Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69721/Gau-1601.inp -scrdir=/home/scan-user-1/run/69721/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1602. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3661669.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2CN)]+ Optimisation ------------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0. C 0.87146 0.87146 0.87146 H 1.49653 1.49653 0.23338 H 0.23338 1.49653 1.49653 H 1.49653 0.23338 1.49653 C -0.87146 -0.87146 0.87146 H -1.49653 -0.23338 1.49653 H -1.49653 -1.49653 0.23338 H -0.23338 -1.49653 1.49653 C -0.87146 0.87146 -0.87146 H -0.23338 1.49653 -1.49653 H -1.49653 0.23338 -1.49653 H -1.49653 1.49653 -0.23338 C 0.87146 -0.87146 -0.87146 H 1.49653 -0.23338 -1.49653 H 0.23338 -1.49653 -1.49653 C 1.75441 -1.75441 0.02987 N 2.41949 -2.41949 0.70879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 estimate D2E/DX2 ! ! R2 R(1,6) 1.5094 estimate D2E/DX2 ! ! R3 R(1,10) 1.5094 estimate D2E/DX2 ! ! R4 R(1,14) 1.5094 estimate D2E/DX2 ! ! R5 R(2,3) 1.0902 estimate D2E/DX2 ! ! R6 R(2,4) 1.0902 estimate D2E/DX2 ! ! R7 R(2,5) 1.0902 estimate D2E/DX2 ! ! R8 R(6,7) 1.0902 estimate D2E/DX2 ! ! R9 R(6,8) 1.0902 estimate D2E/DX2 ! ! R10 R(6,9) 1.0902 estimate D2E/DX2 ! ! R11 R(10,11) 1.0902 estimate D2E/DX2 ! ! R12 R(10,12) 1.0902 estimate D2E/DX2 ! ! R13 R(10,13) 1.0902 estimate D2E/DX2 ! ! R14 R(14,15) 1.0902 estimate D2E/DX2 ! ! R15 R(14,16) 1.0902 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.9132 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.9132 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.9132 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0234 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0234 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0234 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.9132 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.9132 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.9132 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0234 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0234 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0234 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.9132 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.9132 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.9132 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0234 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0234 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0234 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.9132 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.9132 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.9132 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0234 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.0234 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0234 estimate D2E/DX2 ! ! A31 L(14,17,18,5,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 180.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 60.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 180.0 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 0.000000 0.000000 0.000000 2 6 0 0.871455 0.871455 0.871455 3 1 0 1.496526 1.496526 0.233381 4 1 0 0.233381 1.496526 1.496526 5 1 0 1.496526 0.233381 1.496526 6 6 0 -0.871455 -0.871455 0.871455 7 1 0 -1.496526 -0.233381 1.496526 8 1 0 -1.496526 -1.496526 0.233381 9 1 0 -0.233381 -1.496526 1.496526 10 6 0 -0.871455 0.871455 -0.871455 11 1 0 -0.233381 1.496526 -1.496526 12 1 0 -1.496526 0.233381 -1.496526 13 1 0 -1.496526 1.496526 -0.233381 14 6 0 0.871455 -0.871455 -0.871455 15 1 0 1.496526 -0.233381 -1.496526 16 1 0 0.233381 -1.496526 -1.496526 17 6 0 1.754410 -1.754410 0.029867 18 7 0 2.419492 -2.419492 0.708785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509404 0.000000 3 H 2.129236 1.090214 0.000000 4 H 2.129236 1.090214 1.786357 0.000000 5 H 2.129236 1.090214 1.786357 1.786357 0.000000 6 C 1.509404 2.464847 3.409077 2.686766 2.686766 7 H 2.129236 2.686766 3.680553 2.446458 3.029229 8 H 2.129236 3.409077 4.232815 3.680553 3.680553 9 H 2.129236 2.686766 3.680553 3.029229 2.446458 10 C 1.509404 2.464847 2.686766 2.686766 3.409077 11 H 2.129236 2.686766 2.446458 3.029229 3.680553 12 H 2.129236 3.409077 3.680553 3.680553 4.232815 13 H 2.129236 2.686766 3.029229 2.446458 3.680553 14 C 1.509404 2.464847 2.686766 3.409077 2.686766 15 H 2.129236 2.686766 2.446458 3.680553 3.029229 16 H 2.129236 3.409077 3.680553 4.232815 3.680553 17 C 2.481290 2.895349 3.267492 3.877267 2.483728 18 N 3.494319 3.640497 4.051306 4.553550 2.917214 6 7 8 9 10 6 C 0.000000 7 H 1.090214 0.000000 8 H 1.090214 1.786357 0.000000 9 H 1.090214 1.786357 1.786357 0.000000 10 C 2.464847 2.686766 2.686766 3.409077 0.000000 11 H 3.409077 3.680553 3.680553 4.232815 1.090214 12 H 2.686766 3.029229 2.446458 3.680553 1.090214 13 H 2.686766 2.446458 3.029229 3.680553 1.090214 14 C 2.464847 3.409077 2.686766 2.686766 2.464847 15 H 3.409077 4.232815 3.680553 3.680553 2.686766 16 H 2.686766 3.680553 2.446458 3.029229 2.686766 17 C 2.895349 3.877267 3.267492 2.483728 3.821350 18 N 3.640497 4.553550 4.051306 2.917214 4.915062 11 12 13 14 15 11 H 0.000000 12 H 1.786357 0.000000 13 H 1.786357 1.786357 0.000000 14 C 2.686766 2.686766 3.409077 0.000000 15 H 2.446458 3.029229 3.680553 1.090214 0.000000 16 H 3.029229 2.446458 3.680553 1.090214 1.786357 17 C 4.104847 4.104847 4.605048 1.540000 2.170232 18 N 5.218844 5.218844 5.617658 2.700000 3.239498 16 17 18 16 H 0.000000 17 C 2.170232 0.000000 18 N 3.239498 1.160000 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.311544 -0.598560 0.000000 2 6 0 1.018151 -0.088520 1.232423 3 1 0 0.500778 -0.461968 2.116407 4 1 0 2.047735 -0.446903 1.223229 5 1 0 1.002226 1.001539 1.223229 6 6 0 1.018151 -0.088520 -1.232423 7 1 0 2.047735 -0.446903 -1.223229 8 1 0 0.500778 -0.461968 -2.116407 9 1 0 1.002226 1.001539 -1.223229 10 6 0 0.326244 -2.107893 0.000000 11 1 0 -0.185967 -2.466276 0.893178 12 1 0 -0.185967 -2.466276 -0.893178 13 1 0 1.360990 -2.451210 0.000000 14 6 0 -1.116368 -0.109308 0.000000 15 1 0 -1.617816 -0.482601 0.893178 16 1 0 -1.617816 -0.482601 -0.893178 17 6 0 -1.116368 1.430692 0.000000 18 7 0 -1.116368 2.590692 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511820 1.7460379 1.7365296 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7376985546 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") 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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286787. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.389867325 A.U. after 14 cycles Convg = 0.4003D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") 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 1-A'. Alpha occ. eigenvalues -- -14.66933 -14.51433 -10.47774 -10.43070 -10.42408 Alpha occ. eigenvalues -- -10.42408 -10.40613 -1.21955 -1.07593 -0.96644 Alpha occ. eigenvalues -- -0.94141 -0.93887 -0.83236 -0.73776 -0.72614 Alpha occ. eigenvalues -- -0.71924 -0.66594 -0.65246 -0.61860 -0.60753 Alpha occ. eigenvalues -- -0.60065 -0.59324 -0.59248 -0.59086 -0.52401 Alpha occ. eigenvalues -- -0.50812 -0.50184 Alpha virt. eigenvalues -- -0.17542 -0.13814 -0.12251 -0.08276 -0.07855 Alpha virt. eigenvalues -- -0.07646 -0.06312 -0.04322 -0.03642 -0.03446 Alpha virt. eigenvalues -- -0.03431 -0.02327 -0.02080 0.00473 0.00718 Alpha virt. eigenvalues -- 0.02422 0.02432 0.03324 0.17872 0.27889 Alpha virt. eigenvalues -- 0.27974 0.28967 0.29762 0.34590 0.36085 Alpha virt. eigenvalues -- 0.38732 0.41876 0.44373 0.47587 0.49218 Alpha virt. eigenvalues -- 0.52256 0.52441 0.54823 0.57735 0.58847 Alpha virt. eigenvalues -- 0.60664 0.62027 0.63274 0.63671 0.66868 Alpha virt. eigenvalues -- 0.67802 0.68350 0.69526 0.71489 0.72660 Alpha virt. eigenvalues -- 0.73115 0.74713 0.77206 0.77852 0.79059 Alpha virt. eigenvalues -- 0.80839 0.82201 0.99298 1.02742 1.10194 Alpha virt. eigenvalues -- 1.24793 1.24900 1.26201 1.27023 1.29250 Alpha virt. eigenvalues -- 1.30671 1.35258 1.38360 1.44773 1.50601 Alpha virt. eigenvalues -- 1.55625 1.60442 1.60597 1.61540 1.63300 Alpha virt. eigenvalues -- 1.65456 1.66510 1.68175 1.68591 1.74839 Alpha virt. eigenvalues -- 1.77179 1.81531 1.82308 1.82953 1.83526 Alpha virt. eigenvalues -- 1.85700 1.85972 1.89100 1.89159 1.89453 Alpha virt. eigenvalues -- 1.90946 1.92485 1.94041 1.94049 2.07148 Alpha virt. eigenvalues -- 2.10038 2.11396 2.17215 2.20782 2.21558 Alpha virt. eigenvalues -- 2.30439 2.38253 2.40887 2.44081 2.44121 Alpha virt. eigenvalues -- 2.45506 2.46793 2.47464 2.49722 2.51390 Alpha virt. eigenvalues -- 2.60128 2.65476 2.66063 2.66738 2.70361 Alpha virt. eigenvalues -- 2.70525 2.73543 2.73878 2.78542 2.92846 Alpha virt. eigenvalues -- 2.98507 3.02882 3.03281 3.13752 3.19363 Alpha virt. eigenvalues -- 3.19876 3.21684 3.21903 3.23377 3.29814 Alpha virt. eigenvalues -- 3.31642 3.89331 3.96682 4.04914 4.30911 Alpha virt. eigenvalues -- 4.32673 4.33389 4.51671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.840431 0.231478 -0.030080 -0.027852 -0.028277 0.231478 2 C 0.231478 4.963560 0.388385 0.389403 0.387161 -0.044925 3 H -0.030080 0.388385 0.498010 -0.022590 -0.021661 0.003751 4 H -0.027852 0.389403 -0.022590 0.490118 -0.020094 -0.003275 5 H -0.028277 0.387161 -0.021661 -0.020094 0.467042 -0.002996 6 C 0.231478 -0.044925 0.003751 -0.003275 -0.002996 4.963560 7 H -0.027852 -0.003275 0.000034 0.003157 -0.000343 0.389403 8 H -0.030080 0.003751 -0.000194 0.000034 0.000040 0.388385 9 H -0.028277 -0.002996 0.000040 -0.000343 0.002557 0.387161 10 C 0.235542 -0.044167 -0.002782 -0.002871 0.003527 -0.044167 11 H -0.028992 -0.002982 0.003137 -0.000410 0.000026 0.003819 12 H -0.028992 0.003819 0.000008 0.000035 -0.000178 -0.002982 13 H -0.027183 -0.003094 -0.000380 0.002882 -0.000002 -0.003094 14 C 0.223700 -0.045235 -0.001392 0.004003 -0.006726 -0.045235 15 H -0.030531 -0.002905 0.003162 -0.000043 -0.000299 0.003660 16 H -0.030531 0.003660 0.000018 -0.000152 0.000124 -0.002905 17 C -0.036452 -0.008302 -0.001177 0.000210 0.011702 -0.008302 18 N -0.000567 -0.002249 -0.000013 0.000034 0.002757 -0.002249 7 8 9 10 11 12 1 N -0.027852 -0.030080 -0.028277 0.235542 -0.028992 -0.028992 2 C -0.003275 0.003751 -0.002996 -0.044167 -0.002982 0.003819 3 H 0.000034 -0.000194 0.000040 -0.002782 0.003137 0.000008 4 H 0.003157 0.000034 -0.000343 -0.002871 -0.000410 0.000035 5 H -0.000343 0.000040 0.002557 0.003527 0.000026 -0.000178 6 C 0.389403 0.388385 0.387161 -0.044167 0.003819 -0.002982 7 H 0.490118 -0.022590 -0.020094 -0.002871 0.000035 -0.000410 8 H -0.022590 0.498010 -0.021661 -0.002782 0.000008 0.003137 9 H -0.020094 -0.021661 0.467042 0.003527 -0.000178 0.000026 10 C -0.002871 -0.002782 0.003527 4.927234 0.389220 0.389220 11 H 0.000035 0.000008 -0.000178 0.389220 0.496181 -0.023305 12 H -0.000410 0.003137 0.000026 0.389220 -0.023305 0.496181 13 H 0.002882 -0.000380 -0.000002 0.392136 -0.022054 -0.022054 14 C 0.004003 -0.001392 -0.006726 -0.044819 -0.002836 -0.002836 15 H -0.000152 0.000018 0.000124 -0.002047 0.003215 -0.000415 16 H -0.000043 0.003162 -0.000299 -0.002047 -0.000415 0.003215 17 C 0.000210 -0.001177 0.011702 0.003891 0.000077 0.000077 18 N 0.000034 -0.000013 0.002757 -0.000045 0.000001 0.000001 13 14 15 16 17 18 1 N -0.027183 0.223700 -0.030531 -0.030531 -0.036452 -0.000567 2 C -0.003094 -0.045235 -0.002905 0.003660 -0.008302 -0.002249 3 H -0.000380 -0.001392 0.003162 0.000018 -0.001177 -0.000013 4 H 0.002882 0.004003 -0.000043 -0.000152 0.000210 0.000034 5 H -0.000002 -0.006726 -0.000299 0.000124 0.011702 0.002757 6 C -0.003094 -0.045235 0.003660 -0.002905 -0.008302 -0.002249 7 H 0.002882 0.004003 -0.000152 -0.000043 0.000210 0.000034 8 H -0.000380 -0.001392 0.000018 0.003162 -0.001177 -0.000013 9 H -0.000002 -0.006726 0.000124 -0.000299 0.011702 0.002757 10 C 0.392136 -0.044819 -0.002047 -0.002047 0.003891 -0.000045 11 H -0.022054 -0.002836 0.003215 -0.000415 0.000077 0.000001 12 H -0.022054 -0.002836 -0.000415 0.003215 0.000077 0.000001 13 H 0.484626 0.003554 -0.000035 -0.000035 -0.000188 0.000000 14 C 0.003554 5.030957 0.387205 0.387205 0.263913 -0.063948 15 H -0.000035 0.387205 0.466607 -0.020678 -0.027118 -0.000218 16 H -0.000035 0.387205 -0.020678 0.466607 -0.027118 -0.000218 17 C -0.000188 0.263913 -0.027118 -0.027118 4.702424 0.773398 18 N 0.000000 -0.063948 -0.000218 -0.000218 0.773398 6.682985 Mulliken atomic charges: 1 1 N -0.406966 2 C -0.211088 3 H 0.183724 4 H 0.187753 5 H 0.205638 6 C -0.211088 7 H 0.187753 8 H 0.183724 9 H 0.205638 10 C -0.195699 11 H 0.185453 12 H 0.185453 13 H 0.192423 14 C -0.083394 15 H 0.220447 16 H 0.220447 17 C 0.342228 18 N -0.392447 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.406966 2 C 0.366027 6 C 0.366027 10 C 0.367629 14 C 0.357501 17 C 0.342228 18 N -0.392447 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.3720 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6868 Y= -5.6054 Z= 0.0000 Tot= 5.8537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8269 YY= -40.8359 ZZ= -34.6986 XY= 1.8637 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6269 YY= -4.3821 ZZ= 1.7553 XY= 1.8637 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7863 YYY= -42.6403 ZZZ= 0.0000 XYY= 11.8595 XXY= -8.1266 XXZ= 0.0000 XZZ= 3.3812 YZZ= -4.6860 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -260.8385 YYYY= -573.4581 ZZZZ= -177.4048 XXXY= 82.9188 XXXZ= 0.0000 YYYX= 106.6539 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.6577 XXZZ= -71.7928 YYZZ= -118.9589 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 32.5342 N-N= 3.157376985546D+02 E-N=-1.329663824301D+03 KE= 3.033221470856D+02 Symmetry A' KE= 2.541854302650D+02 Symmetry A" KE= 4.913671682060D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002523580 0.002523580 0.004161699 2 6 0.001944159 0.002628221 0.002788834 3 1 -0.000075746 0.000276937 -0.000255694 4 1 -0.000577290 -0.000372672 -0.000714481 5 1 -0.000398382 0.000669969 -0.000022653 6 6 -0.002628221 -0.001944159 0.002788834 7 1 0.000372672 0.000577290 -0.000714481 8 1 -0.000276937 0.000075746 -0.000255694 9 1 -0.000669969 0.000398382 -0.000022653 10 6 0.000456490 -0.000456490 -0.003478893 11 1 0.000072228 0.000438400 -0.000009571 12 1 -0.000438400 -0.000072228 -0.000009571 13 1 0.000693993 -0.000693993 0.000369045 14 6 0.022712159 -0.022712159 0.024035340 15 1 0.001218498 0.000076028 -0.000488676 16 1 -0.000076028 -0.001218498 -0.000488676 17 6 -0.018876119 0.018876119 -0.027461446 18 7 -0.000929528 0.000929528 -0.000221264 ------------------------------------------------------------------- Cartesian Forces: Max 0.027461446 RMS 0.007656807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038918273 RMS 0.004663573 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 --- 0.00245 0.00245 0.00245 0.00245 0.04746 Eigenvalues --- 0.04746 0.04746 0.04867 0.04867 0.05828 Eigenvalues --- 0.05828 0.05828 0.05828 0.05828 0.05828 Eigenvalues --- 0.05828 0.06078 0.14391 0.14391 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 --- 0.22532 0.28519 0.31410 0.31410 0.31410 Eigenvalues --- 0.31410 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 1.27794 RFO step: Lambda=-7.01415072D-03 EMin= 2.44570670D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04949801 RMS(Int)= 0.00087344 Iteration 2 RMS(Cart)= 0.00165765 RMS(Int)= 0.00011528 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00011527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011527 ClnCor: largest displacement from symmetrization is 2.31D-04 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85236 0.00340 0.00000 0.01059 0.01061 2.86297 R2 2.85236 0.00340 0.00000 0.01059 0.01061 2.86297 R3 2.85236 0.00090 0.00000 0.00280 0.00280 2.85516 R4 2.85236 0.00735 0.00000 0.02289 0.02289 2.87525 R5 2.06021 0.00026 0.00000 0.00075 0.00075 2.06095 R6 2.06021 -0.00029 0.00000 -0.00081 -0.00081 2.05940 R7 2.06021 -0.00063 0.00000 -0.00178 -0.00178 2.05842 R8 2.06021 -0.00029 0.00000 -0.00081 -0.00081 2.05940 R9 2.06021 0.00026 0.00000 0.00075 0.00075 2.06095 R10 2.06021 -0.00063 0.00000 -0.00178 -0.00178 2.05842 R11 2.06021 0.00030 0.00000 0.00084 0.00083 2.06104 R12 2.06021 0.00030 0.00000 0.00084 0.00083 2.06104 R13 2.06021 -0.00058 0.00000 -0.00162 -0.00162 2.05858 R14 2.06021 0.00102 0.00000 0.00289 0.00292 2.06312 R15 2.06021 0.00102 0.00000 0.00289 0.00292 2.06312 R16 2.91018 -0.03892 0.00000 -0.13319 -0.13319 2.77699 R17 2.19208 -0.00120 0.00000 -0.00093 -0.00093 2.19115 A1 1.91063 -0.00105 0.00000 0.00533 0.00489 1.91553 A2 1.91063 0.00027 0.00000 -0.00740 -0.00724 1.90340 A3 1.91063 0.00183 0.00000 0.02126 0.02086 1.93149 A4 1.91063 0.00027 0.00000 -0.00740 -0.00724 1.90340 A5 1.91063 0.00183 0.00000 0.02126 0.02086 1.93149 A6 1.91063 -0.00314 0.00000 -0.03305 -0.03286 1.87777 A7 1.90089 -0.00005 0.00000 -0.00014 -0.00016 1.90073 A8 1.90089 -0.00155 0.00000 -0.01087 -0.01087 1.89002 A9 1.90089 0.00090 0.00000 0.00678 0.00678 1.90767 A10 1.92027 0.00041 0.00000 -0.00043 -0.00046 1.91981 A11 1.92027 0.00001 0.00000 0.00326 0.00324 1.92351 A12 1.92027 0.00028 0.00000 0.00132 0.00134 1.92161 A13 1.90089 -0.00155 0.00000 -0.01087 -0.01087 1.89002 A14 1.90089 -0.00005 0.00000 -0.00014 -0.00016 1.90073 A15 1.90089 0.00090 0.00000 0.00678 0.00678 1.90767 A16 1.92027 0.00041 0.00000 -0.00043 -0.00046 1.91981 A17 1.92027 0.00028 0.00000 0.00132 0.00134 1.92161 A18 1.92027 0.00001 0.00000 0.00326 0.00324 1.92351 A19 1.90089 0.00043 0.00000 0.00340 0.00339 1.90429 A20 1.90089 0.00043 0.00000 0.00340 0.00339 1.90429 A21 1.90089 -0.00151 0.00000 -0.01070 -0.01071 1.89019 A22 1.92027 0.00003 0.00000 0.00359 0.00356 1.92383 A23 1.92027 0.00030 0.00000 0.00012 0.00011 1.92038 A24 1.92027 0.00030 0.00000 0.00012 0.00011 1.92038 A25 1.90089 -0.00108 0.00000 -0.00456 -0.00469 1.89621 A26 1.90089 -0.00108 0.00000 -0.00456 -0.00469 1.89621 A27 1.90089 0.01187 0.00000 0.05273 0.05255 1.95344 A28 1.92027 -0.00033 0.00000 -0.00833 -0.00836 1.91191 A29 1.92027 -0.00459 0.00000 -0.01719 -0.01736 1.90291 A30 1.92027 -0.00459 0.00000 -0.01719 -0.01736 1.90291 A31 3.14159 -0.00111 0.00000 -0.01992 -0.01998 3.12161 A32 3.14159 -0.00063 0.00000 -0.01133 -0.01120 3.13039 D1 3.14159 0.00123 0.00000 0.01674 0.01674 -3.12485 D2 -1.04720 0.00077 0.00000 0.00968 0.00970 -1.03750 D3 1.04720 0.00071 0.00000 0.00886 0.00885 1.05605 D4 -1.04720 0.00107 0.00000 0.00641 0.00645 -1.04075 D5 1.04720 0.00061 0.00000 -0.00065 -0.00059 1.04660 D6 -3.14159 0.00056 0.00000 -0.00148 -0.00144 3.14015 D7 1.04720 -0.00149 0.00000 -0.02558 -0.02561 1.02159 D8 3.14159 -0.00195 0.00000 -0.03264 -0.03265 3.10894 D9 -1.04720 -0.00200 0.00000 -0.03347 -0.03350 -1.08070 D10 1.04720 -0.00077 0.00000 -0.00968 -0.00970 1.03750 D11 3.14159 -0.00123 0.00000 -0.01674 -0.01674 3.12485 D12 -1.04720 -0.00071 0.00000 -0.00886 -0.00885 -1.05605 D13 -1.04720 -0.00061 0.00000 0.00065 0.00059 -1.04660 D14 1.04720 -0.00107 0.00000 -0.00641 -0.00645 1.04075 D15 3.14159 -0.00056 0.00000 0.00148 0.00144 -3.14015 D16 3.14159 0.00195 0.00000 0.03264 0.03265 -3.10894 D17 -1.04720 0.00149 0.00000 0.02558 0.02561 -1.02159 D18 1.04720 0.00200 0.00000 0.03347 0.03350 1.08070 D19 1.04720 0.00020 0.00000 -0.00292 -0.00281 1.04439 D20 3.14159 0.00075 0.00000 0.00546 0.00559 -3.13600 D21 -1.04720 0.00048 0.00000 0.00127 0.00139 -1.04581 D22 3.14159 -0.00075 0.00000 -0.00546 -0.00559 3.13600 D23 -1.04720 -0.00020 0.00000 0.00292 0.00281 -1.04439 D24 1.04720 -0.00048 0.00000 -0.00127 -0.00139 1.04581 D25 -1.04720 -0.00027 0.00000 -0.00419 -0.00420 -1.05140 D26 1.04720 0.00027 0.00000 0.00419 0.00420 1.05140 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 -0.00036 0.00000 0.00853 0.00872 -1.03848 D29 3.14159 0.00132 0.00000 0.02404 0.02428 -3.11731 D30 1.04720 0.00048 0.00000 0.01628 0.01650 1.06370 D31 3.14159 -0.00132 0.00000 -0.02404 -0.02428 3.11731 D32 1.04720 0.00036 0.00000 -0.00853 -0.00872 1.03848 D33 -1.04720 -0.00048 0.00000 -0.01628 -0.01650 -1.06370 D34 1.04720 -0.00084 0.00000 -0.00775 -0.00778 1.03941 D35 -1.04720 0.00084 0.00000 0.00775 0.00778 -1.03941 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038918 0.000450 NO RMS Force 0.004664 0.000300 NO Maximum Displacement 0.251864 0.001800 NO RMS Displacement 0.048677 0.001200 NO Predicted change in Energy=-3.633910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009321 -0.009321 0.027812 2 6 0 0.861543 0.890868 0.898819 3 1 0 1.491020 1.509508 0.258138 4 1 0 0.198498 1.521496 1.490691 5 1 0 1.479037 0.278021 1.554282 6 6 0 -0.890868 -0.861543 0.898819 7 1 0 -1.521496 -0.198498 1.490691 8 1 0 -1.509508 -1.491020 0.258138 9 1 0 -0.278021 -1.479037 1.554282 10 6 0 -0.846092 0.846092 -0.877350 11 1 0 -0.198917 1.464144 -1.500808 12 1 0 -1.464144 0.198917 -1.500808 13 1 0 -1.477884 1.477884 -0.254157 14 6 0 0.884043 -0.884043 -0.858039 15 1 0 1.499510 -0.238290 -1.487432 16 1 0 0.238290 -1.499510 -1.487432 17 6 0 1.760716 -1.760716 -0.069129 18 7 0 2.442222 -2.442222 0.575505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515017 0.000000 3 H 2.134320 1.090608 0.000000 4 H 2.125842 1.089786 1.786041 0.000000 5 H 2.138397 1.089271 1.787930 1.786072 0.000000 6 C 1.515017 2.478284 3.421366 2.686245 2.710108 7 H 2.125842 2.686245 3.675830 2.432439 3.038801 8 H 2.134320 3.421366 4.243387 3.675830 3.706871 9 H 2.138397 2.710108 3.706871 3.038801 2.484854 10 C 1.510888 2.464305 2.681706 2.674876 3.412003 11 H 2.133340 2.685411 2.439638 3.018327 3.681846 12 H 2.133340 3.412598 3.680290 3.669150 4.242894 13 H 2.122042 2.673361 3.012944 2.420052 3.667901 14 C 1.521516 2.497472 2.709864 3.431199 2.742937 15 H 2.137535 2.715915 2.470200 3.695768 3.085291 16 H 2.137535 3.434610 3.697369 4.242320 3.735116 17 C 2.478742 2.962487 3.297606 3.955563 2.621307 18 N 3.483961 3.703049 4.076970 4.645744 3.047204 6 7 8 9 10 6 C 0.000000 7 H 1.089786 0.000000 8 H 1.090608 1.786041 0.000000 9 H 1.089271 1.786072 1.787930 0.000000 10 C 2.464305 2.674876 2.681706 3.412003 0.000000 11 H 3.412598 3.669150 3.680290 4.242894 1.090653 12 H 2.685411 3.018327 2.439638 3.681846 1.090653 13 H 2.673361 2.420052 3.012944 3.667901 1.089354 14 C 2.497472 3.431199 2.709864 2.742937 2.446857 15 H 3.434610 4.242320 3.697369 3.735116 2.655171 16 H 2.715915 3.695768 2.470200 3.085291 2.655171 17 C 2.962487 3.955563 3.297606 2.621307 3.774138 18 N 3.703049 4.645744 4.076970 3.047204 4.872044 11 12 13 14 15 11 H 0.000000 12 H 1.789301 0.000000 13 H 1.786081 1.786081 0.000000 14 C 2.664571 2.664571 3.394418 0.000000 15 H 2.404810 2.995759 3.651177 1.091757 0.000000 16 H 2.995759 2.404810 3.651177 1.091757 1.783634 17 C 4.036036 4.036036 4.583807 1.469519 2.097044 18 N 5.152319 5.152319 5.605605 2.628857 3.162552 16 17 18 16 H 0.000000 17 C 2.097044 0.000000 18 N 3.162552 1.159507 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.521076 -0.410973 0.000000 2 6 0 1.030155 0.296587 1.239142 3 1 0 0.670109 -0.233410 2.121693 4 1 0 2.119640 0.285164 1.216220 5 1 0 0.666543 1.323373 1.242427 6 6 0 1.030155 0.296587 -1.239142 7 1 0 2.119640 0.285164 -1.216220 8 1 0 0.670109 -0.233410 -2.121693 9 1 0 0.666543 1.323373 -1.242427 10 6 0 1.030155 -1.833513 0.000000 11 1 0 0.668833 -2.342011 0.894651 12 1 0 0.668833 -2.342011 -0.894651 13 1 0 2.119188 -1.807074 0.000000 14 6 0 -0.999416 -0.466782 0.000000 15 1 0 -1.328985 -1.003419 0.891817 16 1 0 -1.328985 -1.003419 -0.891817 17 6 0 -1.597736 0.875418 0.000000 18 7 0 -2.045552 1.944958 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4645988 1.7475418 1.7312096 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.5329628951 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286787. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393527228 A.U. after 14 cycles Convg = 0.8932D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001721582 0.001721582 -0.000403022 2 6 0.000773228 -0.000516259 -0.000044301 3 1 -0.000116488 -0.000210526 -0.000145882 4 1 -0.000192042 -0.000169426 -0.000148018 5 1 0.000088612 -0.000734561 -0.000117824 6 6 0.000516259 -0.000773228 -0.000044301 7 1 0.000169426 0.000192042 -0.000148018 8 1 0.000210526 0.000116488 -0.000145882 9 1 0.000734561 -0.000088612 -0.000117824 10 6 -0.000541301 0.000541301 -0.000938827 11 1 -0.000144217 -0.000018146 0.000166127 12 1 0.000018146 0.000144217 0.000166127 13 1 -0.000256353 0.000256353 -0.000261460 14 6 0.007343604 -0.007343604 0.005358578 15 1 -0.001535216 0.001940973 -0.001265260 16 1 -0.001940973 0.001535216 -0.001265260 17 6 -0.003597450 0.003597450 -0.000601368 18 7 0.000191259 -0.000191259 -0.000043584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007343604 RMS 0.001872734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004409793 RMS 0.000897190 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-03 DEPred=-3.63D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5243D-01 Trust test= 1.01D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00245 0.00245 0.04750 Eigenvalues --- 0.04846 0.04867 0.04931 0.04965 0.05499 Eigenvalues --- 0.05790 0.05791 0.05800 0.05891 0.05895 Eigenvalues --- 0.05898 0.06009 0.14235 0.14621 0.15771 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16152 Eigenvalues --- 0.23169 0.25763 0.31371 0.31410 0.31410 Eigenvalues --- 0.32140 0.34778 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34926 1.27801 RFO step: Lambda=-5.24920247D-04 EMin= 2.44570670D-03 Quartic linear search produced a step of 0.01274. Iteration 1 RMS(Cart)= 0.01378015 RMS(Int)= 0.00009725 Iteration 2 RMS(Cart)= 0.00010050 RMS(Int)= 0.00005832 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005832 ClnCor: largest displacement from symmetrization is 1.31D-04 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86297 -0.00092 0.00014 -0.00224 -0.00209 2.86087 R2 2.86297 -0.00092 0.00014 -0.00224 -0.00209 2.86087 R3 2.85516 0.00157 0.00004 0.00523 0.00527 2.86043 R4 2.87525 -0.00074 0.00029 -0.00082 -0.00053 2.87472 R5 2.06095 -0.00010 0.00001 -0.00024 -0.00023 2.06072 R6 2.05940 -0.00006 -0.00001 -0.00023 -0.00024 2.05915 R7 2.05842 0.00039 -0.00002 0.00102 0.00100 2.05942 R8 2.05940 -0.00006 -0.00001 -0.00023 -0.00024 2.05915 R9 2.06095 -0.00010 0.00001 -0.00024 -0.00023 2.06072 R10 2.05842 0.00039 -0.00002 0.00102 0.00100 2.05942 R11 2.06104 -0.00019 0.00001 -0.00050 -0.00049 2.06054 R12 2.06104 -0.00019 0.00001 -0.00050 -0.00049 2.06054 R13 2.05858 0.00015 -0.00002 0.00032 0.00030 2.05888 R14 2.06312 0.00101 0.00004 0.00314 0.00319 2.06631 R15 2.06312 0.00101 0.00004 0.00314 0.00319 2.06631 R16 2.77699 -0.00441 -0.00170 -0.02471 -0.02640 2.75059 R17 2.19115 0.00020 -0.00001 0.00009 0.00008 2.19123 A1 1.91553 0.00018 0.00006 -0.00281 -0.00293 1.91259 A2 1.90340 0.00031 -0.00009 0.00972 0.00964 1.91304 A3 1.93149 -0.00072 0.00027 -0.01144 -0.01127 1.92023 A4 1.90340 0.00031 -0.00009 0.00972 0.00964 1.91304 A5 1.93149 -0.00072 0.00027 -0.01144 -0.01127 1.92023 A6 1.87777 0.00068 -0.00042 0.00708 0.00674 1.88451 A7 1.90073 -0.00019 0.00000 -0.00123 -0.00123 1.89950 A8 1.89002 -0.00020 -0.00014 -0.00152 -0.00167 1.88835 A9 1.90767 -0.00083 0.00009 -0.00527 -0.00519 1.90248 A10 1.91981 0.00030 -0.00001 0.00281 0.00280 1.92261 A11 1.92351 0.00040 0.00004 0.00172 0.00176 1.92526 A12 1.92161 0.00051 0.00002 0.00333 0.00334 1.92495 A13 1.89002 -0.00020 -0.00014 -0.00152 -0.00167 1.88835 A14 1.90073 -0.00019 0.00000 -0.00123 -0.00123 1.89950 A15 1.90767 -0.00083 0.00009 -0.00527 -0.00519 1.90248 A16 1.91981 0.00030 -0.00001 0.00281 0.00280 1.92261 A17 1.92161 0.00051 0.00002 0.00333 0.00334 1.92495 A18 1.92351 0.00040 0.00004 0.00172 0.00176 1.92526 A19 1.90429 -0.00004 0.00004 -0.00009 -0.00004 1.90425 A20 1.90429 -0.00004 0.00004 -0.00009 -0.00004 1.90425 A21 1.89019 0.00061 -0.00014 0.00322 0.00308 1.89327 A22 1.92383 0.00002 0.00005 0.00019 0.00022 1.92406 A23 1.92038 -0.00027 0.00000 -0.00158 -0.00158 1.91880 A24 1.92038 -0.00027 0.00000 -0.00158 -0.00158 1.91880 A25 1.89621 -0.00174 -0.00006 -0.01437 -0.01458 1.88162 A26 1.89621 -0.00174 -0.00006 -0.01437 -0.01458 1.88162 A27 1.95344 -0.00250 0.00067 -0.00390 -0.00322 1.95022 A28 1.91191 0.00051 -0.00011 -0.00829 -0.00871 1.90320 A29 1.90291 0.00275 -0.00022 0.02023 0.02002 1.92292 A30 1.90291 0.00275 -0.00022 0.02023 0.02002 1.92292 A31 3.12161 0.00036 -0.00025 0.00612 0.00583 3.12744 A32 3.13039 0.00019 -0.00014 0.00328 0.00320 3.13359 D1 -3.12485 -0.00071 0.00021 -0.00642 -0.00619 -3.13104 D2 -1.03750 -0.00058 0.00012 -0.00463 -0.00449 -1.04199 D3 1.05605 -0.00058 0.00011 -0.00459 -0.00446 1.05158 D4 -1.04075 -0.00004 0.00008 0.00966 0.00975 -1.03099 D5 1.04660 0.00009 -0.00001 0.01144 0.01145 1.05805 D6 3.14015 0.00010 -0.00002 0.01148 0.01148 -3.13156 D7 1.02159 0.00055 -0.00033 0.01748 0.01714 1.03873 D8 3.10894 0.00068 -0.00042 0.01926 0.01883 3.12777 D9 -1.08070 0.00069 -0.00043 0.01931 0.01886 -1.06184 D10 1.03750 0.00058 -0.00012 0.00463 0.00449 1.04199 D11 3.12485 0.00071 -0.00021 0.00642 0.00619 3.13104 D12 -1.05605 0.00058 -0.00011 0.00459 0.00446 -1.05158 D13 -1.04660 -0.00009 0.00001 -0.01144 -0.01145 -1.05805 D14 1.04075 0.00004 -0.00008 -0.00966 -0.00975 1.03099 D15 -3.14015 -0.00010 0.00002 -0.01148 -0.01148 3.13156 D16 -3.10894 -0.00068 0.00042 -0.01926 -0.01883 -3.12777 D17 -1.02159 -0.00055 0.00033 -0.01748 -0.01714 -1.03873 D18 1.08070 -0.00069 0.00043 -0.01930 -0.01886 1.06184 D19 1.04439 -0.00028 -0.00004 -0.00415 -0.00419 1.04020 D20 -3.13600 -0.00030 0.00007 -0.00403 -0.00396 -3.13997 D21 -1.04581 -0.00029 0.00002 -0.00409 -0.00408 -1.04988 D22 3.13600 0.00030 -0.00007 0.00403 0.00396 3.13997 D23 -1.04439 0.00028 0.00004 0.00415 0.00419 -1.04020 D24 1.04581 0.00029 -0.00002 0.00409 0.00408 1.04988 D25 -1.05140 0.00001 -0.00005 -0.00006 -0.00011 -1.05151 D26 1.05140 -0.00001 0.00005 0.00006 0.00011 1.05151 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.03848 -0.00107 0.00011 -0.02277 -0.02251 -1.06099 D29 -3.11731 0.00032 0.00031 0.00369 0.00395 -3.11336 D30 1.06370 -0.00038 0.00021 -0.00954 -0.00928 1.05442 D31 3.11731 -0.00032 -0.00031 -0.00368 -0.00395 3.11336 D32 1.03848 0.00107 -0.00011 0.02278 0.02251 1.06099 D33 -1.06370 0.00038 -0.00021 0.00955 0.00928 -1.05442 D34 1.03941 -0.00069 -0.00010 -0.01323 -0.01323 1.02619 D35 -1.03941 0.00069 0.00010 0.01324 0.01323 -1.02619 D36 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004410 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.041768 0.001800 NO RMS Displacement 0.013812 0.001200 NO Predicted change in Energy=-2.621591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005596 -0.005596 0.024668 2 6 0 0.865667 0.883653 0.897269 3 1 0 1.492797 1.504781 0.256906 4 1 0 0.207099 1.509550 1.498844 5 1 0 1.484257 0.258238 1.540591 6 6 0 -0.883653 -0.865667 0.897269 7 1 0 -1.509550 -0.207099 1.498844 8 1 0 -1.504781 -1.492797 0.256906 9 1 0 -0.258238 -1.484257 1.540591 10 6 0 -0.849747 0.849747 -0.885271 11 1 0 -0.201563 1.466586 -1.508425 12 1 0 -1.466586 0.201563 -1.508425 13 1 0 -1.484108 1.484108 -0.267043 14 6 0 0.885947 -0.885947 -0.849472 15 1 0 1.489969 -0.230694 -1.483055 16 1 0 0.230694 -1.489969 -1.483055 17 6 0 1.747293 -1.747293 -0.052739 18 7 0 2.426118 -2.426118 0.597608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513909 0.000000 3 H 2.132356 1.090485 0.000000 4 H 2.123550 1.089657 1.787584 0.000000 5 H 2.134027 1.089798 1.789355 1.788480 0.000000 6 C 1.513909 2.473912 3.417105 2.682031 2.698893 7 H 2.123550 2.682031 3.672470 2.427708 3.030043 8 H 2.132356 3.417105 4.239216 3.672470 3.694364 9 H 2.134027 2.698893 3.694364 3.030043 2.464260 10 C 1.513675 2.474115 2.687220 2.690031 3.417933 11 H 2.135558 2.695581 2.447184 3.035213 3.687627 12 H 2.135558 3.419359 3.684117 3.681809 4.243488 13 H 2.126859 2.690282 3.022733 2.445237 3.685308 14 C 1.521236 2.486564 2.703317 3.422548 2.716531 15 H 2.127736 2.701382 2.457508 3.683195 3.062927 16 H 2.127736 3.420996 3.686311 4.229585 3.710806 17 C 2.464348 2.932858 3.276680 3.922581 2.574887 18 N 3.470752 3.671428 4.054520 4.607142 2.997013 6 7 8 9 10 6 C 0.000000 7 H 1.089657 0.000000 8 H 1.090485 1.787584 0.000000 9 H 1.089798 1.788480 1.789355 0.000000 10 C 2.474115 2.690031 2.687220 3.417933 0.000000 11 H 3.419359 3.681809 3.684117 4.243488 1.090392 12 H 2.695581 3.035213 2.447184 3.687627 1.090392 13 H 2.690282 2.445237 3.022733 3.685308 1.089511 14 C 2.486564 3.422548 2.703317 2.716531 2.454903 15 H 3.420996 4.229585 3.686311 3.710806 2.645556 16 H 2.701382 3.683195 2.457508 3.062927 2.645556 17 C 2.932858 3.922581 3.276680 2.574887 3.765945 18 N 3.671428 4.607142 4.054520 2.997013 4.864310 11 12 13 14 15 11 H 0.000000 12 H 1.789013 0.000000 13 H 1.785010 1.785010 0.000000 14 C 2.674193 2.674193 3.401992 0.000000 15 H 2.396389 2.988094 3.642028 1.093446 0.000000 16 H 2.988094 2.396389 3.642028 1.093446 1.780883 17 C 4.030643 4.030643 4.574914 1.455548 2.100498 18 N 5.147157 5.147157 5.597085 2.615013 3.166294 16 17 18 16 H 0.000000 17 C 2.100498 0.000000 18 N 3.166294 1.159550 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.118779 -0.655237 0.000000 2 6 0 0.748748 -0.751435 1.236956 3 1 0 0.111163 -0.691695 2.119608 4 1 0 1.269324 -1.708420 1.213854 5 1 0 1.465904 0.069129 1.232130 6 6 0 0.748748 -0.751435 -1.236956 7 1 0 1.269324 -1.708420 -1.213854 8 1 0 0.111163 -0.691695 -2.119608 9 1 0 1.465904 0.069129 -1.232130 10 6 0 -1.130154 -1.781440 0.000000 11 1 0 -1.749041 -1.705339 0.894507 12 1 0 -1.749041 -1.705339 -0.894507 13 1 0 -0.592023 -2.728778 0.000000 14 6 0 -0.881702 0.660858 0.000000 15 1 0 -1.516040 0.679693 0.890441 16 1 0 -1.516040 0.679693 -0.890441 17 6 0 0.017629 1.805333 0.000000 18 7 0 0.748748 2.705345 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4824774 1.7612618 1.7447891 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1906901385 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286641. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393730640 A.U. after 14 cycles Convg = 0.8803D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001047184 0.001047184 0.000469705 2 6 -0.000409219 0.000377112 -0.000030986 3 1 0.000019294 0.000017367 0.000080753 4 1 0.000165539 0.000149386 0.000067127 5 1 -0.000100565 0.000091176 -0.000043972 6 6 -0.000377112 0.000409219 -0.000030986 7 1 -0.000149386 -0.000165539 0.000067127 8 1 -0.000017367 -0.000019294 0.000080753 9 1 -0.000091176 0.000100565 -0.000043972 10 6 0.000296998 -0.000296998 0.000574492 11 1 0.000180199 -0.000026641 0.000137737 12 1 0.000026641 -0.000180199 0.000137737 13 1 -0.000055908 0.000055908 0.000168928 14 6 -0.000274982 0.000274982 -0.002005954 15 1 -0.000317275 -0.000064084 -0.000601700 16 1 0.000064084 0.000317275 -0.000601700 17 6 0.002047443 -0.002047443 0.001433289 18 7 0.000039977 -0.000039977 0.000141622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047443 RMS 0.000599607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003334955 RMS 0.000514588 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.03D-04 DEPred=-2.62D-04 R= 7.76D-01 SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5591D-01 Trust test= 7.76D-01 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00247 0.04760 Eigenvalues --- 0.04831 0.04867 0.04909 0.05233 0.05411 Eigenvalues --- 0.05538 0.05797 0.05828 0.05840 0.05873 Eigenvalues --- 0.05914 0.05922 0.14258 0.14603 0.15726 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16332 Eigenvalues --- 0.23961 0.27808 0.31365 0.31410 0.31611 Eigenvalues --- 0.34735 0.34754 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34814 0.38206 1.27800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.91559461D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80805 0.19195 Iteration 1 RMS(Cart)= 0.00551256 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000959 ClnCor: largest displacement from symmetrization is 7.50D-05 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86087 0.00023 0.00040 -0.00003 0.00038 2.86125 R2 2.86087 0.00023 0.00040 -0.00003 0.00038 2.86125 R3 2.86043 -0.00112 -0.00101 -0.00146 -0.00247 2.85796 R4 2.87472 0.00274 0.00010 0.00655 0.00665 2.88137 R5 2.06072 -0.00003 0.00004 -0.00012 -0.00008 2.06064 R6 2.05915 0.00002 0.00005 0.00000 0.00004 2.05920 R7 2.05942 -0.00014 -0.00019 -0.00004 -0.00023 2.05919 R8 2.05915 0.00002 0.00005 0.00000 0.00004 2.05920 R9 2.06072 -0.00003 0.00004 -0.00012 -0.00008 2.06064 R10 2.05942 -0.00014 -0.00019 -0.00004 -0.00023 2.05919 R11 2.06054 0.00001 0.00009 -0.00010 -0.00001 2.06054 R12 2.06054 0.00001 0.00009 -0.00010 -0.00001 2.06054 R13 2.05888 0.00016 -0.00006 0.00045 0.00039 2.05927 R14 2.06631 0.00013 -0.00061 0.00110 0.00049 2.06681 R15 2.06631 0.00013 -0.00061 0.00110 0.00049 2.06681 R16 2.75059 0.00333 0.00507 0.00323 0.00830 2.75888 R17 2.19123 0.00013 -0.00002 0.00011 0.00009 2.19132 A1 1.91259 0.00006 0.00056 0.00003 0.00062 1.91321 A2 1.91304 -0.00019 -0.00185 -0.00064 -0.00250 1.91054 A3 1.92023 0.00015 0.00216 -0.00012 0.00206 1.92229 A4 1.91304 -0.00019 -0.00185 -0.00064 -0.00250 1.91054 A5 1.92023 0.00015 0.00216 -0.00012 0.00206 1.92229 A6 1.88451 0.00002 -0.00129 0.00149 0.00019 1.88470 A7 1.89950 0.00006 0.00024 -0.00005 0.00019 1.89969 A8 1.88835 0.00032 0.00032 0.00128 0.00160 1.88995 A9 1.90248 -0.00004 0.00100 -0.00161 -0.00061 1.90186 A10 1.92261 -0.00017 -0.00054 -0.00005 -0.00059 1.92202 A11 1.92526 -0.00004 -0.00034 0.00007 -0.00027 1.92500 A12 1.92495 -0.00012 -0.00064 0.00036 -0.00028 1.92467 A13 1.88835 0.00032 0.00032 0.00128 0.00160 1.88995 A14 1.89950 0.00006 0.00024 -0.00005 0.00019 1.89969 A15 1.90248 -0.00004 0.00100 -0.00161 -0.00061 1.90186 A16 1.92261 -0.00017 -0.00054 -0.00005 -0.00059 1.92202 A17 1.92495 -0.00012 -0.00064 0.00036 -0.00028 1.92467 A18 1.92526 -0.00004 -0.00034 0.00007 -0.00027 1.92500 A19 1.90425 -0.00025 0.00001 -0.00120 -0.00119 1.90306 A20 1.90425 -0.00025 0.00001 -0.00120 -0.00119 1.90306 A21 1.89327 -0.00006 -0.00059 0.00050 -0.00010 1.89317 A22 1.92406 0.00027 -0.00004 0.00149 0.00144 1.92550 A23 1.91880 0.00014 0.00030 0.00019 0.00049 1.91930 A24 1.91880 0.00014 0.00030 0.00019 0.00049 1.91930 A25 1.88162 0.00006 0.00280 -0.00381 -0.00099 1.88063 A26 1.88162 0.00006 0.00280 -0.00381 -0.00099 1.88063 A27 1.95022 0.00054 0.00062 0.00167 0.00228 1.95250 A28 1.90320 -0.00055 0.00167 -0.00798 -0.00625 1.89695 A29 1.92292 -0.00007 -0.00384 0.00661 0.00277 1.92569 A30 1.92292 -0.00007 -0.00384 0.00661 0.00277 1.92569 A31 3.12744 -0.00017 -0.00112 -0.00117 -0.00232 3.12512 A32 3.13359 -0.00009 -0.00061 -0.00066 -0.00123 3.13236 D1 -3.13104 0.00018 0.00119 -0.00563 -0.00444 -3.13548 D2 -1.04199 0.00019 0.00086 -0.00498 -0.00411 -1.04610 D3 1.05158 0.00021 0.00086 -0.00472 -0.00386 1.04772 D4 -1.03099 -0.00014 -0.00187 -0.00680 -0.00867 -1.03967 D5 1.05805 -0.00013 -0.00220 -0.00614 -0.00834 1.04971 D6 -3.13156 -0.00011 -0.00220 -0.00589 -0.00809 -3.13965 D7 1.03873 -0.00015 -0.00329 -0.00543 -0.00872 1.03001 D8 3.12777 -0.00013 -0.00361 -0.00478 -0.00839 3.11938 D9 -1.06184 -0.00012 -0.00362 -0.00452 -0.00814 -1.06998 D10 1.04199 -0.00019 -0.00086 0.00498 0.00411 1.04610 D11 3.13104 -0.00018 -0.00119 0.00563 0.00444 3.13548 D12 -1.05158 -0.00021 -0.00086 0.00472 0.00386 -1.04772 D13 -1.05805 0.00013 0.00220 0.00614 0.00834 -1.04971 D14 1.03099 0.00014 0.00187 0.00680 0.00867 1.03967 D15 3.13156 0.00011 0.00220 0.00589 0.00809 3.13965 D16 -3.12777 0.00013 0.00361 0.00478 0.00839 -3.11938 D17 -1.03873 0.00015 0.00329 0.00543 0.00872 -1.03001 D18 1.06184 0.00012 0.00362 0.00452 0.00814 1.06998 D19 1.04020 0.00007 0.00080 0.00020 0.00101 1.04120 D20 -3.13997 0.00009 0.00076 0.00056 0.00132 -3.13865 D21 -1.04988 0.00008 0.00078 0.00038 0.00116 -1.04872 D22 3.13997 -0.00009 -0.00076 -0.00056 -0.00132 3.13865 D23 -1.04020 -0.00007 -0.00080 -0.00020 -0.00101 -1.04120 D24 1.04988 -0.00008 -0.00078 -0.00038 -0.00116 1.04872 D25 -1.05151 -0.00001 0.00002 -0.00018 -0.00016 -1.05167 D26 1.05151 0.00001 -0.00002 0.00018 0.00016 1.05167 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06099 -0.00015 0.00432 -0.00677 -0.00247 -1.06346 D29 -3.11336 0.00043 -0.00076 0.00666 0.00591 -3.10745 D30 1.05442 0.00014 0.00178 -0.00006 0.00172 1.05614 D31 3.11336 -0.00043 0.00076 -0.00666 -0.00591 3.10745 D32 1.06099 0.00015 -0.00432 0.00677 0.00247 1.06346 D33 -1.05442 -0.00014 -0.00178 0.00006 -0.00172 -1.05614 D34 1.02619 -0.00029 0.00254 -0.00672 -0.00419 1.02199 D35 -1.02619 0.00029 -0.00254 0.00672 0.00419 -1.02199 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003335 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.014183 0.001800 NO RMS Displacement 0.005513 0.001200 NO Predicted change in Energy=-3.780533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005990 -0.005990 0.025586 2 6 0 0.864154 0.885781 0.897837 3 1 0 1.496092 1.501974 0.257503 4 1 0 0.205615 1.517056 1.493840 5 1 0 1.478038 0.261715 1.546745 6 6 0 -0.885781 -0.864154 0.897837 7 1 0 -1.517056 -0.205615 1.493840 8 1 0 -1.501974 -1.496092 0.257503 9 1 0 -0.261715 -1.478038 1.546745 10 6 0 -0.849324 0.849324 -0.882231 11 1 0 -0.200584 1.466239 -1.504726 12 1 0 -1.466239 0.200584 -1.504726 13 1 0 -1.483280 1.483280 -0.262810 14 6 0 0.887811 -0.887811 -0.851720 15 1 0 1.487976 -0.231213 -1.488018 16 1 0 0.231213 -1.487976 -1.488018 17 6 0 1.753559 -1.753559 -0.056494 18 7 0 2.432682 -2.432682 0.593314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514107 0.000000 3 H 2.132638 1.090444 0.000000 4 H 2.124920 1.089680 1.787201 0.000000 5 H 2.133663 1.089676 1.789054 1.788223 0.000000 6 C 1.514107 2.474781 3.417880 2.686358 2.697462 7 H 2.124920 2.686358 3.677424 2.436224 3.031796 8 H 2.132638 3.417880 4.239906 3.677424 3.692222 9 H 2.133663 2.697462 3.692222 3.031796 2.460384 10 C 1.512368 2.471028 2.688107 2.684115 3.414941 11 H 2.133539 2.691265 2.446516 3.026380 3.685122 12 H 2.133539 3.416509 3.684355 3.676899 4.240753 13 H 2.125799 2.685991 3.024521 2.437073 3.679146 14 C 1.524757 2.491413 2.703970 3.427890 2.724411 15 H 2.130260 2.707237 2.459847 3.686783 3.074551 16 H 2.130260 3.424564 3.685996 4.233479 3.718303 17 C 2.472798 2.944130 3.280759 3.936570 2.589907 18 N 3.478503 3.683097 4.058508 4.622899 3.013329 6 7 8 9 10 6 C 0.000000 7 H 1.089680 0.000000 8 H 1.090444 1.787201 0.000000 9 H 1.089676 1.788223 1.789054 0.000000 10 C 2.471028 2.684115 2.688107 3.414941 0.000000 11 H 3.416509 3.676899 3.684355 4.240753 1.090389 12 H 2.691265 3.026380 2.446516 3.685122 1.090389 13 H 2.685991 2.437073 3.024521 3.679146 1.089716 14 C 2.491413 3.427890 2.703970 2.724411 2.456870 15 H 3.424564 4.233479 3.685996 3.718303 2.645281 16 H 2.707237 3.686783 2.459847 3.074551 2.645281 17 C 2.944130 3.936570 3.280759 2.589907 3.772511 18 N 3.683097 4.622899 4.058508 3.013329 4.870355 11 12 13 14 15 11 H 0.000000 12 H 1.789906 0.000000 13 H 1.785484 1.785484 0.000000 14 C 2.674429 2.674429 3.404550 0.000000 15 H 2.394339 2.985651 3.642661 1.093706 0.000000 16 H 2.985651 2.394339 3.642661 1.093706 1.777332 17 C 4.035238 4.035238 4.582228 1.459939 2.106497 18 N 5.151451 5.151451 5.603789 2.619423 3.173464 16 17 18 16 H 0.000000 17 C 2.106497 0.000000 18 N 3.173464 1.159598 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.519477 -0.418250 0.000000 2 6 0 1.022843 0.294497 1.237391 3 1 0 0.658567 -0.232242 2.119953 4 1 0 2.112310 0.284867 1.218112 5 1 0 0.654096 1.319859 1.230192 6 6 0 1.022843 0.294497 -1.237391 7 1 0 2.112310 0.284867 -1.218112 8 1 0 0.658567 -0.232242 -2.119953 9 1 0 0.654096 1.319859 -1.230192 10 6 0 1.022843 -1.844391 0.000000 11 1 0 0.658993 -2.349980 0.894953 12 1 0 0.658993 -2.349980 -0.894953 13 1 0 2.112403 -1.825945 0.000000 14 6 0 -1.004788 -0.456977 0.000000 15 1 0 -1.324352 -1.008652 0.888666 16 1 0 -1.324352 -1.008652 -0.888666 17 6 0 -1.582857 0.883642 0.000000 18 7 0 -2.021897 1.956913 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4778931 1.7546838 1.7380647 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8720559535 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286641. SCF Done: E(RB3LYP) = -306.393766506 A.U. after 13 cycles Convg = 0.9986D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000552356 0.000552356 0.000421050 2 6 0.000013390 -0.000212568 -0.000123918 3 1 -0.000008185 0.000031877 0.000019000 4 1 0.000025305 0.000008373 0.000060775 5 1 0.000046231 0.000093193 0.000052038 6 6 0.000212568 -0.000013390 -0.000123918 7 1 -0.000008373 -0.000025305 0.000060775 8 1 -0.000031877 0.000008185 0.000019000 9 1 -0.000093193 -0.000046231 0.000052038 10 6 0.000255786 -0.000255786 0.000030912 11 1 -0.000048051 0.000027807 -0.000031525 12 1 -0.000027807 0.000048051 -0.000031525 13 1 0.000055092 -0.000055092 0.000028920 14 6 0.000220870 -0.000220870 -0.000693243 15 1 -0.000008244 -0.000081669 0.000049882 16 1 0.000081669 0.000008244 0.000049882 17 6 -0.000140907 0.000140907 0.000126616 18 7 0.000008083 -0.000008083 0.000033239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693243 RMS 0.000179924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000544090 RMS 0.000099482 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.59D-05 DEPred=-3.78D-05 R= 9.49D-01 SS= 1.41D+00 RLast= 3.61D-02 DXNew= 8.4853D-01 1.0829D-01 Trust test= 9.49D-01 RLast= 3.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00259 0.04786 Eigenvalues --- 0.04790 0.04867 0.04911 0.05198 0.05514 Eigenvalues --- 0.05729 0.05830 0.05838 0.05879 0.05905 Eigenvalues --- 0.05906 0.05971 0.14262 0.14591 0.15746 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16287 0.16341 Eigenvalues --- 0.23118 0.28903 0.31364 0.31410 0.31739 Eigenvalues --- 0.34481 0.34782 0.34787 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34935 0.36663 1.27789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.85942070D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94902 0.03856 0.01242 Iteration 1 RMS(Cart)= 0.00284891 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 8.87D-05 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86125 0.00000 0.00001 0.00004 0.00004 2.86129 R2 2.86125 0.00000 0.00001 0.00004 0.00004 2.86129 R3 2.85796 -0.00026 0.00006 -0.00105 -0.00099 2.85697 R4 2.88137 0.00044 -0.00033 0.00227 0.00194 2.88331 R5 2.06064 0.00000 0.00001 -0.00001 0.00000 2.06064 R6 2.05920 0.00002 0.00000 0.00006 0.00006 2.05926 R7 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R8 2.05920 0.00002 0.00000 0.00006 0.00006 2.05926 R9 2.06064 0.00000 0.00001 -0.00001 0.00000 2.06064 R10 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.06054 0.00000 0.00001 0.00001 0.00002 2.06055 R12 2.06054 0.00000 0.00001 0.00001 0.00002 2.06055 R13 2.05927 -0.00005 -0.00002 -0.00007 -0.00010 2.05917 R14 2.06681 -0.00008 -0.00006 -0.00010 -0.00018 2.06663 R15 2.06681 -0.00008 -0.00006 -0.00010 -0.00018 2.06663 R16 2.75888 -0.00007 -0.00010 0.00027 0.00018 2.75906 R17 2.19132 0.00003 -0.00001 0.00003 0.00003 2.19135 A1 1.91321 0.00002 0.00000 0.00033 0.00033 1.91355 A2 1.91054 0.00002 0.00001 0.00030 0.00031 1.91085 A3 1.92229 -0.00003 0.00003 -0.00036 -0.00033 1.92196 A4 1.91054 0.00002 0.00001 0.00030 0.00031 1.91085 A5 1.92229 -0.00003 0.00003 -0.00036 -0.00033 1.92196 A6 1.88470 -0.00001 -0.00009 -0.00020 -0.00029 1.88441 A7 1.89969 0.00000 0.00001 0.00004 0.00004 1.89973 A8 1.88995 0.00004 -0.00006 0.00034 0.00028 1.89024 A9 1.90186 0.00016 0.00010 0.00086 0.00095 1.90282 A10 1.92202 -0.00004 0.00000 -0.00037 -0.00038 1.92164 A11 1.92500 -0.00006 -0.00001 -0.00026 -0.00027 1.92473 A12 1.92467 -0.00010 -0.00003 -0.00057 -0.00060 1.92407 A13 1.88995 0.00004 -0.00006 0.00034 0.00028 1.89024 A14 1.89969 0.00000 0.00001 0.00004 0.00004 1.89973 A15 1.90186 0.00016 0.00010 0.00086 0.00095 1.90282 A16 1.92202 -0.00004 0.00000 -0.00037 -0.00038 1.92164 A17 1.92467 -0.00010 -0.00003 -0.00057 -0.00060 1.92407 A18 1.92500 -0.00006 -0.00001 -0.00026 -0.00027 1.92473 A19 1.90306 0.00010 0.00006 0.00050 0.00056 1.90362 A20 1.90306 0.00010 0.00006 0.00050 0.00056 1.90362 A21 1.89317 -0.00014 -0.00003 -0.00094 -0.00098 1.89220 A22 1.92550 -0.00007 -0.00008 0.00008 0.00000 1.92550 A23 1.91930 0.00000 -0.00001 -0.00007 -0.00008 1.91922 A24 1.91930 0.00000 -0.00001 -0.00007 -0.00008 1.91922 A25 1.88063 0.00015 0.00023 0.00046 0.00070 1.88133 A26 1.88063 0.00015 0.00023 0.00046 0.00070 1.88133 A27 1.95250 -0.00054 -0.00008 -0.00213 -0.00220 1.95030 A28 1.89695 -0.00003 0.00043 -0.00051 -0.00008 1.89686 A29 1.92569 0.00014 -0.00039 0.00086 0.00047 1.92617 A30 1.92569 0.00014 -0.00039 0.00086 0.00047 1.92617 A31 3.12512 -0.00004 0.00005 -0.00099 -0.00092 3.12420 A32 3.13236 -0.00002 0.00002 -0.00054 -0.00056 3.13180 D1 -3.13548 -0.00001 0.00030 0.00416 0.00446 -3.13102 D2 -1.04610 -0.00002 0.00027 0.00393 0.00419 -1.04191 D3 1.04772 -0.00002 0.00025 0.00394 0.00418 1.05190 D4 -1.03967 0.00005 0.00032 0.00491 0.00523 -1.03443 D5 1.04971 0.00003 0.00028 0.00469 0.00497 1.05468 D6 -3.13965 0.00003 0.00027 0.00469 0.00496 -3.13469 D7 1.03001 0.00003 0.00023 0.00463 0.00486 1.03487 D8 3.11938 0.00002 0.00019 0.00440 0.00460 3.12398 D9 -1.06998 0.00001 0.00018 0.00441 0.00459 -1.06539 D10 1.04610 0.00002 -0.00027 -0.00393 -0.00419 1.04191 D11 3.13548 0.00001 -0.00030 -0.00416 -0.00446 3.13102 D12 -1.04772 0.00002 -0.00025 -0.00394 -0.00418 -1.05190 D13 -1.04971 -0.00003 -0.00028 -0.00469 -0.00497 -1.05468 D14 1.03967 -0.00005 -0.00032 -0.00491 -0.00523 1.03443 D15 3.13965 -0.00003 -0.00027 -0.00469 -0.00496 3.13469 D16 -3.11938 -0.00002 -0.00019 -0.00440 -0.00460 -3.12398 D17 -1.03001 -0.00003 -0.00023 -0.00463 -0.00486 -1.03487 D18 1.06998 -0.00001 -0.00018 -0.00441 -0.00459 1.06539 D19 1.04120 -0.00004 0.00000 -0.00074 -0.00074 1.04047 D20 -3.13865 0.00000 -0.00002 -0.00004 -0.00005 -3.13870 D21 -1.04872 -0.00002 -0.00001 -0.00039 -0.00040 -1.04912 D22 3.13865 0.00000 0.00002 0.00004 0.00005 3.13870 D23 -1.04120 0.00004 0.00000 0.00074 0.00074 -1.04047 D24 1.04872 0.00002 0.00001 0.00039 0.00040 1.04912 D25 -1.05167 -0.00002 0.00001 -0.00035 -0.00034 -1.05201 D26 1.05167 0.00002 -0.00001 0.00035 0.00034 1.05201 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06346 0.00006 0.00041 -0.00009 0.00031 -1.06315 D29 -3.10745 -0.00007 -0.00035 0.00003 -0.00032 -3.10777 D30 1.05614 -0.00001 0.00003 -0.00003 -0.00001 1.05613 D31 3.10745 0.00007 0.00035 -0.00003 0.00032 3.10777 D32 1.06346 -0.00006 -0.00041 0.00009 -0.00031 1.06315 D33 -1.05614 0.00001 -0.00003 0.00003 0.00001 -1.05613 D34 1.02199 0.00006 0.00038 -0.00006 0.00032 1.02231 D35 -1.02199 -0.00006 -0.00038 0.00006 -0.00032 -1.02231 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.009347 0.001800 NO RMS Displacement 0.002848 0.001200 NO Predicted change in Energy=-2.535856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005772 -0.005772 0.025281 2 6 0 0.864372 0.885795 0.897351 3 1 0 1.492758 1.505397 0.256812 4 1 0 0.206303 1.514069 1.497093 5 1 0 1.482081 0.262371 1.543232 6 6 0 -0.885795 -0.864372 0.897351 7 1 0 -1.514069 -0.206303 1.497093 8 1 0 -1.505397 -1.492758 0.256812 9 1 0 -0.262371 -1.482081 1.543232 10 6 0 -0.849066 0.849066 -0.882557 11 1 0 -0.200698 1.466363 -1.505075 12 1 0 -1.466363 0.200698 -1.505075 13 1 0 -1.482685 1.482685 -0.262538 14 6 0 0.888177 -0.888177 -0.852638 15 1 0 1.488846 -0.232229 -1.488969 16 1 0 0.232229 -1.488846 -1.488969 17 6 0 1.752747 -1.752747 -0.054684 18 7 0 2.430377 -2.430377 0.598261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514131 0.000000 3 H 2.132690 1.090443 0.000000 4 H 2.125173 1.089713 1.786992 0.000000 5 H 2.134377 1.089671 1.788884 1.787872 0.000000 6 C 1.514131 2.475110 3.418130 2.685023 2.700657 7 H 2.125173 2.685023 3.675490 2.432973 3.032936 8 H 2.132690 3.418130 4.240032 3.675490 3.695995 9 H 2.134377 2.700657 3.695995 3.032936 2.467027 10 C 1.511842 2.470889 2.685717 2.686776 3.415100 11 H 2.133494 2.691298 2.444087 3.030006 3.684225 12 H 2.133494 3.416626 3.682782 3.679099 4.241379 13 H 2.124582 2.685200 3.020514 2.439255 3.679648 14 C 1.525784 2.491988 2.706583 3.428844 2.723357 15 H 2.131606 2.708222 2.463151 3.689314 3.072282 16 H 2.131606 3.425353 3.688113 4.234942 3.717947 17 C 2.471890 2.942360 3.283311 3.933394 2.585981 18 N 3.476453 3.679514 4.060300 4.616607 3.007179 6 7 8 9 10 6 C 0.000000 7 H 1.089713 0.000000 8 H 1.090443 1.786992 0.000000 9 H 1.089671 1.787872 1.788884 0.000000 10 C 2.470889 2.686776 2.685717 3.415100 0.000000 11 H 3.416626 3.679099 3.682782 4.241379 1.090397 12 H 2.691298 3.030006 2.444087 3.684225 1.090397 13 H 2.685200 2.439255 3.020514 3.679648 1.089666 14 C 2.491988 3.428844 2.706583 2.723357 2.457014 15 H 3.425353 4.234942 3.688113 3.717947 2.646274 16 H 2.708222 3.689314 2.463151 3.072282 2.646274 17 C 2.942360 3.933394 3.283311 2.585981 3.771504 18 N 3.679514 4.616607 4.060300 3.007179 4.868502 11 12 13 14 15 11 H 0.000000 12 H 1.789921 0.000000 13 H 1.785401 1.785401 0.000000 14 C 2.674916 2.674916 3.404437 0.000000 15 H 2.395836 2.986795 3.643496 1.093612 0.000000 16 H 2.986795 2.395836 3.643496 1.093612 1.777125 17 C 4.035127 4.035127 4.580311 1.460033 2.106844 18 N 5.150840 5.150840 5.600454 2.619517 3.174092 16 17 18 16 H 0.000000 17 C 2.106844 0.000000 18 N 3.174092 1.159612 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.519001 -0.418829 0.000000 2 6 0 1.021859 0.294041 1.237555 3 1 0 0.661589 -0.235614 2.120016 4 1 0 2.111356 0.288932 1.216487 5 1 0 0.649515 1.318115 1.233514 6 6 0 1.021859 0.294041 -1.237555 7 1 0 2.111356 0.288932 -1.216487 8 1 0 0.661589 -0.235614 -2.120016 9 1 0 0.649515 1.318115 -1.233514 10 6 0 1.021859 -1.844592 0.000000 11 1 0 0.658463 -2.350511 0.894960 12 1 0 0.658463 -2.350511 -0.894960 13 1 0 2.111354 -1.825335 0.000000 14 6 0 -1.006289 -0.457675 0.000000 15 1 0 -1.326526 -1.008940 0.888562 16 1 0 -1.326526 -1.008940 -0.888562 17 6 0 -1.581519 0.884265 0.000000 18 7 0 -2.017110 1.958956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4760932 1.7561066 1.7394101 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8918263755 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286641. SCF Done: E(RB3LYP) = -306.393769011 A.U. after 8 cycles Convg = 0.5169D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000162340 0.000162340 0.000163208 2 6 0.000014270 -0.000084956 -0.000084500 3 1 0.000001978 0.000002758 -0.000009266 4 1 -0.000017322 -0.000001753 0.000003363 5 1 -0.000014793 0.000002888 0.000021094 6 6 0.000084956 -0.000014270 -0.000084500 7 1 0.000001753 0.000017322 0.000003363 8 1 -0.000002758 -0.000001978 -0.000009266 9 1 -0.000002888 0.000014793 0.000021094 10 6 0.000073045 -0.000073045 0.000087397 11 1 -0.000024789 0.000004947 -0.000011892 12 1 -0.000004947 0.000024789 -0.000011892 13 1 -0.000025020 0.000025020 -0.000032887 14 6 0.000163169 -0.000163169 -0.000179674 15 1 0.000000681 0.000018015 0.000082551 16 1 -0.000018015 -0.000000681 0.000082551 17 6 -0.000065011 0.000065011 -0.000042239 18 7 -0.000001969 0.000001969 0.000001494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179674 RMS 0.000067068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000124097 RMS 0.000030486 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.51D-06 DEPred=-2.54D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1096D-02 Trust test= 9.88D-01 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00297 0.04698 Eigenvalues --- 0.04792 0.04866 0.04914 0.05205 0.05526 Eigenvalues --- 0.05779 0.05818 0.05824 0.05883 0.05897 Eigenvalues --- 0.05902 0.05923 0.14262 0.14382 0.14898 Eigenvalues --- 0.15883 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16123 0.17476 Eigenvalues --- 0.21016 0.28516 0.31172 0.31410 0.32129 Eigenvalues --- 0.34383 0.34783 0.34786 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34837 Eigenvalues --- 0.34874 0.36955 1.27792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.84133684D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99890 0.00047 0.00652 -0.00589 Iteration 1 RMS(Cart)= 0.00067451 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.80D-05 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86129 -0.00010 -0.00001 -0.00028 -0.00029 2.86100 R2 2.86129 -0.00010 -0.00001 -0.00028 -0.00029 2.86100 R3 2.85697 -0.00004 0.00003 -0.00030 -0.00026 2.85670 R4 2.88331 0.00012 -0.00001 0.00073 0.00072 2.88404 R5 2.06064 0.00001 0.00000 0.00002 0.00002 2.06066 R6 2.05926 0.00001 0.00000 0.00004 0.00004 2.05930 R7 2.05918 0.00000 0.00001 0.00000 0.00000 2.05918 R8 2.05926 0.00001 0.00000 0.00004 0.00004 2.05930 R9 2.06064 0.00001 0.00000 0.00002 0.00002 2.06066 R10 2.05918 0.00000 0.00001 0.00000 0.00000 2.05918 R11 2.06055 -0.00001 0.00000 -0.00001 -0.00002 2.06054 R12 2.06055 -0.00001 0.00000 -0.00001 -0.00002 2.06054 R13 2.05917 0.00001 0.00000 0.00003 0.00003 2.05920 R14 2.06663 -0.00004 0.00002 -0.00013 -0.00011 2.06652 R15 2.06663 -0.00004 0.00002 -0.00013 -0.00011 2.06652 R16 2.75906 -0.00010 -0.00016 -0.00012 -0.00028 2.75878 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.91355 0.00001 -0.00002 0.00016 0.00014 1.91369 A2 1.91085 0.00000 0.00006 0.00009 0.00015 1.91100 A3 1.92196 -0.00001 -0.00007 -0.00016 -0.00022 1.92174 A4 1.91085 0.00000 0.00006 0.00009 0.00015 1.91100 A5 1.92196 -0.00001 -0.00007 -0.00016 -0.00022 1.92174 A6 1.88441 0.00001 0.00004 -0.00002 0.00002 1.88442 A7 1.89973 0.00000 -0.00001 0.00004 0.00003 1.89976 A8 1.89024 -0.00002 -0.00001 -0.00013 -0.00014 1.89009 A9 1.90282 0.00001 -0.00003 0.00019 0.00016 1.90298 A10 1.92164 0.00001 0.00002 -0.00001 0.00000 1.92164 A11 1.92473 0.00001 0.00001 0.00011 0.00012 1.92485 A12 1.92407 0.00000 0.00002 -0.00019 -0.00017 1.92390 A13 1.89024 -0.00002 -0.00001 -0.00013 -0.00014 1.89009 A14 1.89973 0.00000 -0.00001 0.00004 0.00003 1.89976 A15 1.90282 0.00001 -0.00003 0.00019 0.00016 1.90298 A16 1.92164 0.00001 0.00002 -0.00001 0.00000 1.92164 A17 1.92407 0.00000 0.00002 -0.00019 -0.00017 1.92390 A18 1.92473 0.00001 0.00001 0.00011 0.00012 1.92485 A19 1.90362 0.00002 0.00000 0.00017 0.00017 1.90379 A20 1.90362 0.00002 0.00000 0.00017 0.00017 1.90379 A21 1.89220 0.00006 0.00002 0.00028 0.00030 1.89249 A22 1.92550 -0.00003 0.00000 -0.00022 -0.00022 1.92528 A23 1.91922 -0.00004 -0.00001 -0.00019 -0.00020 1.91902 A24 1.91922 -0.00004 -0.00001 -0.00019 -0.00020 1.91902 A25 1.88133 -0.00005 -0.00009 -0.00017 -0.00025 1.88107 A26 1.88133 -0.00005 -0.00009 -0.00017 -0.00025 1.88107 A27 1.95030 -0.00002 -0.00002 -0.00034 -0.00035 1.94994 A28 1.89686 0.00008 -0.00005 0.00071 0.00066 1.89753 A29 1.92617 0.00002 0.00012 -0.00001 0.00011 1.92627 A30 1.92617 0.00002 0.00012 -0.00001 0.00011 1.92627 A31 3.12420 0.00000 0.00004 -0.00022 -0.00019 3.12402 A32 3.13180 0.00000 0.00002 -0.00012 -0.00009 3.13171 D1 -3.13102 -0.00001 -0.00004 -0.00143 -0.00147 -3.13249 D2 -1.04191 -0.00001 -0.00003 -0.00150 -0.00153 -1.04344 D3 1.05190 -0.00002 -0.00003 -0.00170 -0.00173 1.05018 D4 -1.03443 0.00000 0.00006 -0.00117 -0.00111 -1.03554 D5 1.05468 0.00000 0.00007 -0.00124 -0.00117 1.05351 D6 -3.13469 -0.00001 0.00007 -0.00144 -0.00137 -3.13606 D7 1.03487 0.00001 0.00010 -0.00124 -0.00114 1.03373 D8 3.12398 0.00001 0.00011 -0.00131 -0.00120 3.12278 D9 -1.06539 -0.00001 0.00011 -0.00151 -0.00140 -1.06678 D10 1.04191 0.00001 0.00003 0.00150 0.00153 1.04344 D11 3.13102 0.00001 0.00004 0.00143 0.00147 3.13249 D12 -1.05190 0.00002 0.00003 0.00170 0.00173 -1.05018 D13 -1.05468 0.00000 -0.00007 0.00124 0.00117 -1.05351 D14 1.03443 0.00000 -0.00006 0.00117 0.00111 1.03554 D15 3.13469 0.00001 -0.00007 0.00144 0.00137 3.13606 D16 -3.12398 -0.00001 -0.00011 0.00131 0.00120 -3.12278 D17 -1.03487 -0.00001 -0.00010 0.00124 0.00114 -1.03373 D18 1.06539 0.00001 -0.00011 0.00151 0.00140 1.06678 D19 1.04047 -0.00001 -0.00002 -0.00012 -0.00015 1.04032 D20 -3.13870 -0.00001 -0.00002 -0.00018 -0.00021 -3.13891 D21 -1.04912 -0.00001 -0.00002 -0.00015 -0.00018 -1.04929 D22 3.13870 0.00001 0.00002 0.00018 0.00021 3.13891 D23 -1.04047 0.00001 0.00002 0.00012 0.00015 -1.04032 D24 1.04912 0.00001 0.00002 0.00015 0.00018 1.04929 D25 -1.05201 0.00000 0.00000 0.00003 0.00003 -1.05198 D26 1.05201 0.00000 0.00000 -0.00003 -0.00003 1.05198 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06315 0.00002 -0.00013 0.00033 0.00020 -1.06295 D29 -3.10777 -0.00002 0.00002 -0.00033 -0.00031 -3.10808 D30 1.05613 0.00000 -0.00006 0.00000 -0.00006 1.05607 D31 3.10777 0.00002 -0.00002 0.00033 0.00031 3.10808 D32 1.06315 -0.00002 0.00013 -0.00033 -0.00020 1.06295 D33 -1.05613 0.00000 0.00006 0.00000 0.00006 -1.05607 D34 1.02231 0.00002 -0.00008 0.00033 0.00026 1.02257 D35 -1.02231 -0.00002 0.00008 -0.00033 -0.00026 -1.02257 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002083 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-2.664567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005664 -0.005664 0.025327 2 6 0 0.864544 0.885532 0.897233 3 1 0 1.493760 1.504295 0.256678 4 1 0 0.206605 1.514659 1.496260 5 1 0 1.481317 0.262061 1.543966 6 6 0 -0.885532 -0.864544 0.897233 7 1 0 -1.514659 -0.206605 1.496260 8 1 0 -1.504295 -1.493760 0.256678 9 1 0 -0.262061 -1.481317 1.543966 10 6 0 -0.849196 0.849196 -0.882236 11 1 0 -0.201052 1.466610 -1.504856 12 1 0 -1.466610 0.201052 -1.504856 13 1 0 -1.482885 1.482885 -0.262332 14 6 0 0.888201 -0.888201 -0.852989 15 1 0 1.488847 -0.231997 -1.488979 16 1 0 0.231997 -1.488847 -1.488979 17 6 0 1.752565 -1.752565 -0.054856 18 7 0 2.430001 -2.430001 0.598493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513976 0.000000 3 H 2.132587 1.090455 0.000000 4 H 2.124948 1.089733 1.787019 0.000000 5 H 2.134360 1.089673 1.788969 1.787783 0.000000 6 C 1.513976 2.474980 3.418001 2.685554 2.699903 7 H 2.124948 2.685554 3.676184 2.434236 3.032787 8 H 2.132587 3.418001 4.239889 3.676184 3.695118 9 H 2.134360 2.699903 3.695118 3.032787 2.465509 10 C 1.511702 2.470776 2.686210 2.686038 3.415037 11 H 2.133492 2.691316 2.444752 3.029058 3.684647 12 H 2.133492 3.416552 3.683102 3.678575 4.241381 13 H 2.124690 2.685488 3.021629 2.438859 3.679622 14 C 1.526166 2.491980 2.705938 3.428889 2.724019 15 H 2.131708 2.707883 2.462123 3.688713 3.072931 16 H 2.131708 3.425171 3.687583 4.234779 3.718230 17 C 2.471792 2.941872 3.281946 3.933282 2.586219 18 N 3.476109 3.678676 4.058580 4.616256 3.006846 6 7 8 9 10 6 C 0.000000 7 H 1.089733 0.000000 8 H 1.090455 1.787019 0.000000 9 H 1.089673 1.787783 1.788969 0.000000 10 C 2.470776 2.686038 2.686210 3.415037 0.000000 11 H 3.416552 3.678575 3.683102 4.241381 1.090389 12 H 2.691316 3.029058 2.444752 3.684647 1.090389 13 H 2.685488 2.438859 3.021629 3.679622 1.089681 14 C 2.491980 3.428889 2.705938 2.724019 2.457226 15 H 3.425171 4.234779 3.687583 3.718230 2.646425 16 H 2.707883 3.688713 2.462123 3.072931 2.646425 17 C 2.941872 3.933282 3.281946 2.586219 3.771324 18 N 3.678676 4.616256 4.058580 3.006846 4.868144 11 12 13 14 15 11 H 0.000000 12 H 1.789770 0.000000 13 H 1.785281 1.785281 0.000000 14 C 2.675172 2.675172 3.404846 0.000000 15 H 2.396096 2.987058 3.643718 1.093556 0.000000 16 H 2.987058 2.396096 3.643718 1.093556 1.777455 17 C 4.035122 4.035122 4.580319 1.459885 2.106747 18 N 5.150738 5.150738 5.600212 2.619368 3.174040 16 17 18 16 H 0.000000 17 C 2.106747 0.000000 18 N 3.174040 1.159613 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.518984 -0.418994 0.000000 2 6 0 1.021586 0.293840 1.237490 3 1 0 0.660163 -0.235063 2.119945 4 1 0 2.111111 0.287520 1.217118 5 1 0 0.650551 1.318388 1.232755 6 6 0 1.021586 0.293840 -1.237490 7 1 0 2.111111 0.287520 -1.217118 8 1 0 0.660163 -0.235063 -2.119945 9 1 0 0.650551 1.318388 -1.232755 10 6 0 1.021586 -1.844700 0.000000 11 1 0 0.658180 -2.350727 0.894885 12 1 0 0.658180 -2.350727 -0.894885 13 1 0 2.111106 -1.825926 0.000000 14 6 0 -1.006693 -0.457602 0.000000 15 1 0 -1.326744 -1.008596 0.888728 16 1 0 -1.326744 -1.008596 -0.888728 17 6 0 -1.581172 0.884501 0.000000 18 7 0 -2.015983 1.959509 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764404 1.7564203 1.7397127 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9040654417 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286641. SCF Done: E(RB3LYP) = -306.393769336 A.U. after 7 cycles Convg = 0.5815D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000030046 0.000030046 0.000047337 2 6 -0.000007529 -0.000014198 -0.000027268 3 1 -0.000002699 0.000002575 0.000002848 4 1 -0.000002898 0.000004518 0.000004070 5 1 -0.000004856 -0.000001868 -0.000001810 6 6 0.000014198 0.000007529 -0.000027268 7 1 -0.000004518 0.000002898 0.000004070 8 1 -0.000002575 0.000002699 0.000002848 9 1 0.000001868 0.000004856 -0.000001810 10 6 0.000023684 -0.000023684 0.000026863 11 1 0.000000141 0.000002684 -0.000007180 12 1 -0.000002684 -0.000000141 -0.000007180 13 1 -0.000008054 0.000008054 -0.000008182 14 6 0.000038759 -0.000038759 -0.000057955 15 1 0.000002287 0.000011258 0.000029751 16 1 -0.000011258 -0.000002287 0.000029751 17 6 -0.000002705 0.000002705 -0.000004190 18 7 -0.000001115 0.000001115 -0.000004694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057955 RMS 0.000017668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035416 RMS 0.000009936 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.25D-07 DEPred=-2.66D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.01D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00323 0.04588 Eigenvalues --- 0.04866 0.04883 0.04915 0.05225 0.05530 Eigenvalues --- 0.05610 0.05800 0.05823 0.05870 0.05881 Eigenvalues --- 0.05902 0.05927 0.12266 0.14263 0.14667 Eigenvalues --- 0.15927 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16049 0.16333 0.16835 Eigenvalues --- 0.22296 0.27322 0.31011 0.31410 0.32017 Eigenvalues --- 0.34388 0.34722 0.34786 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34789 0.34839 Eigenvalues --- 0.34879 0.37525 1.27798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.15601940D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17137 -0.16301 -0.00884 0.00030 0.00019 Iteration 1 RMS(Cart)= 0.00017499 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.13D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86100 -0.00003 -0.00005 -0.00008 -0.00013 2.86087 R2 2.86100 -0.00003 -0.00005 -0.00008 -0.00013 2.86087 R3 2.85670 -0.00002 -0.00005 -0.00007 -0.00012 2.85658 R4 2.88404 0.00004 0.00014 0.00014 0.00027 2.88431 R5 2.06066 0.00000 0.00000 -0.00001 0.00000 2.06066 R6 2.05930 0.00001 0.00001 0.00002 0.00003 2.05932 R7 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R8 2.05930 0.00001 0.00001 0.00002 0.00003 2.05932 R9 2.06066 0.00000 0.00000 -0.00001 0.00000 2.06066 R10 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.06054 0.00001 0.00000 0.00002 0.00002 2.06055 R12 2.06054 0.00001 0.00000 0.00002 0.00002 2.06055 R13 2.05920 0.00001 0.00000 0.00002 0.00002 2.05922 R14 2.06652 -0.00001 -0.00002 -0.00002 -0.00004 2.06648 R15 2.06652 -0.00001 -0.00002 -0.00002 -0.00004 2.06648 R16 2.75878 -0.00001 -0.00005 -0.00001 -0.00006 2.75873 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.91369 0.00000 0.00003 0.00005 0.00008 1.91376 A2 1.91100 0.00000 0.00003 0.00000 0.00002 1.91102 A3 1.92174 0.00000 -0.00004 0.00003 -0.00001 1.92172 A4 1.91100 0.00000 0.00003 0.00000 0.00002 1.91102 A5 1.92174 0.00000 -0.00004 0.00003 -0.00001 1.92172 A6 1.88442 -0.00001 0.00000 -0.00010 -0.00010 1.88432 A7 1.89976 0.00000 0.00001 0.00004 0.00005 1.89981 A8 1.89009 0.00000 -0.00002 0.00004 0.00001 1.89011 A9 1.90298 -0.00001 0.00004 -0.00006 -0.00003 1.90295 A10 1.92164 0.00000 0.00000 -0.00002 -0.00003 1.92162 A11 1.92485 0.00000 0.00002 0.00002 0.00003 1.92488 A12 1.92390 0.00000 -0.00004 -0.00001 -0.00004 1.92385 A13 1.89009 0.00000 -0.00002 0.00004 0.00001 1.89011 A14 1.89976 0.00000 0.00001 0.00004 0.00005 1.89981 A15 1.90298 -0.00001 0.00004 -0.00006 -0.00003 1.90295 A16 1.92164 0.00000 0.00000 -0.00002 -0.00003 1.92162 A17 1.92390 0.00000 -0.00004 -0.00001 -0.00004 1.92385 A18 1.92485 0.00000 0.00002 0.00002 0.00003 1.92488 A19 1.90379 0.00000 0.00003 0.00000 0.00004 1.90383 A20 1.90379 0.00000 0.00003 0.00000 0.00004 1.90383 A21 1.89249 0.00002 0.00004 0.00011 0.00015 1.89264 A22 1.92528 -0.00001 -0.00004 -0.00005 -0.00009 1.92519 A23 1.91902 -0.00001 -0.00004 -0.00003 -0.00006 1.91896 A24 1.91902 -0.00001 -0.00004 -0.00003 -0.00006 1.91896 A25 1.88107 -0.00003 -0.00003 -0.00017 -0.00021 1.88087 A26 1.88107 -0.00003 -0.00003 -0.00017 -0.00021 1.88087 A27 1.94994 0.00003 -0.00008 0.00012 0.00004 1.94998 A28 1.89753 0.00003 0.00012 0.00025 0.00036 1.89789 A29 1.92627 0.00000 0.00002 -0.00001 0.00001 1.92628 A30 1.92627 0.00000 0.00002 -0.00001 0.00001 1.92628 A31 3.12402 0.00001 -0.00004 0.00021 0.00017 3.12419 A32 3.13171 0.00000 -0.00002 0.00011 0.00009 3.13180 D1 -3.13249 0.00000 -0.00021 0.00047 0.00026 -3.13223 D2 -1.04344 0.00000 -0.00022 0.00048 0.00026 -1.04318 D3 1.05018 0.00000 -0.00026 0.00046 0.00020 1.05038 D4 -1.03554 0.00000 -0.00014 0.00049 0.00035 -1.03520 D5 1.05351 0.00000 -0.00016 0.00051 0.00035 1.05386 D6 -3.13606 0.00000 -0.00019 0.00048 0.00029 -3.13577 D7 1.03373 0.00000 -0.00015 0.00038 0.00023 1.03396 D8 3.12278 0.00000 -0.00017 0.00040 0.00023 3.12301 D9 -1.06678 0.00000 -0.00020 0.00037 0.00017 -1.06661 D10 1.04344 0.00000 0.00022 -0.00048 -0.00026 1.04318 D11 3.13249 0.00000 0.00021 -0.00047 -0.00026 3.13223 D12 -1.05018 0.00000 0.00026 -0.00046 -0.00020 -1.05038 D13 -1.05351 0.00000 0.00016 -0.00051 -0.00035 -1.05386 D14 1.03554 0.00000 0.00014 -0.00049 -0.00035 1.03520 D15 3.13606 0.00000 0.00019 -0.00048 -0.00029 3.13577 D16 -3.12278 0.00000 0.00017 -0.00040 -0.00023 -3.12301 D17 -1.03373 0.00000 0.00015 -0.00038 -0.00023 -1.03396 D18 1.06678 0.00000 0.00020 -0.00037 -0.00017 1.06661 D19 1.04032 0.00000 -0.00003 0.00000 -0.00003 1.04029 D20 -3.13891 0.00000 -0.00004 -0.00006 -0.00009 -3.13900 D21 -1.04929 0.00000 -0.00003 -0.00003 -0.00006 -1.04936 D22 3.13891 0.00000 0.00004 0.00006 0.00009 3.13900 D23 -1.04032 0.00000 0.00003 0.00000 0.00003 -1.04029 D24 1.04929 0.00000 0.00003 0.00003 0.00006 1.04936 D25 -1.05198 0.00000 0.00000 0.00003 0.00003 -1.05194 D26 1.05198 0.00000 0.00000 -0.00003 -0.00003 1.05194 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06295 0.00001 0.00004 0.00010 0.00014 -1.06281 D29 -3.10808 0.00000 -0.00006 -0.00001 -0.00007 -3.10815 D30 1.05607 0.00000 -0.00001 0.00005 0.00004 1.05611 D31 3.10808 0.00000 0.00006 0.00001 0.00007 3.10815 D32 1.06295 -0.00001 -0.00004 -0.00010 -0.00014 1.06281 D33 -1.05607 0.00000 0.00001 -0.00005 -0.00004 -1.05611 D34 1.02257 0.00000 0.00005 0.00005 0.00011 1.02267 D35 -1.02257 0.00000 -0.00005 -0.00005 -0.00011 -1.02267 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-3.185900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,6) 1.514 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5117 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5262 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6462 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4922 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1073 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4922 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.1073 -DE/DX = 0.0 ! ! A6 A(10,1,14) 107.9695 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8484 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.2944 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.0326 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1021 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2857 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2311 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.2944 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8484 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.0326 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.1021 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2311 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.2857 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.079 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.079 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.4319 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3104 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.9517 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.9517 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.7776 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7776 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.7235 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7202 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3672 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3672 -DE/DX = 0.0 ! ! A31 L(14,17,18,5,-1) 178.9929 -DE/DX = 0.0 ! ! A32 L(14,17,18,5,-2) 179.4336 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.4785 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.7848 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.1708 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.3323 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.3614 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -179.6831 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.2286 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 178.9223 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.1222 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.7848 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.4785 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.1708 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.3614 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.3323 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.6831 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -178.9223 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.2286 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 61.1222 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.606 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -179.8463 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.1201 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.8463 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.606 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.1201 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.2739 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.2739 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.9026 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -178.0801 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 60.5086 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 178.0801 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.9026 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.5086 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 58.5888 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -58.5888 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005664 -0.005664 0.025327 2 6 0 0.864544 0.885532 0.897233 3 1 0 1.493760 1.504295 0.256678 4 1 0 0.206605 1.514659 1.496260 5 1 0 1.481317 0.262061 1.543966 6 6 0 -0.885532 -0.864544 0.897233 7 1 0 -1.514659 -0.206605 1.496260 8 1 0 -1.504295 -1.493760 0.256678 9 1 0 -0.262061 -1.481317 1.543966 10 6 0 -0.849196 0.849196 -0.882236 11 1 0 -0.201052 1.466610 -1.504856 12 1 0 -1.466610 0.201052 -1.504856 13 1 0 -1.482885 1.482885 -0.262332 14 6 0 0.888201 -0.888201 -0.852989 15 1 0 1.488847 -0.231997 -1.488979 16 1 0 0.231997 -1.488847 -1.488979 17 6 0 1.752565 -1.752565 -0.054856 18 7 0 2.430001 -2.430001 0.598493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513976 0.000000 3 H 2.132587 1.090455 0.000000 4 H 2.124948 1.089733 1.787019 0.000000 5 H 2.134360 1.089673 1.788969 1.787783 0.000000 6 C 1.513976 2.474980 3.418001 2.685554 2.699903 7 H 2.124948 2.685554 3.676184 2.434236 3.032787 8 H 2.132587 3.418001 4.239889 3.676184 3.695118 9 H 2.134360 2.699903 3.695118 3.032787 2.465509 10 C 1.511702 2.470776 2.686210 2.686038 3.415037 11 H 2.133492 2.691316 2.444752 3.029058 3.684647 12 H 2.133492 3.416552 3.683102 3.678575 4.241381 13 H 2.124690 2.685488 3.021629 2.438859 3.679622 14 C 1.526166 2.491980 2.705938 3.428889 2.724019 15 H 2.131708 2.707883 2.462123 3.688713 3.072931 16 H 2.131708 3.425171 3.687583 4.234779 3.718230 17 C 2.471792 2.941872 3.281946 3.933282 2.586219 18 N 3.476109 3.678676 4.058580 4.616256 3.006846 6 7 8 9 10 6 C 0.000000 7 H 1.089733 0.000000 8 H 1.090455 1.787019 0.000000 9 H 1.089673 1.787783 1.788969 0.000000 10 C 2.470776 2.686038 2.686210 3.415037 0.000000 11 H 3.416552 3.678575 3.683102 4.241381 1.090389 12 H 2.691316 3.029058 2.444752 3.684647 1.090389 13 H 2.685488 2.438859 3.021629 3.679622 1.089681 14 C 2.491980 3.428889 2.705938 2.724019 2.457226 15 H 3.425171 4.234779 3.687583 3.718230 2.646425 16 H 2.707883 3.688713 2.462123 3.072931 2.646425 17 C 2.941872 3.933282 3.281946 2.586219 3.771324 18 N 3.678676 4.616256 4.058580 3.006846 4.868144 11 12 13 14 15 11 H 0.000000 12 H 1.789770 0.000000 13 H 1.785281 1.785281 0.000000 14 C 2.675172 2.675172 3.404846 0.000000 15 H 2.396096 2.987058 3.643718 1.093556 0.000000 16 H 2.987058 2.396096 3.643718 1.093556 1.777455 17 C 4.035122 4.035122 4.580319 1.459885 2.106747 18 N 5.150738 5.150738 5.600212 2.619368 3.174040 16 17 18 16 H 0.000000 17 C 2.106747 0.000000 18 N 3.174040 1.159613 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.518984 -0.418994 0.000000 2 6 0 1.021586 0.293840 1.237490 3 1 0 0.660163 -0.235063 2.119945 4 1 0 2.111111 0.287520 1.217118 5 1 0 0.650551 1.318388 1.232755 6 6 0 1.021586 0.293840 -1.237490 7 1 0 2.111111 0.287520 -1.217118 8 1 0 0.660163 -0.235063 -2.119945 9 1 0 0.650551 1.318388 -1.232755 10 6 0 1.021586 -1.844700 0.000000 11 1 0 0.658180 -2.350727 0.894885 12 1 0 0.658180 -2.350727 -0.894885 13 1 0 2.111106 -1.825926 0.000000 14 6 0 -1.006693 -0.457602 0.000000 15 1 0 -1.326744 -1.008596 0.888728 16 1 0 -1.326744 -1.008596 -0.888728 17 6 0 -1.581172 0.884501 0.000000 18 7 0 -2.015983 1.959509 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764404 1.7564203 1.7397127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") 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 1-A'. Alpha occ. eigenvalues -- -14.66835 -14.51513 -10.47138 -10.42988 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40305 -1.21469 -1.07873 -0.97240 Alpha occ. eigenvalues -- -0.94003 -0.93738 -0.83535 -0.74403 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66916 -0.65220 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60041 -0.59332 -0.59177 -0.59113 -0.52552 Alpha occ. eigenvalues -- -0.50890 -0.50045 Alpha virt. eigenvalues -- -0.18179 -0.14117 -0.12379 -0.08301 -0.07811 Alpha virt. eigenvalues -- -0.07114 -0.06115 -0.04148 -0.03697 -0.03558 Alpha virt. eigenvalues -- -0.02095 -0.02032 -0.01663 0.00400 0.01308 Alpha virt. eigenvalues -- 0.02383 0.03357 0.03896 0.17181 0.27896 Alpha virt. eigenvalues -- 0.27951 0.28844 0.29391 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39358 0.41886 0.44264 0.47142 0.49056 Alpha virt. eigenvalues -- 0.52003 0.52639 0.54748 0.57868 0.58814 Alpha virt. eigenvalues -- 0.60943 0.61925 0.63642 0.64204 0.66901 Alpha virt. eigenvalues -- 0.68199 0.68242 0.69542 0.71481 0.72651 Alpha virt. eigenvalues -- 0.73285 0.74509 0.77623 0.77819 0.80143 Alpha virt. eigenvalues -- 0.81858 0.82393 0.99773 1.02751 1.09802 Alpha virt. eigenvalues -- 1.24645 1.25297 1.26086 1.26314 1.29059 Alpha virt. eigenvalues -- 1.30667 1.34492 1.37103 1.45172 1.52353 Alpha virt. eigenvalues -- 1.55045 1.60008 1.60933 1.61376 1.63353 Alpha virt. eigenvalues -- 1.65759 1.66696 1.68698 1.68947 1.76403 Alpha virt. eigenvalues -- 1.77184 1.81552 1.82009 1.82652 1.83829 Alpha virt. eigenvalues -- 1.86019 1.86814 1.89076 1.89094 1.90511 Alpha virt. eigenvalues -- 1.90891 1.92042 1.94658 1.97163 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11247 2.16829 2.20412 2.21344 Alpha virt. eigenvalues -- 2.31453 2.38767 2.40791 2.43278 2.43655 Alpha virt. eigenvalues -- 2.45535 2.46557 2.47903 2.49428 2.53353 Alpha virt. eigenvalues -- 2.61618 2.65556 2.67045 2.67448 2.71134 Alpha virt. eigenvalues -- 2.71248 2.73178 2.76836 2.80020 2.94404 Alpha virt. eigenvalues -- 2.99811 3.03125 3.03348 3.15004 3.19420 Alpha virt. eigenvalues -- 3.20221 3.21975 3.22339 3.23271 3.29892 Alpha virt. eigenvalues -- 3.31101 3.90480 3.97318 4.09733 4.30691 Alpha virt. eigenvalues -- 4.32283 4.33549 4.54449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853113 0.229819 -0.029750 -0.028138 -0.027968 0.229819 2 C 0.229819 4.953206 0.388592 0.389947 0.387887 -0.044237 3 H -0.029750 0.388592 0.497736 -0.022772 -0.021637 0.003662 4 H -0.028138 0.389947 -0.022772 0.490777 -0.020540 -0.003273 5 H -0.027968 0.387887 -0.021637 -0.020540 0.469189 -0.002689 6 C 0.229819 -0.044237 0.003662 -0.003273 -0.002689 4.953206 7 H -0.028138 -0.003273 0.000030 0.003261 -0.000363 0.389947 8 H -0.029750 0.003662 -0.000188 0.000030 0.000030 0.388592 9 H -0.027968 -0.002689 0.000030 -0.000363 0.002670 0.387887 10 C 0.234968 -0.043495 -0.002720 -0.002949 0.003514 -0.043495 11 H -0.028720 -0.002926 0.003100 -0.000406 0.000025 0.003736 12 H -0.028720 0.003736 0.000011 0.000033 -0.000174 -0.002926 13 H -0.028067 -0.003018 -0.000378 0.002973 -0.000007 -0.003018 14 C 0.221227 -0.042333 -0.001300 0.003876 -0.006119 -0.042333 15 H -0.031035 -0.002925 0.003123 -0.000046 -0.000255 0.003580 16 H -0.031035 0.003580 0.000016 -0.000144 0.000102 -0.002925 17 C -0.037536 -0.005716 -0.001211 0.000177 0.009662 -0.005716 18 N -0.001095 -0.001578 -0.000020 0.000025 0.002219 -0.001578 7 8 9 10 11 12 1 N -0.028138 -0.029750 -0.027968 0.234968 -0.028720 -0.028720 2 C -0.003273 0.003662 -0.002689 -0.043495 -0.002926 0.003736 3 H 0.000030 -0.000188 0.000030 -0.002720 0.003100 0.000011 4 H 0.003261 0.000030 -0.000363 -0.002949 -0.000406 0.000033 5 H -0.000363 0.000030 0.002670 0.003514 0.000025 -0.000174 6 C 0.389947 0.388592 0.387887 -0.043495 0.003736 -0.002926 7 H 0.490777 -0.022772 -0.020540 -0.002949 0.000033 -0.000406 8 H -0.022772 0.497736 -0.021637 -0.002720 0.000011 0.003100 9 H -0.020540 -0.021637 0.469189 0.003514 -0.000174 0.000025 10 C -0.002949 -0.002720 0.003514 4.926397 0.389351 0.389351 11 H 0.000033 0.000011 -0.000174 0.389351 0.495900 -0.023106 12 H -0.000406 0.003100 0.000025 0.389351 -0.023106 0.495900 13 H 0.002973 -0.000378 -0.000007 0.391932 -0.022235 -0.022235 14 C 0.003876 -0.001300 -0.006119 -0.045862 -0.003093 -0.003093 15 H -0.000144 0.000016 0.000102 -0.002249 0.003453 -0.000471 16 H -0.000046 0.003123 -0.000255 -0.002249 -0.000471 0.003453 17 C 0.000177 -0.001211 0.009662 0.004188 0.000126 0.000126 18 N 0.000025 -0.000020 0.002219 -0.000043 0.000001 0.000001 13 14 15 16 17 18 1 N -0.028067 0.221227 -0.031035 -0.031035 -0.037536 -0.001095 2 C -0.003018 -0.042333 -0.002925 0.003580 -0.005716 -0.001578 3 H -0.000378 -0.001300 0.003123 0.000016 -0.001211 -0.000020 4 H 0.002973 0.003876 -0.000046 -0.000144 0.000177 0.000025 5 H -0.000007 -0.006119 -0.000255 0.000102 0.009662 0.002219 6 C -0.003018 -0.042333 0.003580 -0.002925 -0.005716 -0.001578 7 H 0.002973 0.003876 -0.000144 -0.000046 0.000177 0.000025 8 H -0.000378 -0.001300 0.000016 0.003123 -0.001211 -0.000020 9 H -0.000007 -0.006119 0.000102 -0.000255 0.009662 0.002219 10 C 0.391932 -0.045862 -0.002249 -0.002249 0.004188 -0.000043 11 H -0.022235 -0.003093 0.003453 -0.000471 0.000126 0.000001 12 H -0.022235 -0.003093 -0.000471 0.003453 0.000126 0.000001 13 H 0.488296 0.003616 -0.000017 -0.000017 -0.000216 0.000000 14 C 0.003616 5.056475 0.386253 0.386253 0.258767 -0.080183 15 H -0.000017 0.386253 0.471674 -0.020940 -0.029258 -0.000375 16 H -0.000017 0.386253 -0.020940 0.471674 -0.029258 -0.000375 17 C -0.000216 0.258767 -0.029258 -0.029258 4.680689 0.792445 18 N 0.000000 -0.080183 -0.000375 -0.000375 0.792445 6.682781 Mulliken atomic charges: 1 1 N -0.411026 2 C -0.208240 3 H 0.183678 4 H 0.187533 5 H 0.204452 6 C -0.208240 7 H 0.187533 8 H 0.183678 9 H 0.204452 10 C -0.194487 11 H 0.185394 12 H 0.185394 13 H 0.189804 14 C -0.088608 15 H 0.219515 16 H 0.219515 17 C 0.354104 18 N -0.394451 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411026 2 C 0.367423 6 C 0.367423 10 C 0.366105 14 C 0.350421 17 C 0.354104 18 N -0.394451 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.2067 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6598 Y= -4.4543 Z= 0.0000 Tot= 5.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0222 YY= -38.5502 ZZ= -34.6164 XY= 3.8642 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3741 YY= -2.1539 ZZ= 1.7798 XY= 3.8642 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8667 YYY= -24.6288 ZZZ= 0.0000 XYY= 15.9709 XXY= -14.3859 XXZ= 0.0000 XZZ= 5.0178 YZZ= -2.9705 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0397 YYYY= -380.1457 ZZZZ= -178.0790 XXXY= 120.5767 XXXZ= 0.0000 YYYX= 119.2988 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1978 XXZZ= -101.4353 YYZZ= -89.2418 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9242 N-N= 3.159040654417D+02 E-N=-1.330067109503D+03 KE= 3.033941174522D+02 Symmetry A' KE= 2.542687208296D+02 Symmetry A" KE= 4.912539662256D+01 1\1\GINC-CX1-15-37-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)3(CH2CN) ]+ Optimisation\\1,1\N,0.0056642966,-0.0056642966,0.0253270251\C,0.864 5435403,0.885531648,0.8972330696\H,1.4937596011,1.5042949897,0.2566781 707\H,0.2066050943,1.5146593446,1.4962601161\H,1.4813169009,0.26206144 84,1.5439659138\C,-0.885531648,-0.8645435403,0.8972330696\H,-1.5146593 446,-0.2066050943,1.4962601161\H,-1.5042949897,-1.4937596011,0.2566781 707\H,-0.2620614484,-1.4813169009,1.5439659138\C,-0.8491964391,0.84919 64391,-0.8822359972\H,-0.2010521899,1.4666104318,-1.5048564809\H,-1.46 66104318,0.2010521899,-1.5048564809\H,-1.4828852959,1.4828852959,-0.26 23315906\C,0.8882013467,-0.8882013467,-0.8529886143\H,1.4888473789,-0. 231996581,-1.4889790009\H,0.231996581,-1.4888473789,-1.4889790009\C,1. 7525651193,-1.7525651193,-0.0548559623\N,2.4300009431,-2.4300009431,0. 5984926183\\Version=EM64L-G09RevC.01\State=1-A'\HF=-306.3937693\RMSD=5 .815e-09\RMSF=1.767e-05\Dipole=-1.5344814,1.5344814,-0.6595903\Quadrup ole=-0.8142863,-0.8142863,1.6285725,2.1375555,-1.3950071,1.3950071\PG= CS [SG(C3H1N2),X(C2H10)]\\@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 6 minutes 15.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:38:44 2013.