Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89437/Gau-1997.inp" -scrdir="/home/scan-user-1/run/89437/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1998. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647362.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- [n(ch3)3ch2cn]+ optimisation ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.62295 0.57377 0. C 1.11296 1.26673 -1.20025 H 0.75471 2.27497 -1.20123 H 0.75788 0.7612 -2.0739 C 1.11293 -0.81216 0. H 2.18293 -0.81218 -0.0004 H 0.75659 -1.31645 0.87385 H 0.75594 -1.31668 -0.87345 C 1.11296 1.26673 1.20025 H 0.75654 2.27562 1.20011 H 0.75605 0.76249 2.0739 H 2.18296 1.26647 1.20039 C -0.84705 0.57379 0. H -1.20372 0.06959 -0.87377 H -1.20372 0.06919 0.87354 H -1.2037 1.5826 0.00023 C 2.65296 1.26915 -1.19884 N 3.79955 1.27095 -1.1978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,5) 1.47 estimate D2E/DX2 ! ! R3 R(1,9) 1.47 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,17) 1.54 estimate D2E/DX2 ! ! R8 R(5,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! R10 R(5,8) 1.07 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.07 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4713 estimate D2E/DX2 ! ! A12 A(4,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A14 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A15 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A16 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A17 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A31 L(2,17,18,6,-1) 180.0 estimate D2E/DX2 ! ! A32 L(2,17,18,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.8889 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(5,1,2,17) -60.1111 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -60.1111 estimate D2E/DX2 ! ! D5 D(9,1,2,4) 179.8889 estimate D2E/DX2 ! ! D6 D(9,1,2,17) 59.8889 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(13,1,2,4) -60.1111 estimate D2E/DX2 ! ! D9 D(13,1,2,17) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 59.9774 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 179.9774 estimate D2E/DX2 ! ! D12 D(2,1,5,8) -60.0226 estimate D2E/DX2 ! ! D13 D(9,1,5,6) -60.0227 estimate D2E/DX2 ! ! D14 D(9,1,5,7) 59.9774 estimate D2E/DX2 ! ! D15 D(9,1,5,8) 179.9774 estimate D2E/DX2 ! ! D16 D(13,1,5,6) 179.9774 estimate D2E/DX2 ! ! D17 D(13,1,5,7) -60.0226 estimate D2E/DX2 ! ! D18 D(13,1,5,8) 59.9774 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 59.9838 estimate D2E/DX2 ! ! D20 D(2,1,9,11) 179.9838 estimate D2E/DX2 ! ! D21 D(2,1,9,12) -60.0162 estimate D2E/DX2 ! ! D22 D(5,1,9,10) 179.9838 estimate D2E/DX2 ! ! D23 D(5,1,9,11) -60.0162 estimate D2E/DX2 ! ! D24 D(5,1,9,12) 59.9838 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.0162 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 59.9838 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 179.9838 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 59.9871 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 179.9871 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -60.0129 estimate D2E/DX2 ! ! D31 D(5,1,13,14) -60.0129 estimate D2E/DX2 ! ! D32 D(5,1,13,15) 59.9871 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 179.9871 estimate D2E/DX2 ! ! D34 D(9,1,13,14) 179.9871 estimate D2E/DX2 ! ! D35 D(9,1,13,15) -60.0129 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 59.9871 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 0.622951 0.573770 0.000000 2 6 0 1.112959 1.266729 -1.200250 3 1 0 0.754708 2.274972 -1.201229 4 1 0 0.757885 0.761202 -2.073900 5 6 0 1.112934 -0.812165 0.000000 6 1 0 2.182934 -0.812177 -0.000399 7 1 0 0.756586 -1.316448 0.873851 8 1 0 0.755936 -1.316678 -0.873452 9 6 0 1.112959 1.266729 1.200250 10 1 0 0.756538 2.275621 1.200108 11 1 0 0.756054 0.762494 2.073901 12 1 0 2.182959 1.266469 1.200393 13 6 0 -0.847049 0.573789 0.000000 14 1 0 -1.203722 0.069587 -0.873765 15 1 0 -1.203722 0.069194 0.873538 16 1 0 -1.203704 1.582599 0.000227 17 6 0 2.652957 1.269148 -1.198843 18 7 0 3.799555 1.270950 -1.197795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 C 1.470000 2.400500 3.331920 2.627281 0.000000 6 H 2.086720 2.627992 3.607259 2.967439 1.070000 7 H 2.086720 3.331921 4.147802 3.606365 1.070000 8 H 2.086720 2.628356 3.606577 2.399722 1.070000 9 C 1.470000 2.400500 2.629068 3.331921 2.400500 10 H 2.086720 2.628044 2.401337 3.607298 3.331921 11 H 2.086720 3.331922 3.607502 4.147802 2.628304 12 H 2.086720 2.628305 2.970651 3.606540 2.628044 13 C 1.470000 2.400500 2.627281 2.629068 2.400500 14 H 2.086720 2.628070 2.967559 2.401365 2.628278 15 H 2.086720 3.331921 3.606323 3.607515 2.628071 16 H 2.086720 2.628278 2.399637 2.970610 3.331922 17 C 2.457987 1.540000 2.148263 2.148263 2.853201 18 N 3.465773 2.686600 3.206113 3.206113 3.604443 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.628356 2.627992 3.331921 0.000000 10 H 3.606982 3.606855 4.147802 1.070000 0.000000 11 H 2.969562 2.400442 3.606917 1.070000 1.747303 12 H 2.400556 2.968607 3.606921 1.070000 1.747303 13 C 3.331921 2.628356 2.627993 2.400500 2.628304 14 H 3.606898 2.969522 2.400414 3.331921 3.606959 15 H 3.606940 2.400585 2.968648 2.628277 2.969442 16 H 4.147803 3.606997 3.606842 2.628071 2.400529 17 C 2.447265 3.818061 3.223518 2.850832 3.219372 18 N 2.895970 4.499555 4.008071 3.601171 4.002406 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.628044 3.331921 0.000000 14 H 3.606879 4.147803 1.070000 0.000000 15 H 2.400470 3.606925 1.070000 1.747303 0.000000 16 H 2.968728 3.606913 1.070000 1.747303 1.747303 17 C 3.816516 2.444839 3.764411 4.051986 4.539672 18 N 4.497268 2.892180 4.848884 5.155681 5.546838 16 17 18 16 H 0.000000 17 C 4.050907 0.000000 18 N 5.154122 1.146600 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.669497 -0.008879 0.000000 2 6 0 -0.380041 1.020378 -0.000011 3 1 0 -0.281520 1.630227 -0.873669 4 1 0 -0.281521 1.630245 0.873634 5 6 0 0.535777 -0.845046 1.201600 6 1 0 -0.425363 -1.315264 1.203760 7 1 0 1.299485 -1.594480 1.201410 8 1 0 0.635876 -0.234034 2.074265 9 6 0 0.532519 -0.848396 -1.198895 10 1 0 0.629571 -0.239712 -2.073529 11 1 0 1.296641 -1.597407 -1.199029 12 1 0 -0.428361 -1.319146 -1.196791 13 6 0 1.989734 0.637547 -0.002694 14 1 0 2.089353 1.248800 0.869857 15 1 0 2.753684 -0.111640 -0.002459 16 1 0 2.087155 1.246009 -0.877442 17 6 0 -1.763148 0.343166 -0.000004 18 7 0 -2.792934 -0.161048 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7800027 1.7964622 1.7871162 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 321.7260940320 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.19D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.381915399 A.U. after 14 cycles NFock= 14 Conv=0.93D-09 -V/T= 2.0079 ********************************************************************** 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 -- -14.67139 -14.51192 -10.47406 -10.42512 -10.41830 Alpha occ. eigenvalues -- -10.41827 -10.40382 -1.24839 -1.08227 -0.97967 Alpha occ. eigenvalues -- -0.95788 -0.95542 -0.84068 -0.74998 -0.74120 Alpha occ. eigenvalues -- -0.73365 -0.67395 -0.66125 -0.62565 -0.61433 Alpha occ. eigenvalues -- -0.60820 -0.59893 -0.59874 -0.59556 -0.52386 Alpha occ. eigenvalues -- -0.51245 -0.50614 Alpha virt. eigenvalues -- -0.16905 -0.13377 -0.11829 -0.07690 -0.07282 Alpha virt. eigenvalues -- -0.06908 -0.05221 -0.03682 -0.03085 -0.02863 Alpha virt. eigenvalues -- -0.02755 -0.01978 -0.01334 0.01386 0.01801 Alpha virt. eigenvalues -- 0.03148 0.03156 0.04079 0.18094 0.27884 Alpha virt. eigenvalues -- 0.28054 0.29259 0.29689 0.34547 0.37975 Alpha virt. eigenvalues -- 0.38516 0.41635 0.44441 0.48754 0.50018 Alpha virt. eigenvalues -- 0.52468 0.52959 0.55481 0.58189 0.59101 Alpha virt. eigenvalues -- 0.60951 0.61978 0.63801 0.65185 0.67850 Alpha virt. eigenvalues -- 0.68442 0.68669 0.70167 0.71831 0.72760 Alpha virt. eigenvalues -- 0.73536 0.75677 0.78629 0.79248 0.80029 Alpha virt. eigenvalues -- 0.82015 0.82155 0.98992 1.02238 1.11743 Alpha virt. eigenvalues -- 1.26612 1.27050 1.27696 1.27914 1.30165 Alpha virt. eigenvalues -- 1.32780 1.35439 1.39081 1.45934 1.51414 Alpha virt. eigenvalues -- 1.57766 1.62936 1.63125 1.63820 1.64176 Alpha virt. eigenvalues -- 1.67621 1.69279 1.70120 1.71756 1.76201 Alpha virt. eigenvalues -- 1.78677 1.82422 1.83569 1.83868 1.84985 Alpha virt. eigenvalues -- 1.89517 1.89524 1.91276 1.91956 1.92236 Alpha virt. eigenvalues -- 1.94053 1.96009 1.97328 1.97571 2.08672 Alpha virt. eigenvalues -- 2.10092 2.11408 2.18271 2.22739 2.23540 Alpha virt. eigenvalues -- 2.32645 2.41784 2.44198 2.45783 2.46775 Alpha virt. eigenvalues -- 2.48002 2.50639 2.51209 2.53242 2.54498 Alpha virt. eigenvalues -- 2.62015 2.69209 2.69749 2.70860 2.76086 Alpha virt. eigenvalues -- 2.76152 2.80328 2.80340 2.84861 2.97258 Alpha virt. eigenvalues -- 3.03501 3.07891 3.08184 3.17868 3.22860 Alpha virt. eigenvalues -- 3.23384 3.25804 3.26108 3.27728 3.35541 Alpha virt. eigenvalues -- 3.37806 3.92849 4.01407 4.07095 4.33411 Alpha virt. eigenvalues -- 4.34306 4.34925 4.53914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.785083 0.234118 -0.031760 -0.031755 0.243717 -0.029147 2 C 0.234118 5.033974 0.391204 0.391171 -0.051070 -0.007955 3 H -0.031760 0.391204 0.464529 -0.020998 0.004388 0.000157 4 H -0.031755 0.391171 -0.020998 0.464515 -0.003584 -0.000376 5 C 0.243717 -0.051070 0.004388 -0.003584 4.963225 0.391320 6 H -0.029147 -0.007955 0.000157 -0.000376 0.391320 0.464367 7 H -0.028938 0.004815 -0.000195 -0.000036 0.393500 -0.020244 8 H -0.031352 -0.001684 0.000036 0.003402 0.392297 -0.021913 9 C 0.243717 -0.051097 -0.003586 0.004388 -0.050599 -0.003623 10 H -0.031370 -0.001643 0.003390 0.000036 0.004490 0.000063 11 H -0.028941 0.004817 -0.000037 -0.000195 -0.003998 -0.000436 12 H -0.029142 -0.007996 -0.000368 0.000157 -0.003607 0.002711 13 C 0.249238 -0.050893 -0.002594 -0.002602 -0.049594 0.004177 14 H -0.030039 -0.003369 -0.000521 0.003492 -0.003652 0.000047 15 H -0.028171 0.004240 -0.000030 -0.000032 -0.003749 0.000015 16 H -0.030034 -0.003395 0.003504 -0.000515 0.004584 -0.000226 17 C -0.036877 0.262685 -0.027006 -0.026968 -0.009372 0.012618 18 N -0.000485 -0.065976 -0.000187 -0.000183 -0.002488 0.002823 7 8 9 10 11 12 1 N -0.028938 -0.031352 0.243717 -0.031370 -0.028941 -0.029142 2 C 0.004815 -0.001684 -0.051097 -0.001643 0.004817 -0.007996 3 H -0.000195 0.000036 -0.003586 0.003390 -0.000037 -0.000368 4 H -0.000036 0.003402 0.004388 0.000036 -0.000195 0.000157 5 C 0.393500 0.392297 -0.050599 0.004490 -0.003998 -0.003607 6 H -0.020244 -0.021913 -0.003623 0.000063 -0.000436 0.002711 7 H 0.487921 -0.022943 -0.003991 0.000056 0.003457 -0.000437 8 H -0.022943 0.495889 0.004490 -0.000249 0.000056 0.000063 9 C -0.003991 0.004490 4.963396 0.392310 0.393468 0.391293 10 H 0.000056 -0.000249 0.392310 0.495856 -0.022944 -0.021907 11 H 0.003457 0.000056 0.393468 -0.022944 0.487988 -0.020237 12 H -0.000437 0.000063 0.391293 -0.021907 -0.020237 0.464282 13 C -0.003515 -0.003360 -0.049607 -0.003360 -0.003512 0.004175 14 H -0.000522 0.003399 0.004585 0.000023 0.000057 -0.000226 15 H 0.003134 -0.000486 -0.003759 -0.000485 0.003134 0.000015 16 H 0.000057 0.000023 -0.003648 0.003398 -0.000524 0.000048 17 C 0.000232 -0.001410 -0.009405 -0.001432 0.000237 0.012666 18 N 0.000039 -0.000012 -0.002520 -0.000013 0.000039 0.002849 13 14 15 16 17 18 1 N 0.249238 -0.030039 -0.028171 -0.030034 -0.036877 -0.000485 2 C -0.050893 -0.003369 0.004240 -0.003395 0.262685 -0.065976 3 H -0.002594 -0.000521 -0.000030 0.003504 -0.027006 -0.000187 4 H -0.002602 0.003492 -0.000032 -0.000515 -0.026968 -0.000183 5 C -0.049594 -0.003652 -0.003749 0.004584 -0.009372 -0.002488 6 H 0.004177 0.000047 0.000015 -0.000226 0.012618 0.002823 7 H -0.003515 -0.000522 0.003134 0.000057 0.000232 0.000039 8 H -0.003360 0.003399 -0.000486 0.000023 -0.001410 -0.000012 9 C -0.049607 0.004585 -0.003759 -0.003648 -0.009405 -0.002520 10 H -0.003360 0.000023 -0.000485 0.003398 -0.001432 -0.000013 11 H -0.003512 0.000057 0.003134 -0.000524 0.000237 0.000039 12 H 0.004175 -0.000226 0.000015 0.000048 0.012666 0.002849 13 C 4.923965 0.393164 0.396393 0.393178 0.004469 -0.000065 14 H 0.393164 0.494216 -0.022376 -0.023748 0.000108 0.000002 15 H 0.396393 -0.022376 0.482270 -0.022369 -0.000228 0.000000 16 H 0.393178 -0.023748 -0.022369 0.494189 0.000105 0.000002 17 C 0.004469 0.000108 -0.000228 0.000105 4.691541 0.793114 18 N -0.000065 0.000002 0.000000 0.000002 0.793114 6.664273 Mulliken charges: 1 1 N -0.387862 2 C -0.081945 3 H 0.220075 4 H 0.220082 5 C -0.215807 6 H 0.205621 7 H 0.187609 8 H 0.183754 9 C -0.215812 10 H 0.183781 11 H 0.187569 12 H 0.205662 13 C -0.199656 14 H 0.185361 15 H 0.192484 16 H 0.185371 17 C 0.334925 18 N -0.391211 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.387862 2 C 0.358212 5 C 0.361177 9 C 0.361201 13 C 0.363560 17 C 0.334925 18 N -0.391211 Electronic spatial extent (au): = 779.5029 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7468 Y= 0.9976 Z= 0.0000 Tot= 5.8328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0198 YY= -33.9068 ZZ= -34.8198 XY= -1.6611 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4377 YY= 2.6754 ZZ= 1.7623 XY= -1.6611 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.3490 YYY= 1.2950 ZZZ= 0.0102 XYY= 5.3770 XXY= 4.7787 XXZ= -0.0059 XZZ= 5.5132 YZZ= -0.9727 YYZ= -0.0048 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.2052 YYYY= -176.7864 ZZZZ= -170.1205 XXXY= -8.3305 XXXZ= -0.0296 YYYX= -3.6808 YYYZ= 0.0194 ZZZX= 0.0192 ZZZY= -0.0146 XXYY= -124.3057 XXZZ= -131.4330 YYZZ= -53.0714 XXYZ= -0.0130 YYXZ= 0.0037 ZZXY= 0.3494 N-N= 3.217260940320D+02 E-N=-1.341839180119D+03 KE= 3.039702382497D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000343410 -0.002635920 0.004571211 2 6 0.055425740 0.004387204 -0.007400302 3 1 -0.004460671 0.015053455 -0.000192878 4 1 -0.004428621 -0.007377838 -0.013131832 5 6 0.004284160 -0.013647820 0.000832664 6 1 0.013989630 -0.000448125 0.000339686 7 1 -0.005413273 -0.006086888 0.011875581 8 1 -0.005252806 -0.007009380 -0.012164995 9 6 0.004266870 0.006099535 0.012265736 10 1 -0.005242822 0.014046111 -0.000017688 11 1 -0.005428907 -0.007236195 0.011206958 12 1 0.013971439 -0.000074797 0.000571906 13 6 -0.011280174 0.001775323 -0.003084054 14 1 -0.005137255 -0.007359874 -0.012079161 15 1 -0.003879279 -0.006790582 0.011751162 16 1 -0.005136069 0.014137702 0.000343312 17 6 -0.068621375 0.003329518 -0.006076397 18 7 0.032000004 -0.000161430 0.000389090 ------------------------------------------------------------------- Cartesian Forces: Max 0.068621375 RMS 0.014849320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036623470 RMS 0.009899945 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 --- 0.00766 0.00766 0.00766 0.00766 0.05044 Eigenvalues --- 0.05044 0.05172 0.05172 0.05172 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06318 0.14614 0.14614 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 --- 0.22465 0.28519 0.35740 0.35740 0.35740 Eigenvalues --- 0.35740 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-2.15019541D-02 EMin= 7.65814487D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06488471 RMS(Int)= 0.00084412 Iteration 2 RMS(Cart)= 0.00130859 RMS(Int)= 0.00009355 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00009355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.03205 0.00000 0.08459 0.08459 2.86249 R2 2.77790 0.02817 0.00000 0.07435 0.07435 2.85225 R3 2.77790 0.02819 0.00000 0.07440 0.07440 2.85230 R4 2.77790 0.02543 0.00000 0.06712 0.06712 2.84502 R5 2.02201 0.01568 0.00000 0.03981 0.03981 2.06182 R6 2.02201 0.01568 0.00000 0.03981 0.03981 2.06182 R7 2.91018 -0.03662 0.00000 -0.11941 -0.11941 2.79076 R8 2.02201 0.01399 0.00000 0.03553 0.03553 2.05753 R9 2.02201 0.01437 0.00000 0.03649 0.03649 2.05850 R10 2.02201 0.01499 0.00000 0.03806 0.03806 2.06007 R11 2.02201 0.01499 0.00000 0.03807 0.03807 2.06007 R12 2.02201 0.01437 0.00000 0.03649 0.03649 2.05850 R13 2.02201 0.01397 0.00000 0.03548 0.03548 2.05749 R14 2.02201 0.01504 0.00000 0.03820 0.03820 2.06021 R15 2.02201 0.01409 0.00000 0.03578 0.03578 2.05779 R16 2.02201 0.01504 0.00000 0.03819 0.03819 2.06020 R17 2.16676 0.03200 0.00000 0.02300 0.02300 2.18976 A1 1.91063 0.00211 0.00000 0.01965 0.01936 1.92999 A2 1.91063 0.00215 0.00000 0.02000 0.01971 1.93034 A3 1.91063 -0.00361 0.00000 -0.03076 -0.03061 1.88002 A4 1.91063 -0.00120 0.00000 0.00206 0.00170 1.91233 A5 1.91063 0.00029 0.00000 -0.00541 -0.00527 1.90536 A6 1.91063 0.00026 0.00000 -0.00554 -0.00540 1.90523 A7 1.91063 -0.00141 0.00000 -0.00573 -0.00585 1.90479 A8 1.91063 -0.00142 0.00000 -0.00584 -0.00594 1.90469 A9 1.91063 0.01302 0.00000 0.05424 0.05409 1.96473 A10 1.91063 -0.00012 0.00000 -0.00603 -0.00609 1.90455 A11 1.91063 -0.00502 0.00000 -0.01820 -0.01835 1.89228 A12 1.91063 -0.00504 0.00000 -0.01844 -0.01859 1.89204 A13 1.91063 0.00100 0.00000 0.00655 0.00655 1.91718 A14 1.91063 -0.00152 0.00000 -0.00955 -0.00955 1.90108 A15 1.91063 -0.00009 0.00000 -0.00037 -0.00039 1.91024 A16 1.91063 0.00021 0.00000 0.00085 0.00087 1.91150 A17 1.91063 -0.00001 0.00000 0.00227 0.00226 1.91289 A18 1.91063 0.00042 0.00000 0.00025 0.00023 1.91086 A19 1.91063 -0.00009 0.00000 -0.00038 -0.00040 1.91024 A20 1.91063 -0.00153 0.00000 -0.00962 -0.00962 1.90101 A21 1.91063 0.00102 0.00000 0.00665 0.00665 1.91728 A22 1.91063 0.00042 0.00000 0.00024 0.00022 1.91085 A23 1.91063 -0.00002 0.00000 0.00225 0.00224 1.91287 A24 1.91063 0.00021 0.00000 0.00085 0.00087 1.91150 A25 1.91063 0.00043 0.00000 0.00297 0.00296 1.91359 A26 1.91063 -0.00147 0.00000 -0.00932 -0.00932 1.90131 A27 1.91063 0.00043 0.00000 0.00297 0.00296 1.91360 A28 1.91063 0.00029 0.00000 0.00035 0.00035 1.91098 A29 1.91063 0.00004 0.00000 0.00268 0.00267 1.91330 A30 1.91063 0.00029 0.00000 0.00035 0.00035 1.91099 A31 3.14159 -0.00078 0.00000 -0.01088 -0.01088 3.13071 A32 3.14159 0.00044 0.00000 0.00606 0.00606 3.14765 D1 3.13965 -0.00150 0.00000 -0.02022 -0.02043 3.11922 D2 1.04526 0.00039 0.00000 -0.00576 -0.00592 1.03934 D3 -1.04914 -0.00054 0.00000 -0.01281 -0.01300 -1.06213 D4 -1.04914 -0.00036 0.00000 0.00658 0.00674 -1.04239 D5 3.13965 0.00152 0.00000 0.02104 0.02125 -3.12228 D6 1.04526 0.00059 0.00000 0.01399 0.01418 1.05944 D7 1.04526 -0.00094 0.00000 -0.00680 -0.00682 1.03844 D8 -1.04914 0.00095 0.00000 0.00767 0.00769 -1.04145 D9 3.13965 0.00002 0.00000 0.00061 0.00061 3.14027 D10 1.04680 0.00232 0.00000 0.02734 0.02736 1.07416 D11 3.14120 0.00226 0.00000 0.02654 0.02654 -3.11545 D12 -1.04759 0.00179 0.00000 0.02078 0.02079 -1.02680 D13 -1.04759 -0.00086 0.00000 -0.01045 -0.01041 -1.05801 D14 1.04680 -0.00093 0.00000 -0.01124 -0.01123 1.03557 D15 3.14120 -0.00140 0.00000 -0.01701 -0.01698 3.12422 D16 3.14120 -0.00062 0.00000 -0.00161 -0.00164 3.13956 D17 -1.04759 -0.00069 0.00000 -0.00241 -0.00245 -1.05005 D18 1.04680 -0.00116 0.00000 -0.00817 -0.00821 1.03860 D19 1.04692 -0.00177 0.00000 -0.02071 -0.02073 1.02619 D20 3.14131 -0.00225 0.00000 -0.02654 -0.02654 3.11477 D21 -1.04748 -0.00231 0.00000 -0.02731 -0.02733 -1.07481 D22 3.14131 0.00139 0.00000 0.01686 0.01683 -3.12504 D23 -1.04748 0.00091 0.00000 0.01104 0.01102 -1.03646 D24 1.04691 0.00085 0.00000 0.01027 0.01023 1.05715 D25 -1.04748 0.00117 0.00000 0.00811 0.00814 -1.03934 D26 1.04692 0.00069 0.00000 0.00228 0.00233 1.04924 D27 3.14131 0.00063 0.00000 0.00151 0.00154 -3.14034 D28 1.04697 0.00027 0.00000 0.00331 0.00332 1.05029 D29 3.14137 -0.00001 0.00000 -0.00015 -0.00015 3.14121 D30 -1.04742 -0.00030 0.00000 -0.00361 -0.00361 -1.05104 D31 -1.04742 -0.00028 0.00000 0.00139 0.00130 -1.04613 D32 1.04697 -0.00056 0.00000 -0.00207 -0.00217 1.04480 D33 3.14137 -0.00085 0.00000 -0.00553 -0.00563 3.13573 D34 3.14137 0.00086 0.00000 0.00557 0.00568 -3.13614 D35 -1.04742 0.00057 0.00000 0.00211 0.00221 -1.04521 D36 1.04697 0.00029 0.00000 -0.00135 -0.00125 1.04572 Item Value Threshold Converged? Maximum Force 0.036623 0.000015 NO RMS Force 0.009900 0.000010 NO Maximum Displacement 0.260969 0.000060 NO RMS Displacement 0.064305 0.000040 NO Predicted change in Energy=-1.145996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.646267 0.565837 0.014061 2 6 0 1.149145 1.280266 -1.223361 3 1 0 0.774270 2.304911 -1.221961 4 1 0 0.776946 0.764714 -2.109985 5 6 0 1.120933 -0.866849 0.029280 6 1 0 2.209056 -0.895495 0.054791 7 1 0 0.722937 -1.361485 0.914452 8 1 0 0.762523 -1.377494 -0.864694 9 6 0 1.120469 1.268804 1.262728 10 1 0 0.762418 2.298458 1.257793 11 1 0 0.721709 0.749640 2.133393 12 1 0 2.208540 1.260678 1.301030 13 6 0 -0.858611 0.587653 -0.024063 14 1 0 -1.209902 0.076683 -0.920765 15 1 0 -1.241905 0.077689 0.858433 16 1 0 -1.210122 1.619628 -0.029250 17 6 0 2.623677 1.322949 -1.293353 18 7 0 3.781369 1.349196 -1.335894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514764 0.000000 3 H 2.137408 1.091068 0.000000 4 H 2.137335 1.091067 1.777864 0.000000 5 C 1.509347 2.485963 3.427220 2.712339 0.000000 6 H 2.139967 2.736973 3.732466 3.081151 1.088799 7 H 2.128650 3.425018 4.243743 3.697413 1.089309 8 H 2.135945 2.709577 3.699714 2.477905 1.090140 9 C 1.509371 2.486282 2.714231 3.427435 2.466255 10 H 2.135963 2.709686 2.479790 3.700609 3.414228 11 H 2.128625 3.425210 3.698652 4.243764 2.683227 12 H 2.140045 2.737746 3.084321 3.732354 2.706771 13 C 1.505519 2.439081 2.655228 2.656590 2.457034 14 H 2.135072 2.665573 2.998775 2.415615 2.688053 15 H 2.125193 3.390750 3.654246 3.655033 2.676312 16 H 2.135072 2.665935 2.414536 3.001462 3.408785 17 C 2.488514 1.476808 2.095149 2.094977 2.966954 18 N 3.502127 2.635529 3.157375 3.157118 3.721892 6 7 8 9 10 6 H 0.000000 7 H 1.778964 0.000000 8 H 1.780515 1.779659 0.000000 9 C 2.707089 2.682863 3.414227 0.000000 10 H 3.706928 3.676225 4.244712 1.090143 0.000000 11 H 3.039615 2.437759 3.676260 1.089311 1.779655 12 H 2.490421 3.038453 3.706923 1.088775 1.780485 13 C 3.408303 2.679785 2.682637 2.456940 2.682861 14 H 3.685935 3.028567 2.451171 3.408727 3.684079 15 H 3.674515 2.436178 3.017359 2.676382 3.018048 16 H 4.245432 3.676184 3.684025 2.687739 2.451163 17 C 2.628859 3.961490 3.307572 2.965825 3.305185 18 N 3.073241 4.665389 4.095155 3.720173 4.091745 11 12 13 14 15 11 H 0.000000 12 H 1.778948 0.000000 13 C 2.679228 3.408262 0.000000 14 H 3.675849 4.245463 1.090215 0.000000 15 H 2.435737 3.674360 1.088934 1.779486 0.000000 16 H 3.027520 3.685884 1.090211 1.781987 1.779486 17 C 3.960904 2.628125 3.778636 4.048250 4.596039 18 N 4.664434 3.071644 4.881625 5.167630 5.627173 16 17 18 16 H 0.000000 17 C 4.047714 0.000000 18 N 5.166762 1.158771 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.667998 -0.015619 0.000029 2 6 0 -0.467682 0.986747 -0.001480 3 1 0 -0.390359 1.613523 -0.891201 4 1 0 -0.390587 1.615785 0.886661 5 6 0 0.610342 -0.880873 1.235398 6 1 0 -0.321937 -1.443132 1.249706 7 1 0 1.452132 -1.572112 1.222165 8 1 0 0.671097 -0.250859 2.122977 9 6 0 0.608711 -0.887187 -1.230848 10 1 0 0.667448 -0.261638 -2.121719 11 1 0 1.451048 -1.577719 -1.215587 12 1 0 -0.323145 -1.450195 -1.240705 13 6 0 1.960498 0.756407 -0.002911 14 1 0 2.013966 1.384875 0.886324 15 1 0 2.792071 0.053370 -0.001492 16 1 0 2.012850 1.379966 -0.895656 17 6 0 -1.795059 0.339418 -0.000624 18 7 0 -2.830204 -0.181372 0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4924054 1.7402643 1.7240978 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6623630153 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.000531 0.000111 -0.017103 Ang= 1.96 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393101063 A.U. after 14 cycles NFock= 14 Conv=0.74D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001039860 -0.000962965 0.001664090 2 6 0.016624143 0.003270365 -0.005619399 3 1 -0.003418943 0.000382436 0.001354326 4 1 -0.003441020 -0.001360126 0.000341345 5 6 0.002085981 -0.004877390 -0.000776981 6 1 0.000949279 0.001962603 -0.000118799 7 1 -0.000962504 0.001216777 0.000734625 8 1 -0.000810355 0.001070075 -0.000775724 9 6 0.002070855 0.003127265 0.003822685 10 1 -0.000808399 0.000137269 -0.001316763 11 1 -0.000963532 -0.001244861 -0.000690105 12 1 0.000961223 -0.000879057 -0.001766264 13 6 -0.006059849 0.000353962 -0.000640692 14 1 0.001142341 -0.000528872 -0.000484833 15 1 0.000722905 -0.000452908 0.000780945 16 1 0.001143917 0.000685377 0.000217900 17 6 -0.010092520 -0.001963429 0.003377943 18 7 0.001896338 0.000063479 -0.000104301 ------------------------------------------------------------------- Cartesian Forces: Max 0.016624143 RMS 0.003309876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008392300 RMS 0.001628394 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-02 DEPred=-1.15D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6757D-01 Trust test= 9.76D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05023 Eigenvalues --- 0.05044 0.05059 0.05266 0.05358 0.05743 Eigenvalues --- 0.06030 0.06032 0.06037 0.06117 0.06122 Eigenvalues --- 0.06124 0.06309 0.14458 0.14801 0.15652 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.22881 0.26934 0.35520 0.35740 0.35740 Eigenvalues --- 0.36321 0.37122 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38511 1.36552 RFO step: Lambda=-1.24698385D-03 EMin= 7.65814010D-03 Quartic linear search produced a step of 0.06519. Iteration 1 RMS(Cart)= 0.01765824 RMS(Int)= 0.00018703 Iteration 2 RMS(Cart)= 0.00019704 RMS(Int)= 0.00008798 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86249 0.00124 0.00551 0.00334 0.00885 2.87134 R2 2.85225 0.00098 0.00485 0.00263 0.00747 2.85973 R3 2.85230 0.00097 0.00485 0.00258 0.00743 2.85973 R4 2.84502 0.00305 0.00438 0.00880 0.01318 2.85820 R5 2.06182 0.00154 0.00260 0.00422 0.00682 2.06864 R6 2.06182 0.00154 0.00260 0.00423 0.00683 2.06864 R7 2.79076 -0.00839 -0.00778 -0.03071 -0.03850 2.75226 R8 2.05753 0.00089 0.00232 0.00241 0.00473 2.06226 R9 2.05850 0.00040 0.00238 0.00099 0.00337 2.06186 R10 2.06007 0.00040 0.00248 0.00100 0.00348 2.06354 R11 2.06007 0.00040 0.00248 0.00099 0.00348 2.06355 R12 2.05850 0.00039 0.00238 0.00098 0.00336 2.06186 R13 2.05749 0.00090 0.00231 0.00244 0.00475 2.06224 R14 2.06021 0.00028 0.00249 0.00065 0.00314 2.06334 R15 2.05779 0.00059 0.00233 0.00154 0.00387 2.06166 R16 2.06020 0.00028 0.00249 0.00065 0.00314 2.06334 R17 2.18976 0.00190 0.00150 0.00140 0.00290 2.19265 A1 1.92999 -0.00068 0.00126 -0.01107 -0.00987 1.92012 A2 1.93034 -0.00070 0.00128 -0.01131 -0.01008 1.92026 A3 1.88002 0.00062 -0.00200 0.00684 0.00491 1.88493 A4 1.91233 0.00037 0.00011 0.00042 0.00038 1.91271 A5 1.90536 0.00020 -0.00034 0.00780 0.00747 1.91283 A6 1.90523 0.00022 -0.00035 0.00790 0.00755 1.91279 A7 1.90479 -0.00253 -0.00038 -0.02039 -0.02105 1.88374 A8 1.90469 -0.00253 -0.00039 -0.02035 -0.02101 1.88368 A9 1.96473 -0.00480 0.00353 -0.01933 -0.01589 1.94884 A10 1.90455 0.00151 -0.00040 0.00037 -0.00054 1.90401 A11 1.89228 0.00429 -0.00120 0.03027 0.02899 1.92127 A12 1.89204 0.00430 -0.00121 0.03042 0.02913 1.92117 A13 1.91718 -0.00224 0.00043 -0.01511 -0.01477 1.90241 A14 1.90108 -0.00168 -0.00062 -0.01074 -0.01144 1.88964 A15 1.91024 -0.00140 -0.00003 -0.00925 -0.00934 1.90090 A16 1.91150 0.00194 0.00006 0.01274 0.01270 1.92420 A17 1.91289 0.00178 0.00015 0.01116 0.01122 1.92411 A18 1.91086 0.00159 0.00002 0.01114 0.01110 1.92196 A19 1.91024 -0.00140 -0.00003 -0.00925 -0.00934 1.90089 A20 1.90101 -0.00168 -0.00063 -0.01074 -0.01144 1.88957 A21 1.91728 -0.00225 0.00043 -0.01518 -0.01484 1.90245 A22 1.91085 0.00159 0.00001 0.01116 0.01112 1.92198 A23 1.91287 0.00178 0.00015 0.01116 0.01122 1.92409 A24 1.91150 0.00194 0.00006 0.01279 0.01275 1.92425 A25 1.91359 -0.00140 0.00019 -0.00915 -0.00899 1.90460 A26 1.90131 -0.00092 -0.00061 -0.00626 -0.00690 1.89441 A27 1.91360 -0.00140 0.00019 -0.00917 -0.00902 1.90458 A28 1.91098 0.00112 0.00002 0.00722 0.00720 1.91818 A29 1.91330 0.00147 0.00017 0.01007 0.01021 1.92351 A30 1.91099 0.00113 0.00002 0.00723 0.00721 1.91820 A31 3.13071 0.00007 -0.00071 0.00162 0.00091 3.13163 A32 3.14765 -0.00004 0.00039 -0.00085 -0.00046 3.14719 D1 3.11922 -0.00034 -0.00133 -0.00386 -0.00511 3.11411 D2 1.03934 0.00082 -0.00039 0.01977 0.01921 1.05855 D3 -1.06213 0.00023 -0.00085 0.00784 0.00695 -1.05519 D4 -1.04239 -0.00081 0.00044 -0.01835 -0.01775 -1.06014 D5 -3.12228 0.00035 0.00139 0.00527 0.00658 -3.11570 D6 1.05944 -0.00023 0.00092 -0.00666 -0.00568 1.05376 D7 1.03844 -0.00057 -0.00044 -0.01111 -0.01144 1.02700 D8 -1.04145 0.00059 0.00050 0.01251 0.01289 -1.02856 D9 3.14027 0.00000 0.00004 0.00058 0.00062 3.14089 D10 1.07416 -0.00056 0.00178 -0.01162 -0.00984 1.06432 D11 -3.11545 -0.00057 0.00173 -0.01177 -0.01002 -3.12547 D12 -1.02680 -0.00048 0.00136 -0.01019 -0.00884 -1.03564 D13 -1.05801 0.00053 -0.00068 0.00953 0.00886 -1.04915 D14 1.03557 0.00052 -0.00073 0.00939 0.00867 1.04425 D15 3.12422 0.00061 -0.00111 0.01096 0.00985 3.13407 D16 3.13956 -0.00009 -0.00011 -0.00507 -0.00519 3.13437 D17 -1.05005 -0.00010 -0.00016 -0.00521 -0.00538 -1.05542 D18 1.03860 -0.00001 -0.00053 -0.00364 -0.00420 1.03440 D19 1.02619 0.00047 -0.00135 0.01014 0.00879 1.03497 D20 3.11477 0.00056 -0.00173 0.01174 0.01000 3.12477 D21 -1.07481 0.00055 -0.00178 0.01161 0.00983 -1.06498 D22 -3.12504 -0.00060 0.00110 -0.01088 -0.00978 -3.13482 D23 -1.03646 -0.00051 0.00072 -0.00927 -0.00857 -1.04503 D24 1.05715 -0.00052 0.00067 -0.00940 -0.00874 1.04841 D25 -1.03934 0.00000 0.00053 0.00367 0.00422 -1.03512 D26 1.04924 0.00009 0.00015 0.00527 0.00543 1.05467 D27 -3.14034 0.00008 0.00010 0.00514 0.00526 -3.13508 D28 1.05029 0.00004 0.00022 0.00048 0.00070 1.05099 D29 3.14121 0.00001 -0.00001 0.00000 -0.00002 3.14120 D30 -1.05104 -0.00002 -0.00024 -0.00050 -0.00073 -1.05177 D31 -1.04613 0.00038 0.00008 0.00533 0.00541 -1.04072 D32 1.04480 0.00035 -0.00014 0.00484 0.00469 1.04949 D33 3.13573 0.00032 -0.00037 0.00434 0.00397 3.13970 D34 -3.13614 -0.00032 0.00037 -0.00459 -0.00421 -3.14035 D35 -1.04521 -0.00035 0.00014 -0.00508 -0.00493 -1.05014 D36 1.04572 -0.00038 -0.00008 -0.00557 -0.00564 1.04008 Item Value Threshold Converged? Maximum Force 0.008392 0.000015 NO RMS Force 0.001628 0.000010 NO Maximum Displacement 0.085068 0.000060 NO RMS Displacement 0.017691 0.000040 NO Predicted change in Energy=-6.646219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.642851 0.566209 0.013481 2 6 0 1.154685 1.281690 -1.225402 3 1 0 0.760608 2.302882 -1.211782 4 1 0 0.762342 0.758178 -2.103084 5 6 0 1.129627 -0.866639 0.022336 6 1 0 2.220724 -0.871084 0.042870 7 1 0 0.733180 -1.357051 0.912732 8 1 0 0.766588 -1.369360 -0.876493 9 6 0 1.128931 1.274928 1.259085 10 1 0 0.766032 2.304746 1.244780 11 1 0 0.731809 0.749066 2.128705 12 1 0 2.220008 1.259255 1.273918 13 6 0 -0.868987 0.588138 -0.025266 14 1 0 -1.211259 0.074062 -0.925692 15 1 0 -1.246210 0.075824 0.861007 16 1 0 -1.211715 1.624816 -0.029481 17 6 0 2.610255 1.307928 -1.268202 18 7 0 3.770249 1.322195 -1.290878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519447 0.000000 3 H 2.128655 1.094676 0.000000 4 H 2.128610 1.094680 1.783405 0.000000 5 C 1.513302 2.484512 3.421270 2.700434 0.000000 6 H 2.134563 2.716503 3.712162 3.063739 1.091300 7 H 2.125027 3.422315 4.231952 3.683775 1.091091 8 H 2.133961 2.701930 3.687521 2.455802 1.091980 9 C 1.513303 2.484630 2.701395 3.421345 2.473026 10 H 2.133959 2.701758 2.456569 3.687829 3.418224 11 H 2.124976 3.422360 3.684295 4.231910 2.684316 12 H 2.134582 2.716987 3.065569 3.712144 2.697186 13 C 1.512493 2.452873 2.646459 2.647164 2.472468 14 H 2.135879 2.673179 2.989607 2.397785 2.695074 15 H 2.127752 3.401693 3.644663 3.644960 2.690020 16 H 2.135863 2.673539 2.397429 2.991286 3.419345 17 C 2.462426 1.456436 2.101026 2.100960 2.930271 18 N 3.471813 2.616696 3.166376 3.166274 3.672657 6 7 8 9 10 6 H 0.000000 7 H 1.790422 0.000000 8 H 1.791094 1.789579 0.000000 9 C 2.697510 2.684006 3.418222 0.000000 10 H 3.694133 3.676967 4.242505 1.091983 0.000000 11 H 3.031908 2.431937 3.676976 1.091090 1.789591 12 H 2.460452 3.030869 3.694091 1.091290 1.791075 13 C 3.417644 2.688966 2.689143 2.472431 2.689432 14 H 3.689163 3.034589 2.449034 3.419331 3.687354 15 H 3.685867 2.444134 3.026354 2.690282 3.027291 16 H 4.244572 3.682650 3.687303 2.694708 2.448985 17 C 2.572690 3.921989 3.274204 2.929606 3.272596 18 N 2.998397 4.610644 4.054400 3.671662 4.052196 11 12 13 14 15 11 H 0.000000 12 H 1.790445 0.000000 13 C 2.688501 3.417626 0.000000 14 H 3.682456 4.244592 1.091875 0.000000 15 H 2.443946 3.685875 1.090984 1.787042 0.000000 16 H 3.033479 3.689066 1.091871 1.791098 1.787047 17 C 3.921718 2.572360 3.764055 4.030349 4.574269 18 N 4.610222 2.997563 4.864475 5.148458 5.599010 16 17 18 16 H 0.000000 17 C 4.030174 0.000000 18 N 5.148074 1.160303 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.665628 -0.018472 0.000006 2 6 0 -0.463178 0.998640 -0.000430 3 1 0 -0.353229 1.623735 -0.892329 4 1 0 -0.353307 1.624314 0.891076 5 6 0 0.581080 -0.885531 1.237399 6 1 0 -0.370181 -1.420330 1.232180 7 1 0 1.411877 -1.592525 1.217054 8 1 0 0.651535 -0.248475 2.121489 9 6 0 0.580117 -0.887948 -1.235626 10 1 0 0.649111 -0.252532 -2.121014 11 1 0 1.411410 -1.594346 -1.214883 12 1 0 -0.370797 -1.423321 -1.228270 13 6 0 1.975737 0.737338 -0.001281 14 1 0 2.029950 1.360779 0.893466 15 1 0 2.793121 0.014753 -0.000572 16 1 0 2.029479 1.358507 -0.897631 17 6 0 -1.768634 0.352891 -0.000198 18 7 0 -2.802728 -0.173370 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4860853 1.7613693 1.7454043 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.2004519116 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000757 0.000067 0.005202 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393700572 A.U. after 13 cycles NFock= 13 Conv=0.58D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001379774 -0.000837207 0.001441116 2 6 -0.000836984 0.001335753 -0.002324210 3 1 -0.000354494 -0.000855407 -0.000434266 4 1 -0.000364764 0.000812153 0.000523273 5 6 0.000210460 -0.001373655 0.000280941 6 1 -0.001117308 -0.000054350 0.000022494 7 1 0.000364436 0.000306146 -0.000802369 8 1 0.000243024 0.000500597 0.000848209 9 6 0.000201512 0.000449164 0.001325644 10 1 0.000242315 -0.000986273 -0.000007604 11 1 0.000368472 0.000543938 -0.000663315 12 1 -0.001115048 0.000007324 0.000057373 13 6 -0.000953374 -0.000057803 0.000089781 14 1 0.000533190 0.000368206 0.000781964 15 1 0.000462195 0.000377564 -0.000652141 16 1 0.000531991 -0.000859900 0.000071438 17 6 0.004673249 0.000454811 -0.000782202 18 7 -0.001709098 -0.000131061 0.000223873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004673249 RMS 0.001003683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003512392 RMS 0.000671383 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 Update second derivatives using D2CorX and points 1 2 3 DE= -6.00D-04 DEPred=-6.65D-04 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 8.4853D-01 2.9725D-01 Trust test= 9.02D-01 RLast= 9.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05017 Eigenvalues --- 0.05044 0.05179 0.05330 0.05353 0.05889 Eigenvalues --- 0.06046 0.06137 0.06159 0.06164 0.06199 Eigenvalues --- 0.06236 0.06242 0.14487 0.14710 0.14918 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16143 Eigenvalues --- 0.23594 0.28443 0.35231 0.35740 0.35881 Eigenvalues --- 0.36875 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37893 0.41198 1.37447 RFO step: Lambda=-1.03053216D-04 EMin= 7.65791695D-03 Quartic linear search produced a step of -0.09563. Iteration 1 RMS(Cart)= 0.00474828 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87134 0.00351 -0.00085 0.01016 0.00932 2.88065 R2 2.85973 0.00049 -0.00071 0.00238 0.00166 2.86139 R3 2.85973 0.00050 -0.00071 0.00237 0.00166 2.86139 R4 2.85820 -0.00058 -0.00126 0.00057 -0.00069 2.85751 R5 2.06864 -0.00068 -0.00065 -0.00058 -0.00123 2.06741 R6 2.06864 -0.00068 -0.00065 -0.00058 -0.00123 2.06741 R7 2.75226 0.00299 0.00368 0.00337 0.00706 2.75932 R8 2.06226 -0.00112 -0.00045 -0.00197 -0.00242 2.05984 R9 2.06186 -0.00092 -0.00032 -0.00172 -0.00204 2.05982 R10 2.06354 -0.00101 -0.00033 -0.00191 -0.00224 2.06130 R11 2.06355 -0.00101 -0.00033 -0.00191 -0.00224 2.06131 R12 2.06186 -0.00092 -0.00032 -0.00172 -0.00204 2.05982 R13 2.06224 -0.00111 -0.00045 -0.00196 -0.00241 2.05983 R14 2.06334 -0.00099 -0.00030 -0.00190 -0.00220 2.06114 R15 2.06166 -0.00087 -0.00037 -0.00150 -0.00187 2.05979 R16 2.06334 -0.00098 -0.00030 -0.00190 -0.00220 2.06114 R17 2.19265 -0.00171 -0.00028 -0.00069 -0.00097 2.19169 A1 1.92012 0.00017 0.00094 0.00142 0.00237 1.92249 A2 1.92026 0.00016 0.00096 0.00134 0.00231 1.92257 A3 1.88493 -0.00001 -0.00047 0.00037 -0.00010 1.88483 A4 1.91271 0.00002 -0.00004 0.00050 0.00047 1.91318 A5 1.91283 -0.00018 -0.00071 -0.00185 -0.00257 1.91026 A6 1.91279 -0.00017 -0.00072 -0.00182 -0.00255 1.91024 A7 1.88374 -0.00017 0.00201 -0.00488 -0.00286 1.88088 A8 1.88368 -0.00017 0.00201 -0.00484 -0.00282 1.88086 A9 1.94884 0.00094 0.00152 0.00252 0.00405 1.95289 A10 1.90401 -0.00050 0.00005 -0.00725 -0.00717 1.89684 A11 1.92127 -0.00007 -0.00277 0.00685 0.00408 1.92535 A12 1.92117 -0.00007 -0.00279 0.00690 0.00412 1.92529 A13 1.90241 0.00009 0.00141 -0.00167 -0.00025 1.90216 A14 1.88964 0.00017 0.00109 -0.00092 0.00018 1.88982 A15 1.90090 -0.00015 0.00089 -0.00244 -0.00154 1.89937 A16 1.92420 -0.00010 -0.00121 0.00171 0.00050 1.92471 A17 1.92411 0.00004 -0.00107 0.00207 0.00101 1.92512 A18 1.92196 -0.00006 -0.00106 0.00111 0.00005 1.92201 A19 1.90089 -0.00015 0.00089 -0.00243 -0.00153 1.89936 A20 1.88957 0.00018 0.00109 -0.00088 0.00022 1.88979 A21 1.90245 0.00009 0.00142 -0.00170 -0.00027 1.90218 A22 1.92198 -0.00006 -0.00106 0.00110 0.00004 1.92202 A23 1.92409 0.00004 -0.00107 0.00207 0.00101 1.92510 A24 1.92425 -0.00010 -0.00122 0.00170 0.00049 1.92474 A25 1.90460 -0.00026 0.00086 -0.00283 -0.00197 1.90263 A26 1.89441 -0.00017 0.00066 -0.00214 -0.00148 1.89293 A27 1.90458 -0.00026 0.00086 -0.00282 -0.00196 1.90262 A28 1.91818 0.00019 -0.00069 0.00212 0.00143 1.91962 A29 1.92351 0.00028 -0.00098 0.00340 0.00242 1.92593 A30 1.91820 0.00019 -0.00069 0.00212 0.00143 1.91963 A31 3.13163 -0.00042 -0.00009 -0.00739 -0.00748 3.12415 A32 3.14719 0.00023 0.00004 0.00405 0.00409 3.15129 D1 3.11411 -0.00050 0.00049 -0.00755 -0.00706 3.10704 D2 1.05855 0.00027 -0.00184 0.00622 0.00439 1.06293 D3 -1.05519 -0.00012 -0.00066 -0.00071 -0.00138 -1.05656 D4 -1.06014 -0.00026 0.00170 -0.00514 -0.00345 -1.06359 D5 -3.11570 0.00051 -0.00063 0.00862 0.00799 -3.10771 D6 1.05376 0.00012 0.00054 0.00169 0.00223 1.05599 D7 1.02700 -0.00038 0.00109 -0.00635 -0.00526 1.02173 D8 -1.02856 0.00039 -0.00123 0.00741 0.00618 -1.02238 D9 3.14089 0.00000 -0.00006 0.00048 0.00042 3.14131 D10 1.06432 0.00011 0.00094 0.00043 0.00137 1.06569 D11 -3.12547 0.00015 0.00096 0.00097 0.00193 -3.12353 D12 -1.03564 0.00009 0.00085 0.00036 0.00121 -1.03443 D13 -1.04915 -0.00022 -0.00085 -0.00247 -0.00332 -1.05246 D14 1.04425 -0.00018 -0.00083 -0.00192 -0.00275 1.04150 D15 3.13407 -0.00023 -0.00094 -0.00253 -0.00347 3.13060 D16 3.13437 0.00009 0.00050 0.00061 0.00111 3.13547 D17 -1.05542 0.00013 0.00051 0.00116 0.00167 -1.05375 D18 1.03440 0.00007 0.00040 0.00055 0.00095 1.03535 D19 1.03497 -0.00010 -0.00084 -0.00032 -0.00116 1.03381 D20 3.12477 -0.00015 -0.00096 -0.00091 -0.00187 3.12291 D21 -1.06498 -0.00011 -0.00094 -0.00037 -0.00131 -1.06629 D22 -3.13482 0.00024 0.00094 0.00262 0.00356 -3.13126 D23 -1.04503 0.00018 0.00082 0.00203 0.00285 -1.04217 D24 1.04841 0.00022 0.00084 0.00258 0.00341 1.05182 D25 -1.03512 -0.00007 -0.00040 -0.00047 -0.00088 -1.03600 D26 1.05467 -0.00013 -0.00052 -0.00106 -0.00158 1.05309 D27 -3.13508 -0.00009 -0.00050 -0.00052 -0.00102 -3.13610 D28 1.05099 0.00002 -0.00007 0.00038 0.00031 1.05130 D29 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D30 -1.05177 -0.00001 0.00007 -0.00034 -0.00027 -1.05204 D31 -1.04072 -0.00008 -0.00052 -0.00049 -0.00101 -1.04173 D32 1.04949 -0.00009 -0.00045 -0.00085 -0.00130 1.04819 D33 3.13970 -0.00011 -0.00038 -0.00121 -0.00159 3.13812 D34 -3.14035 0.00011 0.00040 0.00117 0.00157 -3.13878 D35 -1.05014 0.00009 0.00047 0.00081 0.00128 -1.04886 D36 1.04008 0.00008 0.00054 0.00045 0.00099 1.04107 Item Value Threshold Converged? Maximum Force 0.003512 0.000015 NO RMS Force 0.000671 0.000010 NO Maximum Displacement 0.017939 0.000060 NO RMS Displacement 0.004748 0.000040 NO Predicted change in Energy=-5.827218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.644311 0.566005 0.013905 2 6 0 1.157386 1.283968 -1.229079 3 1 0 0.757434 2.302173 -1.215450 4 1 0 0.758579 0.762526 -2.104262 5 6 0 1.127898 -0.868838 0.024442 6 1 0 2.217685 -0.875619 0.045944 7 1 0 0.729471 -1.357364 0.913667 8 1 0 0.763965 -1.369542 -0.873713 9 6 0 1.126999 1.274326 1.262122 10 1 0 0.762989 2.302473 1.246432 11 1 0 0.728007 0.748438 2.129514 12 1 0 2.216770 1.259212 1.279483 13 6 0 -0.867170 0.587662 -0.024653 14 1 0 -1.207061 0.073448 -0.924490 15 1 0 -1.242342 0.075455 0.861335 16 1 0 -1.207696 1.623844 -0.028456 17 6 0 2.616455 1.313066 -1.277695 18 7 0 3.776038 1.324550 -1.296412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.524377 0.000000 3 H 2.130349 1.094024 0.000000 4 H 2.130331 1.094027 1.777780 0.000000 5 C 1.514181 2.491336 3.424892 2.707236 0.000000 6 H 2.134200 2.722817 3.717769 3.071790 1.090020 7 H 2.125129 3.427989 4.233927 3.688181 1.090011 8 H 2.132727 2.705952 3.687589 2.461705 1.090795 9 C 1.514183 2.491404 2.707657 3.424939 2.474874 10 H 2.132728 2.705745 2.461888 3.687629 3.418133 11 H 2.125108 3.428017 3.688324 4.233909 2.684552 12 H 2.134209 2.723194 3.072802 3.717895 2.699882 13 C 1.512128 2.456483 2.645162 2.645451 2.470648 14 H 2.133255 2.673714 2.985149 2.393833 2.690801 15 H 2.125615 3.404266 3.642858 3.642872 2.685166 16 H 2.133248 2.674065 2.393913 2.986147 3.416323 17 C 2.472991 1.460169 2.106695 2.106658 2.944838 18 N 3.478510 2.619832 3.173999 3.173885 3.683510 6 7 8 9 10 6 H 0.000000 7 H 1.788799 0.000000 8 H 1.789701 1.787754 0.000000 9 C 2.700175 2.684258 3.418130 0.000000 10 H 3.695616 3.675088 4.240131 1.090797 0.000000 11 H 3.032814 2.431602 3.675119 1.090010 1.787759 12 H 2.465587 3.031889 3.695570 1.090014 1.789683 13 C 3.415041 2.685672 2.685545 2.470629 2.685825 14 H 3.683932 3.029225 2.443306 3.416316 3.682738 15 H 3.679835 2.437982 3.020542 2.685460 3.021467 16 H 4.241000 3.678018 3.682698 2.690456 2.443252 17 C 2.588702 3.936239 3.285012 2.944597 3.284126 18 N 3.011831 4.621546 4.063174 3.683208 4.062124 11 12 13 14 15 11 H 0.000000 12 H 1.788815 0.000000 13 C 2.685307 3.415031 0.000000 14 H 3.677912 4.241008 1.090710 0.000000 15 H 2.437921 3.679889 1.089994 1.786174 0.000000 16 H 3.028220 3.683833 1.090708 1.790699 1.786179 17 C 3.936256 2.588785 3.772528 4.034933 4.582297 18 N 4.621619 3.011780 4.870293 5.151200 5.603592 16 17 18 16 H 0.000000 17 C 4.035011 0.000000 18 N 5.151203 1.159790 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666537 -0.017962 0.000004 2 6 0 -0.468910 0.999134 -0.000226 3 1 0 -0.354918 1.626523 -0.889202 4 1 0 -0.355005 1.626786 0.888578 5 6 0 0.588513 -0.886564 1.237819 6 1 0 -0.358912 -1.425555 1.233677 7 1 0 1.422391 -1.588209 1.216222 8 1 0 0.657331 -0.248943 2.120166 9 6 0 0.588216 -0.887618 -1.237055 10 1 0 0.656141 -0.250677 -2.119965 11 1 0 1.422504 -1.588771 -1.215381 12 1 0 -0.358914 -1.427106 -1.231910 13 6 0 1.974038 0.741623 -0.000497 14 1 0 2.024257 1.363129 0.894409 15 1 0 2.791795 0.020958 0.000050 16 1 0 2.024308 1.361843 -0.896290 17 6 0 -1.778441 0.353207 -0.000149 18 7 0 -2.808177 -0.180419 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4776199 1.7545586 1.7379908 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8577506448 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000263 0.000057 -0.001390 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393759412 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000314869 -0.000524904 0.000903712 2 6 -0.000099061 0.000572153 -0.000987724 3 1 0.000122873 -0.000260991 -0.000035178 4 1 0.000120218 0.000164578 0.000209093 5 6 0.000139980 0.000030942 -0.000121463 6 1 -0.000228063 -0.000082510 -0.000007761 7 1 0.000110592 0.000063859 -0.000178040 8 1 0.000104040 0.000052316 0.000208958 9 6 0.000137559 0.000094052 -0.000092929 10 1 0.000102424 -0.000208366 0.000060489 11 1 0.000113495 0.000122185 -0.000142767 12 1 -0.000225612 0.000047569 0.000067015 13 6 0.000116210 0.000111190 -0.000196438 14 1 -0.000037962 0.000115364 0.000224883 15 1 0.000057757 0.000114679 -0.000196468 16 1 -0.000038314 -0.000251649 0.000010979 17 6 0.000257428 -0.000164144 0.000274326 18 7 -0.000438693 0.000003677 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987724 RMS 0.000261186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650161 RMS 0.000151100 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.88D-05 DEPred=-5.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 8.4853D-01 8.1931D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.04978 Eigenvalues --- 0.05044 0.05185 0.05333 0.05493 0.05857 Eigenvalues --- 0.06095 0.06166 0.06169 0.06217 0.06240 Eigenvalues --- 0.06246 0.06414 0.14488 0.14765 0.15222 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16105 0.16167 Eigenvalues --- 0.23118 0.28660 0.35276 0.35740 0.35803 Eigenvalues --- 0.36601 0.37186 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37594 0.39029 1.36593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.66102193D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01469 -0.01469 Iteration 1 RMS(Cart)= 0.00165227 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88065 0.00058 0.00014 0.00229 0.00243 2.88308 R2 2.86139 -0.00002 0.00002 0.00016 0.00019 2.86157 R3 2.86139 -0.00002 0.00002 0.00016 0.00018 2.86157 R4 2.85751 -0.00009 -0.00001 -0.00017 -0.00018 2.85733 R5 2.06741 -0.00029 -0.00002 -0.00078 -0.00080 2.06661 R6 2.06741 -0.00029 -0.00002 -0.00078 -0.00080 2.06661 R7 2.75932 -0.00019 0.00010 -0.00056 -0.00045 2.75887 R8 2.05984 -0.00023 -0.00004 -0.00069 -0.00072 2.05912 R9 2.05982 -0.00021 -0.00003 -0.00063 -0.00066 2.05916 R10 2.06130 -0.00023 -0.00003 -0.00068 -0.00072 2.06059 R11 2.06131 -0.00023 -0.00003 -0.00068 -0.00072 2.06059 R12 2.05982 -0.00021 -0.00003 -0.00063 -0.00066 2.05916 R13 2.05983 -0.00023 -0.00004 -0.00068 -0.00072 2.05911 R14 2.06114 -0.00023 -0.00003 -0.00067 -0.00071 2.06044 R15 2.05979 -0.00023 -0.00003 -0.00068 -0.00070 2.05909 R16 2.06114 -0.00023 -0.00003 -0.00067 -0.00070 2.06044 R17 2.19169 -0.00044 -0.00001 -0.00034 -0.00035 2.19133 A1 1.92249 -0.00004 0.00003 -0.00069 -0.00065 1.92184 A2 1.92257 -0.00005 0.00003 -0.00074 -0.00071 1.92186 A3 1.88483 -0.00001 0.00000 -0.00028 -0.00029 1.88455 A4 1.91318 0.00001 0.00001 0.00023 0.00024 1.91342 A5 1.91026 0.00004 -0.00004 0.00074 0.00070 1.91096 A6 1.91024 0.00005 -0.00004 0.00075 0.00072 1.91096 A7 1.88088 0.00016 -0.00004 0.00071 0.00067 1.88155 A8 1.88086 0.00016 -0.00004 0.00073 0.00069 1.88155 A9 1.95289 -0.00065 0.00006 -0.00278 -0.00272 1.95017 A10 1.89684 -0.00004 -0.00011 -0.00007 -0.00018 1.89666 A11 1.92535 0.00019 0.00006 0.00072 0.00078 1.92613 A12 1.92529 0.00019 0.00006 0.00074 0.00080 1.92610 A13 1.90216 0.00010 0.00000 0.00065 0.00064 1.90281 A14 1.88982 0.00003 0.00000 0.00014 0.00014 1.88996 A15 1.89937 0.00007 -0.00002 0.00035 0.00033 1.89970 A16 1.92471 -0.00007 0.00001 -0.00043 -0.00042 1.92429 A17 1.92512 -0.00008 0.00001 -0.00035 -0.00034 1.92478 A18 1.92201 -0.00005 0.00000 -0.00033 -0.00033 1.92168 A19 1.89936 0.00007 -0.00002 0.00036 0.00033 1.89970 A20 1.88979 0.00003 0.00000 0.00016 0.00016 1.88995 A21 1.90218 0.00010 0.00000 0.00064 0.00063 1.90281 A22 1.92202 -0.00005 0.00000 -0.00033 -0.00033 1.92168 A23 1.92510 -0.00008 0.00001 -0.00034 -0.00033 1.92477 A24 1.92474 -0.00007 0.00001 -0.00044 -0.00043 1.92431 A25 1.90263 0.00014 -0.00003 0.00087 0.00084 1.90346 A26 1.89293 -0.00002 -0.00002 -0.00037 -0.00039 1.89254 A27 1.90262 0.00014 -0.00003 0.00087 0.00084 1.90346 A28 1.91962 -0.00007 0.00002 -0.00051 -0.00049 1.91912 A29 1.92593 -0.00011 0.00004 -0.00031 -0.00027 1.92566 A30 1.91963 -0.00007 0.00002 -0.00052 -0.00050 1.91913 A31 3.12415 0.00002 -0.00011 -0.00001 -0.00012 3.12403 A32 3.15129 0.00000 0.00006 0.00016 0.00022 3.15150 D1 3.10704 0.00008 -0.00010 0.00080 0.00069 3.10774 D2 1.06293 -0.00004 0.00006 0.00013 0.00019 1.06312 D3 -1.05656 0.00002 -0.00002 0.00044 0.00042 -1.05614 D4 -1.06359 0.00004 -0.00005 0.00016 0.00011 -1.06349 D5 -3.10771 -0.00008 0.00012 -0.00051 -0.00039 -3.10810 D6 1.05599 -0.00002 0.00003 -0.00020 -0.00017 1.05582 D7 1.02173 0.00006 -0.00008 0.00047 0.00039 1.02213 D8 -1.02238 -0.00006 0.00009 -0.00020 -0.00011 -1.02249 D9 3.14131 0.00000 0.00001 0.00011 0.00012 3.14143 D10 1.06569 -0.00002 0.00002 -0.00075 -0.00073 1.06496 D11 -3.12353 -0.00003 0.00003 -0.00081 -0.00078 -3.12431 D12 -1.03443 -0.00003 0.00002 -0.00092 -0.00090 -1.03534 D13 -1.05246 0.00006 -0.00005 0.00046 0.00041 -1.05205 D14 1.04150 0.00005 -0.00004 0.00040 0.00036 1.04186 D15 3.13060 0.00005 -0.00005 0.00029 0.00024 3.13084 D16 3.13547 -0.00003 0.00002 -0.00106 -0.00105 3.13443 D17 -1.05375 -0.00004 0.00002 -0.00112 -0.00109 -1.05485 D18 1.03535 -0.00004 0.00001 -0.00123 -0.00122 1.03413 D19 1.03381 0.00003 -0.00002 0.00104 0.00102 1.03484 D20 3.12291 0.00003 -0.00003 0.00093 0.00091 3.12381 D21 -1.06629 0.00002 -0.00002 0.00086 0.00084 -1.06544 D22 -3.13126 -0.00005 0.00005 -0.00014 -0.00009 -3.13135 D23 -1.04217 -0.00005 0.00004 -0.00025 -0.00020 -1.04238 D24 1.05182 -0.00005 0.00005 -0.00032 -0.00027 1.05156 D25 -1.03600 0.00004 -0.00001 0.00137 0.00136 -1.03464 D26 1.05309 0.00004 -0.00002 0.00127 0.00124 1.05433 D27 -3.13610 0.00003 -0.00002 0.00120 0.00118 -3.13492 D28 1.05130 0.00002 0.00000 0.00042 0.00042 1.05172 D29 3.14122 0.00000 0.00000 0.00008 0.00008 3.14130 D30 -1.05204 -0.00002 0.00000 -0.00025 -0.00026 -1.05230 D31 -1.04173 0.00005 -0.00001 0.00099 0.00098 -1.04075 D32 1.04819 0.00003 -0.00002 0.00066 0.00064 1.04883 D33 3.13812 0.00001 -0.00002 0.00032 0.00030 3.13841 D34 -3.13878 -0.00002 0.00002 -0.00021 -0.00019 -3.13897 D35 -1.04886 -0.00003 0.00002 -0.00055 -0.00053 -1.04939 D36 1.04107 -0.00005 0.00001 -0.00088 -0.00087 1.04020 Item Value Threshold Converged? Maximum Force 0.000650 0.000015 NO RMS Force 0.000151 0.000010 NO Maximum Displacement 0.008853 0.000060 NO RMS Displacement 0.001652 0.000040 NO Predicted change in Energy=-3.713932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.643737 0.565928 0.014027 2 6 0 1.156853 1.284596 -1.230109 3 1 0 0.757578 2.302618 -1.216794 4 1 0 0.758527 0.763735 -2.105327 5 6 0 1.128391 -0.868665 0.023784 6 1 0 2.217815 -0.875371 0.044227 7 1 0 0.731408 -1.357630 0.912986 8 1 0 0.764092 -1.369612 -0.873627 9 6 0 1.127477 1.274832 1.261623 10 1 0 0.762965 2.302408 1.246568 11 1 0 0.730071 0.749119 2.129411 12 1 0 2.216893 1.260732 1.278311 13 6 0 -0.867648 0.587574 -0.024557 14 1 0 -1.208280 0.073335 -0.923647 15 1 0 -1.242303 0.075524 0.861284 16 1 0 -1.208940 1.623113 -0.028104 17 6 0 2.615817 1.311788 -1.275695 18 7 0 3.775266 1.321759 -1.291728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.525662 0.000000 3 H 2.131660 1.093602 0.000000 4 H 2.131658 1.093603 1.776978 0.000000 5 C 1.514279 2.491905 3.425430 2.708255 0.000000 6 H 2.134474 2.723055 3.717806 3.071934 1.089637 7 H 2.125062 3.428589 4.234863 3.689329 1.089662 8 H 2.132775 2.706688 3.688235 2.463389 1.090416 9 C 1.514280 2.491924 2.708453 3.425448 2.475242 10 H 2.132777 2.706477 2.463368 3.688189 3.418252 11 H 2.125056 3.428593 3.689337 4.234859 2.685060 12 H 2.134475 2.723311 3.072568 3.717909 2.700556 13 C 1.512032 2.457193 2.646538 2.646712 2.471263 14 H 2.133505 2.674869 2.986676 2.396111 2.691658 15 H 2.124968 3.404663 3.643883 3.643863 2.685720 16 H 2.133501 2.675142 2.396227 2.987359 3.416836 17 C 2.471596 1.459929 2.106719 2.106698 2.942016 18 N 3.476025 2.619401 3.173978 3.173964 3.678923 6 7 8 9 10 6 H 0.000000 7 H 1.787938 0.000000 8 H 1.788866 1.786952 0.000000 9 C 2.700789 2.684823 3.418248 0.000000 10 H 3.696011 3.675344 4.240160 1.090417 0.000000 11 H 3.033206 2.432710 3.675379 1.089661 1.786953 12 H 2.466961 3.032482 3.695967 1.089635 1.788855 13 C 3.415410 2.686966 2.685902 2.471255 2.686134 14 H 3.684420 3.030391 2.444350 3.416834 3.682989 15 H 3.680245 2.439701 3.020588 2.685976 3.021351 16 H 4.241498 3.679053 3.682956 2.691382 2.444308 17 C 2.585395 3.932826 3.283359 2.941854 3.282712 18 N 3.006295 4.615730 4.060228 3.678667 4.059381 11 12 13 14 15 11 H 0.000000 12 H 1.787948 0.000000 13 C 2.686704 3.415406 0.000000 14 H 3.679001 4.241501 1.090337 0.000000 15 H 2.439700 3.680308 1.089622 1.785256 0.000000 16 H 3.029604 3.684341 1.090336 1.789918 1.785260 17 C 3.932859 2.585478 3.771519 4.035024 4.580406 18 N 4.615768 3.006219 4.868408 5.150706 5.600407 16 17 18 16 H 0.000000 17 C 4.035117 0.000000 18 N 5.150715 1.159603 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666614 -0.018293 0.000002 2 6 0 -0.468121 1.001522 -0.000071 3 1 0 -0.353936 1.628780 -0.888595 4 1 0 -0.353953 1.628884 0.888383 5 6 0 0.586059 -0.886852 1.237805 6 1 0 -0.362236 -1.423536 1.233994 7 1 0 1.417803 -1.590493 1.216468 8 1 0 0.656416 -0.250012 2.120127 9 6 0 0.585811 -0.887350 -1.237437 10 1 0 0.655462 -0.250811 -2.120033 11 1 0 1.417865 -1.590626 -1.216242 12 1 0 -0.362262 -1.424418 -1.232967 13 6 0 1.975059 0.739476 -0.000290 14 1 0 2.027072 1.360496 0.894396 15 1 0 2.791278 0.017629 0.000059 16 1 0 2.027126 1.359703 -0.895522 17 6 0 -1.776739 0.354288 -0.000021 18 7 0 -2.805621 -0.180578 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4758205 1.7563257 1.7396247 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8942502238 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000004 0.000429 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763351 A.U. after 10 cycles NFock= 10 Conv=0.38D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000164001 -0.000186513 0.000321420 2 6 0.000035205 0.000166241 -0.000291672 3 1 0.000027848 -0.000021493 0.000071662 4 1 0.000025401 -0.000050448 0.000055143 5 6 -0.000040124 0.000170119 -0.000053698 6 1 0.000018951 0.000006375 0.000006182 7 1 -0.000013962 -0.000007745 0.000036690 8 1 -0.000013353 -0.000014198 -0.000020124 9 6 -0.000039683 -0.000037266 -0.000175529 10 1 -0.000014771 0.000023756 0.000002954 11 1 -0.000012518 -0.000028680 0.000025661 12 1 0.000019334 -0.000008089 -0.000002600 13 6 0.000247325 -0.000002678 0.000003964 14 1 -0.000011179 -0.000014514 -0.000016393 15 1 -0.000050653 -0.000014394 0.000026725 16 1 -0.000011430 0.000021524 0.000003125 17 6 -0.000012647 -0.000001207 0.000007100 18 7 0.000010258 -0.000000791 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321420 RMS 0.000089304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200899 RMS 0.000042953 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.94D-06 DEPred=-3.71D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-03 DXNew= 8.4853D-01 2.0163D-02 Trust test= 1.06D+00 RLast= 6.72D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00762 0.00766 0.00766 0.00766 0.04949 Eigenvalues --- 0.05044 0.05161 0.05336 0.05482 0.05872 Eigenvalues --- 0.06121 0.06161 0.06164 0.06217 0.06237 Eigenvalues --- 0.06244 0.06423 0.14486 0.14767 0.14981 Eigenvalues --- 0.15670 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16095 0.16296 Eigenvalues --- 0.22061 0.27959 0.33903 0.35487 0.35740 Eigenvalues --- 0.37150 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37397 Eigenvalues --- 0.38582 0.41877 1.36944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.96607757D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04841 -0.04382 -0.00458 Iteration 1 RMS(Cart)= 0.00024122 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88308 0.00020 0.00016 0.00072 0.00088 2.88397 R2 2.86157 -0.00016 0.00002 -0.00044 -0.00042 2.86115 R3 2.86157 -0.00016 0.00002 -0.00044 -0.00042 2.86115 R4 2.85733 -0.00017 -0.00001 -0.00050 -0.00051 2.85681 R5 2.06661 -0.00003 -0.00004 -0.00010 -0.00015 2.06646 R6 2.06661 -0.00003 -0.00004 -0.00010 -0.00015 2.06646 R7 2.75887 0.00000 0.00001 -0.00002 -0.00001 2.75886 R8 2.05912 0.00002 -0.00005 0.00003 -0.00002 2.05910 R9 2.05916 0.00004 -0.00004 0.00009 0.00005 2.05921 R10 2.06059 0.00003 -0.00004 0.00006 0.00001 2.06060 R11 2.06059 0.00003 -0.00005 0.00006 0.00001 2.06060 R12 2.05916 0.00004 -0.00004 0.00009 0.00005 2.05921 R13 2.05911 0.00002 -0.00005 0.00003 -0.00002 2.05910 R14 2.06044 0.00002 -0.00004 0.00005 0.00000 2.06044 R15 2.05909 0.00005 -0.00004 0.00011 0.00006 2.05915 R16 2.06044 0.00002 -0.00004 0.00005 0.00000 2.06044 R17 2.19133 0.00001 -0.00002 0.00000 -0.00002 2.19131 A1 1.92184 -0.00001 -0.00002 -0.00011 -0.00014 1.92170 A2 1.92186 -0.00001 -0.00002 -0.00012 -0.00015 1.92171 A3 1.88455 0.00000 -0.00001 -0.00005 -0.00006 1.88449 A4 1.91342 0.00001 0.00001 0.00016 0.00018 1.91360 A5 1.91096 0.00000 0.00002 0.00006 0.00008 1.91104 A6 1.91096 0.00000 0.00002 0.00006 0.00008 1.91104 A7 1.88155 -0.00006 0.00002 -0.00035 -0.00033 1.88122 A8 1.88155 -0.00006 0.00002 -0.00035 -0.00033 1.88122 A9 1.95017 0.00000 -0.00011 -0.00013 -0.00024 1.94993 A10 1.89666 0.00008 -0.00004 0.00072 0.00068 1.89733 A11 1.92613 0.00002 0.00006 0.00005 0.00011 1.92624 A12 1.92610 0.00002 0.00006 0.00007 0.00013 1.92623 A13 1.90281 -0.00001 0.00003 -0.00003 0.00000 1.90281 A14 1.88996 -0.00002 0.00001 -0.00012 -0.00011 1.88985 A15 1.89970 0.00001 0.00001 0.00006 0.00007 1.89977 A16 1.92429 0.00001 -0.00002 -0.00003 -0.00004 1.92424 A17 1.92478 0.00001 -0.00001 0.00008 0.00007 1.92485 A18 1.92168 0.00000 -0.00002 0.00002 0.00001 1.92169 A19 1.89970 0.00001 0.00001 0.00006 0.00007 1.89977 A20 1.88995 -0.00001 0.00001 -0.00012 -0.00011 1.88984 A21 1.90281 -0.00001 0.00003 -0.00003 0.00000 1.90281 A22 1.92168 0.00000 -0.00002 0.00002 0.00000 1.92169 A23 1.92477 0.00001 -0.00001 0.00009 0.00008 1.92484 A24 1.92431 0.00000 -0.00002 -0.00003 -0.00005 1.92425 A25 1.90346 0.00000 0.00003 -0.00002 0.00001 1.90347 A26 1.89254 0.00006 -0.00003 0.00037 0.00034 1.89288 A27 1.90346 0.00000 0.00003 -0.00002 0.00001 1.90347 A28 1.91912 -0.00002 -0.00002 -0.00013 -0.00015 1.91898 A29 1.92566 0.00000 0.00000 -0.00006 -0.00006 1.92560 A30 1.91913 -0.00002 -0.00002 -0.00013 -0.00015 1.91898 A31 3.12403 0.00000 -0.00004 -0.00011 -0.00015 3.12389 A32 3.15150 0.00000 0.00003 0.00001 0.00004 3.15155 D1 3.10774 0.00001 0.00000 0.00027 0.00027 3.10801 D2 1.06312 -0.00002 0.00003 -0.00020 -0.00018 1.06295 D3 -1.05614 0.00000 0.00001 0.00002 0.00003 -1.05611 D4 -1.06349 0.00002 -0.00001 0.00032 0.00031 -1.06318 D5 -3.10810 -0.00001 0.00002 -0.00016 -0.00014 -3.10824 D6 1.05582 0.00000 0.00000 0.00007 0.00007 1.05589 D7 1.02213 0.00002 -0.00001 0.00029 0.00029 1.02241 D8 -1.02249 -0.00002 0.00002 -0.00018 -0.00016 -1.02265 D9 3.14143 0.00000 0.00001 0.00004 0.00005 3.14148 D10 1.06496 0.00000 -0.00003 -0.00005 -0.00008 1.06487 D11 -3.12431 -0.00001 -0.00003 -0.00017 -0.00020 -3.12452 D12 -1.03534 -0.00001 -0.00004 -0.00018 -0.00022 -1.03555 D13 -1.05205 0.00001 0.00000 0.00007 0.00007 -1.05198 D14 1.04186 0.00000 0.00000 -0.00005 -0.00004 1.04182 D15 3.13084 0.00000 0.00000 -0.00005 -0.00006 3.13078 D16 3.13443 0.00000 -0.00005 -0.00014 -0.00019 3.13424 D17 -1.05485 -0.00001 -0.00005 -0.00026 -0.00031 -1.05515 D18 1.03413 -0.00001 -0.00005 -0.00027 -0.00032 1.03381 D19 1.03484 0.00001 0.00004 0.00029 0.00034 1.03517 D20 3.12381 0.00001 0.00004 0.00029 0.00032 3.12414 D21 -1.06544 0.00000 0.00003 0.00017 0.00020 -1.06524 D22 -3.13135 0.00000 0.00001 0.00018 0.00019 -3.13116 D23 -1.04238 0.00000 0.00000 0.00017 0.00018 -1.04220 D24 1.05156 -0.00001 0.00000 0.00005 0.00005 1.05161 D25 -1.03464 0.00001 0.00006 0.00039 0.00045 -1.03419 D26 1.05433 0.00001 0.00005 0.00038 0.00044 1.05477 D27 -3.13492 0.00000 0.00005 0.00026 0.00031 -3.13461 D28 1.05172 0.00000 0.00002 0.00002 0.00004 1.05177 D29 3.14130 0.00000 0.00000 0.00007 0.00007 3.14138 D30 -1.05230 0.00000 -0.00001 0.00012 0.00010 -1.05219 D31 -1.04075 0.00000 0.00004 0.00015 0.00020 -1.04056 D32 1.04883 0.00001 0.00002 0.00020 0.00023 1.04905 D33 3.13841 0.00001 0.00001 0.00025 0.00026 3.13867 D34 -3.13897 -0.00001 0.00000 -0.00012 -0.00012 -3.13909 D35 -1.04939 -0.00001 -0.00002 -0.00007 -0.00009 -1.04948 D36 1.04020 0.00000 -0.00004 -0.00003 -0.00006 1.04014 Item Value Threshold Converged? Maximum Force 0.000201 0.000015 NO RMS Force 0.000043 0.000010 NO Maximum Displacement 0.000691 0.000060 NO RMS Displacement 0.000241 0.000040 NO Predicted change in Energy=-3.032909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.643646 0.565845 0.014179 2 6 0 1.156882 1.284755 -1.230342 3 1 0 0.757684 2.302718 -1.216547 4 1 0 0.758541 0.763597 -2.105280 5 6 0 1.128337 -0.868500 0.023723 6 1 0 2.217756 -0.875131 0.044010 7 1 0 0.731550 -1.357456 0.913049 8 1 0 0.763868 -1.369492 -0.873600 9 6 0 1.127405 1.274811 1.261459 10 1 0 0.762600 2.302292 1.246555 11 1 0 0.730309 0.748903 2.129304 12 1 0 2.216818 1.260933 1.277947 13 6 0 -0.867466 0.587500 -0.024450 14 1 0 -1.208083 0.073234 -0.923531 15 1 0 -1.242517 0.075560 0.861329 16 1 0 -1.208760 1.623040 -0.028106 17 6 0 2.615852 1.311743 -1.275679 18 7 0 3.775296 1.321431 -1.291386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526130 0.000000 3 H 2.131763 1.093525 0.000000 4 H 2.131762 1.093525 1.777284 0.000000 5 C 1.514055 2.491987 3.425241 2.707978 0.000000 6 H 2.134273 2.722964 3.717463 3.071512 1.089628 7 H 2.124802 3.428748 4.234706 3.689161 1.089687 8 H 2.132636 2.706798 3.688194 2.463156 1.090422 9 C 1.514055 2.491995 2.708099 3.425249 2.475030 10 H 2.132639 2.706632 2.463107 3.688142 3.418040 11 H 2.124800 3.428749 3.689147 4.234703 2.684750 12 H 2.134275 2.723150 3.071953 3.717545 2.700436 13 C 1.511761 2.457300 2.646540 2.646651 2.470928 14 H 2.133276 2.674879 2.986753 2.395984 2.691284 15 H 2.125007 3.405048 3.643981 3.643953 2.685848 16 H 2.133274 2.675083 2.396092 2.987234 3.416501 17 C 2.471779 1.459924 2.106732 2.106729 2.941871 18 N 3.476009 2.619382 3.174037 3.174021 3.678546 6 7 8 9 10 6 H 0.000000 7 H 1.787924 0.000000 8 H 1.788907 1.786982 0.000000 9 C 2.700611 2.684571 3.418037 0.000000 10 H 3.695890 3.675044 4.239936 1.090422 0.000000 11 H 3.032891 2.432288 3.675072 1.089687 1.786982 12 H 2.466855 3.032349 3.695857 1.089627 1.788900 13 C 3.415050 2.686748 2.685540 2.470924 2.685717 14 H 3.684006 3.030195 2.443879 3.416501 3.682603 15 H 3.680395 2.439908 3.020552 2.686045 3.021130 16 H 4.241116 3.678850 3.682577 2.691079 2.443850 17 C 2.585048 3.932652 3.283372 2.941753 3.282895 18 N 3.005677 4.615231 4.060087 3.678386 4.059504 11 12 13 14 15 11 H 0.000000 12 H 1.787930 0.000000 13 C 2.686557 3.415049 0.000000 14 H 3.678817 4.241119 1.090338 0.000000 15 H 2.439917 3.680446 1.089656 1.785194 0.000000 16 H 3.029607 3.683950 1.090338 1.789884 1.785196 17 C 3.932680 2.585115 3.771420 4.034897 4.580607 18 N 4.615284 3.005659 4.868164 5.150474 5.600431 16 17 18 16 H 0.000000 17 C 4.034973 0.000000 18 N 5.150501 1.159590 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666762 -0.018402 0.000001 2 6 0 -0.468244 1.001811 -0.000004 3 1 0 -0.353857 1.628736 -0.888642 4 1 0 -0.353870 1.628729 0.888642 5 6 0 0.585952 -0.886845 1.237595 6 1 0 -0.362448 -1.423326 1.233710 7 1 0 1.417537 -1.590709 1.216132 8 1 0 0.656511 -0.250115 2.119987 9 6 0 0.585790 -0.887056 -1.237435 10 1 0 0.655840 -0.250437 -2.119949 11 1 0 1.417606 -1.590652 -1.216156 12 1 0 -0.362443 -1.423826 -1.233145 13 6 0 1.974985 0.739209 -0.000153 14 1 0 2.027001 1.360099 0.894625 15 1 0 2.791464 0.017606 0.000072 16 1 0 2.027064 1.359620 -0.895259 17 6 0 -1.776748 0.354359 -0.000011 18 7 0 -2.805450 -0.180826 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4763744 1.7564628 1.7397462 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9049323208 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000008 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763754 A.U. after 8 cycles NFock= 8 Conv=0.92D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000065766 -0.000069421 0.000120412 2 6 0.000032661 0.000049829 -0.000085320 3 1 0.000003971 0.000011140 0.000028158 4 1 0.000003962 -0.000029569 0.000004514 5 6 -0.000025851 0.000093892 -0.000011747 6 1 0.000025032 -0.000005927 0.000002922 7 1 -0.000004546 -0.000019388 0.000019858 8 1 -0.000007274 -0.000015344 -0.000015653 9 6 -0.000025566 -0.000036578 -0.000087408 10 1 -0.000008363 0.000020825 0.000005883 11 1 -0.000003576 -0.000008154 0.000026907 12 1 0.000025127 0.000000901 0.000006270 13 6 0.000116802 0.000007574 -0.000012894 14 1 -0.000018036 -0.000011535 -0.000018413 15 1 -0.000017226 -0.000011519 0.000021209 16 1 -0.000018117 0.000021673 -0.000000273 17 6 -0.000056124 -0.000001159 -0.000000548 18 7 0.000042890 0.000002759 -0.000003877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120412 RMS 0.000038714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070631 RMS 0.000017976 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.03D-07 DEPred=-3.03D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.06D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00755 0.00766 0.00766 0.00766 0.04898 Eigenvalues --- 0.05042 0.05047 0.05337 0.05429 0.05876 Eigenvalues --- 0.06082 0.06125 0.06161 0.06210 0.06215 Eigenvalues --- 0.06238 0.06247 0.12688 0.14489 0.14821 Eigenvalues --- 0.15431 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.16110 0.17038 Eigenvalues --- 0.22353 0.26714 0.32529 0.35375 0.35740 Eigenvalues --- 0.37104 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.37358 Eigenvalues --- 0.37932 0.40133 1.37507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.01377242D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51397 -0.52987 0.00893 0.00697 Iteration 1 RMS(Cart)= 0.00013492 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88397 0.00007 0.00035 0.00013 0.00048 2.88445 R2 2.86115 -0.00005 -0.00023 -0.00003 -0.00026 2.86089 R3 2.86115 -0.00005 -0.00023 -0.00003 -0.00026 2.86089 R4 2.85681 -0.00006 -0.00026 -0.00006 -0.00032 2.85649 R5 2.06646 0.00001 -0.00005 0.00004 -0.00001 2.06645 R6 2.06646 0.00001 -0.00005 0.00004 -0.00001 2.06645 R7 2.75886 -0.00001 -0.00005 0.00000 -0.00005 2.75881 R8 2.05910 0.00002 0.00002 0.00004 0.00006 2.05916 R9 2.05921 0.00003 0.00005 0.00003 0.00008 2.05929 R10 2.06060 0.00002 0.00003 0.00002 0.00005 2.06065 R11 2.06060 0.00002 0.00003 0.00002 0.00005 2.06065 R12 2.05921 0.00003 0.00005 0.00003 0.00008 2.05929 R13 2.05910 0.00002 0.00002 0.00004 0.00006 2.05916 R14 2.06044 0.00003 0.00003 0.00004 0.00007 2.06051 R15 2.05915 0.00003 0.00006 0.00003 0.00008 2.05924 R16 2.06044 0.00003 0.00003 0.00004 0.00007 2.06051 R17 2.19131 0.00004 0.00000 0.00003 0.00003 2.19134 A1 1.92170 0.00000 -0.00008 0.00001 -0.00007 1.92164 A2 1.92171 0.00000 -0.00008 0.00001 -0.00007 1.92164 A3 1.88449 -0.00001 -0.00003 -0.00013 -0.00015 1.88433 A4 1.91360 0.00000 0.00008 -0.00001 0.00007 1.91367 A5 1.91104 0.00000 0.00005 0.00006 0.00011 1.91115 A6 1.91104 0.00000 0.00005 0.00006 0.00011 1.91115 A7 1.88122 -0.00003 -0.00016 -0.00007 -0.00023 1.88099 A8 1.88122 -0.00003 -0.00016 -0.00007 -0.00023 1.88099 A9 1.94993 0.00002 -0.00011 0.00008 -0.00003 1.94990 A10 1.89733 0.00003 0.00040 0.00004 0.00044 1.89777 A11 1.92624 0.00000 0.00001 0.00001 0.00003 1.92626 A12 1.92623 0.00000 0.00003 0.00000 0.00002 1.92625 A13 1.90281 0.00001 -0.00001 0.00009 0.00008 1.90289 A14 1.88985 0.00001 -0.00006 0.00015 0.00009 1.88994 A15 1.89977 0.00000 0.00004 0.00002 0.00006 1.89983 A16 1.92424 -0.00001 -0.00002 -0.00009 -0.00011 1.92414 A17 1.92485 0.00000 0.00003 -0.00006 -0.00003 1.92482 A18 1.92169 -0.00001 0.00001 -0.00010 -0.00009 1.92160 A19 1.89977 0.00000 0.00004 0.00002 0.00006 1.89983 A20 1.88984 0.00001 -0.00006 0.00015 0.00009 1.88994 A21 1.90281 0.00001 -0.00001 0.00009 0.00008 1.90289 A22 1.92169 -0.00001 0.00001 -0.00010 -0.00009 1.92160 A23 1.92484 0.00000 0.00004 -0.00006 -0.00002 1.92482 A24 1.92425 -0.00001 -0.00002 -0.00009 -0.00011 1.92414 A25 1.90347 0.00001 0.00001 0.00012 0.00013 1.90360 A26 1.89288 0.00001 0.00019 -0.00011 0.00008 1.89296 A27 1.90347 0.00001 0.00001 0.00012 0.00013 1.90360 A28 1.91898 -0.00001 -0.00008 -0.00004 -0.00011 1.91886 A29 1.92560 -0.00001 -0.00004 -0.00006 -0.00010 1.92550 A30 1.91898 -0.00001 -0.00008 -0.00004 -0.00012 1.91887 A31 3.12389 0.00001 -0.00002 0.00017 0.00015 3.12404 A32 3.15155 0.00000 -0.00001 -0.00004 -0.00005 3.15150 D1 3.10801 0.00001 0.00018 0.00000 0.00018 3.10819 D2 1.06295 0.00000 -0.00012 0.00003 -0.00009 1.06285 D3 -1.05611 0.00000 0.00002 0.00003 0.00005 -1.05607 D4 -1.06318 0.00000 0.00018 0.00001 0.00019 -1.06299 D5 -3.10824 -0.00001 -0.00012 0.00003 -0.00009 -3.10833 D6 1.05589 0.00000 0.00002 0.00003 0.00005 1.05594 D7 1.02241 0.00001 0.00018 0.00001 0.00018 1.02260 D8 -1.02265 -0.00001 -0.00012 0.00003 -0.00009 -1.02274 D9 3.14148 0.00000 0.00002 0.00003 0.00005 3.14153 D10 1.06487 0.00000 -0.00004 0.00004 0.00000 1.06487 D11 -3.12452 0.00000 -0.00010 0.00008 -0.00003 -3.12454 D12 -1.03555 0.00000 -0.00010 0.00006 -0.00005 -1.03560 D13 -1.05198 0.00000 0.00005 0.00002 0.00008 -1.05190 D14 1.04182 0.00000 -0.00001 0.00006 0.00005 1.04187 D15 3.13078 0.00000 -0.00001 0.00004 0.00003 3.13081 D16 3.13424 0.00000 -0.00009 -0.00007 -0.00016 3.13407 D17 -1.05515 0.00000 -0.00015 -0.00004 -0.00019 -1.05534 D18 1.03381 -0.00001 -0.00015 -0.00006 -0.00021 1.03360 D19 1.03517 0.00000 0.00017 0.00003 0.00019 1.03537 D20 3.12414 0.00000 0.00017 0.00001 0.00017 3.12431 D21 -1.06524 0.00000 0.00010 0.00004 0.00014 -1.06511 D22 -3.13116 0.00000 0.00007 0.00004 0.00011 -3.13105 D23 -1.04220 0.00000 0.00007 0.00002 0.00009 -1.04211 D24 1.05161 0.00000 0.00001 0.00005 0.00006 1.05167 D25 -1.03419 0.00001 0.00022 0.00014 0.00036 -1.03384 D26 1.05477 0.00001 0.00022 0.00012 0.00033 1.05511 D27 -3.13461 0.00000 0.00015 0.00015 0.00030 -3.13431 D28 1.05177 0.00000 0.00001 0.00008 0.00010 1.05186 D29 3.14138 0.00000 0.00004 0.00004 0.00008 3.14146 D30 -1.05219 0.00000 0.00006 0.00001 0.00006 -1.05213 D31 -1.04056 0.00000 0.00009 0.00011 0.00021 -1.04035 D32 1.04905 0.00000 0.00012 0.00007 0.00019 1.04924 D33 3.13867 0.00000 0.00014 0.00004 0.00017 3.13884 D34 -3.13909 0.00000 -0.00007 0.00006 -0.00001 -3.13910 D35 -1.04948 0.00000 -0.00005 0.00002 -0.00003 -1.04951 D36 1.04014 0.00000 -0.00003 -0.00002 -0.00005 1.04009 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.000468 0.000060 NO RMS Displacement 0.000135 0.000040 NO Predicted change in Energy=-7.665282D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.643596 0.565772 0.014314 2 6 0 1.156912 1.284810 -1.230412 3 1 0 0.757747 2.302775 -1.216300 4 1 0 0.758534 0.763441 -2.105198 5 6 0 1.128294 -0.868427 0.023764 6 1 0 2.217746 -0.875108 0.044028 7 1 0 0.731596 -1.357542 0.913092 8 1 0 0.763804 -1.369462 -0.873562 9 6 0 1.127354 1.274742 1.261427 10 1 0 0.762397 2.302200 1.246635 11 1 0 0.730469 0.748816 2.129409 12 1 0 2.216803 1.261038 1.277879 13 6 0 -0.867340 0.587533 -0.024510 14 1 0 -1.208021 0.073215 -0.923584 15 1 0 -1.242644 0.075683 0.861268 16 1 0 -1.208704 1.623089 -0.028276 17 6 0 2.615860 1.311727 -1.275748 18 7 0 3.775316 1.321481 -1.291590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526385 0.000000 3 H 2.131811 1.093519 0.000000 4 H 2.131810 1.093519 1.777552 0.000000 5 C 1.513918 2.492028 3.425140 2.707802 0.000000 6 H 2.134237 2.723016 3.717387 3.071371 1.089661 7 H 2.124779 3.428925 4.234727 3.689088 1.089728 8 H 2.132582 2.706850 3.688202 2.462972 1.090451 9 C 1.513919 2.492034 2.707876 3.425146 2.474870 10 H 2.132584 2.706748 2.462939 3.688168 3.417919 11 H 2.124778 3.428927 3.689078 4.234726 2.684676 12 H 2.134238 2.723134 3.071643 3.717441 2.700422 13 C 1.511591 2.457232 2.646380 2.646445 2.470770 14 H 2.133249 2.674886 2.986782 2.395822 2.691194 15 H 2.124952 3.405141 3.643870 3.643850 2.685909 16 H 2.133248 2.675014 2.395892 2.987076 3.416419 17 C 2.471949 1.459900 2.106726 2.106720 2.941879 18 N 3.476227 2.619375 3.174008 3.174011 3.678665 6 7 8 9 10 6 H 0.000000 7 H 1.787919 0.000000 8 H 1.788940 1.786984 0.000000 9 C 2.700531 2.684563 3.417918 0.000000 10 H 3.695889 3.675040 4.239852 1.090451 0.000000 11 H 3.032810 2.432319 3.675058 1.089729 1.786984 12 H 2.466883 3.032470 3.695868 1.089660 1.788936 13 C 3.414934 2.686822 2.685395 2.470768 2.685505 14 H 3.683948 3.030274 2.443750 3.416418 3.682496 15 H 3.680514 2.440173 3.020582 2.686031 3.020940 16 H 4.241081 3.679008 3.682479 2.691067 2.443733 17 C 2.585064 3.932743 3.283389 2.941815 3.283105 18 N 3.005813 4.615411 4.060189 3.678558 4.059812 11 12 13 14 15 11 H 0.000000 12 H 1.787922 0.000000 13 C 2.686703 3.414933 0.000000 14 H 3.678987 4.241083 1.090376 0.000000 15 H 2.440178 3.680545 1.089700 1.785189 0.000000 16 H 3.029909 3.683914 1.090376 1.789884 1.785190 17 C 3.932768 2.585117 3.771304 4.034848 4.580688 18 N 4.615439 3.005792 4.868103 5.150461 5.600602 16 17 18 16 H 0.000000 17 C 4.034900 0.000000 18 N 5.150474 1.159605 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666894 -0.018493 0.000001 2 6 0 -0.468358 1.001827 -0.000031 3 1 0 -0.353892 1.628504 -0.888827 4 1 0 -0.353893 1.628558 0.888726 5 6 0 0.586032 -0.886811 1.237512 6 1 0 -0.362361 -1.423370 1.233662 7 1 0 1.417622 -1.590738 1.216199 8 1 0 0.656566 -0.250086 2.119945 9 6 0 0.585928 -0.887018 -1.237359 10 1 0 0.656142 -0.250416 -2.119907 11 1 0 1.417661 -1.590778 -1.216120 12 1 0 -0.362360 -1.423759 -1.233220 13 6 0 1.974811 0.739309 -0.000120 14 1 0 2.026845 1.360201 0.894701 15 1 0 2.791535 0.017915 0.000040 16 1 0 2.026882 1.359849 -0.895183 17 6 0 -1.776787 0.354275 -0.000005 18 7 0 -2.805539 -0.180845 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765499 1.7564475 1.7397041 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9063010789 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000005 -0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 8 cycles NFock= 8 Conv=0.53D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000832 -0.000001369 0.000002417 2 6 0.000015820 -0.000006625 0.000009967 3 1 -0.000002084 0.000005530 -0.000002035 4 1 -0.000002980 -0.000000899 -0.000005826 5 6 -0.000005096 0.000009896 0.000000052 6 1 0.000004593 0.000000103 -0.000000328 7 1 -0.000000730 -0.000002481 0.000001790 8 1 -0.000000047 -0.000004254 -0.000002670 9 6 -0.000004802 -0.000005052 -0.000008660 10 1 -0.000000625 0.000004247 0.000002599 11 1 -0.000000181 -0.000000720 0.000003002 12 1 0.000004628 0.000000710 -0.000000569 13 6 0.000002600 -0.000002256 0.000003985 14 1 -0.000000995 -0.000002050 -0.000001770 15 1 -0.000002716 -0.000001311 0.000003061 16 1 -0.000000993 0.000002549 0.000000218 17 6 -0.000015969 0.000004625 -0.000004980 18 7 0.000008745 -0.000000643 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015969 RMS 0.000004879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009187 RMS 0.000002532 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.72D-08 DEPred=-7.67D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.37D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00749 0.00766 0.00766 0.00766 0.04875 Eigenvalues --- 0.05041 0.05138 0.05338 0.05427 0.05878 Eigenvalues --- 0.06124 0.06159 0.06166 0.06214 0.06237 Eigenvalues --- 0.06245 0.06268 0.12834 0.14489 0.14834 Eigenvalues --- 0.15384 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16051 0.16126 0.16964 Eigenvalues --- 0.21759 0.25920 0.32513 0.35401 0.35740 Eigenvalues --- 0.36475 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37299 Eigenvalues --- 0.37574 0.38872 1.36413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01982 -0.01718 -0.00974 0.00670 0.00040 Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88445 0.00000 -0.00001 0.00002 0.00001 2.88446 R2 2.86089 0.00000 -0.00001 -0.00001 -0.00002 2.86088 R3 2.86089 0.00000 -0.00001 -0.00001 -0.00002 2.86088 R4 2.85649 0.00000 -0.00001 0.00001 0.00000 2.85650 R5 2.06645 0.00001 0.00001 0.00001 0.00002 2.06647 R6 2.06645 0.00001 0.00001 0.00001 0.00002 2.06647 R7 2.75881 -0.00001 0.00000 -0.00002 -0.00002 2.75879 R8 2.05916 0.00000 0.00001 0.00001 0.00001 2.05917 R9 2.05929 0.00000 0.00001 0.00000 0.00001 2.05930 R10 2.06065 0.00000 0.00001 0.00000 0.00001 2.06067 R11 2.06065 0.00000 0.00001 0.00000 0.00001 2.06067 R12 2.05929 0.00000 0.00001 0.00000 0.00001 2.05930 R13 2.05916 0.00000 0.00001 0.00001 0.00001 2.05917 R14 2.06051 0.00000 0.00001 0.00000 0.00001 2.06052 R15 2.05924 0.00000 0.00001 0.00000 0.00001 2.05925 R16 2.06051 0.00000 0.00001 0.00000 0.00001 2.06052 R17 2.19134 0.00001 0.00000 0.00000 0.00001 2.19134 A1 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92163 A2 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92164 A3 1.88433 0.00000 0.00000 0.00002 0.00002 1.88435 A4 1.91367 0.00000 0.00000 -0.00001 0.00000 1.91367 A5 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A6 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A7 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88100 A8 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88099 A9 1.94990 0.00001 0.00002 0.00002 0.00003 1.94993 A10 1.89777 0.00000 0.00001 -0.00003 -0.00002 1.89775 A11 1.92626 0.00000 -0.00001 -0.00001 -0.00002 1.92625 A12 1.92625 0.00000 -0.00001 0.00000 -0.00001 1.92624 A13 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A14 1.88994 0.00000 0.00000 0.00001 0.00001 1.88994 A15 1.89983 0.00000 0.00000 0.00003 0.00003 1.89986 A16 1.92414 0.00000 0.00000 -0.00001 0.00000 1.92413 A17 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A18 1.92160 0.00000 0.00000 -0.00001 -0.00001 1.92159 A19 1.89983 0.00000 0.00000 0.00003 0.00003 1.89986 A20 1.88994 0.00000 0.00000 0.00001 0.00001 1.88994 A21 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A22 1.92160 0.00000 0.00000 -0.00001 -0.00001 1.92159 A23 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A24 1.92414 0.00000 0.00000 -0.00001 -0.00001 1.92414 A25 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A26 1.89296 0.00000 0.00001 0.00002 0.00002 1.89298 A27 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A28 1.91886 0.00000 0.00000 -0.00001 -0.00001 1.91886 A29 1.92550 0.00000 0.00000 0.00000 -0.00001 1.92549 A30 1.91887 0.00000 0.00000 -0.00001 -0.00001 1.91886 A31 3.12404 0.00000 0.00001 -0.00006 -0.00006 3.12398 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 3.10819 0.00000 0.00000 0.00001 0.00001 3.10820 D2 1.06285 0.00000 -0.00001 0.00003 0.00003 1.06288 D3 -1.05607 0.00000 0.00000 0.00002 0.00002 -1.05605 D4 -1.06299 0.00000 0.00001 -0.00001 0.00000 -1.06299 D5 -3.10833 0.00000 0.00000 0.00002 0.00001 -3.10831 D6 1.05594 0.00000 0.00000 0.00000 0.00000 1.05594 D7 1.02260 0.00000 0.00000 0.00000 0.00000 1.02260 D8 -1.02274 0.00000 0.00000 0.00003 0.00002 -1.02271 D9 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D10 1.06487 0.00000 0.00000 0.00001 0.00001 1.06489 D11 -3.12454 0.00000 0.00000 0.00001 0.00001 -3.12453 D12 -1.03560 0.00000 0.00000 0.00001 0.00001 -1.03559 D13 -1.05190 0.00000 0.00000 0.00003 0.00003 -1.05187 D14 1.04187 0.00000 0.00000 0.00002 0.00002 1.04189 D15 3.13081 0.00000 0.00000 0.00003 0.00003 3.13083 D16 3.13407 0.00000 0.00000 0.00003 0.00003 3.13411 D17 -1.05534 0.00000 0.00000 0.00003 0.00003 -1.05531 D18 1.03360 0.00000 0.00000 0.00003 0.00003 1.03363 D19 1.03537 0.00000 0.00000 0.00005 0.00004 1.03541 D20 3.12431 0.00000 0.00000 0.00005 0.00005 3.12435 D21 -1.06511 0.00000 0.00000 0.00004 0.00004 -1.06506 D22 -3.13105 0.00000 0.00000 0.00003 0.00003 -3.13102 D23 -1.04211 0.00000 0.00000 0.00003 0.00003 -1.04207 D24 1.05167 0.00000 0.00000 0.00003 0.00003 1.05170 D25 -1.03384 0.00000 0.00000 0.00003 0.00003 -1.03381 D26 1.05511 0.00000 0.00000 0.00003 0.00003 1.05513 D27 -3.13431 0.00000 0.00000 0.00002 0.00002 -3.13428 D28 1.05186 0.00000 0.00000 0.00003 0.00003 1.05189 D29 3.14146 0.00000 0.00000 0.00003 0.00003 3.14149 D30 -1.05213 0.00000 0.00000 0.00003 0.00004 -1.05209 D31 -1.04035 0.00000 0.00000 0.00002 0.00002 -1.04033 D32 1.04924 0.00000 0.00000 0.00003 0.00003 1.04927 D33 3.13884 0.00000 0.00000 0.00003 0.00003 3.13887 D34 -3.13910 0.00000 0.00000 0.00003 0.00003 -3.13907 D35 -1.04951 0.00000 0.00000 0.00003 0.00004 -1.04947 D36 1.04009 0.00000 0.00000 0.00004 0.00004 1.04013 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000076 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-1.119839D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.643590 0.565774 0.014315 2 6 0 1.156928 1.284816 -1.230408 3 1 0 0.757771 2.302793 -1.216300 4 1 0 0.758539 0.763463 -2.105211 5 6 0 1.128291 -0.868416 0.023765 6 1 0 2.217748 -0.875089 0.044059 7 1 0 0.731575 -1.357547 0.913083 8 1 0 0.763836 -1.369472 -0.873571 9 6 0 1.127346 1.274736 1.261423 10 1 0 0.762373 2.302196 1.246675 11 1 0 0.730492 0.748789 2.129412 12 1 0 2.216802 1.261056 1.277855 13 6 0 -0.867347 0.587527 -0.024503 14 1 0 -1.208029 0.073183 -0.923566 15 1 0 -1.242669 0.075704 0.861290 16 1 0 -1.208713 1.623087 -0.028303 17 6 0 2.615862 1.311740 -1.275773 18 7 0 3.775323 1.321443 -1.291608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526392 0.000000 3 H 2.131827 1.093527 0.000000 4 H 2.131826 1.093527 1.777554 0.000000 5 C 1.513910 2.492023 3.425144 2.707819 0.000000 6 H 2.134232 2.723012 3.717388 3.071401 1.089667 7 H 2.124780 3.428930 4.234743 3.689107 1.089733 8 H 2.132599 2.706862 3.688229 2.463002 1.090457 9 C 1.513911 2.492027 2.707877 3.425148 2.474853 10 H 2.132600 2.706784 2.462980 3.688204 3.417921 11 H 2.124779 3.428931 3.689101 4.234741 2.684650 12 H 2.134232 2.723101 3.071612 3.717427 2.700416 13 C 1.511592 2.457256 2.646418 2.646470 2.470763 14 H 2.133251 2.674926 2.986842 2.395864 2.691177 15 H 2.124973 3.405175 3.643908 3.643895 2.685938 16 H 2.133250 2.675022 2.395913 2.987069 3.416414 17 C 2.471973 1.459888 2.106710 2.106709 2.941896 18 N 3.476236 2.619366 3.174009 3.173999 3.678650 6 7 8 9 10 6 H 0.000000 7 H 1.787925 0.000000 8 H 1.788944 1.786985 0.000000 9 C 2.700499 2.684565 3.417919 0.000000 10 H 3.695881 3.675045 4.239881 1.090457 0.000000 11 H 3.032755 2.432306 3.675058 1.089733 1.786985 12 H 2.466853 3.032497 3.695865 1.089667 1.788941 13 C 3.414932 2.686808 2.685427 2.470761 2.685511 14 H 3.683947 3.030236 2.443768 3.416414 3.682517 15 H 3.680538 2.440192 3.020652 2.686030 3.020924 16 H 4.241080 3.679009 3.682504 2.691080 2.443755 17 C 2.585087 3.932776 3.283393 2.941839 3.283165 18 N 3.005794 4.615415 4.060152 3.678578 4.059880 11 12 13 14 15 11 H 0.000000 12 H 1.787928 0.000000 13 C 2.686717 3.414931 0.000000 14 H 3.678992 4.241081 1.090380 0.000000 15 H 2.440194 3.680561 1.089706 1.785194 0.000000 16 H 3.029959 3.683921 1.090380 1.789888 1.785195 17 C 3.932788 2.585118 3.771327 4.034875 4.580730 18 N 4.615443 3.005790 4.868118 5.150476 5.600632 16 17 18 16 H 0.000000 17 C 4.034910 0.000000 18 N 5.150490 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666901 -0.018489 0.000001 2 6 0 -0.468374 1.001816 0.000002 3 1 0 -0.353914 1.628542 -0.888769 4 1 0 -0.353921 1.628529 0.888785 5 6 0 0.586025 -0.886866 1.237460 6 1 0 -0.362361 -1.423449 1.233553 7 1 0 1.417632 -1.590780 1.216141 8 1 0 0.656517 -0.250201 2.119949 9 6 0 0.585951 -0.886953 -1.237393 10 1 0 0.656204 -0.250333 -2.119932 11 1 0 1.417667 -1.590741 -1.216165 12 1 0 -0.362356 -1.423675 -1.233300 13 6 0 1.974820 0.739309 -0.000067 14 1 0 2.026854 1.360139 0.894802 15 1 0 2.791562 0.017928 0.000035 16 1 0 2.026885 1.359922 -0.895086 17 6 0 -1.776802 0.354291 -0.000007 18 7 0 -2.805542 -0.180862 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765765 1.7564375 1.7396924 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058819645 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000003 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763832 A.U. after 7 cycles NFock= 7 Conv=0.47D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001492 -0.000000274 0.000000564 2 6 0.000000671 -0.000000389 0.000001718 3 1 -0.000002033 0.000000570 -0.000000585 4 1 -0.000001894 0.000000406 -0.000000815 5 6 0.000000083 0.000001731 0.000000534 6 1 0.000000333 -0.000000304 -0.000000339 7 1 0.000000395 -0.000000372 -0.000000167 8 1 0.000000260 -0.000000062 -0.000000230 9 6 0.000000107 -0.000001387 -0.000001305 10 1 -0.000000208 0.000000079 0.000000158 11 1 0.000000893 0.000000095 0.000000305 12 1 0.000000421 0.000000729 -0.000000067 13 6 -0.000001271 0.000000314 -0.000000468 14 1 -0.000000009 -0.000000565 0.000000563 15 1 0.000001242 -0.000000140 0.000000805 16 1 -0.000000042 -0.000000216 0.000000260 17 6 -0.000000630 -0.000001357 0.000000235 18 7 0.000000190 0.000001142 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001606 RMS 0.000000457 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.02D-09 DEPred=-1.12D-09 R= 9.06D-01 Trust test= 9.06D-01 RLast= 1.96D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00666 0.00760 0.00766 0.00766 0.04911 Eigenvalues --- 0.05046 0.05338 0.05423 0.05499 0.05889 Eigenvalues --- 0.06125 0.06159 0.06183 0.06203 0.06214 Eigenvalues --- 0.06237 0.06347 0.12878 0.14488 0.14958 Eigenvalues --- 0.15108 0.15859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16107 0.16173 0.17624 Eigenvalues --- 0.21863 0.27269 0.32329 0.35118 0.35497 Eigenvalues --- 0.35740 0.37179 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37252 0.37303 Eigenvalues --- 0.37800 0.39582 1.36024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97354 0.05201 -0.04217 0.01621 0.00042 Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R2 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R3 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R4 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R5 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R6 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R7 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R12 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R13 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R16 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92163 0.00000 0.00000 0.00000 0.00000 1.92163 A2 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A3 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A4 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A5 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A6 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A7 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A8 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A9 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A10 1.89775 0.00000 0.00000 -0.00001 -0.00001 1.89774 A11 1.92625 0.00000 0.00000 0.00001 0.00001 1.92625 A12 1.92624 0.00000 0.00000 0.00000 0.00000 1.92625 A13 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A14 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A15 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A16 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A17 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A18 1.92159 0.00000 0.00000 0.00000 0.00000 1.92158 A19 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A20 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A21 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A22 1.92159 0.00000 0.00000 0.00000 0.00000 1.92158 A23 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A24 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A25 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A26 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A27 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A28 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A29 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A30 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A31 3.12398 0.00000 0.00001 0.00002 0.00002 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 3.10820 0.00000 0.00000 0.00000 0.00000 3.10820 D2 1.06288 0.00000 0.00000 0.00002 0.00002 1.06290 D3 -1.05605 0.00000 0.00000 0.00001 0.00001 -1.05604 D4 -1.06299 0.00000 0.00000 0.00001 0.00001 -1.06299 D5 -3.10831 0.00000 0.00000 0.00002 0.00002 -3.10829 D6 1.05594 0.00000 0.00000 0.00002 0.00002 1.05596 D7 1.02260 0.00000 0.00000 0.00001 0.00001 1.02261 D8 -1.02271 0.00000 0.00000 0.00002 0.00002 -1.02269 D9 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D10 1.06489 0.00000 0.00000 0.00002 0.00002 1.06491 D11 -3.12453 0.00000 0.00000 0.00002 0.00002 -3.12451 D12 -1.03559 0.00000 0.00000 0.00002 0.00002 -1.03557 D13 -1.05187 0.00000 0.00000 0.00002 0.00002 -1.05185 D14 1.04189 0.00000 0.00000 0.00002 0.00002 1.04191 D15 3.13083 0.00000 0.00000 0.00002 0.00002 3.13085 D16 3.13411 0.00000 0.00000 0.00002 0.00002 3.13412 D17 -1.05531 0.00000 0.00000 0.00002 0.00002 -1.05529 D18 1.03363 0.00000 0.00000 0.00002 0.00002 1.03365 D19 1.03541 0.00000 0.00000 0.00002 0.00002 1.03543 D20 3.12435 0.00000 0.00000 0.00002 0.00002 3.12437 D21 -1.06506 0.00000 0.00000 0.00002 0.00002 -1.06504 D22 -3.13102 0.00000 0.00000 0.00003 0.00003 -3.13099 D23 -1.04207 0.00000 0.00000 0.00003 0.00002 -1.04205 D24 1.05170 0.00000 0.00000 0.00003 0.00003 1.05172 D25 -1.03381 0.00000 0.00000 0.00003 0.00003 -1.03378 D26 1.05513 0.00000 0.00000 0.00002 0.00002 1.05516 D27 -3.13428 0.00000 0.00000 0.00002 0.00003 -3.13426 D28 1.05189 0.00000 0.00000 0.00002 0.00003 1.05192 D29 3.14149 0.00000 0.00000 0.00003 0.00002 3.14152 D30 -1.05209 0.00000 0.00000 0.00003 0.00002 -1.05207 D31 -1.04033 0.00000 0.00000 0.00002 0.00003 -1.04030 D32 1.04927 0.00000 0.00000 0.00003 0.00003 1.04930 D33 3.13887 0.00000 0.00000 0.00003 0.00002 3.13890 D34 -3.13907 0.00000 0.00000 0.00002 0.00003 -3.13905 D35 -1.04947 0.00000 0.00000 0.00002 0.00002 -1.04945 D36 1.04013 0.00000 0.00000 0.00002 0.00002 1.04015 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000056 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-1.226268D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5139 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5139 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5116 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0935 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,17) 1.4599 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0904 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.1015 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1017 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.9654 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.6449 -DE/DX = 0.0 ! ! A5 A(5,1,13) 109.5007 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.5006 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7731 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.773 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.7228 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7333 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.3658 -DE/DX = 0.0 ! ! A12 A(4,2,17) 110.3657 -DE/DX = 0.0 ! ! A13 A(1,5,6) 109.0274 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.2858 -DE/DX = 0.0 ! ! A15 A(1,5,8) 108.8537 -DE/DX = 0.0 ! ! A16 A(6,5,7) 110.2447 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.2838 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.0988 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.8538 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.2857 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.0275 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.0988 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2835 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2449 -DE/DX = 0.0 ! ! A25 A(1,13,14) 109.0682 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.46 -DE/DX = 0.0 ! ! A27 A(1,13,16) 109.0681 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.9425 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.3226 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.9426 -DE/DX = 0.0 ! ! A31 L(2,17,18,6,-1) 178.9909 -DE/DX = 0.0 ! ! A32 L(2,17,18,6,-2) 180.5674 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.0868 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 60.8987 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) -60.5072 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.905 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -178.0931 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 60.501 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 58.5909 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) -58.5972 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) 179.9969 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 61.0135 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -179.0226 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -59.3349 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) -60.2679 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) 59.6959 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 179.3836 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) 179.5711 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) -60.4651 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) 59.2226 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 59.3247 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) 179.0123 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -61.0236 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) -179.394 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) -59.7064 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) 60.2577 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -59.233 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 60.4547 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -179.5812 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 60.2689 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) 179.9942 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -60.2804 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) -59.6064 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) 60.1189 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 179.8442 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -179.8555 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) -60.1302 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 59.5951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.643590 0.565774 0.014315 2 6 0 1.156928 1.284816 -1.230408 3 1 0 0.757771 2.302793 -1.216300 4 1 0 0.758539 0.763463 -2.105211 5 6 0 1.128291 -0.868416 0.023765 6 1 0 2.217748 -0.875089 0.044059 7 1 0 0.731575 -1.357547 0.913083 8 1 0 0.763836 -1.369472 -0.873571 9 6 0 1.127346 1.274736 1.261423 10 1 0 0.762373 2.302196 1.246675 11 1 0 0.730492 0.748789 2.129412 12 1 0 2.216802 1.261056 1.277855 13 6 0 -0.867347 0.587527 -0.024503 14 1 0 -1.208029 0.073183 -0.923566 15 1 0 -1.242669 0.075704 0.861290 16 1 0 -1.208713 1.623087 -0.028303 17 6 0 2.615862 1.311740 -1.275773 18 7 0 3.775323 1.321443 -1.291608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526392 0.000000 3 H 2.131827 1.093527 0.000000 4 H 2.131826 1.093527 1.777554 0.000000 5 C 1.513910 2.492023 3.425144 2.707819 0.000000 6 H 2.134232 2.723012 3.717388 3.071401 1.089667 7 H 2.124780 3.428930 4.234743 3.689107 1.089733 8 H 2.132599 2.706862 3.688229 2.463002 1.090457 9 C 1.513911 2.492027 2.707877 3.425148 2.474853 10 H 2.132600 2.706784 2.462980 3.688204 3.417921 11 H 2.124779 3.428931 3.689101 4.234741 2.684650 12 H 2.134232 2.723101 3.071612 3.717427 2.700416 13 C 1.511592 2.457256 2.646418 2.646470 2.470763 14 H 2.133251 2.674926 2.986842 2.395864 2.691177 15 H 2.124973 3.405175 3.643908 3.643895 2.685938 16 H 2.133250 2.675022 2.395913 2.987069 3.416414 17 C 2.471973 1.459888 2.106710 2.106709 2.941896 18 N 3.476236 2.619366 3.174009 3.173999 3.678650 6 7 8 9 10 6 H 0.000000 7 H 1.787925 0.000000 8 H 1.788944 1.786985 0.000000 9 C 2.700499 2.684565 3.417919 0.000000 10 H 3.695881 3.675045 4.239881 1.090457 0.000000 11 H 3.032755 2.432306 3.675058 1.089733 1.786985 12 H 2.466853 3.032497 3.695865 1.089667 1.788941 13 C 3.414932 2.686808 2.685427 2.470761 2.685511 14 H 3.683947 3.030236 2.443768 3.416414 3.682517 15 H 3.680538 2.440192 3.020652 2.686030 3.020924 16 H 4.241080 3.679009 3.682504 2.691080 2.443755 17 C 2.585087 3.932776 3.283393 2.941839 3.283165 18 N 3.005794 4.615415 4.060152 3.678578 4.059880 11 12 13 14 15 11 H 0.000000 12 H 1.787928 0.000000 13 C 2.686717 3.414931 0.000000 14 H 3.678992 4.241081 1.090380 0.000000 15 H 2.440194 3.680561 1.089706 1.785194 0.000000 16 H 3.029959 3.683921 1.090380 1.789888 1.785195 17 C 3.932788 2.585118 3.771327 4.034875 4.580730 18 N 4.615443 3.005790 4.868118 5.150476 5.600632 16 17 18 16 H 0.000000 17 C 4.034910 0.000000 18 N 5.150490 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666901 -0.018489 0.000001 2 6 0 -0.468374 1.001816 0.000002 3 1 0 -0.353914 1.628542 -0.888769 4 1 0 -0.353921 1.628529 0.888785 5 6 0 0.586025 -0.886866 1.237460 6 1 0 -0.362361 -1.423449 1.233553 7 1 0 1.417632 -1.590780 1.216141 8 1 0 0.656517 -0.250201 2.119949 9 6 0 0.585951 -0.886953 -1.237393 10 1 0 0.656204 -0.250333 -2.119932 11 1 0 1.417667 -1.590741 -1.216165 12 1 0 -0.362356 -1.423675 -1.233300 13 6 0 1.974820 0.739309 -0.000067 14 1 0 2.026854 1.360139 0.894802 15 1 0 2.791562 0.017928 0.000035 16 1 0 2.026885 1.359922 -0.895086 17 6 0 -1.776802 0.354291 -0.000007 18 7 0 -2.805542 -0.180862 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765765 1.7564375 1.7396924 ********************************************************************** 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 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25280 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30688 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20414 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67044 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853251 0.221244 -0.031022 -0.031022 0.229814 -0.027985 2 C 0.221244 5.056407 0.386243 0.386243 -0.042349 -0.006126 3 H -0.031022 0.386243 0.471655 -0.020930 0.003578 0.000103 4 H -0.031022 0.386243 -0.020930 0.471654 -0.002917 -0.000257 5 C 0.229814 -0.042349 0.003578 -0.002917 4.953241 0.387882 6 H -0.027985 -0.006126 0.000103 -0.000257 0.387882 0.469174 7 H -0.028147 0.003877 -0.000144 -0.000047 0.389953 -0.020524 8 H -0.029743 -0.001305 0.000016 0.003119 0.388589 -0.021642 9 C 0.229812 -0.042347 -0.002918 0.003578 -0.044243 -0.002684 10 H -0.029743 -0.001304 0.003119 0.000016 0.003663 0.000029 11 H -0.028147 0.003877 -0.000047 -0.000144 -0.003286 -0.000363 12 H -0.027984 -0.006126 -0.000257 0.000103 -0.002683 0.002661 13 C 0.234965 -0.045879 -0.002246 -0.002247 -0.043509 0.003515 14 H -0.028731 -0.003098 -0.000471 0.003455 -0.002932 0.000025 15 H -0.028042 0.003615 -0.000018 -0.000018 -0.003010 -0.000007 16 H -0.028731 -0.003099 0.003455 -0.000470 0.003738 -0.000174 17 C -0.037547 0.258836 -0.029258 -0.029257 -0.005726 0.009685 18 N -0.001096 -0.080165 -0.000374 -0.000374 -0.001584 0.002227 7 8 9 10 11 12 1 N -0.028147 -0.029743 0.229812 -0.029743 -0.028147 -0.027984 2 C 0.003877 -0.001305 -0.042347 -0.001304 0.003877 -0.006126 3 H -0.000144 0.000016 -0.002918 0.003119 -0.000047 -0.000257 4 H -0.000047 0.003119 0.003578 0.000016 -0.000144 0.000103 5 C 0.389953 0.388589 -0.044243 0.003663 -0.003286 -0.002683 6 H -0.020524 -0.021642 -0.002684 0.000029 -0.000363 0.002661 7 H 0.490776 -0.022774 -0.003285 0.000030 0.003275 -0.000364 8 H -0.022774 0.497750 0.003663 -0.000188 0.000030 0.000029 9 C -0.003285 0.003663 4.953240 0.388590 0.389953 0.387882 10 H 0.000030 -0.000188 0.388590 0.497748 -0.022774 -0.021642 11 H 0.003275 0.000030 0.389953 -0.022774 0.490778 -0.020525 12 H -0.000364 0.000029 0.387882 -0.021642 -0.020525 0.469173 13 C -0.002942 -0.002727 -0.043510 -0.002728 -0.002941 0.003515 14 H -0.000404 0.003106 0.003738 0.000011 0.000032 -0.000174 15 H 0.002966 -0.000379 -0.003011 -0.000379 0.002966 -0.000007 16 H 0.000032 0.000011 -0.002931 0.003107 -0.000405 0.000025 17 C 0.000176 -0.001203 -0.005725 -0.001204 0.000176 0.009684 18 N 0.000025 -0.000019 -0.001584 -0.000019 0.000025 0.002227 13 14 15 16 17 18 1 N 0.234965 -0.028731 -0.028042 -0.028731 -0.037547 -0.001096 2 C -0.045879 -0.003098 0.003615 -0.003099 0.258836 -0.080165 3 H -0.002246 -0.000471 -0.000018 0.003455 -0.029258 -0.000374 4 H -0.002247 0.003455 -0.000018 -0.000470 -0.029257 -0.000374 5 C -0.043509 -0.002932 -0.003010 0.003738 -0.005726 -0.001584 6 H 0.003515 0.000025 -0.000007 -0.000174 0.009685 0.002227 7 H -0.002942 -0.000404 0.002966 0.000032 0.000176 0.000025 8 H -0.002727 0.003106 -0.000379 0.000011 -0.001203 -0.000019 9 C -0.043510 0.003738 -0.003011 -0.002931 -0.005725 -0.001584 10 H -0.002728 0.000011 -0.000379 0.003107 -0.001204 -0.000019 11 H -0.002941 0.000032 0.002966 -0.000405 0.000176 0.000025 12 H 0.003515 -0.000174 -0.000007 0.000025 0.009684 0.002227 13 C 4.926305 0.389359 0.391931 0.389360 0.004182 -0.000043 14 H 0.389359 0.495962 -0.022245 -0.023096 0.000126 0.000001 15 H 0.391931 -0.022245 0.488265 -0.022245 -0.000216 0.000000 16 H 0.389360 -0.023096 -0.022245 0.495959 0.000126 0.000001 17 C 0.004182 0.000126 -0.000216 0.000126 4.680691 0.792321 18 N -0.000043 0.000001 0.000000 0.000001 0.792321 6.682903 Mulliken charges: 1 1 N -0.411145 2 C -0.088545 3 H 0.219514 4 H 0.219515 5 C -0.208219 6 H 0.204460 7 H 0.187521 8 H 0.183667 9 C -0.208217 10 H 0.183668 11 H 0.187520 12 H 0.204460 13 C -0.194361 14 H 0.185334 15 H 0.189833 16 H 0.185336 17 C 0.354131 18 N -0.394473 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411145 2 C 0.350484 5 C 0.367430 9 C 0.367431 13 C 0.366142 17 C 0.354131 18 N -0.394473 Electronic spatial extent (au): = 802.2007 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9023 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5058 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0477 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5352 XXY= 5.1575 XXZ= -0.0001 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2119 YYYY= -189.5972 ZZZZ= -178.0659 XXXY= -9.8146 XXXZ= -0.0007 YYYX= -3.1015 YYYZ= 0.0010 ZZZX= 0.0005 ZZZY= -0.0006 XXYY= -126.8887 XXZZ= -134.7300 YYZZ= -55.9447 XXYZ= -0.0004 YYXZ= 0.0002 ZZXY= -0.0608 N-N= 3.159058819645D+02 E-N=-1.330070743548D+03 KE= 3.033943393547D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\06 -Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultraf ine scf=conver=9\\[n(ch3)3ch2cn]+ optimisation\\1,1\N,0.6435902532,0.5 657742383,0.0143145126\C,1.1569281067,1.2848162954,-1.2304079486\H,0.7 577713711,2.3027930688,-1.2163002959\H,0.7585394596,0.7634633051,-2.10 52105726\C,1.1282905293,-0.8684156313,0.0237651152\H,2.2177482372,-0.8 750887476,0.0440594965\H,0.7315754274,-1.3575474075,0.9130825545\H,0.7 638359083,-1.3694720297,-0.8735710098\C,1.127345649,1.2747356622,1.261 4230853\H,0.7623726574,2.3021956673,1.2466754946\H,0.7304921921,0.7487 886419,2.1294123148\H,2.2168024894,1.2610555637,1.2778550641\C,-0.8673 469585,0.5875272908,-0.0245028179\H,-1.208028963,0.0731827492,-0.92356 61488\H,-1.2426694836,0.0757042805,0.8612897677\H,-1.208713339,1.62308 69643,-0.0283025392\C,2.6158623603,1.3117401892,-1.2757733996\N,3.7753 227931,1.3214432693,-1.2916084128\\Version=ES64L-G09RevD.01\State=1-A\ HF=-306.3937638\RMSD=4.670e-10\RMSF=8.012e-07\Dipole=-2.1531066,-0.356 8987,0.6162097\Quadrupole=-3.2870796,1.4829023,1.8041773,-0.7491932,1. 2934543,-0.2770789\PG=C01 [X(C5H11N2)]\\@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 21 minutes 25.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 15:06:24 2014.