0.00008 -0.00002 -0.00010 1.88396 A12 1.88909 0.00005 0.00016 0.00073 0.00089 1.88998 A13 1.91743 -0.00009 0.00047 0.00003 0.00051 1.91794 A14 1.91742 -0.00009 0.00045 0.00010 0.00055 1.91797 A15 1.97121 0.00027 -0.00207 0.00036 -0.00171 1.96951 A16 1.88843 0.00005 -0.00032 -0.00003 -0.00036 1.88808 A17 1.88357 -0.00008 0.00076 -0.00022 0.00053 1.88410 A18 1.88357 -0.00008 0.00078 -0.00026 0.00052 1.88409 A19 1.91620 0.00003 0.00029 -0.00028 0.00001 1.91622 A20 1.91527 -0.00026 0.00081 -0.00007 0.00075 1.91602 A21 1.96846 0.00023 -0.00136 -0.00051 -0.00187 1.96659 A22 1.88925 0.00005 0.00014 0.00076 0.00090 1.89015 A23 1.88399 -0.00007 -0.00011 0.00007 -0.00003 1.88396 A24 1.88873 0.00003 0.00026 0.00009 0.00034 1.88907 A25 1.52123 0.00019 0.01444 0.00864 0.02309 1.54432 A26 1.52153 0.00019 0.01418 0.00867 0.02287 1.54439 A27 1.65664 -0.00142 -0.05680 -0.01684 -0.07364 1.58300 A28 2.08018 0.00027 -0.00186 0.00041 -0.00176 2.07842 A29 2.10222 -0.00020 0.00112 -0.00020 0.00085 2.10307 A30 2.10071 -0.00009 0.00031 -0.00021 0.00005 2.10076 A31 3.13645 -0.00049 -0.00216 0.00154 -0.00062 3.13583 A32 3.13769 0.00001 0.00137 -0.00142 -0.00005 3.13764 D1 1.11313 0.00002 0.00065 -0.00718 -0.00649 1.10664 D2 -3.06270 0.00002 0.00059 -0.00732 -0.00670 -3.06939 D3 -0.98851 -0.00006 0.00146 -0.00661 -0.00512 -0.99364 D4 -1.08151 -0.00018 0.01112 -0.00851 0.00260 -1.07891 D5 1.02585 -0.00017 0.01106 -0.00865 0.00239 1.02824 D6 3.10003 -0.00025 0.01193 -0.00795 0.00397 3.10400 D7 -3.00510 0.00024 0.03772 0.00324 0.04094 -2.96416 D8 -0.89774 0.00025 0.03766 0.00310 0.04074 -0.85700 D9 1.17644 0.00016 0.03853 0.00380 0.04231 1.21875 D10 1.00803 -0.00008 0.00445 0.00041 0.00501 1.01304 D11 3.08353 -0.00013 0.00462 0.00045 0.00522 3.08875 D12 -1.09582 -0.00011 0.00454 0.00043 0.00512 -1.09070 D13 -3.08357 0.00013 -0.00570 0.00119 -0.00467 -3.08824 D14 -1.00807 0.00008 -0.00553 0.00123 -0.00446 -1.01253 D15 1.09577 0.00010 -0.00561 0.00121 -0.00456 1.09121 D16 -1.03673 0.00002 -0.00009 0.00075 0.00066 -1.03606 D17 1.03878 -0.00002 0.00008 0.00079 0.00087 1.03965 D18 -3.14057 0.00000 0.00000 0.00077 0.00077 -3.13980 D19 -3.09840 0.00025 -0.01065 0.00590 -0.00473 -3.10313 D20 -1.02396 0.00016 -0.00980 0.00661 -0.00317 -1.02713 D21 1.08310 0.00017 -0.00982 0.00634 -0.00346 1.07964 D22 0.99008 0.00006 -0.00010 0.00441 0.00427 0.99435 D23 3.06452 -0.00003 0.00075 0.00512 0.00583 3.07034 D24 -1.11161 -0.00002 0.00073 0.00485 0.00554 -1.10607 D25 -1.17589 -0.00016 -0.03772 -0.00590 -0.04360 -1.21949 D26 0.89855 -0.00025 -0.03687 -0.00519 -0.04204 0.85651 D27 3.00561 -0.00024 -0.03689 -0.00546 -0.04233 2.96329 D28 3.10079 -0.00019 -0.00388 -0.00149 -0.00519 3.09560 D29 -1.09805 0.00005 -0.00775 -0.00254 -0.00993 -1.10798 D30 1.00062 -0.00002 -0.00622 -0.00202 -0.00797 0.99265 D31 -1.05481 -0.00014 0.00340 0.00150 0.00481 -1.05000 D32 1.02954 0.00010 -0.00046 0.00045 0.00007 1.02960 D33 3.12821 0.00004 0.00107 0.00097 0.00203 3.13024 D34 1.07379 -0.00008 0.01146 0.00421 0.01532 1.08910 D35 -3.12505 0.00015 0.00759 0.00316 0.01057 -3.11448 D36 -1.02638 0.00009 0.00912 0.00369 0.01253 -1.01384 Item Value Threshold Converged? Maximum Force 0.002449 0.000015 NO RMS Force 0.000404 0.000010 NO Maximum Displacement 0.276473 0.000060 NO RMS Displacement 0.062743 0.000040 NO Predicted change in Energy=-2.690877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.007895 -0.146645 0.001210 2 6 0 0.793335 -0.943360 -1.202056 3 1 0 1.499933 -1.791502 -1.283892 4 1 0 -0.224286 -1.343915 -1.204220 5 1 0 0.916890 -0.314692 -2.089531 6 6 0 2.321980 0.486900 -0.002335 7 1 0 2.427660 1.120131 -0.888735 8 1 0 2.432979 1.119118 0.884161 9 1 0 3.152077 -0.245347 -0.005235 10 6 0 0.800619 -0.944065 1.205188 11 1 0 0.928637 -0.315872 2.092387 12 1 0 -0.216618 -1.345509 1.212618 13 1 0 1.508161 -1.791844 1.282639 14 6 0 -1.469336 1.672020 0.004785 15 1 0 -1.125703 2.089848 0.941800 16 1 0 -1.118585 2.103340 -0.923529 17 6 0 -2.305107 0.562281 -0.008009 18 7 0 -3.006748 -0.382739 -0.017240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458986 0.000000 3 H 2.144562 1.106943 0.000000 4 H 2.098758 1.093618 1.783147 0.000000 5 H 2.099457 1.094578 1.780438 1.773516 0.000000 6 C 1.458839 2.412826 2.740304 3.358553 2.640685 7 H 2.100584 2.650884 3.081303 3.633713 2.404798 8 H 2.100624 3.360736 3.747364 4.181976 3.632792 9 H 2.146462 2.735556 2.599065 3.747565 3.056985 10 C 1.458906 2.407255 2.720792 2.648690 3.356308 11 H 2.099510 3.356397 3.728689 3.640566 4.181935 12 H 2.098622 2.648090 3.062355 2.416851 3.640276 13 H 2.144530 2.721142 2.566545 3.063737 3.728687 14 C 3.073146 3.662835 4.740594 3.479613 3.745299 15 H 3.230921 4.180811 5.187731 4.148335 4.375268 16 H 3.231020 3.607685 4.707047 3.572411 3.368916 17 C 3.388015 3.645963 4.652580 3.065015 3.934855 18 N 4.021622 4.019790 4.888681 3.174094 4.437788 6 7 8 9 10 6 C 0.000000 7 H 1.094466 0.000000 8 H 1.094484 1.772904 0.000000 9 H 1.106912 1.780416 1.780419 0.000000 10 C 2.412532 3.360458 2.650355 2.735449 0.000000 11 H 2.640778 3.632666 2.404590 3.057560 1.094595 12 H 3.358320 4.181778 3.633543 3.747215 1.093610 13 H 2.739732 3.746991 3.080222 2.598601 1.106952 14 C 3.972234 4.036030 4.038200 5.003384 3.665728 15 H 3.917570 4.113101 3.689154 4.964817 3.603432 16 H 3.911389 3.680185 4.104880 4.959651 4.183474 17 C 4.627705 4.846232 4.853400 5.516623 3.658751 18 N 5.399244 5.705341 5.714781 6.160369 4.038003 11 12 13 14 15 11 H 0.000000 12 H 1.773627 0.000000 13 H 1.780459 1.782970 0.000000 14 C 3.749676 3.483338 4.743074 0.000000 15 H 3.366252 3.563910 4.703291 1.081971 0.000000 16 H 4.374866 4.155867 5.190321 1.082050 1.865392 17 C 3.954733 3.080808 4.663549 1.389316 2.150952 18 N 4.465675 3.197547 4.905066 2.566350 3.251426 16 17 18 16 H 0.000000 17 C 2.149622 0.000000 18 N 3.250709 1.177050 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.073081 0.022952 -0.000147 2 6 0 0.991566 -0.808809 -1.196044 3 1 0 1.830065 -1.527242 -1.274125 4 1 0 0.055461 -1.374210 -1.190598 5 1 0 1.005432 -0.176012 -2.089059 6 6 0 2.262395 0.867665 -0.014451 7 1 0 2.257877 1.501975 -0.906351 8 1 0 2.268457 1.517174 0.866456 9 1 0 3.203452 0.284859 -0.015062 10 6 0 1.005882 -0.787500 1.211074 11 1 0 1.029399 -0.139102 2.092644 12 1 0 0.070332 -1.353631 1.226120 13 1 0 1.845715 -1.504042 1.292267 14 6 0 -1.673874 1.400799 -0.000460 15 1 0 -1.402393 1.878372 0.931679 16 1 0 -1.403073 1.876761 -0.933712 17 6 0 -2.311885 0.166644 -0.000740 18 7 0 -2.845257 -0.882622 0.000642 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8152877 1.2690979 1.1910421 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 286.7704703209 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= 160 RedAO= T EigKep= 1.42D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000714 0.000137 0.002804 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5081 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587777406 A.U. after 17 cycles NFock= 17 Conv=0.30D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7659, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000996248 -0.000331688 -0.000004941 2 6 0.000232634 0.000241940 0.000181624 3 1 -0.000241765 0.000130445 -0.000126157 4 1 -0.000106960 0.000099532 0.000202938 5 1 -0.000014463 0.000014145 -0.000014952 6 6 -0.001011695 -0.000504920 -0.000011666 7 1 -0.000071642 -0.000024659 -0.000098668 8 1 -0.000078780 -0.000028387 0.000089151 9 1 0.000056134 0.000229859 0.000001289 10 6 0.000207364 0.000218544 -0.000172686 11 1 -0.000017996 0.000011393 0.000008321 12 1 -0.000127995 0.000096914 -0.000196991 13 1 -0.000238490 0.000131169 0.000133770 14 6 -0.000986211 -0.003588244 -0.000292952 15 1 -0.000615006 -0.000224717 0.000404359 16 1 -0.000545245 -0.000124929 -0.000326808 17 6 0.001096421 0.001973422 0.000278131 18 7 0.001467446 0.001680182 -0.000053762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588244 RMS 0.000721938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004460774 RMS 0.000596147 Search for a local minimum. Step number 15 out of a maximum of 95 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 10 11 12 13 14 15 DE= -1.07D-04 DEPred=-2.69D-05 R= 3.97D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.4593D+00 4.4623D-01 Trust test= 3.97D+00 RLast= 1.49D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00230 0.00230 0.00515 Eigenvalues --- 0.00990 0.04043 0.04116 0.05288 0.05314 Eigenvalues --- 0.05320 0.05494 0.05635 0.05649 0.07780 Eigenvalues --- 0.08098 0.08393 0.09122 0.10338 0.12387 Eigenvalues --- 0.15306 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16027 0.16093 0.17245 Eigenvalues --- 0.17366 0.19721 0.30962 0.31703 0.31949 Eigenvalues --- 0.34425 0.34760 0.34769 0.34770 0.34799 Eigenvalues --- 0.34825 0.34843 0.34851 0.34874 0.35319 Eigenvalues --- 0.35932 0.80693 1.58428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.91099127D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73644 -2.43925 0.78408 0.92554 -0.00681 Iteration 1 RMS(Cart)= 0.02539873 RMS(Int)= 0.00027126 Iteration 2 RMS(Cart)= 0.00026071 RMS(Int)= 0.00019342 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75708 -0.00045 -0.00169 0.00006 -0.00164 2.75545 R2 2.75681 -0.00114 -0.00298 -0.00141 -0.00439 2.75242 R3 2.75693 -0.00041 -0.00178 0.00032 -0.00147 2.75546 R4 5.80740 -0.00051 -0.11006 -0.00427 -0.11433 5.69308 R5 2.09182 -0.00024 -0.00129 0.00029 -0.00099 2.09083 R6 2.06664 0.00006 0.00046 -0.00048 -0.00002 2.06662 R7 2.06845 0.00002 -0.00002 0.00016 0.00014 2.06859 R8 2.06824 0.00006 0.00024 0.00002 0.00026 2.06850 R9 2.06828 0.00005 0.00026 -0.00005 0.00021 2.06849 R10 2.09176 -0.00011 -0.00061 0.00023 -0.00039 2.09137 R11 2.06848 0.00001 -0.00001 0.00012 0.00011 2.06859 R12 2.06662 0.00008 0.00048 -0.00042 0.00005 2.06668 R13 2.09184 -0.00024 -0.00129 0.00030 -0.00099 2.09085 R14 2.04463 0.00007 0.00017 -0.00001 0.00016 2.04479 R15 2.04478 0.00005 0.00003 0.00000 0.00003 2.04481 R16 2.62543 -0.00446 -0.00770 -0.00020 -0.00790 2.61752 R17 2.22430 -0.00222 -0.00107 -0.00015 -0.00123 2.22308 A1 1.94724 0.00010 0.00679 -0.00154 0.00517 1.95241 A2 1.94040 0.00009 0.00255 0.00260 0.00568 1.94608 A3 1.77785 -0.00017 0.00001 -0.00093 -0.00056 1.77729 A4 1.94696 0.00014 0.00671 -0.00105 0.00563 1.95259 A5 2.05907 0.00001 -0.01767 0.00235 -0.01549 2.04358 A6 1.78031 -0.00021 -0.00035 -0.00114 -0.00110 1.77920 A7 1.96655 0.00034 0.00190 -0.00002 0.00188 1.96843 A8 1.91610 -0.00042 -0.00279 0.00033 -0.00246 1.91364 A9 1.91606 0.00001 -0.00064 0.00085 0.00021 1.91627 A10 1.88935 0.00004 0.00100 -0.00095 0.00004 1.88939 A11 1.88396 -0.00009 0.00064 -0.00061 0.00004 1.88400 A12 1.88998 0.00012 -0.00012 0.00039 0.00028 1.89026 A13 1.91794 -0.00018 -0.00139 0.00037 -0.00103 1.91691 A14 1.91797 -0.00019 -0.00132 0.00021 -0.00111 1.91686 A15 1.96951 0.00037 0.00329 -0.00058 0.00270 1.97221 A16 1.88808 0.00014 0.00041 0.00015 0.00056 1.88864 A17 1.88410 -0.00007 -0.00052 -0.00008 -0.00060 1.88350 A18 1.88409 -0.00007 -0.00052 -0.00005 -0.00057 1.88351 A19 1.91622 0.00000 -0.00061 0.00072 0.00011 1.91633 A20 1.91602 -0.00041 -0.00287 0.00045 -0.00242 1.91360 A21 1.96659 0.00035 0.00185 0.00014 0.00199 1.96858 A22 1.89015 0.00012 -0.00011 0.00029 0.00019 1.89033 A23 1.88396 -0.00010 0.00069 -0.00070 -0.00001 1.88395 A24 1.88907 0.00004 0.00106 -0.00094 0.00012 1.88920 A25 1.54432 0.00073 -0.00704 0.00456 -0.00254 1.54178 A26 1.54439 0.00073 -0.00667 0.00464 -0.00208 1.54231 A27 1.58300 0.00000 0.03196 -0.00206 0.02990 1.61291 A28 2.07842 0.00046 0.00531 -0.00008 0.00636 2.08478 A29 2.10307 -0.00027 -0.00399 0.00011 -0.00390 2.09917 A30 2.10076 -0.00012 -0.00198 0.00030 -0.00165 2.09910 A31 3.13583 -0.00043 -0.00504 0.00181 -0.00323 3.13260 A32 3.13764 -0.00001 -0.00184 0.00173 -0.00011 3.13754 D1 1.10664 0.00017 0.00605 0.00435 0.01034 1.11698 D2 -3.06939 0.00016 0.00662 0.00336 0.00993 -3.05946 D3 -0.99364 0.00006 0.00441 0.00455 0.00890 -0.98474 D4 -1.07891 -0.00016 -0.01035 0.00491 -0.00544 -1.08435 D5 1.02824 -0.00017 -0.00977 0.00392 -0.00586 1.02238 D6 3.10400 -0.00027 -0.01199 0.00511 -0.00688 3.09711 D7 -2.96416 0.00012 -0.01170 0.00574 -0.00590 -2.97006 D8 -0.85700 0.00011 -0.01113 0.00474 -0.00632 -0.86332 D9 1.21875 0.00001 -0.01334 0.00594 -0.00735 1.21141 D10 1.01304 -0.00012 -0.00608 -0.00228 -0.00847 1.00457 D11 3.08875 -0.00018 -0.00724 -0.00174 -0.00909 3.07966 D12 -1.09070 -0.00015 -0.00664 -0.00204 -0.00879 -1.09949 D13 -3.08824 0.00018 0.00810 -0.00081 0.00740 -3.08084 D14 -1.01253 0.00012 0.00695 -0.00027 0.00679 -1.00574 D15 1.09121 0.00015 0.00754 -0.00058 0.00708 1.09829 D16 -1.03606 0.00002 0.00076 -0.00149 -0.00073 -1.03680 D17 1.03965 -0.00004 -0.00040 -0.00095 -0.00135 1.03830 D18 -3.13980 -0.00001 0.00020 -0.00125 -0.00105 -3.14085 D19 -3.10313 0.00026 0.01085 -0.00367 0.00718 -3.09595 D20 -1.02713 0.00015 0.00860 -0.00259 0.00601 -1.02112 D21 1.07964 0.00015 0.00916 -0.00337 0.00579 1.08544 D22 0.99435 -0.00005 -0.00559 -0.00283 -0.00835 0.98600 D23 3.07034 -0.00015 -0.00784 -0.00175 -0.00952 3.06082 D24 -1.10607 -0.00016 -0.00728 -0.00253 -0.00974 -1.11580 D25 -1.21949 0.00000 0.01242 -0.00435 0.00801 -1.21148 D26 0.85651 -0.00011 0.01018 -0.00327 0.00684 0.86335 D27 2.96329 -0.00011 0.01074 -0.00405 0.00662 2.96991 D28 3.09560 -0.00023 -0.00146 0.00342 0.00212 3.09772 D29 -1.10798 0.00016 0.00639 0.00292 0.00871 -1.09927 D30 0.99265 0.00005 0.00352 0.00327 0.00655 0.99920 D31 -1.05000 -0.00023 -0.00324 0.00213 -0.00071 -1.05071 D32 1.02960 0.00016 0.00460 0.00163 0.00588 1.03548 D33 3.13024 0.00005 0.00173 0.00198 0.00372 3.13395 D34 1.08910 -0.00020 -0.00534 0.00131 -0.00343 1.08567 D35 -3.11448 0.00019 0.00250 0.00081 0.00316 -3.11132 D36 -1.01384 0.00007 -0.00037 0.00116 0.00099 -1.01285 Item Value Threshold Converged? Maximum Force 0.004461 0.000015 NO RMS Force 0.000596 0.000010 NO Maximum Displacement 0.092808 0.000060 NO RMS Displacement 0.025412 0.000040 NO Predicted change in Energy=-9.353925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.001735 -0.149170 0.000819 2 6 0 0.787377 -0.941295 -1.204461 3 1 0 1.494522 -1.787696 -1.292283 4 1 0 -0.229679 -1.343260 -1.204160 5 1 0 0.906790 -0.308782 -2.089860 6 6 0 2.305299 0.500563 -0.001807 7 1 0 2.402347 1.134706 -0.888714 8 1 0 2.405901 1.134626 0.884752 9 1 0 3.146747 -0.218300 -0.003530 10 6 0 0.792673 -0.942719 1.206104 11 1 0 0.914799 -0.311028 2.091721 12 1 0 -0.223994 -1.345735 1.209135 13 1 0 1.500837 -1.788628 1.290522 14 6 0 -1.422547 1.639374 0.003796 15 1 0 -1.076592 2.053865 0.941534 16 1 0 -1.071763 2.064480 -0.927389 17 6 0 -2.291056 0.560384 -0.004619 18 7 0 -3.019616 -0.363235 -0.011554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458119 0.000000 3 H 2.144695 1.106418 0.000000 4 H 2.096236 1.093607 1.782739 0.000000 5 H 2.098911 1.094653 1.780097 1.773745 0.000000 6 C 1.456516 2.414420 2.749330 3.357298 2.640233 7 H 2.097932 2.649077 3.086657 3.628689 2.400646 8 H 2.097892 3.360637 3.756335 4.177290 3.630300 9 H 2.146130 2.744373 2.617963 3.755968 3.062411 10 C 1.458129 2.410572 2.729197 2.648587 3.358315 11 H 2.098959 3.358316 3.737393 3.638429 4.181589 12 H 2.096237 2.647997 3.066874 2.413303 3.638312 13 H 2.144821 2.729823 2.582812 3.068628 3.737622 14 C 3.012647 3.606036 4.683366 3.431938 3.688430 15 H 3.171396 4.129244 5.134019 4.106303 4.324957 16 H 3.171942 3.545117 4.643084 3.521137 3.301270 17 C 3.368378 3.629243 4.637042 3.051563 3.915341 18 N 4.027063 4.031175 4.903753 3.188496 4.442858 6 7 8 9 10 6 C 0.000000 7 H 1.094604 0.000000 8 H 1.094597 1.773469 0.000000 9 H 1.106707 1.779974 1.779973 0.000000 10 C 2.414571 3.360805 2.649742 2.744023 0.000000 11 H 2.641029 3.631245 2.402098 3.062722 1.094652 12 H 3.357458 4.177467 3.629568 3.755471 1.093638 13 H 2.749122 3.756018 3.086941 2.617159 1.106429 14 C 3.897917 3.959934 3.960792 4.932489 3.608316 15 H 3.839248 4.037037 3.602219 4.887992 3.541704 16 H 3.834983 3.596584 4.030216 4.884714 4.131727 17 C 4.596745 4.810353 4.814783 5.493273 3.637932 18 N 5.394531 5.693058 5.699402 6.168071 4.043765 11 12 13 14 15 11 H 0.000000 12 H 1.773817 0.000000 13 H 1.780074 1.782644 0.000000 14 C 3.691434 3.435148 4.685406 0.000000 15 H 3.298680 3.515084 4.640009 1.082054 0.000000 16 H 4.324869 4.112544 5.136521 1.082068 1.868960 17 C 3.928295 3.062553 4.644749 1.385134 2.144904 18 N 4.461626 3.204822 4.915449 2.561505 3.244394 16 17 18 16 H 0.000000 17 C 2.144874 0.000000 18 N 3.244485 1.176401 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.066910 0.012080 0.000022 2 6 0 0.980744 -0.811065 -1.200444 3 1 0 1.814868 -1.532956 -1.285723 4 1 0 0.041751 -1.371638 -1.195210 5 1 0 0.995027 -0.172613 -2.089511 6 6 0 2.248739 0.863330 -0.009641 7 1 0 2.240683 1.499778 -0.900163 8 1 0 2.247510 1.510341 0.873262 9 1 0 3.195019 0.289436 -0.009870 10 6 0 0.990694 -0.797928 1.210071 11 1 0 1.011089 -0.149795 2.091985 12 1 0 0.052259 -1.359461 1.218040 13 1 0 1.826065 -1.518192 1.297022 14 6 0 -1.613877 1.386642 0.000191 15 1 0 -1.337484 1.856777 0.934761 16 1 0 -1.337913 1.857418 -0.934199 17 6 0 -2.297190 0.181785 -0.000108 18 7 0 -2.867415 -0.847177 -0.000137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8468110 1.2806668 1.2051137 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 287.6430363395 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= 160 RedAO= T EigKep= 1.40D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001364 0.000280 0.004157 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587857765 A.U. after 15 cycles NFock= 15 Conv=0.70D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7657 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7657, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000257400 -0.000120510 -0.000021806 2 6 -0.000071681 0.000091530 0.000280018 3 1 -0.000016518 -0.000010546 -0.000045546 4 1 -0.000098946 -0.000016288 -0.000001159 5 1 -0.000020134 -0.000003712 0.000068863 6 6 -0.000233775 -0.000007636 0.000026755 7 1 0.000039671 0.000009568 0.000016949 8 1 0.000053186 0.000015552 -0.000004537 9 1 0.000064293 0.000026866 -0.000003066 10 6 -0.000079626 0.000120672 -0.000287345 11 1 -0.000017245 0.000000929 -0.000063241 12 1 -0.000089687 -0.000000892 -0.000003692 13 1 -0.000014231 -0.000004882 0.000030159 14 6 0.000018728 -0.000950876 -0.000025570 15 1 -0.000161994 0.000110205 -0.000048498 16 1 -0.000161332 0.000111154 0.000057602 17 6 0.000315552 0.000632602 0.000031536 18 7 0.000216340 -0.000003736 -0.000007421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950876 RMS 0.000187991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821410 RMS 0.000146053 Search for a local minimum. Step number 16 out of a maximum of 95 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 9 10 11 12 13 14 15 16 DE= -8.04D-05 DEPred=-9.35D-05 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.4593D+00 3.8106D-01 Trust test= 8.59D-01 RLast= 1.27D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00228 0.00230 0.00230 0.00411 Eigenvalues --- 0.00769 0.03412 0.04159 0.05274 0.05305 Eigenvalues --- 0.05315 0.05488 0.05645 0.05656 0.07778 Eigenvalues --- 0.07998 0.08105 0.09244 0.10190 0.12489 Eigenvalues --- 0.15271 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16016 0.16049 0.16133 0.16638 Eigenvalues --- 0.17300 0.19497 0.30598 0.30967 0.32159 Eigenvalues --- 0.34425 0.34760 0.34769 0.34773 0.34805 Eigenvalues --- 0.34843 0.34846 0.34851 0.34895 0.35294 Eigenvalues --- 0.35939 0.56920 1.25359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.92856921D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89121 0.91737 -2.18368 1.13506 0.24004 Iteration 1 RMS(Cart)= 0.01978285 RMS(Int)= 0.00009988 Iteration 2 RMS(Cart)= 0.00010840 RMS(Int)= 0.00006162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75545 -0.00025 -0.00019 -0.00018 -0.00038 2.75507 R2 2.75242 -0.00005 -0.00034 -0.00011 -0.00045 2.75197 R3 2.75546 -0.00030 -0.00032 -0.00013 -0.00045 2.75501 R4 5.69308 -0.00024 -0.04360 0.00192 -0.04168 5.65140 R5 2.09083 0.00000 -0.00052 0.00026 -0.00026 2.09057 R6 2.06662 0.00010 0.00020 -0.00015 0.00005 2.06667 R7 2.06859 -0.00006 -0.00004 0.00001 -0.00004 2.06856 R8 2.06850 0.00000 0.00003 0.00003 0.00006 2.06856 R9 2.06849 0.00001 0.00006 0.00002 0.00008 2.06857 R10 2.09137 0.00003 -0.00028 0.00016 -0.00012 2.09125 R11 2.06859 -0.00005 -0.00003 -0.00001 -0.00003 2.06856 R12 2.06668 0.00008 0.00019 -0.00014 0.00005 2.06672 R13 2.09085 0.00000 -0.00052 0.00025 -0.00027 2.09058 R14 2.04479 -0.00005 0.00003 -0.00001 0.00002 2.04481 R15 2.04481 -0.00006 0.00001 -0.00002 -0.00002 2.04479 R16 2.61752 -0.00082 -0.00152 -0.00033 -0.00186 2.61567 R17 2.22308 -0.00013 -0.00057 0.00058 0.00002 2.22309 A1 1.95241 0.00010 0.00223 -0.00045 0.00178 1.95419 A2 1.94608 -0.00008 -0.00069 0.00069 0.00012 1.94620 A3 1.77729 -0.00008 -0.00760 -0.00078 -0.00824 1.76906 A4 1.95259 0.00008 0.00203 -0.00037 0.00168 1.95427 A5 2.04358 0.00004 0.00967 0.00199 0.01161 2.05519 A6 1.77920 -0.00009 -0.00749 -0.00108 -0.00842 1.77078 A7 1.96843 0.00009 0.00015 -0.00001 0.00014 1.96856 A8 1.91364 -0.00002 -0.00078 0.00031 -0.00047 1.91317 A9 1.91627 -0.00007 -0.00030 -0.00024 -0.00053 1.91574 A10 1.88939 -0.00002 0.00052 -0.00027 0.00025 1.88965 A11 1.88400 0.00000 0.00023 -0.00014 0.00009 1.88409 A12 1.89026 0.00001 0.00020 0.00036 0.00056 1.89082 A13 1.91691 0.00004 -0.00035 0.00030 -0.00005 1.91686 A14 1.91686 0.00005 -0.00029 0.00032 0.00003 1.91689 A15 1.97221 0.00007 0.00096 -0.00073 0.00023 1.97244 A16 1.88864 -0.00005 -0.00006 0.00013 0.00007 1.88871 A17 1.88350 -0.00006 -0.00013 -0.00001 -0.00014 1.88336 A18 1.88351 -0.00006 -0.00015 0.00002 -0.00014 1.88338 A19 1.91633 -0.00006 -0.00023 -0.00031 -0.00054 1.91579 A20 1.91360 -0.00003 -0.00088 0.00036 -0.00052 1.91308 A21 1.96858 0.00007 0.00008 0.00000 0.00008 1.96867 A22 1.89033 0.00002 0.00021 0.00033 0.00055 1.89088 A23 1.88395 0.00001 0.00030 -0.00017 0.00013 1.88408 A24 1.88920 0.00000 0.00055 -0.00020 0.00035 1.88954 A25 1.54178 0.00040 0.00447 0.00541 0.00987 1.55166 A26 1.54231 0.00040 0.00455 0.00546 0.01000 1.55231 A27 1.61291 -0.00044 -0.01067 -0.00272 -0.01339 1.59952 A28 2.08478 0.00001 0.00146 -0.00097 0.00089 2.08567 A29 2.09917 -0.00001 -0.00138 0.00062 -0.00065 2.09853 A30 2.09910 0.00001 -0.00079 0.00050 -0.00015 2.09895 A31 3.13260 -0.00036 -0.00208 -0.00125 -0.00333 3.12927 A32 3.13754 -0.00013 -0.00046 -0.00071 -0.00117 3.13636 D1 1.11698 0.00002 -0.00161 0.00279 0.00116 1.11814 D2 -3.05946 0.00004 -0.00140 0.00265 0.00124 -3.05822 D3 -0.98474 0.00001 -0.00180 0.00314 0.00132 -0.98341 D4 -1.08435 -0.00010 -0.00564 0.00309 -0.00257 -1.08693 D5 1.02238 -0.00008 -0.00543 0.00296 -0.00249 1.01990 D6 3.09711 -0.00011 -0.00584 0.00344 -0.00241 3.09470 D7 -2.97006 0.00006 0.00636 0.00444 0.01083 -2.95923 D8 -0.86332 0.00009 0.00657 0.00431 0.01091 -0.85241 D9 1.21141 0.00005 0.00616 0.00479 0.01099 1.22240 D10 1.00457 -0.00001 -0.00052 -0.00043 -0.00098 1.00359 D11 3.07966 -0.00001 -0.00098 0.00010 -0.00090 3.07876 D12 -1.09949 -0.00001 -0.00074 -0.00014 -0.00091 -1.10040 D13 -3.08084 0.00002 0.00205 -0.00015 0.00192 -3.07892 D14 -1.00574 0.00002 0.00158 0.00038 0.00199 -1.00375 D15 1.09829 0.00002 0.00182 0.00014 0.00199 1.10028 D16 -1.03680 0.00000 0.00078 -0.00046 0.00032 -1.03647 D17 1.03830 -0.00001 0.00032 0.00007 0.00039 1.03869 D18 -3.14085 0.00000 0.00056 -0.00017 0.00039 -3.14046 D19 -3.09595 0.00011 0.00449 -0.00287 0.00163 -3.09432 D20 -1.02112 0.00008 0.00408 -0.00243 0.00166 -1.01946 D21 1.08544 0.00010 0.00421 -0.00243 0.00179 1.08723 D22 0.98600 -0.00002 0.00035 -0.00253 -0.00215 0.98384 D23 3.06082 -0.00005 -0.00006 -0.00209 -0.00212 3.05870 D24 -1.11580 -0.00003 0.00007 -0.00209 -0.00199 -1.11779 D25 -1.21148 -0.00005 -0.00759 -0.00403 -0.01166 -1.22313 D26 0.86335 -0.00009 -0.00800 -0.00359 -0.01163 0.85172 D27 2.96991 -0.00006 -0.00787 -0.00359 -0.01150 2.95841 D28 3.09772 -0.00006 -0.00269 0.00270 0.00006 3.09779 D29 -1.09927 -0.00009 -0.00092 0.00119 0.00014 -1.09912 D30 0.99920 -0.00007 -0.00149 0.00188 0.00035 0.99955 D31 -1.05071 0.00003 0.00002 0.00269 0.00282 -1.04789 D32 1.03548 -0.00001 0.00179 0.00118 0.00290 1.03838 D33 3.13395 0.00002 0.00122 0.00188 0.00310 3.13705 D34 1.08567 0.00009 0.00265 0.00257 0.00534 1.09101 D35 -3.11132 0.00005 0.00442 0.00106 0.00542 -3.10590 D36 -1.01285 0.00008 0.00385 0.00175 0.00563 -1.00723 Item Value Threshold Converged? Maximum Force 0.000821 0.000015 NO RMS Force 0.000146 0.000010 NO Maximum Displacement 0.090055 0.000060 NO RMS Displacement 0.019792 0.000040 NO Predicted change in Energy=-2.641997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.000072 -0.140782 0.000536 2 6 0 0.776475 -0.929704 -1.204923 3 1 0 1.474479 -1.783353 -1.293995 4 1 0 -0.244883 -1.320686 -1.203647 5 1 0 0.902083 -0.297482 -2.089650 6 6 0 2.309045 0.497450 -0.001118 7 1 0 2.411942 1.131310 -0.887605 8 1 0 2.414861 1.129998 0.885966 9 1 0 3.144305 -0.228496 -0.003039 10 6 0 0.780381 -0.931689 1.205380 11 1 0 0.908460 -0.300880 2.090761 12 1 0 -0.240878 -1.323000 1.206461 13 1 0 1.478823 -1.785338 1.291026 14 6 0 -1.411569 1.627728 0.002846 15 1 0 -1.074301 2.051404 0.939658 16 1 0 -1.071741 2.058525 -0.929774 17 6 0 -2.261811 0.535510 -0.002188 18 7 0 -2.971960 -0.402365 -0.006690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457919 0.000000 3 H 2.144508 1.106282 0.000000 4 H 2.095745 1.093636 1.782815 0.000000 5 H 2.098341 1.094634 1.780033 1.774114 0.000000 6 C 1.456280 2.415510 2.751380 3.357714 2.640724 7 H 2.097711 2.650137 3.088568 3.629172 2.401256 8 H 2.097736 3.361324 3.758213 4.176910 3.630493 9 H 2.146029 2.746422 2.621538 3.757783 3.063700 10 C 1.457891 2.410307 2.730198 2.646866 3.357715 11 H 2.098348 3.357734 3.738272 3.636390 4.180417 12 H 2.095675 2.646595 3.067028 2.410113 3.636261 13 H 2.144559 2.730415 2.585026 3.067647 3.738357 14 C 2.990592 3.575850 4.652585 3.392628 3.665782 15 H 3.160798 4.112372 5.117699 4.080770 4.312779 16 H 3.161461 3.524361 4.623410 3.489666 3.285127 17 C 3.331255 3.581146 4.583204 2.992819 3.880928 18 N 3.980643 3.970468 4.830643 3.116564 4.399766 6 7 8 9 10 6 C 0.000000 7 H 1.094635 0.000000 8 H 1.094638 1.773573 0.000000 9 H 1.106644 1.779855 1.779866 0.000000 10 C 2.415551 3.361330 2.650302 2.746432 0.000000 11 H 2.641009 3.630743 2.401706 3.064024 1.094634 12 H 3.357737 4.176866 3.629445 3.757698 1.093662 13 H 2.751368 3.758189 3.088596 2.621487 1.106288 14 C 3.888510 3.957092 3.958435 4.919511 3.577897 15 H 3.840164 4.042196 3.609172 4.887049 3.522683 16 H 3.837846 3.605212 4.039240 4.885114 4.114683 17 C 4.571014 4.794050 4.797238 5.459835 3.586897 18 N 5.357118 5.666973 5.671227 6.118737 3.978613 11 12 13 14 15 11 H 0.000000 12 H 1.774174 0.000000 13 H 1.780030 1.782773 0.000000 14 C 3.668985 3.394997 4.654331 0.000000 15 H 3.284755 3.486026 4.621957 1.082066 0.000000 16 H 4.314119 4.085162 5.119825 1.082058 1.869447 17 C 3.889808 2.999844 4.588146 1.384152 2.143639 18 N 4.412172 3.126997 4.837990 2.560505 3.243095 16 17 18 16 H 0.000000 17 C 2.143889 0.000000 18 N 3.243285 1.176410 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.056483 0.014201 0.000071 2 6 0 0.954277 -0.803529 -1.202593 3 1 0 1.773943 -1.541333 -1.290077 4 1 0 0.004298 -1.345344 -1.198548 5 1 0 0.981320 -0.162479 -2.089468 6 6 0 2.253110 0.844144 -0.005557 7 1 0 2.257455 1.483352 -0.894163 8 1 0 2.262370 1.488351 0.879396 9 1 0 3.189093 0.253725 -0.006497 10 6 0 0.960928 -0.796943 1.207696 11 1 0 0.992454 -0.151074 2.090919 12 1 0 0.011096 -1.339070 1.211547 13 1 0 1.781206 -1.534105 1.294929 14 6 0 -1.596150 1.395208 0.000562 15 1 0 -1.326302 1.868354 0.935539 16 1 0 -1.326785 1.869613 -0.933908 17 6 0 -2.270321 0.186337 0.000212 18 7 0 -2.829513 -0.848673 -0.000297 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8564978 1.3033978 1.2261212 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.5973265914 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001082 0.000218 0.002453 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7657 S= 0.5078 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587878641 A.U. after 16 cycles NFock= 16 Conv=0.39D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000147242 -0.000224668 -0.000019969 2 6 -0.000023466 0.000127138 0.000150657 3 1 0.000015527 -0.000036381 -0.000018032 4 1 -0.000008167 -0.000027886 -0.000034414 5 1 -0.000015780 -0.000032484 0.000008445 6 6 -0.000181362 0.000069866 0.000008061 7 1 0.000032639 0.000002033 0.000032313 8 1 0.000033132 0.000001501 -0.000030874 9 1 0.000044384 -0.000013641 0.000000452 10 6 -0.000046460 0.000132581 -0.000148517 11 1 -0.000016133 -0.000031191 -0.000006017 12 1 -0.000000204 -0.000023519 0.000036683 13 1 0.000016821 -0.000033857 0.000012909 14 6 0.000271098 -0.000246917 0.000043074 15 1 -0.000084168 0.000159272 -0.000111762 16 1 -0.000097479 0.000140881 0.000099404 17 6 -0.000126427 0.000080249 -0.000033353 18 7 0.000038802 -0.000042977 0.000010940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271098 RMS 0.000091841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332697 RMS 0.000063556 Search for a local minimum. Step number 17 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 DE= -2.09D-05 DEPred=-2.64D-05 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 3.4593D+00 1.7360D-01 Trust test= 7.90D-01 RLast= 5.79D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00228 0.00230 0.00230 0.00403 Eigenvalues --- 0.01293 0.03303 0.04097 0.05273 0.05307 Eigenvalues --- 0.05313 0.05482 0.05650 0.05659 0.07780 Eigenvalues --- 0.07791 0.08156 0.09312 0.10180 0.11551 Eigenvalues --- 0.15327 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16032 0.16137 0.16501 Eigenvalues --- 0.17314 0.19266 0.30284 0.30966 0.32186 Eigenvalues --- 0.34424 0.34760 0.34769 0.34774 0.34804 Eigenvalues --- 0.34843 0.34844 0.34851 0.34894 0.35305 Eigenvalues --- 0.35942 0.54917 1.24320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.48775778D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57051 -0.88421 -0.04604 0.38291 -0.02317 Iteration 1 RMS(Cart)= 0.00872674 RMS(Int)= 0.00006400 Iteration 2 RMS(Cart)= 0.00002194 RMS(Int)= 0.00006220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75507 -0.00010 -0.00021 -0.00012 -0.00033 2.75474 R2 2.75197 -0.00004 0.00043 -0.00063 -0.00020 2.75177 R3 2.75501 -0.00010 -0.00027 -0.00001 -0.00028 2.75473 R4 5.65140 0.00005 0.01179 0.00476 0.01655 5.66795 R5 2.09057 0.00004 0.00014 0.00004 0.00018 2.09075 R6 2.06667 0.00002 0.00009 -0.00006 0.00002 2.06670 R7 2.06856 -0.00003 -0.00009 0.00002 -0.00007 2.06849 R8 2.06856 -0.00002 -0.00001 -0.00006 -0.00007 2.06849 R9 2.06857 -0.00002 0.00001 -0.00009 -0.00009 2.06848 R10 2.09125 0.00004 0.00011 0.00005 0.00016 2.09141 R11 2.06856 -0.00002 -0.00007 0.00001 -0.00006 2.06850 R12 2.06672 0.00001 0.00007 -0.00007 0.00000 2.06672 R13 2.09058 0.00004 0.00014 0.00004 0.00018 2.09076 R14 2.04481 -0.00006 -0.00003 -0.00009 -0.00011 2.04469 R15 2.04479 -0.00006 -0.00004 -0.00007 -0.00010 2.04469 R16 2.61567 0.00003 -0.00030 0.00014 -0.00015 2.61551 R17 2.22309 0.00001 0.00038 -0.00036 0.00002 2.22311 A1 1.95419 0.00003 0.00033 -0.00037 -0.00012 1.95407 A2 1.94620 -0.00004 -0.00033 0.00040 0.00028 1.94647 A3 1.76906 0.00002 0.00366 -0.00030 0.00345 1.77250 A4 1.95427 0.00003 0.00019 -0.00024 -0.00014 1.95413 A5 2.05519 -0.00006 -0.00703 0.00095 -0.00612 2.04907 A6 1.77078 0.00001 0.00346 -0.00040 0.00315 1.77393 A7 1.96856 0.00001 0.00013 -0.00011 0.00002 1.96858 A8 1.91317 0.00005 0.00022 0.00008 0.00030 1.91347 A9 1.91574 0.00002 -0.00036 0.00064 0.00028 1.91603 A10 1.88965 -0.00003 0.00000 -0.00035 -0.00034 1.88930 A11 1.88409 -0.00002 0.00007 -0.00019 -0.00012 1.88397 A12 1.89082 -0.00003 -0.00008 -0.00008 -0.00016 1.89066 A13 1.91686 0.00004 0.00012 0.00005 0.00016 1.91702 A14 1.91689 0.00004 0.00018 -0.00007 0.00010 1.91699 A15 1.97244 0.00001 -0.00014 0.00023 0.00009 1.97253 A16 1.88871 -0.00004 -0.00001 -0.00009 -0.00010 1.88861 A17 1.88336 -0.00003 -0.00007 -0.00005 -0.00013 1.88323 A18 1.88338 -0.00003 -0.00007 -0.00007 -0.00014 1.88323 A19 1.91579 0.00002 -0.00035 0.00063 0.00028 1.91606 A20 1.91308 0.00005 0.00021 0.00016 0.00037 1.91345 A21 1.96867 0.00000 0.00007 -0.00009 -0.00002 1.96864 A22 1.89088 -0.00004 -0.00006 -0.00012 -0.00018 1.89070 A23 1.88408 -0.00002 0.00009 -0.00022 -0.00013 1.88395 A24 1.88954 -0.00003 0.00004 -0.00038 -0.00034 1.88920 A25 1.55166 0.00033 -0.00167 0.00269 0.00100 1.55266 A26 1.55231 0.00033 -0.00167 0.00266 0.00098 1.55328 A27 1.59952 0.00011 0.00873 -0.00230 0.00643 1.60595 A28 2.08567 -0.00006 -0.00090 -0.00022 -0.00094 2.08473 A29 2.09853 0.00005 0.00058 0.00018 0.00062 2.09915 A30 2.09895 0.00003 0.00043 0.00008 0.00037 2.09931 A31 3.12927 -0.00011 -0.00065 0.00038 -0.00027 3.12900 A32 3.13636 -0.00007 -0.00062 0.00047 -0.00015 3.13621 D1 1.11814 0.00002 -0.00030 -0.00071 -0.00102 1.11712 D2 -3.05822 0.00002 -0.00005 -0.00117 -0.00123 -3.05945 D3 -0.98341 0.00002 -0.00023 -0.00084 -0.00108 -0.98449 D4 -1.08693 -0.00001 -0.00057 -0.00041 -0.00096 -1.08788 D5 1.01990 -0.00001 -0.00032 -0.00087 -0.00117 1.01872 D6 3.09470 -0.00001 -0.00050 -0.00054 -0.00102 3.09369 D7 -2.95923 -0.00002 -0.00629 0.00004 -0.00625 -2.96548 D8 -0.85241 -0.00002 -0.00604 -0.00042 -0.00646 -0.85887 D9 1.22240 -0.00001 -0.00622 -0.00008 -0.00630 1.21609 D10 1.00359 0.00001 0.00037 -0.00056 -0.00025 1.00334 D11 3.07876 0.00001 0.00054 -0.00069 -0.00021 3.07855 D12 -1.10040 0.00001 0.00047 -0.00068 -0.00026 -1.10066 D13 -3.07892 0.00000 0.00036 -0.00051 -0.00009 -3.07901 D14 -1.00375 0.00000 0.00053 -0.00064 -0.00005 -1.00380 D15 1.10028 0.00000 0.00047 -0.00063 -0.00010 1.10018 D16 -1.03647 -0.00001 0.00017 -0.00055 -0.00038 -1.03685 D17 1.03869 0.00000 0.00034 -0.00068 -0.00034 1.03835 D18 -3.14046 -0.00001 0.00028 -0.00067 -0.00039 -3.14085 D19 -3.09432 0.00001 0.00025 0.00098 0.00121 -3.09311 D20 -1.01946 0.00001 0.00009 0.00130 0.00138 -1.01808 D21 1.08723 0.00001 0.00033 0.00088 0.00119 1.08842 D22 0.98384 -0.00003 -0.00010 0.00135 0.00126 0.98510 D23 3.05870 -0.00002 -0.00026 0.00167 0.00143 3.06013 D24 -1.11779 -0.00002 -0.00001 0.00124 0.00125 -1.11655 D25 -1.22313 0.00002 0.00610 0.00059 0.00669 -1.21644 D26 0.85172 0.00002 0.00595 0.00091 0.00686 0.85858 D27 2.95841 0.00002 0.00619 0.00049 0.00668 2.96509 D28 3.09779 0.00003 0.00121 0.00101 0.00220 3.09999 D29 -1.09912 -0.00006 0.00081 0.00062 0.00119 -1.09793 D30 0.99955 -0.00002 0.00093 0.00077 0.00157 1.00112 D31 -1.04789 0.00005 0.00015 0.00086 0.00112 -1.04677 D32 1.03838 -0.00003 -0.00025 0.00047 0.00012 1.03850 D33 3.13705 0.00000 -0.00012 0.00062 0.00049 3.13755 D34 1.09101 0.00006 -0.00124 0.00080 -0.00021 1.09080 D35 -3.10590 -0.00002 -0.00164 0.00041 -0.00121 -3.10711 D36 -1.00723 0.00001 -0.00152 0.00056 -0.00083 -1.00806 Item Value Threshold Converged? Maximum Force 0.000333 0.000015 NO RMS Force 0.000064 0.000010 NO Maximum Displacement 0.035585 0.000060 NO RMS Displacement 0.008726 0.000040 NO Predicted change in Energy=-2.400662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.001394 -0.145509 0.000394 2 6 0 0.781664 -0.935183 -1.205074 3 1 0 1.484264 -1.785125 -1.294645 4 1 0 -0.237465 -1.331974 -1.203758 5 1 0 0.903461 -0.302292 -2.089813 6 6 0 2.307406 0.498523 -0.001046 7 1 0 2.407838 1.132736 -0.887515 8 1 0 2.410298 1.131636 0.885923 9 1 0 3.146033 -0.223661 -0.002655 10 6 0 0.785208 -0.937182 1.205189 11 1 0 0.909019 -0.305658 2.090627 12 1 0 -0.233727 -1.334508 1.205878 13 1 0 1.488392 -1.786972 1.291614 14 6 0 -1.414384 1.632161 0.002882 15 1 0 -1.076746 2.056578 0.939155 16 1 0 -1.074709 2.063098 -0.929666 17 6 0 -2.273372 0.546910 -0.001725 18 7 0 -2.990791 -0.385428 -0.005760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457745 0.000000 3 H 2.144442 1.106378 0.000000 4 H 2.095819 1.093649 1.782682 0.000000 5 H 2.098366 1.094599 1.780005 1.773992 0.000000 6 C 1.456174 2.415178 2.750638 3.357618 2.641082 7 H 2.097707 2.649825 3.087500 3.629384 2.401661 8 H 2.097682 3.361020 3.757647 4.176935 3.630663 9 H 2.146064 2.746328 2.620856 3.757534 3.064562 10 C 1.457742 2.410267 2.730725 2.646648 3.357694 11 H 2.098393 3.357703 3.738957 3.636032 4.180445 12 H 2.095813 2.646350 3.067110 2.409641 3.635966 13 H 2.144485 2.731018 2.586263 3.067977 3.739046 14 C 2.999351 3.587902 4.665145 3.409871 3.673403 15 H 3.170036 4.123353 5.129066 4.096188 4.319738 16 H 3.170672 3.537182 4.635771 3.507509 3.294567 17 C 3.347169 3.602484 4.607587 3.019935 3.895321 18 N 3.999393 3.996498 4.862766 3.148326 4.417622 6 7 8 9 10 6 C 0.000000 7 H 1.094596 0.000000 8 H 1.094592 1.773439 0.000000 9 H 1.106729 1.779809 1.779805 0.000000 10 C 2.415230 3.361085 2.650068 2.746178 0.000000 11 H 2.641456 3.631083 2.402284 3.064765 1.094602 12 H 3.357681 4.177014 3.629753 3.757301 1.093662 13 H 2.750498 3.757483 3.087519 2.620467 1.106382 14 C 3.890613 3.956212 3.957080 4.923567 3.589606 15 H 3.842395 4.041353 3.608023 4.890640 3.535569 16 H 3.840434 3.604925 4.038473 4.889098 4.125358 17 C 4.581033 4.800160 4.802768 5.473913 3.607503 18 N 5.371432 5.676927 5.680523 6.138956 4.003623 11 12 13 14 15 11 H 0.000000 12 H 1.774029 0.000000 13 H 1.779996 1.782629 0.000000 14 C 3.675871 3.412078 4.666628 0.000000 15 H 3.293830 3.504467 4.634333 1.082006 0.000000 16 H 4.320690 4.100186 5.130947 1.082003 1.868834 17 C 3.902874 3.026250 4.612006 1.384070 2.143890 18 N 4.428286 3.157566 4.869351 2.560430 3.243428 16 17 18 16 H 0.000000 17 C 2.143989 0.000000 18 N 3.243494 1.176419 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.061176 0.012815 0.000047 2 6 0 0.966657 -0.805227 -1.202822 3 1 0 1.793462 -1.535105 -1.290818 4 1 0 0.022125 -1.356511 -1.199026 5 1 0 0.987248 -0.163813 -2.089565 6 6 0 2.250393 0.853160 -0.004967 7 1 0 2.249674 1.492534 -0.893416 8 1 0 2.253735 1.497312 0.880012 9 1 0 3.191644 0.271013 -0.005552 10 6 0 0.972451 -0.799200 1.207430 11 1 0 0.996702 -0.153351 2.090857 12 1 0 0.028195 -1.350983 1.210600 13 1 0 1.799954 -1.528293 1.295427 14 6 0 -1.602888 1.390809 0.000467 15 1 0 -1.335011 1.865697 0.935057 16 1 0 -1.335555 1.866681 -0.933776 17 6 0 -2.281584 0.184566 0.000145 18 7 0 -2.844368 -0.848505 -0.000235 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8515560 1.2942639 1.2175393 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.2111183574 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= 160 RedAO= T EigKep= 1.40D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000096 0.000052 -0.001170 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587877441 A.U. after 15 cycles NFock= 15 Conv=0.46D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000051298 -0.000063214 -0.000013688 2 6 -0.000013544 0.000017538 0.000129763 3 1 -0.000000011 -0.000021583 -0.000025596 4 1 -0.000042651 0.000011339 -0.000021741 5 1 -0.000014972 -0.000006770 0.000005531 6 6 -0.000098498 0.000019509 0.000012584 7 1 0.000020815 0.000014704 0.000006271 8 1 0.000027383 0.000018613 -0.000000848 9 1 0.000023250 -0.000001680 -0.000001497 10 6 -0.000017985 0.000032449 -0.000131330 11 1 -0.000013718 -0.000005088 -0.000004245 12 1 -0.000041422 0.000017830 0.000018259 13 1 0.000000610 -0.000020352 0.000020307 14 6 0.000117319 -0.000039651 0.000019955 15 1 -0.000021683 0.000062613 -0.000023322 16 1 -0.000026585 0.000055496 0.000017432 17 6 0.000006081 -0.000048579 -0.000013073 18 7 0.000044314 -0.000043174 0.000005239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131330 RMS 0.000041676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395877 RMS 0.000055918 Search for a local minimum. Step number 18 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 DE= 1.20D-06 DEPred=-2.40D-06 R=-5.00D-01 Trust test=-5.00D-01 RLast= 2.58D-02 DXMaxT set to 1.03D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00234 0.00392 Eigenvalues --- 0.01443 0.03002 0.04111 0.04864 0.05272 Eigenvalues --- 0.05306 0.05361 0.05593 0.05647 0.05669 Eigenvalues --- 0.07777 0.08041 0.09379 0.10148 0.10256 Eigenvalues --- 0.15287 0.15883 0.15982 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16016 0.16057 0.16432 Eigenvalues --- 0.17036 0.19885 0.29633 0.30967 0.32427 Eigenvalues --- 0.34424 0.34760 0.34768 0.34769 0.34810 Eigenvalues --- 0.34842 0.34844 0.34851 0.34917 0.35228 Eigenvalues --- 0.35960 0.54359 1.24364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.26999245D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31621 0.36714 -0.83073 0.12980 0.01758 Iteration 1 RMS(Cart)= 0.01157719 RMS(Int)= 0.00005653 Iteration 2 RMS(Cart)= 0.00006874 RMS(Int)= 0.00002522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75474 -0.00006 -0.00015 0.00000 -0.00014 2.75460 R2 2.75177 0.00000 0.00024 -0.00039 -0.00014 2.75163 R3 2.75473 -0.00008 -0.00020 0.00006 -0.00014 2.75459 R4 5.66795 -0.00010 -0.00645 0.00469 -0.00176 5.66619 R5 2.09075 0.00002 0.00003 0.00007 0.00009 2.09085 R6 2.06670 0.00004 0.00005 -0.00007 -0.00002 2.06668 R7 2.06849 -0.00001 -0.00007 0.00007 0.00000 2.06849 R8 2.06849 0.00001 -0.00002 0.00002 0.00000 2.06848 R9 2.06848 0.00001 0.00000 0.00001 0.00000 2.06848 R10 2.09141 0.00002 0.00003 0.00005 0.00008 2.09150 R11 2.06850 -0.00001 -0.00006 0.00006 0.00000 2.06850 R12 2.06672 0.00003 0.00003 -0.00005 -0.00003 2.06669 R13 2.09076 0.00002 0.00002 0.00007 0.00009 2.09085 R14 2.04469 0.00000 -0.00004 0.00004 0.00000 2.04469 R15 2.04469 0.00000 -0.00005 0.00006 0.00001 2.04470 R16 2.61551 0.00004 -0.00024 0.00027 0.00003 2.61555 R17 2.22311 0.00001 0.00020 -0.00023 -0.00004 2.22307 A1 1.95407 0.00004 0.00046 -0.00002 0.00046 1.95453 A2 1.94647 -0.00004 -0.00060 0.00043 -0.00018 1.94630 A3 1.77250 -0.00002 -0.00405 -0.00021 -0.00428 1.76823 A4 1.95413 0.00004 0.00033 0.00007 0.00042 1.95455 A5 2.04907 0.00000 0.00735 0.00012 0.00747 2.05654 A6 1.77393 -0.00003 -0.00420 -0.00041 -0.00462 1.76932 A7 1.96858 0.00005 -0.00014 0.00021 0.00006 1.96864 A8 1.91347 0.00000 0.00012 -0.00012 0.00000 1.91347 A9 1.91603 -0.00001 -0.00031 0.00030 0.00000 1.91602 A10 1.88930 -0.00001 0.00005 -0.00008 -0.00002 1.88928 A11 1.88397 -0.00001 0.00002 -0.00008 -0.00006 1.88392 A12 1.89066 -0.00002 0.00028 -0.00025 0.00002 1.89069 A13 1.91702 0.00002 0.00016 -0.00003 0.00012 1.91714 A14 1.91699 0.00003 0.00020 -0.00006 0.00014 1.91713 A15 1.97253 0.00001 -0.00018 0.00013 -0.00005 1.97247 A16 1.88861 -0.00003 -0.00006 -0.00008 -0.00014 1.88847 A17 1.88323 -0.00002 -0.00006 0.00002 -0.00004 1.88320 A18 1.88323 -0.00002 -0.00006 0.00002 -0.00004 1.88319 A19 1.91606 -0.00001 -0.00030 0.00028 -0.00002 1.91604 A20 1.91345 -0.00001 0.00011 -0.00011 -0.00001 1.91345 A21 1.96864 0.00004 -0.00021 0.00025 0.00004 1.96868 A22 1.89070 -0.00002 0.00027 -0.00028 0.00000 1.89070 A23 1.88395 -0.00001 0.00005 -0.00009 -0.00004 1.88391 A24 1.88920 0.00000 0.00011 -0.00008 0.00003 1.88923 A25 1.55266 0.00011 0.00703 0.00180 0.00884 1.56150 A26 1.55328 0.00011 0.00704 0.00179 0.00883 1.56212 A27 1.60595 -0.00040 -0.01023 -0.00220 -0.01242 1.59352 A28 2.08473 -0.00002 -0.00060 0.00001 -0.00072 2.08401 A29 2.09915 0.00001 0.00031 0.00003 0.00041 2.09956 A30 2.09931 0.00001 0.00025 -0.00003 0.00029 2.09961 A31 3.12900 -0.00012 -0.00187 0.00049 -0.00138 3.12762 A32 3.13621 -0.00007 -0.00083 0.00017 -0.00067 3.13554 D1 1.11712 0.00001 -0.00094 0.00296 0.00202 1.11914 D2 -3.05945 0.00003 -0.00089 0.00291 0.00203 -3.05743 D3 -0.98449 0.00001 -0.00066 0.00271 0.00205 -0.98244 D4 -1.08788 -0.00004 -0.00130 0.00254 0.00123 -1.08665 D5 1.01872 -0.00002 -0.00125 0.00249 0.00124 1.01997 D6 3.09369 -0.00004 -0.00102 0.00229 0.00127 3.09495 D7 -2.96548 0.00002 0.00558 0.00295 0.00853 -2.95695 D8 -0.85887 0.00004 0.00563 0.00291 0.00853 -0.85034 D9 1.21609 0.00002 0.00586 0.00270 0.00856 1.22465 D10 1.00334 0.00000 0.00041 -0.00055 -0.00013 1.00321 D11 3.07855 0.00000 0.00056 -0.00071 -0.00014 3.07840 D12 -1.10066 0.00000 0.00050 -0.00064 -0.00013 -1.10079 D13 -3.07901 0.00001 0.00027 0.00007 0.00033 -3.07867 D14 -1.00380 0.00001 0.00042 -0.00009 0.00032 -1.00348 D15 1.10018 0.00001 0.00036 -0.00002 0.00033 1.10051 D16 -1.03685 0.00000 0.00020 -0.00034 -0.00014 -1.03699 D17 1.03835 -0.00001 0.00035 -0.00050 -0.00015 1.03820 D18 -3.14085 0.00000 0.00029 -0.00043 -0.00014 -3.14100 D19 -3.09311 0.00004 0.00052 -0.00217 -0.00165 -3.09476 D20 -1.01808 0.00002 0.00074 -0.00241 -0.00167 -1.01976 D21 1.08842 0.00003 0.00081 -0.00242 -0.00161 1.08681 D22 0.98510 -0.00001 0.00008 -0.00255 -0.00246 0.98264 D23 3.06013 -0.00004 0.00030 -0.00278 -0.00248 3.05765 D24 -1.11655 -0.00002 0.00037 -0.00279 -0.00242 -1.11897 D25 -1.21644 -0.00001 -0.00626 -0.00246 -0.00873 -1.22517 D26 0.85858 -0.00004 -0.00604 -0.00270 -0.00874 0.84984 D27 2.96509 -0.00002 -0.00598 -0.00271 -0.00869 2.95640 D28 3.09999 -0.00001 0.00052 0.00109 0.00155 3.10154 D29 -1.09793 -0.00004 -0.00063 0.00099 0.00043 -1.09750 D30 1.00112 -0.00003 -0.00009 0.00101 0.00093 1.00205 D31 -1.04677 0.00002 0.00230 0.00098 0.00322 -1.04356 D32 1.03850 -0.00001 0.00115 0.00088 0.00209 1.04059 D33 3.13755 0.00000 0.00169 0.00090 0.00259 3.14014 D34 1.09080 0.00004 0.00382 0.00083 0.00458 1.09538 D35 -3.10711 0.00001 0.00267 0.00073 0.00345 -3.10366 D36 -1.00806 0.00003 0.00322 0.00075 0.00395 -1.00411 Item Value Threshold Converged? Maximum Force 0.000396 0.000015 NO RMS Force 0.000056 0.000010 NO Maximum Displacement 0.054052 0.000060 NO RMS Displacement 0.011579 0.000040 NO Predicted change in Energy=-4.073807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.002180 -0.141759 0.000098 2 6 0 0.777824 -0.929780 -1.205509 3 1 0 1.473988 -1.785152 -1.294257 4 1 0 -0.244315 -1.318729 -1.205362 5 1 0 0.905545 -0.297917 -2.090148 6 6 0 2.311832 0.494662 -0.000483 7 1 0 2.416515 1.128577 -0.886671 8 1 0 2.418072 1.126957 0.886676 9 1 0 3.146256 -0.232442 -0.001877 10 6 0 0.780074 -0.932272 1.204486 11 1 0 0.909250 -0.302215 2.090202 12 1 0 -0.242006 -1.321391 1.205320 13 1 0 1.476490 -1.787744 1.290276 14 6 0 -1.415821 1.631315 0.002255 15 1 0 -1.085210 2.064031 0.937236 16 1 0 -1.085270 2.067351 -0.931207 17 6 0 -2.259435 0.534041 0.000370 18 7 0 -2.962188 -0.409385 -0.001400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457670 0.000000 3 H 2.144458 1.106428 0.000000 4 H 2.095744 1.093640 1.782700 0.000000 5 H 2.098298 1.094600 1.780010 1.774001 0.000000 6 C 1.456098 2.415431 2.751979 3.357679 2.640554 7 H 2.097727 2.650245 3.089384 3.629171 2.401306 8 H 2.097716 3.361223 3.758742 4.176878 3.630356 9 H 2.145994 2.746722 2.622525 3.758240 3.063649 10 C 1.457667 2.409997 2.729952 2.646902 3.357493 11 H 2.098313 3.357502 3.737994 3.636586 4.180354 12 H 2.095731 2.646792 3.067180 2.410685 3.636548 13 H 2.144481 2.730051 2.584536 3.067467 3.738025 14 C 2.998420 3.581895 4.658775 3.396104 3.672714 15 H 3.178197 4.126155 5.132764 4.091564 4.325155 16 H 3.178827 3.539654 4.639330 3.499700 3.301664 17 C 3.330891 3.580762 4.581830 2.991197 3.883236 18 N 3.973391 3.963379 4.821190 3.108579 4.397118 6 7 8 9 10 6 C 0.000000 7 H 1.094594 0.000000 8 H 1.094593 1.773348 0.000000 9 H 1.106772 1.779818 1.779815 0.000000 10 C 2.415445 3.361246 2.650371 2.746614 0.000000 11 H 2.640684 3.630536 2.401574 3.063635 1.094601 12 H 3.357693 4.176901 3.629320 3.758118 1.093646 13 H 2.751951 3.758680 3.089491 2.622355 1.106430 14 C 3.897099 3.966073 3.966776 4.928098 3.583196 15 H 3.857737 4.057560 3.626797 4.905204 3.539568 16 H 3.857447 3.625711 4.057394 4.904948 4.127764 17 C 4.571437 4.796335 4.797517 5.459762 3.583098 18 N 5.350943 5.663874 5.665353 6.111006 3.966371 11 12 13 14 15 11 H 0.000000 12 H 1.774015 0.000000 13 H 1.780011 1.782675 0.000000 14 C 3.674781 3.397599 4.659874 0.000000 15 H 3.302473 3.499135 4.639302 1.082006 0.000000 16 H 4.326877 4.093826 5.134137 1.082009 1.868446 17 C 3.886810 2.994087 4.583850 1.384087 2.144153 18 N 4.401627 3.112446 4.823916 2.560414 3.243743 16 17 18 16 H 0.000000 17 C 2.144187 0.000000 18 N 3.243698 1.176400 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.057093 0.015275 0.000086 2 6 0 0.955942 -0.799114 -1.204630 3 1 0 1.774813 -1.537961 -1.292601 4 1 0 0.005372 -1.339913 -1.203862 5 1 0 0.985425 -0.156113 -2.089972 6 6 0 2.253916 0.844633 -0.001441 7 1 0 2.260318 1.486134 -0.888330 8 1 0 2.262165 1.486706 0.885017 9 1 0 3.189789 0.253798 -0.002223 10 6 0 0.958630 -0.798604 1.205365 11 1 0 0.989887 -0.155234 2.090379 12 1 0 0.008144 -1.339562 1.206821 13 1 0 1.777770 -1.537321 1.291933 14 6 0 -1.603781 1.397399 0.000826 15 1 0 -1.343259 1.876635 0.935276 16 1 0 -1.343890 1.877868 -0.933170 17 6 0 -2.269525 0.183940 0.000287 18 7 0 -2.819612 -0.855926 -0.000330 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8497199 1.3047009 1.2265190 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.5750505195 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000917 0.000199 0.000446 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -306.587882334 A.U. after 16 cycles NFock= 16 Conv=0.37D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000013066 -0.000072450 -0.000006965 2 6 0.000014730 -0.000021830 0.000040944 3 1 -0.000008120 0.000017054 -0.000007237 4 1 -0.000016108 -0.000015728 -0.000000808 5 1 -0.000006157 0.000002691 0.000003547 6 6 -0.000033373 0.000021294 0.000004886 7 1 0.000007539 0.000005088 -0.000003868 8 1 0.000010244 0.000006438 0.000006169 9 1 0.000001300 0.000017136 -0.000001018 10 6 0.000006489 -0.000015138 -0.000041533 11 1 -0.000005409 0.000003614 -0.000003615 12 1 -0.000016242 -0.000013212 0.000000036 13 1 -0.000006984 0.000018718 0.000004885 14 6 0.000019345 0.000104073 0.000012531 15 1 -0.000001858 -0.000013503 0.000023353 16 1 -0.000003852 -0.000017412 -0.000024984 17 6 0.000040489 0.000005054 -0.000012299 18 7 -0.000015098 -0.000031888 0.000005975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104073 RMS 0.000023581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118195 RMS 0.000020459 Search for a local minimum. Step number 19 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 DE= -4.89D-06 DEPred=-4.07D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 1.7296D+00 9.3757D-02 Trust test= 1.20D+00 RLast= 3.13D-02 DXMaxT set to 1.03D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00230 0.00230 0.00240 0.00391 Eigenvalues --- 0.01480 0.02666 0.04053 0.04610 0.05272 Eigenvalues --- 0.05306 0.05350 0.05583 0.05647 0.05676 Eigenvalues --- 0.07779 0.08017 0.09374 0.10142 0.10285 Eigenvalues --- 0.15317 0.15769 0.15984 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16016 0.16071 0.16490 Eigenvalues --- 0.16844 0.20203 0.29560 0.30968 0.32532 Eigenvalues --- 0.34423 0.34760 0.34769 0.34771 0.34813 Eigenvalues --- 0.34843 0.34844 0.34851 0.34971 0.35336 Eigenvalues --- 0.36028 0.52938 1.24238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.08040481D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73502 0.45030 0.03602 -0.26637 0.04503 Iteration 1 RMS(Cart)= 0.00086238 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75460 -0.00002 -0.00003 -0.00004 -0.00008 2.75452 R2 2.75163 0.00001 0.00010 -0.00014 -0.00003 2.75159 R3 2.75459 -0.00003 -0.00005 -0.00004 -0.00009 2.75450 R4 5.66619 0.00000 -0.00054 0.00118 0.00063 5.66683 R5 2.09085 -0.00002 0.00000 -0.00002 -0.00002 2.09083 R6 2.06668 0.00002 0.00002 0.00002 0.00004 2.06672 R7 2.06849 0.00000 -0.00003 0.00002 0.00000 2.06849 R8 2.06848 0.00001 -0.00001 0.00003 0.00001 2.06850 R9 2.06848 0.00001 -0.00001 0.00003 0.00002 2.06850 R10 2.09150 -0.00001 0.00000 0.00000 -0.00001 2.09149 R11 2.06850 0.00000 -0.00002 0.00002 0.00000 2.06849 R12 2.06669 0.00002 0.00002 0.00002 0.00004 2.06673 R13 2.09085 -0.00002 -0.00001 -0.00002 -0.00002 2.09083 R14 2.04469 0.00001 -0.00002 0.00003 0.00001 2.04470 R15 2.04470 0.00001 -0.00003 0.00004 0.00001 2.04471 R16 2.61555 0.00001 -0.00009 0.00013 0.00003 2.61558 R17 2.22307 0.00004 0.00007 -0.00007 0.00001 2.22308 A1 1.95453 0.00002 0.00001 0.00016 0.00018 1.95471 A2 1.94630 -0.00004 -0.00013 0.00007 -0.00007 1.94623 A3 1.76823 0.00002 -0.00003 0.00013 0.00009 1.76832 A4 1.95455 0.00003 -0.00002 0.00016 0.00015 1.95471 A5 2.05654 -0.00006 0.00015 -0.00053 -0.00037 2.05616 A6 1.76932 0.00002 -0.00001 -0.00002 -0.00003 1.76929 A7 1.96864 0.00001 -0.00007 0.00010 0.00003 1.96867 A8 1.91347 0.00001 0.00006 0.00002 0.00008 1.91355 A9 1.91602 -0.00001 -0.00007 0.00007 -0.00001 1.91601 A10 1.88928 -0.00001 0.00000 -0.00005 -0.00005 1.88923 A11 1.88392 0.00000 0.00001 -0.00006 -0.00005 1.88387 A12 1.89069 0.00000 0.00008 -0.00008 -0.00001 1.89068 A13 1.91714 0.00000 0.00003 0.00002 0.00005 1.91719 A14 1.91713 0.00001 0.00004 0.00003 0.00007 1.91720 A15 1.97247 0.00002 -0.00004 0.00012 0.00008 1.97255 A16 1.88847 -0.00001 0.00001 -0.00006 -0.00005 1.88842 A17 1.88320 -0.00001 -0.00002 -0.00006 -0.00008 1.88312 A18 1.88319 -0.00001 -0.00002 -0.00006 -0.00008 1.88312 A19 1.91604 -0.00001 -0.00007 0.00006 -0.00001 1.91603 A20 1.91345 0.00001 0.00006 0.00001 0.00008 1.91353 A21 1.96868 0.00000 -0.00009 0.00010 0.00001 1.96869 A22 1.89070 0.00000 0.00008 -0.00009 -0.00001 1.89069 A23 1.88391 0.00000 0.00002 -0.00006 -0.00005 1.88387 A24 1.88923 0.00000 0.00000 -0.00003 -0.00003 1.88920 A25 1.56150 -0.00001 0.00014 0.00026 0.00041 1.56190 A26 1.56212 -0.00001 0.00015 0.00025 0.00040 1.56251 A27 1.59352 -0.00012 0.00017 -0.00086 -0.00068 1.59284 A28 2.08401 0.00002 -0.00007 0.00021 0.00009 2.08409 A29 2.09956 -0.00001 0.00004 -0.00009 -0.00003 2.09953 A30 2.09961 -0.00001 0.00003 -0.00011 -0.00006 2.09955 A31 3.12762 -0.00001 -0.00028 0.00008 -0.00020 3.12742 A32 3.13554 -0.00002 -0.00011 -0.00013 -0.00023 3.13531 D1 1.11914 0.00001 -0.00093 -0.00040 -0.00133 1.11781 D2 -3.05743 0.00002 -0.00094 -0.00038 -0.00131 -3.05874 D3 -0.98244 0.00002 -0.00085 -0.00043 -0.00128 -0.98372 D4 -1.08665 -0.00001 -0.00083 -0.00080 -0.00162 -1.08827 D5 1.01997 -0.00001 -0.00083 -0.00078 -0.00161 1.01835 D6 3.09495 -0.00001 -0.00075 -0.00083 -0.00158 3.09338 D7 -2.95695 -0.00003 -0.00075 -0.00086 -0.00162 -2.95857 D8 -0.85034 -0.00002 -0.00076 -0.00084 -0.00160 -0.85194 D9 1.22465 -0.00002 -0.00067 -0.00089 -0.00157 1.22309 D10 1.00321 0.00001 0.00015 -0.00010 0.00005 1.00327 D11 3.07840 0.00001 0.00021 -0.00014 0.00007 3.07847 D12 -1.10079 0.00001 0.00018 -0.00011 0.00007 -1.10072 D13 -3.07867 0.00000 -0.00001 0.00025 0.00023 -3.07844 D14 -1.00348 0.00000 0.00004 0.00021 0.00025 -1.00323 D15 1.10051 0.00000 0.00001 0.00024 0.00025 1.10076 D16 -1.03699 0.00000 0.00007 -0.00002 0.00005 -1.03694 D17 1.03820 0.00000 0.00013 -0.00006 0.00007 1.03826 D18 -3.14100 0.00000 0.00010 -0.00003 0.00007 -3.14093 D19 -3.09476 0.00000 0.00070 0.00074 0.00144 -3.09332 D20 -1.01976 0.00000 0.00080 0.00068 0.00147 -1.01828 D21 1.08681 0.00001 0.00078 0.00071 0.00150 1.08830 D22 0.98264 -0.00002 0.00079 0.00034 0.00113 0.98377 D23 3.05765 -0.00002 0.00088 0.00028 0.00116 3.05881 D24 -1.11897 -0.00002 0.00087 0.00031 0.00118 -1.11779 D25 -1.22517 0.00003 0.00061 0.00090 0.00151 -1.22366 D26 0.84984 0.00003 0.00071 0.00083 0.00154 0.85138 D27 2.95640 0.00003 0.00070 0.00087 0.00157 2.95797 D28 3.10154 -0.00002 -0.00009 0.00041 0.00031 3.10185 D29 -1.09750 0.00000 -0.00025 0.00061 0.00038 -1.09711 D30 1.00205 -0.00001 -0.00017 0.00050 0.00033 1.00239 D31 -1.04356 -0.00001 0.00001 0.00041 0.00040 -1.04316 D32 1.04059 0.00001 -0.00016 0.00061 0.00047 1.04106 D33 3.14014 0.00000 -0.00008 0.00050 0.00042 3.14056 D34 1.09538 0.00000 0.00009 0.00030 0.00036 1.09574 D35 -3.10366 0.00002 -0.00008 0.00050 0.00044 -3.10322 D36 -1.00411 0.00001 0.00000 0.00039 0.00038 -1.00372 Item Value Threshold Converged? Maximum Force 0.000118 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.003254 0.000060 NO RMS Displacement 0.000862 0.000040 NO Predicted change in Energy=-1.902402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.002172 -0.142000 0.000027 2 6 0 0.777755 -0.929973 -1.205552 3 1 0 1.474774 -1.784555 -1.295065 4 1 0 -0.243961 -1.320088 -1.204782 5 1 0 0.904140 -0.297777 -2.090142 6 6 0 2.311751 0.494531 -0.000383 7 1 0 2.416483 1.128601 -0.886463 8 1 0 2.417957 1.126723 0.886865 9 1 0 3.146293 -0.232432 -0.001846 10 6 0 0.779744 -0.932484 1.204316 11 1 0 0.907528 -0.302138 2.090026 12 1 0 -0.241959 -1.322648 1.204360 13 1 0 1.476921 -1.787239 1.290924 14 6 0 -1.415600 1.631952 0.002152 15 1 0 -1.085077 2.065048 0.936994 16 1 0 -1.085453 2.067885 -0.931507 17 6 0 -2.258784 0.534324 0.000672 18 7 0 -2.960901 -0.409580 -0.000593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457630 0.000000 3 H 2.144435 1.106417 0.000000 4 H 2.095782 1.093661 1.782675 0.000000 5 H 2.098257 1.094598 1.779967 1.774012 0.000000 6 C 1.456080 2.415531 2.751539 3.357839 2.641252 7 H 2.097752 2.650467 3.088729 3.629789 2.402203 8 H 2.097758 3.361320 3.758451 4.177042 3.630897 9 H 2.146027 2.746897 2.622113 3.758174 3.064718 10 C 1.457619 2.409870 2.730567 2.646122 3.357347 11 H 2.098261 3.357358 3.738739 3.635644 4.180171 12 H 2.095760 2.646070 3.067190 2.409144 3.635608 13 H 2.144438 2.730592 2.585992 3.067281 3.738741 14 C 2.998756 3.582292 4.659351 3.397642 3.671885 15 H 3.178928 4.126839 5.133651 4.093144 4.324751 16 H 3.179548 3.540310 4.639853 3.501593 3.301101 17 C 3.330353 3.580462 4.582094 2.991901 3.881749 18 N 3.972096 3.962358 4.820936 3.108192 4.395140 6 7 8 9 10 6 C 0.000000 7 H 1.094601 0.000000 8 H 1.094603 1.773330 0.000000 9 H 1.106769 1.779770 1.779771 0.000000 10 C 2.415515 3.361300 2.650443 2.746898 0.000000 11 H 2.641274 3.630901 2.402214 3.064776 1.094600 12 H 3.357823 4.177017 3.629790 3.758158 1.093666 13 H 2.751525 3.758446 3.088687 2.622114 1.106419 14 C 3.897034 3.965837 3.966628 4.928165 3.583444 15 H 3.857932 4.057444 3.626874 4.905541 3.540370 16 H 3.857905 3.625995 4.057850 4.905446 4.128307 17 C 4.570708 4.795653 4.796684 5.459191 3.582309 18 N 5.349605 5.662775 5.663914 6.109762 3.964550 11 12 13 14 15 11 H 0.000000 12 H 1.774025 0.000000 13 H 1.779971 1.782662 0.000000 14 C 3.673805 3.398882 4.660309 0.000000 15 H 3.302049 3.501260 4.639959 1.082011 0.000000 16 H 4.326505 4.095012 5.134875 1.082014 1.868503 17 C 3.884662 2.994126 4.583655 1.384105 2.144155 18 N 4.398519 3.110989 4.822885 2.560432 3.243696 16 17 18 16 H 0.000000 17 C 2.144172 0.000000 18 N 3.243723 1.176403 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.056945 0.015227 0.000083 2 6 0 0.956058 -0.798775 -1.204868 3 1 0 1.775809 -1.536525 -1.293711 4 1 0 0.006189 -1.340848 -1.203776 5 1 0 0.984171 -0.155374 -2.089960 6 6 0 2.253516 0.844916 -0.000846 7 1 0 2.259946 1.486850 -0.887430 8 1 0 2.261495 1.486613 0.885899 9 1 0 3.189600 0.254421 -0.001743 10 6 0 0.958143 -0.799059 1.205001 11 1 0 0.987728 -0.155881 2.090210 12 1 0 0.008295 -1.341178 1.205367 13 1 0 1.778057 -1.536817 1.292280 14 6 0 -1.604108 1.397735 0.000830 15 1 0 -1.343959 1.877099 0.935324 16 1 0 -1.344559 1.878377 -0.933178 17 6 0 -2.269135 0.183862 0.000230 18 7 0 -2.818318 -0.856485 -0.000278 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8487054 1.3052172 1.2268465 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.5850264447 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000038 -0.000074 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587882519 A.U. after 11 cycles NFock= 11 Conv=0.50D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000036126 -0.000073596 -0.000005211 2 6 0.000032346 -0.000020339 0.000005109 3 1 -0.000005897 0.000004737 -0.000002606 4 1 -0.000003877 0.000007780 0.000002760 5 1 -0.000000029 0.000003195 -0.000005345 6 6 -0.000029557 0.000031219 -0.000000005 7 1 -0.000001033 0.000002249 -0.000004892 8 1 -0.000001618 0.000001972 0.000004209 9 1 -0.000004417 0.000003849 0.000000120 10 6 0.000022795 -0.000019833 -0.000003596 11 1 -0.000000242 0.000003185 0.000004872 12 1 -0.000003840 0.000008070 -0.000002104 13 1 -0.000005476 0.000005304 0.000002744 14 6 0.000001106 0.000095165 0.000003460 15 1 0.000000088 -0.000013154 0.000018712 16 1 0.000000023 -0.000014664 -0.000019060 17 6 0.000052670 -0.000012902 0.000000918 18 7 -0.000016917 -0.000012237 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095165 RMS 0.000021523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107634 RMS 0.000016683 Search for a local minimum. Step number 20 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.85D-07 DEPred=-1.90D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 6.42D-03 DXMaxT set to 1.03D+00 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00230 0.00231 0.00330 0.00396 Eigenvalues --- 0.01647 0.02214 0.04002 0.04455 0.05272 Eigenvalues --- 0.05306 0.05329 0.05596 0.05646 0.05708 Eigenvalues --- 0.07730 0.07818 0.09355 0.10176 0.11280 Eigenvalues --- 0.12961 0.15345 0.15986 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16018 0.16093 0.16147 Eigenvalues --- 0.16752 0.18501 0.29542 0.30974 0.33283 Eigenvalues --- 0.34423 0.34759 0.34766 0.34769 0.34810 Eigenvalues --- 0.34842 0.34844 0.34853 0.35163 0.35603 Eigenvalues --- 0.35951 0.51894 1.24042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.43851992D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47068 -0.46273 0.01457 -0.03595 0.01344 Iteration 1 RMS(Cart)= 0.00103602 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75452 0.00000 -0.00004 -0.00008 -0.00012 2.75440 R2 2.75159 -0.00002 -0.00002 -0.00010 -0.00012 2.75147 R3 2.75450 0.00000 -0.00004 -0.00008 -0.00012 2.75438 R4 5.66683 -0.00001 0.00122 0.00003 0.00125 5.66807 R5 2.09083 -0.00001 0.00000 -0.00001 -0.00001 2.09081 R6 2.06672 0.00000 0.00002 0.00001 0.00003 2.06674 R7 2.06849 0.00001 0.00000 0.00002 0.00001 2.06850 R8 2.06850 0.00001 0.00000 0.00002 0.00002 2.06852 R9 2.06850 0.00000 0.00001 0.00002 0.00002 2.06852 R10 2.09149 -0.00001 0.00000 0.00000 0.00000 2.09150 R11 2.06849 0.00001 0.00000 0.00001 0.00001 2.06851 R12 2.06673 0.00000 0.00002 0.00000 0.00002 2.06675 R13 2.09083 -0.00001 0.00000 -0.00001 -0.00001 2.09081 R14 2.04470 0.00001 0.00000 0.00001 0.00001 2.04472 R15 2.04471 0.00001 0.00000 0.00001 0.00001 2.04472 R16 2.61558 0.00000 0.00004 0.00002 0.00006 2.61564 R17 2.22308 0.00002 0.00000 -0.00001 -0.00001 2.22307 A1 1.95471 0.00001 0.00006 0.00015 0.00022 1.95493 A2 1.94623 -0.00001 -0.00003 0.00014 0.00011 1.94634 A3 1.76832 0.00003 0.00020 0.00040 0.00060 1.76892 A4 1.95471 0.00001 0.00005 0.00016 0.00021 1.95492 A5 2.05616 -0.00005 -0.00041 -0.00104 -0.00145 2.05472 A6 1.76929 0.00002 0.00013 0.00021 0.00035 1.76964 A7 1.96867 0.00001 0.00001 0.00008 0.00009 1.96877 A8 1.91355 -0.00001 0.00005 -0.00002 0.00003 1.91358 A9 1.91601 0.00000 0.00001 -0.00001 0.00000 1.91602 A10 1.88923 0.00000 -0.00004 0.00001 -0.00003 1.88920 A11 1.88387 0.00000 -0.00003 -0.00003 -0.00006 1.88381 A12 1.89068 0.00000 -0.00001 -0.00003 -0.00005 1.89063 A13 1.91719 0.00000 0.00003 0.00002 0.00005 1.91725 A14 1.91720 0.00000 0.00004 0.00002 0.00006 1.91726 A15 1.97255 0.00000 0.00003 0.00007 0.00010 1.97265 A16 1.88842 0.00000 -0.00003 -0.00003 -0.00006 1.88836 A17 1.88312 0.00000 -0.00004 -0.00004 -0.00008 1.88303 A18 1.88312 0.00000 -0.00004 -0.00004 -0.00008 1.88303 A19 1.91603 0.00000 0.00001 -0.00002 -0.00001 1.91602 A20 1.91353 -0.00001 0.00005 -0.00001 0.00004 1.91357 A21 1.96869 0.00001 0.00000 0.00007 0.00007 1.96876 A22 1.89069 0.00000 -0.00001 -0.00004 -0.00005 1.89064 A23 1.88387 0.00000 -0.00003 -0.00003 -0.00006 1.88381 A24 1.88920 0.00000 -0.00003 0.00002 0.00000 1.88920 A25 1.56190 -0.00002 0.00015 0.00025 0.00040 1.56231 A26 1.56251 -0.00002 0.00014 0.00024 0.00038 1.56289 A27 1.59284 -0.00011 -0.00010 -0.00061 -0.00070 1.59214 A28 2.08409 0.00001 0.00000 0.00021 0.00021 2.08431 A29 2.09953 -0.00001 0.00001 -0.00010 -0.00009 2.09944 A30 2.09955 -0.00001 -0.00001 -0.00011 -0.00013 2.09942 A31 3.12742 0.00001 -0.00006 -0.00003 -0.00009 3.12733 A32 3.13531 0.00000 -0.00010 -0.00003 -0.00014 3.13517 D1 1.11781 0.00002 -0.00065 0.00054 -0.00010 1.11771 D2 -3.05874 0.00002 -0.00065 0.00059 -0.00006 -3.05880 D3 -0.98372 0.00002 -0.00063 0.00053 -0.00009 -0.98381 D4 -1.08827 0.00001 -0.00074 0.00010 -0.00064 -1.08892 D5 1.01835 0.00001 -0.00074 0.00015 -0.00060 1.01776 D6 3.09338 0.00000 -0.00072 0.00009 -0.00063 3.09275 D7 -2.95857 -0.00002 -0.00098 -0.00037 -0.00135 -2.95992 D8 -0.85194 -0.00002 -0.00098 -0.00033 -0.00130 -0.85324 D9 1.22309 -0.00002 -0.00096 -0.00038 -0.00134 1.22174 D10 1.00327 0.00000 0.00003 -0.00020 -0.00017 1.00310 D11 3.07847 0.00000 0.00004 -0.00021 -0.00017 3.07830 D12 -1.10072 0.00000 0.00004 -0.00020 -0.00017 -1.10089 D13 -3.07844 0.00000 0.00009 0.00024 0.00032 -3.07812 D14 -1.00323 0.00000 0.00009 0.00022 0.00032 -1.00292 D15 1.10076 0.00000 0.00009 0.00023 0.00032 1.10108 D16 -1.03694 0.00000 0.00001 -0.00010 -0.00009 -1.03703 D17 1.03826 0.00000 0.00002 -0.00012 -0.00010 1.03817 D18 -3.14093 0.00000 0.00002 -0.00011 -0.00009 -3.14102 D19 -3.09332 -0.00001 0.00067 -0.00013 0.00053 -3.09279 D20 -1.01828 -0.00001 0.00069 -0.00020 0.00049 -1.01779 D21 1.08830 -0.00001 0.00069 -0.00013 0.00056 1.08887 D22 0.98377 -0.00002 0.00057 -0.00058 -0.00001 0.98376 D23 3.05881 -0.00002 0.00059 -0.00064 -0.00005 3.05876 D24 -1.11779 -0.00002 0.00059 -0.00057 0.00002 -1.11777 D25 -1.22366 0.00003 0.00095 0.00046 0.00141 -1.22225 D26 0.85138 0.00002 0.00097 0.00039 0.00136 0.85274 D27 2.95797 0.00002 0.00097 0.00046 0.00143 2.95940 D28 3.10185 -0.00001 0.00021 0.00059 0.00080 3.10265 D29 -1.09711 0.00001 0.00021 0.00079 0.00100 -1.09611 D30 1.00239 0.00000 0.00019 0.00069 0.00088 1.00327 D31 -1.04316 -0.00001 0.00020 0.00049 0.00069 -1.04247 D32 1.04106 0.00001 0.00020 0.00069 0.00089 1.04196 D33 3.14056 0.00000 0.00019 0.00058 0.00077 3.14134 D34 1.09574 -0.00001 0.00013 0.00025 0.00038 1.09612 D35 -3.10322 0.00001 0.00013 0.00045 0.00059 -3.10264 D36 -1.00372 0.00000 0.00012 0.00035 0.00047 -1.00326 Item Value Threshold Converged? Maximum Force 0.000108 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.002968 0.000060 NO RMS Displacement 0.001036 0.000040 NO Predicted change in Energy=-1.608405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.002028 -0.142799 -0.000109 2 6 0 0.778119 -0.930710 -1.205746 3 1 0 1.475791 -1.784716 -1.295591 4 1 0 -0.243293 -1.321659 -1.204962 5 1 0 0.903867 -0.298252 -2.090248 6 6 0 2.311010 0.494814 -0.000232 7 1 0 2.415410 1.129082 -0.886225 8 1 0 2.416585 1.127036 0.887085 9 1 0 3.146245 -0.231356 -0.001624 10 6 0 0.779628 -0.933285 1.204108 11 1 0 0.906523 -0.302737 2.089811 12 1 0 -0.241801 -1.324197 1.203773 13 1 0 1.477379 -1.787509 1.291224 14 6 0 -1.415209 1.632999 0.002027 15 1 0 -1.084512 2.066510 0.936624 16 1 0 -1.085501 2.068479 -0.932007 17 6 0 -2.258301 0.535258 0.001308 18 7 0 -2.960186 -0.408811 0.000789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457566 0.000000 3 H 2.144439 1.106411 0.000000 4 H 2.095759 1.093674 1.782662 0.000000 5 H 2.098210 1.094605 1.779931 1.773998 0.000000 6 C 1.456017 2.415602 2.751691 3.357888 2.641434 7 H 2.097745 2.650577 3.088800 3.629934 2.402439 8 H 2.097753 3.361373 3.758653 4.177047 3.631016 9 H 2.146046 2.747185 2.622536 3.758424 3.065140 10 C 1.457555 2.409855 2.730947 2.645906 3.357303 11 H 2.098205 3.357310 3.739154 3.635355 4.180062 12 H 2.095743 2.645911 3.067412 2.408737 3.635339 13 H 2.144427 2.730920 2.586817 3.067356 3.739138 14 C 2.999416 3.583574 4.660737 3.400032 3.672255 15 H 3.179963 4.128252 5.135161 4.095575 4.325241 16 H 3.180560 3.541631 4.641070 3.503835 3.301595 17 C 3.330091 3.581324 4.583413 2.993909 3.881837 18 N 3.971133 3.962704 4.821992 3.109443 4.394948 6 7 8 9 10 6 C 0.000000 7 H 1.094614 0.000000 8 H 1.094616 1.773312 0.000000 9 H 1.106772 1.779728 1.779730 0.000000 10 C 2.415581 3.361343 2.650482 2.747247 0.000000 11 H 2.641391 3.630927 2.402308 3.065215 1.094606 12 H 3.357867 4.177013 3.629855 3.758475 1.093677 13 H 2.751689 3.758681 3.088691 2.622628 1.106411 14 C 3.896174 3.964412 3.965093 4.927747 3.584427 15 H 3.857136 4.055984 3.625292 4.905079 3.541939 16 H 3.857579 3.625044 4.057094 4.905358 4.129441 17 C 4.569489 4.794154 4.794721 5.458646 3.582227 18 N 5.348087 5.661178 5.661626 6.109009 3.963490 11 12 13 14 15 11 H 0.000000 12 H 1.774005 0.000000 13 H 1.779935 1.782663 0.000000 14 C 3.673738 3.400895 4.661434 0.000000 15 H 3.302634 3.504058 4.641389 1.082018 0.000000 16 H 4.326917 4.096784 5.136123 1.082021 1.868632 17 C 3.883322 2.994957 4.584150 1.384138 2.144138 18 N 4.396215 3.110421 4.822657 2.560458 3.243633 16 17 18 16 H 0.000000 17 C 2.144132 0.000000 18 N 3.243689 1.176397 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.056831 0.014877 0.000080 2 6 0 0.957176 -0.798442 -1.205358 3 1 0 1.777884 -1.535060 -1.294677 4 1 0 0.008013 -1.341776 -1.204776 5 1 0 0.984530 -0.154428 -2.090038 6 6 0 2.252223 0.846154 0.000168 7 1 0 2.258205 1.488674 -0.886010 8 1 0 2.259008 1.487350 0.887301 9 1 0 3.189171 0.257027 -0.000697 10 6 0 0.958149 -0.800052 1.204497 11 1 0 0.986259 -0.157233 2.090023 12 1 0 0.008964 -1.343353 1.203960 13 1 0 1.778902 -1.536822 1.292138 14 6 0 -1.604681 1.397934 0.000804 15 1 0 -1.344919 1.877405 0.935360 16 1 0 -1.345491 1.878655 -0.933272 17 6 0 -2.268981 0.183626 0.000187 18 7 0 -2.817379 -0.857128 -0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8465295 1.3056066 1.2269721 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.5827010276 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 0.000071 -0.000171 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587882751 A.U. after 11 cycles NFock= 11 Conv=0.67D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000077586 -0.000042921 -0.000003455 2 6 0.000031983 -0.000023261 -0.000027015 3 1 -0.000001256 -0.000002083 0.000003546 4 1 0.000000997 0.000015790 0.000007131 5 1 0.000001754 0.000002453 -0.000004504 6 6 0.000004437 0.000040620 -0.000002287 7 1 -0.000008511 -0.000002922 -0.000002681 8 1 -0.000010246 -0.000003599 0.000000936 9 1 -0.000007575 -0.000005375 0.000000649 10 6 0.000025589 -0.000025037 0.000029211 11 1 0.000001088 0.000001937 0.000004088 12 1 0.000001003 0.000014969 -0.000006333 13 1 -0.000001520 -0.000002574 -0.000001979 14 6 -0.000024094 0.000066980 -0.000003459 15 1 0.000006102 -0.000007836 0.000007583 16 1 0.000007975 -0.000007032 -0.000006893 17 6 0.000072782 -0.000012699 0.000009529 18 7 -0.000022924 -0.000007411 -0.000004068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077586 RMS 0.000022137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111702 RMS 0.000016694 Search for a local minimum. Step number 21 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.32D-07 DEPred=-1.61D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.89D-03 DXMaxT set to 1.03D+00 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00197 0.00230 0.00231 0.00338 0.00408 Eigenvalues --- 0.01189 0.01887 0.03863 0.04285 0.05271 Eigenvalues --- 0.05305 0.05320 0.05600 0.05646 0.05724 Eigenvalues --- 0.07016 0.07786 0.09285 0.09743 0.10483 Eigenvalues --- 0.12025 0.15341 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16017 0.16083 0.16397 Eigenvalues --- 0.16841 0.19692 0.29955 0.30981 0.33908 Eigenvalues --- 0.34423 0.34760 0.34769 0.34780 0.34826 Eigenvalues --- 0.34844 0.34850 0.34860 0.35167 0.35888 Eigenvalues --- 0.36946 0.51677 1.24025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.54930251D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.82411 -3.48723 0.67118 -0.10354 0.09548 Iteration 1 RMS(Cart)= 0.00278326 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75440 0.00002 -0.00026 0.00007 -0.00019 2.75421 R2 2.75147 -0.00001 -0.00030 0.00009 -0.00020 2.75127 R3 2.75438 0.00002 -0.00025 0.00010 -0.00016 2.75422 R4 5.66807 -0.00001 0.00151 -0.00007 0.00144 5.66952 R5 2.09081 0.00000 -0.00003 0.00002 -0.00001 2.09080 R6 2.06674 -0.00001 0.00004 -0.00001 0.00004 2.06678 R7 2.06850 0.00001 0.00005 -0.00002 0.00002 2.06853 R8 2.06852 0.00000 0.00007 -0.00004 0.00003 2.06855 R9 2.06852 0.00000 0.00007 -0.00004 0.00003 2.06855 R10 2.09150 0.00000 0.00000 0.00001 0.00001 2.09151 R11 2.06851 0.00000 0.00004 -0.00002 0.00002 2.06853 R12 2.06675 -0.00001 0.00003 -0.00001 0.00002 2.06677 R13 2.09081 0.00000 -0.00004 0.00002 -0.00002 2.09080 R14 2.04472 0.00000 0.00005 -0.00003 0.00002 2.04473 R15 2.04472 0.00000 0.00004 -0.00003 0.00002 2.04474 R16 2.61564 -0.00001 0.00017 0.00004 0.00021 2.61585 R17 2.22307 0.00002 -0.00004 0.00000 -0.00004 2.22303 A1 1.95493 0.00000 0.00051 -0.00007 0.00044 1.95537 A2 1.94634 0.00000 0.00033 -0.00008 0.00025 1.94659 A3 1.76892 0.00002 0.00126 0.00055 0.00181 1.77073 A4 1.95492 0.00001 0.00050 -0.00005 0.00045 1.95537 A5 2.05472 -0.00004 -0.00320 -0.00070 -0.00390 2.05081 A6 1.76964 0.00002 0.00066 0.00043 0.00108 1.77072 A7 1.96877 0.00000 0.00024 -0.00011 0.00013 1.96890 A8 1.91358 -0.00002 0.00000 -0.00007 -0.00007 1.91351 A9 1.91602 0.00000 -0.00001 0.00007 0.00006 1.91608 A10 1.88920 0.00001 -0.00002 0.00001 -0.00001 1.88919 A11 1.88381 0.00000 -0.00012 0.00006 -0.00006 1.88375 A12 1.89063 0.00000 -0.00012 0.00005 -0.00006 1.89057 A13 1.91725 -0.00001 0.00010 -0.00006 0.00004 1.91728 A14 1.91726 -0.00001 0.00010 -0.00008 0.00003 1.91728 A15 1.97265 -0.00001 0.00024 -0.00005 0.00019 1.97284 A16 1.88836 0.00001 -0.00013 0.00007 -0.00006 1.88830 A17 1.88303 0.00001 -0.00017 0.00007 -0.00010 1.88293 A18 1.88303 0.00001 -0.00017 0.00006 -0.00010 1.88293 A19 1.91602 0.00000 -0.00004 0.00007 0.00003 1.91606 A20 1.91357 -0.00002 0.00003 -0.00007 -0.00004 1.91353 A21 1.96876 0.00000 0.00020 -0.00010 0.00011 1.96887 A22 1.89064 0.00000 -0.00013 0.00004 -0.00009 1.89055 A23 1.88381 0.00000 -0.00012 0.00005 -0.00006 1.88375 A24 1.88920 0.00001 0.00004 0.00000 0.00004 1.88924 A25 1.56231 -0.00002 0.00085 0.00039 0.00124 1.56355 A26 1.56289 -0.00002 0.00079 0.00036 0.00115 1.56405 A27 1.59214 -0.00011 -0.00225 -0.00096 -0.00320 1.58893 A28 2.08431 0.00000 0.00063 -0.00018 0.00046 2.08476 A29 2.09944 0.00000 -0.00029 0.00009 -0.00019 2.09925 A30 2.09942 0.00000 -0.00035 0.00008 -0.00026 2.09916 A31 3.12733 0.00002 -0.00012 0.00016 0.00004 3.12737 A32 3.13517 0.00002 -0.00022 0.00017 -0.00004 3.13513 D1 1.11771 0.00002 0.00070 -0.00001 0.00069 1.11840 D2 -3.05880 0.00002 0.00084 -0.00013 0.00072 -3.05808 D3 -0.98381 0.00001 0.00070 -0.00006 0.00064 -0.98317 D4 -1.08892 0.00001 -0.00063 0.00017 -0.00046 -1.08937 D5 1.01776 0.00001 -0.00049 0.00006 -0.00043 1.01733 D6 3.09275 0.00001 -0.00064 0.00013 -0.00051 3.09224 D7 -2.95992 -0.00002 -0.00208 -0.00054 -0.00262 -2.96254 D8 -0.85324 -0.00002 -0.00194 -0.00065 -0.00259 -0.85583 D9 1.22174 -0.00002 -0.00208 -0.00059 -0.00267 1.21908 D10 1.00310 0.00000 -0.00048 -0.00005 -0.00053 1.00258 D11 3.07830 0.00000 -0.00051 -0.00005 -0.00056 3.07774 D12 -1.10089 0.00000 -0.00049 -0.00006 -0.00055 -1.10143 D13 -3.07812 0.00000 0.00077 -0.00025 0.00052 -3.07760 D14 -1.00292 0.00000 0.00073 -0.00025 0.00048 -1.00244 D15 1.10108 0.00000 0.00075 -0.00026 0.00049 1.10157 D16 -1.03703 0.00000 -0.00026 -0.00022 -0.00048 -1.03752 D17 1.03817 0.00000 -0.00029 -0.00023 -0.00052 1.03764 D18 -3.14102 0.00000 -0.00027 -0.00023 -0.00051 -3.14153 D19 -3.09279 -0.00001 0.00043 -0.00004 0.00039 -3.09240 D20 -1.01779 -0.00001 0.00026 0.00001 0.00027 -1.01752 D21 1.08887 -0.00001 0.00047 -0.00009 0.00037 1.08924 D22 0.98376 -0.00001 -0.00091 0.00016 -0.00075 0.98301 D23 3.05876 -0.00001 -0.00108 0.00021 -0.00086 3.05789 D24 -1.11777 -0.00001 -0.00087 0.00010 -0.00076 -1.11853 D25 -1.22225 0.00002 0.00226 0.00076 0.00302 -1.21923 D26 0.85274 0.00002 0.00209 0.00081 0.00290 0.85565 D27 2.95940 0.00002 0.00230 0.00070 0.00300 2.96241 D28 3.10265 0.00000 0.00185 0.00038 0.00223 3.10488 D29 -1.09611 0.00001 0.00246 0.00019 0.00266 -1.09346 D30 1.00327 0.00001 0.00212 0.00028 0.00241 1.00567 D31 -1.04247 0.00000 0.00160 0.00030 0.00190 -1.04056 D32 1.04196 0.00000 0.00221 0.00012 0.00233 1.04429 D33 3.14134 0.00000 0.00188 0.00020 0.00208 -3.13977 D34 1.09612 -0.00001 0.00090 0.00016 0.00105 1.09718 D35 -3.10264 0.00000 0.00151 -0.00003 0.00148 -3.10116 D36 -1.00326 0.00000 0.00117 0.00006 0.00123 -1.00203 Item Value Threshold Converged? Maximum Force 0.000112 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.008420 0.000060 NO RMS Displacement 0.002785 0.000040 NO Predicted change in Energy=-3.009789D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.001083 -0.144624 -0.000485 2 6 0 0.778687 -0.932476 -1.206321 3 1 0 1.477519 -1.785512 -1.296286 4 1 0 -0.242216 -1.324807 -1.205923 5 1 0 0.903773 -0.299641 -2.090664 6 6 0 2.308583 0.495780 0.000135 7 1 0 2.412118 1.130353 -0.885760 8 1 0 2.412326 1.128213 0.887535 9 1 0 3.145533 -0.228424 -0.000837 10 6 0 0.778895 -0.935239 1.203585 11 1 0 0.904302 -0.304450 2.089342 12 1 0 -0.242063 -1.327414 1.202579 13 1 0 1.477666 -1.788549 1.291383 14 6 0 -1.413688 1.635812 0.001776 15 1 0 -1.082558 2.070517 0.935674 16 1 0 -1.085220 2.070187 -0.933221 17 6 0 -2.255228 0.536745 0.003110 18 7 0 -2.955730 -0.408324 0.004384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457467 0.000000 3 H 2.144436 1.106405 0.000000 4 H 2.095639 1.093694 1.782668 0.000000 5 H 2.098177 1.094618 1.779897 1.773984 0.000000 6 C 1.455910 2.415789 2.752393 3.357929 2.641520 7 H 2.097689 2.650684 3.089382 3.629849 2.402454 8 H 2.097690 3.361466 3.759353 4.176897 3.631001 9 H 2.146087 2.747880 2.623924 3.759139 3.065605 10 C 1.457472 2.409908 2.731373 2.645782 3.357329 11 H 2.098163 3.357319 3.739599 3.635163 4.180009 12 H 2.095654 2.645885 3.067759 2.408504 3.635204 13 H 2.144421 2.731293 2.587671 3.067506 3.739578 14 C 3.000180 3.586378 4.663636 3.405312 3.673541 15 H 3.181950 4.131627 5.138541 4.101321 4.326879 16 H 3.182460 3.544675 4.643907 3.508705 3.303310 17 C 3.326836 3.581337 4.584181 2.996557 3.881072 18 N 3.965594 3.960607 4.821005 3.109332 4.392813 6 7 8 9 10 6 C 0.000000 7 H 1.094630 0.000000 8 H 1.094629 1.773297 0.000000 9 H 1.106778 1.779681 1.779681 0.000000 10 C 2.415792 3.361466 2.650626 2.747944 0.000000 11 H 2.641430 3.630896 2.402290 3.065574 1.094617 12 H 3.357930 4.176896 3.629757 3.759228 1.093690 13 H 2.752435 3.759407 3.089366 2.624043 1.106403 14 C 3.892939 3.959798 3.959874 4.925635 3.586373 15 H 3.854201 4.051456 3.620009 4.902952 3.545610 16 H 3.855880 3.621729 4.054047 4.904307 4.132004 17 C 4.563996 4.788171 4.787285 5.454697 3.579634 18 N 5.341387 5.654528 5.653046 6.103917 3.957670 11 12 13 14 15 11 H 0.000000 12 H 1.773966 0.000000 13 H 1.779897 1.782694 0.000000 14 C 3.673640 3.405194 4.663611 0.000000 15 H 3.304395 3.510499 4.644746 1.082027 0.000000 16 H 4.328162 4.100762 5.138783 1.082031 1.868897 17 C 3.878480 2.994437 4.582700 1.384247 2.144129 18 N 4.388359 3.105542 4.818339 2.560546 3.243567 16 17 18 16 H 0.000000 17 C 2.144080 0.000000 18 N 3.243598 1.176376 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.055604 0.014049 0.000067 2 6 0 0.959243 -0.797625 -1.206627 3 1 0 1.781850 -1.532061 -1.296357 4 1 0 0.011416 -1.343325 -1.207787 5 1 0 0.985797 -0.152236 -2.090345 6 6 0 2.248151 0.849212 0.002785 7 1 0 2.253148 1.492982 -0.882511 8 1 0 2.251714 1.489261 0.890781 9 1 0 3.187159 0.263360 0.002314 10 6 0 0.957199 -0.802549 1.203275 11 1 0 0.982421 -0.160768 2.089654 12 1 0 0.009295 -1.348102 1.200712 13 1 0 1.779591 -1.537430 1.291308 14 6 0 -1.605764 1.399039 0.000651 15 1 0 -1.346987 1.878916 0.935282 16 1 0 -1.347491 1.879905 -0.933615 17 6 0 -2.266944 0.182905 0.000127 18 7 0 -2.812637 -0.859247 -0.000168 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8399622 1.3080180 1.2284508 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.6216446551 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000546 0.000194 -0.000430 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587883224 A.U. after 12 cycles NFock= 12 Conv=0.89D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000125586 0.000021238 0.000001510 2 6 0.000022988 -0.000030942 -0.000055740 3 1 0.000004722 -0.000009006 0.000009473 4 1 0.000007923 0.000018574 0.000008857 5 1 0.000004148 0.000003302 0.000003454 6 6 0.000056478 0.000037972 -0.000002615 7 1 -0.000015208 -0.000008800 0.000001451 8 1 -0.000016192 -0.000009175 -0.000002112 9 1 -0.000012284 -0.000015279 0.000000479 10 6 0.000026019 -0.000030771 0.000056289 11 1 0.000003914 0.000002828 -0.000003159 12 1 0.000007967 0.000017191 -0.000008692 13 1 0.000004023 -0.000010094 -0.000008410 14 6 -0.000063758 -0.000039808 -0.000011864 15 1 0.000011901 0.000010920 -0.000010595 16 1 0.000016406 0.000014687 0.000013710 17 6 0.000093042 0.000029382 0.000014702 18 7 -0.000026504 -0.000002219 -0.000006739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125586 RMS 0.000030428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059603 RMS 0.000015350 Search for a local minimum. Step number 22 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.73D-07 DEPred=-3.01D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.12D-02 DXMaxT set to 1.03D+00 ITU= 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00195 0.00230 0.00231 0.00328 0.00453 Eigenvalues --- 0.00887 0.01848 0.03675 0.04224 0.05269 Eigenvalues --- 0.05304 0.05335 0.05596 0.05646 0.05737 Eigenvalues --- 0.06670 0.07783 0.08792 0.09365 0.10305 Eigenvalues --- 0.12113 0.15335 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16017 0.16105 0.16554 Eigenvalues --- 0.16866 0.19301 0.30180 0.30978 0.33821 Eigenvalues --- 0.34422 0.34760 0.34769 0.34778 0.34832 Eigenvalues --- 0.34844 0.34852 0.34867 0.35291 0.35864 Eigenvalues --- 0.36918 0.53041 1.24353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.36290747D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.02620 -2.46228 1.31908 0.08942 0.02759 Iteration 1 RMS(Cart)= 0.00183540 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75421 0.00003 0.00000 0.00003 0.00002 2.75424 R2 2.75127 0.00001 -0.00003 0.00005 0.00003 2.75130 R3 2.75422 0.00003 0.00003 0.00000 0.00002 2.75425 R4 5.66952 -0.00002 -0.00034 -0.00100 -0.00133 5.66818 R5 2.09080 0.00001 0.00000 0.00000 0.00000 2.09080 R6 2.06678 -0.00001 0.00000 0.00000 -0.00001 2.06677 R7 2.06853 0.00000 0.00001 -0.00002 -0.00001 2.06852 R8 2.06855 -0.00001 0.00000 -0.00001 -0.00001 2.06854 R9 2.06855 -0.00001 -0.00001 0.00000 -0.00001 2.06854 R10 2.09151 0.00000 0.00001 -0.00002 -0.00001 2.09150 R11 2.06853 0.00000 0.00000 -0.00001 -0.00001 2.06852 R12 2.06677 -0.00001 -0.00001 -0.00001 -0.00001 2.06676 R13 2.09080 0.00001 0.00000 -0.00001 0.00000 2.09080 R14 2.04473 0.00000 -0.00001 0.00002 0.00001 2.04475 R15 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R16 2.61585 -0.00006 0.00012 -0.00013 -0.00002 2.61583 R17 2.22303 0.00002 -0.00002 0.00002 -0.00001 2.22302 A1 1.95537 -0.00001 0.00010 -0.00003 0.00007 1.95544 A2 1.94659 0.00001 0.00011 -0.00006 0.00005 1.94664 A3 1.77073 0.00001 0.00111 0.00041 0.00151 1.77224 A4 1.95537 -0.00001 0.00013 -0.00009 0.00005 1.95542 A5 2.05081 -0.00001 -0.00209 -0.00052 -0.00261 2.04821 A6 1.77072 0.00002 0.00074 0.00036 0.00110 1.77182 A7 1.96890 -0.00001 -0.00001 0.00000 0.00000 1.96889 A8 1.91351 -0.00002 -0.00012 0.00002 -0.00010 1.91341 A9 1.91608 0.00000 0.00006 -0.00009 -0.00003 1.91605 A10 1.88919 0.00001 0.00004 0.00002 0.00006 1.88925 A11 1.88375 0.00001 0.00003 0.00002 0.00005 1.88380 A12 1.89057 0.00001 0.00001 0.00003 0.00003 1.89060 A13 1.91728 -0.00002 -0.00005 -0.00002 -0.00007 1.91721 A14 1.91728 -0.00002 -0.00007 0.00001 -0.00006 1.91722 A15 1.97284 -0.00002 0.00004 -0.00007 -0.00003 1.97281 A16 1.88830 0.00002 0.00003 0.00004 0.00007 1.88837 A17 1.88293 0.00002 0.00003 0.00002 0.00005 1.88298 A18 1.88293 0.00002 0.00002 0.00002 0.00005 1.88298 A19 1.91606 0.00000 0.00004 -0.00008 -0.00004 1.91601 A20 1.91353 -0.00002 -0.00011 0.00002 -0.00009 1.91344 A21 1.96887 0.00000 0.00000 -0.00003 -0.00002 1.96885 A22 1.89055 0.00001 -0.00001 0.00004 0.00003 1.89057 A23 1.88375 0.00001 0.00002 0.00003 0.00005 1.88380 A24 1.88924 0.00001 0.00005 0.00003 0.00008 1.88932 A25 1.56355 -0.00001 0.00040 0.00042 0.00082 1.56437 A26 1.56405 -0.00001 0.00035 0.00040 0.00074 1.56479 A27 1.58893 -0.00006 -0.00185 -0.00014 -0.00200 1.58693 A28 2.08476 -0.00001 0.00017 -0.00017 0.00000 2.08476 A29 2.09925 0.00001 -0.00007 0.00008 0.00001 2.09925 A30 2.09916 0.00001 -0.00009 0.00009 0.00000 2.09916 A31 3.12737 0.00003 0.00024 0.00003 0.00027 3.12764 A32 3.13513 0.00003 0.00020 0.00000 0.00019 3.13532 D1 1.11840 0.00000 0.00095 -0.00016 0.00079 1.11919 D2 -3.05808 0.00000 0.00092 -0.00012 0.00080 -3.05729 D3 -0.98317 0.00000 0.00088 -0.00013 0.00076 -0.98242 D4 -1.08937 0.00002 0.00061 0.00003 0.00064 -1.08874 D5 1.01733 0.00002 0.00057 0.00007 0.00064 1.01797 D6 3.09224 0.00002 0.00054 0.00006 0.00060 3.09284 D7 -2.96254 -0.00001 -0.00079 -0.00055 -0.00134 -2.96388 D8 -0.85583 -0.00001 -0.00083 -0.00051 -0.00134 -0.85717 D9 1.21908 -0.00001 -0.00086 -0.00051 -0.00138 1.21770 D10 1.00258 0.00000 -0.00030 0.00032 0.00001 1.00259 D11 3.07774 0.00000 -0.00033 0.00036 0.00002 3.07776 D12 -1.10143 0.00000 -0.00033 0.00035 0.00002 -1.10141 D13 -3.07760 0.00000 0.00003 0.00014 0.00017 -3.07743 D14 -1.00244 0.00000 0.00000 0.00018 0.00018 -1.00226 D15 1.10157 0.00000 0.00001 0.00017 0.00018 1.10175 D16 -1.03752 0.00000 -0.00037 0.00018 -0.00019 -1.03770 D17 1.03764 0.00000 -0.00040 0.00022 -0.00018 1.03746 D18 -3.14153 0.00000 -0.00039 0.00021 -0.00018 3.14148 D19 -3.09240 -0.00002 -0.00049 -0.00026 -0.00075 -3.09315 D20 -1.01752 -0.00002 -0.00055 -0.00025 -0.00080 -1.01832 D21 1.08924 -0.00002 -0.00055 -0.00022 -0.00077 1.08847 D22 0.98301 0.00000 -0.00082 -0.00010 -0.00092 0.98209 D23 3.05789 0.00000 -0.00088 -0.00009 -0.00097 3.05692 D24 -1.11853 0.00000 -0.00088 -0.00006 -0.00094 -1.11948 D25 -1.21923 0.00001 0.00114 0.00035 0.00149 -1.21774 D26 0.85565 0.00001 0.00109 0.00036 0.00144 0.85709 D27 2.96241 0.00001 0.00108 0.00039 0.00147 2.96388 D28 3.10488 0.00001 0.00106 -0.00002 0.00104 3.10592 D29 -1.09346 0.00000 0.00123 -0.00021 0.00103 -1.09243 D30 1.00567 0.00001 0.00114 -0.00011 0.00103 1.00670 D31 -1.04056 0.00001 0.00083 -0.00006 0.00077 -1.03980 D32 1.04429 -0.00001 0.00100 -0.00025 0.00075 1.04503 D33 -3.13977 0.00000 0.00090 -0.00015 0.00075 -3.13902 D34 1.09718 0.00000 0.00036 -0.00020 0.00016 1.09733 D35 -3.10116 -0.00002 0.00053 -0.00039 0.00014 -3.10102 D36 -1.00203 -0.00001 0.00044 -0.00029 0.00014 -1.00189 Item Value Threshold Converged? Maximum Force 0.000060 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.005991 0.000060 NO RMS Displacement 0.001836 0.000040 NO Predicted change in Energy=-8.727462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.999953 -0.145581 -0.000664 2 6 0 0.778831 -0.933717 -1.206564 3 1 0 1.478353 -1.786239 -1.296048 4 1 0 -0.241795 -1.326757 -1.206618 5 1 0 0.903919 -0.300838 -2.090867 6 6 0 2.306546 0.496702 0.000250 7 1 0 2.409273 1.131460 -0.885599 8 1 0 2.409155 1.129197 0.887731 9 1 0 3.144507 -0.226323 -0.000618 10 6 0 0.778513 -0.936434 1.203402 11 1 0 0.903690 -0.305596 2.089150 12 1 0 -0.242215 -1.329186 1.202504 13 1 0 1.477854 -1.789299 1.290967 14 6 0 -1.412159 1.637269 0.001762 15 1 0 -1.080905 2.072474 0.935390 16 1 0 -1.084143 2.071401 -0.933513 17 6 0 -2.252785 0.537516 0.003785 18 7 0 -2.952810 -0.407903 0.005557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457480 0.000000 3 H 2.144445 1.106405 0.000000 4 H 2.095576 1.093690 1.782703 0.000000 5 H 2.098160 1.094612 1.779924 1.773997 0.000000 6 C 1.455923 2.415867 2.752837 3.357912 2.641251 7 H 2.097648 2.650720 3.089992 3.629606 2.402133 8 H 2.097655 3.361494 3.759661 4.176786 3.630810 9 H 2.146073 2.747933 2.624414 3.759312 3.065115 10 C 1.457484 2.409968 2.731153 2.646049 3.357368 11 H 2.098141 3.357358 3.739265 3.635517 4.180020 12 H 2.095594 2.646231 3.067900 2.409122 3.635576 13 H 2.144414 2.730991 2.587017 3.067420 3.739214 14 C 2.999474 3.587542 4.664738 3.408135 3.674176 15 H 3.182128 4.133253 5.139921 4.104519 4.327860 16 H 3.182558 3.546261 4.645342 3.511639 3.304448 17 C 3.323694 3.580526 4.583753 2.997443 3.880101 18 N 3.961463 3.958644 4.819667 3.108579 4.390993 6 7 8 9 10 6 C 0.000000 7 H 1.094623 0.000000 8 H 1.094623 1.773331 0.000000 9 H 1.106772 1.779701 1.779702 0.000000 10 C 2.415852 3.361471 2.650561 2.748063 0.000000 11 H 2.641059 3.630571 2.401763 3.065073 1.094611 12 H 3.357896 4.176762 3.629393 3.759480 1.093682 13 H 2.752904 3.759763 3.089909 2.624656 1.106401 14 C 3.889686 3.955577 3.955442 4.923026 3.587050 15 H 3.851282 4.047574 3.615600 4.900478 3.547223 16 H 3.853357 3.617975 4.050656 4.902174 4.133154 17 C 4.559515 4.783153 4.781750 5.451076 3.577761 18 N 5.336587 5.649401 5.647263 6.100023 3.954358 11 12 13 14 15 11 H 0.000000 12 H 1.773972 0.000000 13 H 1.779925 1.782741 0.000000 14 C 3.673564 3.407405 4.664289 0.000000 15 H 3.305299 3.513694 4.646178 1.082033 0.000000 16 H 4.328751 4.103097 5.139761 1.082037 1.868907 17 C 3.875941 2.993976 4.581328 1.384238 2.144129 18 N 4.384566 3.103026 4.815736 2.560537 3.243592 16 17 18 16 H 0.000000 17 C 2.144074 0.000000 18 N 3.243565 1.176373 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.054284 0.013561 0.000034 2 6 0 0.960085 -0.798016 -1.206912 3 1 0 1.783800 -1.531278 -1.296084 4 1 0 0.013002 -1.344994 -1.208890 5 1 0 0.986450 -0.152387 -2.090453 6 6 0 2.245092 0.851222 0.003537 7 1 0 2.249078 1.495230 -0.881583 8 1 0 2.246864 1.490978 0.891742 9 1 0 3.185300 0.267310 0.003310 10 6 0 0.956864 -0.803463 1.203048 11 1 0 0.981190 -0.161832 2.089553 12 1 0 0.009636 -1.350173 1.200225 13 1 0 1.780209 -1.537293 1.290924 14 6 0 -1.605743 1.399600 0.000347 15 1 0 -1.347491 1.879972 0.934875 16 1 0 -1.347941 1.880513 -0.934032 17 6 0 -2.265115 0.182495 0.000088 18 7 0 -2.809598 -0.860286 -0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8359567 1.3099504 1.2297537 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.6637112637 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000076 -0.000243 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587883446 A.U. after 12 cycles NFock= 12 Conv=0.47D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000087960 0.000028121 0.000005191 2 6 0.000013336 -0.000014898 -0.000030901 3 1 0.000004246 -0.000005212 0.000008312 4 1 0.000004145 0.000011016 0.000004668 5 1 0.000000973 0.000001442 0.000000851 6 6 0.000043952 0.000012813 -0.000005864 7 1 -0.000006877 -0.000004366 0.000001230 8 1 -0.000009798 -0.000005586 -0.000003913 9 1 -0.000005428 -0.000009526 0.000001016 10 6 0.000019392 -0.000019262 0.000032371 11 1 0.000000274 0.000000382 -0.000001196 12 1 0.000003709 0.000007526 -0.000004261 13 1 0.000002932 -0.000007142 -0.000005020 14 6 -0.000034204 -0.000043750 -0.000009348 15 1 0.000007930 0.000011430 -0.000012131 16 1 0.000012222 0.000014852 0.000015124 17 6 0.000039494 0.000018786 0.000007553 18 7 -0.000008337 0.000003373 -0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087960 RMS 0.000019624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034156 RMS 0.000008547 Search for a local minimum. Step number 23 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.22D-07 DEPred=-8.73D-08 R= 2.54D+00 Trust test= 2.54D+00 RLast= 6.49D-03 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00233 0.00314 0.00471 Eigenvalues --- 0.00682 0.01831 0.02913 0.04186 0.05270 Eigenvalues --- 0.05304 0.05353 0.05568 0.05647 0.05720 Eigenvalues --- 0.07337 0.07781 0.08254 0.09373 0.10261 Eigenvalues --- 0.12067 0.15292 0.15863 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16015 0.16032 0.16359 Eigenvalues --- 0.16854 0.17714 0.29652 0.30998 0.33590 Eigenvalues --- 0.34422 0.34760 0.34770 0.34782 0.34827 Eigenvalues --- 0.34844 0.34850 0.34853 0.35390 0.35760 Eigenvalues --- 0.36163 0.49847 1.24546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.07200133D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.97685 -1.32496 0.12650 0.35159 -0.12997 Iteration 1 RMS(Cart)= 0.00103310 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75424 0.00001 0.00011 -0.00002 0.00008 2.75432 R2 2.75130 0.00002 0.00012 0.00002 0.00014 2.75144 R3 2.75425 0.00002 0.00009 0.00003 0.00012 2.75437 R4 5.66818 -0.00001 -0.00200 -0.00054 -0.00254 5.66564 R5 2.09080 0.00001 0.00000 0.00000 0.00000 2.09080 R6 2.06677 -0.00001 -0.00002 0.00000 -0.00002 2.06675 R7 2.06852 0.00000 -0.00002 0.00001 -0.00001 2.06851 R8 2.06854 0.00000 -0.00003 0.00001 -0.00002 2.06852 R9 2.06854 -0.00001 -0.00002 -0.00001 -0.00003 2.06851 R10 2.09150 0.00000 -0.00002 0.00000 -0.00002 2.09148 R11 2.06852 0.00000 -0.00002 0.00001 -0.00001 2.06850 R12 2.06676 -0.00001 -0.00002 0.00001 -0.00001 2.06675 R13 2.09080 0.00001 0.00000 0.00000 0.00000 2.09080 R14 2.04475 0.00000 0.00000 -0.00001 0.00000 2.04474 R15 2.04475 0.00000 0.00000 -0.00001 -0.00001 2.04475 R16 2.61583 -0.00003 -0.00010 0.00003 -0.00007 2.61576 R17 2.22302 0.00000 0.00001 -0.00001 0.00000 2.22303 A1 1.95544 -0.00001 -0.00011 -0.00009 -0.00020 1.95524 A2 1.94664 0.00000 -0.00007 -0.00002 -0.00009 1.94655 A3 1.77224 0.00001 0.00073 0.00014 0.00087 1.77310 A4 1.95542 -0.00001 -0.00014 0.00000 -0.00013 1.95528 A5 2.04821 0.00000 -0.00092 -0.00021 -0.00113 2.04708 A6 1.77182 0.00001 0.00062 0.00022 0.00084 1.77266 A7 1.96889 -0.00001 -0.00006 -0.00004 -0.00011 1.96878 A8 1.91341 -0.00001 -0.00007 -0.00002 -0.00009 1.91332 A9 1.91605 0.00000 -0.00005 0.00005 0.00000 1.91605 A10 1.88925 0.00001 0.00006 0.00002 0.00008 1.88934 A11 1.88380 0.00001 0.00007 0.00002 0.00009 1.88389 A12 1.89060 0.00000 0.00006 -0.00003 0.00004 1.89064 A13 1.91721 -0.00001 -0.00008 0.00003 -0.00006 1.91716 A14 1.91722 -0.00001 -0.00007 -0.00002 -0.00009 1.91713 A15 1.97281 -0.00001 -0.00011 0.00003 -0.00008 1.97273 A16 1.88837 0.00001 0.00010 -0.00003 0.00006 1.88843 A17 1.88298 0.00001 0.00009 0.00000 0.00009 1.88307 A18 1.88298 0.00001 0.00009 0.00000 0.00009 1.88307 A19 1.91601 0.00000 -0.00005 0.00005 0.00000 1.91601 A20 1.91344 -0.00001 -0.00007 -0.00001 -0.00008 1.91336 A21 1.96885 0.00000 -0.00008 0.00001 -0.00007 1.96877 A22 1.89057 0.00000 0.00007 -0.00003 0.00003 1.89061 A23 1.88380 0.00000 0.00008 0.00000 0.00007 1.88388 A24 1.88932 0.00001 0.00006 -0.00001 0.00005 1.88937 A25 1.56437 0.00000 0.00034 -0.00004 0.00029 1.56466 A26 1.56479 0.00000 0.00029 -0.00006 0.00023 1.56502 A27 1.58693 -0.00002 -0.00077 0.00016 -0.00061 1.58632 A28 2.08476 -0.00001 -0.00020 -0.00005 -0.00025 2.08452 A29 2.09925 0.00001 0.00009 0.00002 0.00011 2.09936 A30 2.09916 0.00001 0.00011 0.00003 0.00014 2.09930 A31 3.12764 0.00001 0.00024 -0.00011 0.00013 3.12778 A32 3.13532 0.00001 0.00020 -0.00005 0.00015 3.13547 D1 1.11919 0.00000 0.00038 0.00015 0.00054 1.11973 D2 -3.05729 0.00000 0.00037 0.00014 0.00051 -3.05678 D3 -0.98242 0.00000 0.00037 0.00012 0.00049 -0.98193 D4 -1.08874 0.00001 0.00071 0.00024 0.00095 -1.08779 D5 1.01797 0.00001 0.00070 0.00022 0.00092 1.01889 D6 3.09284 0.00001 0.00070 0.00021 0.00091 3.09374 D7 -2.96388 0.00000 -0.00031 -0.00007 -0.00038 -2.96426 D8 -0.85717 0.00000 -0.00033 -0.00008 -0.00041 -0.85758 D9 1.21770 0.00000 -0.00032 -0.00010 -0.00042 1.21728 D10 1.00259 0.00000 0.00024 -0.00037 -0.00013 1.00246 D11 3.07776 0.00000 0.00026 -0.00041 -0.00014 3.07762 D12 -1.10141 0.00000 0.00026 -0.00041 -0.00015 -1.10156 D13 -3.07743 0.00000 -0.00005 -0.00047 -0.00052 -3.07795 D14 -1.00226 -0.00001 -0.00003 -0.00050 -0.00053 -1.00279 D15 1.10175 -0.00001 -0.00004 -0.00050 -0.00054 1.10121 D16 -1.03770 0.00000 0.00001 -0.00033 -0.00032 -1.03802 D17 1.03746 0.00000 0.00004 -0.00037 -0.00033 1.03714 D18 3.14148 0.00000 0.00003 -0.00037 -0.00034 3.14114 D19 -3.09315 -0.00001 -0.00080 0.00024 -0.00056 -3.09372 D20 -1.01832 -0.00001 -0.00079 0.00022 -0.00057 -1.01889 D21 1.08847 -0.00001 -0.00082 0.00020 -0.00061 1.08785 D22 0.98209 0.00001 -0.00049 0.00038 -0.00011 0.98198 D23 3.05692 0.00000 -0.00048 0.00036 -0.00012 3.05680 D24 -1.11948 0.00000 -0.00050 0.00034 -0.00016 -1.11964 D25 -1.21774 0.00000 0.00029 0.00049 0.00078 -1.21696 D26 0.85709 0.00000 0.00030 0.00048 0.00077 0.85786 D27 2.96388 0.00000 0.00028 0.00046 0.00073 2.96461 D28 3.10592 0.00001 0.00011 -0.00033 -0.00022 3.10570 D29 -1.09243 0.00000 -0.00010 -0.00038 -0.00047 -1.09290 D30 1.00670 0.00001 0.00002 -0.00035 -0.00033 1.00637 D31 -1.03980 0.00000 -0.00002 -0.00046 -0.00048 -1.04028 D32 1.04503 -0.00001 -0.00022 -0.00051 -0.00073 1.04430 D33 -3.13902 0.00000 -0.00011 -0.00049 -0.00059 -3.13961 D34 1.09733 0.00000 -0.00025 -0.00042 -0.00067 1.09666 D35 -3.10102 -0.00001 -0.00045 -0.00047 -0.00092 -3.10194 D36 -1.00189 0.00000 -0.00034 -0.00044 -0.00078 -1.00267 Item Value Threshold Converged? Maximum Force 0.000034 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.003179 0.000060 NO RMS Displacement 0.001033 0.000040 NO Predicted change in Energy=-4.709474D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.999052 -0.145782 -0.000627 2 6 0 0.778589 -0.934270 -1.206470 3 1 0 1.478397 -1.786616 -1.295376 4 1 0 -0.241943 -1.327525 -1.206736 5 1 0 0.903839 -0.301556 -2.090862 6 6 0 2.305336 0.497299 0.000070 7 1 0 2.407638 1.131791 -0.886009 8 1 0 2.407473 1.130134 0.887344 9 1 0 3.143654 -0.225296 -0.000525 10 6 0 0.778515 -0.936897 1.203511 11 1 0 0.903694 -0.306072 2.089258 12 1 0 -0.242006 -1.330165 1.202908 13 1 0 1.478365 -1.789391 1.290632 14 6 0 -1.411011 1.637578 0.002022 15 1 0 -1.079911 2.072486 0.935841 16 1 0 -1.082681 2.072171 -0.932925 17 6 0 -2.251540 0.537798 0.003407 18 7 0 -2.951677 -0.407540 0.004543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457523 0.000000 3 H 2.144407 1.106404 0.000000 4 H 2.095538 1.093679 1.782748 0.000000 5 H 2.098193 1.094607 1.779977 1.774009 0.000000 6 C 1.455998 2.415799 2.752867 3.357825 2.640901 7 H 2.097667 2.650491 3.090011 3.629239 2.401576 8 H 2.097643 3.361411 3.759638 4.176681 3.630477 9 H 2.146076 2.747814 2.624393 3.759271 3.064652 10 C 1.457549 2.409982 2.730621 2.646358 3.357418 11 H 2.098191 3.357395 3.738721 3.635852 4.180122 12 H 2.095587 2.646403 3.067500 2.409645 3.635921 13 H 2.144422 2.730648 2.586010 3.067512 3.738749 14 C 2.998129 3.587367 4.664442 3.408760 3.674090 15 H 3.181159 4.133292 5.139644 4.105228 4.328080 16 H 3.181525 3.546524 4.645506 3.512797 3.304793 17 C 3.321693 3.579451 4.582812 2.997058 3.879033 18 N 3.959394 3.957130 4.818423 3.107447 4.389415 6 7 8 9 10 6 C 0.000000 7 H 1.094614 0.000000 8 H 1.094608 1.773353 0.000000 9 H 1.106762 1.779743 1.779737 0.000000 10 C 2.415858 3.361488 2.650676 2.747719 0.000000 11 H 2.640968 3.630634 2.401799 3.064497 1.094604 12 H 3.357886 4.176770 3.629379 3.759213 1.093675 13 H 2.752887 3.759603 3.090228 2.624246 1.106402 14 C 3.887347 3.953036 3.952482 4.920902 3.586854 15 H 3.849257 4.045620 3.612787 4.898478 3.547081 16 H 3.850890 3.615085 4.047467 4.899962 4.133147 17 C 4.557057 4.780359 4.778976 5.448894 3.577179 18 N 5.334317 5.646670 5.644845 6.098057 3.953743 11 12 13 14 15 11 H 0.000000 12 H 1.773982 0.000000 13 H 1.779968 1.782768 0.000000 14 C 3.673171 3.408254 4.664025 0.000000 15 H 3.304935 3.514462 4.645940 1.082031 0.000000 16 H 4.328430 4.104194 5.139536 1.082034 1.868769 17 C 3.875357 2.994381 4.580934 1.384199 2.144158 18 N 4.384087 3.103165 4.815477 2.560501 3.243664 16 17 18 16 H 0.000000 17 C 2.144120 0.000000 18 N 3.243602 1.176374 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.053317 0.013397 0.000023 2 6 0 0.959821 -0.799106 -1.206407 3 1 0 1.783933 -1.532023 -1.294719 4 1 0 0.012981 -1.346485 -1.208158 5 1 0 0.986105 -0.154094 -2.090394 6 6 0 2.243518 0.852054 0.002675 7 1 0 2.246860 1.495248 -0.883027 8 1 0 2.244765 1.492560 0.890322 9 1 0 3.184136 0.268822 0.002904 10 6 0 0.957182 -0.803108 1.203571 11 1 0 0.981503 -0.160997 2.089720 12 1 0 0.010354 -1.350498 1.201482 13 1 0 1.781141 -1.536267 1.291285 14 6 0 -1.605060 1.399690 0.000192 15 1 0 -1.346880 1.880312 0.934610 16 1 0 -1.347259 1.880652 -0.934159 17 6 0 -2.264072 0.182435 0.000059 18 7 0 -2.808455 -0.860400 -0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8345757 1.3110104 1.2305412 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.6936877925 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000248 -0.000034 -0.000066 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5077 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587883520 A.U. after 11 cycles NFock= 11 Conv=0.92D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7655, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000011521 0.000008701 0.000002334 2 6 -0.000002359 -0.000008851 0.000000178 3 1 -0.000000340 -0.000001070 -0.000001421 4 1 -0.000001139 -0.000000186 -0.000002494 5 1 -0.000001524 -0.000000402 0.000002007 6 6 0.000003781 -0.000001781 0.000004661 7 1 -0.000001312 -0.000001201 0.000002738 8 1 0.000002793 0.000000638 0.000001364 9 1 -0.000000590 -0.000002497 -0.000001129 10 6 0.000008512 0.000000603 -0.000003901 11 1 -0.000000063 0.000000562 -0.000000217 12 1 -0.000000727 0.000002163 -0.000000085 13 1 -0.000000400 -0.000000932 -0.000001773 14 6 0.000003230 -0.000007074 -0.000003751 15 1 -0.000000314 0.000002782 -0.000001093 16 1 0.000002257 0.000004382 0.000003153 17 6 -0.000002770 -0.000000794 -0.000000609 18 7 0.000002485 0.000004958 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011521 RMS 0.000003437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007933 RMS 0.000002374 Search for a local minimum. Step number 24 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -7.44D-08 DEPred=-4.71D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.62D-03 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00202 0.00230 0.00239 0.00293 0.00413 Eigenvalues --- 0.00719 0.01836 0.02299 0.04182 0.05272 Eigenvalues --- 0.05305 0.05352 0.05553 0.05647 0.05720 Eigenvalues --- 0.07292 0.07786 0.08606 0.09481 0.10263 Eigenvalues --- 0.11837 0.14960 0.15665 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16019 0.16050 0.16258 Eigenvalues --- 0.16812 0.17598 0.29146 0.31125 0.33607 Eigenvalues --- 0.34422 0.34761 0.34772 0.34789 0.34820 Eigenvalues --- 0.34842 0.34844 0.34854 0.35264 0.35836 Eigenvalues --- 0.36034 0.48457 1.24490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.59230737D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87950 0.48314 -0.64450 0.46905 -0.18719 Iteration 1 RMS(Cart)= 0.00031868 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75432 0.00001 0.00003 0.00001 0.00004 2.75436 R2 2.75144 0.00000 0.00003 0.00000 0.00003 2.75147 R3 2.75437 -0.00001 0.00002 -0.00001 0.00000 2.75437 R4 5.66564 0.00000 -0.00035 -0.00029 -0.00064 5.66500 R5 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R6 2.06675 0.00000 -0.00001 0.00000 0.00000 2.06675 R7 2.06851 0.00000 -0.00001 0.00000 -0.00001 2.06850 R8 2.06852 0.00000 -0.00001 0.00000 -0.00001 2.06851 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 2.09148 0.00000 0.00000 0.00000 0.00000 2.09147 R11 2.06850 0.00000 -0.00001 0.00000 0.00000 2.06850 R12 2.06675 0.00000 -0.00001 0.00000 0.00000 2.06674 R13 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R14 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R15 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R16 2.61576 0.00000 -0.00004 0.00003 -0.00001 2.61574 R17 2.22303 0.00000 0.00001 -0.00001 0.00000 2.22302 A1 1.95524 0.00000 -0.00003 0.00001 -0.00002 1.95521 A2 1.94655 0.00000 -0.00002 -0.00002 -0.00004 1.94651 A3 1.77310 0.00000 0.00005 0.00001 0.00005 1.77315 A4 1.95528 -0.00001 -0.00006 -0.00002 -0.00008 1.95520 A5 2.04708 0.00000 0.00002 -0.00003 -0.00001 2.04707 A6 1.77266 0.00001 0.00006 0.00006 0.00012 1.77278 A7 1.96878 0.00000 -0.00001 0.00000 -0.00001 1.96878 A8 1.91332 0.00000 0.00000 0.00001 0.00001 1.91332 A9 1.91605 0.00000 -0.00003 0.00001 -0.00001 1.91603 A10 1.88934 0.00000 0.00001 0.00000 0.00001 1.88935 A11 1.88389 0.00000 0.00001 0.00000 0.00001 1.88390 A12 1.89064 0.00000 0.00002 -0.00002 -0.00001 1.89063 A13 1.91716 0.00000 -0.00002 0.00000 -0.00002 1.91714 A14 1.91713 0.00000 -0.00001 0.00002 0.00001 1.91714 A15 1.97273 0.00000 -0.00003 0.00001 -0.00002 1.97270 A16 1.88843 0.00000 0.00002 -0.00002 0.00000 1.88844 A17 1.88307 0.00000 0.00002 0.00000 0.00002 1.88308 A18 1.88307 0.00000 0.00002 0.00000 0.00002 1.88308 A19 1.91601 0.00000 -0.00002 0.00002 0.00000 1.91601 A20 1.91336 0.00000 0.00000 -0.00001 -0.00002 1.91334 A21 1.96877 0.00000 -0.00002 0.00000 -0.00002 1.96875 A22 1.89061 0.00000 0.00002 -0.00001 0.00001 1.89061 A23 1.88388 0.00000 0.00002 0.00000 0.00002 1.88390 A24 1.88937 0.00000 0.00001 0.00000 0.00001 1.88939 A25 1.56466 0.00000 -0.00001 0.00002 0.00001 1.56468 A26 1.56502 0.00000 -0.00001 0.00001 0.00000 1.56502 A27 1.58632 0.00000 0.00012 -0.00003 0.00009 1.58641 A28 2.08452 0.00000 -0.00006 0.00000 -0.00006 2.08446 A29 2.09936 0.00000 0.00003 0.00000 0.00002 2.09939 A30 2.09930 0.00000 0.00003 0.00000 0.00004 2.09933 A31 3.12778 0.00000 0.00005 -0.00004 0.00001 3.12779 A32 3.13547 0.00000 0.00004 -0.00003 0.00001 3.13549 D1 1.11973 0.00000 0.00001 -0.00012 -0.00011 1.11962 D2 -3.05678 0.00000 0.00001 -0.00011 -0.00009 -3.05688 D3 -0.98193 0.00000 0.00002 -0.00012 -0.00011 -0.98203 D4 -1.08779 0.00000 0.00013 -0.00008 0.00005 -1.08774 D5 1.01889 0.00000 0.00013 -0.00007 0.00006 1.01895 D6 3.09374 0.00000 0.00013 -0.00008 0.00005 3.09379 D7 -2.96426 0.00000 0.00004 -0.00014 -0.00010 -2.96435 D8 -0.85758 0.00000 0.00005 -0.00013 -0.00008 -0.85766 D9 1.21728 0.00000 0.00005 -0.00015 -0.00010 1.21718 D10 1.00246 0.00000 0.00014 0.00014 0.00028 1.00274 D11 3.07762 0.00000 0.00015 0.00012 0.00028 3.07790 D12 -1.10156 0.00000 0.00015 0.00014 0.00029 -1.10128 D13 -3.07795 0.00000 0.00004 0.00010 0.00014 -3.07781 D14 -1.00279 0.00000 0.00005 0.00009 0.00014 -1.00265 D15 1.10121 0.00000 0.00005 0.00010 0.00015 1.10136 D16 -1.03802 0.00000 0.00009 0.00014 0.00023 -1.03779 D17 1.03714 0.00000 0.00010 0.00013 0.00023 1.03737 D18 3.14114 0.00000 0.00010 0.00014 0.00024 3.14138 D19 -3.09372 0.00000 -0.00021 -0.00002 -0.00024 -3.09395 D20 -1.01889 0.00000 -0.00021 -0.00003 -0.00024 -1.01913 D21 1.08785 0.00000 -0.00021 -0.00004 -0.00025 1.08760 D22 0.98198 0.00000 -0.00011 0.00000 -0.00011 0.98187 D23 3.05680 0.00000 -0.00010 -0.00001 -0.00011 3.05669 D24 -1.11964 0.00000 -0.00010 -0.00002 -0.00012 -1.11976 D25 -1.21696 0.00000 -0.00014 0.00001 -0.00014 -1.21710 D26 0.85786 0.00000 -0.00013 0.00000 -0.00014 0.85772 D27 2.96461 0.00000 -0.00013 -0.00001 -0.00015 2.96446 D28 3.10570 0.00000 -0.00007 -0.00038 -0.00046 3.10525 D29 -1.09290 0.00000 -0.00013 -0.00038 -0.00052 -1.09342 D30 1.00637 0.00000 -0.00010 -0.00038 -0.00048 1.00589 D31 -1.04028 0.00000 -0.00007 -0.00038 -0.00045 -1.04073 D32 1.04430 0.00000 -0.00013 -0.00038 -0.00051 1.04379 D33 -3.13961 0.00000 -0.00010 -0.00038 -0.00047 -3.14009 D34 1.09666 0.00000 -0.00009 -0.00038 -0.00047 1.09619 D35 -3.10194 0.00000 -0.00015 -0.00038 -0.00053 -3.10247 D36 -1.00267 0.00000 -0.00011 -0.00038 -0.00049 -1.00316 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.001676 0.000060 NO RMS Displacement 0.000319 0.000040 NO Predicted change in Energy=-6.301985D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.998931 -0.145720 -0.000573 2 6 0 0.778440 -0.934346 -1.206345 3 1 0 1.478328 -1.786628 -1.295228 4 1 0 -0.242056 -1.327691 -1.206504 5 1 0 0.903558 -0.301687 -2.090792 6 6 0 2.305231 0.497364 -0.000008 7 1 0 2.407366 1.131968 -0.886019 8 1 0 2.407527 1.130082 0.887332 9 1 0 3.143528 -0.225253 -0.000851 10 6 0 0.778623 -0.936816 1.203621 11 1 0 0.904041 -0.305993 2.089335 12 1 0 -0.241924 -1.330013 1.203239 13 1 0 1.478445 -1.789351 1.290561 14 6 0 -1.410841 1.637464 0.002106 15 1 0 -1.079938 2.072105 0.936119 16 1 0 -1.082280 2.072369 -0.932613 17 6 0 -2.251475 0.537774 0.002969 18 7 0 -2.951721 -0.407481 0.003655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457543 0.000000 3 H 2.144419 1.106404 0.000000 4 H 2.095561 1.093678 1.782755 0.000000 5 H 2.098198 1.094604 1.779981 1.774001 0.000000 6 C 1.456014 2.415809 2.752814 3.357846 2.640937 7 H 2.097663 2.650596 3.090108 3.629334 2.401724 8 H 2.097663 3.361439 3.759545 4.176732 3.630579 9 H 2.146071 2.747665 2.624156 3.759141 3.064499 10 C 1.457550 2.409967 2.730570 2.646370 3.357403 11 H 2.098191 3.357396 3.738630 3.635927 4.180129 12 H 2.095575 2.646467 3.067589 2.409745 3.635962 13 H 2.144408 2.730491 2.585791 3.067342 3.738608 14 C 2.997791 3.587131 4.664202 3.408657 3.673822 15 H 3.180855 4.133094 5.139403 4.105057 4.327971 16 H 3.181204 3.546483 4.645434 3.513032 3.304704 17 C 3.321493 3.579101 4.582531 2.996757 3.878500 18 N 3.959316 3.956739 4.818140 3.107017 4.388744 6 7 8 9 10 6 C 0.000000 7 H 1.094609 0.000000 8 H 1.094609 1.773352 0.000000 9 H 1.106760 1.779749 1.779747 0.000000 10 C 2.415807 3.361438 2.650554 2.747699 0.000000 11 H 2.640847 3.630489 2.401582 3.064425 1.094604 12 H 3.357843 4.176731 3.629250 3.759203 1.093673 13 H 2.752855 3.759588 3.090126 2.624243 1.106402 14 C 3.887032 3.952593 3.952340 4.920569 3.586685 15 H 3.849093 4.045409 3.612784 4.898310 3.546747 16 H 3.850406 3.614437 4.047081 4.899459 4.132995 17 C 4.556886 4.779975 4.779041 5.448695 3.577356 18 N 5.334257 5.646347 5.645044 6.097973 3.954185 11 12 13 14 15 11 H 0.000000 12 H 1.773984 0.000000 13 H 1.779981 1.782775 0.000000 14 C 3.673177 3.408079 4.663813 0.000000 15 H 3.304759 3.513976 4.645622 1.082030 0.000000 16 H 4.328308 4.104176 5.139329 1.082033 1.868734 17 C 3.875842 2.994590 4.581016 1.384192 2.144164 18 N 4.384890 3.103718 4.815813 2.560491 3.243672 16 17 18 16 H 0.000000 17 C 2.144135 0.000000 18 N 3.243619 1.176372 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.053199 0.013408 0.000001 2 6 0 0.959471 -0.799765 -1.205983 3 1 0 1.783619 -1.532668 -1.294089 4 1 0 0.012667 -1.347206 -1.207226 5 1 0 0.985499 -0.155220 -2.090314 6 6 0 2.243437 0.852041 0.001949 7 1 0 2.246461 1.494929 -0.883971 8 1 0 2.245026 1.492848 0.889379 9 1 0 3.184023 0.268761 0.002027 10 6 0 0.957471 -0.802508 1.203982 11 1 0 0.982195 -0.159973 2.089811 12 1 0 0.010592 -1.349810 1.202516 13 1 0 1.781405 -1.535695 1.291699 14 6 0 -1.604829 1.399639 0.000040 15 1 0 -1.346632 1.880373 0.934395 16 1 0 -1.346996 1.880525 -0.934339 17 6 0 -2.263989 0.182472 0.000034 18 7 0 -2.808517 -0.860284 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8347016 1.3110834 1.2306137 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.6977528145 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 -0.000043 0.000014 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587883528 A.U. after 10 cycles NFock= 10 Conv=0.36D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7655, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003349 -0.000000037 0.000003749 2 6 -0.000002917 0.000000013 0.000004552 3 1 -0.000000827 0.000000387 0.000000028 4 1 -0.000001165 0.000000440 -0.000001173 5 1 -0.000000651 -0.000000032 0.000000117 6 6 -0.000002870 -0.000002066 -0.000002304 7 1 0.000002156 0.000000113 -0.000000285 8 1 0.000001340 -0.000000206 -0.000000355 9 1 0.000000403 -0.000000845 0.000000168 10 6 0.000001917 -0.000001020 -0.000004620 11 1 -0.000000650 -0.000000399 -0.000000330 12 1 -0.000001797 -0.000001365 0.000001127 13 1 -0.000001308 -0.000000262 0.000001128 14 6 0.000007843 0.000003846 -0.000002555 15 1 -0.000001327 0.000000066 0.000001371 16 1 0.000000717 0.000001171 0.000000159 17 6 -0.000004786 -0.000000050 -0.000001283 18 7 0.000000573 0.000000244 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007843 RMS 0.000002081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004741 RMS 0.000001220 Search for a local minimum. Step number 25 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -8.43D-09 DEPred=-6.30D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.84D-03 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00124 0.00230 0.00273 0.00306 0.00428 Eigenvalues --- 0.00683 0.01838 0.02398 0.04401 0.05285 Eigenvalues --- 0.05312 0.05350 0.05555 0.05647 0.05726 Eigenvalues --- 0.06943 0.07781 0.08492 0.09419 0.10269 Eigenvalues --- 0.12109 0.15039 0.15672 0.15994 0.16000 Eigenvalues --- 0.16000 0.16013 0.16017 0.16229 0.16640 Eigenvalues --- 0.16827 0.17677 0.29257 0.32068 0.33668 Eigenvalues --- 0.34422 0.34761 0.34775 0.34818 0.34829 Eigenvalues --- 0.34843 0.34845 0.35005 0.35327 0.35839 Eigenvalues --- 0.36150 0.48207 1.24515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.75499640D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.39303 -0.18677 -0.45758 0.35142 -0.10010 Iteration 1 RMS(Cart)= 0.00033799 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75436 0.00000 0.00001 0.00000 0.00000 2.75436 R2 2.75147 0.00000 0.00001 -0.00001 0.00001 2.75148 R3 2.75437 0.00000 0.00000 0.00000 0.00000 2.75437 R4 5.66500 0.00000 -0.00030 -0.00003 -0.00033 5.66468 R5 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R6 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R7 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R8 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 R11 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R12 2.06674 0.00000 0.00000 0.00000 0.00000 2.06675 R13 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R14 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R15 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R16 2.61574 0.00000 0.00000 0.00000 0.00000 2.61574 R17 2.22302 0.00000 0.00000 0.00000 0.00000 2.22302 A1 1.95521 0.00000 -0.00003 0.00001 -0.00002 1.95520 A2 1.94651 0.00000 -0.00002 0.00000 -0.00003 1.94648 A3 1.77315 0.00000 0.00000 -0.00003 -0.00003 1.77313 A4 1.95520 0.00000 -0.00003 0.00002 -0.00001 1.95519 A5 2.04707 0.00000 0.00003 -0.00003 0.00000 2.04707 A6 1.77278 0.00000 0.00005 0.00003 0.00008 1.77285 A7 1.96878 0.00000 -0.00001 0.00001 -0.00001 1.96877 A8 1.91332 0.00000 0.00000 0.00001 0.00001 1.91334 A9 1.91603 0.00000 0.00001 -0.00002 -0.00001 1.91602 A10 1.88935 0.00000 0.00001 0.00001 0.00001 1.88936 A11 1.88390 0.00000 0.00000 0.00000 0.00000 1.88390 A12 1.89063 0.00000 -0.00001 0.00000 -0.00001 1.89062 A13 1.91714 0.00000 0.00000 0.00001 0.00001 1.91715 A14 1.91714 0.00000 0.00000 0.00000 0.00001 1.91715 A15 1.97270 0.00000 0.00000 -0.00001 -0.00001 1.97270 A16 1.88844 0.00000 -0.00001 0.00000 -0.00001 1.88843 A17 1.88308 0.00000 0.00000 0.00000 0.00000 1.88309 A18 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A19 1.91601 0.00000 0.00001 -0.00002 -0.00001 1.91601 A20 1.91334 0.00000 0.00000 0.00001 0.00001 1.91335 A21 1.96875 0.00000 -0.00001 0.00001 0.00000 1.96876 A22 1.89061 0.00000 -0.00001 0.00000 0.00000 1.89061 A23 1.88390 0.00000 0.00000 0.00000 0.00000 1.88390 A24 1.88939 0.00000 0.00000 0.00000 0.00000 1.88938 A25 1.56468 0.00000 -0.00002 0.00004 0.00002 1.56470 A26 1.56502 0.00000 -0.00003 0.00003 0.00000 1.56502 A27 1.58641 0.00000 0.00009 -0.00001 0.00008 1.58649 A28 2.08446 0.00000 -0.00003 0.00002 -0.00001 2.08445 A29 2.09939 0.00000 0.00001 -0.00001 0.00000 2.09938 A30 2.09933 0.00000 0.00002 0.00000 0.00002 2.09935 A31 3.12779 0.00000 -0.00003 0.00001 -0.00002 3.12777 A32 3.13549 0.00000 -0.00002 0.00000 -0.00002 3.13547 D1 1.11962 0.00000 -0.00006 0.00007 0.00000 1.11962 D2 -3.05688 0.00000 -0.00006 0.00008 0.00002 -3.05685 D3 -0.98203 0.00000 -0.00007 0.00007 0.00001 -0.98202 D4 -1.08774 0.00000 0.00001 0.00004 0.00005 -1.08769 D5 1.01895 0.00000 0.00001 0.00006 0.00007 1.01902 D6 3.09379 0.00000 0.00000 0.00005 0.00005 3.09385 D7 -2.96435 0.00000 -0.00004 0.00002 -0.00002 -2.96437 D8 -0.85766 0.00000 -0.00004 0.00004 0.00000 -0.85766 D9 1.21718 0.00000 -0.00004 0.00003 -0.00001 1.21717 D10 1.00274 0.00000 0.00003 -0.00003 0.00000 1.00274 D11 3.07790 0.00000 0.00002 -0.00002 0.00000 3.07789 D12 -1.10128 0.00000 0.00002 -0.00002 0.00000 -1.10128 D13 -3.07781 0.00000 -0.00004 -0.00001 -0.00005 -3.07786 D14 -1.00265 0.00000 -0.00005 0.00000 -0.00005 -1.00271 D15 1.10136 0.00000 -0.00005 -0.00001 -0.00005 1.10131 D16 -1.03779 0.00000 0.00002 0.00002 0.00004 -1.03775 D17 1.03737 0.00000 0.00002 0.00003 0.00004 1.03741 D18 3.14138 0.00000 0.00002 0.00002 0.00004 3.14142 D19 -3.09395 0.00000 0.00002 0.00002 0.00004 -3.09391 D20 -1.01913 0.00000 0.00002 0.00002 0.00004 -1.01910 D21 1.08760 0.00000 0.00001 0.00003 0.00004 1.08765 D22 0.98187 0.00000 0.00009 0.00000 0.00009 0.98196 D23 3.05669 0.00000 0.00009 0.00000 0.00008 3.05677 D24 -1.11976 0.00000 0.00008 0.00001 0.00009 -1.11967 D25 -1.21710 0.00000 0.00004 0.00000 0.00004 -1.21706 D26 0.85772 0.00000 0.00003 0.00000 0.00004 0.85776 D27 2.96446 0.00000 0.00002 0.00001 0.00004 2.96450 D28 3.10525 0.00000 -0.00026 -0.00031 -0.00057 3.10468 D29 -1.09342 0.00000 -0.00029 -0.00029 -0.00058 -1.09400 D30 1.00589 0.00000 -0.00027 -0.00029 -0.00057 1.00532 D31 -1.04073 0.00000 -0.00028 -0.00033 -0.00061 -1.04133 D32 1.04379 0.00000 -0.00031 -0.00031 -0.00062 1.04317 D33 -3.14009 0.00000 -0.00029 -0.00031 -0.00060 -3.14069 D34 1.09619 0.00000 -0.00026 -0.00030 -0.00056 1.09564 D35 -3.10247 0.00000 -0.00029 -0.00028 -0.00057 -3.10304 D36 -1.00316 0.00000 -0.00027 -0.00029 -0.00055 -1.00372 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.001916 0.000060 NO RMS Displacement 0.000338 0.000040 NO Predicted change in Energy=-1.982430D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.998890 -0.145691 -0.000498 2 6 0 0.778268 -0.934390 -1.206199 3 1 0 1.478148 -1.786675 -1.295102 4 1 0 -0.242232 -1.327724 -1.206244 5 1 0 0.903297 -0.301777 -2.090690 6 6 0 2.305196 0.497390 -0.000136 7 1 0 2.407233 1.131937 -0.886200 8 1 0 2.407610 1.130169 0.887148 9 1 0 3.143483 -0.225238 -0.001033 10 6 0 0.778766 -0.936761 1.203747 11 1 0 0.904232 -0.305894 2.089422 12 1 0 -0.241754 -1.330034 1.203496 13 1 0 1.478657 -1.789243 1.290647 14 6 0 -1.410742 1.637393 0.002243 15 1 0 -1.080099 2.071693 0.936507 16 1 0 -1.081935 2.072664 -0.932219 17 6 0 -2.251469 0.537772 0.002475 18 7 0 -2.951766 -0.407444 0.002641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457545 0.000000 3 H 2.144416 1.106402 0.000000 4 H 2.095569 1.093678 1.782762 0.000000 5 H 2.098191 1.094603 1.779982 1.773992 0.000000 6 C 1.456019 2.415801 2.752799 3.357846 2.640911 7 H 2.097673 2.650592 3.090096 3.629329 2.401699 8 H 2.097671 3.361438 3.759534 4.176744 3.630557 9 H 2.146068 2.747647 2.624127 3.759132 3.064467 10 C 1.457550 2.409948 2.730519 2.646384 3.357385 11 H 2.098187 3.357379 3.738596 3.635923 4.180115 12 H 2.095582 2.646433 3.067503 2.409741 3.635948 13 H 2.144410 2.730487 2.585750 3.067397 3.738588 14 C 2.997619 3.586944 4.664015 3.408486 3.673626 15 H 3.180717 4.132948 5.139233 4.104807 4.327949 16 H 3.181043 3.546518 4.645450 3.513236 3.304719 17 C 3.321439 3.578751 4.582227 2.996349 3.877980 18 N 3.959319 3.956276 4.817734 3.106428 4.388019 6 7 8 9 10 6 C 0.000000 7 H 1.094610 0.000000 8 H 1.094609 1.773348 0.000000 9 H 1.106759 1.779749 1.779748 0.000000 10 C 2.415805 3.361442 2.650579 2.747662 0.000000 11 H 2.640874 3.630523 2.401642 3.064434 1.094603 12 H 3.357851 4.176752 3.629298 3.759161 1.093675 13 H 2.752813 3.759549 3.090102 2.624156 1.106401 14 C 3.886877 3.952436 3.952233 4.920403 3.586618 15 H 3.849150 4.045601 3.612896 4.898318 3.546491 16 H 3.850056 3.614053 4.046643 4.899145 4.132941 17 C 4.556845 4.779778 4.779183 5.448642 3.577656 18 N 5.334266 5.646114 5.645309 6.097973 3.954707 11 12 13 14 15 11 H 0.000000 12 H 1.773982 0.000000 13 H 1.779980 1.782774 0.000000 14 C 3.673117 3.408103 4.663737 0.000000 15 H 3.304498 3.513666 4.645372 1.082031 0.000000 16 H 4.328131 4.104331 5.139270 1.082033 1.868728 17 C 3.876283 2.995013 4.581290 1.384192 2.144163 18 N 4.385623 3.104415 4.816324 2.560491 3.243665 16 17 18 16 H 0.000000 17 C 2.144144 0.000000 18 N 3.243635 1.176372 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.053160 0.013410 -0.000005 2 6 0 0.959075 -0.800388 -1.205542 3 1 0 1.783187 -1.533346 -1.293499 4 1 0 0.012255 -1.347803 -1.206251 5 1 0 0.984867 -0.156293 -2.090207 6 6 0 2.243419 0.852022 0.001146 7 1 0 2.246200 1.494447 -0.885112 8 1 0 2.245291 1.493300 0.888236 9 1 0 3.183987 0.268714 0.001251 10 6 0 0.957822 -0.801918 1.204405 11 1 0 0.982764 -0.158940 2.089906 12 1 0 0.010973 -1.349276 1.203489 13 1 0 1.781821 -1.535016 1.292251 14 6 0 -1.604692 1.399608 -0.000019 15 1 0 -1.346515 1.880373 0.934326 16 1 0 -1.346840 1.880476 -0.934402 17 6 0 -2.263972 0.182506 0.000006 18 7 0 -2.808575 -0.860211 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8347985 1.3111063 1.2306393 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.6994846890 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 -0.000048 0.000010 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587883533 A.U. after 9 cycles NFock= 9 Conv=0.96D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7655, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006172 -0.000004776 0.000002268 2 6 -0.000003577 0.000002156 0.000000934 3 1 -0.000000925 0.000000069 -0.000000107 4 1 -0.000000639 0.000000128 -0.000000198 5 1 -0.000000228 -0.000000533 -0.000000799 6 6 -0.000003634 -0.000001254 -0.000000808 7 1 0.000000997 -0.000000812 -0.000000178 8 1 0.000000883 -0.000000858 0.000000076 9 1 0.000000586 -0.000000609 0.000000069 10 6 0.000000291 0.000002206 -0.000001306 11 1 -0.000000157 -0.000000649 0.000000924 12 1 -0.000000822 -0.000000394 -0.000000174 13 1 -0.000001276 -0.000000431 0.000000462 14 6 0.000005207 0.000007087 -0.000001869 15 1 -0.000000809 -0.000000831 0.000001351 16 1 0.000000661 -0.000000200 -0.000000352 17 6 -0.000001828 0.000000096 -0.000000478 18 7 -0.000000903 -0.000000397 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007087 RMS 0.000001953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004235 RMS 0.000000890 Search for a local minimum. Step number 26 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.32D-09 DEPred=-1.98D-09 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.79D-03 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00230 0.00292 0.00306 0.00442 Eigenvalues --- 0.00668 0.01804 0.02740 0.04170 0.05283 Eigenvalues --- 0.05316 0.05356 0.05563 0.05646 0.05765 Eigenvalues --- 0.07231 0.07752 0.08183 0.09487 0.10263 Eigenvalues --- 0.12038 0.14723 0.15301 0.15974 0.16000 Eigenvalues --- 0.16000 0.16012 0.16042 0.16249 0.16705 Eigenvalues --- 0.16839 0.17730 0.29241 0.32233 0.33700 Eigenvalues --- 0.34421 0.34761 0.34780 0.34807 0.34831 Eigenvalues --- 0.34845 0.34846 0.35068 0.35338 0.35860 Eigenvalues --- 0.36303 0.47334 1.24754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.99436524D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.01405 -1.00448 -0.10579 0.14597 -0.04976 Iteration 1 RMS(Cart)= 0.00041449 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75436 0.00000 0.00000 0.00001 0.00000 2.75436 R2 2.75148 0.00000 0.00000 0.00000 0.00000 2.75147 R3 2.75437 0.00000 -0.00001 0.00000 -0.00001 2.75436 R4 5.66468 0.00000 -0.00016 0.00013 -0.00003 5.66465 R5 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R6 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R7 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R8 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 R11 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R12 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R13 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R14 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R15 2.04475 0.00000 0.00000 0.00000 0.00000 2.04474 R16 2.61574 0.00000 0.00001 0.00001 0.00001 2.61576 R17 2.22302 0.00000 0.00000 0.00000 0.00000 2.22302 A1 1.95520 0.00000 0.00001 0.00000 0.00001 1.95520 A2 1.94648 0.00000 -0.00002 0.00002 0.00000 1.94648 A3 1.77313 0.00000 -0.00003 -0.00003 -0.00006 1.77306 A4 1.95519 0.00000 0.00001 0.00000 0.00000 1.95520 A5 2.04707 0.00000 -0.00002 0.00001 -0.00001 2.04706 A6 1.77285 0.00000 0.00005 0.00001 0.00006 1.77292 A7 1.96877 0.00000 0.00000 -0.00001 -0.00001 1.96876 A8 1.91334 0.00000 0.00001 -0.00001 0.00001 1.91334 A9 1.91602 0.00000 -0.00001 0.00002 0.00000 1.91602 A10 1.88936 0.00000 0.00001 0.00000 0.00001 1.88937 A11 1.88390 0.00000 0.00000 0.00000 0.00000 1.88390 A12 1.89062 0.00000 -0.00001 0.00000 -0.00001 1.89061 A13 1.91715 0.00000 0.00001 -0.00001 0.00000 1.91715 A14 1.91715 0.00000 0.00001 -0.00001 0.00001 1.91715 A15 1.97270 0.00000 0.00000 0.00001 0.00001 1.97270 A16 1.88843 0.00000 -0.00001 0.00000 -0.00001 1.88842 A17 1.88309 0.00000 0.00000 0.00000 0.00000 1.88308 A18 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A19 1.91601 0.00000 -0.00001 0.00002 0.00001 1.91602 A20 1.91335 0.00000 0.00001 -0.00002 0.00000 1.91335 A21 1.96876 0.00000 0.00001 -0.00001 0.00000 1.96876 A22 1.89061 0.00000 -0.00001 0.00001 0.00000 1.89061 A23 1.88390 0.00000 0.00000 0.00000 0.00000 1.88390 A24 1.88938 0.00000 0.00000 -0.00001 -0.00001 1.88937 A25 1.56470 0.00000 0.00004 0.00000 0.00004 1.56474 A26 1.56502 0.00000 0.00002 -0.00001 0.00001 1.56503 A27 1.58649 0.00000 0.00004 -0.00005 0.00000 1.58649 A28 2.08445 0.00000 0.00001 0.00000 0.00002 2.08446 A29 2.09938 0.00000 -0.00001 -0.00001 -0.00002 2.09936 A30 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A31 3.12777 0.00000 -0.00002 0.00000 -0.00003 3.12774 A32 3.13547 0.00000 -0.00002 0.00000 -0.00002 3.13544 D1 1.11962 0.00000 -0.00001 0.00000 -0.00001 1.11961 D2 -3.05685 0.00000 0.00001 -0.00001 0.00000 -3.05685 D3 -0.98202 0.00000 0.00000 0.00000 -0.00001 -0.98203 D4 -1.08769 0.00000 -0.00001 -0.00001 -0.00002 -1.08772 D5 1.01902 0.00000 0.00001 -0.00002 -0.00001 1.01900 D6 3.09385 0.00000 0.00000 -0.00001 -0.00002 3.09383 D7 -2.96437 0.00000 -0.00005 -0.00001 -0.00006 -2.96444 D8 -0.85766 0.00000 -0.00003 -0.00003 -0.00005 -0.85771 D9 1.21717 0.00000 -0.00004 -0.00002 -0.00006 1.21711 D10 1.00274 0.00000 0.00002 -0.00002 -0.00001 1.00273 D11 3.07789 0.00000 0.00002 -0.00003 -0.00001 3.07788 D12 -1.10128 0.00000 0.00002 -0.00003 -0.00001 -1.10129 D13 -3.07786 0.00000 0.00001 0.00000 0.00000 -3.07786 D14 -1.00271 0.00000 0.00001 -0.00001 0.00000 -1.00271 D15 1.10131 0.00000 0.00001 0.00000 0.00000 1.10131 D16 -1.03775 0.00000 0.00007 0.00001 0.00008 -1.03767 D17 1.03741 0.00000 0.00007 0.00001 0.00008 1.03749 D18 3.14142 0.00000 0.00007 0.00001 0.00008 3.14150 D19 -3.09391 0.00000 0.00006 -0.00001 0.00005 -3.09386 D20 -1.01910 0.00000 0.00005 0.00001 0.00006 -1.01904 D21 1.08765 0.00000 0.00006 -0.00002 0.00004 1.08769 D22 0.98196 0.00000 0.00005 -0.00002 0.00004 0.98199 D23 3.05677 0.00000 0.00005 -0.00001 0.00004 3.05681 D24 -1.11967 0.00000 0.00006 -0.00003 0.00003 -1.11964 D25 -1.21706 0.00000 0.00004 -0.00003 0.00001 -1.21705 D26 0.85776 0.00000 0.00003 -0.00002 0.00001 0.85777 D27 2.96450 0.00000 0.00004 -0.00004 0.00000 2.96450 D28 3.10468 0.00000 -0.00051 -0.00020 -0.00071 3.10396 D29 -1.09400 0.00000 -0.00050 -0.00020 -0.00070 -1.09470 D30 1.00532 0.00000 -0.00049 -0.00020 -0.00069 1.00463 D31 -1.04133 0.00000 -0.00053 -0.00022 -0.00076 -1.04209 D32 1.04317 0.00000 -0.00052 -0.00022 -0.00074 1.04243 D33 -3.14069 0.00000 -0.00052 -0.00022 -0.00074 -3.14143 D34 1.09564 0.00000 -0.00050 -0.00022 -0.00071 1.09492 D35 -3.10304 0.00000 -0.00049 -0.00021 -0.00070 -3.10374 D36 -1.00372 0.00000 -0.00048 -0.00021 -0.00069 -1.00441 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.002382 0.000060 NO RMS Displacement 0.000414 0.000040 NO Predicted change in Energy=-1.573945D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.998888 -0.145696 -0.000405 2 6 0 0.778064 -0.934458 -1.206029 3 1 0 1.477940 -1.786738 -1.295005 4 1 0 -0.242434 -1.327797 -1.205891 5 1 0 0.902938 -0.301892 -2.090577 6 6 0 2.305191 0.497389 -0.000286 7 1 0 2.407087 1.131888 -0.886400 8 1 0 2.407747 1.130222 0.886944 9 1 0 3.143485 -0.225230 -0.001276 10 6 0 0.778953 -0.936697 1.203915 11 1 0 0.904515 -0.305782 2.089544 12 1 0 -0.241555 -1.330005 1.203818 13 1 0 1.478876 -1.789157 1.290772 14 6 0 -1.410714 1.637399 0.002404 15 1 0 -1.080410 2.071274 0.936985 16 1 0 -1.081613 2.073109 -0.931749 17 6 0 -2.251452 0.537777 0.001859 18 7 0 -2.951725 -0.407458 0.001381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457546 0.000000 3 H 2.144412 1.106401 0.000000 4 H 2.095576 1.093678 1.782766 0.000000 5 H 2.098195 1.094604 1.779980 1.773986 0.000000 6 C 1.456017 2.415807 2.752795 3.357853 2.640924 7 H 2.097673 2.650597 3.090089 3.629337 2.401714 8 H 2.097674 3.361444 3.759535 4.176754 3.630569 9 H 2.146071 2.747663 2.624135 3.759149 3.064492 10 C 1.457546 2.409946 2.730523 2.646386 3.357384 11 H 2.098195 3.357385 3.738613 3.635918 4.180123 12 H 2.095577 2.646402 3.067473 2.409711 3.635921 13 H 2.144409 2.730506 2.585779 3.067423 3.738607 14 C 2.997602 3.586853 4.663937 3.408408 3.673473 15 H 3.180745 4.132900 5.139182 4.104608 4.328015 16 H 3.181035 3.546701 4.645609 3.513622 3.304838 17 C 3.321423 3.578329 4.581876 2.995860 3.877306 18 N 3.959277 3.955616 4.817153 3.105606 4.387010 6 7 8 9 10 6 C 0.000000 7 H 1.094610 0.000000 8 H 1.094610 1.773345 0.000000 9 H 1.106760 1.779747 1.779746 0.000000 10 C 2.415803 3.361440 2.650584 2.747668 0.000000 11 H 2.640903 3.630546 2.401679 3.064475 1.094604 12 H 3.357849 4.176749 3.629315 3.759159 1.093677 13 H 2.752802 3.759543 3.090090 2.624153 1.106401 14 C 3.886847 3.952356 3.952250 4.920380 3.586676 15 H 3.849400 4.045963 3.613215 4.898526 3.546318 16 H 3.849799 3.613721 4.046271 4.898938 4.133001 17 C 4.556822 4.779535 4.779383 5.448627 3.578039 18 N 5.334222 5.645760 5.645585 6.097935 3.955268 11 12 13 14 15 11 H 0.000000 12 H 1.773984 0.000000 13 H 1.779980 1.782768 0.000000 14 C 3.673199 3.408199 4.663787 0.000000 15 H 3.304348 3.513343 4.645216 1.082030 0.000000 16 H 4.328052 4.104574 5.139338 1.082031 1.868735 17 C 3.876874 2.995497 4.581622 1.384200 2.144158 18 N 4.386497 3.105153 4.816829 2.560500 3.243653 16 17 18 16 H 0.000000 17 C 2.144153 0.000000 18 N 3.243650 1.176372 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.053153 0.013406 -0.000016 2 6 0 0.958595 -0.801156 -1.205001 3 1 0 1.782682 -1.534158 -1.292817 4 1 0 0.011778 -1.348576 -1.205000 5 1 0 0.984032 -0.157623 -2.090086 6 6 0 2.243407 0.852023 0.000146 7 1 0 2.245847 1.493886 -0.886520 8 1 0 2.245620 1.493869 0.886825 9 1 0 3.183982 0.268725 0.000262 10 6 0 0.958274 -0.801154 1.204945 11 1 0 0.983511 -0.157622 2.090037 12 1 0 0.011442 -1.348547 1.204711 13 1 0 1.782322 -1.534177 1.292962 14 6 0 -1.604673 1.399618 -0.000107 15 1 0 -1.346545 1.880430 0.934227 16 1 0 -1.346818 1.880447 -0.934508 17 6 0 -2.263963 0.182512 -0.000028 18 7 0 -2.808537 -0.860221 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8347750 1.3111268 1.2306548 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.6999735167 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000255 -0.000060 0.000000 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587883535 A.U. after 10 cycles NFock= 10 Conv=0.34D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7655, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004628 -0.000003719 0.000000935 2 6 -0.000002221 0.000001721 -0.000000352 3 1 -0.000000994 -0.000000529 -0.000000124 4 1 -0.000000198 0.000000570 0.000000472 5 1 0.000000308 -0.000000159 0.000000038 6 6 -0.000001936 0.000000085 -0.000000712 7 1 0.000000571 -0.000001182 -0.000000368 8 1 0.000000262 -0.000001301 0.000000096 9 1 -0.000000143 -0.000001058 0.000000036 10 6 -0.000001297 0.000000733 0.000000367 11 1 0.000000244 -0.000000281 -0.000000229 12 1 -0.000000440 0.000000027 -0.000000307 13 1 -0.000001041 -0.000000614 0.000000529 14 6 -0.000001091 0.000002317 -0.000000915 15 1 0.000000435 -0.000000021 0.000000902 16 1 0.000001188 0.000000032 -0.000000608 17 6 0.000001894 0.000000553 0.000000352 18 7 -0.000000166 0.000002824 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004628 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002006 RMS 0.000000552 Search for a local minimum. Step number 27 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.05D-09 DEPred=-1.57D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.16D-03 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00231 0.00292 0.00318 0.00397 Eigenvalues --- 0.00708 0.01791 0.02343 0.04051 0.05283 Eigenvalues --- 0.05321 0.05360 0.05559 0.05646 0.05754 Eigenvalues --- 0.07044 0.07765 0.08573 0.09529 0.10295 Eigenvalues --- 0.12125 0.14624 0.15088 0.15971 0.16000 Eigenvalues --- 0.16000 0.16014 0.16063 0.16270 0.16759 Eigenvalues --- 0.16869 0.18046 0.29073 0.32392 0.33785 Eigenvalues --- 0.34421 0.34761 0.34789 0.34821 0.34832 Eigenvalues --- 0.34844 0.34846 0.35111 0.35267 0.35904 Eigenvalues --- 0.36572 0.47423 1.24739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.90896198D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.43550 -0.59572 0.05378 0.10867 -0.00223 Iteration 1 RMS(Cart)= 0.00013050 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 2.75436 0.00000 0.00000 0.00000 -0.00001 2.75436 R2 2.75147 0.00000 -0.00001 0.00000 -0.00001 2.75146 R3 2.75436 0.00000 0.00000 0.00000 -0.00001 2.75436 R4 5.66465 0.00000 0.00010 0.00007 0.00017 5.66482 R5 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R6 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R7 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R8 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 R11 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R12 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R13 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R14 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R15 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R16 2.61576 0.00000 0.00001 -0.00001 0.00000 2.61576 R17 2.22302 0.00000 0.00000 0.00000 0.00000 2.22302 A1 1.95520 0.00000 0.00001 0.00001 0.00001 1.95522 A2 1.94648 0.00000 0.00001 0.00000 0.00001 1.94649 A3 1.77306 0.00000 -0.00003 -0.00001 -0.00004 1.77303 A4 1.95520 0.00000 0.00001 0.00001 0.00002 1.95522 A5 2.04706 0.00000 -0.00001 -0.00001 -0.00002 2.04704 A6 1.77292 0.00000 0.00000 0.00001 0.00001 1.77293 A7 1.96876 0.00000 0.00000 0.00001 0.00000 1.96877 A8 1.91334 0.00000 0.00000 0.00000 0.00000 1.91335 A9 1.91602 0.00000 0.00000 -0.00001 0.00000 1.91602 A10 1.88937 0.00000 0.00000 0.00000 0.00000 1.88937 A11 1.88390 0.00000 0.00000 0.00000 0.00000 1.88390 A12 1.89061 0.00000 0.00000 0.00000 0.00000 1.89061 A13 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A14 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A15 1.97270 0.00000 0.00001 0.00000 0.00000 1.97271 A16 1.88842 0.00000 0.00000 0.00000 0.00000 1.88843 A17 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A18 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A19 1.91602 0.00000 0.00001 -0.00001 0.00000 1.91602 A20 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A21 1.96876 0.00000 0.00000 0.00001 0.00001 1.96877 A22 1.89061 0.00000 0.00000 0.00000 0.00000 1.89061 A23 1.88390 0.00000 0.00000 0.00000 0.00000 1.88389 A24 1.88937 0.00000 -0.00001 0.00000 -0.00001 1.88937 A25 1.56474 0.00000 0.00001 0.00001 0.00002 1.56477 A26 1.56503 0.00000 0.00000 0.00000 0.00000 1.56503 A27 1.58649 0.00000 -0.00003 -0.00002 -0.00005 1.58644 A28 2.08446 0.00000 0.00001 0.00000 0.00002 2.08448 A29 2.09936 0.00000 -0.00001 0.00000 -0.00001 2.09935 A30 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A31 3.12774 0.00000 -0.00001 0.00002 0.00001 3.12776 A32 3.13544 0.00000 -0.00001 0.00001 0.00001 3.13545 D1 1.11961 0.00000 0.00001 0.00003 0.00004 1.11965 D2 -3.05685 0.00000 0.00001 0.00004 0.00005 -3.05681 D3 -0.98203 0.00000 0.00001 0.00004 0.00005 -0.98199 D4 -1.08772 0.00000 -0.00002 0.00002 0.00000 -1.08772 D5 1.01900 0.00000 -0.00002 0.00002 0.00000 1.01901 D6 3.09383 0.00000 -0.00002 0.00002 0.00000 3.09383 D7 -2.96444 0.00000 -0.00002 0.00002 0.00000 -2.96443 D8 -0.85771 0.00000 -0.00002 0.00002 0.00001 -0.85771 D9 1.21711 0.00000 -0.00001 0.00002 0.00001 1.21711 D10 1.00273 0.00000 -0.00003 0.00001 -0.00003 1.00270 D11 3.07788 0.00000 -0.00003 0.00001 -0.00002 3.07786 D12 -1.10129 0.00000 -0.00003 0.00001 -0.00002 -1.10131 D13 -3.07786 0.00000 -0.00001 0.00002 0.00001 -3.07785 D14 -1.00271 0.00000 -0.00001 0.00002 0.00002 -1.00269 D15 1.10131 0.00000 -0.00001 0.00002 0.00001 1.10132 D16 -1.03767 0.00000 0.00000 0.00002 0.00003 -1.03764 D17 1.03749 0.00000 0.00000 0.00003 0.00003 1.03752 D18 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D19 -3.09386 0.00000 0.00004 0.00000 0.00004 -3.09382 D20 -1.01904 0.00000 0.00004 0.00000 0.00005 -1.01900 D21 1.08769 0.00000 0.00004 0.00001 0.00004 1.08773 D22 0.98199 0.00000 0.00001 -0.00001 0.00000 0.98199 D23 3.05681 0.00000 0.00002 -0.00001 0.00000 3.05682 D24 -1.11964 0.00000 0.00001 -0.00001 0.00000 -1.11964 D25 -1.21705 0.00000 0.00001 0.00000 0.00001 -1.21704 D26 0.85777 0.00000 0.00002 0.00000 0.00001 0.85779 D27 2.96450 0.00000 0.00001 0.00000 0.00001 2.96451 D28 3.10396 0.00000 -0.00017 -0.00005 -0.00022 3.10374 D29 -1.09470 0.00000 -0.00016 -0.00005 -0.00021 -1.09490 D30 1.00463 0.00000 -0.00016 -0.00005 -0.00021 1.00442 D31 -1.04209 0.00000 -0.00019 -0.00006 -0.00024 -1.04233 D32 1.04243 0.00000 -0.00017 -0.00005 -0.00023 1.04220 D33 -3.14143 0.00000 -0.00018 -0.00005 -0.00023 3.14153 D34 1.09492 0.00000 -0.00017 -0.00005 -0.00022 1.09470 D35 -3.10374 0.00000 -0.00016 -0.00005 -0.00021 -3.10395 D36 -1.00441 0.00000 -0.00016 -0.00005 -0.00021 -1.00462 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000732 0.000060 NO RMS Displacement 0.000131 0.000040 NO Predicted change in Energy=-3.096511D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.998915 -0.145722 -0.000374 2 6 0 0.778008 -0.934487 -1.205977 3 1 0 1.477856 -1.786787 -1.294986 4 1 0 -0.242500 -1.327795 -1.205787 5 1 0 0.902858 -0.301928 -2.090533 6 6 0 2.305203 0.497380 -0.000334 7 1 0 2.407047 1.131862 -0.886466 8 1 0 2.407798 1.130230 0.886879 9 1 0 3.143511 -0.225226 -0.001353 10 6 0 0.779023 -0.936692 1.203970 11 1 0 0.904608 -0.305751 2.089577 12 1 0 -0.241481 -1.330011 1.203914 13 1 0 1.478952 -1.789146 1.290836 14 6 0 -1.410751 1.637439 0.002452 15 1 0 -1.080562 2.071186 0.937133 16 1 0 -1.081562 2.073280 -0.931609 17 6 0 -2.251445 0.537782 0.001670 18 7 0 -2.951695 -0.407469 0.000993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457542 0.000000 3 H 2.144412 1.106402 0.000000 4 H 2.095574 1.093677 1.782766 0.000000 5 H 2.098189 1.094604 1.779979 1.773985 0.000000 6 C 1.456012 2.415811 2.752826 3.357853 2.640909 7 H 2.097670 2.650594 3.090113 3.629322 2.401690 8 H 2.097671 3.361446 3.759564 4.176748 3.630552 9 H 2.146070 2.747685 2.624189 3.759175 3.064487 10 C 1.457542 2.409949 2.730534 2.646394 3.357382 11 H 2.098189 3.357382 3.738630 3.635913 4.180113 12 H 2.095575 2.646389 3.067453 2.409703 3.635912 13 H 2.144412 2.730539 2.585824 3.067470 3.738631 14 C 2.997692 3.586889 4.663981 3.408411 3.673489 15 H 3.180853 4.132950 5.139243 4.104574 4.328093 16 H 3.181124 3.546821 4.645727 3.513759 3.304942 17 C 3.321448 3.578208 4.581771 2.995695 3.877120 18 N 3.959272 3.955403 4.816950 3.105327 4.386708 6 7 8 9 10 6 C 0.000000 7 H 1.094610 0.000000 8 H 1.094610 1.773346 0.000000 9 H 1.106761 1.779745 1.779745 0.000000 10 C 2.415809 3.361443 2.650589 2.747689 0.000000 11 H 2.640912 3.630549 2.401688 3.064500 1.094604 12 H 3.357853 4.176747 3.629323 3.759175 1.093677 13 H 2.752819 3.759560 3.090096 2.624187 1.106402 14 C 3.886909 3.952387 3.952314 4.920451 3.586768 15 H 3.849561 4.046142 3.613389 4.898680 3.546349 16 H 3.849794 3.613682 4.046217 4.898953 4.133086 17 C 4.556828 4.779463 4.779449 5.448646 3.578174 18 N 5.334204 5.645639 5.645661 6.097931 3.955438 11 12 13 14 15 11 H 0.000000 12 H 1.773987 0.000000 13 H 1.779977 1.782765 0.000000 14 C 3.673278 3.408294 4.663883 0.000000 15 H 3.304370 3.513314 4.645254 1.082030 0.000000 16 H 4.328074 4.104703 5.139438 1.082031 1.868743 17 C 3.877057 2.995663 4.581747 1.384201 2.144151 18 N 4.386754 3.105376 4.816987 2.560500 3.243644 16 17 18 16 H 0.000000 17 C 2.144152 0.000000 18 N 3.243649 1.176372 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.053176 0.013399 -0.000017 2 6 0 0.958459 -0.801372 -1.204844 3 1 0 1.782524 -1.534404 -1.292636 4 1 0 0.011633 -1.348775 -1.204634 5 1 0 0.983802 -0.157992 -2.090043 6 6 0 2.243405 0.852044 -0.000156 7 1 0 2.245723 1.493740 -0.886943 8 1 0 2.245710 1.494056 0.886403 9 1 0 3.183998 0.268773 -0.000045 10 6 0 0.958433 -0.800932 1.205105 11 1 0 0.983746 -0.157229 2.090070 12 1 0 0.011613 -1.348346 1.205069 13 1 0 1.782502 -1.533923 1.293188 14 6 0 -1.604738 1.399634 -0.000120 15 1 0 -1.346642 1.880456 0.934217 16 1 0 -1.346892 1.880460 -0.934526 17 6 0 -2.263965 0.182493 -0.000035 18 7 0 -2.808502 -0.860258 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8347133 1.3111212 1.2306445 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.6992545552 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 -0.000019 -0.000006 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587883534 A.U. after 8 cycles NFock= 8 Conv=0.69D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7655, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000509 -0.000001592 0.000000308 2 6 -0.000000857 0.000000834 -0.000001236 3 1 -0.000000834 -0.000000500 0.000000074 4 1 -0.000000475 0.000000419 0.000000352 5 1 0.000000019 -0.000000287 -0.000000334 6 6 0.000000287 -0.000000719 -0.000000147 7 1 0.000000296 -0.000001071 -0.000000189 8 1 0.000000170 -0.000001164 0.000000052 9 1 -0.000000151 -0.000001170 0.000000068 10 6 -0.000000258 0.000000337 0.000001187 11 1 -0.000000028 -0.000000314 0.000000373 12 1 -0.000000437 0.000000472 -0.000000359 13 1 -0.000000908 -0.000000617 -0.000000031 14 6 -0.000001405 -0.000000076 -0.000000285 15 1 0.000001106 0.000000838 0.000000149 16 1 0.000001520 0.000000572 -0.000000119 17 6 0.000001524 0.000002153 0.000000209 18 7 -0.000000080 0.000001885 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002153 RMS 0.000000782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001748 RMS 0.000000353 Search for a local minimum. Step number 28 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 3.51D-10 DEPred=-3.10D-10 R=-1.13D+00 Trust test=-1.13D+00 RLast= 6.97D-04 DXMaxT set to 5.14D-01 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00233 0.00281 0.00317 0.00381 Eigenvalues --- 0.00674 0.01825 0.01993 0.03945 0.05283 Eigenvalues --- 0.05321 0.05389 0.05544 0.05647 0.05764 Eigenvalues --- 0.06611 0.07765 0.08431 0.09736 0.10293 Eigenvalues --- 0.12199 0.14487 0.15240 0.15951 0.16000 Eigenvalues --- 0.16000 0.16010 0.16066 0.16352 0.16787 Eigenvalues --- 0.16889 0.18180 0.29226 0.32420 0.33790 Eigenvalues --- 0.34421 0.34761 0.34800 0.34818 0.34837 Eigenvalues --- 0.34845 0.34856 0.35148 0.35263 0.35830 Eigenvalues --- 0.36581 0.47480 1.24479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.31781042D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.15707 -0.05929 -0.24593 0.14388 0.00428 Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75436 0.00000 0.00000 0.00000 0.00000 2.75436 R2 2.75146 0.00000 0.00000 0.00000 0.00000 2.75146 R3 2.75436 0.00000 0.00000 0.00000 0.00000 2.75436 R4 5.66482 0.00000 0.00007 0.00001 0.00008 5.66490 R5 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R6 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R7 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R8 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 R11 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R12 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R13 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R14 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R15 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R16 2.61576 0.00000 0.00000 0.00000 0.00000 2.61576 R17 2.22302 0.00000 0.00000 0.00000 0.00000 2.22302 A1 1.95522 0.00000 0.00001 0.00000 0.00000 1.95522 A2 1.94649 0.00000 0.00001 0.00000 0.00001 1.94650 A3 1.77303 0.00000 -0.00001 0.00000 -0.00001 1.77301 A4 1.95522 0.00000 0.00000 0.00000 0.00000 1.95522 A5 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A6 1.77293 0.00000 0.00000 0.00001 0.00000 1.77293 A7 1.96877 0.00000 0.00000 0.00000 0.00000 1.96877 A8 1.91335 0.00000 0.00000 0.00000 0.00000 1.91334 A9 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A10 1.88937 0.00000 0.00000 0.00000 0.00000 1.88937 A11 1.88390 0.00000 0.00000 0.00000 0.00000 1.88389 A12 1.89061 0.00000 0.00000 0.00000 0.00000 1.89061 A13 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A14 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A15 1.97271 0.00000 0.00000 0.00000 0.00000 1.97271 A16 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A17 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A18 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A19 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A20 1.91335 0.00000 0.00000 0.00000 0.00000 1.91334 A21 1.96877 0.00000 0.00000 0.00000 0.00000 1.96877 A22 1.89061 0.00000 0.00000 0.00000 0.00000 1.89061 A23 1.88389 0.00000 0.00000 0.00000 0.00000 1.88389 A24 1.88937 0.00000 0.00000 0.00000 0.00000 1.88937 A25 1.56477 0.00000 0.00000 0.00000 0.00001 1.56477 A26 1.56503 0.00000 0.00000 -0.00001 0.00000 1.56503 A27 1.58644 0.00000 -0.00002 -0.00001 -0.00003 1.58642 A28 2.08448 0.00000 0.00001 0.00000 0.00000 2.08448 A29 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A30 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A31 3.12776 0.00000 0.00000 0.00000 0.00000 3.12776 A32 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D1 1.11965 0.00000 0.00001 0.00000 0.00001 1.11966 D2 -3.05681 0.00000 0.00000 0.00000 0.00001 -3.05680 D3 -0.98199 0.00000 0.00001 0.00000 0.00001 -0.98198 D4 -1.08772 0.00000 -0.00001 0.00000 0.00000 -1.08772 D5 1.01901 0.00000 -0.00001 0.00000 -0.00001 1.01900 D6 3.09383 0.00000 -0.00001 0.00000 0.00000 3.09383 D7 -2.96443 0.00000 0.00000 0.00000 0.00000 -2.96444 D8 -0.85771 0.00000 0.00000 0.00000 0.00000 -0.85771 D9 1.21711 0.00000 0.00000 0.00000 0.00000 1.21711 D10 1.00270 0.00000 -0.00001 -0.00001 -0.00002 1.00269 D11 3.07786 0.00000 -0.00001 -0.00001 -0.00002 3.07784 D12 -1.10131 0.00000 -0.00001 -0.00001 -0.00002 -1.10133 D13 -3.07785 0.00000 0.00001 -0.00001 0.00000 -3.07785 D14 -1.00269 0.00000 0.00001 -0.00001 0.00000 -1.00269 D15 1.10132 0.00000 0.00001 -0.00001 0.00000 1.10132 D16 -1.03764 0.00000 0.00000 0.00000 0.00000 -1.03764 D17 1.03752 0.00000 0.00000 0.00000 0.00000 1.03752 D18 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D19 -3.09382 0.00000 0.00001 -0.00001 0.00000 -3.09382 D20 -1.01900 0.00000 0.00001 0.00000 0.00000 -1.01899 D21 1.08773 0.00000 0.00001 -0.00001 0.00000 1.08773 D22 0.98199 0.00000 -0.00001 0.00000 -0.00001 0.98198 D23 3.05682 0.00000 -0.00001 0.00000 -0.00001 3.05681 D24 -1.11964 0.00000 -0.00001 0.00000 -0.00001 -1.11965 D25 -1.21704 0.00000 0.00000 -0.00001 -0.00001 -1.21705 D26 0.85779 0.00000 0.00000 -0.00001 -0.00001 0.85778 D27 2.96451 0.00000 0.00000 -0.00001 -0.00001 2.96450 D28 3.10374 0.00000 -0.00002 0.00000 -0.00002 3.10372 D29 -1.09490 0.00000 -0.00001 -0.00001 -0.00002 -1.09493 D30 1.00442 0.00000 -0.00001 -0.00001 -0.00002 1.00440 D31 -1.04233 0.00000 -0.00002 -0.00001 -0.00003 -1.04236 D32 1.04220 0.00000 -0.00001 -0.00001 -0.00003 1.04217 D33 3.14153 0.00000 -0.00002 -0.00001 -0.00003 3.14150 D34 1.09470 0.00000 -0.00002 -0.00001 -0.00003 1.09467 D35 -3.10395 0.00000 -0.00001 -0.00001 -0.00003 -3.10398 D36 -1.00462 0.00000 -0.00002 -0.00001 -0.00003 -1.00465 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000091 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-5.193583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.998924 -0.145731 -0.000367 2 6 0 0.778001 -0.934488 -1.205973 3 1 0 1.477842 -1.786793 -1.294993 4 1 0 -0.242510 -1.327791 -1.205772 5 1 0 0.902846 -0.301927 -2.090528 6 6 0 2.305211 0.497373 -0.000338 7 1 0 2.407047 1.131849 -0.886477 8 1 0 2.407806 1.130230 0.886870 9 1 0 3.143522 -0.225229 -0.001356 10 6 0 0.779036 -0.936695 1.203981 11 1 0 0.904634 -0.305755 2.089587 12 1 0 -0.241472 -1.330005 1.203932 13 1 0 1.478956 -1.789157 1.290844 14 6 0 -1.410775 1.637460 0.002454 15 1 0 -1.080603 2.071196 0.937147 16 1 0 -1.081570 2.073311 -0.931596 17 6 0 -2.251441 0.537783 0.001646 18 7 0 -2.951670 -0.407484 0.000945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457542 0.000000 3 H 2.144412 1.106402 0.000000 4 H 2.095573 1.093677 1.782766 0.000000 5 H 2.098190 1.094604 1.779978 1.773987 0.000000 6 C 1.456010 2.415812 2.752832 3.357852 2.640909 7 H 2.097668 2.650587 3.090109 3.629315 2.401681 8 H 2.097668 3.361445 3.759572 4.176743 3.630547 9 H 2.146070 2.747697 2.624208 3.759185 3.064498 10 C 1.457542 2.409955 2.730544 2.646398 3.357388 11 H 2.098192 3.357389 3.738640 3.635917 4.180118 12 H 2.095572 2.646394 3.067462 2.409705 3.635915 13 H 2.144413 2.730548 2.585838 3.067474 3.738641 14 C 2.997737 3.586914 4.664010 3.408426 3.673505 15 H 3.180901 4.132978 5.139277 4.104584 4.328117 16 H 3.181162 3.546850 4.645756 3.513785 3.304964 17 C 3.321456 3.578190 4.581755 2.995668 3.877090 18 N 3.959257 3.955355 4.816900 3.105267 4.386650 6 7 8 9 10 6 C 0.000000 7 H 1.094610 0.000000 8 H 1.094610 1.773347 0.000000 9 H 1.106761 1.779745 1.779745 0.000000 10 C 2.415812 3.361444 2.650590 2.747693 0.000000 11 H 2.640912 3.630552 2.401688 3.064498 1.094604 12 H 3.357852 4.176743 3.629319 3.759180 1.093677 13 H 2.752829 3.759568 3.090110 2.624201 1.106402 14 C 3.886947 3.952418 3.952345 4.920492 3.586811 15 H 3.849615 4.046193 3.613439 4.898733 3.546387 16 H 3.849819 3.613701 4.046228 4.898983 4.133120 17 C 4.556831 4.779454 4.779455 5.448653 3.578195 18 N 5.334188 5.645610 5.645654 6.097917 3.955443 11 12 13 14 15 11 H 0.000000 12 H 1.773988 0.000000 13 H 1.779977 1.782764 0.000000 14 C 3.673327 3.408323 4.663925 0.000000 15 H 3.304418 3.513329 4.645295 1.082031 0.000000 16 H 4.328107 4.104729 5.139474 1.082032 1.868745 17 C 3.877095 2.995680 4.581762 1.384200 2.144150 18 N 4.386783 3.105382 4.816981 2.560499 3.243643 16 17 18 16 H 0.000000 17 C 2.144151 0.000000 18 N 3.243648 1.176372 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.053184 0.013397 -0.000016 2 6 0 0.958441 -0.801383 -1.204834 3 1 0 1.782502 -1.534417 -1.292637 4 1 0 0.011615 -1.348785 -1.204598 5 1 0 0.983766 -0.158011 -2.090041 6 6 0 2.243405 0.852051 -0.000188 7 1 0 2.245705 1.493729 -0.886988 8 1 0 2.245715 1.494079 0.886359 9 1 0 3.184004 0.268789 -0.000078 10 6 0 0.958459 -0.800913 1.205121 11 1 0 0.983792 -0.157198 2.090077 12 1 0 0.011637 -1.348323 1.205107 13 1 0 1.782525 -1.533909 1.293201 14 6 0 -1.604776 1.399644 -0.000112 15 1 0 -1.346687 1.880464 0.934229 16 1 0 -1.346927 1.880473 -0.934515 17 6 0 -2.263965 0.182484 -0.000033 18 7 0 -2.808474 -0.860282 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8346789 1.3111206 1.2306420 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 288.6989235415 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= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000003 -0.000003 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 Keep R1 and R2 ints in memory in canonical form, NReq=168091687. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -306.587883534 A.U. after 7 cycles NFock= 7 Conv=0.52D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7655, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000303 -0.000000319 0.000000156 2 6 -0.000000484 0.000000003 -0.000000181 3 1 -0.000000861 -0.000000504 0.000000000 4 1 -0.000000587 0.000000402 0.000000099 5 1 -0.000000118 -0.000000192 0.000000003 6 6 0.000000392 -0.000000922 0.000000049 7 1 0.000000441 -0.000000954 0.000000003 8 1 0.000000470 -0.000000942 0.000000014 9 1 -0.000000135 -0.000001233 -0.000000025 10 6 -0.000000066 -0.000000325 0.000000067 11 1 -0.000000122 -0.000000183 -0.000000027 12 1 -0.000000608 0.000000417 -0.000000083 13 1 -0.000000842 -0.000000477 -0.000000011 14 6 -0.000000198 0.000000110 -0.000000115 15 1 0.000000994 0.000000995 -0.000000064 16 1 0.000001330 0.000000680 0.000000040 17 6 0.000000463 0.000001133 0.000000111 18 7 0.000000233 0.000002310 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000821 RMS 0.000000172 Search for a local minimum. Step number 29 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 2.68D-10 DEPred=-5.19D-11 R=-5.15D+00 Trust test=-5.15D+00 RLast= 1.28D-04 DXMaxT set to 2.57D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00236 0.00270 0.00322 0.00397 Eigenvalues --- 0.00647 0.01791 0.01980 0.03703 0.05287 Eigenvalues --- 0.05319 0.05409 0.05567 0.05647 0.05801 Eigenvalues --- 0.06485 0.07753 0.07886 0.09909 0.10265 Eigenvalues --- 0.12084 0.14164 0.15146 0.15769 0.15993 Eigenvalues --- 0.16000 0.16008 0.16077 0.16389 0.16836 Eigenvalues --- 0.16909 0.18039 0.29286 0.32502 0.33856 Eigenvalues --- 0.34420 0.34762 0.34795 0.34805 0.34839 Eigenvalues --- 0.34845 0.34874 0.35184 0.35337 0.35755 Eigenvalues --- 0.36625 0.45651 1.23945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.01246358D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.29515 -0.26545 -0.08936 0.09039 -0.03074 Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75436 0.00000 0.00000 0.00000 0.00000 2.75436 R2 2.75146 0.00000 0.00000 0.00000 0.00000 2.75146 R3 2.75436 0.00000 0.00000 0.00000 0.00000 2.75436 R4 5.66490 0.00000 0.00002 0.00000 0.00002 5.66493 R5 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R6 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R7 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R8 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 R11 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R12 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R13 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 R14 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R15 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R16 2.61576 0.00000 0.00000 0.00000 0.00000 2.61576 R17 2.22302 0.00000 0.00000 0.00000 0.00000 2.22302 A1 1.95522 0.00000 0.00000 0.00000 0.00000 1.95522 A2 1.94650 0.00000 0.00000 0.00000 0.00000 1.94650 A3 1.77301 0.00000 0.00000 0.00000 -0.00001 1.77301 A4 1.95522 0.00000 0.00000 0.00000 0.00000 1.95522 A5 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A6 1.77293 0.00000 0.00000 0.00000 0.00000 1.77293 A7 1.96877 0.00000 0.00000 0.00000 0.00000 1.96877 A8 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A9 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A10 1.88937 0.00000 0.00000 0.00000 0.00000 1.88937 A11 1.88389 0.00000 0.00000 0.00000 0.00000 1.88389 A12 1.89061 0.00000 0.00000 0.00000 0.00000 1.89061 A13 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A14 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A15 1.97271 0.00000 0.00000 0.00000 0.00000 1.97271 A16 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A17 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A18 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A19 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A20 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A21 1.96877 0.00000 0.00000 0.00000 0.00000 1.96877 A22 1.89061 0.00000 0.00000 0.00000 0.00000 1.89061 A23 1.88389 0.00000 0.00000 0.00000 0.00000 1.88389 A24 1.88937 0.00000 0.00000 0.00000 0.00000 1.88937 A25 1.56477 0.00000 0.00000 0.00000 0.00000 1.56477 A26 1.56503 0.00000 0.00000 0.00000 -0.00001 1.56502 A27 1.58642 0.00000 -0.00001 0.00000 -0.00001 1.58641 A28 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A29 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A30 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A31 3.12776 0.00000 0.00000 0.00000 0.00000 3.12776 A32 3.13545 0.00000 0.00000 0.00000 0.00000 3.13546 D1 1.11966 0.00000 0.00000 0.00000 0.00001 1.11967 D2 -3.05680 0.00000 0.00000 0.00000 0.00000 -3.05680 D3 -0.98198 0.00000 0.00000 0.00000 0.00000 -0.98197 D4 -1.08772 0.00000 0.00000 0.00000 0.00000 -1.08772 D5 1.01900 0.00000 0.00000 0.00000 0.00000 1.01900 D6 3.09383 0.00000 0.00000 0.00000 0.00000 3.09383 D7 -2.96444 0.00000 0.00000 0.00000 0.00000 -2.96444 D8 -0.85771 0.00000 0.00000 0.00000 0.00000 -0.85771 D9 1.21711 0.00000 0.00000 0.00000 0.00000 1.21711 D10 1.00269 0.00000 -0.00001 0.00001 0.00000 1.00269 D11 3.07784 0.00000 -0.00001 0.00000 0.00000 3.07784 D12 -1.10133 0.00000 -0.00001 0.00001 0.00000 -1.10133 D13 -3.07785 0.00000 0.00000 0.00000 0.00000 -3.07785 D14 -1.00269 0.00000 0.00000 0.00000 0.00000 -1.00269 D15 1.10132 0.00000 0.00000 0.00000 0.00000 1.10132 D16 -1.03764 0.00000 0.00000 0.00001 0.00001 -1.03763 D17 1.03752 0.00000 0.00000 0.00001 0.00001 1.03752 D18 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D19 -3.09382 0.00000 0.00000 0.00000 0.00000 -3.09382 D20 -1.01899 0.00000 0.00000 0.00000 0.00000 -1.01899 D21 1.08773 0.00000 0.00000 0.00000 0.00000 1.08773 D22 0.98198 0.00000 0.00000 0.00000 0.00000 0.98198 D23 3.05681 0.00000 0.00000 0.00000 0.00000 3.05681 D24 -1.11965 0.00000 0.00000 0.00000 0.00000 -1.11966 D25 -1.21705 0.00000 0.00000 0.00000 0.00000 -1.21705 D26 0.85778 0.00000 0.00000 0.00000 0.00000 0.85777 D27 2.96450 0.00000 0.00000 0.00000 0.00000 2.96450 D28 3.10372 0.00000 0.00001 0.00000 0.00002 3.10374 D29 -1.09493 0.00000 0.00001 0.00000 0.00001 -1.09491 D30 1.00440 0.00000 0.00001 0.00000 0.00001 1.00442 D31 -1.04236 0.00000 0.00001 0.00000 0.00001 -1.04235 D32 1.04217 0.00000 0.00001 0.00000 0.00001 1.04219 D33 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D34 1.09467 0.00000 0.00001 0.00000 0.00001 1.09469 D35 -3.10398 0.00000 0.00001 0.00000 0.00001 -3.10396 D36 -1.00465 0.00000 0.00001 0.00000 0.00001 -1.00463 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000037 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-9.563533D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4575 -DE/DX = 0.0 ! ! R2 R(1,6) 1.456 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4575 -DE/DX = 0.0 ! ! R4 R(1,14) 2.9977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1064 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0937 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0946 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1068 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0946 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0937 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1064 -DE/DX = 0.0 ! ! R14 R(14,15) 1.082 -DE/DX = 0.0 ! ! R15 R(14,16) 1.082 -DE/DX = 0.0 ! ! R16 R(14,17) 1.3842 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1764 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0258 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.5263 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.5862 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.0258 -DE/DX = 0.0 ! ! A5 A(6,1,14) 117.2866 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.5813 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8021 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6266 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.7799 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2528 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9392 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.324 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.8446 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.8446 -DE/DX = 0.0 ! ! A15 A(1,6,9) 113.0278 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1989 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8924 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8923 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.78 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.6266 -DE/DX = 0.0 ! ! A21 A(1,10,13) 112.8022 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.3242 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9391 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2527 -DE/DX = 0.0 ! ! A25 A(1,14,15) 89.6548 -DE/DX = 0.0 ! ! A26 A(1,14,16) 89.6694 -DE/DX = 0.0 ! ! A27 A(1,14,17) 90.895 -DE/DX = 0.0 ! ! A28 A(15,14,16) 119.4318 -DE/DX = 0.0 ! ! A29 A(15,14,17) 120.2838 -DE/DX = 0.0 ! ! A30 A(16,14,17) 120.2839 -DE/DX = 0.0 ! ! A31 L(14,17,18,4,-1) 179.2073 -DE/DX = 0.0 ! ! A32 L(14,17,18,4,-2) 179.6482 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1518 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -175.1417 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -56.2631 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -62.322 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 58.3845 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 177.2631 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -169.8497 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -49.1433 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 69.7354 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 57.4497 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 176.3474 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -63.1015 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -176.3478 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -57.4501 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 63.1011 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -59.4523 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.4453 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9965 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.2628 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -58.384 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 62.3224 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 56.2634 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 175.1422 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -64.1514 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -69.7318 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 49.147 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 169.8533 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 177.8302 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -62.7346 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 57.548 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -59.723 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.7122 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9948 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 62.7201 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -177.8447 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -57.5621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.998924 -0.145731 -0.000367 2 6 0 0.778001 -0.934488 -1.205973 3 1 0 1.477842 -1.786793 -1.294993 4 1 0 -0.242510 -1.327791 -1.205772 5 1 0 0.902846 -0.301927 -2.090528 6 6 0 2.305211 0.497373 -0.000338 7 1 0 2.407047 1.131849 -0.886477 8 1 0 2.407806 1.130230 0.886870 9 1 0 3.143522 -0.225229 -0.001356 10 6 0 0.779036 -0.936695 1.203981 11 1 0 0.904634 -0.305755 2.089587 12 1 0 -0.241472 -1.330005 1.203932 13 1 0 1.478956 -1.789157 1.290844 14 6 0 -1.410775 1.637460 0.002454 15 1 0 -1.080603 2.071196 0.937147 16 1 0 -1.081570 2.073311 -0.931596 17 6 0 -2.251441 0.537783 0.001646 18 7 0 -2.951670 -0.407484 0.000945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457542 0.000000 3 H 2.144412 1.106402 0.000000 4 H 2.095573 1.093677 1.782766 0.000000 5 H 2.098190 1.094604 1.779978 1.773987 0.000000 6 C 1.456010 2.415812 2.752832 3.357852 2.640909 7 H 2.097668 2.650587 3.090109 3.629315 2.401681 8 H 2.097668 3.361445 3.759572 4.176743 3.630547 9 H 2.146070 2.747697 2.624208 3.759185 3.064498 10 C 1.457542 2.409955 2.730544 2.646398 3.357388 11 H 2.098192 3.357389 3.738640 3.635917 4.180118 12 H 2.095572 2.646394 3.067462 2.409705 3.635915 13 H 2.144413 2.730548 2.585838 3.067474 3.738641 14 C 2.997737 3.586914 4.664010 3.408426 3.673505 15 H 3.180901 4.132978 5.139277 4.104584 4.328117 16 H 3.181162 3.546850 4.645756 3.513785 3.304964 17 C 3.321456 3.578190 4.581755 2.995668 3.877090 18 N 3.959257 3.955355 4.816900 3.105267 4.386650 6 7 8 9 10 6 C 0.000000 7 H 1.094610 0.000000 8 H 1.094610 1.773347 0.000000 9 H 1.106761 1.779745 1.779745 0.000000 10 C 2.415812 3.361444 2.650590 2.747693 0.000000 11 H 2.640912 3.630552 2.401688 3.064498 1.094604 12 H 3.357852 4.176743 3.629319 3.759180 1.093677 13 H 2.752829 3.759568 3.090110 2.624201 1.106402 14 C 3.886947 3.952418 3.952345 4.920492 3.586811 15 H 3.849615 4.046193 3.613439 4.898733 3.546387 16 H 3.849819 3.613701 4.046228 4.898983 4.133120 17 C 4.556831 4.779454 4.779455 5.448653 3.578195 18 N 5.334188 5.645610 5.645654 6.097917 3.955443 11 12 13 14 15 11 H 0.000000 12 H 1.773988 0.000000 13 H 1.779977 1.782764 0.000000 14 C 3.673327 3.408323 4.663925 0.000000 15 H 3.304418 3.513329 4.645295 1.082031 0.000000 16 H 4.328107 4.104729 5.139474 1.082032 1.868745 17 C 3.877095 2.995680 4.581762 1.384200 2.144150 18 N 4.386783 3.105382 4.816981 2.560499 3.243643 16 17 18 16 H 0.000000 17 C 2.144151 0.000000 18 N 3.243648 1.176372 0.000000 Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] 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 7 0 1.053184 0.013397 -0.000016 2 6 0 0.958441 -0.801383 -1.204834 3 1 0 1.782502 -1.534417 -1.292637 4 1 0 0.011615 -1.348785 -1.204598 5 1 0 0.983766 -0.158011 -2.090041 6 6 0 2.243405 0.852051 -0.000188 7 1 0 2.245705 1.493729 -0.886988 8 1 0 2.245715 1.494079 0.886359 9 1 0 3.184004 0.268789 -0.000078 10 6 0 0.958459 -0.800913 1.205121 11 1 0 0.983792 -0.157198 2.090077 12 1 0 0.011637 -1.348323 1.205107 13 1 0 1.782525 -1.533909 1.293201 14 6 0 -1.604776 1.399644 -0.000112 15 1 0 -1.346687 1.880464 0.934229 16 1 0 -1.346927 1.880473 -0.934515 17 6 0 -2.263965 0.182484 -0.000033 18 7 0 -2.808474 -0.860282 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8346789 1.3111206 1.2306420 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.34125 -14.33615 -10.23483 -10.22474 -10.21047 Alpha occ. eigenvalues -- -10.20522 -10.20521 -0.92719 -0.90197 -0.75696 Alpha occ. eigenvalues -- -0.71138 -0.70843 -0.59648 -0.51503 -0.47182 Alpha occ. eigenvalues -- -0.47118 -0.47103 -0.46775 -0.39916 -0.39633 Alpha occ. eigenvalues -- -0.37600 -0.37408 -0.36706 -0.36382 -0.36204 Alpha occ. eigenvalues -- -0.32207 -0.24986 -0.21191 Alpha virt. eigenvalues -- 0.03176 0.06787 0.09192 0.11583 0.13123 Alpha virt. eigenvalues -- 0.13863 0.14788 0.15128 0.15158 0.16055 Alpha virt. eigenvalues -- 0.18377 0.18749 0.20502 0.22132 0.23838 Alpha virt. eigenvalues -- 0.24443 0.25396 0.30603 0.47090 0.49593 Alpha virt. eigenvalues -- 0.50235 0.51197 0.52963 0.54769 0.57297 Alpha virt. eigenvalues -- 0.59907 0.59971 0.64355 0.66571 0.69704 Alpha virt. eigenvalues -- 0.69923 0.71032 0.75681 0.77926 0.78641 Alpha virt. eigenvalues -- 0.80382 0.80462 0.82790 0.83074 0.86824 Alpha virt. eigenvalues -- 0.87346 0.88071 0.88437 0.91682 0.91781 Alpha virt. eigenvalues -- 0.94273 0.94825 0.95306 0.96441 0.99421 Alpha virt. eigenvalues -- 1.01558 1.08365 1.15330 1.30378 1.30697 Alpha virt. eigenvalues -- 1.35688 1.37697 1.39612 1.42485 1.42902 Alpha virt. eigenvalues -- 1.52446 1.52807 1.55746 1.57151 1.62732 Alpha virt. eigenvalues -- 1.71449 1.71670 1.82019 1.86545 1.87415 Alpha virt. eigenvalues -- 1.88797 1.91545 1.92802 1.95224 1.95346 Alpha virt. eigenvalues -- 1.96597 1.98827 2.01351 2.02891 2.03321 Alpha virt. eigenvalues -- 2.03727 2.05021 2.07579 2.08232 2.11647 Alpha virt. eigenvalues -- 2.12465 2.13496 2.14341 2.21924 2.27280 Alpha virt. eigenvalues -- 2.31820 2.32226 2.36141 2.40539 2.52362 Alpha virt. eigenvalues -- 2.54887 2.58967 2.59113 2.62219 2.62509 Alpha virt. eigenvalues -- 2.69935 2.70646 2.70664 2.71415 2.81884 Alpha virt. eigenvalues -- 2.82561 2.83206 2.84924 2.86252 2.86397 Alpha virt. eigenvalues -- 2.90942 3.00601 3.00629 3.14427 3.19955 Alpha virt. eigenvalues -- 3.20612 3.20848 3.33807 3.38406 3.40806 Alpha virt. eigenvalues -- 3.40912 3.41661 3.51106 3.51701 3.52121 Alpha virt. eigenvalues -- 3.99116 4.08070 4.24040 4.47713 4.47845 Alpha virt. eigenvalues -- 4.52049 4.62450 Beta occ. eigenvalues -- -14.33937 -14.32891 -10.22767 -10.22342 -10.21050 Beta occ. eigenvalues -- -10.20527 -10.20526 -0.92482 -0.88967 -0.72904 Beta occ. eigenvalues -- -0.71107 -0.70820 -0.59529 -0.50648 -0.47113 Beta occ. eigenvalues -- -0.47053 -0.46868 -0.46092 -0.39875 -0.39596 Beta occ. eigenvalues -- -0.37404 -0.36791 -0.36666 -0.35213 -0.33878 Beta occ. eigenvalues -- -0.31756 -0.21983 Beta virt. eigenvalues -- -0.10258 0.03368 0.06964 0.12134 0.12501 Beta virt. eigenvalues -- 0.13154 0.13895 0.14858 0.15157 0.15299 Beta virt. eigenvalues -- 0.16170 0.18422 0.18768 0.20883 0.22126 Beta virt. eigenvalues -- 0.24074 0.24529 0.25847 0.30989 0.48528 Beta virt. eigenvalues -- 0.49549 0.50456 0.51166 0.53097 0.54914 Beta virt. eigenvalues -- 0.59208 0.59870 0.61177 0.65764 0.66959 Beta virt. eigenvalues -- 0.69879 0.70112 0.71605 0.76016 0.78248 Beta virt. eigenvalues -- 0.78792 0.80454 0.81695 0.83198 0.83243 Beta virt. eigenvalues -- 0.86834 0.87792 0.88171 0.89279 0.91749 Beta virt. eigenvalues -- 0.91858 0.94410 0.95199 0.95389 0.96472 Beta virt. eigenvalues -- 0.99716 1.01922 1.09468 1.15938 1.30468 Beta virt. eigenvalues -- 1.30788 1.37737 1.40546 1.40720 1.42663 Beta virt. eigenvalues -- 1.42922 1.52811 1.52880 1.56666 1.57976 Beta virt. eigenvalues -- 1.62844 1.71520 1.71793 1.82122 1.86922 Beta virt. eigenvalues -- 1.87504 1.90504 1.91641 1.93683 1.96287 Beta virt. eigenvalues -- 1.96794 1.97049 1.99299 2.01676 2.02916 Beta virt. eigenvalues -- 2.03339 2.04065 2.05114 2.07593 2.08555 Beta virt. eigenvalues -- 2.11652 2.13225 2.13518 2.17469 2.22122 Beta virt. eigenvalues -- 2.27383 2.31843 2.32268 2.37132 2.40543 Beta virt. eigenvalues -- 2.52487 2.57124 2.59096 2.59245 2.62270 Beta virt. eigenvalues -- 2.62563 2.70028 2.70700 2.70761 2.71855 Beta virt. eigenvalues -- 2.82602 2.83304 2.83953 2.84949 2.86289 Beta virt. eigenvalues -- 2.86460 2.91017 3.00661 3.00692 3.14452 Beta virt. eigenvalues -- 3.19993 3.20640 3.21079 3.34287 3.38445 Beta virt. eigenvalues -- 3.40817 3.40916 3.41682 3.51132 3.51724 Beta virt. eigenvalues -- 3.52694 4.00177 4.08830 4.25559 4.47705 Beta virt. eigenvalues -- 4.47851 4.52117 4.63317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.766049 0.326320 -0.049451 -0.037048 -0.037384 0.328891 2 C 0.326320 4.828787 0.361106 0.389134 0.386317 -0.056351 3 H -0.049451 0.361106 0.680281 -0.040964 -0.042819 -0.007185 4 H -0.037048 0.389134 -0.040964 0.573780 -0.025239 0.005566 5 H -0.037384 0.386317 -0.042819 -0.025239 0.610600 -0.004022 6 C 0.328891 -0.056351 -0.007185 0.005566 -0.004022 4.816643 7 H -0.037745 -0.003757 -0.001503 0.000144 0.005565 0.388439 8 H -0.037745 0.005761 -0.000349 -0.000237 0.000127 0.388438 9 H -0.049088 -0.006905 0.012530 -0.000418 -0.001558 0.358228 10 C 0.326320 -0.055698 -0.007127 -0.003681 0.005753 -0.056352 11 H -0.037385 0.005753 -0.000328 0.000141 -0.000268 -0.004022 12 H -0.037049 -0.003681 -0.001659 0.005124 0.000141 0.005566 13 H -0.049451 -0.007127 0.013058 -0.001659 -0.000328 -0.007185 14 C 0.012880 0.000429 0.000174 -0.001128 -0.000235 0.000121 15 H -0.000415 0.000007 -0.000001 0.000040 -0.000007 0.000045 16 H -0.000415 0.000249 -0.000008 -0.000111 0.000309 0.000045 17 C -0.002584 -0.001246 0.000018 0.002757 0.000065 0.000066 18 N -0.000603 -0.001244 -0.000006 0.003689 0.000003 0.000001 7 8 9 10 11 12 1 N -0.037745 -0.037745 -0.049088 0.326320 -0.037385 -0.037049 2 C -0.003757 0.005761 -0.006905 -0.055698 0.005753 -0.003681 3 H -0.001503 -0.000349 0.012530 -0.007127 -0.000328 -0.001659 4 H 0.000144 -0.000237 -0.000418 -0.003681 0.000141 0.005124 5 H 0.005565 0.000127 -0.001558 0.005753 -0.000268 0.000141 6 C 0.388439 0.388438 0.358228 -0.056352 -0.004022 0.005566 7 H 0.606576 -0.026614 -0.043144 0.005761 0.000127 -0.000237 8 H -0.026614 0.606579 -0.043144 -0.003757 0.005565 0.000144 9 H -0.043144 -0.043144 0.684097 -0.006905 -0.001558 -0.000418 10 C 0.005761 -0.003757 -0.006905 4.828788 0.386316 0.389134 11 H 0.000127 0.005565 -0.001558 0.386316 0.610604 -0.025239 12 H -0.000237 0.000144 -0.000418 0.389134 -0.025239 0.573784 13 H -0.000349 -0.001504 0.012531 0.361107 -0.042819 -0.040964 14 C -0.000098 -0.000098 0.000080 0.000428 -0.000235 -0.001128 15 H -0.000012 0.000107 -0.000002 0.000250 0.000310 -0.000111 16 H 0.000107 -0.000012 -0.000002 0.000007 -0.000007 0.000040 17 C 0.000018 0.000018 -0.000005 -0.001247 0.000065 0.002757 18 N 0.000000 0.000000 0.000000 -0.001244 0.000003 0.003688 13 14 15 16 17 18 1 N -0.049451 0.012880 -0.000415 -0.000415 -0.002584 -0.000603 2 C -0.007127 0.000429 0.000007 0.000249 -0.001246 -0.001244 3 H 0.013058 0.000174 -0.000001 -0.000008 0.000018 -0.000006 4 H -0.001659 -0.001128 0.000040 -0.000111 0.002757 0.003689 5 H -0.000328 -0.000235 -0.000007 0.000309 0.000065 0.000003 6 C -0.007185 0.000121 0.000045 0.000045 0.000066 0.000001 7 H -0.000349 -0.000098 -0.000012 0.000107 0.000018 0.000000 8 H -0.001504 -0.000098 0.000107 -0.000012 0.000018 0.000000 9 H 0.012531 0.000080 -0.000002 -0.000002 -0.000005 0.000000 10 C 0.361107 0.000428 0.000250 0.000007 -0.001247 -0.001244 11 H -0.042819 -0.000235 0.000310 -0.000007 0.000065 0.000003 12 H -0.040964 -0.001128 -0.000111 0.000040 0.002757 0.003688 13 H 0.680278 0.000174 -0.000008 -0.000001 0.000018 -0.000006 14 C 0.000174 5.171319 0.373039 0.373038 0.410563 -0.111908 15 H -0.000008 0.373039 0.524897 -0.031495 -0.017920 0.000797 16 H -0.000001 0.373038 -0.031495 0.524899 -0.017920 0.000797 17 C 0.000018 0.410563 -0.017920 -0.017920 4.487652 0.773006 18 N -0.000006 -0.111908 0.000797 0.000797 0.773006 6.827528 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.106812 -0.006596 0.000242 0.000573 -0.000721 -0.004417 2 C -0.006596 -0.000873 0.000517 0.000254 0.000513 0.000720 3 H 0.000242 0.000517 0.001517 0.000911 -0.000427 -0.000258 4 H 0.000573 0.000254 0.000911 -0.001350 -0.000229 -0.000058 5 H -0.000721 0.000513 -0.000427 -0.000229 0.000706 0.000194 6 C -0.004417 0.000720 -0.000258 -0.000058 0.000194 -0.001367 7 H -0.000765 0.000092 -0.000065 -0.000013 0.000109 0.000198 8 H -0.000765 0.000028 -0.000016 -0.000003 0.000013 0.000198 9 H -0.000214 0.000078 0.000057 0.000039 -0.000065 0.001111 10 C -0.006596 0.001347 -0.000258 -0.000051 0.000059 0.000720 11 H -0.000721 0.000059 -0.000013 -0.000012 0.000003 0.000194 12 H 0.000573 -0.000050 0.000145 -0.000183 -0.000012 -0.000058 13 H 0.000242 -0.000258 -0.000038 0.000146 -0.000013 -0.000258 14 C -0.026447 0.001787 -0.000129 -0.000226 0.000426 0.000753 15 H -0.000081 0.000007 0.000000 -0.000004 0.000001 0.000006 16 H -0.000081 0.000019 0.000000 0.000001 0.000002 0.000006 17 C -0.000340 0.000289 -0.000016 -0.000335 0.000002 0.000004 18 N 0.000728 -0.000382 0.000024 0.000241 -0.000024 -0.000006 7 8 9 10 11 12 1 N -0.000765 -0.000765 -0.000214 -0.006596 -0.000721 0.000573 2 C 0.000092 0.000028 0.000078 0.001347 0.000059 -0.000050 3 H -0.000065 -0.000016 0.000057 -0.000258 -0.000013 0.000145 4 H -0.000013 -0.000003 0.000039 -0.000051 -0.000012 -0.000183 5 H 0.000109 0.000013 -0.000065 0.000059 0.000003 -0.000012 6 C 0.000198 0.000198 0.001111 0.000720 0.000194 -0.000058 7 H 0.001134 0.000318 -0.000660 0.000028 0.000013 -0.000003 8 H 0.000318 0.001134 -0.000660 0.000092 0.000109 -0.000013 9 H -0.000660 -0.000660 0.003616 0.000078 -0.000065 0.000039 10 C 0.000028 0.000092 0.000078 -0.000875 0.000512 0.000254 11 H 0.000013 0.000109 -0.000065 0.000512 0.000706 -0.000229 12 H -0.000003 -0.000013 0.000039 0.000254 -0.000229 -0.001350 13 H -0.000016 -0.000065 0.000056 0.000518 -0.000427 0.000910 14 C 0.000277 0.000277 -0.000074 0.001787 0.000426 -0.000226 15 H 0.000002 0.000002 0.000000 0.000019 0.000002 0.000001 16 H 0.000002 0.000002 0.000000 0.000007 0.000001 -0.000004 17 C 0.000000 0.000000 0.000000 0.000289 0.000002 -0.000335 18 N 0.000000 0.000000 0.000000 -0.000382 -0.000024 0.000241 13 14 15 16 17 18 1 N 0.000242 -0.026447 -0.000081 -0.000081 -0.000340 0.000728 2 C -0.000258 0.001787 0.000007 0.000019 0.000289 -0.000382 3 H -0.000038 -0.000129 0.000000 0.000000 -0.000016 0.000024 4 H 0.000146 -0.000226 -0.000004 0.000001 -0.000335 0.000241 5 H -0.000013 0.000426 0.000001 0.000002 0.000002 -0.000024 6 C -0.000258 0.000753 0.000006 0.000006 0.000004 -0.000006 7 H -0.000016 0.000277 0.000002 0.000002 0.000000 0.000000 8 H -0.000065 0.000277 0.000002 0.000002 0.000000 0.000000 9 H 0.000056 -0.000074 0.000000 0.000000 0.000000 0.000000 10 C 0.000518 0.001787 0.000019 0.000007 0.000289 -0.000382 11 H -0.000427 0.000426 0.000002 0.000001 0.000002 -0.000024 12 H 0.000910 -0.000226 0.000001 -0.000004 -0.000335 0.000241 13 H 0.001516 -0.000129 0.000000 0.000000 -0.000016 0.000024 14 C -0.000129 0.867620 0.001532 0.001532 -0.004052 -0.011025 15 H 0.000000 0.001532 -0.038367 0.001909 -0.002751 -0.000235 16 H 0.000000 0.001532 0.001909 -0.038367 -0.002751 -0.000235 17 C -0.000016 -0.004052 -0.002751 -0.002751 -0.185957 -0.014595 18 N 0.000024 -0.011025 -0.000235 -0.000235 -0.014595 0.414320 Mulliken charges and spin densities: 1 2 1 N -0.384098 0.061427 2 C -0.167854 -0.002451 3 H 0.084234 0.002192 4 H 0.130111 -0.000299 5 H 0.102980 0.000537 6 C -0.156934 -0.002320 7 H 0.106725 0.000650 8 H 0.106723 0.000650 9 H 0.085682 0.003334 10 C -0.167854 -0.002451 11 H 0.102978 0.000537 12 H 0.130108 -0.000299 13 H 0.084236 0.002191 14 C -0.227415 0.834110 15 H 0.150480 -0.037958 16 H 0.150479 -0.037959 17 C 0.363920 -0.210561 18 N -0.494500 0.388669 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.384098 0.061427 2 C 0.149472 -0.000021 6 C 0.142195 0.002314 10 C 0.149467 -0.000022 14 C 0.073545 0.758194 17 C 0.363920 -0.210561 18 N -0.494500 0.388669 Electronic spatial extent (au): = 1057.7466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0246 Y= 2.3516 Z= -0.0001 Tot= 3.8312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6639 YY= -43.5777 ZZ= -41.7656 XY= -5.4468 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6616 YY= 2.4247 ZZ= 4.2368 XY= -5.4468 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3545 YYY= 6.7079 ZZZ= -0.0013 XYY= 5.2077 XXY= 16.7898 XXZ= -0.0019 XZZ= 0.4980 YZZ= 3.2239 YYZ= -0.0004 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.2346 YYYY= -280.7405 ZZZZ= -209.1191 XXXY= -37.3463 XXXZ= 0.0030 YYYX= -6.4594 YYYZ= 0.0002 ZZZX= -0.0005 ZZZY= -0.0012 XXYY= -219.3168 XXZZ= -191.5888 YYZZ= -76.9759 XXYZ= -0.0011 YYXZ= 0.0021 ZZXY= -0.5164 N-N= 2.886989235415D+02 E-N=-1.288022446849D+03 KE= 3.035913330012D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05845 18.88543 6.73879 6.29950 2 C(13) -0.00149 -1.67155 -0.59645 -0.55757 3 H(1) 0.00121 5.40632 1.92911 1.80335 4 H(1) 0.00025 1.12775 0.40241 0.37618 5 H(1) 0.00006 0.28442 0.10149 0.09487 6 C(13) -0.00090 -1.01662 -0.36275 -0.33911 7 H(1) 0.00019 0.83153 0.29671 0.27737 8 H(1) 0.00019 0.83140 0.29666 0.27733 9 H(1) 0.00158 7.04238 2.51289 2.34908 10 C(13) -0.00149 -1.67225 -0.59670 -0.55780 11 H(1) 0.00006 0.28438 0.10147 0.09486 12 H(1) 0.00025 1.12732 0.40225 0.37603 13 H(1) 0.00121 5.40506 1.92866 1.80293 14 C(13) 0.08500 95.55333 34.09580 31.87316 15 H(1) -0.01287 -57.52173 -20.52518 -19.18718 16 H(1) -0.01287 -57.52271 -20.52553 -19.18751 17 C(13) -0.04591 -51.61232 -18.41656 -17.21602 18 N(14) 0.03723 12.02864 4.29212 4.01232 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.085650 0.001819 -0.087468 2 Atom 0.000641 -0.000406 -0.000235 3 Atom 0.000684 0.000251 -0.000936 4 Atom 0.000609 0.001671 -0.002280 5 Atom 0.000556 -0.002189 0.001633 6 Atom 0.007342 -0.002804 -0.004537 7 Atom 0.003514 -0.001358 -0.002156 8 Atom 0.003514 -0.001357 -0.002157 9 Atom 0.003120 -0.001161 -0.001959 10 Atom 0.000641 -0.000409 -0.000232 11 Atom 0.000557 -0.002191 0.001634 12 Atom 0.000608 0.001669 -0.002277 13 Atom 0.000684 0.000250 -0.000934 14 Atom 0.585495 -0.147722 -0.437773 15 Atom -0.009802 -0.020091 0.029893 16 Atom -0.009813 -0.020090 0.029903 17 Atom -0.072906 0.089867 -0.016961 18 Atom 0.482151 -0.174621 -0.307529 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.124105 0.000022 -0.000016 2 Atom -0.003384 -0.003156 0.003726 3 Atom -0.001999 -0.001129 0.001421 4 Atom -0.001910 -0.001866 0.003364 5 Atom -0.001650 -0.003086 0.001880 6 Atom 0.002785 -0.000001 0.000000 7 Atom 0.001519 -0.001973 -0.000904 8 Atom 0.001520 0.001972 0.000903 9 Atom -0.000338 0.000000 0.000000 10 Atom -0.003383 0.003156 -0.003726 11 Atom -0.001649 0.003087 -0.001878 12 Atom -0.001910 0.001867 -0.003365 13 Atom -0.001999 0.001130 -0.001422 14 Atom -0.550870 -0.000127 0.000069 15 Atom -0.010025 0.022648 0.046587 16 Atom -0.010036 -0.022639 -0.046585 17 Atom 0.123134 0.000008 -0.000016 18 Atom -0.458913 -0.000102 0.000060 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0875 -3.373 -1.204 -1.125 0.0001 0.0004 1.0000 1 N(14) Bbb -0.0873 -3.365 -1.201 -1.123 0.5831 0.8124 -0.0004 Bcc 0.1747 6.739 2.405 2.248 0.8124 -0.5831 0.0001 Baa -0.0041 -0.546 -0.195 -0.182 0.1144 0.7581 -0.6420 2 C(13) Bbb -0.0028 -0.373 -0.133 -0.124 0.7937 0.3188 0.5180 Bcc 0.0068 0.919 0.328 0.307 0.5974 -0.5689 -0.5653 Baa -0.0019 -1.021 -0.364 -0.341 -0.1801 -0.6507 0.7376 3 H(1) Bbb -0.0013 -0.712 -0.254 -0.238 0.7231 0.4208 0.5478 Bcc 0.0032 1.733 0.618 0.578 0.6668 -0.6321 -0.3947 Baa -0.0043 -2.303 -0.822 -0.768 0.1619 -0.4436 0.8815 4 H(1) Bbb -0.0008 -0.419 -0.149 -0.140 0.8492 0.5176 0.1045 Bcc 0.0051 2.721 0.971 0.908 -0.5026 0.7316 0.4605 Baa -0.0031 -1.628 -0.581 -0.543 0.2470 0.9446 -0.2163 5 H(1) Bbb -0.0020 -1.086 -0.388 -0.362 0.7526 -0.0464 0.6569 Bcc 0.0051 2.714 0.969 0.905 -0.6104 0.3250 0.7223 Baa -0.0045 -0.609 -0.217 -0.203 0.0000 0.0001 1.0000 6 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 -0.2484 0.9687 -0.0001 Bcc 0.0081 1.081 0.386 0.361 0.9687 0.2484 -0.0001 Baa -0.0029 -1.558 -0.556 -0.520 0.2031 0.3346 0.9202 7 H(1) Bbb -0.0017 -0.912 -0.325 -0.304 -0.3561 0.9007 -0.2489 Bcc 0.0046 2.470 0.881 0.824 0.9121 0.2771 -0.3021 Baa -0.0029 -1.558 -0.556 -0.520 -0.2031 -0.3343 0.9203 8 H(1) Bbb -0.0017 -0.912 -0.325 -0.304 -0.3561 0.9008 0.2486 Bcc 0.0046 2.470 0.881 0.824 0.9121 0.2772 0.3019 Baa -0.0020 -1.045 -0.373 -0.349 0.0000 0.0002 1.0000 9 H(1) Bbb -0.0012 -0.634 -0.226 -0.211 0.0782 0.9969 -0.0002 Bcc 0.0031 1.679 0.599 0.560 0.9969 -0.0782 0.0000 Baa -0.0041 -0.546 -0.195 -0.182 0.1147 0.7584 0.6416 10 C(13) Bbb -0.0028 -0.373 -0.133 -0.124 0.7937 0.3184 -0.5183 Bcc 0.0068 0.919 0.328 0.307 0.5974 -0.5687 0.5655 Baa -0.0031 -1.628 -0.581 -0.543 0.2471 0.9446 0.2159 11 H(1) Bbb -0.0020 -1.086 -0.388 -0.362 0.7525 -0.0467 -0.6569 Bcc 0.0051 2.714 0.969 0.905 0.6105 -0.3248 0.7224 Baa -0.0043 -2.302 -0.822 -0.768 -0.1620 0.4439 0.8813 12 H(1) Bbb -0.0008 -0.419 -0.150 -0.140 0.8492 0.5175 -0.1046 Bcc 0.0051 2.721 0.971 0.908 -0.5025 0.7315 -0.4608 Baa -0.0019 -1.021 -0.364 -0.341 0.1802 0.6510 0.7373 13 H(1) Bbb -0.0013 -0.712 -0.254 -0.238 0.7231 0.4205 -0.5480 Bcc 0.0032 1.733 0.618 0.578 0.6668 -0.6319 0.3950 Baa -0.4428 -59.423 -21.203 -19.821 0.4722 0.8815 -0.0001 14 C(13) Bbb -0.4378 -58.745 -20.962 -19.595 0.0001 0.0000 1.0000 Bcc 0.8806 118.168 42.165 39.416 0.8815 -0.4722 -0.0001 Baa -0.0570 -30.403 -10.848 -10.141 0.4065 0.7568 -0.5118 15 H(1) Bbb -0.0038 -2.049 -0.731 -0.683 0.8895 -0.4559 0.0324 Bcc 0.0608 32.451 11.579 10.825 0.2088 0.4684 0.8585 Baa -0.0570 -30.403 -10.849 -10.141 0.4066 0.7568 0.5117 16 H(1) Bbb -0.0038 -2.048 -0.731 -0.683 0.8895 -0.4559 -0.0326 Bcc 0.0608 32.451 11.579 10.825 -0.2086 -0.4684 0.8585 Baa -0.1391 -18.668 -6.661 -6.227 0.8807 -0.4736 -0.0001 17 C(13) Bbb -0.0170 -2.276 -0.812 -0.759 0.0001 0.0000 1.0000 Bcc 0.1561 20.944 7.473 6.986 0.4736 0.8807 -0.0001 Baa -0.4105 -15.834 -5.650 -5.282 0.4572 0.8894 -0.0001 18 N(14) Bbb -0.3075 -11.861 -4.232 -3.956 0.0001 0.0000 1.0000 Bcc 0.7181 27.694 9.882 9.238 0.8894 -0.4572 -0.0001 --------------------------------------------------------------------------------- 1\1\GINC-CX1-15-34-2\FOpt\UB3LYP\6-31G(d,p)\C5H11N2(2)\SCAN-USER-1\07- Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9\\n4cn double opt\\0,2\N,0.9989242989,-0.1457309763,-0. 0003670085\C,0.7780010873,-0.9344879627,-1.2059727535\H,1.4778419691,- 1.7867928617,-1.2949930627\H,-0.24250965,-1.3277906499,-1.2057722367\H ,0.9028460271,-0.3019270837,-2.0905281786\C,2.3052105109,0.4973729595, -0.0003383813\H,2.4070468017,1.1318485352,-0.8864768498\H,2.4078055537 ,1.1302298418,0.8868696909\H,3.1435215493,-0.2252286092,-0.00135613\C, 0.7790355427,-0.9366946626,1.2039812669\H,0.9046343231,-0.3057546419,2 .0895874178\H,-0.2414723394,-1.3300047457,1.2039318583\H,1.478955788,- 1.7891571036,1.2908441094\C,-1.4107749708,1.6374600299,0.00245404\H,-1 .0806033303,2.0711957263,0.9371468685\H,-1.0815699809,2.0733111499,-0. 9315963583\C,-2.2514407681,0.5377830385,0.0016456375\N,-2.9516704124,- 0.4074839839,0.0009450701\\Version=ES64L-G09RevD.01\State=2-A\HF=-306. 5878835\S2=0.765543\S2-1=0.\S2A=0.750109\RMSD=5.177e-10\RMSF=6.031e-07 \Dipole=1.319522,0.7286129,0.0002374\Quadrupole=-6.0346129,2.8846371,3 .1499757,-2.8142259,0.0008123,0.0007791\PG=C01 [X(C5H11N2)]\\@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 2 hours 40 minutes 18.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 7 15:54:49 2014.