Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69612/Gau-17264.inp -scrdir=/home/scan-user-1/run/69612/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17265. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3657077.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- CN1 --- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.42099 -2.87882 1.23254 H 4.51092 -2.88454 1.22373 H 3.05269 -1.85295 1.22242 H 3.05174 -3.39969 2.11594 C 1.40874 -3.59007 0.00001 H 1.05664 -2.55853 0.00019 H 1.05598 -4.10553 -0.89325 H 1.05599 -4.10584 0.89309 C 3.42137 -5.01342 -0.00018 H 3.0529 -5.51813 -0.89326 H 4.51127 -5.00204 -0.00015 H 3.05286 -5.51837 0.89276 N 2.91816 -3.59034 0. C 3.40786 -2.89709 -1.20021 H 4.47786 -2.89684 -1.20034 H 3.0512 -3.40145 -2.07389 C 2.89419 -1.44528 -1.19994 N 2.51174 -0.36434 -1.19974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.09 estimate D2E/DX2 ! ! R6 R(5,7) 1.09 estimate D2E/DX2 ! ! R7 R(5,8) 1.09 estimate D2E/DX2 ! ! R8 R(5,13) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.09 estimate D2E/DX2 ! ! R10 R(9,11) 1.09 estimate D2E/DX2 ! ! R11 R(9,12) 1.09 estimate D2E/DX2 ! ! R12 R(9,13) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0425 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0469 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.9079 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0478 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.8756 estimate D2E/DX2 ! ! A6 A(4,1,13) 108.8876 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0689 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0688 estimate D2E/DX2 ! ! A9 A(6,5,13) 108.8565 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0576 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.8777 estimate D2E/DX2 ! ! A12 A(8,5,13) 108.8776 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0524 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0246 estimate D2E/DX2 ! ! A15 A(10,9,13) 108.902 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0524 estimate D2E/DX2 ! ! A17 A(11,9,13) 108.8752 estimate D2E/DX2 ! ! A18 A(12,9,13) 108.902 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4536 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4794 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.4773 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.4839 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.4536 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.4795 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 L(14,17,18,3,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 179.9789 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 59.9692 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0497 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -60.0233 estimate D2E/DX2 ! ! D5 D(3,1,13,9) 179.9669 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 59.9481 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 59.9688 estimate D2E/DX2 ! ! D8 D(4,1,13,9) -60.041 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.9402 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 59.9902 estimate D2E/DX2 ! ! D11 D(6,5,13,9) 179.9972 estimate D2E/DX2 ! ! D12 D(6,5,13,14) -59.9958 estimate D2E/DX2 ! ! D13 D(7,5,13,1) 179.9906 estimate D2E/DX2 ! ! D14 D(7,5,13,9) -60.0024 estimate D2E/DX2 ! ! D15 D(7,5,13,14) 60.0047 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -60.0101 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 59.9969 estimate D2E/DX2 ! ! D18 D(8,5,13,14) -179.9961 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 179.9868 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 59.9956 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -59.9956 estimate D2E/DX2 ! ! D22 D(11,9,13,1) -60.0072 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -179.9985 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 60.0103 estimate D2E/DX2 ! ! D25 D(12,9,13,1) 59.9987 estimate D2E/DX2 ! ! D26 D(12,9,13,5) -59.9925 estimate D2E/DX2 ! ! D27 D(12,9,13,14) -179.9838 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 60.0106 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -179.9894 estimate D2E/DX2 ! ! D30 D(1,13,14,17) -59.9894 estimate D2E/DX2 ! ! D31 D(5,13,14,15) 179.982 estimate D2E/DX2 ! ! D32 D(5,13,14,16) -60.018 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 59.982 estimate D2E/DX2 ! ! D34 D(9,13,14,15) -60.0082 estimate D2E/DX2 ! ! D35 D(9,13,14,16) 59.9918 estimate D2E/DX2 ! ! D36 D(9,13,14,17) 179.9918 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 6 0 3.420986 -2.878823 1.232537 2 1 0 4.510924 -2.884537 1.223732 3 1 0 3.052695 -1.852953 1.222420 4 1 0 3.051742 -3.399686 2.115945 5 6 0 1.408736 -3.590066 0.000006 6 1 0 1.056643 -2.558529 0.000187 7 1 0 1.055980 -4.105528 -0.893250 8 1 0 1.055988 -4.105836 0.893087 9 6 0 3.421368 -5.013420 -0.000179 10 1 0 3.052901 -5.518128 -0.893264 11 1 0 4.511270 -5.002036 -0.000154 12 1 0 3.052863 -5.518367 0.892755 13 7 0 2.918164 -3.590336 0.000000 14 6 0 3.407857 -2.897086 -1.200210 15 1 0 4.477857 -2.896839 -1.200341 16 1 0 3.051200 -3.401446 -2.073890 17 6 0 2.894189 -1.445279 -1.199940 18 7 0 2.511739 -0.364342 -1.199738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089989 0.000000 3 H 1.090023 1.786225 0.000000 4 H 1.089977 1.786235 1.786273 0.000000 5 C 2.464579 3.408643 2.685974 2.685686 0.000000 6 H 2.685404 3.679049 2.444568 3.027276 1.089972 7 H 3.408376 4.231911 3.679270 3.679203 1.089974 8 H 2.685890 3.679331 3.028330 2.444803 1.089974 9 C 2.464973 2.686491 3.408698 2.686772 2.465081 10 H 3.408878 3.680123 4.231977 3.680100 2.686751 11 H 2.686313 2.445751 3.679518 3.029129 3.408721 12 H 2.686663 3.028621 3.680209 2.446427 2.686726 13 N 1.509380 2.128980 2.128593 2.128712 1.509428 14 C 2.432851 2.663158 2.661859 3.372879 2.432535 15 H 2.652583 2.424330 2.998426 3.644779 3.367625 16 H 3.367839 3.643117 3.641908 4.189836 2.652228 17 C 2.872196 3.249536 2.461534 3.852223 2.871681 18 N 3.614596 4.027571 2.894036 4.527546 3.614041 6 7 8 9 10 6 H 0.000000 7 H 1.786459 0.000000 8 H 1.786457 1.786337 0.000000 9 C 3.408580 2.686430 2.686383 0.000000 10 H 3.680017 2.446044 3.028742 1.090000 0.000000 11 H 4.231451 3.679725 3.679678 1.089961 1.786291 12 H 3.679975 3.028774 2.445967 1.089999 1.786019 13 N 2.128353 2.128626 2.128625 1.509431 2.128957 14 C 2.661538 2.661932 3.372575 2.432926 2.662719 15 H 3.641487 3.642043 4.189666 2.652635 2.999325 16 H 2.998427 2.422921 3.644172 2.652501 2.423680 17 C 2.460936 3.248076 3.852052 3.801181 4.087461 18 N 2.893368 4.026120 4.527461 4.886747 5.191174 11 12 13 14 15 11 H 0.000000 12 H 1.786291 0.000000 13 N 2.128587 2.128957 0.000000 14 C 2.662418 3.373076 1.470000 0.000000 15 H 2.423514 3.644732 2.086720 1.070000 0.000000 16 H 2.999012 3.644495 2.086720 1.070000 1.747303 17 C 4.087170 4.581986 2.457987 1.540000 2.148263 18 N 5.190889 5.588856 3.465774 2.686600 3.206113 16 17 18 16 H 0.000000 17 C 2.148263 0.000000 18 N 3.206113 1.146600 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5974429 1.7664829 1.7624912 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6683350491 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776588. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.714634341 A.U. after 13 cycles Convg = 0.9608D-08 -V/T = 2.0084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.59473 -14.43175 -10.40900 -10.36902 -10.36252 Alpha occ. eigenvalues -- -10.36200 -10.34052 -1.23893 -1.10764 -0.97727 Alpha occ. eigenvalues -- -0.94846 -0.94568 -0.83724 -0.74522 -0.73627 Alpha occ. eigenvalues -- -0.72893 -0.66720 -0.65678 -0.62076 -0.60926 Alpha occ. eigenvalues -- -0.60528 -0.59607 -0.59574 -0.59327 -0.51814 Alpha occ. eigenvalues -- -0.51085 -0.51049 Alpha virt. eigenvalues -- -0.16282 -0.12411 -0.10608 -0.07500 -0.07023 Alpha virt. eigenvalues -- -0.06661 -0.04474 -0.02222 -0.01546 -0.01413 Alpha virt. eigenvalues -- -0.01210 -0.00866 -0.00155 0.01985 0.03268 Alpha virt. eigenvalues -- 0.03950 0.04251 0.04895 0.29005 0.43238 Alpha virt. eigenvalues -- 0.43578 0.43903 0.45135 0.49918 0.51056 Alpha virt. eigenvalues -- 0.57936 0.58187 0.60413 0.63950 0.65857 Alpha virt. eigenvalues -- 0.72378 0.76432 0.76682 0.77525 0.83810 Alpha virt. eigenvalues -- 0.83866 0.84307 0.88431 0.89282 0.90634 Alpha virt. eigenvalues -- 0.91436 0.94190 0.95879 0.97506 0.97654 Alpha virt. eigenvalues -- 1.01402 1.02741 1.04763 1.21108 1.25877 Alpha virt. eigenvalues -- 1.31440 1.37133 1.51866 1.78881 1.80316 Alpha virt. eigenvalues -- 1.97646 2.60513 2.85579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.395787 0.359681 0.354120 0.361573 -0.064905 -0.001266 2 H 0.359681 0.427520 -0.019078 -0.019593 0.002846 0.000003 3 H 0.354120 -0.019078 0.403492 -0.018066 -0.001268 0.002038 4 H 0.361573 -0.019593 -0.018066 0.419484 -0.001404 -0.000193 5 C -0.064905 0.002846 -0.001268 -0.001404 5.395896 0.354126 6 H -0.001266 0.000003 0.002038 -0.000193 0.354126 0.403447 7 H 0.002848 -0.000084 0.000003 0.000004 0.359694 -0.019062 8 H -0.001400 0.000004 -0.000193 0.002425 0.361581 -0.018049 9 C -0.065656 -0.001107 0.002716 -0.001372 -0.065619 0.002717 10 H 0.002909 -0.000012 -0.000078 0.000002 -0.001043 -0.000008 11 H -0.001045 0.002503 -0.000008 -0.000217 0.002911 -0.000079 12 H -0.001501 -0.000220 -0.000003 0.002359 -0.001502 -0.000003 13 N 0.175877 -0.026231 -0.025910 -0.024288 0.175762 -0.025931 14 C -0.076024 -0.000573 -0.003034 0.003095 -0.076107 -0.003036 15 H -0.000696 0.002614 -0.000179 -0.000034 0.003167 0.000051 16 H 0.003164 -0.000010 0.000051 -0.000073 -0.000700 -0.000179 17 C -0.009856 -0.000307 0.008952 0.000149 -0.009887 0.008963 18 N -0.001651 0.000012 0.001742 0.000009 -0.001655 0.001746 7 8 9 10 11 12 1 C 0.002848 -0.001400 -0.065656 0.002909 -0.001045 -0.001501 2 H -0.000084 0.000004 -0.001107 -0.000012 0.002503 -0.000220 3 H 0.000003 -0.000193 0.002716 -0.000078 -0.000008 -0.000003 4 H 0.000004 0.002425 -0.001372 0.000002 -0.000217 0.002359 5 C 0.359694 0.361581 -0.065619 -0.001043 0.002911 -0.001502 6 H -0.019062 -0.018049 0.002717 -0.000008 -0.000079 -0.000003 7 H 0.427538 -0.019587 -0.001105 0.002500 -0.000012 -0.000220 8 H -0.019587 0.419472 -0.001374 -0.000217 0.000002 0.002362 9 C -0.001105 -0.001374 5.359010 0.359762 0.359779 0.363226 10 H 0.002500 -0.000217 0.359762 0.426096 -0.020307 -0.019276 11 H -0.000012 0.000002 0.359779 -0.020307 0.426094 -0.019249 12 H -0.000220 0.002362 0.363226 -0.019276 -0.019249 0.415109 13 N -0.026258 -0.024297 0.177783 -0.025935 -0.025961 -0.023992 14 C -0.000573 0.003097 -0.069049 -0.001127 -0.001126 0.002961 15 H -0.000010 -0.000073 -0.000400 -0.000268 0.002676 -0.000024 16 H 0.002621 -0.000034 -0.000400 0.002673 -0.000269 -0.000024 17 C -0.000310 0.000150 0.003238 0.000014 0.000014 -0.000115 18 N 0.000012 0.000009 -0.000018 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.175877 -0.076024 -0.000696 0.003164 -0.009856 -0.001651 2 H -0.026231 -0.000573 0.002614 -0.000010 -0.000307 0.000012 3 H -0.025910 -0.003034 -0.000179 0.000051 0.008952 0.001742 4 H -0.024288 0.003095 -0.000034 -0.000073 0.000149 0.000009 5 C 0.175762 -0.076107 0.003167 -0.000700 -0.009887 -0.001655 6 H -0.025931 -0.003036 0.000051 -0.000179 0.008963 0.001746 7 H -0.026258 -0.000573 -0.000010 0.002621 -0.000310 0.000012 8 H -0.024297 0.003097 -0.000073 -0.000034 0.000150 0.000009 9 C 0.177783 -0.069049 -0.000400 -0.000400 0.003238 -0.000018 10 H -0.025935 -0.001127 -0.000268 0.002673 0.000014 0.000000 11 H -0.025961 -0.001126 0.002676 -0.000269 0.000014 0.000000 12 H -0.023992 0.002961 -0.000024 -0.000024 -0.000115 0.000000 13 N 7.219307 0.159618 -0.027680 -0.027678 -0.041471 -0.000125 14 C 0.159618 5.508514 0.365405 0.365408 0.131913 -0.064675 15 H -0.027680 0.365405 0.388246 -0.016628 -0.035832 -0.000452 16 H -0.027678 0.365408 -0.016628 0.388251 -0.035840 -0.000452 17 C -0.041471 0.131913 -0.035832 -0.035840 4.897081 0.733047 18 N -0.000125 -0.064675 -0.000452 -0.000452 0.733047 6.723953 Mulliken atomic charges: 1 1 C -0.431959 2 H 0.272033 3 H 0.294703 4 H 0.276140 5 C -0.431893 6 H 0.294718 7 H 0.272003 8 H 0.276123 9 C -0.422131 10 H 0.274313 11 H 0.274292 12 H 0.280111 13 N -0.582589 14 C -0.244688 15 H 0.320117 16 H 0.320117 17 C 0.350096 18 N -0.391505 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.410917 5 C 0.410951 9 C 0.406584 13 N -0.582589 14 C 0.395546 17 C 0.350096 18 N -0.391505 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4067.5102 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7834 Y= -19.7956 Z= 0.2205 Tot= 24.7076 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2251 YY= 34.3041 ZZ= -35.0221 XY= -58.4619 XZ= -0.4151 YZ= 2.1191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0561 YY= 31.1351 ZZ= -38.1911 XY= -58.4619 XZ= -0.4151 YZ= 2.1191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -161.8959 YYY= 50.7560 ZZZ= 33.2205 XYY= 105.6789 XXY= -73.8448 XXZ= 6.9323 XZZ= -97.9828 YZZ= 96.7714 YYZ= 5.8755 XYZ= 7.4888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1466.0627 YYYY= -1309.1424 ZZZZ= -251.7186 XXXY= 353.7373 XXXZ= 66.1715 YYYX= 124.4054 YYYZ= -11.7024 ZZZX= 85.7883 ZZZY= -20.6563 XXYY= -74.5954 XXZZ= -349.2873 YYZZ= -404.7811 XXYZ= 18.2667 YYXZ= 9.4119 ZZXY= 282.6356 N-N= 3.176683350491D+02 E-N=-1.329782095364D+03 KE= 3.021884571702D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003899753 0.005392152 0.013641050 2 1 0.001177174 -0.000246547 -0.000108559 3 1 -0.000102605 0.000259431 0.000096188 4 1 -0.000294090 -0.000751356 0.000030232 5 6 -0.014995308 -0.001289311 0.002077722 6 1 -0.000136801 0.000208103 0.000060626 7 1 -0.000166321 -0.000753865 -0.000951842 8 1 0.000442206 -0.000511137 0.000472441 9 6 0.004864326 -0.011376876 -0.001344348 10 1 -0.000730955 -0.000728629 -0.000855489 11 1 0.001279844 -0.000000682 0.000382634 12 1 -0.000385542 0.000482879 0.000351219 13 7 -0.008102739 -0.008113438 0.017858772 14 6 -0.011788763 0.058678922 -0.014672177 15 1 0.016414732 0.001469260 0.000454752 16 1 -0.006575546 -0.006661022 -0.013558523 17 6 0.028845049 -0.074993381 -0.003752555 18 7 -0.013644415 0.038935495 -0.000182142 ------------------------------------------------------------------- Cartesian Forces: Max 0.074993381 RMS 0.015862877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041251301 RMS 0.008431034 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 --- 0.00244 0.00244 0.00245 0.00766 0.04745 Eigenvalues --- 0.04902 0.04907 0.05044 0.05044 0.05831 Eigenvalues --- 0.05831 0.05832 0.05834 0.05835 0.05837 Eigenvalues --- 0.06065 0.06318 0.14446 0.14449 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 0.31408 0.31408 0.31413 Eigenvalues --- 0.34810 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.34816 0.34816 0.34817 0.35740 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.46836215D-02 EMin= 2.44216101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05681802 RMS(Int)= 0.00066669 Iteration 2 RMS(Cart)= 0.00100108 RMS(Int)= 0.00009080 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00009079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00118 0.00000 0.00325 0.00325 2.06303 R2 2.05984 0.00028 0.00000 0.00077 0.00077 2.06061 R3 2.05976 0.00048 0.00000 0.00133 0.00133 2.06109 R4 2.85231 0.01491 0.00000 0.04534 0.04534 2.89765 R5 2.05975 0.00025 0.00000 0.00068 0.00068 2.06043 R6 2.05975 0.00119 0.00000 0.00328 0.00328 2.06303 R7 2.05975 0.00048 0.00000 0.00133 0.00133 2.06108 R8 2.85241 0.01486 0.00000 0.04520 0.04520 2.89760 R9 2.05980 0.00128 0.00000 0.00354 0.00354 2.06334 R10 2.05973 0.00127 0.00000 0.00351 0.00351 2.06324 R11 2.05980 0.00020 0.00000 0.00055 0.00055 2.06035 R12 2.85241 0.01263 0.00000 0.03843 0.03843 2.89084 R13 2.77790 0.03853 0.00000 0.10356 0.10356 2.88146 R14 2.02201 0.01642 0.00000 0.04243 0.04243 2.06443 R15 2.02201 0.01640 0.00000 0.04239 0.04239 2.06440 R16 2.91018 -0.03907 0.00000 -0.13030 -0.13030 2.77987 R17 2.16676 0.04125 0.00000 0.02980 0.02980 2.19656 A1 1.92060 0.00012 0.00000 0.00201 0.00201 1.92262 A2 1.92068 0.00033 0.00000 0.00035 0.00034 1.92102 A3 1.90080 -0.00020 0.00000 -0.00127 -0.00128 1.89953 A4 1.92070 0.00031 0.00000 0.00201 0.00201 1.92271 A5 1.90024 0.00038 0.00000 0.00291 0.00291 1.90315 A6 1.90045 -0.00095 0.00000 -0.00611 -0.00611 1.89434 A7 1.92107 0.00015 0.00000 0.00219 0.00219 1.92326 A8 1.92106 0.00033 0.00000 0.00215 0.00215 1.92322 A9 1.89990 0.00035 0.00000 0.00280 0.00280 1.90271 A10 1.92087 0.00034 0.00000 0.00038 0.00036 1.92123 A11 1.90027 -0.00023 0.00000 -0.00146 -0.00147 1.89881 A12 1.90027 -0.00096 0.00000 -0.00617 -0.00617 1.89410 A13 1.92078 0.00019 0.00000 0.00390 0.00388 1.92466 A14 1.92029 0.00023 0.00000 -0.00007 -0.00007 1.92022 A15 1.90070 0.00027 0.00000 0.00222 0.00221 1.90291 A16 1.92078 0.00024 0.00000 -0.00004 -0.00005 1.92073 A17 1.90023 0.00025 0.00000 0.00211 0.00211 1.90234 A18 1.90070 -0.00119 0.00000 -0.00820 -0.00820 1.89249 A19 1.91033 -0.00108 0.00000 -0.00058 -0.00104 1.90929 A20 1.91078 -0.00011 0.00000 -0.01016 -0.01007 1.90071 A21 1.91074 0.00188 0.00000 0.02152 0.02127 1.93201 A22 1.91085 -0.00012 0.00000 -0.01032 -0.01022 1.90063 A23 1.91033 0.00189 0.00000 0.02155 0.02131 1.93163 A24 1.91078 -0.00246 0.00000 -0.02200 -0.02181 1.88896 A25 1.91063 -0.00108 0.00000 -0.00378 -0.00381 1.90682 A26 1.91063 -0.00114 0.00000 -0.00406 -0.00410 1.90654 A27 1.91063 0.00976 0.00000 0.04054 0.04049 1.95113 A28 1.91063 0.00060 0.00000 0.00273 0.00272 1.91336 A29 1.91063 -0.00410 0.00000 -0.01797 -0.01802 1.89261 A30 1.91063 -0.00404 0.00000 -0.01746 -0.01751 1.89312 A31 3.14159 0.00043 0.00000 0.00654 0.00654 3.14813 A32 3.14159 -0.00029 0.00000 -0.00446 -0.00446 3.13713 D1 3.14122 -0.00139 0.00000 -0.02093 -0.02089 3.12033 D2 1.04666 -0.00051 0.00000 -0.00172 -0.00176 1.04490 D3 -1.04806 0.00141 0.00000 0.01827 0.01828 -1.02978 D4 -1.04760 -0.00114 0.00000 -0.01752 -0.01748 -1.06508 D5 3.14102 -0.00026 0.00000 0.00169 0.00165 -3.14052 D6 1.04629 0.00166 0.00000 0.02169 0.02169 1.06799 D7 1.04665 -0.00110 0.00000 -0.01698 -0.01695 1.02970 D8 -1.04791 -0.00022 0.00000 0.00223 0.00218 -1.04573 D9 3.14055 0.00170 0.00000 0.02222 0.02222 -3.12041 D10 1.04703 0.00113 0.00000 0.01744 0.01741 1.06443 D11 3.14154 0.00027 0.00000 -0.00167 -0.00163 3.13991 D12 -1.04712 -0.00166 0.00000 -0.02173 -0.02174 -1.06886 D13 3.14143 0.00138 0.00000 0.02089 0.02085 -3.12090 D14 -1.04724 0.00052 0.00000 0.00178 0.00182 -1.04542 D15 1.04728 -0.00141 0.00000 -0.01828 -0.01829 1.02899 D16 -1.04737 0.00109 0.00000 0.01683 0.01680 -1.03057 D17 1.04714 0.00022 0.00000 -0.00228 -0.00223 1.04491 D18 -3.14152 -0.00171 0.00000 -0.02234 -0.02234 3.11932 D19 3.14136 -0.00100 0.00000 -0.01020 -0.01028 3.13108 D20 1.04712 0.00047 0.00000 0.00305 0.00312 1.05024 D21 -1.04712 -0.00027 0.00000 -0.00355 -0.00356 -1.05068 D22 -1.04732 -0.00046 0.00000 -0.00291 -0.00299 -1.05031 D23 -3.14157 0.00100 0.00000 0.01034 0.01042 -3.13115 D24 1.04738 0.00027 0.00000 0.00373 0.00374 1.05111 D25 1.04718 -0.00073 0.00000 -0.00657 -0.00664 1.04053 D26 -1.04707 0.00073 0.00000 0.00668 0.00676 -1.04031 D27 -3.14131 0.00000 0.00000 0.00008 0.00008 -3.14123 D28 1.04738 -0.00016 0.00000 -0.01116 -0.01135 1.03603 D29 -3.14141 -0.00079 0.00000 -0.01262 -0.01283 3.12895 D30 -1.04701 -0.00046 0.00000 -0.01167 -0.01187 -1.05888 D31 3.14128 0.00082 0.00000 0.01449 0.01470 -3.12721 D32 -1.04751 0.00020 0.00000 0.01303 0.01322 -1.03429 D33 1.04688 0.00053 0.00000 0.01398 0.01418 1.06107 D34 -1.04734 0.00032 0.00000 0.00158 0.00160 -1.04575 D35 1.04705 -0.00030 0.00000 0.00013 0.00011 1.04717 D36 3.14145 0.00003 0.00000 0.00108 0.00108 -3.14066 Item Value Threshold Converged? Maximum Force 0.041251 0.000450 NO RMS Force 0.008431 0.000300 NO Maximum Displacement 0.246455 0.001800 NO RMS Displacement 0.056278 0.001200 NO Predicted change in Energy=-7.698538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.413573 -2.882934 1.284764 2 1 0 4.505209 -2.884300 1.272350 3 1 0 3.039320 -1.859000 1.307822 4 1 0 3.048486 -3.436244 2.150872 5 6 0 1.370308 -3.605945 0.033292 6 1 0 0.993638 -2.582979 0.055231 7 1 0 1.018262 -4.118007 -0.864308 8 1 0 1.046003 -4.145718 0.923824 9 6 0 3.428727 -5.010037 -0.013864 10 1 0 3.057653 -5.507217 -0.912363 11 1 0 4.520342 -4.989087 -0.016517 12 1 0 3.066948 -5.527076 0.875250 13 7 0 2.903197 -3.573652 0.014467 14 6 0 3.411269 -2.855191 -1.230804 15 1 0 4.503712 -2.858488 -1.228073 16 1 0 3.044979 -3.373459 -2.119981 17 6 0 2.950329 -1.459169 -1.282104 18 7 0 2.591146 -0.354734 -1.330157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091708 0.000000 3 H 1.090430 1.789226 0.000000 4 H 1.090680 1.788431 1.788439 0.000000 5 C 2.502770 3.447266 2.731638 2.707254 0.000000 6 H 2.730899 3.728714 2.505583 3.056497 1.090331 7 H 3.446945 4.271551 3.729067 3.698367 1.091710 8 H 2.707450 3.698480 3.057752 2.453352 1.090677 9 C 2.492234 2.707751 3.439117 2.703237 2.492145 10 H 3.441062 3.707841 4.270720 3.697624 2.712238 11 H 2.711854 2.468104 3.707391 3.045531 3.440680 12 H 2.698024 3.034888 3.693597 2.449312 2.697818 13 N 1.533371 2.150330 2.152052 2.145743 1.533345 14 C 2.515721 2.731910 2.752338 3.450357 2.515371 15 H 2.739224 2.500556 3.094218 3.724077 3.459473 16 H 3.459589 3.725514 3.747459 4.271315 2.737729 17 C 2.971617 3.312685 2.622117 3.962799 2.972437 18 N 3.729073 4.103094 3.069626 4.671447 3.730926 6 7 8 9 10 6 H 0.000000 7 H 1.789544 0.000000 8 H 1.788673 1.788562 0.000000 9 C 3.438756 2.707271 2.702532 0.000000 10 H 3.707771 2.468062 3.044995 1.091872 0.000000 11 H 4.269912 3.707034 3.696829 1.091820 1.791776 12 H 3.693068 3.034576 2.448412 1.090293 1.787748 13 N 2.151630 2.149779 2.145544 1.529766 2.149778 14 C 2.751895 2.730477 3.449980 2.474794 2.694381 15 H 3.747452 3.723852 4.271226 2.694263 3.034226 16 H 3.092637 2.497729 3.722504 2.694694 2.451821 17 C 2.622986 3.313134 3.963600 3.800784 4.066316 18 N 3.071873 4.105265 4.673270 4.909787 5.190401 11 12 13 14 15 11 H 0.000000 12 H 1.788026 0.000000 13 N 2.149320 2.140940 0.000000 14 C 2.694077 3.419501 1.524802 0.000000 15 H 2.451040 3.689121 2.148723 1.092452 0.000000 16 H 3.035047 3.689167 2.148499 1.092431 1.785664 17 C 4.065338 4.606044 2.480797 1.471046 2.091414 18 N 5.188899 5.642988 3.502402 2.633393 3.152318 16 17 18 16 H 0.000000 17 C 2.091770 0.000000 18 N 3.153171 1.162367 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4037658 1.7233432 1.7095658 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.5912114410 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776588. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.722322641 A.U. after 14 cycles Convg = 0.5132D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001848966 0.002795107 0.001094371 2 1 -0.000185658 -0.000507032 -0.000866972 3 1 -0.000589013 0.000183360 -0.001277969 4 1 -0.000665763 -0.000873573 -0.000959215 5 6 -0.002762255 0.001099948 -0.001800389 6 1 0.001142078 0.000811665 -0.000215285 7 1 0.000989519 -0.000085448 -0.000131110 8 1 0.001385252 -0.000105528 0.000316310 9 6 0.002022599 -0.003490357 -0.001216005 10 1 -0.000386674 0.000860772 0.000051333 11 1 -0.000317846 0.000894284 0.000106510 12 1 -0.000388183 0.000532130 0.000324527 13 7 -0.001855278 -0.005136440 0.006004911 14 6 -0.002156238 0.020184781 -0.008134977 15 1 0.001381571 -0.004098308 0.002070870 16 1 -0.000249994 -0.004638236 0.001097402 17 6 0.001371759 -0.009876596 0.003460691 18 7 -0.000584843 0.001449472 0.000074998 ------------------------------------------------------------------- Cartesian Forces: Max 0.020184781 RMS 0.003748079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008375724 RMS 0.001726504 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= -7.69D-03 DEPred=-7.70D-03 R= 9.99D-01 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5752D-01 Trust test= 9.99D-01 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00245 0.00766 0.04788 Eigenvalues --- 0.04970 0.05028 0.05044 0.05050 0.05808 Eigenvalues --- 0.05822 0.05827 0.05839 0.05875 0.05879 Eigenvalues --- 0.05882 0.06308 0.14322 0.14597 0.15308 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.22466 0.26773 0.31350 0.31410 0.32260 Eigenvalues --- 0.34799 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34815 0.34816 0.34816 0.34820 0.36434 Eigenvalues --- 0.37230 0.37373 1.36632 RFO step: Lambda=-1.67459299D-03 EMin= 2.44216042D-03 Quartic linear search produced a step of 0.06506. Iteration 1 RMS(Cart)= 0.02268823 RMS(Int)= 0.00032484 Iteration 2 RMS(Cart)= 0.00033266 RMS(Int)= 0.00016867 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06303 -0.00017 0.00021 -0.00035 -0.00014 2.06289 R2 2.06061 0.00035 0.00005 0.00110 0.00115 2.06176 R3 2.06109 -0.00010 0.00009 -0.00022 -0.00013 2.06095 R4 2.89765 -0.00081 0.00295 -0.00024 0.00271 2.90036 R5 2.06043 0.00037 0.00004 0.00116 0.00120 2.06163 R6 2.06303 -0.00017 0.00021 -0.00035 -0.00013 2.06290 R7 2.06108 -0.00010 0.00009 -0.00024 -0.00016 2.06092 R8 2.89760 -0.00081 0.00294 -0.00026 0.00268 2.90029 R9 2.06334 -0.00030 0.00023 -0.00073 -0.00050 2.06284 R10 2.06324 -0.00031 0.00023 -0.00074 -0.00051 2.06273 R11 2.06035 0.00015 0.00004 0.00048 0.00051 2.06087 R12 2.89084 0.00146 0.00250 0.00704 0.00954 2.90037 R13 2.88146 0.00252 0.00674 0.01316 0.01990 2.90136 R14 2.06443 0.00140 0.00276 0.00632 0.00908 2.07352 R15 2.06440 0.00139 0.00276 0.00629 0.00905 2.07345 R16 2.77987 -0.00838 -0.00848 -0.03822 -0.04670 2.73318 R17 2.19656 0.00155 0.00194 0.00286 0.00480 2.20135 A1 1.92262 0.00117 0.00013 0.00784 0.00794 1.93056 A2 1.92102 0.00126 0.00002 0.00861 0.00859 1.92960 A3 1.89953 -0.00089 -0.00008 -0.00581 -0.00592 1.89360 A4 1.92271 0.00150 0.00013 0.00972 0.00978 1.93249 A5 1.90315 -0.00150 0.00019 -0.00984 -0.00970 1.89345 A6 1.89434 -0.00165 -0.00040 -0.01119 -0.01164 1.88269 A7 1.92326 0.00116 0.00014 0.00768 0.00779 1.93104 A8 1.92322 0.00147 0.00014 0.00944 0.00952 1.93273 A9 1.90271 -0.00152 0.00018 -0.01006 -0.00993 1.89278 A10 1.92123 0.00124 0.00002 0.00864 0.00863 1.92986 A11 1.89881 -0.00086 -0.00010 -0.00558 -0.00570 1.89310 A12 1.89410 -0.00160 -0.00040 -0.01081 -0.01127 1.88283 A13 1.92466 0.00098 0.00025 0.00682 0.00705 1.93171 A14 1.92022 0.00080 0.00000 0.00522 0.00520 1.92542 A15 1.90291 -0.00097 0.00014 -0.00623 -0.00611 1.89680 A16 1.92073 0.00081 0.00000 0.00523 0.00521 1.92594 A17 1.90234 -0.00098 0.00014 -0.00628 -0.00616 1.89617 A18 1.89249 -0.00071 -0.00053 -0.00520 -0.00575 1.88674 A19 1.90929 0.00065 -0.00007 0.00406 0.00362 1.91291 A20 1.90071 0.00039 -0.00066 0.01304 0.01233 1.91303 A21 1.93201 -0.00100 0.00138 -0.01667 -0.01535 1.91666 A22 1.90063 0.00045 -0.00067 0.01345 0.01273 1.91336 A23 1.93163 -0.00106 0.00139 -0.01716 -0.01583 1.91580 A24 1.88896 0.00062 -0.00142 0.00426 0.00299 1.89195 A25 1.90682 -0.00385 -0.00025 -0.03015 -0.03092 1.87590 A26 1.90654 -0.00386 -0.00027 -0.03038 -0.03118 1.87536 A27 1.95113 -0.00528 0.00263 -0.01775 -0.01523 1.93590 A28 1.91336 0.00243 0.00018 0.00285 0.00197 1.91532 A29 1.89261 0.00542 -0.00117 0.03853 0.03725 1.92986 A30 1.89312 0.00539 -0.00114 0.03808 0.03683 1.92995 A31 3.14813 -0.00030 0.00043 -0.00577 -0.00534 3.14279 A32 3.13713 0.00021 -0.00029 0.00397 0.00368 3.14082 D1 3.12033 0.00085 -0.00136 0.00300 0.00167 3.12201 D2 1.04490 -0.00030 -0.00011 -0.02337 -0.02352 1.02139 D3 -1.02978 -0.00070 0.00119 -0.02669 -0.02550 -1.05528 D4 -1.06508 0.00086 -0.00114 0.00320 0.00208 -1.06301 D5 -3.14052 -0.00030 0.00011 -0.02318 -0.02311 3.11955 D6 1.06799 -0.00070 0.00141 -0.02650 -0.02509 1.04289 D7 1.02970 0.00082 -0.00110 0.00255 0.00148 1.03118 D8 -1.04573 -0.00033 0.00014 -0.02383 -0.02371 -1.06944 D9 -3.12041 -0.00074 0.00145 -0.02715 -0.02569 3.13708 D10 1.06443 -0.00082 0.00113 -0.00141 -0.00029 1.06414 D11 3.13991 0.00029 -0.00011 0.02471 0.02465 -3.11862 D12 -1.06886 0.00070 -0.00141 0.02799 0.02658 -1.04228 D13 -3.12090 -0.00083 0.00136 -0.00140 -0.00007 -3.12097 D14 -1.04542 0.00028 0.00012 0.02472 0.02488 -1.02055 D15 1.02899 0.00069 -0.00119 0.02800 0.02680 1.05579 D16 -1.03057 -0.00077 0.00109 -0.00053 0.00053 -1.03004 D17 1.04491 0.00034 -0.00015 0.02559 0.02547 1.07038 D18 3.11932 0.00075 -0.00145 0.02887 0.02740 -3.13646 D19 3.13108 0.00062 -0.00067 0.01057 0.00992 3.14100 D20 1.05024 -0.00065 0.00020 -0.00979 -0.00960 1.04065 D21 -1.05068 0.00001 -0.00023 0.00057 0.00034 -1.05034 D22 -1.05031 0.00064 -0.00019 0.01134 0.01115 -1.03916 D23 -3.13115 -0.00063 0.00068 -0.00903 -0.00836 -3.13951 D24 1.05111 0.00003 0.00024 0.00133 0.00157 1.05268 D25 1.04053 0.00063 -0.00043 0.01095 0.01053 1.05106 D26 -1.04031 -0.00064 0.00044 -0.00942 -0.00899 -1.04929 D27 -3.14123 0.00002 0.00001 0.00094 0.00095 -3.14029 D28 1.03603 0.00114 -0.00074 0.02576 0.02466 1.06069 D29 3.12895 -0.00055 -0.00083 -0.00730 -0.00795 3.12099 D30 -1.05888 0.00027 -0.00077 0.00887 0.00801 -1.05087 D31 -3.12721 0.00056 0.00096 0.00809 0.00887 -3.11834 D32 -1.03429 -0.00113 0.00086 -0.02496 -0.02375 -1.05804 D33 1.06107 -0.00031 0.00092 -0.00879 -0.00778 1.05329 D34 -1.04575 0.00087 0.00010 0.01703 0.01687 -1.02888 D35 1.04717 -0.00082 0.00001 -0.01603 -0.01575 1.03142 D36 -3.14066 0.00000 0.00007 0.00015 0.00022 -3.14044 Item Value Threshold Converged? Maximum Force 0.008376 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.109742 0.001800 NO RMS Displacement 0.022748 0.001200 NO Predicted change in Energy=-8.768411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416817 -2.872177 1.278947 2 1 0 4.508248 -2.888185 1.265298 3 1 0 3.047641 -1.845507 1.274277 4 1 0 3.036639 -3.415061 2.145071 5 6 0 1.369035 -3.596361 0.024454 6 1 0 1.012523 -2.565291 0.025932 7 1 0 1.024769 -4.121282 -0.868640 8 1 0 1.044128 -4.118591 0.925068 9 6 0 3.434824 -5.019151 -0.018175 10 1 0 3.060802 -5.507692 -0.919867 11 1 0 4.525940 -4.988534 -0.020713 12 1 0 3.072032 -5.536165 0.870873 13 7 0 2.903692 -3.579605 0.017254 14 6 0 3.409099 -2.845640 -1.232986 15 1 0 4.505729 -2.876700 -1.212678 16 1 0 3.038985 -3.393782 -2.108457 17 6 0 2.939701 -1.477753 -1.253873 18 7 0 2.562499 -0.375759 -1.272083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091633 0.000000 3 H 1.091038 1.794612 0.000000 4 H 1.090609 1.793664 1.794966 0.000000 5 C 2.508308 3.449039 2.728602 2.703848 0.000000 6 H 2.728527 3.722954 2.493624 3.051214 1.090967 7 H 3.448809 4.267182 3.723339 3.691723 1.091639 8 H 2.703411 3.691853 3.050069 2.439972 1.090593 9 C 2.508455 2.709346 3.448530 2.722368 2.508711 10 H 3.450720 3.705652 4.269197 3.711271 2.721581 11 H 2.719970 2.462844 3.706884 3.063406 3.450541 12 H 2.717027 3.038106 3.712720 2.474655 2.716517 13 N 1.534803 2.147155 2.146608 2.138307 1.534766 14 C 2.512085 2.729718 2.723470 3.445902 2.511295 15 H 2.719181 2.478003 3.061752 3.704394 3.447790 16 H 3.448091 3.714375 3.720232 4.253582 2.716446 17 C 2.930398 3.285708 2.557037 3.913486 2.930804 18 N 3.670112 4.066513 2.979845 4.597729 3.671192 6 7 8 9 10 6 H 0.000000 7 H 1.794858 0.000000 8 H 1.795044 1.793814 0.000000 9 C 3.448321 2.708842 2.723259 0.000000 10 H 3.707790 2.463776 3.066001 1.091610 0.000000 11 H 4.268300 3.705308 3.711377 1.091549 1.795726 12 H 3.712357 3.036294 2.474843 1.090563 1.791001 13 N 2.146026 2.146759 2.138366 1.534812 2.149511 14 C 2.721589 2.728560 3.445387 2.490096 2.702939 15 H 3.719358 3.712739 4.253814 2.676522 3.015903 16 H 3.057542 2.474564 3.702306 2.677273 2.425250 17 C 2.556297 3.286885 3.913439 3.783331 4.045569 18 N 2.980155 4.068946 4.598012 4.888183 5.168085 11 12 13 14 15 11 H 0.000000 12 H 1.791277 0.000000 13 N 2.149002 2.141292 0.000000 14 C 2.703505 3.432021 1.535332 0.000000 15 H 2.425083 3.670071 2.138535 1.097258 0.000000 16 H 3.018765 3.669782 2.138102 1.097221 1.794752 17 C 4.045048 4.582877 2.456591 1.446334 2.100284 18 N 5.167081 5.610854 3.470366 2.611240 3.167710 16 17 18 16 H 0.000000 17 C 2.100319 0.000000 18 N 3.167811 1.164906 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4000198 1.7478444 1.7343796 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.3441258044 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776588. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.723101454 A.U. after 13 cycles Convg = 0.2806D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142954 -0.000566468 -0.000338552 2 1 -0.000309306 -0.000056499 0.000060420 3 1 0.000091648 -0.000362039 0.000164180 4 1 0.000216188 0.000311337 0.000147640 5 6 0.000574871 -0.000310485 0.000113987 6 1 0.000019136 -0.000406162 0.000099959 7 1 0.000079306 0.000083678 0.000293364 8 1 -0.000332664 0.000093380 -0.000187497 9 6 -0.000373305 0.001121156 -0.000010550 10 1 -0.000039418 0.000290856 0.000198236 11 1 -0.000279300 0.000225083 0.000054573 12 1 -0.000028734 0.000079966 -0.000005698 13 7 -0.000823307 -0.002671974 0.002880093 14 6 0.003032375 -0.001537578 -0.004015198 15 1 -0.001700780 -0.000737332 -0.000494774 16 1 0.001308432 0.000339938 0.001338328 17 6 -0.002720186 0.008372856 -0.000434198 18 7 0.001427998 -0.004269713 0.000135686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008372856 RMS 0.001680466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004506725 RMS 0.000913823 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= -7.79D-04 DEPred=-8.77D-04 R= 8.88D-01 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.4853D-01 4.2468D-01 Trust test= 8.88D-01 RLast= 1.42D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00247 0.00766 0.04777 Eigenvalues --- 0.05023 0.05038 0.05044 0.05162 0.05867 Eigenvalues --- 0.05911 0.05917 0.05947 0.05977 0.05979 Eigenvalues --- 0.06010 0.06093 0.14359 0.14534 0.14837 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16209 Eigenvalues --- 0.23190 0.28333 0.31410 0.31491 0.32474 Eigenvalues --- 0.34780 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34815 0.34816 0.34816 0.34887 0.36705 Eigenvalues --- 0.37230 0.39772 1.39980 RFO step: Lambda=-1.48133264D-04 EMin= 2.44214506D-03 Quartic linear search produced a step of -0.10032. Iteration 1 RMS(Cart)= 0.00539916 RMS(Int)= 0.00001574 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 -0.00031 0.00001 -0.00080 -0.00078 2.06211 R2 2.06176 -0.00037 -0.00012 -0.00077 -0.00088 2.06088 R3 2.06095 -0.00011 0.00001 -0.00031 -0.00029 2.06066 R4 2.90036 -0.00033 -0.00027 -0.00045 -0.00072 2.89964 R5 2.06163 -0.00039 -0.00012 -0.00079 -0.00091 2.06072 R6 2.06290 -0.00031 0.00001 -0.00080 -0.00078 2.06212 R7 2.06092 -0.00010 0.00002 -0.00028 -0.00027 2.06066 R8 2.90029 -0.00033 -0.00027 -0.00045 -0.00072 2.89957 R9 2.06284 -0.00028 0.00005 -0.00078 -0.00073 2.06211 R10 2.06273 -0.00028 0.00005 -0.00078 -0.00073 2.06200 R11 2.06087 -0.00003 -0.00005 0.00001 -0.00005 2.06082 R12 2.90037 -0.00187 -0.00096 -0.00371 -0.00466 2.89571 R13 2.90136 0.00431 -0.00200 0.01386 0.01186 2.91322 R14 2.07352 -0.00169 -0.00091 -0.00253 -0.00345 2.07007 R15 2.07345 -0.00168 -0.00091 -0.00252 -0.00343 2.07002 R16 2.73318 0.00430 0.00468 0.00584 0.01052 2.74370 R17 2.20135 -0.00451 -0.00048 -0.00214 -0.00263 2.19873 A1 1.93056 -0.00002 -0.00080 0.00106 0.00027 1.93083 A2 1.92960 -0.00023 -0.00086 -0.00001 -0.00086 1.92874 A3 1.89360 -0.00008 0.00059 -0.00147 -0.00088 1.89272 A4 1.93249 -0.00030 -0.00098 0.00003 -0.00094 1.93155 A5 1.89345 0.00011 0.00097 -0.00091 0.00007 1.89352 A6 1.88269 0.00055 0.00117 0.00124 0.00241 1.88511 A7 1.93104 -0.00002 -0.00078 0.00099 0.00022 1.93126 A8 1.93273 -0.00028 -0.00095 0.00010 -0.00085 1.93188 A9 1.89278 0.00009 0.00100 -0.00107 -0.00007 1.89271 A10 1.92986 -0.00023 -0.00087 0.00004 -0.00082 1.92904 A11 1.89310 -0.00007 0.00057 -0.00138 -0.00080 1.89230 A12 1.88283 0.00054 0.00113 0.00126 0.00240 1.88523 A13 1.93171 0.00026 -0.00071 0.00256 0.00185 1.93356 A14 1.92542 0.00014 -0.00052 0.00155 0.00103 1.92645 A15 1.89680 -0.00025 0.00061 -0.00233 -0.00172 1.89508 A16 1.92594 0.00015 -0.00052 0.00161 0.00109 1.92703 A17 1.89617 -0.00028 0.00062 -0.00249 -0.00187 1.89431 A18 1.88674 -0.00003 0.00058 -0.00112 -0.00054 1.88620 A19 1.91291 0.00005 -0.00036 0.00174 0.00140 1.91431 A20 1.91303 -0.00014 -0.00124 -0.00075 -0.00198 1.91105 A21 1.91666 0.00015 0.00154 0.00028 0.00182 1.91848 A22 1.91336 -0.00013 -0.00128 -0.00058 -0.00184 1.91151 A23 1.91580 0.00015 0.00159 0.00025 0.00184 1.91764 A24 1.89195 -0.00008 -0.00030 -0.00098 -0.00129 1.89066 A25 1.87590 -0.00020 0.00310 -0.00663 -0.00348 1.87242 A26 1.87536 -0.00018 0.00313 -0.00663 -0.00346 1.87190 A27 1.93590 0.00069 0.00153 0.00176 0.00330 1.93920 A28 1.91532 -0.00054 -0.00020 -0.00738 -0.00751 1.90782 A29 1.92986 0.00011 -0.00374 0.00905 0.00533 1.93518 A30 1.92995 0.00009 -0.00369 0.00884 0.00515 1.93510 A31 3.14279 -0.00014 0.00054 -0.00324 -0.00270 3.14009 A32 3.14082 0.00005 -0.00037 0.00144 0.00107 3.14188 D1 3.12201 -0.00017 -0.00017 -0.00478 -0.00495 3.11706 D2 1.02139 0.00005 0.00236 -0.00469 -0.00232 1.01906 D3 -1.05528 0.00014 0.00256 -0.00320 -0.00064 -1.05592 D4 -1.06301 -0.00018 -0.00021 -0.00489 -0.00510 -1.06810 D5 3.11955 0.00003 0.00232 -0.00479 -0.00247 3.11709 D6 1.04289 0.00013 0.00252 -0.00331 -0.00079 1.04210 D7 1.03118 -0.00016 -0.00015 -0.00465 -0.00480 1.02638 D8 -1.06944 0.00006 0.00238 -0.00456 -0.00218 -1.07161 D9 3.13708 0.00015 0.00258 -0.00307 -0.00049 3.13659 D10 1.06414 0.00019 0.00003 0.00451 0.00454 1.06868 D11 -3.11862 -0.00004 -0.00247 0.00430 0.00183 -3.11679 D12 -1.04228 -0.00013 -0.00267 0.00291 0.00024 -1.04204 D13 -3.12097 0.00017 0.00001 0.00428 0.00429 -3.11668 D14 -1.02055 -0.00006 -0.00250 0.00408 0.00158 -1.01896 D15 1.05579 -0.00014 -0.00269 0.00269 0.00000 1.05579 D16 -1.03004 0.00016 -0.00005 0.00427 0.00422 -1.02582 D17 1.07038 -0.00006 -0.00256 0.00407 0.00151 1.07189 D18 -3.13646 -0.00015 -0.00275 0.00268 -0.00007 -3.13654 D19 3.14100 -0.00005 -0.00099 0.00151 0.00051 3.14151 D20 1.04065 0.00006 0.00096 0.00020 0.00116 1.04181 D21 -1.05034 0.00000 -0.00003 0.00081 0.00078 -1.04956 D22 -1.03916 -0.00005 -0.00112 0.00175 0.00063 -1.03853 D23 -3.13951 0.00006 0.00084 0.00044 0.00128 -3.13823 D24 1.05268 0.00000 -0.00016 0.00106 0.00090 1.05359 D25 1.05106 -0.00005 -0.00106 0.00162 0.00056 1.05162 D26 -1.04929 0.00005 0.00090 0.00031 0.00121 -1.04808 D27 -3.14029 0.00000 -0.00009 0.00093 0.00083 -3.13945 D28 1.06069 0.00029 -0.00247 0.00709 0.00464 1.06534 D29 3.12099 -0.00054 0.00080 -0.00851 -0.00772 3.11327 D30 -1.05087 -0.00013 -0.00080 -0.00084 -0.00164 -1.05250 D31 -3.11834 0.00055 -0.00089 0.00957 0.00869 -3.10965 D32 -1.05804 -0.00029 0.00238 -0.00603 -0.00367 -1.06171 D33 1.05329 0.00013 0.00078 0.00164 0.00241 1.05570 D34 -1.02888 0.00043 -0.00169 0.00843 0.00676 -1.02212 D35 1.03142 -0.00041 0.00158 -0.00717 -0.00561 1.02581 D36 -3.14044 0.00000 -0.00002 0.00050 0.00048 -3.13996 Item Value Threshold Converged? Maximum Force 0.004507 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.017462 0.001800 NO RMS Displacement 0.005403 0.001200 NO Predicted change in Energy=-8.364942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416602 -2.875331 1.281591 2 1 0 4.507568 -2.894157 1.267464 3 1 0 3.049981 -1.848235 1.278583 4 1 0 3.036343 -3.417218 2.148108 5 6 0 1.368283 -3.599977 0.027011 6 1 0 1.009330 -2.570263 0.027575 7 1 0 1.025761 -4.126489 -0.865309 8 1 0 1.042862 -4.121893 0.927450 9 6 0 3.433822 -5.016068 -0.017969 10 1 0 3.059713 -5.502129 -0.920498 11 1 0 4.524471 -4.982649 -0.019891 12 1 0 3.070749 -5.533838 0.870495 13 7 0 2.902506 -3.579255 0.018797 14 6 0 3.409933 -2.842515 -1.236706 15 1 0 4.504493 -2.881444 -1.216743 16 1 0 3.043636 -3.395757 -2.108296 17 6 0 2.941420 -1.468513 -1.261799 18 7 0 2.565628 -0.367507 -1.280161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091220 0.000000 3 H 1.090572 1.794055 0.000000 4 H 1.090453 1.792659 1.793868 0.000000 5 C 2.508923 3.448481 2.731875 2.704603 0.000000 6 H 2.731407 3.725575 2.500121 3.053322 1.090486 7 H 3.448289 4.265015 3.726149 3.691367 1.091225 8 H 2.704436 3.691495 3.053088 2.441422 1.090453 9 C 2.504378 2.703291 3.444350 2.721434 2.504753 10 H 3.446248 3.699322 4.264621 3.709951 2.716043 11 H 2.713303 2.453440 3.699284 3.060280 3.446086 12 H 2.712245 3.031493 3.708185 2.472561 2.711028 13 N 1.534423 2.145869 2.145983 2.139657 1.534385 14 C 2.518520 2.734655 2.728523 3.453522 2.517749 15 H 2.724926 2.484242 3.067537 3.710086 3.449497 16 H 3.449823 3.713550 3.723683 4.256464 2.721773 17 C 2.945126 3.298856 2.570898 3.928603 2.946002 18 N 3.684551 4.079888 2.995718 4.612519 3.686624 6 7 8 9 10 6 H 0.000000 7 H 1.794256 0.000000 8 H 1.794006 1.792847 0.000000 9 C 3.444155 2.703349 2.722142 0.000000 10 H 3.701183 2.456093 3.063928 1.091224 0.000000 11 H 4.263576 3.699827 3.709442 1.091163 1.796237 12 H 3.707120 3.029129 2.471671 1.090539 1.791307 13 N 2.145288 2.145526 2.139715 1.532345 2.145794 14 C 2.726797 2.733277 3.453029 2.492032 2.701146 15 H 3.723081 3.711499 4.256662 2.672081 3.007182 16 H 3.062971 2.480082 3.707577 2.673410 2.418249 17 C 2.570858 3.300272 3.929092 3.791401 4.049758 18 N 2.997394 4.083289 4.613868 4.894488 5.170863 11 12 13 14 15 11 H 0.000000 12 H 1.791621 0.000000 13 N 2.145177 2.138712 0.000000 14 C 2.702408 3.434903 1.541608 0.000000 15 H 2.418247 3.667067 2.140062 1.095435 0.000000 16 H 3.012065 3.666786 2.139653 1.095408 1.787033 17 C 4.049388 4.592415 2.469144 1.451901 2.107511 18 N 5.169612 5.618847 3.480820 2.615417 3.175390 16 17 18 16 H 0.000000 17 C 2.107433 0.000000 18 N 3.175626 1.163517 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3949037 1.7400577 1.7261138 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0105681252 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776588. SCF Done: E(RB3LYP) = -304.723188443 A.U. after 9 cycles Convg = 0.2924D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133607 -0.000064802 -0.000726110 2 1 -0.000020848 0.000052494 0.000085269 3 1 0.000019318 -0.000001027 0.000124985 4 1 0.000026994 0.000050832 0.000065231 5 6 0.000674974 0.000215174 -0.000236747 6 1 -0.000115327 -0.000050241 0.000041923 7 1 -0.000085459 0.000026303 0.000041503 8 1 -0.000081151 0.000003016 -0.000010562 9 6 -0.000143037 0.000824166 -0.000217132 10 1 0.000093454 -0.000164649 0.000091508 11 1 -0.000022009 -0.000196974 0.000018829 12 1 0.000075588 -0.000102711 -0.000055236 13 7 -0.000741267 -0.000831830 0.001672886 14 6 0.001000680 -0.000032691 -0.001631609 15 1 -0.000601456 0.000169377 -0.000008321 16 1 0.000126322 0.000422728 0.000434166 17 6 -0.000459368 0.000816047 0.000325148 18 7 0.000386198 -0.001135212 -0.000015730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672886 RMS 0.000489222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001201719 RMS 0.000239843 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.70D-05 DEPred=-8.36D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.4853D-01 9.1456D-02 Trust test= 1.04D+00 RLast= 3.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00245 0.00248 0.00766 0.04723 Eigenvalues --- 0.05038 0.05043 0.05054 0.05182 0.05877 Eigenvalues --- 0.05911 0.05918 0.05959 0.05966 0.05968 Eigenvalues --- 0.05985 0.06724 0.14357 0.14567 0.14842 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16322 Eigenvalues --- 0.22060 0.28590 0.31319 0.31411 0.32153 Eigenvalues --- 0.34749 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34815 0.34816 0.34816 0.34962 0.36270 Eigenvalues --- 0.37230 0.38608 1.35580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.74941321D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04404 -0.04404 Iteration 1 RMS(Cart)= 0.00225387 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06211 -0.00002 -0.00003 -0.00012 -0.00015 2.06196 R2 2.06088 -0.00001 -0.00004 -0.00008 -0.00012 2.06076 R3 2.06066 0.00002 -0.00001 0.00003 0.00002 2.06067 R4 2.89964 -0.00039 -0.00003 -0.00119 -0.00122 2.89842 R5 2.06072 0.00000 -0.00004 -0.00007 -0.00011 2.06061 R6 2.06212 -0.00002 -0.00003 -0.00012 -0.00015 2.06196 R7 2.06066 0.00001 -0.00001 0.00002 0.00001 2.06066 R8 2.89957 -0.00039 -0.00003 -0.00121 -0.00124 2.89833 R9 2.06211 -0.00003 -0.00003 -0.00015 -0.00018 2.06193 R10 2.06200 -0.00003 -0.00003 -0.00015 -0.00018 2.06182 R11 2.06082 -0.00002 0.00000 -0.00005 -0.00005 2.06077 R12 2.89571 -0.00033 -0.00021 -0.00126 -0.00146 2.89425 R13 2.91322 0.00100 0.00052 0.00439 0.00491 2.91813 R14 2.07007 -0.00061 -0.00015 -0.00175 -0.00190 2.06817 R15 2.07002 -0.00060 -0.00015 -0.00174 -0.00189 2.06813 R16 2.74370 -0.00029 0.00046 -0.00114 -0.00068 2.74302 R17 2.19873 -0.00120 -0.00012 -0.00099 -0.00110 2.19762 A1 1.93083 -0.00010 0.00001 -0.00037 -0.00036 1.93047 A2 1.92874 -0.00009 -0.00004 -0.00061 -0.00065 1.92809 A3 1.89272 0.00011 -0.00004 0.00065 0.00062 1.89334 A4 1.93155 -0.00012 -0.00004 -0.00090 -0.00094 1.93060 A5 1.89352 0.00014 0.00000 0.00085 0.00085 1.89437 A6 1.88511 0.00008 0.00011 0.00047 0.00057 1.88568 A7 1.93126 -0.00010 0.00001 -0.00042 -0.00041 1.93085 A8 1.93188 -0.00012 -0.00004 -0.00087 -0.00091 1.93097 A9 1.89271 0.00014 0.00000 0.00086 0.00086 1.89357 A10 1.92904 -0.00009 -0.00004 -0.00061 -0.00064 1.92839 A11 1.89230 0.00011 -0.00004 0.00068 0.00064 1.89294 A12 1.88523 0.00007 0.00011 0.00044 0.00055 1.88578 A13 1.93356 -0.00020 0.00008 -0.00073 -0.00065 1.93291 A14 1.92645 -0.00018 0.00005 -0.00122 -0.00118 1.92527 A15 1.89508 0.00024 -0.00008 0.00148 0.00140 1.89648 A16 1.92703 -0.00018 0.00005 -0.00120 -0.00115 1.92588 A17 1.89431 0.00023 -0.00008 0.00141 0.00133 1.89564 A18 1.88620 0.00010 -0.00002 0.00039 0.00037 1.88656 A19 1.91431 0.00002 0.00006 0.00051 0.00057 1.91488 A20 1.91105 0.00006 -0.00009 0.00135 0.00126 1.91231 A21 1.91848 -0.00006 0.00008 -0.00143 -0.00135 1.91713 A22 1.91151 0.00007 -0.00008 0.00147 0.00139 1.91291 A23 1.91764 -0.00007 0.00008 -0.00146 -0.00138 1.91627 A24 1.89066 -0.00001 -0.00006 -0.00044 -0.00049 1.89017 A25 1.87242 0.00022 -0.00015 0.00086 0.00070 1.87312 A26 1.87190 0.00022 -0.00015 0.00084 0.00069 1.87258 A27 1.93920 -0.00072 0.00015 -0.00349 -0.00334 1.93585 A28 1.90782 0.00001 -0.00033 0.00085 0.00052 1.90834 A29 1.93518 0.00014 0.00023 0.00051 0.00074 1.93593 A30 1.93510 0.00014 0.00023 0.00049 0.00072 1.93582 A31 3.14009 0.00008 -0.00012 0.00149 0.00137 3.14146 A32 3.14188 -0.00001 0.00005 -0.00021 -0.00016 3.14172 D1 3.11706 0.00008 -0.00022 0.00441 0.00419 3.12125 D2 1.01906 -0.00005 -0.00010 0.00145 0.00134 1.02041 D3 -1.05592 -0.00004 -0.00003 0.00203 0.00200 -1.05392 D4 -1.06810 0.00011 -0.00022 0.00483 0.00461 -1.06350 D5 3.11709 -0.00003 -0.00011 0.00187 0.00176 3.11885 D6 1.04210 -0.00001 -0.00003 0.00245 0.00241 1.04452 D7 1.02638 0.00009 -0.00021 0.00450 0.00429 1.03067 D8 -1.07161 -0.00005 -0.00010 0.00154 0.00144 -1.07017 D9 3.13659 -0.00003 -0.00002 0.00212 0.00210 3.13869 D10 1.06868 -0.00010 0.00020 -0.00571 -0.00551 1.06316 D11 -3.11679 0.00002 0.00008 -0.00283 -0.00275 -3.11954 D12 -1.04204 0.00001 0.00001 -0.00335 -0.00334 -1.04537 D13 -3.11668 -0.00008 0.00019 -0.00532 -0.00513 -3.12181 D14 -1.01896 0.00005 0.00007 -0.00244 -0.00237 -1.02133 D15 1.05579 0.00003 0.00000 -0.00296 -0.00296 1.05283 D16 -1.02582 -0.00009 0.00019 -0.00541 -0.00523 -1.03105 D17 1.07189 0.00004 0.00007 -0.00253 -0.00246 1.06944 D18 -3.13654 0.00003 0.00000 -0.00305 -0.00305 -3.13958 D19 3.14151 0.00003 0.00002 0.00052 0.00054 -3.14114 D20 1.04181 -0.00007 0.00005 -0.00186 -0.00181 1.04000 D21 -1.04956 -0.00002 0.00003 -0.00069 -0.00066 -1.05022 D22 -1.03853 0.00007 0.00003 0.00133 0.00136 -1.03717 D23 -3.13823 -0.00003 0.00006 -0.00104 -0.00098 -3.13922 D24 1.05359 0.00002 0.00004 0.00013 0.00017 1.05375 D25 1.05162 0.00005 0.00002 0.00092 0.00094 1.05256 D26 -1.04808 -0.00005 0.00005 -0.00145 -0.00140 -1.04948 D27 -3.13945 0.00000 0.00004 -0.00029 -0.00025 -3.13970 D28 1.06534 -0.00009 0.00020 -0.00008 0.00012 1.06546 D29 3.11327 0.00015 -0.00034 0.00178 0.00144 3.11471 D30 -1.05250 0.00003 -0.00007 0.00084 0.00076 -1.05174 D31 -3.10965 -0.00015 0.00038 -0.00128 -0.00090 -3.11055 D32 -1.06171 0.00009 -0.00016 0.00058 0.00042 -1.06129 D33 1.05570 -0.00003 0.00011 -0.00037 -0.00026 1.05544 D34 -1.02212 -0.00011 0.00030 -0.00061 -0.00031 -1.02243 D35 1.02581 0.00012 -0.00025 0.00125 0.00100 1.02682 D36 -3.13996 0.00000 0.00002 0.00030 0.00033 -3.13964 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.007367 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-9.235088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416613 -2.874605 1.280524 2 1 0 4.507527 -2.891085 1.265563 3 1 0 3.048181 -1.848223 1.277997 4 1 0 3.038877 -3.415994 2.148464 5 6 0 1.368778 -3.599126 0.026199 6 1 0 1.010334 -2.569302 0.029610 7 1 0 1.025845 -4.122591 -0.867656 8 1 0 1.041151 -4.123070 0.924663 9 6 0 3.433564 -5.016480 -0.017067 10 1 0 3.059749 -5.504043 -0.918789 11 1 0 4.524158 -4.984416 -0.018824 12 1 0 3.070926 -5.534511 0.871388 13 7 0 2.902381 -3.580443 0.019641 14 6 0 3.410990 -2.843067 -1.238203 15 1 0 4.504567 -2.881443 -1.218552 16 1 0 3.044559 -3.395034 -2.109290 17 6 0 2.940853 -1.469935 -1.259522 18 7 0 2.564049 -0.369869 -1.276444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091140 0.000000 3 H 1.090508 1.793713 0.000000 4 H 1.090462 1.792198 1.793239 0.000000 5 C 2.508364 3.448055 2.730028 2.706803 0.000000 6 H 2.729135 3.723101 2.496247 3.053100 1.090427 7 H 3.447886 4.264895 3.723764 3.694395 1.091144 8 H 2.707051 3.694558 3.054169 2.447153 1.090457 9 C 2.504328 2.704781 3.444352 2.721555 2.504816 10 H 3.446487 3.700676 4.265093 3.710583 2.716817 11 H 2.714085 2.456004 3.700804 3.059925 3.446371 12 H 2.713299 3.034286 3.708715 2.473877 2.712447 13 N 1.533776 2.145700 2.145997 2.139525 1.533730 14 C 2.518931 2.733778 2.729946 3.454885 2.518127 15 H 2.725632 2.484135 3.069423 3.710901 3.449296 16 H 3.449654 3.712664 3.723755 4.257810 2.722170 17 C 2.941306 3.293962 2.567805 3.925700 2.942439 18 N 3.679491 4.073749 2.990833 4.608073 3.681528 6 7 8 9 10 6 H 0.000000 7 H 1.793887 0.000000 8 H 1.793395 1.792384 0.000000 9 C 3.444257 2.705485 2.721889 0.000000 10 H 3.703008 2.459225 3.062701 1.091127 0.000000 11 H 4.264045 3.701547 3.709908 1.091067 1.795674 12 H 3.707708 3.033175 2.472851 1.090511 1.790472 13 N 2.145308 2.145368 2.139553 1.531570 2.146078 14 C 2.728635 2.731923 3.454350 2.493072 2.702996 15 H 3.723574 3.710132 4.257964 2.673760 3.009217 16 H 3.065094 2.479153 3.707904 2.675409 2.421868 17 C 2.568535 3.295056 3.926660 3.790045 4.050217 18 N 2.992877 4.076285 4.609838 4.892144 5.170433 11 12 13 14 15 11 H 0.000000 12 H 1.790800 0.000000 13 N 2.145409 2.138285 0.000000 14 C 2.703961 3.436552 1.544208 0.000000 15 H 2.421203 3.669052 2.142130 1.094427 0.000000 16 H 3.014200 3.669128 2.141714 1.094409 1.785725 17 C 4.049415 4.591130 2.468194 1.451542 2.106949 18 N 5.168914 5.616372 3.478805 2.614475 3.174423 16 17 18 16 H 0.000000 17 C 2.106862 0.000000 18 N 3.174294 1.162933 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3950859 1.7420522 1.7279118 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0729558683 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776588. SCF Done: E(RB3LYP) = -304.723198812 A.U. after 9 cycles Convg = 0.2103D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061285 -0.000090214 -0.000329736 2 1 0.000037306 0.000014855 0.000036358 3 1 -0.000005313 0.000025736 0.000027001 4 1 -0.000020975 -0.000025341 0.000044004 5 6 0.000337274 0.000045257 -0.000094370 6 1 -0.000035684 0.000009851 0.000003330 7 1 -0.000041371 -0.000029880 -0.000016706 8 1 -0.000014657 -0.000027711 0.000045151 9 6 -0.000123954 0.000383253 -0.000012722 10 1 0.000004344 -0.000053526 -0.000029827 11 1 0.000051768 -0.000035006 0.000001664 12 1 0.000019038 -0.000079074 0.000023301 13 7 -0.000186742 -0.000259566 0.000454436 14 6 0.000204729 0.000010656 -0.000303071 15 1 0.000010498 0.000091930 0.000148285 16 1 -0.000167510 0.000029932 0.000038593 17 6 0.000062237 -0.000167910 -0.000081398 18 7 -0.000069702 0.000156758 0.000045707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454436 RMS 0.000136835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000243454 RMS 0.000064285 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-05 DEPred=-9.24D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1940D-02 Trust test= 1.12D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00244 0.00245 0.00251 0.00766 0.04536 Eigenvalues --- 0.05034 0.05043 0.05044 0.05356 0.05873 Eigenvalues --- 0.05898 0.05908 0.05951 0.05959 0.05963 Eigenvalues --- 0.06005 0.06733 0.13300 0.14361 0.14581 Eigenvalues --- 0.15754 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16128 0.16258 Eigenvalues --- 0.21972 0.26919 0.31083 0.31411 0.32124 Eigenvalues --- 0.34744 0.34811 0.34813 0.34814 0.34815 Eigenvalues --- 0.34815 0.34816 0.34840 0.34921 0.37230 Eigenvalues --- 0.37934 0.38811 1.39981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.30141197D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13752 -0.12974 -0.00777 Iteration 1 RMS(Cart)= 0.00083619 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06196 0.00004 -0.00003 0.00011 0.00009 2.06204 R2 2.06076 0.00002 -0.00002 0.00007 0.00004 2.06081 R3 2.06067 0.00005 0.00000 0.00017 0.00017 2.06084 R4 2.89842 -0.00023 -0.00017 -0.00078 -0.00095 2.89746 R5 2.06061 0.00003 -0.00002 0.00007 0.00005 2.06065 R6 2.06196 0.00004 -0.00003 0.00011 0.00009 2.06205 R7 2.06066 0.00005 0.00000 0.00017 0.00017 2.06083 R8 2.89833 -0.00024 -0.00018 -0.00081 -0.00099 2.89734 R9 2.06193 0.00005 -0.00003 0.00015 0.00012 2.06205 R10 2.06182 0.00005 -0.00003 0.00014 0.00011 2.06192 R11 2.06077 0.00005 -0.00001 0.00018 0.00017 2.06094 R12 2.89425 -0.00022 -0.00024 -0.00080 -0.00104 2.89321 R13 2.91813 0.00020 0.00077 0.00087 0.00164 2.91977 R14 2.06817 0.00001 -0.00029 0.00006 -0.00022 2.06794 R15 2.06813 0.00001 -0.00029 0.00006 -0.00022 2.06791 R16 2.74302 -0.00001 -0.00001 0.00002 0.00001 2.74303 R17 2.19762 0.00017 -0.00017 0.00014 -0.00003 2.19760 A1 1.93047 -0.00003 -0.00005 -0.00006 -0.00011 1.93036 A2 1.92809 -0.00002 -0.00010 -0.00017 -0.00026 1.92783 A3 1.89334 0.00005 0.00008 0.00036 0.00044 1.89378 A4 1.93060 -0.00002 -0.00014 -0.00018 -0.00031 1.93029 A5 1.89437 0.00003 0.00012 0.00021 0.00032 1.89469 A6 1.88568 -0.00001 0.00010 -0.00014 -0.00005 1.88564 A7 1.93085 -0.00003 -0.00005 -0.00003 -0.00009 1.93077 A8 1.93097 -0.00002 -0.00013 -0.00016 -0.00029 1.93068 A9 1.89357 0.00003 0.00012 0.00022 0.00033 1.89391 A10 1.92839 -0.00002 -0.00009 -0.00017 -0.00027 1.92813 A11 1.89294 0.00005 0.00008 0.00032 0.00040 1.89334 A12 1.88578 -0.00002 0.00009 -0.00015 -0.00006 1.88572 A13 1.93291 -0.00004 -0.00008 -0.00022 -0.00030 1.93261 A14 1.92527 -0.00005 -0.00015 -0.00030 -0.00046 1.92481 A15 1.89648 0.00003 0.00018 0.00014 0.00031 1.89680 A16 1.92588 -0.00006 -0.00015 -0.00030 -0.00045 1.92543 A17 1.89564 0.00004 0.00017 0.00019 0.00036 1.89599 A18 1.88656 0.00008 0.00005 0.00054 0.00058 1.88714 A19 1.91488 0.00002 0.00009 0.00030 0.00039 1.91527 A20 1.91231 0.00001 0.00016 0.00014 0.00030 1.91261 A21 1.91713 -0.00001 -0.00017 -0.00014 -0.00031 1.91682 A22 1.91291 0.00000 0.00018 0.00006 0.00024 1.91315 A23 1.91627 -0.00001 -0.00018 -0.00017 -0.00035 1.91592 A24 1.89017 0.00000 -0.00008 -0.00020 -0.00028 1.88989 A25 1.87312 -0.00009 0.00007 -0.00066 -0.00059 1.87253 A26 1.87258 -0.00009 0.00007 -0.00068 -0.00061 1.87197 A27 1.93585 0.00001 -0.00043 -0.00001 -0.00044 1.93541 A28 1.90834 0.00017 0.00001 0.00179 0.00180 1.91014 A29 1.93593 0.00000 0.00014 -0.00018 -0.00003 1.93589 A30 1.93582 0.00000 0.00014 -0.00026 -0.00012 1.93570 A31 3.14146 -0.00010 0.00017 -0.00234 -0.00217 3.13928 A32 3.14172 0.00001 -0.00001 0.00033 0.00031 3.14204 D1 3.12125 0.00000 0.00054 -0.00067 -0.00013 3.12112 D2 1.02041 -0.00002 0.00017 -0.00102 -0.00085 1.01955 D3 -1.05392 -0.00001 0.00027 -0.00078 -0.00051 -1.05443 D4 -1.06350 0.00002 0.00059 -0.00042 0.00018 -1.06332 D5 3.11885 0.00000 0.00022 -0.00077 -0.00054 3.11830 D6 1.04452 0.00000 0.00033 -0.00053 -0.00020 1.04432 D7 1.03067 0.00001 0.00055 -0.00059 -0.00004 1.03063 D8 -1.07017 -0.00001 0.00018 -0.00094 -0.00076 -1.07093 D9 3.13869 -0.00001 0.00028 -0.00070 -0.00042 3.13827 D10 1.06316 -0.00002 -0.00072 0.00139 0.00067 1.06383 D11 -3.11954 0.00001 -0.00036 0.00179 0.00142 -3.11811 D12 -1.04537 0.00000 -0.00046 0.00148 0.00102 -1.04435 D13 -3.12181 0.00000 -0.00067 0.00166 0.00099 -3.12082 D14 -1.02133 0.00002 -0.00031 0.00206 0.00175 -1.01958 D15 1.05283 0.00001 -0.00041 0.00175 0.00135 1.05418 D16 -1.03105 -0.00001 -0.00069 0.00155 0.00086 -1.03018 D17 1.06944 0.00001 -0.00033 0.00195 0.00162 1.07106 D18 -3.13958 0.00001 -0.00042 0.00164 0.00122 -3.13837 D19 -3.14114 0.00001 0.00008 0.00016 0.00024 -3.14090 D20 1.04000 -0.00001 -0.00024 -0.00033 -0.00057 1.03943 D21 -1.05022 0.00000 -0.00008 -0.00004 -0.00012 -1.05034 D22 -1.03717 0.00001 0.00019 0.00009 0.00028 -1.03689 D23 -3.13922 -0.00002 -0.00013 -0.00040 -0.00053 -3.13975 D24 1.05375 0.00000 0.00003 -0.00011 -0.00008 1.05367 D25 1.05256 0.00001 0.00013 0.00014 0.00028 1.05284 D26 -1.04948 -0.00001 -0.00018 -0.00035 -0.00053 -1.05002 D27 -3.13970 0.00000 -0.00003 -0.00006 -0.00009 -3.13979 D28 1.06546 -0.00005 0.00005 -0.00075 -0.00070 1.06476 D29 3.11471 0.00005 0.00014 0.00064 0.00078 3.11550 D30 -1.05174 0.00000 0.00009 -0.00011 -0.00002 -1.05176 D31 -3.11055 -0.00005 -0.00006 -0.00058 -0.00063 -3.11118 D32 -1.06129 0.00006 0.00003 0.00082 0.00085 -1.06045 D33 1.05544 0.00000 -0.00002 0.00006 0.00005 1.05549 D34 -1.02243 -0.00005 0.00001 -0.00072 -0.00071 -1.02315 D35 1.02682 0.00005 0.00009 0.00067 0.00077 1.02759 D36 -3.13964 0.00000 0.00005 -0.00008 -0.00003 -3.13967 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004827 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-1.155066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416585 -2.874609 1.279992 2 1 0 4.507547 -2.891392 1.265555 3 1 0 3.048544 -1.848063 1.277313 4 1 0 3.038532 -3.415454 2.148245 5 6 0 1.369210 -3.599070 0.025876 6 1 0 1.010601 -2.569274 0.027929 7 1 0 1.026092 -4.123781 -0.867233 8 1 0 1.041181 -4.121762 0.925029 9 6 0 3.433373 -5.016169 -0.016964 10 1 0 3.059582 -5.504035 -0.918607 11 1 0 4.524033 -4.984424 -0.018870 12 1 0 3.071156 -5.534839 0.871401 13 7 0 2.902296 -3.580684 0.019877 14 6 0 3.411281 -2.843113 -1.238764 15 1 0 4.504729 -2.881259 -1.218142 16 1 0 3.043905 -3.395105 -2.109289 17 6 0 2.940907 -1.470051 -1.259754 18 7 0 2.563548 -0.370152 -1.273889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091186 0.000000 3 H 1.090531 1.793701 0.000000 4 H 1.090551 1.792146 1.793137 0.000000 5 C 2.507867 3.447720 2.729887 2.706437 0.000000 6 H 2.729405 3.723454 2.496861 3.053566 1.090451 7 H 3.447530 4.264750 3.724014 3.693880 1.091189 8 H 2.706277 3.693976 3.053411 2.446332 1.090544 9 C 2.503729 2.704327 3.443856 2.721455 2.504151 10 H 3.446037 3.700415 4.264777 3.710552 2.716302 11 H 2.713817 2.455769 3.700530 3.060191 3.445884 12 H 2.713501 3.034203 3.709123 2.474507 2.712698 13 N 1.533272 2.145616 2.145812 2.139114 1.533208 14 C 2.518958 2.734180 2.729898 3.455191 2.518102 15 H 2.724844 2.483719 3.068430 3.710480 3.448814 16 H 3.449208 3.712889 3.723229 4.257586 2.721238 17 C 2.940980 3.294200 2.567331 3.925377 2.942074 18 N 3.677266 4.072414 2.987988 4.605483 3.679911 6 7 8 9 10 6 H 0.000000 7 H 1.793891 0.000000 8 H 1.793305 1.792327 0.000000 9 C 3.443709 2.704499 2.722112 0.000000 10 H 3.702307 2.458215 3.063269 1.091189 0.000000 11 H 4.263724 3.700812 3.710173 1.091124 1.795588 12 H 3.708356 3.032526 2.473956 1.090601 1.790310 13 N 2.145116 2.145241 2.139115 1.531019 2.145873 14 C 2.728143 2.732631 3.454608 2.493082 2.703091 15 H 3.722762 3.710514 4.257722 2.673664 3.009506 16 H 3.063335 2.478959 3.707563 2.675324 2.421891 17 C 2.567586 3.295887 3.926043 3.789724 4.050123 18 N 2.990404 4.076625 4.607323 4.891005 5.170013 11 12 13 14 15 11 H 0.000000 12 H 1.790639 0.000000 13 N 2.145232 2.138300 0.000000 14 C 2.703991 3.437130 1.545074 0.000000 15 H 2.421142 3.669170 2.142354 1.094308 0.000000 16 H 3.014393 3.669293 2.141925 1.094292 1.786670 17 C 4.049308 4.591436 2.468546 1.451548 2.106841 18 N 5.168179 5.615507 3.477944 2.614464 3.174421 16 17 18 16 H 0.000000 17 C 2.106692 0.000000 18 N 3.174740 1.162917 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3957039 1.7427846 1.7285559 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1023178593 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776588. SCF Done: E(RB3LYP) = -304.723199914 A.U. after 8 cycles Convg = 0.3811D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033741 -0.000031339 -0.000054843 2 1 0.000007914 0.000004753 0.000006691 3 1 -0.000005703 0.000010314 0.000007924 4 1 0.000003284 -0.000000974 0.000014555 5 6 0.000070948 -0.000002546 0.000007727 6 1 -0.000013432 0.000001165 0.000004406 7 1 -0.000006929 -0.000010161 -0.000006489 8 1 -0.000014069 -0.000013178 0.000002409 9 6 -0.000011017 0.000066773 -0.000014064 10 1 0.000009505 -0.000012854 -0.000012983 11 1 0.000021081 -0.000006304 -0.000002859 12 1 0.000004412 -0.000009483 0.000006367 13 7 -0.000022750 0.000014925 0.000030838 14 6 -0.000004433 -0.000004140 -0.000048413 15 1 0.000056234 0.000031103 0.000034554 16 1 -0.000054196 -0.000023506 -0.000035092 17 6 0.000063846 -0.000214848 0.000125015 18 7 -0.000070953 0.000200301 -0.000065741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214848 RMS 0.000052150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000210196 RMS 0.000031373 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.10D-06 DEPred=-1.16D-06 R= 9.54D-01 SS= 1.41D+00 RLast= 6.18D-03 DXNew= 8.4853D-01 1.8553D-02 Trust test= 9.54D-01 RLast= 6.18D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00245 0.00253 0.00766 0.04280 Eigenvalues --- 0.05043 0.05046 0.05240 0.05642 0.05867 Eigenvalues --- 0.05903 0.05946 0.05957 0.05961 0.05981 Eigenvalues --- 0.06013 0.07014 0.12110 0.14360 0.14711 Eigenvalues --- 0.15671 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16014 0.16134 0.16476 Eigenvalues --- 0.21983 0.26556 0.31136 0.31413 0.32268 Eigenvalues --- 0.34748 0.34811 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.34818 0.34830 0.34900 0.37229 Eigenvalues --- 0.37315 0.39152 1.40752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.63108579D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91477 0.14362 -0.06741 0.00902 Iteration 1 RMS(Cart)= 0.00049697 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06204 0.00001 -0.00001 0.00004 0.00004 2.06208 R2 2.06081 0.00001 0.00000 0.00003 0.00003 2.06084 R3 2.06084 0.00001 -0.00001 0.00006 0.00005 2.06090 R4 2.89746 -0.00004 0.00002 -0.00031 -0.00029 2.89717 R5 2.06065 0.00001 0.00000 0.00003 0.00003 2.06069 R6 2.06205 0.00001 -0.00001 0.00005 0.00004 2.06209 R7 2.06083 0.00001 -0.00001 0.00007 0.00005 2.06089 R8 2.89734 -0.00003 0.00002 -0.00030 -0.00028 2.89706 R9 2.06205 0.00001 -0.00001 0.00007 0.00005 2.06210 R10 2.06192 0.00002 -0.00001 0.00007 0.00005 2.06198 R11 2.06094 0.00001 -0.00002 0.00008 0.00006 2.06100 R12 2.89321 -0.00003 0.00005 -0.00033 -0.00029 2.89292 R13 2.91977 -0.00001 0.00004 0.00022 0.00026 2.92003 R14 2.06794 0.00006 -0.00006 0.00013 0.00007 2.06801 R15 2.06791 0.00006 -0.00006 0.00014 0.00008 2.06799 R16 2.74303 -0.00002 -0.00014 0.00015 0.00002 2.74304 R17 2.19760 0.00021 -0.00004 0.00015 0.00011 2.19771 A1 1.93036 -0.00001 -0.00001 -0.00004 -0.00005 1.93030 A2 1.92783 -0.00001 -0.00001 -0.00011 -0.00011 1.92772 A3 1.89378 0.00000 0.00001 0.00009 0.00009 1.89387 A4 1.93029 -0.00001 -0.00002 -0.00008 -0.00010 1.93019 A5 1.89469 0.00001 0.00002 0.00008 0.00010 1.89480 A6 1.88564 0.00001 0.00002 0.00006 0.00008 1.88571 A7 1.93077 -0.00001 -0.00002 -0.00003 -0.00005 1.93072 A8 1.93068 -0.00001 -0.00002 -0.00009 -0.00011 1.93057 A9 1.89391 0.00001 0.00002 0.00009 0.00011 1.89402 A10 1.92813 -0.00001 -0.00001 -0.00012 -0.00013 1.92800 A11 1.89334 0.00001 0.00001 0.00008 0.00009 1.89344 A12 1.88572 0.00002 0.00002 0.00008 0.00009 1.88581 A13 1.93261 -0.00001 -0.00003 -0.00009 -0.00012 1.93249 A14 1.92481 -0.00001 -0.00004 -0.00007 -0.00011 1.92470 A15 1.89680 0.00001 0.00007 0.00005 0.00012 1.89691 A16 1.92543 -0.00001 -0.00004 -0.00008 -0.00012 1.92531 A17 1.89599 0.00001 0.00006 0.00007 0.00014 1.89613 A18 1.88714 0.00000 -0.00002 0.00014 0.00011 1.88726 A19 1.91527 -0.00001 -0.00001 0.00008 0.00006 1.91533 A20 1.91261 0.00001 0.00007 0.00001 0.00008 1.91268 A21 1.91682 0.00001 -0.00007 0.00006 -0.00001 1.91682 A22 1.91315 0.00000 0.00008 -0.00002 0.00006 1.91321 A23 1.91592 0.00001 -0.00007 0.00008 0.00001 1.91593 A24 1.88989 -0.00002 0.00001 -0.00021 -0.00021 1.88969 A25 1.87253 -0.00002 0.00012 -0.00031 -0.00019 1.87234 A26 1.87197 -0.00002 0.00012 -0.00032 -0.00020 1.87178 A27 1.93541 0.00000 -0.00019 0.00008 -0.00011 1.93530 A28 1.91014 0.00004 -0.00006 0.00069 0.00064 1.91077 A29 1.93589 -0.00001 0.00000 -0.00012 -0.00012 1.93578 A30 1.93570 0.00000 0.00001 -0.00003 -0.00002 1.93568 A31 3.13928 0.00015 0.00029 0.00187 0.00215 3.14144 A32 3.14204 -0.00001 -0.00005 -0.00012 -0.00017 3.14187 D1 3.12112 0.00000 0.00030 -0.00027 0.00004 3.12115 D2 1.01955 -0.00001 0.00017 -0.00030 -0.00013 1.01942 D3 -1.05443 0.00001 0.00017 -0.00008 0.00008 -1.05435 D4 -1.06332 0.00000 0.00030 -0.00022 0.00008 -1.06323 D5 3.11830 -0.00001 0.00017 -0.00025 -0.00008 3.11822 D6 1.04432 0.00001 0.00017 -0.00003 0.00013 1.04445 D7 1.03063 0.00000 0.00030 -0.00022 0.00007 1.03071 D8 -1.07093 0.00000 0.00017 -0.00026 -0.00009 -1.07102 D9 3.13827 0.00001 0.00016 -0.00004 0.00012 3.13839 D10 1.06383 0.00000 -0.00042 0.00006 -0.00036 1.06348 D11 -3.11811 0.00001 -0.00030 0.00011 -0.00018 -3.11830 D12 -1.04435 -0.00001 -0.00028 -0.00011 -0.00039 -1.04475 D13 -3.12082 0.00000 -0.00042 0.00013 -0.00029 -3.12111 D14 -1.01958 0.00001 -0.00030 0.00018 -0.00012 -1.01970 D15 1.05418 -0.00001 -0.00029 -0.00004 -0.00033 1.05385 D16 -1.03018 0.00000 -0.00042 0.00008 -0.00034 -1.03052 D17 1.07106 0.00000 -0.00030 0.00013 -0.00017 1.07089 D18 -3.13837 -0.00001 -0.00028 -0.00010 -0.00038 -3.13874 D19 -3.14090 0.00000 0.00001 0.00021 0.00022 -3.14068 D20 1.03943 0.00000 -0.00007 0.00012 0.00005 1.03949 D21 -1.05034 0.00000 -0.00003 0.00017 0.00013 -1.05021 D22 -1.03689 0.00000 0.00005 0.00018 0.00023 -1.03666 D23 -3.13975 0.00000 -0.00002 0.00008 0.00006 -3.13968 D24 1.05367 0.00000 0.00001 0.00013 0.00014 1.05381 D25 1.05284 0.00000 0.00003 0.00020 0.00022 1.05306 D26 -1.05002 0.00000 -0.00005 0.00011 0.00006 -1.04996 D27 -3.13979 0.00000 -0.00001 0.00015 0.00014 -3.13965 D28 1.06476 -0.00001 0.00002 -0.00034 -0.00032 1.06445 D29 3.11550 0.00001 0.00009 0.00014 0.00023 3.11572 D30 -1.05176 0.00000 0.00006 -0.00005 0.00001 -1.05175 D31 -3.11118 -0.00001 -0.00008 -0.00016 -0.00023 -3.11141 D32 -1.06045 0.00001 -0.00001 0.00033 0.00031 -1.06013 D33 1.05549 0.00000 -0.00004 0.00014 0.00009 1.05558 D34 -1.02315 -0.00001 -0.00002 -0.00026 -0.00028 -1.02343 D35 1.02759 0.00001 0.00004 0.00022 0.00027 1.02785 D36 -3.13967 0.00000 0.00002 0.00003 0.00005 -3.13962 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003800 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-2.473158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416541 -2.874782 1.280082 2 1 0 4.507523 -2.891511 1.265667 3 1 0 3.048502 -1.848217 1.277614 4 1 0 3.038603 -3.415666 2.148397 5 6 0 1.369295 -3.599102 0.026055 6 1 0 1.010565 -2.569332 0.028527 7 1 0 1.026086 -4.123499 -0.867226 8 1 0 1.041157 -4.122146 0.924999 9 6 0 3.433351 -5.016008 -0.017075 10 1 0 3.059702 -5.503798 -0.918852 11 1 0 4.524042 -4.984341 -0.018901 12 1 0 3.071153 -5.535035 0.871126 13 7 0 2.902231 -3.580707 0.020079 14 6 0 3.411290 -2.843052 -1.238654 15 1 0 4.504773 -2.881091 -1.217707 16 1 0 3.043554 -3.395013 -2.109097 17 6 0 2.940940 -1.469969 -1.259431 18 7 0 2.563792 -0.369968 -1.275900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091205 0.000000 3 H 1.090548 1.793696 0.000000 4 H 1.090579 1.792115 1.793114 0.000000 5 C 2.507676 3.447578 2.729786 2.706395 0.000000 6 H 2.729178 3.723309 2.496681 3.053371 1.090468 7 H 3.447391 4.264672 3.723898 3.693946 1.091209 8 H 2.706372 3.694078 3.053609 2.446550 1.090574 9 C 2.503547 2.704211 3.443723 2.721431 2.503959 10 H 3.445921 3.700317 4.264723 3.710628 2.716283 11 H 2.713697 2.455671 3.700465 3.060139 3.445771 12 H 2.713574 3.034310 3.709228 2.474714 2.712619 13 N 1.533119 2.145563 2.145766 2.139059 1.533058 14 C 2.518941 2.734172 2.730002 3.455270 2.518103 15 H 2.724562 2.483397 3.068254 3.710267 3.448725 16 H 3.449101 3.712916 3.723226 4.257547 2.720969 17 C 2.940889 3.294098 2.567341 3.925375 2.942065 18 N 3.678902 4.073798 2.990084 4.607335 3.680926 6 7 8 9 10 6 H 0.000000 7 H 1.793892 0.000000 8 H 1.793274 1.792289 0.000000 9 C 3.443573 2.704488 2.721963 0.000000 10 H 3.702375 2.458350 3.063213 1.091217 0.000000 11 H 4.263689 3.700865 3.710097 1.091153 1.795561 12 H 3.708287 3.032590 2.473872 1.090632 1.790287 13 N 2.145076 2.145194 2.139073 1.530868 2.145849 14 C 2.728397 2.732527 3.454708 2.492886 2.702861 15 H 3.722873 3.710483 4.257704 2.673449 3.009341 16 H 3.063369 2.478531 3.707298 2.675093 2.421552 17 C 2.567835 3.295711 3.926188 3.789500 4.049922 18 N 2.991863 4.076831 4.608820 4.891468 5.170069 11 12 13 14 15 11 H 0.000000 12 H 1.790614 0.000000 13 N 2.145222 2.138274 0.000000 14 C 2.703910 3.437097 1.545213 0.000000 15 H 2.420984 3.669047 2.142363 1.094345 0.000000 16 H 3.014420 3.669085 2.141926 1.094332 1.787135 17 C 4.049189 4.591404 2.468574 1.451557 2.106794 18 N 5.168662 5.616499 3.478929 2.614533 3.174356 16 17 18 16 H 0.000000 17 C 2.106717 0.000000 18 N 3.174159 1.162976 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3962938 1.7424019 1.7282092 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0981563795 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776588. SCF Done: E(RB3LYP) = -304.723200030 A.U. after 8 cycles Convg = 0.3796D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007410 -0.000003815 0.000019232 2 1 -0.000003044 0.000004392 0.000000330 3 1 -0.000005474 0.000002347 -0.000000266 4 1 0.000004360 0.000002396 -0.000000754 5 6 -0.000012390 -0.000009953 0.000014173 6 1 -0.000002944 -0.000003570 -0.000001658 7 1 0.000002298 -0.000003551 -0.000000664 8 1 -0.000000421 -0.000005560 -0.000006345 9 6 0.000014504 -0.000038867 0.000004885 10 1 0.000008036 0.000003192 -0.000001155 11 1 0.000003233 0.000006439 -0.000002721 12 1 0.000006479 0.000004371 -0.000004518 13 7 0.000026905 0.000034242 -0.000055999 14 6 -0.000046082 0.000013780 0.000113954 15 1 0.000024287 0.000006544 -0.000005731 16 1 -0.000004889 0.000002094 -0.000026167 17 6 0.000022160 -0.000082949 -0.000090106 18 7 -0.000029608 0.000068468 0.000043510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113954 RMS 0.000029726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000091615 RMS 0.000015231 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.16D-07 DEPred=-2.47D-07 R= 4.68D-01 Trust test= 4.68D-01 RLast= 2.71D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00245 0.00253 0.00766 0.04418 Eigenvalues --- 0.05030 0.05050 0.05221 0.05860 0.05901 Eigenvalues --- 0.05908 0.05945 0.05952 0.05958 0.06011 Eigenvalues --- 0.06119 0.10120 0.12193 0.14358 0.14719 Eigenvalues --- 0.15707 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16069 0.16139 0.16502 Eigenvalues --- 0.21657 0.26226 0.31156 0.31413 0.32689 Eigenvalues --- 0.34745 0.34810 0.34813 0.34814 0.34815 Eigenvalues --- 0.34815 0.34816 0.34865 0.34914 0.36209 Eigenvalues --- 0.37232 0.39231 1.35502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.34617716D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68408 0.34049 -0.05034 0.01888 0.00688 Iteration 1 RMS(Cart)= 0.00016018 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R2 2.06084 0.00000 0.00000 0.00001 0.00001 2.06084 R3 2.06090 0.00000 -0.00001 -0.00001 -0.00002 2.06088 R4 2.89717 0.00001 0.00010 -0.00003 0.00008 2.89725 R5 2.06069 0.00000 0.00000 0.00001 0.00001 2.06069 R6 2.06209 0.00000 0.00000 0.00000 0.00000 2.06208 R7 2.06089 0.00000 -0.00001 0.00000 -0.00002 2.06087 R8 2.89706 0.00002 0.00010 -0.00002 0.00009 2.89715 R9 2.06210 0.00000 0.00000 0.00000 -0.00001 2.06210 R10 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R11 2.06100 0.00000 -0.00001 0.00000 -0.00002 2.06098 R12 2.89292 0.00003 0.00013 0.00000 0.00014 2.89306 R13 2.92003 -0.00003 -0.00025 0.00002 -0.00023 2.91980 R14 2.06801 0.00003 0.00005 0.00003 0.00008 2.06809 R15 2.06799 0.00002 0.00004 0.00003 0.00008 2.06806 R16 2.74304 -0.00002 -0.00006 0.00003 -0.00003 2.74301 R17 2.19771 0.00007 0.00001 0.00004 0.00005 2.19776 A1 1.93030 0.00000 0.00002 -0.00003 -0.00001 1.93029 A2 1.92772 0.00000 0.00005 -0.00005 0.00001 1.92772 A3 1.89387 0.00000 -0.00003 -0.00001 -0.00004 1.89383 A4 1.93019 0.00000 0.00005 -0.00003 0.00003 1.93022 A5 1.89480 0.00000 -0.00005 0.00002 -0.00003 1.89477 A6 1.88571 0.00001 -0.00006 0.00010 0.00004 1.88576 A7 1.93072 0.00000 0.00002 -0.00003 -0.00001 1.93071 A8 1.93057 0.00000 0.00006 -0.00003 0.00002 1.93059 A9 1.89402 0.00000 -0.00005 0.00002 -0.00003 1.89399 A10 1.92800 0.00000 0.00006 -0.00005 0.00000 1.92801 A11 1.89344 0.00000 -0.00003 0.00000 -0.00003 1.89341 A12 1.88581 0.00001 -0.00006 0.00010 0.00004 1.88585 A13 1.93249 0.00000 0.00003 -0.00003 0.00001 1.93250 A14 1.92470 0.00000 0.00005 -0.00001 0.00004 1.92474 A15 1.89691 0.00000 -0.00005 0.00004 -0.00002 1.89690 A16 1.92531 0.00000 0.00005 -0.00001 0.00004 1.92535 A17 1.89613 0.00000 -0.00006 0.00003 -0.00002 1.89611 A18 1.88726 0.00000 -0.00003 -0.00002 -0.00005 1.88721 A19 1.91533 0.00000 -0.00004 -0.00003 -0.00007 1.91526 A20 1.91268 0.00000 -0.00004 0.00002 -0.00002 1.91266 A21 1.91682 0.00000 0.00002 0.00001 0.00003 1.91685 A22 1.91321 0.00000 -0.00004 0.00002 -0.00002 1.91319 A23 1.91593 0.00000 0.00001 0.00002 0.00004 1.91596 A24 1.88969 0.00000 0.00008 -0.00003 0.00005 1.88973 A25 1.87234 0.00000 0.00005 0.00002 0.00007 1.87241 A26 1.87178 0.00001 0.00005 0.00003 0.00009 1.87186 A27 1.93530 0.00003 0.00009 0.00003 0.00012 1.93542 A28 1.91077 -0.00001 -0.00012 0.00001 -0.00011 1.91066 A29 1.93578 -0.00001 -0.00002 -0.00003 -0.00005 1.93572 A30 1.93568 -0.00002 -0.00005 -0.00005 -0.00010 1.93558 A31 3.14144 -0.00009 -0.00075 -0.00009 -0.00084 3.14060 A32 3.14187 -0.00001 0.00006 -0.00019 -0.00013 3.14174 D1 3.12115 0.00000 -0.00009 0.00016 0.00007 3.12122 D2 1.01942 0.00000 0.00000 0.00015 0.00015 1.01957 D3 -1.05435 0.00000 -0.00009 0.00017 0.00009 -1.05426 D4 -1.06323 0.00000 -0.00011 0.00013 0.00002 -1.06322 D5 3.11822 0.00000 -0.00002 0.00012 0.00010 3.11832 D6 1.04445 0.00000 -0.00010 0.00014 0.00004 1.04449 D7 1.03071 0.00000 -0.00010 0.00016 0.00006 1.03076 D8 -1.07102 0.00000 -0.00001 0.00015 0.00014 -1.07088 D9 3.13839 0.00000 -0.00010 0.00018 0.00008 3.13847 D10 1.06348 0.00000 0.00024 -0.00034 -0.00010 1.06338 D11 -3.11830 0.00000 0.00015 -0.00033 -0.00018 -3.11848 D12 -1.04475 0.00000 0.00023 -0.00035 -0.00011 -1.04486 D13 -3.12111 0.00000 0.00022 -0.00037 -0.00015 -3.12126 D14 -1.01970 0.00000 0.00013 -0.00036 -0.00023 -1.01993 D15 1.05385 0.00000 0.00021 -0.00037 -0.00016 1.05369 D16 -1.03052 0.00000 0.00023 -0.00037 -0.00013 -1.03065 D17 1.07089 0.00000 0.00015 -0.00036 -0.00021 1.07068 D18 -3.13874 0.00000 0.00023 -0.00038 -0.00015 -3.13889 D19 -3.14068 0.00000 -0.00008 0.00002 -0.00006 -3.14073 D20 1.03949 0.00000 0.00001 0.00005 0.00005 1.03954 D21 -1.05021 0.00000 -0.00003 0.00003 -0.00001 -1.05022 D22 -1.03666 0.00000 -0.00010 0.00003 -0.00007 -1.03673 D23 -3.13968 0.00000 -0.00002 0.00005 0.00004 -3.13965 D24 1.05381 0.00000 -0.00006 0.00003 -0.00002 1.05378 D25 1.05306 0.00000 -0.00009 0.00003 -0.00007 1.05300 D26 -1.04996 0.00000 0.00000 0.00005 0.00004 -1.04991 D27 -3.13965 0.00000 -0.00004 0.00003 -0.00002 -3.13967 D28 1.06445 0.00000 0.00005 0.00000 0.00005 1.06449 D29 3.11572 0.00000 -0.00004 0.00003 -0.00001 3.11572 D30 -1.05175 0.00000 -0.00001 0.00001 -0.00001 -1.05175 D31 -3.11141 0.00000 0.00002 -0.00002 0.00000 -3.11141 D32 -1.06013 0.00000 -0.00006 0.00001 -0.00005 -1.06019 D33 1.05558 0.00000 -0.00004 -0.00001 -0.00005 1.05553 D34 -1.02343 0.00000 0.00003 -0.00001 0.00003 -1.02340 D35 1.02785 0.00000 -0.00005 0.00003 -0.00003 1.02783 D36 -3.13962 0.00000 -0.00003 0.00000 -0.00002 -3.13964 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001099 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-5.666743D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5331 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0906 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5331 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0912 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5309 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5452 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0943 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0943 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4516 -DE/DX = 0.0 ! ! R17 R(17,18) 1.163 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.5982 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.4501 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.5107 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.592 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.5639 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.0435 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.6222 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.6133 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.5191 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.4663 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.486 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.049 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.7236 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.2772 -DE/DX = 0.0 ! ! A15 A(10,9,13) 108.6852 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.3121 -DE/DX = 0.0 ! ! A17 A(11,9,13) 108.6402 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.1318 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.7405 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.5887 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.8256 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.6186 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.7745 -DE/DX = 0.0 ! ! A24 A(9,13,14) 108.271 -DE/DX = 0.0 ! ! A25 A(13,14,15) 107.2773 -DE/DX = 0.0 ! ! A26 A(13,14,16) 107.2448 -DE/DX = 0.0 ! ! A27 A(13,14,17) 110.8844 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.4792 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.9119 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.9063 -DE/DX = 0.0 ! ! A31 L(14,17,18,3,-1) 179.9911 -DE/DX = -0.0001 ! ! A32 L(14,17,18,3,-2) 180.016 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 178.8288 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 58.4087 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -60.4097 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.9189 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 178.6611 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 59.8426 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.0551 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) -61.365 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 179.8166 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 60.9327 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -178.6653 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -59.8596 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -178.8266 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) -58.4247 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) 60.381 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -59.0444 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 61.3575 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) -179.8367 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) -179.9475 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 59.5582 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.1725 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -59.3964 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -179.8907 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.3786 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) 60.3361 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) -60.1581 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) -179.8888 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 60.9883 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 178.5179 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -60.2606 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -178.2708 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -60.7412 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 60.4803 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) -58.6381 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 58.8916 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -179.887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416541 -2.874782 1.280082 2 1 0 4.507523 -2.891511 1.265667 3 1 0 3.048502 -1.848217 1.277614 4 1 0 3.038603 -3.415666 2.148397 5 6 0 1.369295 -3.599102 0.026055 6 1 0 1.010565 -2.569332 0.028527 7 1 0 1.026086 -4.123499 -0.867226 8 1 0 1.041157 -4.122146 0.924999 9 6 0 3.433351 -5.016008 -0.017075 10 1 0 3.059702 -5.503798 -0.918852 11 1 0 4.524042 -4.984341 -0.018901 12 1 0 3.071153 -5.535035 0.871126 13 7 0 2.902231 -3.580707 0.020079 14 6 0 3.411290 -2.843052 -1.238654 15 1 0 4.504773 -2.881091 -1.217707 16 1 0 3.043554 -3.395013 -2.109097 17 6 0 2.940940 -1.469969 -1.259431 18 7 0 2.563792 -0.369968 -1.275900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091205 0.000000 3 H 1.090548 1.793696 0.000000 4 H 1.090579 1.792115 1.793114 0.000000 5 C 2.507676 3.447578 2.729786 2.706395 0.000000 6 H 2.729178 3.723309 2.496681 3.053371 1.090468 7 H 3.447391 4.264672 3.723898 3.693946 1.091209 8 H 2.706372 3.694078 3.053609 2.446550 1.090574 9 C 2.503547 2.704211 3.443723 2.721431 2.503959 10 H 3.445921 3.700317 4.264723 3.710628 2.716283 11 H 2.713697 2.455671 3.700465 3.060139 3.445771 12 H 2.713574 3.034310 3.709228 2.474714 2.712619 13 N 1.533119 2.145563 2.145766 2.139059 1.533058 14 C 2.518941 2.734172 2.730002 3.455270 2.518103 15 H 2.724562 2.483397 3.068254 3.710267 3.448725 16 H 3.449101 3.712916 3.723226 4.257547 2.720969 17 C 2.940889 3.294098 2.567341 3.925375 2.942065 18 N 3.678902 4.073798 2.990084 4.607335 3.680926 6 7 8 9 10 6 H 0.000000 7 H 1.793892 0.000000 8 H 1.793274 1.792289 0.000000 9 C 3.443573 2.704488 2.721963 0.000000 10 H 3.702375 2.458350 3.063213 1.091217 0.000000 11 H 4.263689 3.700865 3.710097 1.091153 1.795561 12 H 3.708287 3.032590 2.473872 1.090632 1.790287 13 N 2.145076 2.145194 2.139073 1.530868 2.145849 14 C 2.728397 2.732527 3.454708 2.492886 2.702861 15 H 3.722873 3.710483 4.257704 2.673449 3.009341 16 H 3.063369 2.478531 3.707298 2.675093 2.421552 17 C 2.567835 3.295711 3.926188 3.789500 4.049922 18 N 2.991863 4.076831 4.608820 4.891468 5.170069 11 12 13 14 15 11 H 0.000000 12 H 1.790614 0.000000 13 N 2.145222 2.138274 0.000000 14 C 2.703910 3.437097 1.545213 0.000000 15 H 2.420984 3.669047 2.142363 1.094345 0.000000 16 H 3.014420 3.669085 2.141926 1.094332 1.787135 17 C 4.049189 4.591404 2.468574 1.451557 2.106794 18 N 5.168662 5.616499 3.478929 2.614533 3.174356 16 17 18 16 H 0.000000 17 C 2.106717 0.000000 18 N 3.174159 1.162976 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3962938 1.7424019 1.7282092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.59030 -14.43767 -10.40784 -10.36713 -10.36216 Alpha occ. eigenvalues -- -10.36164 -10.34116 -1.21132 -1.10289 -0.97514 Alpha occ. eigenvalues -- -0.93848 -0.93583 -0.83569 -0.74431 -0.72350 Alpha occ. eigenvalues -- -0.71749 -0.66880 -0.65391 -0.61754 -0.60883 Alpha occ. eigenvalues -- -0.59865 -0.59458 -0.59136 -0.59129 -0.51597 Alpha occ. eigenvalues -- -0.51344 -0.50512 Alpha virt. eigenvalues -- -0.17975 -0.13449 -0.11101 -0.07400 -0.07014 Alpha virt. eigenvalues -- -0.06402 -0.04954 -0.02214 -0.01730 -0.01532 Alpha virt. eigenvalues -- -0.00616 -0.00210 -0.00137 0.01812 0.02532 Alpha virt. eigenvalues -- 0.03665 0.04753 0.05050 0.27659 0.43294 Alpha virt. eigenvalues -- 0.43410 0.43911 0.44914 0.48768 0.52264 Alpha virt. eigenvalues -- 0.57705 0.58419 0.59516 0.63306 0.65304 Alpha virt. eigenvalues -- 0.71801 0.75815 0.76137 0.77455 0.83514 Alpha virt. eigenvalues -- 0.84200 0.84449 0.88271 0.88668 0.90204 Alpha virt. eigenvalues -- 0.90991 0.93892 0.94609 0.97366 0.97651 Alpha virt. eigenvalues -- 1.01499 1.02531 1.04562 1.20025 1.26564 Alpha virt. eigenvalues -- 1.31827 1.37510 1.50147 1.77317 1.77514 Alpha virt. eigenvalues -- 1.95695 2.57080 2.85972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.368039 0.358879 0.354488 0.360245 -0.060126 -0.000886 2 H 0.358879 0.430189 -0.019188 -0.019979 0.002587 -0.000007 3 H 0.354488 -0.019188 0.408473 -0.018561 -0.000880 0.001976 4 H 0.360245 -0.019979 -0.018561 0.422533 -0.001175 -0.000195 5 C -0.060126 0.002587 -0.000880 -0.001175 5.368073 0.354515 6 H -0.000886 -0.000007 0.001976 -0.000195 0.354515 0.408503 7 H 0.002589 -0.000074 -0.000007 -0.000002 0.358889 -0.019184 8 H -0.001169 -0.000003 -0.000195 0.002507 0.360289 -0.018547 9 C -0.061325 -0.001002 0.002545 -0.001074 -0.061205 0.002547 10 H 0.002662 -0.000009 -0.000070 -0.000011 -0.000865 -0.000011 11 H -0.000875 0.002456 -0.000010 -0.000196 0.002663 -0.000070 12 H -0.001165 -0.000210 -0.000014 0.002292 -0.001168 -0.000014 13 N 0.181732 -0.025042 -0.024863 -0.024031 0.181619 -0.024905 14 C -0.063132 -0.000505 -0.002671 0.002669 -0.063388 -0.002680 15 H -0.000358 0.002289 -0.000123 -0.000040 0.002464 0.000049 16 H 0.002463 -0.000012 0.000049 -0.000055 -0.000367 -0.000126 17 C -0.006100 -0.000231 0.007412 0.000072 -0.006038 0.007407 18 N -0.001135 0.000008 0.001448 0.000005 -0.001124 0.001437 7 8 9 10 11 12 1 C 0.002589 -0.001169 -0.061325 0.002662 -0.000875 -0.001165 2 H -0.000074 -0.000003 -0.001002 -0.000009 0.002456 -0.000210 3 H -0.000007 -0.000195 0.002545 -0.000070 -0.000010 -0.000014 4 H -0.000002 0.002507 -0.001074 -0.000011 -0.000196 0.002292 5 C 0.358889 0.360289 -0.061205 -0.000865 0.002663 -0.001168 6 H -0.019184 -0.018547 0.002547 -0.000011 -0.000070 -0.000014 7 H 0.430222 -0.019961 -0.000997 0.002439 -0.000009 -0.000212 8 H -0.019961 0.422443 -0.001081 -0.000193 -0.000011 0.002299 9 C -0.000997 -0.001081 5.343474 0.358996 0.359007 0.361555 10 H 0.002439 -0.000193 0.358996 0.428886 -0.020084 -0.019713 11 H -0.000009 -0.000011 0.359007 -0.020084 0.428865 -0.019677 12 H -0.000212 0.002299 0.361555 -0.019713 -0.019677 0.420774 13 N -0.025072 -0.024029 0.183867 -0.024917 -0.024958 -0.024061 14 C -0.000513 0.002674 -0.061863 -0.001174 -0.001182 0.002712 15 H -0.000012 -0.000055 -0.000176 -0.000245 0.002658 -0.000019 16 H 0.002319 -0.000040 -0.000175 0.002653 -0.000241 -0.000020 17 C -0.000230 0.000071 0.002902 0.000032 0.000029 -0.000117 18 N 0.000008 0.000005 -0.000013 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.181732 -0.063132 -0.000358 0.002463 -0.006100 -0.001135 2 H -0.025042 -0.000505 0.002289 -0.000012 -0.000231 0.000008 3 H -0.024863 -0.002671 -0.000123 0.000049 0.007412 0.001448 4 H -0.024031 0.002669 -0.000040 -0.000055 0.000072 0.000005 5 C 0.181619 -0.063388 0.002464 -0.000367 -0.006038 -0.001124 6 H -0.024905 -0.002680 0.000049 -0.000126 0.007407 0.001437 7 H -0.025072 -0.000513 -0.000012 0.002319 -0.000230 0.000008 8 H -0.024029 0.002674 -0.000055 -0.000040 0.000071 0.000005 9 C 0.183867 -0.061863 -0.000176 -0.000175 0.002902 -0.000013 10 H -0.024917 -0.001174 -0.000245 0.002653 0.000032 0.000000 11 H -0.024958 -0.001182 0.002658 -0.000241 0.000029 0.000000 12 H -0.024061 0.002712 -0.000019 -0.000020 -0.000117 0.000000 13 N 7.121612 0.176826 -0.024779 -0.024818 -0.041014 -0.000375 14 C 0.176826 5.553122 0.364353 0.364334 0.065959 -0.080938 15 H -0.024779 0.364353 0.396668 -0.015646 -0.042951 -0.000715 16 H -0.024818 0.364334 -0.015646 0.396745 -0.042977 -0.000716 17 C -0.041014 0.065959 -0.042951 -0.042977 4.968147 0.736570 18 N -0.000375 -0.080938 -0.000715 -0.000716 0.736570 6.736950 Mulliken atomic charges: 1 1 C -0.434825 2 H 0.269853 3 H 0.290192 4 H 0.274996 5 C -0.434762 6 H 0.290190 7 H 0.269807 8 H 0.274995 9 C -0.425980 10 H 0.271626 11 H 0.271635 12 H 0.276759 13 N -0.532794 14 C -0.254603 15 H 0.316638 16 H 0.316631 17 C 0.351058 18 N -0.391417 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.400216 5 C 0.400230 9 C 0.394041 13 N -0.532794 14 C 0.378666 17 C 0.351058 18 N -0.391417 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4087.9715 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7125 Y= -19.6298 Z= 0.2322 Tot= 24.5325 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0320 YY= 33.4151 ZZ= -34.7861 XY= -57.8266 XZ= -0.4516 YZ= 2.1281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1450 YY= 30.5281 ZZ= -37.6731 XY= -57.8266 XZ= -0.4516 YZ= 2.1281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -162.7356 YYY= 55.0102 ZZZ= 34.6126 XYY= 101.8675 XXY= -72.1649 XXZ= 7.0715 XZZ= -97.4651 YZZ= 95.7233 YYZ= 6.4991 XYZ= 7.7314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1476.7555 YYYY= -1326.9890 ZZZZ= -269.9993 XXXY= 355.1394 XXXZ= 70.9635 YYYX= 139.7682 YYYZ= -11.7037 ZZZX= 92.4707 ZZZY= -19.5963 XXYY= -87.3061 XXZZ= -352.1920 YYZZ= -404.6098 XXYZ= 19.5680 YYXZ= 11.5508 ZZXY= 278.9767 N-N= 3.140981563795D+02 E-N=-1.322640954926D+03 KE= 3.019210622365D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\3-21G\C5H11N2(1+)\SCAN-USER-1\21-Jan- 2013\0\\# opt b3lyp/3-21g nosymm geom=connectivity\\CN1\\1,1\C,3.41654 11363,-2.8747824109,1.2800824158\H,4.5075228582,-2.8915114331,1.265666 768\H,3.0485023164,-1.8482172542,1.2776140864\H,3.0386034397,-3.415666 0957,2.1483968725\C,1.3692950983,-3.5991017055,0.0260551447\H,1.010565 0952,-2.5693316854,0.0285265788\H,1.0260856446,-4.1234988778,-0.867225 8195\H,1.0411568938,-4.1221462853,0.9249991065\C,3.4333508003,-5.01600 79039,-0.017075183\H,3.0597022596,-5.5037975668,-0.9188524859\H,4.5240 423201,-4.9843406539,-0.018901336\H,3.071153083,-5.5350354189,0.871125 6244\N,2.9022313696,-3.5807071801,0.0200791181\C,3.4112904849,-2.84305 17478,-1.2386535231\H,4.504773126,-2.8810911695,-1.21770701\H,3.043554 2967,-3.3950127063,-2.1090969359\C,2.9409395343,-1.469969207,-1.259430 9786\N,2.5637921528,-0.369967948,-1.2759001031\\Version=EM64L-G09RevC. 01\HF=-304.7232\RMSD=3.796e-09\RMSF=2.973e-05\Dipole=0.3745869,-2.0970 257,0.5950801\Quadrupole=5.3121033,22.6969068,-28.0090101,-42.9926689, -0.335784,1.5821629\PG=C01 [X(C5H11N2)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 3 minutes 31.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 15:21:53 2013.