Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73552/Gau-31077.inp -scrdir=/home/scan-user-1/run/73552/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31078. 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 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3931470.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=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; ------------------------- Ammonium EWG Optimisation ------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14025 1.34687 1.2574 H 0.92975 1.34684 1.25741 H -0.49689 2.35569 1.2574 H -0.49694 0.84248 2.13106 C -0.14028 -0.83102 0. H -0.49695 -1.33541 0.87365 H -0.49695 -1.33542 -0.87365 H 0.92972 -0.83103 0. C -2.19359 0.62093 0. H -2.55025 1.62974 0. H -2.55027 0.11654 -0.87365 H -2.55027 0.11653 0.87365 C -0.14025 1.34687 -1.2574 H 0.92975 1.34703 -1.25731 H -0.49707 2.35562 -1.2575 N -0.65359 0.62092 0. C -0.65337 0.62075 -2.51481 N -1.0354 0.08012 -3.451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,16) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4713 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,17,18,7,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,17,18,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 179.9989 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 179.9989 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -60.0011 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -60.0011 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 59.9989 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9998 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -60.0001 estimate D2E/DX2 ! ! D12 D(6,5,16,13) 179.9999 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 59.9999 estimate D2E/DX2 ! ! D15 D(7,5,16,13) -60.0001 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.9999 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 59.9999 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 59.9999 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 179.9999 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0001 estimate D2E/DX2 ! ! D22 D(11,9,16,1) 179.9999 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -60.0001 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9999 estimate D2E/DX2 ! ! D25 D(12,9,16,1) -60.0001 estimate D2E/DX2 ! ! D26 D(12,9,16,5) 59.9999 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9999 estimate D2E/DX2 ! ! D28 D(14,13,16,1) 59.9889 estimate D2E/DX2 ! ! D29 D(14,13,16,5) -60.0111 estimate D2E/DX2 ! ! D30 D(14,13,16,9) 179.9889 estimate D2E/DX2 ! ! D31 D(15,13,16,1) -60.0111 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 179.9889 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 59.9889 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 179.9889 estimate D2E/DX2 ! ! D35 D(17,13,16,5) 59.9889 estimate D2E/DX2 ! ! D36 D(17,13,16,9) -60.0111 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 -0.140253 1.346871 1.257405 2 1 0 0.929747 1.346841 1.257414 3 1 0 -0.496891 2.355687 1.257395 4 1 0 -0.496941 0.842484 2.131056 5 6 0 -0.140279 -0.831017 0.000000 6 1 0 -0.496950 -1.335415 0.873653 7 1 0 -0.496954 -1.335416 -0.873650 8 1 0 0.929721 -0.831030 -0.000002 9 6 0 -2.193595 0.620934 0.000000 10 1 0 -2.550249 1.629744 0.000002 11 1 0 -2.550267 0.116537 -0.873652 12 1 0 -2.550268 0.116534 0.873650 13 6 0 -0.140253 1.346871 -1.257405 14 1 0 0.929747 1.347027 -1.257307 15 1 0 -0.497066 2.355625 -1.257503 16 7 0 -0.653595 0.620915 0.000000 17 6 0 -0.653365 0.620752 -2.514809 18 7 0 -1.035401 0.080122 -3.451004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732968 3.444314 2.732986 0.000000 6 H 2.732976 3.062227 3.710996 2.514817 1.070000 7 H 3.444314 3.710986 4.262112 3.710998 1.070000 8 H 2.732979 2.514800 3.710989 3.062258 1.070000 9 C 2.514809 3.444314 2.732986 2.732969 2.514810 10 H 2.732977 3.710996 2.514818 3.062229 3.444314 11 H 3.444314 4.262112 3.710998 3.710987 2.732978 12 H 2.732978 3.710989 3.062257 2.514801 2.732977 13 C 2.514810 2.732987 2.732969 3.444315 2.514809 14 H 2.732888 2.514721 3.062094 3.710931 2.733067 15 H 2.733068 3.062393 2.514899 3.711055 3.444314 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 C 3.875582 4.154891 4.154998 4.653783 2.948755 18 N 4.957324 5.256956 5.257110 5.659552 3.679789 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732979 2.732976 3.444314 0.000000 10 H 3.710993 3.710992 4.262112 1.070000 0.000000 11 H 3.062246 2.514809 3.710993 1.070000 1.747303 12 H 2.514810 3.062240 3.710993 1.070000 1.747303 13 C 3.444314 2.732978 2.732976 2.514809 2.732978 14 H 3.711058 3.062380 2.514906 3.444314 3.710947 15 H 4.262112 3.710947 3.711038 2.732888 2.514713 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 C 3.915702 2.558214 3.307278 2.948995 3.307644 18 N 4.582175 2.989385 4.074471 3.680124 4.074988 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732976 3.444314 0.000000 14 H 3.711038 4.262112 1.070000 0.000000 15 H 3.062106 3.710927 1.070000 1.747303 0.000000 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 C 2.558489 3.915882 1.540000 2.148263 2.148263 18 N 2.989797 4.582443 2.686600 3.206113 3.206113 16 17 18 16 N 0.000000 17 C 2.514809 0.000000 18 N 3.513924 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): 4.4074753 1.7077746 1.6987982 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9406106300 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=85286665. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.384940007 A.U. after 14 cycles Convg = 0.4129D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66948 -14.50896 -10.47429 -10.42569 -10.41952 Alpha occ. eigenvalues -- -10.41951 -10.40141 -1.19926 -1.07859 -0.96298 Alpha occ. eigenvalues -- -0.93810 -0.93545 -0.83773 -0.73273 -0.72161 Alpha occ. eigenvalues -- -0.71625 -0.66459 -0.65269 -0.61994 -0.60979 Alpha occ. eigenvalues -- -0.59960 -0.59703 -0.59296 -0.59260 -0.52113 Alpha occ. eigenvalues -- -0.50946 -0.50310 Alpha virt. eigenvalues -- -0.17584 -0.12991 -0.11993 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07936 -0.06025 -0.04123 -0.03668 -0.03489 Alpha virt. eigenvalues -- -0.03005 -0.01726 -0.01640 0.00522 0.00647 Alpha virt. eigenvalues -- 0.02825 0.02888 0.03747 0.17562 0.27217 Alpha virt. eigenvalues -- 0.27272 0.28131 0.29187 0.34405 0.35073 Alpha virt. eigenvalues -- 0.39289 0.42544 0.44924 0.46904 0.48224 Alpha virt. eigenvalues -- 0.52676 0.53100 0.55533 0.57973 0.59378 Alpha virt. eigenvalues -- 0.61779 0.62271 0.63715 0.64648 0.67513 Alpha virt. eigenvalues -- 0.68573 0.68953 0.69525 0.72859 0.73989 Alpha virt. eigenvalues -- 0.74377 0.75909 0.78541 0.79269 0.79877 Alpha virt. eigenvalues -- 0.81813 0.82515 1.00069 1.03727 1.09551 Alpha virt. eigenvalues -- 1.23147 1.23538 1.25002 1.25494 1.27710 Alpha virt. eigenvalues -- 1.30226 1.34780 1.37181 1.44354 1.51429 Alpha virt. eigenvalues -- 1.53930 1.57775 1.58157 1.59215 1.62321 Alpha virt. eigenvalues -- 1.63579 1.63960 1.65462 1.67148 1.74983 Alpha virt. eigenvalues -- 1.78522 1.82961 1.83203 1.84063 1.84454 Alpha virt. eigenvalues -- 1.87860 1.88659 1.89189 1.90868 1.92948 Alpha virt. eigenvalues -- 1.93269 1.94859 1.95365 1.97313 2.08002 Alpha virt. eigenvalues -- 2.11889 2.13468 2.18141 2.21219 2.22022 Alpha virt. eigenvalues -- 2.31433 2.38268 2.40891 2.44237 2.44885 Alpha virt. eigenvalues -- 2.46267 2.49645 2.50801 2.52530 2.54152 Alpha virt. eigenvalues -- 2.61878 2.69390 2.69763 2.70642 2.71961 Alpha virt. eigenvalues -- 2.71984 2.75508 2.75569 2.79877 2.96152 Alpha virt. eigenvalues -- 3.03263 3.07847 3.08297 3.18222 3.23851 Alpha virt. eigenvalues -- 3.24381 3.25353 3.25566 3.26960 3.33121 Alpha virt. eigenvalues -- 3.34692 3.87143 3.95781 4.05022 4.29246 Alpha virt. eigenvalues -- 4.32330 4.33053 4.51490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904778 0.391813 0.391812 0.394439 -0.039546 -0.002277 2 H 0.391813 0.492368 -0.024516 -0.023254 -0.002385 -0.000350 3 H 0.391812 -0.024516 0.492373 -0.023252 0.003344 0.000025 4 H 0.394439 -0.023254 -0.023252 0.481581 -0.002487 0.002448 5 C -0.039546 -0.002385 0.003344 -0.002487 4.935250 0.391914 6 H -0.002277 -0.000350 0.000025 0.002448 0.391914 0.486640 7 H 0.003146 0.000015 -0.000153 -0.000007 0.389964 -0.021427 8 H -0.002239 0.002685 0.000001 -0.000322 0.390964 -0.023828 9 C -0.039554 0.003344 -0.002386 -0.002487 -0.040150 -0.002637 10 H -0.002240 0.000001 0.002686 -0.000322 0.003293 0.000024 11 H 0.003146 -0.000153 0.000015 -0.000007 -0.002418 -0.000293 12 H -0.002275 0.000025 -0.000350 0.002448 -0.002635 0.002687 13 C -0.039552 -0.002311 -0.002308 0.003086 -0.040647 0.003485 14 H -0.001590 0.002723 -0.000352 -0.000039 -0.002408 -0.000042 15 H -0.001590 -0.000352 0.002723 -0.000039 0.003238 -0.000130 16 N 0.233563 -0.027026 -0.027023 -0.025268 0.231638 -0.025924 17 C 0.003286 0.000057 0.000057 -0.000155 -0.006562 0.000190 18 N -0.000036 0.000001 0.000001 0.000000 -0.001786 0.000029 7 8 9 10 11 12 1 C 0.003146 -0.002239 -0.039554 -0.002240 0.003146 -0.002275 2 H 0.000015 0.002685 0.003344 0.000001 -0.000153 0.000025 3 H -0.000153 0.000001 -0.002386 0.002686 0.000015 -0.000350 4 H -0.000007 -0.000322 -0.002487 -0.000322 -0.000007 0.002448 5 C 0.389964 0.390964 -0.040150 0.003293 -0.002418 -0.002635 6 H -0.021427 -0.023828 -0.002637 0.000024 -0.000293 0.002687 7 H 0.465902 -0.022934 -0.002418 0.000029 0.002281 -0.000293 8 H -0.022934 0.494094 0.003293 -0.000166 0.000029 0.000024 9 C -0.002418 0.003293 4.935174 0.390960 0.389974 0.391920 10 H 0.000029 -0.000166 0.390960 0.494125 -0.022939 -0.023830 11 H 0.002281 0.000029 0.389974 -0.022939 0.465925 -0.021428 12 H -0.000293 0.000024 0.391920 -0.023830 -0.021428 0.486654 13 C -0.005304 -0.001170 -0.040642 -0.001172 -0.005298 0.003485 14 H -0.000268 0.002715 0.003238 0.000010 0.000106 -0.000130 15 H 0.000106 0.000010 -0.002409 0.002716 -0.000269 -0.000042 16 N -0.026577 -0.027922 0.231590 -0.027924 -0.026579 -0.025922 17 C 0.009994 -0.000950 -0.006551 -0.000949 0.009988 0.000190 18 N 0.002386 -0.000012 -0.001783 -0.000012 0.002383 0.000029 13 14 15 16 17 18 1 C -0.039552 -0.001590 -0.001590 0.233563 0.003286 -0.000036 2 H -0.002311 0.002723 -0.000352 -0.027026 0.000057 0.000001 3 H -0.002308 -0.000352 0.002723 -0.027023 0.000057 0.000001 4 H 0.003086 -0.000039 -0.000039 -0.025268 -0.000155 0.000000 5 C -0.040647 -0.002408 0.003238 0.231638 -0.006562 -0.001786 6 H 0.003485 -0.000042 -0.000130 -0.025924 0.000190 0.000029 7 H -0.005304 -0.000268 0.000106 -0.026577 0.009994 0.002386 8 H -0.001170 0.002715 0.000010 -0.027922 -0.000950 -0.000012 9 C -0.040642 0.003238 -0.002409 0.231590 -0.006551 -0.001783 10 H -0.001172 0.000010 0.002716 -0.027924 -0.000949 -0.000012 11 H -0.005298 0.000106 -0.000269 -0.026579 0.009988 0.002383 12 H 0.003485 -0.000130 -0.000042 -0.025922 0.000190 0.000029 13 C 5.000396 0.388729 0.388719 0.224244 0.271260 -0.065448 14 H 0.388729 0.464478 -0.022329 -0.028309 -0.027202 -0.000169 15 H 0.388719 -0.022329 0.464481 -0.028308 -0.027193 -0.000168 16 N 0.224244 -0.028309 -0.028308 6.840630 -0.035144 -0.000675 17 C 0.271260 -0.027202 -0.027193 -0.035144 4.672992 0.797240 18 N -0.065448 -0.000169 -0.000168 -0.000675 0.797240 6.658088 Mulliken atomic charges: 1 1 C -0.195085 2 H 0.187315 3 H 0.187304 4 H 0.193638 5 C -0.208581 6 H 0.189465 7 H 0.205559 8 H 0.185728 9 C -0.208478 10 H 0.185710 11 H 0.205538 12 H 0.189444 13 C -0.079551 14 H 0.220840 15 H 0.220835 16 N -0.429065 17 C 0.339452 18 N -0.390069 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.373172 5 C 0.372171 9 C 0.372213 13 C 0.362125 16 N -0.429065 17 C 0.339452 18 N -0.390069 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1065.2883 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3222 Y= 4.1387 Z= 2.3858 Tot= 5.3116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2712 YY= -30.9753 ZZ= -45.4050 XY= -2.2078 XZ= -3.9680 YZ= -1.9280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2793 YY= 5.5752 ZZ= -8.8545 XY= -2.2078 XZ= -3.9680 YZ= -1.9280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.7985 YYY= -52.3777 ZZZ= 133.8883 XYY= 24.5137 XXY= -16.5078 XXZ= 34.0950 XZZ= 40.9567 YZZ= -12.2215 YYZ= 27.3304 XYZ= 0.7744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.1348 YYYY= -240.8710 ZZZZ= -909.8503 XXXY= 34.7443 XXXZ= -86.8868 YYYX= 33.9257 YYYZ= 18.4132 ZZZX= -137.8355 ZZZY= 11.8529 XXYY= -92.7326 XXZZ= -194.1376 YYZZ= -158.2378 XXYZ= 6.4134 YYXZ= -26.4514 ZZXY= 14.2099 N-N= 3.129406106300D+02 E-N=-1.324304552579D+03 KE= 3.034800453297D+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 -0.005639324 -0.008013078 -0.019313632 2 1 0.014717556 -0.001744217 -0.002418117 3 1 -0.006598774 0.013304086 -0.002430670 4 1 -0.006551118 -0.009256053 0.009091746 5 6 -0.006553124 0.017763498 0.000057279 6 1 -0.006509055 -0.003286334 0.012858216 7 1 -0.006258635 -0.004130927 -0.012246205 8 1 0.014702657 0.003299303 0.000219250 9 6 0.018862705 -0.000233736 0.000060926 10 1 -0.001732277 0.014970767 0.000217302 11 1 -0.001789697 -0.007313719 -0.012237681 12 1 -0.000852939 -0.007235170 0.012861239 13 6 -0.026106712 -0.036992996 -0.024693725 14 1 0.015289516 -0.001865488 0.001723363 15 1 -0.006908773 0.013796475 0.001733442 16 7 -0.002395631 -0.003357577 0.003342867 17 6 0.025455893 0.036043058 0.057332409 18 7 -0.011132268 -0.015747893 -0.026158009 ------------------------------------------------------------------- Cartesian Forces: Max 0.057332409 RMS 0.015281359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039795159 RMS 0.008470795 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 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 --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.66141046D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04309290 RMS(Int)= 0.00055899 Iteration 2 RMS(Cart)= 0.00090495 RMS(Int)= 0.00012664 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01472 0.00000 0.03785 0.03785 2.05985 R2 2.02201 0.01474 0.00000 0.03791 0.03791 2.05991 R3 2.02201 0.01397 0.00000 0.03592 0.03592 2.05793 R4 2.91018 -0.01635 0.00000 -0.05419 -0.05419 2.85599 R5 2.02201 0.01422 0.00000 0.03657 0.03657 2.05857 R6 2.02201 0.01403 0.00000 0.03608 0.03608 2.05809 R7 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R8 2.91018 -0.01440 0.00000 -0.04773 -0.04773 2.86245 R9 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R10 2.02201 0.01404 0.00000 0.03609 0.03609 2.05809 R11 2.02201 0.01419 0.00000 0.03649 0.03649 2.05850 R12 2.91018 -0.01449 0.00000 -0.04800 -0.04800 2.86217 R13 2.02201 0.01529 0.00000 0.03932 0.03932 2.06133 R14 2.02201 0.01531 0.00000 0.03936 0.03936 2.06137 R15 2.91018 -0.01150 0.00000 -0.03809 -0.03809 2.87209 R16 2.91018 -0.03980 0.00000 -0.13186 -0.13186 2.77832 R17 2.16676 0.03249 0.00000 0.02344 0.02344 2.19020 A1 1.91063 0.00317 0.00000 0.02083 0.02076 1.93139 A2 1.91063 0.00345 0.00000 0.01819 0.01791 1.92855 A3 1.91063 -0.00269 0.00000 -0.01446 -0.01463 1.89600 A4 1.91063 0.00346 0.00000 0.01808 0.01780 1.92843 A5 1.91063 -0.00275 0.00000 -0.01486 -0.01503 1.89560 A6 1.91063 -0.00465 0.00000 -0.02777 -0.02804 1.88260 A7 1.91063 0.00358 0.00000 0.01985 0.01961 1.93025 A8 1.91063 0.00362 0.00000 0.01873 0.01840 1.92904 A9 1.91063 -0.00458 0.00000 -0.02702 -0.02730 1.88334 A10 1.91063 0.00330 0.00000 0.02086 0.02075 1.93139 A11 1.91063 -0.00271 0.00000 -0.01450 -0.01466 1.89597 A12 1.91063 -0.00320 0.00000 -0.01792 -0.01813 1.89250 A13 1.91063 0.00335 0.00000 0.02120 0.02109 1.93173 A14 1.91063 0.00368 0.00000 0.01903 0.01869 1.92933 A15 1.91063 -0.00328 0.00000 -0.01837 -0.01858 1.89205 A16 1.91063 0.00362 0.00000 0.02007 0.01983 1.93046 A17 1.91063 -0.00271 0.00000 -0.01443 -0.01460 1.89603 A18 1.91063 -0.00466 0.00000 -0.02751 -0.02779 1.88284 A19 1.91063 0.00296 0.00000 0.01393 0.01364 1.92427 A20 1.91063 -0.00359 0.00000 -0.01965 -0.01973 1.89090 A21 1.91063 -0.00032 0.00000 0.00238 0.00249 1.91312 A22 1.91063 -0.00365 0.00000 -0.02004 -0.02012 1.89051 A23 1.91063 -0.00032 0.00000 0.00219 0.00231 1.91294 A24 1.91063 0.00492 0.00000 0.02120 0.02131 1.93194 A25 1.91063 0.00039 0.00000 -0.00218 -0.00211 1.90852 A26 1.91063 0.00034 0.00000 -0.00269 -0.00263 1.90801 A27 1.91063 -0.00257 0.00000 -0.02385 -0.02379 1.88685 A28 1.91063 -0.00089 0.00000 0.00229 0.00214 1.91277 A29 1.91063 0.00137 0.00000 0.01333 0.01319 1.92382 A30 1.91063 0.00136 0.00000 0.01310 0.01295 1.92358 A31 3.14159 -0.00121 0.00000 -0.01802 -0.01802 3.12358 A32 3.14159 -0.00069 0.00000 -0.01027 -0.01027 3.13132 D1 1.04718 0.00006 0.00000 -0.00334 -0.00323 1.04395 D2 3.14157 -0.00059 0.00000 -0.00351 -0.00351 3.13806 D3 -1.04722 -0.00028 0.00000 -0.00372 -0.00366 -1.05088 D4 3.14157 0.00062 0.00000 0.00422 0.00421 -3.13740 D5 -1.04722 -0.00003 0.00000 0.00404 0.00393 -1.04329 D6 1.04718 0.00028 0.00000 0.00383 0.00378 1.05096 D7 -1.04722 0.00032 0.00000 0.00025 0.00031 -1.04691 D8 1.04718 -0.00032 0.00000 0.00008 0.00003 1.04721 D9 3.14157 -0.00002 0.00000 -0.00013 -0.00013 3.14145 D10 1.04719 0.00061 0.00000 0.00383 0.00387 1.05107 D11 -1.04720 0.00051 0.00000 0.00706 0.00708 -1.04012 D12 3.14159 -0.00145 0.00000 -0.01855 -0.01853 3.12306 D13 3.14159 0.00053 0.00000 0.00272 0.00278 -3.13882 D14 1.04720 0.00042 0.00000 0.00595 0.00598 1.05318 D15 -1.04720 -0.00154 0.00000 -0.01966 -0.01963 -1.06683 D16 -1.04720 0.00095 0.00000 0.00842 0.00837 -1.03883 D17 3.14159 0.00084 0.00000 0.01165 0.01158 -3.13002 D18 1.04720 -0.00112 0.00000 -0.01396 -0.01403 1.03316 D19 1.04720 -0.00097 0.00000 -0.00835 -0.00830 1.03890 D20 3.14159 -0.00084 0.00000 -0.01127 -0.01119 3.13040 D21 -1.04720 0.00113 0.00000 0.01449 0.01456 -1.03264 D22 3.14159 -0.00054 0.00000 -0.00247 -0.00252 3.13907 D23 -1.04720 -0.00040 0.00000 -0.00538 -0.00541 -1.05261 D24 1.04720 0.00156 0.00000 0.02037 0.02034 1.06754 D25 -1.04720 -0.00062 0.00000 -0.00357 -0.00361 -1.05081 D26 1.04720 -0.00048 0.00000 -0.00648 -0.00650 1.04070 D27 3.14159 0.00148 0.00000 0.01927 0.01925 -3.12234 D28 1.04700 -0.00039 0.00000 -0.00352 -0.00341 1.04359 D29 -1.04739 -0.00013 0.00000 0.00560 0.00579 -1.04160 D30 3.14140 -0.00071 0.00000 -0.01340 -0.01337 3.12803 D31 -1.04739 0.00041 0.00000 0.00373 0.00362 -1.04378 D32 3.14140 0.00067 0.00000 0.01284 0.01282 -3.12897 D33 1.04700 0.00010 0.00000 -0.00615 -0.00635 1.04066 D34 3.14140 0.00003 0.00000 0.00034 0.00034 -3.14145 D35 1.04700 0.00029 0.00000 0.00946 0.00954 1.05655 D36 -1.04739 -0.00029 0.00000 -0.00954 -0.00962 -1.05702 Item Value Threshold Converged? Maximum Force 0.039795 0.000450 NO RMS Force 0.008471 0.000300 NO Maximum Displacement 0.138609 0.001800 NO RMS Displacement 0.043318 0.001200 NO Predicted change in Energy=-8.768976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148061 1.336091 1.207042 2 1 0 0.941676 1.324837 1.184538 3 1 0 -0.522675 2.359498 1.184047 4 1 0 -0.516659 0.814948 2.089360 5 6 0 -0.157414 -0.821266 0.006489 6 1 0 -0.529057 -1.296938 0.913297 7 1 0 -0.533170 -1.335047 -0.877233 8 1 0 0.932384 -0.800423 0.004946 9 6 0 -2.178257 0.608197 0.006510 10 1 0 -2.521128 1.642861 0.004582 11 1 0 -2.537620 0.082285 -0.876896 12 1 0 -2.502437 0.099782 0.913715 13 6 0 -0.152546 1.329376 -1.246903 14 1 0 0.937958 1.321982 -1.222230 15 1 0 -0.523861 2.354761 -1.222110 16 7 0 -0.663771 0.606220 -0.011743 17 6 0 -0.623037 0.663835 -2.470525 18 7 0 -1.005437 0.123067 -3.421643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090027 0.000000 3 H 1.090058 1.793000 0.000000 4 H 1.089009 1.790372 1.790325 0.000000 5 C 2.468928 2.683572 3.411352 2.672940 0.000000 6 H 2.676618 3.018333 3.666452 2.417300 1.089350 7 H 3.409910 3.674378 4.230680 3.663799 1.089095 8 H 2.679008 2.430690 3.673224 3.008975 1.089999 9 C 2.468361 3.411057 2.682275 2.672437 2.475313 10 H 2.677959 3.672117 2.428686 3.008261 3.414538 11 H 3.409519 4.230715 3.673307 3.663298 2.694838 12 H 2.675367 3.665518 3.016430 2.415971 2.677783 13 C 2.453958 2.666317 2.666020 3.395271 2.489232 14 H 2.661014 2.406772 3.000009 3.652345 2.702426 15 H 2.660769 3.000082 2.406161 3.651973 3.425038 16 N 1.511326 2.127195 2.126924 2.116564 1.514743 17 C 3.768558 4.030476 4.030043 4.563628 2.925394 18 N 4.861198 5.143190 5.142671 5.575730 3.655543 6 7 8 9 10 6 H 0.000000 7 H 1.790940 0.000000 8 H 1.790933 1.792181 0.000000 9 C 2.677996 2.695090 3.414719 0.000000 10 H 3.665587 3.687480 4.230412 1.089997 0.000000 11 H 3.023470 2.454923 3.687513 1.089097 1.792393 12 H 2.417655 3.023945 3.665273 1.089311 1.791079 13 C 3.421366 2.716741 2.698192 2.488905 2.697159 14 H 3.683931 3.056640 2.451652 3.424922 3.684197 15 H 4.230235 3.705902 3.685309 2.701299 2.449622 16 N 2.120343 2.129471 2.127589 1.514598 2.127126 17 C 3.911996 2.557770 3.269762 2.925322 3.269159 18 N 4.586399 2.970380 4.043452 3.655557 4.043033 11 12 13 14 15 11 H 0.000000 12 H 1.791042 0.000000 13 C 2.716748 3.420842 0.000000 14 H 3.706177 4.229935 1.090808 0.000000 15 H 3.055903 3.682586 1.090827 1.789846 0.000000 16 N 2.129391 2.119822 1.519844 2.131462 2.131187 17 C 2.558023 3.911954 1.470224 2.104306 2.104188 18 N 2.970688 4.586599 2.629087 3.170426 3.170224 16 17 18 16 N 0.000000 17 C 2.459794 0.000000 18 N 3.460866 1.159002 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): 4.4891567 1.7663425 1.7505442 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3806414485 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=85286505. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393490010 A.U. after 13 cycles Convg = 0.3236D-08 -V/T = 2.0098 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 -0.000505720 -0.000738482 -0.002064429 2 1 0.000172545 0.000495347 0.001134730 3 1 0.000404243 0.000331516 0.001113815 4 1 0.000657596 0.000934046 0.001166139 5 6 -0.000723036 0.002085728 -0.000299316 6 1 0.000488334 -0.000857310 -0.000112841 7 1 0.000404874 -0.001010428 0.000119330 8 1 0.000227645 -0.001044155 0.000089352 9 6 0.002162606 0.000002434 -0.000280394 10 1 -0.001091142 -0.000144315 0.000087825 11 1 -0.001070968 0.000059149 0.000115417 12 1 -0.000983291 0.000173132 -0.000092139 13 6 -0.004662005 -0.006620399 -0.008564768 14 1 0.001464427 0.001690126 0.001192517 15 1 0.001106716 0.001963608 0.001223928 16 7 -0.000115244 -0.000277985 0.002404461 17 6 0.002500638 0.003573046 0.003847098 18 7 -0.000438217 -0.000615058 -0.001080726 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564768 RMS 0.002021172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004299690 RMS 0.001028089 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= -8.55D-03 DEPred=-8.77D-03 R= 9.75D-01 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0722D-01 Trust test= 9.75D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04560 Eigenvalues --- 0.04781 0.04885 0.05044 0.05047 0.05662 Eigenvalues --- 0.05874 0.05889 0.05891 0.05964 0.05965 Eigenvalues --- 0.05969 0.06110 0.14265 0.14487 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16883 Eigenvalues --- 0.22120 0.27170 0.28519 0.28519 0.28519 Eigenvalues --- 0.30211 0.36882 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37926 1.36366 RFO step: Lambda=-5.37755131D-04 EMin= 2.29999469D-03 Quartic linear search produced a step of 0.01204. Iteration 1 RMS(Cart)= 0.01482090 RMS(Int)= 0.00011297 Iteration 2 RMS(Cart)= 0.00014751 RMS(Int)= 0.00004174 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 0.00014 0.00046 0.00115 0.00161 2.06146 R2 2.05991 0.00015 0.00046 0.00117 0.00163 2.06154 R3 2.05793 0.00027 0.00043 0.00147 0.00190 2.05983 R4 2.85599 0.00183 -0.00065 0.00541 0.00476 2.86075 R5 2.05857 0.00012 0.00044 0.00105 0.00149 2.06007 R6 2.05809 0.00024 0.00043 0.00137 0.00181 2.05990 R7 2.05980 0.00021 0.00046 0.00132 0.00177 2.06157 R8 2.86245 0.00091 -0.00057 0.00227 0.00170 2.86414 R9 2.05980 0.00021 0.00045 0.00132 0.00178 2.06157 R10 2.05809 0.00023 0.00043 0.00136 0.00179 2.05988 R11 2.05850 0.00013 0.00044 0.00110 0.00153 2.06003 R12 2.86217 0.00098 -0.00058 0.00253 0.00195 2.86412 R13 2.06133 0.00148 0.00047 0.00481 0.00528 2.06661 R14 2.06137 0.00149 0.00047 0.00485 0.00532 2.06669 R15 2.87209 0.00273 -0.00046 0.00893 0.00847 2.88056 R16 2.77832 -0.00430 -0.00159 -0.01784 -0.01942 2.75890 R17 2.19020 0.00132 0.00028 0.00146 0.00175 2.19194 A1 1.93139 -0.00119 0.00025 -0.00696 -0.00674 1.92465 A2 1.92855 -0.00150 0.00022 -0.00914 -0.00898 1.91957 A3 1.89600 0.00125 -0.00018 0.00768 0.00747 1.90347 A4 1.92843 -0.00149 0.00021 -0.00915 -0.00898 1.91945 A5 1.89560 0.00121 -0.00018 0.00738 0.00716 1.90277 A6 1.88260 0.00188 -0.00034 0.01128 0.01090 1.89349 A7 1.93025 -0.00103 0.00024 -0.00599 -0.00578 1.92447 A8 1.92904 -0.00108 0.00022 -0.00713 -0.00692 1.92211 A9 1.88334 0.00100 -0.00033 0.00559 0.00524 1.88857 A10 1.93139 -0.00107 0.00025 -0.00590 -0.00568 1.92570 A11 1.89597 0.00120 -0.00018 0.00755 0.00735 1.90332 A12 1.89250 0.00113 -0.00022 0.00673 0.00648 1.89899 A13 1.93173 -0.00109 0.00025 -0.00608 -0.00586 1.92587 A14 1.92933 -0.00111 0.00023 -0.00718 -0.00698 1.92234 A15 1.89205 0.00118 -0.00022 0.00700 0.00675 1.89880 A16 1.93046 -0.00102 0.00024 -0.00590 -0.00569 1.92477 A17 1.89603 0.00116 -0.00018 0.00729 0.00709 1.90312 A18 1.88284 0.00102 -0.00033 0.00575 0.00539 1.88823 A19 1.92427 -0.00101 0.00016 -0.02130 -0.02139 1.90288 A20 1.89090 -0.00097 -0.00024 -0.00843 -0.00880 1.88210 A21 1.91312 -0.00037 0.00003 0.00803 0.00802 1.92115 A22 1.89051 -0.00100 -0.00024 -0.00868 -0.00905 1.88146 A23 1.91294 -0.00036 0.00003 0.00800 0.00800 1.92093 A24 1.93194 0.00370 0.00026 0.02183 0.02206 1.95400 A25 1.90852 0.00012 -0.00003 0.00136 0.00133 1.90985 A26 1.90801 0.00012 -0.00003 0.00126 0.00123 1.90923 A27 1.88685 -0.00029 -0.00029 -0.00413 -0.00442 1.88243 A28 1.91277 -0.00004 0.00003 0.00138 0.00140 1.91417 A29 1.92382 0.00005 0.00016 0.00010 0.00026 1.92408 A30 1.92358 0.00004 0.00016 -0.00001 0.00014 1.92373 A31 3.12358 -0.00001 -0.00022 -0.00045 -0.00067 3.12291 A32 3.13132 0.00000 -0.00012 -0.00013 -0.00025 3.13107 D1 1.04395 -0.00006 -0.00004 -0.00299 -0.00302 1.04093 D2 3.13806 0.00003 -0.00004 0.00029 0.00025 3.13832 D3 -1.05088 -0.00002 -0.00004 -0.00145 -0.00148 -1.05236 D4 -3.13740 -0.00003 0.00005 -0.00252 -0.00248 -3.13988 D5 -1.04329 0.00006 0.00005 0.00075 0.00079 -1.04249 D6 1.05096 0.00001 0.00005 -0.00098 -0.00094 1.05001 D7 -1.04691 -0.00005 0.00000 -0.00285 -0.00284 -1.04975 D8 1.04721 0.00004 0.00000 0.00043 0.00043 1.04763 D9 3.14145 -0.00001 0.00000 -0.00131 -0.00131 3.14014 D10 1.05107 0.00010 0.00005 -0.00028 -0.00023 1.05084 D11 -1.04012 -0.00009 0.00009 -0.00349 -0.00341 -1.04353 D12 3.12306 -0.00015 -0.00022 -0.00444 -0.00466 3.11839 D13 -3.13882 0.00012 0.00003 0.00005 0.00008 -3.13874 D14 1.05318 -0.00007 0.00007 -0.00316 -0.00309 1.05008 D15 -1.06683 -0.00012 -0.00024 -0.00411 -0.00435 -1.07118 D16 -1.03883 0.00019 0.00010 0.00128 0.00138 -1.03744 D17 -3.13002 0.00000 0.00014 -0.00194 -0.00179 -3.13181 D18 1.03316 -0.00006 -0.00017 -0.00288 -0.00305 1.03011 D19 1.03890 -0.00019 -0.00010 -0.00103 -0.00113 1.03777 D20 3.13040 0.00001 -0.00013 0.00225 0.00211 3.13251 D21 -1.03264 0.00007 0.00018 0.00326 0.00344 -1.02920 D22 3.13907 -0.00013 -0.00003 -0.00001 -0.00004 3.13903 D23 -1.05261 0.00006 -0.00007 0.00326 0.00320 -1.04941 D24 1.06754 0.00012 0.00024 0.00428 0.00453 1.07207 D25 -1.05081 -0.00011 -0.00004 0.00036 0.00032 -1.05049 D26 1.04070 0.00008 -0.00008 0.00363 0.00356 1.04425 D27 -3.12234 0.00015 0.00023 0.00465 0.00488 -3.11746 D28 1.04359 -0.00115 -0.00004 -0.01429 -0.01427 1.02933 D29 -1.04160 -0.00115 0.00007 -0.01349 -0.01336 -1.05496 D30 3.12803 -0.00116 -0.00016 -0.01527 -0.01537 3.11266 D31 -1.04378 0.00117 0.00004 0.02095 0.02093 -1.02284 D32 -3.12897 0.00117 0.00015 0.02175 0.02184 -3.10713 D33 1.04066 0.00117 -0.00008 0.01997 0.01983 1.06049 D34 -3.14145 0.00002 0.00000 0.00344 0.00344 -3.13800 D35 1.05655 0.00001 0.00011 0.00424 0.00435 1.06090 D36 -1.05702 0.00001 -0.00012 0.00245 0.00234 -1.05468 Item Value Threshold Converged? Maximum Force 0.004300 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.057994 0.001800 NO RMS Displacement 0.014769 0.001200 NO Predicted change in Energy=-2.707430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145897 1.340171 1.200721 2 1 0 0.944774 1.332102 1.181149 3 1 0 -0.516809 2.365850 1.178049 4 1 0 -0.506154 0.833620 2.096126 5 6 0 -0.159462 -0.827784 0.011215 6 1 0 -0.522993 -1.303716 0.922115 7 1 0 -0.536131 -1.354074 -0.865912 8 1 0 0.931357 -0.812942 0.005003 9 6 0 -2.183076 0.602602 0.009789 10 1 0 -2.532862 1.635914 0.001839 11 1 0 -2.552492 0.070707 -0.867032 12 1 0 -2.510925 0.102314 0.921160 13 6 0 -0.157576 1.320810 -1.254860 14 1 0 0.935354 1.322004 -1.216476 15 1 0 -0.516911 2.352915 -1.213703 16 7 0 -0.667612 0.599938 -0.012373 17 6 0 -0.615106 0.679879 -2.484214 18 7 0 -0.990591 0.153756 -3.447352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090876 0.000000 3 H 1.090920 1.790215 0.000000 4 H 1.090014 1.786297 1.786255 0.000000 5 C 2.472881 2.693174 3.418844 2.688366 0.000000 6 H 2.685137 3.028031 3.678485 2.438605 1.090140 7 H 3.417924 3.687692 4.244523 3.682468 1.090051 8 H 2.688143 2.446367 3.684825 3.024963 1.090938 9 C 2.472331 3.418727 2.692641 2.686678 2.478109 10 H 2.687449 3.684702 2.445557 3.022791 3.420954 11 H 3.417431 4.244647 3.687009 3.681011 2.702813 12 H 2.683989 3.677203 3.027554 2.436075 2.687464 13 C 2.455685 2.673844 2.672115 3.404111 2.493874 14 H 2.648070 2.397665 2.988669 3.645518 2.706924 15 H 2.644380 2.985615 2.391787 3.641887 3.427104 16 N 1.513845 2.135497 2.135015 2.127544 1.515640 17 C 3.772915 4.036522 4.032906 4.584215 2.950903 18 N 4.870900 5.153364 5.148996 5.605983 3.689970 6 7 8 9 10 6 H 0.000000 7 H 1.788784 0.000000 8 H 1.788040 1.790206 0.000000 9 C 2.687427 2.703305 3.421036 0.000000 10 H 3.678031 3.698642 4.242372 1.090938 0.000000 11 H 3.034625 2.468950 3.698444 1.090044 1.790305 12 H 2.434912 3.035540 3.677818 1.090123 1.788172 13 C 3.429415 2.729394 2.706645 2.493554 2.705655 14 H 3.687107 3.074013 2.459680 3.427225 3.689357 15 H 4.234703 3.723317 3.688547 2.708622 2.460831 16 N 2.125578 2.136347 2.133831 1.515629 2.133684 17 C 3.942868 2.600404 3.288809 2.946957 3.282111 18 N 4.629807 3.023891 4.067818 3.684469 4.058609 11 12 13 14 15 11 H 0.000000 12 H 1.788954 0.000000 13 C 2.729248 3.429001 0.000000 14 H 3.721952 4.234852 1.093604 0.000000 15 H 3.077701 3.687673 1.093643 1.780971 0.000000 16 N 2.136188 2.125304 1.524325 2.130902 2.130453 17 C 2.596119 3.940086 1.459945 2.103191 2.103067 18 N 3.017364 4.625793 2.619724 3.170311 3.170152 16 17 18 16 N 0.000000 17 C 2.473691 0.000000 18 N 3.478861 1.159926 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): 4.4680442 1.7527955 1.7363335 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6915573761 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=85286665. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393747849 A.U. after 11 cycles Convg = 0.5301D-08 -V/T = 2.0099 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 -0.000078062 -0.000110131 -0.000515632 2 1 -0.000328782 -0.000067471 -0.000007411 3 1 0.000034359 -0.000344450 0.000006598 4 1 0.000055002 0.000065317 -0.000260732 5 6 -0.000200881 0.000589482 -0.000069418 6 1 0.000114973 0.000033079 -0.000285018 7 1 0.000079507 0.000220796 0.000131067 8 1 -0.000347612 -0.000024147 -0.000010593 9 6 0.000576993 -0.000003322 -0.000039810 10 1 0.000106005 -0.000333376 -0.000009234 11 1 0.000178689 0.000159334 0.000146293 12 1 0.000009741 0.000114081 -0.000279474 13 6 0.000070256 0.000133169 -0.001177684 14 1 -0.000067480 0.000491721 0.000360000 15 1 0.000484989 0.000103416 0.000349501 16 7 -0.000253550 -0.000378270 0.001466463 17 6 -0.000709312 -0.001039017 -0.000384761 18 7 0.000275165 0.000389788 0.000579846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466463 RMS 0.000401547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001270967 RMS 0.000294089 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= -2.58D-04 DEPred=-2.71D-04 R= 9.52D-01 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0966D-01 Trust test= 9.52D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04516 Eigenvalues --- 0.04771 0.04918 0.05044 0.05045 0.05496 Eigenvalues --- 0.05532 0.05802 0.05816 0.05832 0.05866 Eigenvalues --- 0.05906 0.05915 0.14247 0.14551 0.15711 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16038 0.16708 Eigenvalues --- 0.24050 0.26654 0.28519 0.28519 0.28998 Eigenvalues --- 0.32758 0.36958 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.38237 1.36992 RFO step: Lambda=-3.50430837D-05 EMin= 2.29967588D-03 Quartic linear search produced a step of -0.04156. Iteration 1 RMS(Cart)= 0.00556213 RMS(Int)= 0.00001592 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06146 -0.00033 -0.00007 -0.00061 -0.00067 2.06078 R2 2.06154 -0.00033 -0.00007 -0.00062 -0.00069 2.06085 R3 2.05983 -0.00026 -0.00008 -0.00041 -0.00049 2.05933 R4 2.86075 -0.00096 -0.00020 -0.00282 -0.00302 2.85774 R5 2.06007 -0.00029 -0.00006 -0.00052 -0.00058 2.05949 R6 2.05990 -0.00024 -0.00008 -0.00036 -0.00044 2.05946 R7 2.06157 -0.00035 -0.00007 -0.00064 -0.00072 2.06086 R8 2.86414 -0.00090 -0.00007 -0.00292 -0.00299 2.86116 R9 2.06157 -0.00035 -0.00007 -0.00064 -0.00071 2.06086 R10 2.05988 -0.00026 -0.00007 -0.00040 -0.00048 2.05941 R11 2.06003 -0.00029 -0.00006 -0.00052 -0.00058 2.05945 R12 2.86412 -0.00087 -0.00008 -0.00282 -0.00290 2.86122 R13 2.06661 -0.00005 -0.00022 0.00048 0.00026 2.06687 R14 2.06669 -0.00005 -0.00022 0.00048 0.00026 2.06695 R15 2.88056 0.00028 -0.00035 0.00171 0.00135 2.88191 R16 2.75890 0.00026 0.00081 -0.00137 -0.00056 2.75834 R17 2.19194 -0.00075 -0.00007 -0.00030 -0.00037 2.19157 A1 1.92465 0.00008 0.00028 0.00027 0.00056 1.92521 A2 1.91957 0.00005 0.00037 -0.00079 -0.00041 1.91916 A3 1.90347 -0.00003 -0.00031 0.00063 0.00033 1.90379 A4 1.91945 0.00004 0.00037 -0.00084 -0.00046 1.91898 A5 1.90277 -0.00003 -0.00030 0.00060 0.00030 1.90307 A6 1.89349 -0.00012 -0.00045 0.00014 -0.00031 1.89318 A7 1.92447 0.00001 0.00024 -0.00046 -0.00022 1.92425 A8 1.92211 -0.00005 0.00029 -0.00049 -0.00021 1.92191 A9 1.88857 0.00018 -0.00022 0.00176 0.00155 1.89012 A10 1.92570 0.00003 0.00024 -0.00083 -0.00060 1.92510 A11 1.90332 -0.00020 -0.00031 -0.00070 -0.00101 1.90231 A12 1.89899 0.00003 -0.00027 0.00079 0.00052 1.89951 A13 1.92587 0.00003 0.00024 -0.00085 -0.00061 1.92526 A14 1.92234 -0.00003 0.00029 -0.00044 -0.00015 1.92220 A15 1.89880 0.00001 -0.00028 0.00066 0.00038 1.89918 A16 1.92477 0.00002 0.00024 -0.00038 -0.00014 1.92463 A17 1.90312 -0.00018 -0.00029 -0.00060 -0.00090 1.90223 A18 1.88823 0.00016 -0.00022 0.00168 0.00145 1.88969 A19 1.90288 -0.00030 0.00089 -0.00615 -0.00525 1.89763 A20 1.88210 0.00008 0.00037 -0.00134 -0.00097 1.88113 A21 1.92115 0.00068 -0.00033 0.00504 0.00471 1.92586 A22 1.88146 0.00011 0.00038 -0.00102 -0.00064 1.88082 A23 1.92093 0.00069 -0.00033 0.00540 0.00507 1.92600 A24 1.95400 -0.00127 -0.00092 -0.00236 -0.00327 1.95073 A25 1.90985 0.00007 -0.00006 0.00198 0.00193 1.91178 A26 1.90923 0.00003 -0.00005 0.00180 0.00175 1.91099 A27 1.88243 0.00019 0.00018 0.00190 0.00209 1.88452 A28 1.91417 0.00002 -0.00006 -0.00084 -0.00091 1.91326 A29 1.92408 -0.00017 -0.00001 -0.00252 -0.00254 1.92155 A30 1.92373 -0.00013 -0.00001 -0.00221 -0.00223 1.92150 A31 3.12291 0.00014 0.00003 0.00242 0.00245 3.12536 A32 3.13107 0.00008 0.00001 0.00142 0.00143 3.13250 D1 1.04093 -0.00008 0.00013 0.00060 0.00072 1.04165 D2 3.13832 0.00001 -0.00001 0.00189 0.00187 3.14019 D3 -1.05236 -0.00001 0.00006 0.00137 0.00144 -1.05093 D4 -3.13988 -0.00001 0.00010 0.00168 0.00178 -3.13810 D5 -1.04249 0.00008 -0.00003 0.00296 0.00293 -1.03956 D6 1.05001 0.00005 0.00004 0.00245 0.00249 1.05251 D7 -1.04975 -0.00005 0.00012 0.00110 0.00121 -1.04854 D8 1.04763 0.00004 -0.00002 0.00238 0.00236 1.05000 D9 3.14014 0.00001 0.00005 0.00187 0.00193 -3.14112 D10 1.05084 0.00002 0.00001 0.00745 0.00746 1.05830 D11 -1.04353 -0.00008 0.00014 0.00454 0.00468 -1.03885 D12 3.11839 0.00018 0.00019 0.00947 0.00967 3.12806 D13 -3.13874 0.00002 0.00000 0.00753 0.00753 -3.13121 D14 1.05008 -0.00008 0.00013 0.00461 0.00474 1.05483 D15 -1.07118 0.00018 0.00018 0.00955 0.00973 -1.06145 D16 -1.03744 -0.00005 -0.00006 0.00657 0.00651 -1.03093 D17 -3.13181 -0.00014 0.00007 0.00366 0.00373 -3.12808 D18 1.03011 0.00011 0.00013 0.00859 0.00872 1.03883 D19 1.03777 0.00004 0.00005 -0.00641 -0.00636 1.03140 D20 3.13251 0.00016 -0.00009 -0.00338 -0.00347 3.12904 D21 -1.02920 -0.00012 -0.00014 -0.00851 -0.00865 -1.03785 D22 3.13903 -0.00003 0.00000 -0.00741 -0.00741 3.13162 D23 -1.04941 0.00009 -0.00013 -0.00439 -0.00452 -1.05393 D24 1.07207 -0.00019 -0.00019 -0.00951 -0.00970 1.06237 D25 -1.05049 -0.00002 -0.00001 -0.00724 -0.00725 -1.05774 D26 1.04425 0.00010 -0.00015 -0.00421 -0.00436 1.03990 D27 -3.11746 -0.00019 -0.00020 -0.00933 -0.00953 -3.12699 D28 1.02933 -0.00012 0.00059 -0.00765 -0.00706 1.02227 D29 -1.05496 -0.00022 0.00056 -0.00975 -0.00919 -1.06415 D30 3.11266 -0.00005 0.00064 -0.00560 -0.00496 3.10770 D31 -1.02284 0.00013 -0.00087 0.00084 -0.00003 -1.02288 D32 -3.10713 0.00004 -0.00091 -0.00126 -0.00217 -3.10929 D33 1.06049 0.00021 -0.00082 0.00289 0.00206 1.06255 D34 -3.13800 -0.00002 -0.00014 -0.00374 -0.00388 3.14130 D35 1.06090 -0.00011 -0.00018 -0.00584 -0.00602 1.05488 D36 -1.05468 0.00006 -0.00010 -0.00169 -0.00179 -1.05646 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.022928 0.001800 NO RMS Displacement 0.005563 0.001200 NO Predicted change in Energy=-1.802757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144881 1.340432 1.201095 2 1 0 0.945419 1.333315 1.180371 3 1 0 -0.517126 2.365285 1.180471 4 1 0 -0.503254 0.832622 2.096227 5 6 0 -0.160774 -0.825282 0.009422 6 1 0 -0.528801 -1.306301 0.915464 7 1 0 -0.533393 -1.346287 -0.872289 8 1 0 0.929703 -0.811868 0.008314 9 6 0 -2.181109 0.603961 0.009982 10 1 0 -2.531168 1.636811 0.008281 11 1 0 -2.548564 0.078581 -0.871265 12 1 0 -2.511370 0.097430 0.916652 13 6 0 -0.158835 1.320535 -1.255628 14 1 0 0.934118 1.327145 -1.214698 15 1 0 -0.518013 2.352855 -1.214781 16 7 0 -0.667155 0.601447 -0.010527 17 6 0 -0.616854 0.671764 -2.480327 18 7 0 -0.991055 0.141623 -3.441520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090520 0.000000 3 H 1.090557 1.789971 0.000000 4 H 1.089753 1.785536 1.785457 0.000000 5 C 2.471974 2.693385 3.417317 2.687134 0.000000 6 H 2.689642 3.034975 3.681156 2.443327 1.089833 7 H 3.415892 3.685181 4.241444 3.682476 1.089819 8 H 2.685117 2.444540 3.682603 3.019452 1.090559 9 C 2.471307 3.417154 2.690937 2.686987 2.474771 10 H 2.684215 3.681380 2.441530 3.019714 3.417700 11 H 3.415353 4.241637 3.683120 3.682102 2.700763 12 H 2.688164 3.680536 3.031464 2.442219 2.683238 13 C 2.456843 2.674627 2.674780 3.404646 2.490961 14 H 2.645841 2.395104 2.986751 3.643188 2.707435 15 H 2.645881 2.986276 2.395285 3.643364 3.424448 16 N 1.512249 2.134072 2.133567 2.125727 1.514060 17 C 3.771305 4.034731 4.034774 4.580789 2.940749 18 N 4.868986 5.150916 5.150930 5.601970 3.678760 6 7 8 9 10 6 H 0.000000 7 H 1.788206 0.000000 8 H 1.787350 1.789333 0.000000 9 C 2.683118 2.701265 3.417853 0.000000 10 H 3.673468 3.696671 4.239534 1.090561 0.000000 11 H 3.031459 2.468027 3.696606 1.089791 1.789409 12 H 2.429206 3.032658 3.673266 1.089815 1.787519 13 C 3.427942 2.720143 2.707324 2.490951 2.706558 14 H 3.689548 3.068888 2.463971 3.424540 3.687788 15 H 4.234086 3.714994 3.688809 2.706393 2.461989 16 N 2.125113 2.134055 2.132550 1.514094 2.132340 17 C 3.930890 2.581721 3.284255 2.941620 3.284674 18 N 4.614485 3.004044 4.061995 3.680061 4.063085 11 12 13 14 15 11 H 0.000000 12 H 1.788403 0.000000 13 C 2.720475 3.427711 0.000000 14 H 3.715634 4.233939 1.093740 0.000000 15 H 3.068136 3.688282 1.093783 1.777854 0.000000 16 N 2.134000 2.124811 1.525042 2.130902 2.130704 17 C 2.583108 3.931732 1.459648 2.106384 2.106523 18 N 3.005997 4.615948 2.619265 3.173404 3.173591 16 17 18 16 N 0.000000 17 C 2.471313 0.000000 18 N 3.476789 1.159727 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): 4.4776305 1.7562471 1.7395693 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9137120138 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=85286519. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393765162 A.U. after 9 cycles Convg = 0.9282D-08 -V/T = 2.0099 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 -0.000055154 -0.000067828 -0.000186726 2 1 -0.000085180 -0.000031075 -0.000006023 3 1 0.000006349 -0.000084677 -0.000012432 4 1 -0.000002254 -0.000001988 -0.000059886 5 6 0.000038241 0.000032346 0.000019574 6 1 0.000046105 0.000010558 -0.000059344 7 1 0.000025272 0.000000943 0.000115654 8 1 -0.000071542 -0.000017997 -0.000013349 9 6 0.000028093 0.000056570 0.000000048 10 1 0.000011394 -0.000080468 -0.000004728 11 1 -0.000002385 0.000009922 0.000101497 12 1 -0.000001429 0.000039068 -0.000060066 13 6 0.000333751 0.000467257 -0.000134588 14 1 -0.000113693 0.000039402 -0.000037291 15 1 0.000070991 -0.000094708 -0.000029820 16 7 -0.000150686 -0.000244393 0.000580162 17 6 -0.000143535 -0.000135058 -0.000468069 18 7 0.000065660 0.000102128 0.000255386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580162 RMS 0.000152248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000587269 RMS 0.000093246 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= -1.73D-05 DEPred=-1.80D-05 R= 9.60D-01 SS= 1.41D+00 RLast= 3.68D-02 DXNew= 8.4853D-01 1.1035D-01 Trust test= 9.60D-01 RLast= 3.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00257 0.04680 Eigenvalues --- 0.04796 0.04908 0.05044 0.05172 0.05298 Eigenvalues --- 0.05548 0.05813 0.05820 0.05861 0.05868 Eigenvalues --- 0.05897 0.05911 0.14266 0.14531 0.15676 Eigenvalues --- 0.15977 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16594 Eigenvalues --- 0.23667 0.25471 0.28211 0.28519 0.28729 Eigenvalues --- 0.33420 0.37094 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37284 0.37629 1.36331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.45846721D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96038 0.03962 Iteration 1 RMS(Cart)= 0.00342687 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06078 -0.00009 0.00003 -0.00032 -0.00029 2.06049 R2 2.06085 -0.00008 0.00003 -0.00031 -0.00028 2.06057 R3 2.05933 -0.00005 0.00002 -0.00020 -0.00018 2.05916 R4 2.85774 -0.00035 0.00012 -0.00165 -0.00153 2.85621 R5 2.05949 -0.00007 0.00002 -0.00026 -0.00023 2.05925 R6 2.05946 -0.00010 0.00002 -0.00033 -0.00031 2.05915 R7 2.06086 -0.00007 0.00003 -0.00029 -0.00027 2.06059 R8 2.86116 -0.00001 0.00012 -0.00052 -0.00040 2.86076 R9 2.06086 -0.00008 0.00003 -0.00031 -0.00028 2.06058 R10 2.05941 -0.00009 0.00002 -0.00029 -0.00027 2.05914 R11 2.05945 -0.00007 0.00002 -0.00026 -0.00024 2.05921 R12 2.86122 -0.00003 0.00011 -0.00058 -0.00046 2.86076 R13 2.06687 -0.00011 -0.00001 -0.00024 -0.00025 2.06662 R14 2.06695 -0.00012 -0.00001 -0.00025 -0.00026 2.06669 R15 2.88191 0.00059 -0.00005 0.00218 0.00212 2.88403 R16 2.75834 0.00022 0.00002 0.00060 0.00062 2.75896 R17 2.19157 -0.00028 0.00001 -0.00025 -0.00024 2.19133 A1 1.92521 0.00003 -0.00002 0.00042 0.00039 1.92560 A2 1.91916 0.00002 0.00002 0.00001 0.00003 1.91919 A3 1.90379 -0.00002 -0.00001 -0.00002 -0.00003 1.90376 A4 1.91898 0.00003 0.00002 0.00003 0.00004 1.91903 A5 1.90307 -0.00002 -0.00001 -0.00005 -0.00006 1.90300 A6 1.89318 -0.00005 0.00001 -0.00040 -0.00039 1.89279 A7 1.92425 -0.00004 0.00001 -0.00035 -0.00034 1.92391 A8 1.92191 -0.00002 0.00001 -0.00022 -0.00021 1.92170 A9 1.89012 0.00002 -0.00006 0.00030 0.00024 1.89036 A10 1.92510 -0.00002 0.00002 -0.00014 -0.00011 1.92499 A11 1.90231 0.00006 0.00004 0.00023 0.00027 1.90258 A12 1.89951 0.00001 -0.00002 0.00020 0.00018 1.89968 A13 1.92526 -0.00001 0.00002 -0.00009 -0.00006 1.92520 A14 1.92220 -0.00002 0.00001 -0.00016 -0.00016 1.92204 A15 1.89918 0.00001 -0.00002 0.00016 0.00015 1.89932 A16 1.92463 -0.00004 0.00001 -0.00033 -0.00032 1.92430 A17 1.90223 0.00004 0.00004 0.00012 0.00016 1.90238 A18 1.88969 0.00002 -0.00006 0.00032 0.00026 1.88995 A19 1.89763 -0.00005 0.00021 -0.00123 -0.00102 1.89660 A20 1.88113 0.00006 0.00004 0.00027 0.00031 1.88143 A21 1.92586 -0.00002 -0.00019 0.00082 0.00064 1.92649 A22 1.88082 0.00004 0.00003 0.00004 0.00006 1.88088 A23 1.92600 -0.00004 -0.00020 0.00044 0.00024 1.92624 A24 1.95073 0.00002 0.00013 -0.00039 -0.00026 1.95047 A25 1.91178 -0.00004 -0.00008 -0.00022 -0.00029 1.91149 A26 1.91099 -0.00001 -0.00007 -0.00022 -0.00029 1.91070 A27 1.88452 -0.00001 -0.00008 -0.00005 -0.00013 1.88439 A28 1.91326 0.00002 0.00004 0.00027 0.00031 1.91357 A29 1.92155 0.00005 0.00010 0.00032 0.00042 1.92197 A30 1.92150 -0.00001 0.00009 -0.00012 -0.00004 1.92147 A31 3.12536 -0.00008 -0.00010 -0.00120 -0.00130 3.12406 A32 3.13250 -0.00005 -0.00006 -0.00067 -0.00073 3.13177 D1 1.04165 0.00000 -0.00003 -0.00138 -0.00140 1.04025 D2 3.14019 -0.00001 -0.00007 -0.00131 -0.00138 3.13881 D3 -1.05093 -0.00003 -0.00006 -0.00161 -0.00167 -1.05260 D4 -3.13810 0.00001 -0.00007 -0.00091 -0.00098 -3.13908 D5 -1.03956 0.00001 -0.00012 -0.00084 -0.00096 -1.04052 D6 1.05251 -0.00001 -0.00010 -0.00115 -0.00124 1.05126 D7 -1.04854 0.00001 -0.00005 -0.00114 -0.00119 -1.04973 D8 1.05000 0.00000 -0.00009 -0.00107 -0.00117 1.04883 D9 -3.14112 -0.00002 -0.00008 -0.00138 -0.00145 3.14061 D10 1.05830 -0.00002 -0.00030 -0.00452 -0.00482 1.05348 D11 -1.03885 0.00001 -0.00019 -0.00429 -0.00447 -1.04332 D12 3.12806 -0.00003 -0.00038 -0.00452 -0.00490 3.12316 D13 -3.13121 -0.00002 -0.00030 -0.00464 -0.00493 -3.13614 D14 1.05483 0.00000 -0.00019 -0.00440 -0.00459 1.05023 D15 -1.06145 -0.00004 -0.00039 -0.00463 -0.00502 -1.06647 D16 -1.03093 -0.00001 -0.00026 -0.00455 -0.00480 -1.03573 D17 -3.12808 0.00001 -0.00015 -0.00431 -0.00446 -3.13254 D18 1.03883 -0.00002 -0.00035 -0.00454 -0.00489 1.03394 D19 1.03140 0.00001 0.00025 0.00405 0.00431 1.03571 D20 3.12904 -0.00003 0.00014 0.00382 0.00396 3.13300 D21 -1.03785 0.00004 0.00034 0.00432 0.00466 -1.03318 D22 3.13162 0.00002 0.00029 0.00412 0.00441 3.13603 D23 -1.05393 -0.00002 0.00018 0.00388 0.00406 -1.04987 D24 1.06237 0.00005 0.00038 0.00438 0.00477 1.06714 D25 -1.05774 0.00001 0.00029 0.00398 0.00426 -1.05348 D26 1.03990 -0.00003 0.00017 0.00374 0.00392 1.04381 D27 -3.12699 0.00004 0.00038 0.00424 0.00462 -3.12237 D28 1.02227 0.00000 0.00028 0.00341 0.00369 1.02596 D29 -1.06415 0.00003 0.00036 0.00351 0.00388 -1.06027 D30 3.10770 -0.00003 0.00020 0.00304 0.00324 3.11094 D31 -1.02288 0.00001 0.00000 0.00470 0.00470 -1.01818 D32 -3.10929 0.00004 0.00009 0.00480 0.00489 -3.10441 D33 1.06255 -0.00002 -0.00008 0.00433 0.00425 1.06680 D34 3.14130 0.00002 0.00015 0.00437 0.00452 -3.13737 D35 1.05488 0.00005 0.00024 0.00447 0.00471 1.05959 D36 -1.05646 0.00000 0.00007 0.00400 0.00407 -1.05239 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.011260 0.001800 NO RMS Displacement 0.003427 0.001200 NO Predicted change in Energy=-2.162520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146337 1.339831 1.201039 2 1 0 0.943836 1.331880 1.182183 3 1 0 -0.518121 2.364671 1.179332 4 1 0 -0.506625 0.832453 2.095533 5 6 0 -0.159722 -0.825346 0.010619 6 1 0 -0.524269 -1.304925 0.918680 7 1 0 -0.534998 -1.348455 -0.868512 8 1 0 0.930599 -0.811616 0.005784 9 6 0 -2.180503 0.603088 0.008876 10 1 0 -2.530947 1.635633 0.002322 11 1 0 -2.547214 0.073716 -0.870112 12 1 0 -2.511590 0.100548 0.917310 13 6 0 -0.157275 1.320935 -1.255846 14 1 0 0.935600 1.325021 -1.216020 15 1 0 -0.512983 2.354227 -1.212920 16 7 0 -0.666778 0.600905 -0.010397 17 6 0 -0.618975 0.675135 -2.481127 18 7 0 -0.996809 0.146366 -3.441503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090365 0.000000 3 H 1.090409 1.789968 0.000000 4 H 1.089660 1.785350 1.785287 0.000000 5 C 2.470885 2.691473 3.416219 2.686169 0.000000 6 H 2.686502 3.029441 3.678847 2.440016 1.089709 7 H 3.414817 3.684629 4.240430 3.680044 1.089654 8 H 2.686475 2.445131 3.683042 3.022520 1.090418 9 C 2.470197 3.416033 2.690103 2.684886 2.474668 10 H 2.685291 3.682181 2.443014 3.020681 3.417483 11 H 3.414224 4.240557 3.683194 3.678959 2.698911 12 H 2.685283 3.677812 3.028007 2.437986 2.685265 13 C 2.456982 2.675173 2.673890 3.404762 2.492080 14 H 2.648204 2.398226 2.988627 3.645411 2.707112 15 H 2.643980 2.983962 2.392281 3.641662 3.425132 16 N 1.511439 2.133225 2.132704 2.124666 1.513849 17 C 3.771413 4.036524 4.032823 4.580741 2.944682 18 N 4.868353 5.152670 5.148022 5.600872 3.682673 6 7 8 9 10 6 H 0.000000 7 H 1.787754 0.000000 8 H 1.787002 1.789012 0.000000 9 C 2.685399 2.699262 3.417653 0.000000 10 H 3.676051 3.694176 4.239261 1.090414 0.000000 11 H 3.031953 2.464059 3.694075 1.089648 1.789131 12 H 2.434091 3.032438 3.675811 1.089687 1.787195 13 C 3.429051 2.723664 2.706095 2.491642 2.704874 14 H 3.688466 3.070976 2.461309 3.425150 3.687517 15 H 4.234766 3.718730 3.686696 2.709224 2.462797 16 N 2.125013 2.133946 2.132390 1.513849 2.132124 17 C 3.935517 2.588918 3.285777 2.940012 3.278065 18 N 4.619603 3.011319 4.064039 3.676254 4.053569 11 12 13 14 15 11 H 0.000000 12 H 1.787979 0.000000 13 C 2.723262 3.428521 0.000000 14 H 3.716909 4.234802 1.093608 0.000000 15 H 3.075117 3.689361 1.093647 1.776983 0.000000 16 N 2.133795 2.124695 1.526165 2.132014 2.131632 17 C 2.583636 3.932113 1.459979 2.107024 2.106878 18 N 3.003512 4.614749 2.619451 3.174304 3.174164 16 17 18 16 N 0.000000 17 C 2.472307 0.000000 18 N 3.476782 1.159602 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): 4.4772272 1.7562166 1.7394352 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9097608775 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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=85286519. SCF Done: E(RB3LYP) = -306.393766570 A.U. after 8 cycles Convg = 0.3618D-08 -V/T = 2.0099 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 0.000016694 0.000011662 -0.000029935 2 1 0.000024958 0.000021402 0.000022864 3 1 0.000008670 0.000021208 0.000033236 4 1 0.000017003 0.000010063 0.000033948 5 6 0.000026621 0.000009522 -0.000090109 6 1 -0.000027214 -0.000002790 0.000018509 7 1 0.000008697 -0.000018771 -0.000021425 8 1 0.000021511 0.000000661 0.000005990 9 6 -0.000034703 0.000008792 -0.000055376 10 1 -0.000011634 0.000018632 0.000008569 11 1 -0.000028471 0.000009435 0.000006046 12 1 0.000012519 -0.000025889 0.000025994 13 6 0.000102685 0.000152735 -0.000072911 14 1 -0.000037615 -0.000079520 -0.000005709 15 1 -0.000074656 -0.000062326 -0.000006199 16 7 -0.000065580 -0.000074019 0.000062880 17 6 0.000054578 0.000011016 0.000082313 18 7 -0.000014063 -0.000011813 -0.000018686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152735 RMS 0.000044217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102985 RMS 0.000028832 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= -1.41D-06 DEPred=-2.16D-06 R= 6.51D-01 SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4853D-01 7.1326D-02 Trust test= 6.51D-01 RLast= 2.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00335 0.04551 Eigenvalues --- 0.04812 0.04911 0.05044 0.05226 0.05512 Eigenvalues --- 0.05744 0.05817 0.05841 0.05871 0.05890 Eigenvalues --- 0.05904 0.05952 0.14306 0.14448 0.15131 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.16319 0.16667 Eigenvalues --- 0.21918 0.25515 0.28331 0.28567 0.29476 Eigenvalues --- 0.33602 0.36715 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37258 0.37946 1.36082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.88893976D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74244 0.26020 -0.00265 Iteration 1 RMS(Cart)= 0.00220269 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06049 0.00002 0.00007 -0.00006 0.00002 2.06051 R2 2.06057 0.00002 0.00007 -0.00006 0.00001 2.06058 R3 2.05916 0.00002 0.00004 -0.00003 0.00002 2.05918 R4 2.85621 0.00010 0.00039 -0.00027 0.00012 2.85632 R5 2.05925 0.00003 0.00006 -0.00003 0.00003 2.05928 R6 2.05915 0.00002 0.00008 -0.00007 0.00001 2.05916 R7 2.06059 0.00002 0.00007 -0.00005 0.00002 2.06061 R8 2.86076 0.00002 0.00009 -0.00005 0.00004 2.86080 R9 2.06058 0.00002 0.00007 -0.00005 0.00002 2.06060 R10 2.05914 0.00000 0.00007 -0.00009 -0.00003 2.05911 R11 2.05921 0.00003 0.00006 -0.00003 0.00003 2.05924 R12 2.86076 0.00006 0.00011 0.00004 0.00015 2.86091 R13 2.06662 -0.00004 0.00006 -0.00017 -0.00011 2.06651 R14 2.06669 -0.00004 0.00007 -0.00018 -0.00011 2.06658 R15 2.88403 0.00003 -0.00054 0.00086 0.00032 2.88436 R16 2.75896 -0.00006 -0.00016 0.00010 -0.00007 2.75889 R17 2.19133 0.00003 0.00006 -0.00007 -0.00001 2.19132 A1 1.92560 -0.00004 -0.00010 -0.00003 -0.00013 1.92547 A2 1.91919 -0.00003 -0.00001 -0.00013 -0.00014 1.91905 A3 1.90376 0.00003 0.00001 0.00012 0.00013 1.90389 A4 1.91903 -0.00004 -0.00001 -0.00012 -0.00013 1.91889 A5 1.90300 0.00004 0.00002 0.00014 0.00016 1.90316 A6 1.89279 0.00004 0.00010 0.00003 0.00013 1.89292 A7 1.92391 0.00000 0.00009 -0.00014 -0.00005 1.92386 A8 1.92170 0.00001 0.00005 -0.00005 0.00001 1.92170 A9 1.89036 -0.00003 -0.00006 -0.00010 -0.00016 1.89020 A10 1.92499 -0.00001 0.00003 -0.00003 0.00000 1.92499 A11 1.90258 0.00003 -0.00007 0.00025 0.00018 1.90276 A12 1.89968 0.00000 -0.00004 0.00008 0.00003 1.89971 A13 1.92520 -0.00002 0.00001 -0.00004 -0.00002 1.92517 A14 1.92204 0.00001 0.00004 -0.00007 -0.00002 1.92202 A15 1.89932 0.00000 -0.00004 0.00006 0.00003 1.89935 A16 1.92430 0.00000 0.00008 -0.00014 -0.00006 1.92424 A17 1.90238 0.00005 -0.00004 0.00033 0.00028 1.90267 A18 1.88995 -0.00004 -0.00006 -0.00014 -0.00020 1.88975 A19 1.89660 0.00008 0.00025 0.00040 0.00065 1.89726 A20 1.88143 -0.00004 -0.00008 -0.00006 -0.00014 1.88130 A21 1.92649 0.00000 -0.00015 -0.00013 -0.00028 1.92621 A22 1.88088 -0.00003 -0.00002 0.00003 0.00001 1.88090 A23 1.92624 0.00003 -0.00005 0.00007 0.00002 1.92626 A24 1.95047 -0.00004 0.00006 -0.00029 -0.00024 1.95023 A25 1.91149 0.00002 0.00008 0.00000 0.00008 1.91157 A26 1.91070 -0.00001 0.00008 -0.00002 0.00006 1.91076 A27 1.88439 -0.00001 0.00004 -0.00020 -0.00016 1.88423 A28 1.91357 0.00001 -0.00008 0.00027 0.00018 1.91375 A29 1.92197 -0.00004 -0.00012 -0.00017 -0.00028 1.92169 A30 1.92147 0.00002 0.00000 0.00010 0.00011 1.92157 A31 3.12406 -0.00001 0.00034 -0.00069 -0.00035 3.12372 A32 3.13177 -0.00001 0.00019 -0.00039 -0.00020 3.13157 D1 1.04025 -0.00002 0.00036 0.00014 0.00050 1.04075 D2 3.13881 0.00001 0.00036 0.00045 0.00081 3.13962 D3 -1.05260 0.00002 0.00043 0.00045 0.00089 -1.05171 D4 -3.13908 -0.00002 0.00026 0.00026 0.00051 -3.13856 D5 -1.04052 0.00000 0.00025 0.00057 0.00083 -1.03969 D6 1.05126 0.00002 0.00033 0.00057 0.00090 1.05216 D7 -1.04973 -0.00002 0.00031 0.00021 0.00052 -1.04921 D8 1.04883 0.00001 0.00031 0.00053 0.00083 1.04966 D9 3.14061 0.00002 0.00038 0.00053 0.00091 3.14152 D10 1.05348 0.00002 0.00126 0.00059 0.00185 1.05533 D11 -1.04332 0.00001 0.00116 0.00044 0.00161 -1.04172 D12 3.12316 0.00000 0.00129 0.00025 0.00154 3.12470 D13 -3.13614 0.00001 0.00129 0.00051 0.00180 -3.13435 D14 1.05023 0.00000 0.00120 0.00036 0.00156 1.05179 D15 -1.06647 0.00000 0.00132 0.00017 0.00149 -1.06498 D16 -1.03573 0.00002 0.00125 0.00066 0.00192 -1.03382 D17 -3.13254 0.00001 0.00116 0.00052 0.00168 -3.13086 D18 1.03394 0.00000 0.00128 0.00032 0.00161 1.03555 D19 1.03571 -0.00002 -0.00113 0.00020 -0.00093 1.03478 D20 3.13300 0.00001 -0.00103 0.00035 -0.00068 3.13232 D21 -1.03318 -0.00002 -0.00122 0.00039 -0.00084 -1.03402 D22 3.13603 -0.00001 -0.00116 0.00038 -0.00077 3.13526 D23 -1.04987 0.00002 -0.00106 0.00054 -0.00052 -1.05038 D24 1.06714 -0.00001 -0.00125 0.00057 -0.00068 1.06646 D25 -1.05348 -0.00001 -0.00112 0.00032 -0.00080 -1.05427 D26 1.04381 0.00002 -0.00102 0.00048 -0.00055 1.04327 D27 -3.12237 -0.00001 -0.00122 0.00051 -0.00071 -3.12308 D28 1.02596 0.00003 -0.00097 -0.00231 -0.00328 1.02268 D29 -1.06027 0.00002 -0.00102 -0.00210 -0.00312 -1.06339 D30 3.11094 0.00002 -0.00085 -0.00239 -0.00324 3.10770 D31 -1.01818 -0.00004 -0.00121 -0.00277 -0.00398 -1.02216 D32 -3.10441 -0.00004 -0.00126 -0.00256 -0.00382 -3.10823 D33 1.06680 -0.00004 -0.00109 -0.00285 -0.00394 1.06286 D34 -3.13737 -0.00003 -0.00117 -0.00269 -0.00387 -3.14124 D35 1.05959 -0.00003 -0.00123 -0.00248 -0.00371 1.05588 D36 -1.05239 -0.00003 -0.00105 -0.00277 -0.00383 -1.05622 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008862 0.001800 NO RMS Displacement 0.002203 0.001200 NO Predicted change in Energy=-4.634267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145636 1.339531 1.200989 2 1 0 0.944531 1.331907 1.181083 3 1 0 -0.517603 2.364333 1.180435 4 1 0 -0.504776 0.831624 2.095655 5 6 0 -0.160455 -0.825224 0.009523 6 1 0 -0.525995 -1.305593 0.916788 7 1 0 -0.534997 -1.347466 -0.870441 8 1 0 0.929882 -0.811733 0.005752 9 6 0 -2.181012 0.603949 0.009830 10 1 0 -2.531068 1.636644 0.004768 11 1 0 -2.548766 0.075733 -0.869401 12 1 0 -2.511543 0.100498 0.917983 13 6 0 -0.157987 1.321544 -1.255946 14 1 0 0.934773 1.327975 -1.214897 15 1 0 -0.516578 2.353835 -1.214463 16 7 0 -0.667222 0.601170 -0.010377 17 6 0 -0.616541 0.673215 -2.481031 18 7 0 -0.992119 0.142126 -3.441005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090375 0.000000 3 H 1.090413 1.789899 0.000000 4 H 1.089669 1.785278 1.785214 0.000000 5 C 2.471027 2.691981 3.416411 2.686196 0.000000 6 H 2.687401 3.031288 3.679393 2.440875 1.089726 7 H 3.415022 3.684671 4.240737 3.680635 1.089659 8 H 2.685753 2.444752 3.682729 3.021020 1.090426 9 C 2.470364 3.416252 2.690018 2.685567 2.474912 10 H 2.685053 3.681898 2.442492 3.020882 3.417693 11 H 3.414489 4.240941 3.683088 3.679786 2.699678 12 H 2.685668 3.678320 3.028139 2.438969 2.685121 13 C 2.457031 2.674839 2.674450 3.404925 2.491993 14 H 2.646492 2.396003 2.986812 3.643956 2.708319 15 H 2.645905 2.986271 2.394921 3.643370 3.425110 16 N 1.511501 2.133378 2.132877 2.124822 1.513872 17 C 3.771339 4.035084 4.034353 4.580790 2.942140 18 N 4.868101 5.150717 5.149861 5.600670 3.678800 6 7 8 9 10 6 H 0.000000 7 H 1.787742 0.000000 8 H 1.787026 1.789021 0.000000 9 C 2.684772 2.700419 3.417870 0.000000 10 H 3.675439 3.695295 4.239426 1.090424 0.000000 11 H 3.031523 2.465920 3.695197 1.089634 1.789114 12 H 2.433000 3.033445 3.675287 1.089704 1.787201 13 C 3.429001 2.722933 2.706697 2.491940 2.705587 14 H 3.689661 3.071947 2.463404 3.425243 3.687128 15 H 4.234823 3.717300 3.688088 2.707644 2.461515 16 N 2.124929 2.134098 2.132439 1.513928 2.132219 17 C 3.933071 2.585304 3.283380 2.942236 3.282195 18 N 4.615573 3.005934 4.060057 3.678995 4.058977 11 12 13 14 15 11 H 0.000000 12 H 1.787943 0.000000 13 C 2.723469 3.428723 0.000000 14 H 3.717865 4.234733 1.093550 0.000000 15 H 3.072231 3.688460 1.093588 1.777304 0.000000 16 N 2.134060 2.124628 1.526336 2.132018 2.131748 17 C 2.586083 3.933488 1.459944 2.106747 2.106816 18 N 3.006775 4.616400 2.619405 3.174068 3.174159 16 17 18 16 N 0.000000 17 C 2.472223 0.000000 18 N 3.476418 1.159596 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): 4.4765968 1.7563741 1.7396177 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9069860099 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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=85286519. SCF Done: E(RB3LYP) = -306.393766924 A.U. after 8 cycles Convg = 0.3781D-08 -V/T = 2.0099 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 -0.000001185 0.000002723 -0.000004868 2 1 0.000015048 0.000004203 0.000007442 3 1 0.000000552 0.000018443 0.000006320 4 1 0.000001392 -0.000000174 0.000021513 5 6 0.000001237 -0.000007660 -0.000009871 6 1 -0.000005699 -0.000004794 0.000016176 7 1 -0.000003412 -0.000002644 -0.000007695 8 1 0.000016511 0.000006803 -0.000002203 9 6 0.000009434 0.000006646 -0.000026045 10 1 0.000000701 0.000012451 0.000007222 11 1 0.000002101 -0.000010292 -0.000019236 12 1 0.000001282 -0.000017291 0.000015697 13 6 0.000035709 0.000051702 -0.000044190 14 1 -0.000006902 -0.000036766 0.000006818 15 1 -0.000034499 -0.000015939 0.000011140 16 7 -0.000007429 -0.000028353 -0.000008092 17 6 -0.000011275 0.000032327 0.000069621 18 7 -0.000013565 -0.000011385 -0.000039749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069621 RMS 0.000020117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043113 RMS 0.000013954 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.53D-07 DEPred=-4.63D-07 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00254 0.00479 0.04424 Eigenvalues --- 0.04798 0.05018 0.05044 0.05272 0.05421 Eigenvalues --- 0.05759 0.05794 0.05825 0.05838 0.05870 Eigenvalues --- 0.05904 0.05928 0.13492 0.14566 0.14866 Eigenvalues --- 0.15930 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16090 0.16184 0.16886 Eigenvalues --- 0.21751 0.25352 0.28371 0.28674 0.29723 Eigenvalues --- 0.33252 0.36532 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37251 Eigenvalues --- 0.37275 0.37991 1.36656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.36169541D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68771 0.21849 0.08796 0.00584 Iteration 1 RMS(Cart)= 0.00096015 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06051 0.00001 0.00003 0.00000 0.00003 2.06054 R2 2.06058 0.00002 0.00003 0.00001 0.00003 2.06062 R3 2.05918 0.00002 0.00001 0.00002 0.00003 2.05921 R4 2.85632 0.00004 0.00012 0.00000 0.00012 2.85644 R5 2.05928 0.00002 0.00002 0.00003 0.00004 2.05933 R6 2.05916 0.00001 0.00003 -0.00002 0.00001 2.05917 R7 2.06061 0.00002 0.00002 0.00000 0.00003 2.06064 R8 2.86080 0.00001 0.00004 -0.00001 0.00003 2.86083 R9 2.06060 0.00001 0.00002 0.00000 0.00003 2.06063 R10 2.05911 0.00002 0.00004 -0.00001 0.00003 2.05914 R11 2.05924 0.00002 0.00002 0.00002 0.00004 2.05928 R12 2.86091 -0.00001 0.00001 -0.00001 0.00000 2.86091 R13 2.06651 -0.00001 0.00006 -0.00010 -0.00004 2.06647 R14 2.06658 -0.00001 0.00006 -0.00010 -0.00004 2.06654 R15 2.88436 0.00000 -0.00031 0.00039 0.00008 2.88443 R16 2.75889 -0.00003 -0.00003 -0.00003 -0.00007 2.75883 R17 2.19132 0.00004 0.00003 -0.00001 0.00002 2.19134 A1 1.92547 -0.00001 0.00000 -0.00009 -0.00009 1.92539 A2 1.91905 -0.00001 0.00004 -0.00012 -0.00007 1.91897 A3 1.90389 0.00001 -0.00004 0.00010 0.00006 1.90395 A4 1.91889 -0.00001 0.00004 -0.00011 -0.00007 1.91883 A5 1.90316 0.00001 -0.00005 0.00011 0.00006 1.90322 A6 1.89292 0.00002 0.00000 0.00011 0.00011 1.89303 A7 1.92386 0.00000 0.00005 -0.00005 0.00000 1.92386 A8 1.92170 0.00001 0.00002 -0.00001 0.00001 1.92171 A9 1.89020 -0.00001 0.00002 -0.00009 -0.00008 1.89012 A10 1.92499 0.00000 0.00002 0.00001 0.00003 1.92502 A11 1.90276 0.00000 -0.00007 0.00013 0.00006 1.90282 A12 1.89971 -0.00001 -0.00003 0.00001 -0.00002 1.89969 A13 1.92517 0.00001 0.00002 0.00002 0.00003 1.92521 A14 1.92202 0.00001 0.00002 0.00001 0.00003 1.92204 A15 1.89935 -0.00001 -0.00002 0.00001 -0.00001 1.89934 A16 1.92424 0.00001 0.00005 -0.00004 0.00001 1.92425 A17 1.90267 -0.00001 -0.00010 0.00011 0.00001 1.90268 A18 1.88975 -0.00001 0.00003 -0.00010 -0.00007 1.88968 A19 1.89726 0.00004 -0.00008 0.00051 0.00044 1.89769 A20 1.88130 -0.00002 0.00002 -0.00010 -0.00008 1.88122 A21 1.92621 0.00002 0.00000 0.00004 0.00004 1.92625 A22 1.88090 -0.00003 -0.00001 -0.00014 -0.00015 1.88075 A23 1.92626 0.00001 -0.00006 -0.00004 -0.00009 1.92617 A24 1.95023 -0.00002 0.00012 -0.00026 -0.00015 1.95009 A25 1.91157 -0.00001 -0.00001 0.00008 0.00007 1.91164 A26 1.91076 0.00002 0.00000 0.00009 0.00009 1.91085 A27 1.88423 0.00000 0.00005 -0.00011 -0.00006 1.88417 A28 1.91375 0.00000 -0.00008 0.00012 0.00004 1.91379 A29 1.92169 0.00002 0.00006 -0.00004 0.00002 1.92171 A30 1.92157 -0.00002 -0.00002 -0.00013 -0.00015 1.92142 A31 3.12372 0.00001 0.00022 -0.00012 0.00010 3.12381 A32 3.13157 0.00001 0.00012 -0.00008 0.00004 3.13161 D1 1.04075 0.00000 -0.00003 -0.00025 -0.00028 1.04047 D2 3.13962 0.00001 -0.00014 0.00000 -0.00014 3.13949 D3 -1.05171 -0.00001 -0.00013 -0.00018 -0.00031 -1.05202 D4 -3.13856 0.00000 -0.00008 -0.00023 -0.00031 -3.13888 D5 -1.03969 0.00000 -0.00019 0.00002 -0.00017 -1.03986 D6 1.05216 -0.00001 -0.00018 -0.00016 -0.00034 1.05183 D7 -1.04921 0.00000 -0.00006 -0.00024 -0.00030 -1.04951 D8 1.04966 0.00001 -0.00016 0.00001 -0.00015 1.04951 D9 3.14152 -0.00001 -0.00016 -0.00016 -0.00032 3.14120 D10 1.05533 0.00000 -0.00017 0.00047 0.00031 1.05564 D11 -1.04172 -0.00001 -0.00011 0.00024 0.00013 -1.04158 D12 3.12470 0.00000 -0.00008 0.00036 0.00028 3.12498 D13 -3.13435 0.00000 -0.00014 0.00044 0.00029 -3.13405 D14 1.05179 -0.00001 -0.00008 0.00021 0.00012 1.05192 D15 -1.06498 0.00001 -0.00005 0.00032 0.00027 -1.06471 D16 -1.03382 0.00001 -0.00019 0.00053 0.00035 -1.03347 D17 -3.13086 -0.00001 -0.00013 0.00030 0.00018 -3.13069 D18 1.03555 0.00001 -0.00009 0.00042 0.00033 1.03587 D19 1.03478 -0.00001 -0.00008 -0.00098 -0.00106 1.03372 D20 3.13232 0.00000 -0.00014 -0.00076 -0.00090 3.13143 D21 -1.03402 0.00000 -0.00012 -0.00082 -0.00094 -1.03497 D22 3.13526 -0.00001 -0.00013 -0.00089 -0.00102 3.13424 D23 -1.05038 0.00000 -0.00019 -0.00066 -0.00086 -1.05124 D24 1.06646 0.00000 -0.00018 -0.00073 -0.00090 1.06555 D25 -1.05427 -0.00001 -0.00011 -0.00094 -0.00105 -1.05532 D26 1.04327 -0.00001 -0.00017 -0.00071 -0.00089 1.04238 D27 -3.12308 0.00000 -0.00016 -0.00078 -0.00093 -3.12401 D28 1.02268 0.00001 0.00072 0.00102 0.00174 1.02442 D29 -1.06339 0.00001 0.00066 0.00102 0.00169 -1.06171 D30 3.10770 0.00002 0.00074 0.00099 0.00172 3.10942 D31 -1.02216 -0.00001 0.00080 0.00055 0.00135 -1.02081 D32 -3.10823 -0.00001 0.00075 0.00055 0.00129 -3.10694 D33 1.06286 0.00000 0.00082 0.00051 0.00133 1.06419 D34 -3.14124 0.00002 0.00081 0.00085 0.00166 -3.13958 D35 1.05588 0.00001 0.00075 0.00085 0.00160 1.05748 D36 -1.05622 0.00002 0.00082 0.00081 0.00164 -1.05458 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004393 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-1.098660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145827 1.339831 1.200989 2 1 0 0.944362 1.332188 1.181525 3 1 0 -0.517691 2.364680 1.179987 4 1 0 -0.505262 0.832334 2.095791 5 6 0 -0.160071 -0.825293 0.009931 6 1 0 -0.526020 -1.305569 0.917107 7 1 0 -0.534096 -1.347734 -0.870144 8 1 0 0.930280 -0.811616 0.006724 9 6 0 -2.180845 0.603657 0.009320 10 1 0 -2.530991 1.636339 0.004913 11 1 0 -2.548250 0.076030 -0.870429 12 1 0 -2.511584 0.099478 0.917018 13 6 0 -0.157654 1.321291 -1.255975 14 1 0 0.935113 1.326331 -1.215495 15 1 0 -0.515368 2.353842 -1.213940 16 7 0 -0.667047 0.601038 -0.010350 17 6 0 -0.617718 0.673799 -2.480895 18 7 0 -0.994444 0.143440 -3.440833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090390 0.000000 3 H 1.090431 1.789872 0.000000 4 H 1.089686 1.785258 1.785199 0.000000 5 C 2.471151 2.692050 3.416556 2.686577 0.000000 6 H 2.687616 3.031453 3.679661 2.441384 1.089749 7 H 3.415165 3.684721 4.240911 3.681073 1.089665 8 H 2.685702 2.444637 3.682665 3.021183 1.090441 9 C 2.470490 3.416393 2.690305 2.685746 2.474960 10 H 2.684683 3.681712 2.442264 3.020227 3.417736 11 H 3.414615 4.241083 3.683109 3.680252 2.700151 12 H 2.686247 3.678737 3.029176 2.439654 2.684702 13 C 2.457062 2.675064 2.674359 3.405032 2.492057 14 H 2.647264 2.397045 2.987832 3.644629 2.707505 15 H 2.645120 2.985438 2.393952 3.642719 3.425054 16 N 1.511565 2.133492 2.132989 2.124971 1.513888 17 C 3.771280 4.035702 4.033750 4.580811 2.942946 18 N 4.868061 5.151532 5.149095 5.600721 3.679999 6 7 8 9 10 6 H 0.000000 7 H 1.787766 0.000000 8 H 1.787064 1.789055 0.000000 9 C 2.684710 2.700586 3.417909 0.000000 10 H 3.675164 3.695674 4.239444 1.090438 0.000000 11 H 3.032081 2.466561 3.695603 1.089649 1.789158 12 H 2.432411 3.032958 3.674937 1.089725 1.787248 13 C 3.429048 2.722915 2.706899 2.491841 2.705886 14 H 3.689146 3.070581 2.462653 3.425146 3.687733 15 H 4.234709 3.717554 3.687823 2.708011 2.462346 16 N 2.124904 2.134159 2.132449 1.513927 2.132221 17 C 3.933538 2.586137 3.284967 2.940996 3.281210 18 N 4.616350 3.007318 4.062308 3.677351 4.057449 11 12 13 14 15 11 H 0.000000 12 H 1.787976 0.000000 13 C 2.722915 3.428661 0.000000 14 H 3.717007 4.234679 1.093529 0.000000 15 H 3.072301 3.688905 1.093566 1.777548 0.000000 16 N 2.134078 2.124592 1.526377 2.131981 2.131656 17 C 2.584160 3.932224 1.459909 2.106733 2.106703 18 N 3.004304 4.614598 2.619381 3.174044 3.174026 16 17 18 16 N 0.000000 17 C 2.472108 0.000000 18 N 3.476320 1.159605 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): 4.4764909 1.7564473 1.7396985 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9073591147 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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=85286519. SCF Done: E(RB3LYP) = -306.393767010 A.U. after 7 cycles Convg = 0.7880D-08 -V/T = 2.0099 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 -0.000003327 -0.000007611 0.000002580 2 1 0.000007089 -0.000001976 -0.000005312 3 1 -0.000004001 0.000002733 -0.000002280 4 1 -0.000001452 -0.000007849 0.000004924 5 6 -0.000001189 0.000004567 0.000007608 6 1 0.000003993 -0.000004953 0.000001981 7 1 -0.000007802 0.000003750 -0.000008874 8 1 0.000005211 0.000004976 -0.000003120 9 6 0.000002519 -0.000004219 0.000014730 10 1 0.000001477 0.000003133 0.000002881 11 1 0.000005779 -0.000008554 -0.000002104 12 1 -0.000002756 -0.000002213 0.000007012 13 6 0.000002220 0.000008905 -0.000010038 14 1 0.000001868 -0.000002104 0.000003425 15 1 -0.000008726 0.000003843 0.000005535 16 7 0.000000440 0.000003225 -0.000010604 17 6 0.000006983 0.000008218 0.000012139 18 7 -0.000008325 -0.000003870 -0.000020483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020483 RMS 0.000006477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021988 RMS 0.000005730 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= -8.61D-08 DEPred=-1.10D-07 R= 7.84D-01 Trust test= 7.84D-01 RLast= 5.65D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00312 0.00503 0.04618 Eigenvalues --- 0.04751 0.05023 0.05043 0.05238 0.05411 Eigenvalues --- 0.05782 0.05799 0.05833 0.05837 0.05869 Eigenvalues --- 0.05913 0.05934 0.12716 0.14534 0.15018 Eigenvalues --- 0.15878 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16106 0.16232 0.16895 Eigenvalues --- 0.21670 0.25714 0.28387 0.28673 0.30284 Eigenvalues --- 0.33082 0.36649 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37255 Eigenvalues --- 0.37284 0.37637 1.36408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.14701084D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78858 0.16681 0.03764 0.00001 0.00696 Iteration 1 RMS(Cart)= 0.00025599 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06054 0.00001 0.00000 0.00002 0.00002 2.06055 R2 2.06062 0.00001 0.00000 0.00002 0.00002 2.06063 R3 2.05921 0.00001 0.00000 0.00002 0.00002 2.05923 R4 2.85644 -0.00001 0.00000 0.00000 0.00000 2.85645 R5 2.05933 0.00000 0.00000 0.00002 0.00001 2.05934 R6 2.05917 0.00001 0.00000 0.00001 0.00002 2.05919 R7 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R8 2.86083 -0.00001 0.00002 -0.00004 -0.00002 2.86081 R9 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R10 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R11 2.05928 0.00001 0.00000 0.00002 0.00002 2.05930 R12 2.86091 -0.00001 0.00002 -0.00004 -0.00002 2.86089 R13 2.06647 0.00000 0.00001 -0.00001 0.00001 2.06648 R14 2.06654 0.00000 0.00001 -0.00001 0.00001 2.06655 R15 2.88443 0.00001 -0.00006 0.00008 0.00002 2.88446 R16 2.75883 0.00001 0.00002 -0.00001 0.00001 2.75884 R17 2.19134 0.00002 0.00000 0.00001 0.00002 2.19135 A1 1.92539 0.00000 0.00002 -0.00001 0.00000 1.92539 A2 1.91897 0.00000 0.00002 -0.00001 0.00001 1.91899 A3 1.90395 -0.00001 -0.00002 0.00000 -0.00002 1.90393 A4 1.91883 0.00000 0.00002 -0.00001 0.00001 1.91884 A5 1.90322 -0.00001 -0.00002 0.00000 -0.00002 1.90320 A6 1.89303 0.00000 -0.00002 0.00004 0.00001 1.89305 A7 1.92386 0.00000 0.00001 0.00001 0.00001 1.92387 A8 1.92171 0.00000 0.00000 0.00001 0.00001 1.92172 A9 1.89012 0.00001 0.00001 0.00002 0.00003 1.89015 A10 1.92502 0.00001 0.00000 0.00003 0.00003 1.92505 A11 1.90282 -0.00001 -0.00001 -0.00005 -0.00007 1.90275 A12 1.89969 0.00000 0.00000 -0.00002 -0.00002 1.89967 A13 1.92521 0.00001 0.00000 0.00004 0.00004 1.92524 A14 1.92204 0.00000 0.00000 0.00001 0.00001 1.92205 A15 1.89934 0.00000 0.00000 -0.00002 -0.00002 1.89932 A16 1.92425 0.00000 0.00000 0.00001 0.00001 1.92426 A17 1.90268 -0.00001 -0.00001 -0.00006 -0.00007 1.90261 A18 1.88968 0.00001 0.00001 0.00002 0.00003 1.88971 A19 1.89769 0.00001 -0.00008 0.00015 0.00007 1.89776 A20 1.88122 -0.00001 0.00003 -0.00010 -0.00007 1.88115 A21 1.92625 0.00000 -0.00003 0.00003 -0.00001 1.92624 A22 1.88075 -0.00001 0.00004 -0.00009 -0.00005 1.88069 A23 1.92617 0.00000 -0.00002 0.00003 0.00001 1.92618 A24 1.95009 0.00002 0.00007 -0.00002 0.00005 1.95013 A25 1.91164 0.00000 -0.00003 0.00002 -0.00001 1.91163 A26 1.91085 0.00000 -0.00003 0.00002 -0.00002 1.91083 A27 1.88417 0.00000 0.00001 -0.00001 -0.00001 1.88417 A28 1.91379 0.00000 -0.00001 -0.00002 -0.00003 1.91376 A29 1.92171 0.00000 0.00002 -0.00001 0.00002 1.92172 A30 1.92142 0.00001 0.00004 0.00000 0.00004 1.92147 A31 3.12381 0.00001 -0.00001 0.00016 0.00015 3.12396 A32 3.13161 0.00000 -0.00001 0.00008 0.00008 3.13169 D1 1.04047 0.00000 0.00004 0.00000 0.00004 1.04051 D2 3.13949 0.00000 -0.00001 0.00000 -0.00001 3.13948 D3 -1.05202 0.00000 0.00003 0.00000 0.00003 -1.05199 D4 -3.13888 0.00000 0.00004 -0.00002 0.00002 -3.13886 D5 -1.03986 0.00000 -0.00002 -0.00002 -0.00003 -1.03989 D6 1.05183 0.00000 0.00002 -0.00001 0.00001 1.05183 D7 -1.04951 0.00000 0.00004 -0.00001 0.00003 -1.04947 D8 1.04951 0.00000 -0.00001 -0.00001 -0.00002 1.04949 D9 3.14120 0.00000 0.00002 0.00000 0.00002 3.14121 D10 1.05564 0.00000 -0.00017 -0.00014 -0.00031 1.05533 D11 -1.04158 0.00000 -0.00010 -0.00016 -0.00027 -1.04185 D12 3.12498 0.00000 -0.00016 -0.00015 -0.00031 3.12467 D13 -3.13405 0.00000 -0.00016 -0.00015 -0.00031 -3.13436 D14 1.05192 0.00000 -0.00010 -0.00017 -0.00027 1.05165 D15 -1.06471 0.00000 -0.00016 -0.00016 -0.00032 -1.06502 D16 -1.03347 0.00000 -0.00017 -0.00016 -0.00033 -1.03380 D17 -3.13069 0.00000 -0.00011 -0.00017 -0.00028 -3.13097 D18 1.03587 0.00000 -0.00017 -0.00016 -0.00033 1.03554 D19 1.03372 0.00000 0.00028 0.00022 0.00050 1.03422 D20 3.13143 0.00000 0.00022 0.00024 0.00046 3.13188 D21 -1.03497 0.00000 0.00026 0.00022 0.00049 -1.03448 D22 3.13424 0.00000 0.00027 0.00022 0.00049 3.13473 D23 -1.05124 0.00000 0.00021 0.00024 0.00045 -1.05080 D24 1.06555 0.00000 0.00026 0.00022 0.00048 1.06603 D25 -1.05532 0.00000 0.00028 0.00021 0.00049 -1.05483 D26 1.04238 0.00000 0.00021 0.00023 0.00044 1.04283 D27 -3.12401 0.00000 0.00026 0.00021 0.00048 -3.12353 D28 1.02442 0.00000 -0.00020 -0.00002 -0.00022 1.02420 D29 -1.06171 0.00000 -0.00018 -0.00003 -0.00021 -1.06192 D30 3.10942 0.00000 -0.00021 -0.00001 -0.00022 3.10920 D31 -1.02081 0.00000 -0.00014 -0.00009 -0.00023 -1.02104 D32 -3.10694 0.00000 -0.00012 -0.00010 -0.00023 -3.10716 D33 1.06419 0.00000 -0.00015 -0.00008 -0.00023 1.06396 D34 -3.13958 0.00000 -0.00018 -0.00006 -0.00025 -3.13983 D35 1.05748 0.00000 -0.00016 -0.00008 -0.00024 1.05724 D36 -1.05458 0.00000 -0.00019 -0.00005 -0.00024 -1.05482 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.207781D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0896 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3165 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.949 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0885 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9406 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.0466 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.4628 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.229 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.106 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.296 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2953 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0233 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.8444 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3062 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.125 -DE/DX = 0.0 ! ! A15 A(10,9,16) 108.8241 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.2514 -DE/DX = 0.0 ! ! A17 A(11,9,16) 109.0153 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.2705 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7298 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7859 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.366 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7588 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.3613 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7317 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.5289 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.4834 -DE/DX = 0.0 ! ! A27 A(1,16,13) 107.9551 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.6523 -DE/DX = 0.0 ! ! A29 A(5,16,13) 110.1057 -DE/DX = 0.0 ! ! A30 A(9,16,13) 110.0894 -DE/DX = 0.0 ! ! A31 L(13,17,18,7,-1) 178.9813 -DE/DX = 0.0 ! ! A32 L(13,17,18,7,-2) 179.4283 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 59.6144 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 179.8793 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -60.2761 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -179.8443 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -59.5794 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 60.2651 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -60.1322 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 60.1327 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 179.9772 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.4836 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -59.6783 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) 179.0482 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -179.5679 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 60.2703 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) -61.0032 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -59.2134 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) -179.3752 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 59.3512 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 59.228 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 179.4175 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -59.2992 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) 179.5787 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -60.2318 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 61.0516 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) -60.4654 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) 59.7241 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) -178.9926 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) 58.695 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) -60.8313 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) 178.1566 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) -58.4882 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -178.0144 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 60.9735 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -179.8847 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) 60.5891 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) -60.423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145827 1.339831 1.200989 2 1 0 0.944362 1.332188 1.181525 3 1 0 -0.517691 2.364680 1.179987 4 1 0 -0.505262 0.832334 2.095791 5 6 0 -0.160071 -0.825293 0.009931 6 1 0 -0.526020 -1.305569 0.917107 7 1 0 -0.534096 -1.347734 -0.870144 8 1 0 0.930280 -0.811616 0.006724 9 6 0 -2.180845 0.603657 0.009320 10 1 0 -2.530991 1.636339 0.004913 11 1 0 -2.548250 0.076030 -0.870429 12 1 0 -2.511584 0.099478 0.917018 13 6 0 -0.157654 1.321291 -1.255975 14 1 0 0.935113 1.326331 -1.215495 15 1 0 -0.515368 2.353842 -1.213940 16 7 0 -0.667047 0.601038 -0.010350 17 6 0 -0.617718 0.673799 -2.480895 18 7 0 -0.994444 0.143440 -3.440833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090390 0.000000 3 H 1.090431 1.789872 0.000000 4 H 1.089686 1.785258 1.785199 0.000000 5 C 2.471151 2.692050 3.416556 2.686577 0.000000 6 H 2.687616 3.031453 3.679661 2.441384 1.089749 7 H 3.415165 3.684721 4.240911 3.681073 1.089665 8 H 2.685702 2.444637 3.682665 3.021183 1.090441 9 C 2.470490 3.416393 2.690305 2.685746 2.474960 10 H 2.684683 3.681712 2.442264 3.020227 3.417736 11 H 3.414615 4.241083 3.683109 3.680252 2.700151 12 H 2.686247 3.678737 3.029176 2.439654 2.684702 13 C 2.457062 2.675064 2.674359 3.405032 2.492057 14 H 2.647264 2.397045 2.987832 3.644629 2.707505 15 H 2.645120 2.985438 2.393952 3.642719 3.425054 16 N 1.511565 2.133492 2.132989 2.124971 1.513888 17 C 3.771280 4.035702 4.033750 4.580811 2.942946 18 N 4.868061 5.151532 5.149095 5.600721 3.679999 6 7 8 9 10 6 H 0.000000 7 H 1.787766 0.000000 8 H 1.787064 1.789055 0.000000 9 C 2.684710 2.700586 3.417909 0.000000 10 H 3.675164 3.695674 4.239444 1.090438 0.000000 11 H 3.032081 2.466561 3.695603 1.089649 1.789158 12 H 2.432411 3.032958 3.674937 1.089725 1.787248 13 C 3.429048 2.722915 2.706899 2.491841 2.705886 14 H 3.689146 3.070581 2.462653 3.425146 3.687733 15 H 4.234709 3.717554 3.687823 2.708011 2.462346 16 N 2.124904 2.134159 2.132449 1.513927 2.132221 17 C 3.933538 2.586137 3.284967 2.940996 3.281210 18 N 4.616350 3.007318 4.062308 3.677351 4.057449 11 12 13 14 15 11 H 0.000000 12 H 1.787976 0.000000 13 C 2.722915 3.428661 0.000000 14 H 3.717007 4.234679 1.093529 0.000000 15 H 3.072301 3.688905 1.093566 1.777548 0.000000 16 N 2.134078 2.124592 1.526377 2.131981 2.131656 17 C 2.584160 3.932224 1.459909 2.106733 2.106703 18 N 3.004304 4.614598 2.619381 3.174044 3.174026 16 17 18 16 N 0.000000 17 C 2.472108 0.000000 18 N 3.476320 1.159605 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): 4.4764909 1.7564473 1.7396985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51515 -10.47139 -10.42987 -10.42457 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97238 Alpha occ. eigenvalues -- -0.94007 -0.93740 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66919 -0.65223 -0.61724 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59178 -0.59115 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12382 -0.08298 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04147 -0.03693 -0.03556 Alpha virt. eigenvalues -- -0.02098 -0.02024 -0.01671 0.00410 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17192 0.27893 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29389 0.34991 0.36064 Alpha virt. eigenvalues -- 0.39367 0.41887 0.44264 0.47142 0.49045 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57855 0.58820 Alpha virt. eigenvalues -- 0.60940 0.61913 0.63649 0.64203 0.66895 Alpha virt. eigenvalues -- 0.68197 0.68243 0.69548 0.71478 0.72654 Alpha virt. eigenvalues -- 0.73283 0.74515 0.77623 0.77824 0.80150 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09790 Alpha virt. eigenvalues -- 1.24654 1.25277 1.26105 1.26322 1.29065 Alpha virt. eigenvalues -- 1.30691 1.34488 1.37103 1.45173 1.52361 Alpha virt. eigenvalues -- 1.55029 1.60009 1.60939 1.61386 1.63373 Alpha virt. eigenvalues -- 1.65761 1.66707 1.68706 1.68962 1.76400 Alpha virt. eigenvalues -- 1.77189 1.81552 1.82010 1.82644 1.83823 Alpha virt. eigenvalues -- 1.86022 1.86800 1.89066 1.89085 1.90511 Alpha virt. eigenvalues -- 1.90872 1.92022 1.94659 1.97166 2.07532 Alpha virt. eigenvalues -- 2.10275 2.11234 2.16828 2.20422 2.21353 Alpha virt. eigenvalues -- 2.31456 2.38780 2.40797 2.43291 2.43644 Alpha virt. eigenvalues -- 2.45526 2.46547 2.47907 2.49420 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67037 2.67449 2.71157 Alpha virt. eigenvalues -- 2.71240 2.73174 2.76834 2.80021 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03125 3.03360 3.15007 3.19415 Alpha virt. eigenvalues -- 3.20222 3.21976 3.22344 3.23272 3.29889 Alpha virt. eigenvalues -- 3.31090 3.90478 3.97327 4.09729 4.30691 Alpha virt. eigenvalues -- 4.32287 4.33550 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926322 0.389351 0.389357 0.391932 -0.043454 -0.002939 2 H 0.389351 0.495915 -0.023101 -0.022239 -0.002928 -0.000403 3 H 0.389357 -0.023101 0.496035 -0.022245 0.003737 0.000032 4 H 0.391932 -0.022239 -0.022245 0.488257 -0.003001 0.002962 5 C -0.043454 -0.002928 0.003737 -0.003001 4.953179 0.389957 6 H -0.002939 -0.000403 0.000032 0.002962 0.389957 0.490720 7 H 0.003514 0.000025 -0.000174 -0.000007 0.387888 -0.020542 8 H -0.002721 0.003104 0.000011 -0.000379 0.388592 -0.022762 9 C -0.043539 0.003738 -0.002942 -0.003015 -0.044209 -0.003282 10 H -0.002732 0.000011 0.003115 -0.000379 0.003664 0.000030 11 H 0.003517 -0.000174 0.000026 -0.000007 -0.002677 -0.000365 12 H -0.002942 0.000032 -0.000406 0.002969 -0.003285 0.003274 13 C -0.045910 -0.003084 -0.003117 0.003616 -0.042336 0.003875 14 H -0.002248 0.003446 -0.000469 -0.000018 -0.002916 -0.000046 15 H -0.002249 -0.000473 0.003467 -0.000017 0.003579 -0.000144 16 N 0.234992 -0.028720 -0.028745 -0.028047 0.229824 -0.028141 17 C 0.004183 0.000127 0.000125 -0.000216 -0.005722 0.000175 18 N -0.000043 0.000001 0.000001 0.000000 -0.001575 0.000025 7 8 9 10 11 12 1 C 0.003514 -0.002721 -0.043539 -0.002732 0.003517 -0.002942 2 H 0.000025 0.003104 0.003738 0.000011 -0.000174 0.000032 3 H -0.000174 0.000011 -0.002942 0.003115 0.000026 -0.000406 4 H -0.000007 -0.000379 -0.003015 -0.000379 -0.000007 0.002969 5 C 0.387888 0.388592 -0.044209 0.003664 -0.002677 -0.003285 6 H -0.020542 -0.022762 -0.003282 0.000030 -0.000365 0.003274 7 H 0.469198 -0.021634 -0.002690 0.000029 0.002662 -0.000364 8 H -0.021634 0.497731 0.003663 -0.000188 0.000029 0.000030 9 C -0.002690 0.003663 4.953257 0.388605 0.387882 0.389949 10 H 0.000029 -0.000188 0.388605 0.497777 -0.021627 -0.022758 11 H 0.002662 0.000029 0.387882 -0.021627 0.469152 -0.020524 12 H -0.000364 0.000030 0.389949 -0.022758 -0.020524 0.490796 13 C -0.006117 -0.001318 -0.042365 -0.001293 -0.006138 0.003880 14 H -0.000259 0.003124 0.003579 0.000016 0.000103 -0.000144 15 H 0.000103 0.000015 -0.002927 0.003122 -0.000255 -0.000047 16 N -0.027990 -0.029751 0.229757 -0.029782 -0.028002 -0.028168 17 C 0.009668 -0.001196 -0.005733 -0.001214 0.009701 0.000178 18 N 0.002219 -0.000019 -0.001592 -0.000020 0.002235 0.000025 13 14 15 16 17 18 1 C -0.045910 -0.002248 -0.002249 0.234992 0.004183 -0.000043 2 H -0.003084 0.003446 -0.000473 -0.028720 0.000127 0.000001 3 H -0.003117 -0.000469 0.003467 -0.028745 0.000125 0.000001 4 H 0.003616 -0.000018 -0.000017 -0.028047 -0.000216 0.000000 5 C -0.042336 -0.002916 0.003579 0.229824 -0.005722 -0.001575 6 H 0.003875 -0.000046 -0.000144 -0.028141 0.000175 0.000025 7 H -0.006117 -0.000259 0.000103 -0.027990 0.009668 0.002219 8 H -0.001318 0.003124 0.000015 -0.029751 -0.001196 -0.000019 9 C -0.042365 0.003579 -0.002927 0.229757 -0.005733 -0.001592 10 H -0.001293 0.000016 0.003122 -0.029782 -0.001214 -0.000020 11 H -0.006138 0.000103 -0.000255 -0.028002 0.009701 0.002235 12 H 0.003880 -0.000144 -0.000047 -0.028168 0.000178 0.000025 13 C 5.056491 0.386218 0.386261 0.221292 0.258807 -0.080170 14 H 0.386218 0.471625 -0.020931 -0.031010 -0.029232 -0.000372 15 H 0.386261 -0.020931 0.471733 -0.031043 -0.029287 -0.000375 16 N 0.221292 -0.031010 -0.031043 6.853206 -0.037558 -0.001098 17 C 0.258807 -0.029232 -0.029287 -0.037558 4.680752 0.792316 18 N -0.080170 -0.000372 -0.000375 -0.001098 0.792316 6.682899 Mulliken atomic charges: 1 1 C -0.194392 2 H 0.185370 3 H 0.185292 4 H 0.189834 5 C -0.208319 6 H 0.187573 7 H 0.204468 8 H 0.183669 9 C -0.208138 10 H 0.183624 11 H 0.204462 12 H 0.187504 13 C -0.088595 14 H 0.219534 15 H 0.219465 16 N -0.411017 17 C 0.354124 18 N -0.394458 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366103 5 C 0.367391 9 C 0.367453 13 C 0.350404 16 N -0.411017 17 C 0.354124 18 N -0.394458 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1049.4828 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4063 Y= 4.0109 Z= 2.2779 Tot= 5.2025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4674 YY= -31.3624 ZZ= -45.6444 XY= -2.0802 XZ= -3.7751 YZ= -1.7985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3574 YY= 5.4623 ZZ= -8.8197 XY= -2.0802 XZ= -3.7751 YZ= -1.7985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.6246 YYY= -53.3989 ZZZ= 132.3981 XYY= 24.0132 XXY= -17.2264 XXZ= 33.6430 XZZ= 39.7655 YZZ= -14.3853 YYZ= 27.0446 XYZ= 0.4453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.7884 YYYY= -241.2954 ZZZZ= -895.4805 XXXY= 36.3655 XXXZ= -81.7356 YYYX= 33.4911 YYYZ= 24.7362 ZZZX= -130.6128 ZZZY= 20.4507 XXYY= -91.9756 XXZZ= -189.7568 YYZZ= -157.4460 XXYZ= 9.0721 YYXZ= -24.7674 ZZXY= 15.6274 N-N= 3.159073591147D+02 E-N=-1.330073668100D+03 KE= 3.033944566087D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28- Feb-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\Ammonium EWG Optimisation\\1,1\C,-0.1458268682,1.3398310188,1.2009889315\H,0.94 43623135,1.332188083,1.1815249305\H,-0.5176908871,2.3646801949,1.17998 65801\H,-0.5052615251,0.832333968,2.0957905204\C,-0.1600707689,-0.8252 931853,0.0099305507\H,-0.5260200531,-1.3055691305,0.9171066846\H,-0.53 40958919,-1.3477339236,-0.8701441617\H,0.930280228,-0.8116158319,0.006 7243643\C,-2.1808446698,0.6036572068,0.0093204709\H,-2.5309907851,1.63 63394958,0.0049129359\H,-2.5482499069,0.0760304202,-0.8704285124\H,-2. 5115844611,0.099478057,0.91701806\C,-0.1576542205,1.3212911101,-1.2559 749972\H,0.9351132656,1.3263309433,-1.2154947009\H,-0.515367684,2.3538 416069,-1.2139398198\N,-0.667047429,0.6010378225,-0.0103502588\C,-0.61 77184542,0.6737986415,-2.4808950068\N,-0.994443612,0.1434403523,-3.440 8334515\\Version=EM64L-G09RevC.01\HF=-306.393767\RMSD=7.880e-09\RMSF=6 .477e-06\Dipole=0.3789514,0.5318836,2.1717514\Quadrupole=2.4961195,4.0 611204,-6.5572398,-1.5465811,-2.8066884,-1.337133\PG=C01 [X(C5H11N2)]\ \@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 16 minutes 35.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 19:49:13 2013.