Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102298/Gau-19039.inp" -scrdir="/home/scan-user-1/run/102298/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8294830.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ul trafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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; ------------------ CH2CN Optimisation ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -1.2459 -0.67213 0. C -0.75592 -2.05807 0. H -1.11259 -2.56246 -0.87365 H 0.31408 -2.05808 0. H -1.11259 -2.56246 0.87365 C -2.7159 -0.67211 0. H -3.07256 0.3367 0.0002 H -3.07257 -1.17634 -0.87375 H -3.07257 -1.17668 0.87355 C -0.75589 0.02083 1.20025 H 0.31411 0.01912 1.20123 H -1.11095 1.0302 1.19927 H -1.11416 -0.48244 2.0739 C -0.75589 0.02083 -1.20025 H 0.31411 0.02097 -1.20016 H -1.11242 -0.48368 -2.0739 C -1.26943 1.47268 -1.20038 N -1.65177 2.55365 -1.20048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4713 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 L(14,17,18,7,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.9999 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.9889 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0111 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.9889 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 59.9889 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 179.9889 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0111 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0111 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9889 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9889 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.8889 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.8889 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.1111 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.8889 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.1111 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.8889 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.1111 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.8889 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.8889 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.0105 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 59.9895 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 179.9895 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 179.9895 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0105 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 59.9895 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 59.9895 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 179.9895 estimate D2E/DX2 ! ! D36 D(10,1,14,17) -60.0105 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.245902 -0.672131 0.000000 2 6 0 -0.755918 -2.058066 0.000000 3 1 0 -1.112592 -2.562465 -0.873651 4 1 0 0.314082 -2.058079 -0.000001 5 1 0 -1.112591 -2.562465 0.873652 6 6 0 -2.715902 -0.672113 0.000000 7 1 0 -3.072556 0.336697 0.000196 8 1 0 -3.072574 -1.176342 -0.873749 9 1 0 -3.072575 -1.176681 0.873554 10 6 0 -0.755893 0.020827 1.200250 11 1 0 0.314105 0.019120 1.201229 12 1 0 -1.110950 1.030200 1.199273 13 1 0 -1.114162 -0.482441 2.073900 14 6 0 -0.755893 0.020827 -1.200250 15 1 0 0.314107 0.020974 -1.200157 16 1 0 -1.112415 -0.483679 -2.073901 17 6 0 -1.269426 1.472683 -1.200384 18 7 0 -1.651774 2.553655 -1.200484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.628174 3.331921 2.628175 7 H 2.086720 3.331921 3.606966 4.147802 3.606872 8 H 2.086720 2.628263 2.400597 3.606984 2.969222 9 H 2.086720 2.628085 2.968948 3.606855 2.400403 10 C 1.470000 2.400500 3.331921 2.628174 2.628174 11 H 2.086720 2.627281 3.606268 2.399522 2.967718 12 H 2.086720 3.331920 4.147802 3.606444 3.607392 13 H 2.086720 2.629068 3.607570 2.970451 2.401479 14 C 1.470000 2.400500 2.628174 2.628173 3.331921 15 H 2.086720 2.628258 2.969214 2.400591 3.606980 16 H 2.086720 2.628089 2.400407 2.968955 3.606857 17 C 2.457987 3.764412 4.051391 4.051505 4.539673 18 N 3.465774 4.848886 5.154825 5.154982 5.546840 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628085 3.331921 2.628264 0.000000 11 H 3.331920 3.607327 4.147802 3.606509 1.070000 12 H 2.629068 2.401381 3.607523 2.970587 1.070000 13 H 2.627281 2.967582 3.606316 2.399621 1.070000 14 C 2.400500 2.628263 2.628085 3.331921 2.400500 15 H 3.331921 3.606939 3.606899 4.147803 2.628090 16 H 2.628258 2.969351 2.400494 3.606933 3.331922 17 C 2.851905 2.446044 3.221082 3.817288 2.852130 18 N 3.602653 2.893985 4.004786 4.498412 3.602963 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.629068 2.627282 3.331921 0.000000 15 H 2.401387 2.967590 3.607330 1.070000 0.000000 16 H 3.607526 3.606314 4.147802 1.070000 1.747303 17 C 3.223066 2.445252 3.816746 1.540000 2.148263 18 N 4.007090 2.893482 4.497610 2.686600 3.206113 16 17 18 16 H 0.000000 17 C 2.148263 0.000000 18 N 3.206113 1.146600 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7800023 1.7964617 1.7871158 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 321.7263417237 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.19D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.381915177 A.U. after 14 cycles NFock= 14 Conv=0.94D-09 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.67139 -14.51192 -10.47406 -10.42512 -10.41829 Alpha occ. eigenvalues -- -10.41828 -10.40383 -1.24839 -1.08227 -0.97967 Alpha occ. eigenvalues -- -0.95788 -0.95542 -0.84068 -0.74998 -0.74120 Alpha occ. eigenvalues -- -0.73365 -0.67395 -0.66125 -0.62564 -0.61433 Alpha occ. eigenvalues -- -0.60820 -0.59893 -0.59874 -0.59556 -0.52387 Alpha occ. eigenvalues -- -0.51246 -0.50614 Alpha virt. eigenvalues -- -0.16905 -0.13376 -0.11829 -0.07690 -0.07282 Alpha virt. eigenvalues -- -0.06907 -0.05221 -0.03682 -0.03082 -0.02864 Alpha virt. eigenvalues -- -0.02756 -0.01980 -0.01331 0.01392 0.01797 Alpha virt. eigenvalues -- 0.03146 0.03155 0.04079 0.18099 0.27883 Alpha virt. eigenvalues -- 0.28056 0.29258 0.29688 0.34546 0.37975 Alpha virt. eigenvalues -- 0.38522 0.41639 0.44440 0.48755 0.50011 Alpha virt. eigenvalues -- 0.52466 0.52960 0.55484 0.58185 0.59100 Alpha virt. eigenvalues -- 0.60950 0.61978 0.63802 0.65189 0.67847 Alpha virt. eigenvalues -- 0.68443 0.68671 0.70169 0.71831 0.72761 Alpha virt. eigenvalues -- 0.73534 0.75679 0.78631 0.79247 0.80030 Alpha virt. eigenvalues -- 0.82019 0.82153 0.98992 1.02237 1.11737 Alpha virt. eigenvalues -- 1.26615 1.27052 1.27694 1.27916 1.30165 Alpha virt. eigenvalues -- 1.32792 1.35440 1.39080 1.45933 1.51415 Alpha virt. eigenvalues -- 1.57766 1.62937 1.63120 1.63820 1.64182 Alpha virt. eigenvalues -- 1.67625 1.69273 1.70122 1.71755 1.76205 Alpha virt. eigenvalues -- 1.78677 1.82421 1.83571 1.83869 1.84978 Alpha virt. eigenvalues -- 1.89518 1.89525 1.91276 1.91956 1.92235 Alpha virt. eigenvalues -- 1.94047 1.96004 1.97331 1.97572 2.08673 Alpha virt. eigenvalues -- 2.10091 2.11405 2.18275 2.22737 2.23541 Alpha virt. eigenvalues -- 2.32645 2.41783 2.44198 2.45789 2.46774 Alpha virt. eigenvalues -- 2.48004 2.50638 2.51210 2.53248 2.54498 Alpha virt. eigenvalues -- 2.62014 2.69209 2.69748 2.70863 2.76086 Alpha virt. eigenvalues -- 2.76151 2.80328 2.80341 2.84859 2.97260 Alpha virt. eigenvalues -- 3.03501 3.07892 3.08185 3.17869 3.22860 Alpha virt. eigenvalues -- 3.23385 3.25804 3.26107 3.27728 3.35540 Alpha virt. eigenvalues -- 3.37806 3.92850 4.01406 4.07095 4.33411 Alpha virt. eigenvalues -- 4.34308 4.34925 4.53917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.785076 0.249238 -0.030036 -0.030034 -0.028172 0.243712 2 C 0.249238 4.923945 0.393172 0.393171 0.396393 -0.049601 3 H -0.030036 0.393172 0.494208 -0.023748 -0.022373 -0.003647 4 H -0.030034 0.393171 -0.023748 0.494207 -0.022373 0.004584 5 H -0.028172 0.396393 -0.022373 -0.022373 0.482273 -0.003757 6 C 0.243712 -0.049601 -0.003647 0.004584 -0.003757 4.963321 7 H -0.029147 0.004176 0.000047 -0.000226 0.000015 0.391308 8 H -0.031362 -0.003362 0.003398 0.000023 -0.000485 0.392304 9 H -0.028937 -0.003512 -0.000523 0.000057 0.003135 0.393482 10 C 0.243735 -0.049601 0.004585 -0.003661 -0.003743 -0.050600 11 H -0.031358 -0.003363 0.000024 0.003405 -0.000488 0.004490 12 H -0.029150 0.004176 -0.000226 0.000047 0.000015 -0.003616 13 H -0.028939 -0.003511 0.000056 -0.000520 0.003129 -0.003995 14 C 0.234126 -0.050893 -0.003386 -0.003380 0.004240 -0.051088 15 H -0.031757 -0.002599 -0.000518 0.003497 -0.000031 0.004389 16 H -0.031752 -0.002596 0.003498 -0.000518 -0.000031 -0.003588 17 C -0.036881 0.004468 0.000107 0.000107 -0.000228 -0.009386 18 N -0.000485 -0.000065 0.000002 0.000002 0.000000 -0.002505 7 8 9 10 11 12 1 N -0.029147 -0.031362 -0.028937 0.243735 -0.031358 -0.029150 2 C 0.004176 -0.003362 -0.003512 -0.049601 -0.003363 0.004176 3 H 0.000047 0.003398 -0.000523 0.004585 0.000024 -0.000226 4 H -0.000226 0.000023 0.000057 -0.003661 0.003405 0.000047 5 H 0.000015 -0.000485 0.003135 -0.003743 -0.000488 0.000015 6 C 0.391308 0.392304 0.393482 -0.050600 0.004490 -0.003616 7 H 0.464318 -0.021910 -0.020241 -0.003605 0.000063 0.002705 8 H -0.021910 0.495871 -0.022943 0.004490 -0.000249 0.000062 9 H -0.020241 -0.022943 0.487958 -0.004004 0.000056 -0.000434 10 C -0.003605 0.004490 -0.004004 4.963351 0.392297 0.391295 11 H 0.000063 -0.000249 0.000056 0.392297 0.495891 -0.021911 12 H 0.002705 0.000062 -0.000434 0.391295 -0.021911 0.464310 13 H -0.000439 0.000057 0.003462 0.393489 -0.022944 -0.020235 14 C -0.007976 -0.001659 0.004815 -0.051106 -0.001671 -0.007981 15 H 0.000157 0.000036 -0.000195 -0.003577 0.003393 -0.000375 16 H -0.000371 0.003396 -0.000037 0.004387 0.000035 0.000159 17 C 0.012642 -0.001423 0.000235 -0.009403 -0.001411 0.012667 18 N 0.002837 -0.000013 0.000039 -0.002508 -0.000012 0.002842 13 14 15 16 17 18 1 N -0.028939 0.234126 -0.031757 -0.031752 -0.036881 -0.000485 2 C -0.003511 -0.050893 -0.002599 -0.002596 0.004468 -0.000065 3 H 0.000056 -0.003386 -0.000518 0.003498 0.000107 0.000002 4 H -0.000520 -0.003380 0.003497 -0.000518 0.000107 0.000002 5 H 0.003129 0.004240 -0.000031 -0.000031 -0.000228 0.000000 6 C -0.003995 -0.051088 0.004389 -0.003588 -0.009386 -0.002505 7 H -0.000439 -0.007976 0.000157 -0.000371 0.012642 0.002837 8 H 0.000057 -0.001659 0.000036 0.003396 -0.001423 -0.000013 9 H 0.003462 0.004815 -0.000195 -0.000037 0.000235 0.000039 10 C 0.393489 -0.051106 -0.003577 0.004387 -0.009403 -0.002508 11 H -0.022944 -0.001671 0.003393 0.000035 -0.001411 -0.000012 12 H -0.020235 -0.007981 -0.000375 0.000159 0.012667 0.002842 13 H 0.487935 0.004816 -0.000037 -0.000195 0.000234 0.000039 14 C 0.004816 5.033982 0.391186 0.391183 0.262696 -0.065970 15 H -0.000037 0.391186 0.464517 -0.020997 -0.026986 -0.000185 16 H -0.000195 0.391183 -0.020997 0.464517 -0.026985 -0.000185 17 C 0.000234 0.262696 -0.026986 -0.026985 4.691546 0.793076 18 N 0.000039 -0.065970 -0.000185 -0.000185 0.793076 6.664318 Mulliken charges: 1 1 N -0.387876 2 C -0.199633 3 H 0.185361 4 H 0.185361 5 H 0.192482 6 C -0.215808 7 H 0.205647 8 H 0.183768 9 H 0.187586 10 C -0.215821 11 H 0.183751 12 H 0.205650 13 H 0.187599 14 C -0.081934 15 H 0.220083 16 H 0.220082 17 C 0.334928 18 N -0.391225 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.387876 2 C 0.363571 6 C 0.361192 10 C 0.361179 14 C 0.358231 17 C 0.334928 18 N -0.391225 Electronic spatial extent (au): = 1122.7601 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1580 Y= -5.8324 Z= 0.1549 Tot= 7.7876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4624 YY= -40.1467 ZZ= -34.5936 XY= 8.8324 XZ= -1.3535 YZ= 2.7847 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2718 YY= -5.4125 ZZ= 0.1406 XY= 8.8324 XZ= -1.3535 YZ= 2.7847 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 131.5042 YYY= -35.2443 ZZZ= 33.3116 XYY= 57.6657 XXY= -17.0242 XXZ= 14.4448 XZZ= 47.6051 YZZ= -5.6903 YYZ= 20.2501 XYZ= -5.2728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -523.3847 YYYY= -574.8308 ZZZZ= -248.3696 XXXY= 53.3655 XXXZ= -58.5199 YYYX= 68.9126 YYYZ= 98.5382 ZZZX= -52.4180 ZZZY= 77.7920 XXYY= -201.9488 XXZZ= -138.9334 YYZZ= -138.2574 XXYZ= 34.3611 YYXZ= -33.5604 ZZXY= 19.0870 N-N= 3.217263417237D+02 E-N=-1.341839668101D+03 KE= 3.039702629822D+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 7 -0.002614667 -0.000547803 0.004602688 2 6 0.005430856 -0.010049114 -0.003076452 3 1 -0.005232550 -0.007293887 -0.012072634 4 1 0.015041328 -0.000129754 0.000336438 5 1 -0.005102216 -0.005916562 0.011752073 6 6 -0.014300427 -0.000512291 0.000834635 7 1 -0.005087074 0.013027149 0.000345355 8 1 -0.004859346 -0.007279851 -0.012174368 9 1 -0.003931541 -0.007141743 0.011874921 10 6 0.004336358 0.006064807 0.012244044 11 1 0.014986410 -0.000282710 -0.000007258 12 1 -0.004719657 0.013158730 0.000555388 13 1 -0.005035986 -0.007514201 0.011208925 14 6 -0.014411434 0.053668000 -0.007456056 15 1 0.015681110 0.000831889 -0.000188846 16 1 -0.005461464 -0.006648231 -0.013137585 17 6 0.026147708 -0.063534714 -0.005999611 18 7 -0.010867409 0.030100285 0.000358342 ------------------------------------------------------------------- Cartesian Forces: Max 0.063534714 RMS 0.014847592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036615271 RMS 0.009899867 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05044 Eigenvalues --- 0.05044 0.05172 0.05172 0.05172 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06318 0.14614 0.14614 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22465 0.28519 0.35740 0.35740 0.35740 Eigenvalues --- 0.35740 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-2.15024489D-02 EMin= 7.65814487D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06490789 RMS(Int)= 0.00084520 Iteration 2 RMS(Cart)= 0.00130984 RMS(Int)= 0.00009375 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00009375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02543 0.00000 0.06712 0.06712 2.84501 R2 2.77790 0.02818 0.00000 0.07437 0.07437 2.85227 R3 2.77790 0.02817 0.00000 0.07435 0.07435 2.85225 R4 2.77790 0.03207 0.00000 0.08463 0.08463 2.86253 R5 2.02201 0.01504 0.00000 0.03819 0.03819 2.06020 R6 2.02201 0.01504 0.00000 0.03820 0.03820 2.06020 R7 2.02201 0.01409 0.00000 0.03577 0.03577 2.05777 R8 2.02201 0.01398 0.00000 0.03549 0.03549 2.05750 R9 2.02201 0.01499 0.00000 0.03807 0.03807 2.06008 R10 2.02201 0.01437 0.00000 0.03650 0.03650 2.05851 R11 2.02201 0.01499 0.00000 0.03806 0.03806 2.06006 R12 2.02201 0.01398 0.00000 0.03550 0.03550 2.05750 R13 2.02201 0.01437 0.00000 0.03650 0.03650 2.05850 R14 2.02201 0.01568 0.00000 0.03982 0.03982 2.06183 R15 2.02201 0.01568 0.00000 0.03982 0.03982 2.06183 R16 2.91018 -0.03662 0.00000 -0.11939 -0.11939 2.79079 R17 2.16676 0.03200 0.00000 0.02300 0.02300 2.18976 A1 1.91063 0.00028 0.00000 -0.00547 -0.00534 1.90530 A2 1.91063 0.00028 0.00000 -0.00545 -0.00531 1.90532 A3 1.91063 -0.00361 0.00000 -0.03082 -0.03067 1.87996 A4 1.91063 -0.00121 0.00000 0.00207 0.00171 1.91234 A5 1.91063 0.00213 0.00000 0.01982 0.01953 1.93017 A6 1.91063 0.00213 0.00000 0.01985 0.01956 1.93020 A7 1.91063 0.00042 0.00000 0.00293 0.00292 1.91355 A8 1.91063 0.00043 0.00000 0.00296 0.00296 1.91359 A9 1.91063 -0.00146 0.00000 -0.00930 -0.00930 1.90134 A10 1.91063 0.00004 0.00000 0.00268 0.00267 1.91330 A11 1.91063 0.00029 0.00000 0.00036 0.00036 1.91099 A12 1.91063 0.00029 0.00000 0.00036 0.00036 1.91099 A13 1.91063 0.00101 0.00000 0.00661 0.00661 1.91724 A14 1.91063 -0.00009 0.00000 -0.00037 -0.00039 1.91024 A15 1.91063 -0.00153 0.00000 -0.00960 -0.00960 1.90103 A16 1.91063 -0.00002 0.00000 0.00225 0.00223 1.91287 A17 1.91063 0.00021 0.00000 0.00085 0.00087 1.91150 A18 1.91063 0.00042 0.00000 0.00027 0.00024 1.91088 A19 1.91063 -0.00009 0.00000 -0.00037 -0.00039 1.91024 A20 1.91063 0.00101 0.00000 0.00657 0.00658 1.91721 A21 1.91063 -0.00153 0.00000 -0.00960 -0.00960 1.90103 A22 1.91063 -0.00001 0.00000 0.00229 0.00227 1.91291 A23 1.91063 0.00042 0.00000 0.00027 0.00024 1.91088 A24 1.91063 0.00021 0.00000 0.00085 0.00086 1.91150 A25 1.91063 -0.00141 0.00000 -0.00574 -0.00585 1.90479 A26 1.91063 -0.00141 0.00000 -0.00576 -0.00587 1.90476 A27 1.91063 0.01302 0.00000 0.05425 0.05410 1.96473 A28 1.91063 -0.00013 0.00000 -0.00606 -0.00612 1.90452 A29 1.91063 -0.00504 0.00000 -0.01834 -0.01848 1.89215 A30 1.91063 -0.00504 0.00000 -0.01836 -0.01850 1.89213 A31 3.14159 -0.00078 0.00000 -0.01088 -0.01088 3.13071 A32 3.14159 -0.00044 0.00000 -0.00617 -0.00617 3.13542 D1 1.04720 0.00028 0.00000 -0.00143 -0.00134 1.04586 D2 3.14159 0.00085 0.00000 0.00546 0.00557 -3.13603 D3 -1.04720 0.00057 0.00000 0.00202 0.00213 -1.04507 D4 3.14159 -0.00085 0.00000 -0.00559 -0.00570 3.13589 D5 -1.04720 -0.00029 0.00000 0.00130 0.00120 -1.04600 D6 1.04720 -0.00057 0.00000 -0.00214 -0.00224 1.04496 D7 -1.04720 -0.00028 0.00000 -0.00349 -0.00350 -1.05069 D8 1.04720 0.00028 0.00000 0.00340 0.00341 1.05061 D9 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D10 3.14140 0.00063 0.00000 0.00161 0.00163 -3.14015 D11 -1.04739 0.00117 0.00000 0.00818 0.00821 -1.03918 D12 1.04700 0.00069 0.00000 0.00239 0.00244 1.04944 D13 1.04700 0.00086 0.00000 0.01037 0.01034 1.05734 D14 3.14140 0.00139 0.00000 0.01694 0.01691 -3.12487 D15 -1.04739 0.00092 0.00000 0.01116 0.01114 -1.03625 D16 -1.04739 -0.00232 0.00000 -0.02735 -0.02737 -1.07476 D17 1.04700 -0.00178 0.00000 -0.02078 -0.02079 1.02621 D18 3.14140 -0.00226 0.00000 -0.02656 -0.02656 3.11484 D19 1.04526 -0.00116 0.00000 -0.00795 -0.00798 1.03728 D20 3.13965 -0.00062 0.00000 -0.00135 -0.00138 3.13828 D21 -1.04914 -0.00069 0.00000 -0.00217 -0.00221 -1.05135 D22 3.13965 -0.00139 0.00000 -0.01673 -0.01670 3.12295 D23 -1.04914 -0.00085 0.00000 -0.01013 -0.01010 -1.05923 D24 1.04526 -0.00091 0.00000 -0.01094 -0.01093 1.03433 D25 -1.04914 0.00179 0.00000 0.02098 0.02099 -1.02814 D26 1.04526 0.00233 0.00000 0.02757 0.02759 1.07285 D27 3.13965 0.00226 0.00000 0.02676 0.02676 -3.11677 D28 -1.04738 0.00094 0.00000 0.00720 0.00722 -1.04016 D29 1.04701 -0.00094 0.00000 -0.00726 -0.00728 1.03974 D30 3.14141 0.00000 0.00000 -0.00005 -0.00005 3.14136 D31 3.14141 0.00151 0.00000 0.02064 0.02085 -3.12093 D32 -1.04738 -0.00037 0.00000 0.00618 0.00635 -1.04104 D33 1.04701 0.00057 0.00000 0.01339 0.01358 1.06059 D34 1.04701 0.00037 0.00000 -0.00619 -0.00636 1.04066 D35 3.14141 -0.00151 0.00000 -0.02065 -0.02086 3.12055 D36 -1.04738 -0.00057 0.00000 -0.01344 -0.01363 -1.06101 Item Value Threshold Converged? Maximum Force 0.036615 0.000015 NO RMS Force 0.009900 0.000010 NO Maximum Displacement 0.259843 0.000060 NO RMS Displacement 0.064328 0.000040 NO Predicted change in Energy=-1.146047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.261287 -0.652828 0.014020 2 6 0 -0.738991 -2.064330 -0.024050 3 1 0 -1.103926 -2.565995 -0.920551 4 1 0 0.351133 -2.051649 -0.029641 5 1 0 -1.091659 -2.595588 0.858645 6 6 0 -2.770260 -0.683082 0.029379 7 1 0 -3.160166 0.333157 0.055460 8 1 0 -3.132253 -1.190800 -0.864824 9 1 0 -3.103728 -1.223720 0.914317 10 6 0 -0.756571 0.028811 1.262520 11 1 0 0.333553 0.032723 1.258507 12 1 0 -1.125373 1.052560 1.299583 13 1 0 -1.114760 -0.518866 2.133356 14 6 0 -0.755301 0.059374 -1.223445 15 1 0 0.335719 0.049068 -1.221096 16 1 0 -1.115749 -0.464435 -2.110090 17 6 0 -1.208363 1.463181 -1.294629 18 7 0 -1.570847 2.562943 -1.337986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.505517 0.000000 3 H 2.135039 1.090210 0.000000 4 H 2.135066 1.090212 1.781984 0.000000 5 H 2.125202 1.088927 1.779484 1.779486 0.000000 6 C 1.509354 2.456980 2.687824 3.408746 2.676390 7 H 2.140005 3.408277 3.685892 4.245440 3.674422 8 H 2.135953 2.682845 2.451199 3.684097 3.017913 9 H 2.128624 2.679391 3.027813 3.675947 2.435886 10 C 1.509345 2.456992 3.408735 2.687937 2.676354 11 H 2.135941 2.681965 3.683473 2.450356 3.016478 12 H 2.139975 3.408269 4.245397 3.685515 3.674853 13 H 2.128615 2.680310 3.676574 3.029327 2.436841 14 C 1.514785 2.439043 2.665680 2.665668 3.390732 15 H 2.137428 2.656006 3.000243 2.415122 3.654714 16 H 2.137408 2.655781 2.414891 2.999876 3.654557 17 C 2.488545 3.778625 4.047851 4.047994 4.596065 18 N 3.502132 4.881605 5.167037 5.167227 5.627189 6 7 8 9 10 6 C 0.000000 7 H 1.088783 0.000000 8 H 1.090145 1.780491 0.000000 9 H 1.089314 1.778956 1.779674 0.000000 10 C 2.466246 2.706822 3.414222 2.683137 0.000000 11 H 3.414204 3.707244 4.244686 3.675869 1.090139 12 H 2.707678 2.491137 3.707410 3.040356 1.088784 13 H 2.682231 3.037644 3.675712 2.436980 1.089313 14 C 2.486135 2.737505 2.709511 3.425123 2.486154 15 H 3.427366 3.732494 3.700140 4.243792 2.713274 16 H 2.713400 3.083083 2.478827 3.698055 3.427361 17 C 2.966304 2.628541 3.306010 3.961223 2.966572 18 N 3.720881 3.072389 4.092977 4.664913 3.721224 11 12 13 14 15 11 H 0.000000 12 H 1.780511 0.000000 13 H 1.779669 1.778951 0.000000 14 C 2.710425 2.736612 3.425155 0.000000 15 H 2.479658 3.081495 3.698484 1.091071 0.000000 16 H 3.700688 3.731921 4.243795 1.091072 1.777852 17 C 3.307903 2.627820 3.960853 1.476823 2.095069 18 N 4.095185 3.071885 4.664309 2.635544 3.157250 16 17 18 16 H 0.000000 17 C 2.095055 0.000000 18 N 3.157258 1.158772 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): 4.4923366 1.7402688 1.7240861 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6619899913 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.015710 -0.006933 -0.021631 Rot= 0.999951 0.008066 0.002853 0.004940 Ang= 1.13 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393100011 A.U. after 14 cycles NFock= 14 Conv=0.79D-09 -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 7 -0.000535618 -0.001293071 0.001630643 2 6 0.002364065 -0.005598487 -0.000641402 3 1 -0.000882296 0.000896709 -0.000481584 4 1 0.000266135 0.001302865 0.000217416 5 1 -0.000670648 0.000537866 0.000788406 6 6 -0.005288216 0.000328307 -0.000785897 7 1 0.001530088 0.001559186 -0.000119157 8 1 0.001279378 -0.000405770 -0.000776850 9 1 0.001463991 -0.000500312 0.000730093 10 6 0.002249607 0.002986648 0.003830432 11 1 0.000398490 -0.000710990 -0.001318090 12 1 -0.001152429 0.000610052 -0.001757300 13 1 -0.000844758 -0.001321673 -0.000685720 14 6 -0.002483268 0.016765762 -0.005623669 15 1 0.001500399 -0.003107664 0.001357933 16 1 -0.000141773 -0.003691120 0.000348962 17 6 0.001522051 -0.010165273 0.003392831 18 7 -0.000575198 0.001806963 -0.000107045 ------------------------------------------------------------------- Cartesian Forces: Max 0.016765762 RMS 0.003310210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008393829 RMS 0.001628928 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-02 DEPred=-1.15D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6770D-01 Trust test= 9.76D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05022 Eigenvalues --- 0.05044 0.05059 0.05266 0.05358 0.05743 Eigenvalues --- 0.06030 0.06032 0.06037 0.06117 0.06122 Eigenvalues --- 0.06124 0.06309 0.14458 0.14803 0.15652 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.22881 0.26933 0.35519 0.35740 0.35740 Eigenvalues --- 0.36323 0.37123 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38511 1.36552 RFO step: Lambda=-1.24800982D-03 EMin= 7.65814358D-03 Quartic linear search produced a step of 0.06506. Iteration 1 RMS(Cart)= 0.01766036 RMS(Int)= 0.00018709 Iteration 2 RMS(Cart)= 0.00019702 RMS(Int)= 0.00008822 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84501 0.00306 0.00437 0.00883 0.01320 2.85821 R2 2.85227 0.00099 0.00484 0.00265 0.00748 2.85975 R3 2.85225 0.00098 0.00484 0.00263 0.00747 2.85972 R4 2.86253 0.00121 0.00551 0.00328 0.00879 2.87132 R5 2.06020 0.00028 0.00248 0.00065 0.00314 2.06334 R6 2.06020 0.00028 0.00248 0.00066 0.00314 2.06334 R7 2.05777 0.00059 0.00233 0.00156 0.00389 2.06166 R8 2.05750 0.00090 0.00231 0.00245 0.00475 2.06226 R9 2.06008 0.00040 0.00248 0.00100 0.00348 2.06355 R10 2.05851 0.00039 0.00237 0.00098 0.00336 2.06186 R11 2.06006 0.00040 0.00248 0.00100 0.00348 2.06354 R12 2.05750 0.00090 0.00231 0.00244 0.00475 2.06226 R13 2.05850 0.00039 0.00237 0.00099 0.00336 2.06186 R14 2.06183 0.00153 0.00259 0.00422 0.00681 2.06864 R15 2.06183 0.00154 0.00259 0.00423 0.00682 2.06865 R16 2.79079 -0.00839 -0.00777 -0.03074 -0.03851 2.75228 R17 2.18976 0.00190 0.00150 0.00140 0.00290 2.19266 A1 1.90530 0.00021 -0.00035 0.00780 0.00746 1.91275 A2 1.90532 0.00021 -0.00035 0.00781 0.00748 1.91279 A3 1.87996 0.00063 -0.00200 0.00698 0.00504 1.88501 A4 1.91234 0.00037 0.00011 0.00044 0.00039 1.91273 A5 1.93017 -0.00070 0.00127 -0.01121 -0.01001 1.92016 A6 1.93020 -0.00070 0.00127 -0.01122 -0.01001 1.92018 A7 1.91355 -0.00139 0.00019 -0.00909 -0.00894 1.90462 A8 1.91359 -0.00139 0.00019 -0.00910 -0.00894 1.90465 A9 1.90134 -0.00094 -0.00060 -0.00641 -0.00705 1.89429 A10 1.91330 0.00146 0.00017 0.01010 0.01024 1.92354 A11 1.91099 0.00113 0.00002 0.00722 0.00720 1.91819 A12 1.91099 0.00113 0.00002 0.00721 0.00720 1.91819 A13 1.91724 -0.00224 0.00043 -0.01513 -0.01478 1.90246 A14 1.91024 -0.00141 -0.00003 -0.00927 -0.00936 1.90088 A15 1.90103 -0.00167 -0.00062 -0.01067 -0.01137 1.88967 A16 1.91287 0.00178 0.00015 0.01113 0.01120 1.92406 A17 1.91150 0.00194 0.00006 0.01273 0.01270 1.92420 A18 1.91088 0.00159 0.00002 0.01113 0.01109 1.92197 A19 1.91024 -0.00140 -0.00003 -0.00925 -0.00934 1.90090 A20 1.91721 -0.00224 0.00043 -0.01514 -0.01480 1.90241 A21 1.90103 -0.00167 -0.00062 -0.01068 -0.01137 1.88966 A22 1.91291 0.00178 0.00015 0.01114 0.01120 1.92411 A23 1.91088 0.00159 0.00002 0.01114 0.01110 1.92197 A24 1.91150 0.00194 0.00006 0.01273 0.01269 1.92419 A25 1.90479 -0.00254 -0.00038 -0.02042 -0.02108 1.88370 A26 1.90476 -0.00253 -0.00038 -0.02041 -0.02107 1.88369 A27 1.96473 -0.00480 0.00352 -0.01933 -0.01589 1.94884 A28 1.90452 0.00152 -0.00040 0.00040 -0.00051 1.90401 A29 1.89215 0.00430 -0.00120 0.03037 0.02908 1.92123 A30 1.89213 0.00430 -0.00120 0.03039 0.02910 1.92123 A31 3.13071 0.00008 -0.00071 0.00166 0.00096 3.13167 A32 3.13542 0.00004 -0.00040 0.00097 0.00056 3.13598 D1 1.04586 -0.00039 -0.00009 -0.00562 -0.00570 1.04016 D2 -3.13603 -0.00032 0.00036 -0.00452 -0.00415 -3.14018 D3 -1.04507 -0.00035 0.00014 -0.00507 -0.00493 -1.05000 D4 3.13589 0.00032 -0.00037 0.00426 0.00388 3.13977 D5 -1.04600 0.00038 0.00008 0.00536 0.00543 -1.04056 D6 1.04496 0.00035 -0.00015 0.00481 0.00465 1.04961 D7 -1.05069 -0.00003 -0.00023 -0.00068 -0.00091 -1.05160 D8 1.05061 0.00003 0.00022 0.00042 0.00064 1.05125 D9 3.14156 0.00000 0.00000 -0.00013 -0.00013 3.14142 D10 -3.14015 0.00008 0.00011 0.00506 0.00518 -3.13497 D11 -1.03918 0.00000 0.00053 0.00358 0.00413 -1.03505 D12 1.04944 0.00009 0.00016 0.00517 0.00533 1.05478 D13 1.05734 -0.00052 0.00067 -0.00945 -0.00878 1.04856 D14 -3.12487 -0.00060 0.00110 -0.01093 -0.00983 -3.13470 D15 -1.03625 -0.00051 0.00073 -0.00933 -0.00863 -1.04487 D16 -1.07476 0.00056 -0.00178 0.01169 0.00990 -1.06486 D17 1.02621 0.00048 -0.00135 0.01020 0.00885 1.03506 D18 3.11484 0.00057 -0.00173 0.01180 0.01006 3.12489 D19 1.03728 0.00001 -0.00052 -0.00298 -0.00351 1.03376 D20 3.13828 -0.00008 -0.00009 -0.00445 -0.00456 3.13372 D21 -1.05135 -0.00008 -0.00014 -0.00459 -0.00473 -1.05608 D22 3.12295 0.00061 -0.00109 0.01152 0.01043 3.13339 D23 -1.05923 0.00053 -0.00066 0.01004 0.00939 -1.04984 D24 1.03433 0.00052 -0.00071 0.00991 0.00922 1.04354 D25 -1.02814 -0.00047 0.00137 -0.00961 -0.00825 -1.03639 D26 1.07285 -0.00056 0.00180 -0.01109 -0.00929 1.06357 D27 -3.11677 -0.00057 0.00174 -0.01122 -0.00946 -3.12623 D28 -1.04016 0.00058 0.00047 0.01179 0.01213 -1.02802 D29 1.03974 -0.00058 -0.00047 -0.01186 -0.01221 1.02752 D30 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D31 -3.12093 0.00035 0.00136 0.00453 0.00582 -3.11511 D32 -1.04104 -0.00081 0.00041 -0.01911 -0.01853 -1.05956 D33 1.06059 -0.00023 0.00088 -0.00727 -0.00634 1.05425 D34 1.04066 0.00081 -0.00041 0.01905 0.01847 1.05913 D35 3.12055 -0.00035 -0.00136 -0.00459 -0.00587 3.11467 D36 -1.06101 0.00023 -0.00089 0.00725 0.00632 -1.05470 Item Value Threshold Converged? Maximum Force 0.008394 0.000015 NO RMS Force 0.001629 0.000010 NO Maximum Displacement 0.085944 0.000060 NO RMS Displacement 0.017693 0.000040 NO Predicted change in Energy=-6.649797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.259787 -0.655942 0.013370 2 6 0 -0.734986 -2.073955 -0.025118 3 1 0 -1.105980 -2.568425 -0.925142 4 1 0 0.356646 -2.051445 -0.029844 5 1 0 -1.091810 -2.599987 0.861567 6 6 0 -2.772956 -0.674925 0.022252 7 1 0 -3.141097 0.352190 0.043223 8 1 0 -3.125812 -1.184434 -0.876818 9 1 0 -3.103068 -1.212639 0.912404 10 6 0 -0.753714 0.038882 1.258835 11 1 0 0.338179 0.038922 1.245212 12 1 0 -1.131204 1.062720 1.272736 13 1 0 -1.118212 -0.509807 2.128641 14 6 0 -0.755950 0.065054 -1.225579 15 1 0 0.338220 0.034992 -1.211369 16 1 0 -1.117745 -0.480108 -2.103206 17 6 0 -1.217687 1.445682 -1.269181 18 7 0 -1.591867 2.543748 -1.292507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512500 0.000000 3 H 2.135896 1.091870 0.000000 4 H 2.135919 1.091874 1.791117 0.000000 5 H 2.127667 1.090983 1.787044 1.787047 0.000000 6 C 1.513314 2.472418 2.694755 3.419346 2.690087 7 H 2.134608 3.417634 3.689096 4.244645 3.685732 8 H 2.133961 2.689366 2.448977 3.687355 3.027035 9 H 2.125055 2.688610 3.033660 3.682533 2.443866 10 C 1.513299 2.472441 3.419342 2.695007 2.689937 11 H 2.133956 2.688805 3.687044 2.448621 3.025871 12 H 2.134557 3.417622 4.244587 3.688961 3.685924 13 H 2.125034 2.689256 3.682886 3.034948 2.444387 14 C 1.519435 2.452938 2.673573 2.673429 3.401680 15 H 2.128615 2.647001 2.990889 2.397824 3.644882 16 H 2.128611 2.646753 2.397716 2.990277 3.644783 17 C 2.462424 3.764111 4.030372 4.030432 4.574207 18 N 3.471831 4.864535 5.148336 5.148478 5.598938 6 7 8 9 10 6 C 0.000000 7 H 1.091299 0.000000 8 H 1.091986 1.791068 0.000000 9 H 1.091092 1.790422 1.789589 0.000000 10 C 2.473054 2.697308 3.418240 2.684358 0.000000 11 H 3.418241 3.694358 4.242505 3.676866 1.091979 12 H 2.697864 2.460940 3.694421 3.032382 1.091300 13 H 2.683713 3.030523 3.676733 2.431637 1.091092 14 C 2.484544 2.716843 2.701684 3.422343 2.484553 15 H 3.421289 3.712178 3.687607 4.231957 2.700786 16 H 2.700971 3.064936 2.456102 3.684021 3.421284 17 C 2.929783 2.572476 3.272980 3.921816 2.930054 18 N 3.671977 2.997869 4.052793 4.610402 3.672356 11 12 13 14 15 11 H 0.000000 12 H 1.791091 0.000000 13 H 1.789588 1.790415 0.000000 14 C 2.702335 2.716198 3.422352 0.000000 15 H 2.456585 3.063692 3.684246 1.094676 0.000000 16 H 3.687955 3.711803 4.231951 1.094680 1.783405 17 C 3.274426 2.572057 3.921610 1.456446 2.101008 18 N 4.054535 2.997687 4.610076 2.616708 3.166335 16 17 18 16 H 0.000000 17 C 2.101012 0.000000 18 N 3.166343 1.160304 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): 4.4861729 1.7613326 1.7453975 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.2000549386 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.004517 -0.001186 0.008092 Rot= 0.999997 -0.002061 -0.000724 -0.001256 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393698644 A.U. after 13 cycles NFock= 13 Conv=0.59D-09 -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 7 -0.000326307 -0.001575580 0.001443560 2 6 0.000261384 -0.000918313 0.000098361 3 1 0.000169105 0.000627313 0.000780842 4 1 -0.000988131 0.000216389 0.000070518 5 1 0.000202962 0.000561079 -0.000654792 6 6 -0.001365435 -0.000260199 0.000272980 7 1 0.000324383 -0.001074528 0.000022628 8 1 0.000391297 0.000394321 0.000849957 9 1 0.000166274 0.000446916 -0.000801030 10 6 0.000350864 0.000344492 0.001328224 11 1 -0.001010539 -0.000095699 -0.000011753 12 1 0.000375348 -0.001054008 0.000060294 13 1 0.000393913 0.000521954 -0.000665466 14 6 0.001541803 -0.000351074 -0.002309994 15 1 -0.000687310 -0.000622333 -0.000442120 16 1 0.000882630 -0.000066000 0.000519487 17 6 -0.001129481 0.004561594 -0.000787831 18 7 0.000447240 -0.001656325 0.000226136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561594 RMS 0.001003810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003513563 RMS 0.000671920 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= -5.99D-04 DEPred=-6.65D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 8.4853D-01 2.9705D-01 Trust test= 9.00D-01 RLast= 9.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05017 Eigenvalues --- 0.05044 0.05179 0.05330 0.05354 0.05889 Eigenvalues --- 0.06045 0.06137 0.06159 0.06164 0.06200 Eigenvalues --- 0.06236 0.06241 0.14487 0.14714 0.14915 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16144 Eigenvalues --- 0.23599 0.28442 0.35232 0.35740 0.35879 Eigenvalues --- 0.36878 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37897 0.41199 1.37447 RFO step: Lambda=-1.02925341D-04 EMin= 7.65805113D-03 Quartic linear search produced a step of -0.09645. Iteration 1 RMS(Cart)= 0.00476195 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85821 -0.00059 -0.00127 0.00057 -0.00070 2.85751 R2 2.85975 0.00049 -0.00072 0.00237 0.00165 2.86140 R3 2.85972 0.00049 -0.00072 0.00237 0.00165 2.86137 R4 2.87132 0.00351 -0.00085 0.01015 0.00930 2.88061 R5 2.06334 -0.00099 -0.00030 -0.00190 -0.00220 2.06113 R6 2.06334 -0.00098 -0.00030 -0.00190 -0.00220 2.06114 R7 2.06166 -0.00087 -0.00037 -0.00150 -0.00188 2.05978 R8 2.06226 -0.00112 -0.00046 -0.00197 -0.00243 2.05983 R9 2.06355 -0.00101 -0.00034 -0.00191 -0.00224 2.06131 R10 2.06186 -0.00092 -0.00032 -0.00172 -0.00204 2.05982 R11 2.06354 -0.00101 -0.00034 -0.00191 -0.00224 2.06130 R12 2.06226 -0.00112 -0.00046 -0.00196 -0.00242 2.05984 R13 2.06186 -0.00092 -0.00032 -0.00172 -0.00204 2.05982 R14 2.06864 -0.00068 -0.00066 -0.00058 -0.00123 2.06740 R15 2.06865 -0.00068 -0.00066 -0.00057 -0.00123 2.06741 R16 2.75228 0.00299 0.00371 0.00335 0.00707 2.75935 R17 2.19266 -0.00172 -0.00028 -0.00069 -0.00097 2.19169 A1 1.91275 -0.00018 -0.00072 -0.00186 -0.00258 1.91017 A2 1.91279 -0.00017 -0.00072 -0.00185 -0.00257 1.91023 A3 1.88501 -0.00001 -0.00049 0.00040 -0.00009 1.88492 A4 1.91273 0.00002 -0.00004 0.00051 0.00048 1.91321 A5 1.92016 0.00017 0.00097 0.00139 0.00236 1.92252 A6 1.92018 0.00017 0.00097 0.00138 0.00234 1.92253 A7 1.90462 -0.00026 0.00086 -0.00284 -0.00198 1.90264 A8 1.90465 -0.00026 0.00086 -0.00283 -0.00196 1.90268 A9 1.89429 -0.00016 0.00068 -0.00215 -0.00147 1.89282 A10 1.92354 0.00028 -0.00099 0.00341 0.00242 1.92596 A11 1.91819 0.00019 -0.00069 0.00212 0.00143 1.91963 A12 1.91819 0.00019 -0.00069 0.00212 0.00143 1.91963 A13 1.90246 0.00009 0.00143 -0.00170 -0.00027 1.90219 A14 1.90088 -0.00015 0.00090 -0.00244 -0.00153 1.89935 A15 1.88967 0.00017 0.00110 -0.00091 0.00019 1.88986 A16 1.92406 0.00004 -0.00108 0.00209 0.00102 1.92508 A17 1.92420 -0.00010 -0.00122 0.00171 0.00049 1.92469 A18 1.92197 -0.00006 -0.00107 0.00111 0.00005 1.92201 A19 1.90090 -0.00015 0.00090 -0.00244 -0.00154 1.89936 A20 1.90241 0.00009 0.00143 -0.00169 -0.00026 1.90215 A21 1.88966 0.00017 0.00110 -0.00091 0.00020 1.88985 A22 1.92411 0.00004 -0.00108 0.00208 0.00101 1.92511 A23 1.92197 -0.00006 -0.00107 0.00111 0.00004 1.92202 A24 1.92419 -0.00010 -0.00122 0.00171 0.00050 1.92469 A25 1.88370 -0.00017 0.00203 -0.00485 -0.00281 1.88090 A26 1.88369 -0.00017 0.00203 -0.00485 -0.00280 1.88089 A27 1.94884 0.00095 0.00153 0.00253 0.00407 1.95290 A28 1.90401 -0.00050 0.00005 -0.00725 -0.00718 1.89683 A29 1.92123 -0.00007 -0.00280 0.00686 0.00406 1.92529 A30 1.92123 -0.00007 -0.00281 0.00687 0.00407 1.92530 A31 3.13167 -0.00043 -0.00009 -0.00741 -0.00750 3.12417 A32 3.13598 -0.00023 -0.00005 -0.00403 -0.00409 3.13190 D1 1.04016 0.00008 0.00055 0.00041 0.00096 1.04111 D2 -3.14018 0.00011 0.00040 0.00112 0.00152 -3.13865 D3 -1.05000 0.00009 0.00048 0.00077 0.00124 -1.04876 D4 3.13977 -0.00011 -0.00037 -0.00126 -0.00164 3.13814 D5 -1.04056 -0.00008 -0.00052 -0.00055 -0.00107 -1.04163 D6 1.04961 -0.00009 -0.00045 -0.00090 -0.00135 1.04826 D7 -1.05160 -0.00002 0.00009 -0.00043 -0.00034 -1.05194 D8 1.05125 0.00001 -0.00006 0.00029 0.00022 1.05147 D9 3.14142 0.00000 0.00001 -0.00007 -0.00005 3.14137 D10 -3.13497 -0.00009 -0.00050 -0.00054 -0.00104 -3.13602 D11 -1.03505 -0.00007 -0.00040 -0.00048 -0.00088 -1.03594 D12 1.05478 -0.00013 -0.00051 -0.00108 -0.00159 1.05318 D13 1.04856 0.00022 0.00085 0.00256 0.00341 1.05197 D14 -3.13470 0.00024 0.00095 0.00262 0.00357 -3.13113 D15 -1.04487 0.00018 0.00083 0.00203 0.00286 -1.04201 D16 -1.06486 -0.00011 -0.00095 -0.00035 -0.00131 -1.06617 D17 1.03506 -0.00009 -0.00085 -0.00029 -0.00115 1.03391 D18 3.12489 -0.00015 -0.00097 -0.00089 -0.00186 3.12303 D19 1.03376 0.00007 0.00034 0.00100 0.00134 1.03510 D20 3.13372 0.00009 0.00044 0.00105 0.00149 3.13521 D21 -1.05608 0.00013 0.00046 0.00160 0.00205 -1.05403 D22 3.13339 -0.00023 -0.00101 -0.00212 -0.00313 3.13026 D23 -1.04984 -0.00022 -0.00091 -0.00207 -0.00297 -1.05282 D24 1.04354 -0.00018 -0.00089 -0.00152 -0.00241 1.04113 D25 -1.03639 0.00010 0.00080 0.00081 0.00160 -1.03479 D26 1.06357 0.00011 0.00090 0.00086 0.00175 1.06532 D27 -3.12623 0.00015 0.00091 0.00141 0.00232 -3.12392 D28 -1.02802 0.00038 -0.00117 0.00692 0.00575 -1.02227 D29 1.02752 -0.00038 0.00118 -0.00684 -0.00567 1.02186 D30 3.14134 0.00000 0.00000 0.00005 0.00005 3.14139 D31 -3.11511 0.00051 -0.00056 0.00813 0.00757 -3.10754 D32 -1.05956 -0.00026 0.00179 -0.00562 -0.00384 -1.06341 D33 1.05425 0.00012 0.00061 0.00126 0.00187 1.05613 D34 1.05913 0.00026 -0.00178 0.00572 0.00395 1.06307 D35 3.11467 -0.00051 0.00057 -0.00804 -0.00747 3.10720 D36 -1.05470 -0.00012 -0.00061 -0.00115 -0.00176 -1.05645 Item Value Threshold Converged? Maximum Force 0.003514 0.000015 NO RMS Force 0.000672 0.000010 NO Maximum Displacement 0.017653 0.000060 NO RMS Displacement 0.004761 0.000040 NO Predicted change in Energy=-5.834414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260503 -0.654636 0.013775 2 6 0 -0.735997 -2.072370 -0.024420 3 1 0 -1.107914 -2.564729 -0.923807 4 1 0 0.354431 -2.047882 -0.028776 5 1 0 -1.093341 -2.596389 0.862027 6 6 0 -2.774481 -0.677402 0.024304 7 1 0 -3.144445 0.347675 0.046103 8 1 0 -3.125087 -1.187225 -0.874028 9 1 0 -3.102151 -1.216249 0.913350 10 6 0 -0.753749 0.036931 1.261833 11 1 0 0.336936 0.035832 1.246621 12 1 0 -1.130706 1.059558 1.278460 13 1 0 -1.117254 -0.513804 2.129405 14 6 0 -0.754787 0.068304 -1.229314 15 1 0 0.338523 0.031365 -1.215397 16 1 0 -1.112873 -0.482018 -2.104423 17 6 0 -1.214548 1.453347 -1.278522 18 7 0 -1.590882 2.550214 -1.297716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512129 0.000000 3 H 2.133260 1.090705 0.000000 4 H 2.133296 1.090711 1.790716 0.000000 5 H 2.125530 1.089991 1.786173 1.786178 0.000000 6 C 1.514186 2.470572 2.690420 3.416302 2.685242 7 H 2.134224 3.414999 3.683786 4.241041 3.679712 8 H 2.132725 2.685715 2.443150 3.682692 3.021196 9 H 2.125162 2.685339 3.028287 3.677930 2.437774 10 C 1.514171 2.470610 3.416298 2.690758 2.685059 11 H 2.132714 2.685376 3.682563 2.443114 3.020297 12 H 2.134183 3.415006 4.240985 3.683840 3.679778 13 H 2.125146 2.685786 3.678108 3.029355 2.438028 14 C 1.524356 2.456543 2.674116 2.673929 3.404249 15 H 2.130339 2.645509 2.986120 2.394074 3.642940 16 H 2.130342 2.645310 2.394069 2.985502 3.642907 17 C 2.473002 3.772593 4.035112 4.035116 4.582249 18 N 3.478538 4.870358 5.151282 5.151401 5.603531 6 7 8 9 10 6 C 0.000000 7 H 1.090015 0.000000 8 H 1.090800 1.789674 0.000000 9 H 1.090012 1.788789 1.787761 0.000000 10 C 2.474895 2.699998 3.418143 2.684566 0.000000 11 H 3.418140 3.695742 4.240121 3.675065 1.090792 12 H 2.700358 2.465893 3.695780 3.033018 1.090018 13 H 2.684141 3.031798 3.674982 2.431467 1.090011 14 C 2.491345 2.723087 2.705716 3.428003 2.491345 15 H 3.424910 3.717863 3.687558 4.233952 2.707353 16 H 2.707507 3.072530 2.461746 3.688262 3.424903 17 C 2.944629 2.588754 3.284264 3.936253 2.944822 18 N 3.683225 3.011741 4.062234 4.621579 3.683568 11 12 13 14 15 11 H 0.000000 12 H 1.789694 0.000000 13 H 1.787757 1.788786 0.000000 14 C 2.706135 2.722651 3.428005 0.000000 15 H 2.462023 3.071667 3.688387 1.094023 0.000000 16 H 3.687766 3.717617 4.233950 1.094028 1.777774 17 C 3.285240 2.588486 3.936129 1.460187 2.106668 18 N 4.063527 3.011727 4.621437 2.619849 3.173954 16 17 18 16 H 0.000000 17 C 2.106677 0.000000 18 N 3.173909 1.159790 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): 4.4777483 1.7545104 1.7379753 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8575475463 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000305 0.002599 -0.001943 Rot= 1.000000 0.000180 0.000070 0.000118 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393757618 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000385812 -0.000471738 0.000903282 2 6 0.000067451 0.000143904 -0.000195248 3 1 0.000122174 0.000003251 0.000223037 4 1 -0.000223799 -0.000119917 0.000011476 5 1 0.000088492 0.000091987 -0.000197981 6 6 -0.000019440 0.000144475 -0.000127429 7 1 -0.000001880 -0.000241453 -0.000007667 8 1 0.000015363 0.000113783 0.000209963 9 1 0.000023290 0.000126574 -0.000176716 10 6 0.000040074 0.000163945 -0.000088261 11 1 -0.000229947 0.000030576 0.000058402 12 1 0.000119092 -0.000199040 0.000068234 13 1 0.000079910 0.000143530 -0.000144188 14 6 0.000571779 0.000100980 -0.000981923 15 1 -0.000286835 0.000025364 -0.000037643 16 1 0.000112650 0.000168830 0.000207280 17 6 -0.000241577 0.000186427 0.000275176 18 7 0.000149016 -0.000411477 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981923 RMS 0.000260564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651241 RMS 0.000150906 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.90D-05 DEPred=-5.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 8.4853D-01 8.1851D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.04978 Eigenvalues --- 0.05044 0.05186 0.05333 0.05495 0.05857 Eigenvalues --- 0.06094 0.06166 0.06169 0.06218 0.06240 Eigenvalues --- 0.06245 0.06413 0.14489 0.14767 0.15224 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16103 0.16168 Eigenvalues --- 0.23129 0.28663 0.35275 0.35740 0.35808 Eigenvalues --- 0.36599 0.37186 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37592 0.39031 1.36592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.65259178D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01384 -0.01384 Iteration 1 RMS(Cart)= 0.00164465 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85751 -0.00009 -0.00001 -0.00016 -0.00017 2.85734 R2 2.86140 -0.00002 0.00002 0.00017 0.00019 2.86159 R3 2.86137 -0.00002 0.00002 0.00017 0.00019 2.86156 R4 2.88061 0.00057 0.00013 0.00229 0.00242 2.88303 R5 2.06113 -0.00023 -0.00003 -0.00067 -0.00070 2.06043 R6 2.06114 -0.00023 -0.00003 -0.00067 -0.00070 2.06044 R7 2.05978 -0.00023 -0.00003 -0.00068 -0.00070 2.05908 R8 2.05983 -0.00023 -0.00003 -0.00069 -0.00072 2.05911 R9 2.06131 -0.00023 -0.00003 -0.00069 -0.00072 2.06060 R10 2.05982 -0.00021 -0.00003 -0.00063 -0.00066 2.05917 R11 2.06130 -0.00023 -0.00003 -0.00068 -0.00072 2.06058 R12 2.05984 -0.00023 -0.00003 -0.00069 -0.00072 2.05912 R13 2.05982 -0.00021 -0.00003 -0.00063 -0.00066 2.05916 R14 2.06740 -0.00029 -0.00002 -0.00078 -0.00079 2.06661 R15 2.06741 -0.00029 -0.00002 -0.00078 -0.00079 2.06662 R16 2.75935 -0.00019 0.00010 -0.00055 -0.00045 2.75890 R17 2.19169 -0.00044 -0.00001 -0.00034 -0.00035 2.19133 A1 1.91017 0.00005 -0.00004 0.00075 0.00071 1.91088 A2 1.91023 0.00005 -0.00004 0.00075 0.00072 1.91095 A3 1.88492 -0.00001 0.00000 -0.00028 -0.00028 1.88464 A4 1.91321 0.00001 0.00001 0.00023 0.00024 1.91345 A5 1.92252 -0.00004 0.00003 -0.00072 -0.00069 1.92183 A6 1.92253 -0.00004 0.00003 -0.00072 -0.00069 1.92184 A7 1.90264 0.00014 -0.00003 0.00086 0.00083 1.90347 A8 1.90268 0.00014 -0.00003 0.00087 0.00084 1.90352 A9 1.89282 -0.00002 -0.00002 -0.00037 -0.00039 1.89243 A10 1.92596 -0.00011 0.00003 -0.00030 -0.00027 1.92569 A11 1.91963 -0.00007 0.00002 -0.00051 -0.00049 1.91913 A12 1.91963 -0.00007 0.00002 -0.00051 -0.00049 1.91913 A13 1.90219 0.00010 0.00000 0.00064 0.00064 1.90283 A14 1.89935 0.00007 -0.00002 0.00035 0.00033 1.89968 A15 1.88986 0.00003 0.00000 0.00014 0.00014 1.89000 A16 1.92508 -0.00008 0.00001 -0.00034 -0.00033 1.92475 A17 1.92469 -0.00007 0.00001 -0.00043 -0.00043 1.92427 A18 1.92201 -0.00005 0.00000 -0.00033 -0.00033 1.92169 A19 1.89936 0.00007 -0.00002 0.00035 0.00033 1.89969 A20 1.90215 0.00010 0.00000 0.00064 0.00064 1.90279 A21 1.88985 0.00003 0.00000 0.00014 0.00014 1.89000 A22 1.92511 -0.00008 0.00001 -0.00035 -0.00034 1.92478 A23 1.92202 -0.00005 0.00000 -0.00033 -0.00033 1.92169 A24 1.92469 -0.00007 0.00001 -0.00042 -0.00042 1.92427 A25 1.88090 0.00016 -0.00004 0.00072 0.00068 1.88158 A26 1.88089 0.00016 -0.00004 0.00072 0.00068 1.88158 A27 1.95290 -0.00065 0.00006 -0.00277 -0.00272 1.95019 A28 1.89683 -0.00004 -0.00010 -0.00009 -0.00019 1.89664 A29 1.92529 0.00019 0.00006 0.00075 0.00080 1.92609 A30 1.92530 0.00019 0.00006 0.00073 0.00079 1.92608 A31 3.12417 0.00002 -0.00010 -0.00002 -0.00012 3.12405 A32 3.13190 0.00000 -0.00006 -0.00015 -0.00021 3.13169 D1 1.04111 -0.00005 0.00001 -0.00092 -0.00091 1.04020 D2 -3.13865 -0.00002 0.00002 -0.00025 -0.00023 -3.13889 D3 -1.04876 -0.00003 0.00002 -0.00059 -0.00057 -1.04933 D4 3.13814 0.00002 -0.00002 0.00028 0.00026 3.13840 D5 -1.04163 0.00005 -0.00001 0.00095 0.00094 -1.04069 D6 1.04826 0.00003 -0.00002 0.00062 0.00060 1.04887 D7 -1.05194 -0.00002 0.00000 -0.00032 -0.00032 -1.05227 D8 1.05147 0.00002 0.00000 0.00035 0.00035 1.05183 D9 3.14137 0.00000 0.00000 0.00002 0.00002 3.14139 D10 -3.13602 0.00003 -0.00001 0.00119 0.00117 -3.13484 D11 -1.03594 0.00004 -0.00001 0.00136 0.00135 -1.03458 D12 1.05318 0.00004 -0.00002 0.00125 0.00123 1.05441 D13 1.05197 -0.00006 0.00005 -0.00034 -0.00030 1.05168 D14 -3.13113 -0.00005 0.00005 -0.00017 -0.00012 -3.13125 D15 -1.04201 -0.00005 0.00004 -0.00028 -0.00024 -1.04225 D16 -1.06617 0.00002 -0.00002 0.00086 0.00085 -1.06532 D17 1.03391 0.00003 -0.00002 0.00104 0.00103 1.03494 D18 3.12303 0.00003 -0.00003 0.00093 0.00091 3.12394 D19 1.03510 -0.00004 0.00002 -0.00108 -0.00106 1.03404 D20 3.13521 -0.00003 0.00002 -0.00091 -0.00089 3.13432 D21 -1.05403 -0.00004 0.00003 -0.00097 -0.00094 -1.05497 D22 3.13026 0.00005 -0.00004 0.00045 0.00041 3.13067 D23 -1.05282 0.00006 -0.00004 0.00062 0.00057 -1.05224 D24 1.04113 0.00005 -0.00003 0.00056 0.00053 1.04166 D25 -1.03479 -0.00003 0.00002 -0.00076 -0.00074 -1.03553 D26 1.06532 -0.00002 0.00002 -0.00059 -0.00057 1.06475 D27 -3.12392 -0.00003 0.00003 -0.00065 -0.00062 -3.12454 D28 -1.02227 -0.00006 0.00008 -0.00027 -0.00020 -1.02246 D29 1.02186 0.00006 -0.00008 0.00037 0.00029 1.02215 D30 3.14139 0.00000 0.00000 0.00004 0.00004 3.14143 D31 -3.10754 -0.00008 0.00010 -0.00059 -0.00049 -3.10803 D32 -1.06341 0.00004 -0.00005 0.00005 0.00000 -1.06341 D33 1.05613 -0.00002 0.00003 -0.00028 -0.00026 1.05587 D34 1.06307 -0.00004 0.00005 0.00005 0.00011 1.06318 D35 3.10720 0.00008 -0.00010 0.00070 0.00060 3.10780 D36 -1.05645 0.00002 -0.00002 0.00036 0.00034 -1.05611 Item Value Threshold Converged? Maximum Force 0.000651 0.000015 NO RMS Force 0.000151 0.000010 NO Maximum Displacement 0.009090 0.000060 NO RMS Displacement 0.001645 0.000040 NO Predicted change in Energy=-3.703669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260388 -0.655209 0.013898 2 6 0 -0.735902 -2.072853 -0.024298 3 1 0 -1.107520 -2.565908 -0.922975 4 1 0 0.354176 -2.049290 -0.028311 5 1 0 -1.093335 -2.596351 0.861964 6 6 0 -2.774488 -0.676888 0.023616 7 1 0 -3.144260 0.347879 0.044210 8 1 0 -3.125177 -1.187266 -0.873907 9 1 0 -3.103073 -1.214391 0.912711 10 6 0 -0.753461 0.037572 1.261334 11 1 0 0.336852 0.036097 1.246620 12 1 0 -1.129601 1.060103 1.277421 13 1 0 -1.117085 -0.511791 2.129287 14 6 0 -0.754052 0.067987 -1.230359 15 1 0 0.338858 0.031474 -1.216890 16 1 0 -1.111919 -0.481613 -2.105487 17 6 0 -1.215425 1.452347 -1.276454 18 7 0 -1.593031 2.548623 -1.292905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512038 0.000000 3 H 2.133511 1.090333 0.000000 4 H 2.133555 1.090340 1.789937 0.000000 5 H 2.124890 1.089619 1.785255 1.785260 0.000000 6 C 1.514287 2.471203 2.691322 3.416829 2.685785 7 H 2.134497 3.415380 3.684278 4.241548 3.680150 8 H 2.132773 2.686026 2.444177 3.682936 3.021118 9 H 2.125097 2.686715 3.029616 3.679014 2.439556 10 C 1.514271 2.471245 3.416822 2.691660 2.685622 11 H 2.132764 2.685833 3.682904 2.444297 3.020460 12 H 2.134454 3.415389 4.241484 3.684407 3.680160 13 H 2.125083 2.687031 3.679102 3.030468 2.439685 14 C 1.525635 2.457256 2.675224 2.675060 3.404648 15 H 2.131656 2.646805 2.987438 2.396358 3.643937 16 H 2.131659 2.646655 2.396380 2.986922 3.643930 17 C 2.471603 3.771587 4.035215 4.035216 4.580360 18 N 3.476050 4.868477 5.150824 5.150885 5.600350 6 7 8 9 10 6 C 0.000000 7 H 1.089634 0.000000 8 H 1.090421 1.788846 0.000000 9 H 1.089664 1.787926 1.786961 0.000000 10 C 2.475267 2.700666 3.418263 2.685075 0.000000 11 H 3.418263 3.696098 4.240153 3.675364 1.090414 12 H 2.700892 2.467169 3.696107 3.033303 1.089637 13 H 2.684789 3.032494 3.675306 2.432663 1.089663 14 C 2.491877 2.723226 2.706465 3.428577 2.491878 15 H 3.425427 3.717874 3.688157 4.234887 2.708282 16 H 2.708385 3.072403 2.463320 3.689333 3.425423 17 C 2.941853 2.585422 3.282796 3.932830 2.942000 18 N 3.678721 3.006237 4.059544 4.615761 3.678912 11 12 13 14 15 11 H 0.000000 12 H 1.788861 0.000000 13 H 1.786957 1.787927 0.000000 14 C 2.706753 2.722920 3.428579 0.000000 15 H 2.463516 3.071813 3.689418 1.093602 0.000000 16 H 3.688304 3.717697 4.234884 1.093608 1.776968 17 C 3.283479 2.585247 3.932758 1.459946 2.106709 18 N 4.060349 3.006167 4.615632 2.619419 3.173958 16 17 18 16 H 0.000000 17 C 2.106705 0.000000 18 N 3.173970 1.159603 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): 4.4759534 1.7562807 1.7396140 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8941167934 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000331 -0.000200 0.000713 Rot= 1.000000 -0.000212 -0.000070 -0.000118 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761494 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -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 7 -0.000120675 -0.000216202 0.000322081 2 6 -0.000084715 0.000231315 0.000003779 3 1 -0.000008748 -0.000014766 -0.000017608 4 1 0.000024255 -0.000002849 0.000003587 5 1 0.000002638 -0.000052797 0.000025322 6 6 0.000172561 0.000019536 -0.000055493 7 1 -0.000000102 0.000019788 0.000005896 8 1 -0.000008366 -0.000018641 -0.000019095 9 1 -0.000002912 -0.000015139 0.000037717 10 6 -0.000022859 -0.000049680 -0.000173305 11 1 0.000027416 -0.000004010 0.000001929 12 1 -0.000014646 0.000014068 -0.000002200 13 1 -0.000020987 -0.000023569 0.000025151 14 6 0.000145392 0.000089475 -0.000291363 15 1 -0.000029845 0.000018206 0.000070630 16 1 -0.000056829 0.000007937 0.000054528 17 6 0.000003303 -0.000012211 0.000008335 18 7 -0.000004881 0.000009539 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322081 RMS 0.000089152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201100 RMS 0.000042862 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.88D-06 DEPred=-3.70D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-03 DXNew= 8.4853D-01 1.9821D-02 Trust test= 1.05D+00 RLast= 6.61D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00763 0.00766 0.00766 0.00766 0.04948 Eigenvalues --- 0.05044 0.05161 0.05335 0.05483 0.05872 Eigenvalues --- 0.06121 0.06161 0.06164 0.06217 0.06237 Eigenvalues --- 0.06244 0.06423 0.14489 0.14769 0.14993 Eigenvalues --- 0.15674 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16094 0.16295 Eigenvalues --- 0.22031 0.27963 0.33932 0.35488 0.35740 Eigenvalues --- 0.37148 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37397 Eigenvalues --- 0.38572 0.41881 1.36940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.95176954D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04784 -0.04327 -0.00457 Iteration 1 RMS(Cart)= 0.00023302 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85734 -0.00017 -0.00001 -0.00050 -0.00051 2.85683 R2 2.86159 -0.00016 0.00002 -0.00044 -0.00042 2.86116 R3 2.86156 -0.00016 0.00002 -0.00044 -0.00042 2.86114 R4 2.88303 0.00020 0.00016 0.00072 0.00088 2.88391 R5 2.06043 0.00002 -0.00004 0.00005 0.00000 2.06043 R6 2.06044 0.00002 -0.00004 0.00005 0.00000 2.06045 R7 2.05908 0.00005 -0.00004 0.00011 0.00006 2.05914 R8 2.05911 0.00002 -0.00005 0.00003 -0.00002 2.05909 R9 2.06060 0.00003 -0.00004 0.00005 0.00001 2.06061 R10 2.05917 0.00004 -0.00004 0.00009 0.00005 2.05922 R11 2.06058 0.00003 -0.00004 0.00006 0.00001 2.06059 R12 2.05912 0.00002 -0.00005 0.00003 -0.00002 2.05910 R13 2.05916 0.00004 -0.00004 0.00009 0.00005 2.05921 R14 2.06661 -0.00003 -0.00004 -0.00010 -0.00015 2.06646 R15 2.06662 -0.00003 -0.00004 -0.00010 -0.00014 2.06647 R16 2.75890 0.00000 0.00001 -0.00002 -0.00001 2.75889 R17 2.19133 0.00001 -0.00002 0.00000 -0.00002 2.19131 A1 1.91088 0.00000 0.00002 0.00006 0.00009 1.91097 A2 1.91095 0.00000 0.00002 0.00006 0.00008 1.91103 A3 1.88464 0.00000 -0.00001 -0.00005 -0.00006 1.88457 A4 1.91345 0.00001 0.00001 0.00016 0.00018 1.91363 A5 1.92183 -0.00001 -0.00002 -0.00012 -0.00014 1.92168 A6 1.92184 -0.00001 -0.00002 -0.00012 -0.00014 1.92170 A7 1.90347 0.00000 0.00003 -0.00002 0.00001 1.90348 A8 1.90352 0.00000 0.00003 -0.00002 0.00001 1.90353 A9 1.89243 0.00006 -0.00003 0.00037 0.00034 1.89277 A10 1.92569 0.00000 0.00000 -0.00006 -0.00006 1.92563 A11 1.91913 -0.00002 -0.00002 -0.00013 -0.00015 1.91899 A12 1.91913 -0.00002 -0.00002 -0.00013 -0.00015 1.91898 A13 1.90283 -0.00001 0.00003 -0.00003 0.00000 1.90283 A14 1.89968 0.00001 0.00001 0.00006 0.00007 1.89975 A15 1.89000 -0.00001 0.00001 -0.00012 -0.00011 1.88989 A16 1.92475 0.00001 -0.00001 0.00009 0.00008 1.92483 A17 1.92427 0.00000 -0.00002 -0.00003 -0.00005 1.92422 A18 1.92169 0.00000 -0.00002 0.00002 0.00001 1.92169 A19 1.89969 0.00001 0.00001 0.00006 0.00007 1.89977 A20 1.90279 -0.00001 0.00003 -0.00003 0.00000 1.90279 A21 1.89000 -0.00002 0.00001 -0.00012 -0.00011 1.88989 A22 1.92478 0.00001 -0.00001 0.00008 0.00007 1.92485 A23 1.92169 0.00000 -0.00002 0.00002 0.00001 1.92170 A24 1.92427 0.00001 -0.00002 -0.00002 -0.00004 1.92423 A25 1.88158 -0.00006 0.00002 -0.00035 -0.00033 1.88125 A26 1.88158 -0.00006 0.00002 -0.00035 -0.00033 1.88125 A27 1.95019 0.00000 -0.00011 -0.00014 -0.00025 1.94994 A28 1.89664 0.00008 -0.00004 0.00071 0.00067 1.89731 A29 1.92609 0.00002 0.00006 0.00006 0.00012 1.92621 A30 1.92608 0.00002 0.00006 0.00007 0.00013 1.92621 A31 3.12405 0.00000 -0.00004 -0.00011 -0.00015 3.12390 A32 3.13169 0.00000 -0.00003 0.00000 -0.00003 3.13165 D1 1.04020 0.00000 -0.00004 -0.00005 -0.00009 1.04011 D2 -3.13889 -0.00001 0.00000 -0.00015 -0.00015 -3.13904 D3 -1.04933 -0.00001 -0.00002 -0.00010 -0.00012 -1.04945 D4 3.13840 0.00001 0.00000 0.00023 0.00023 3.13863 D5 -1.04069 0.00000 0.00004 0.00013 0.00017 -1.04052 D6 1.04887 0.00001 0.00002 0.00018 0.00020 1.04907 D7 -1.05227 0.00000 -0.00002 0.00009 0.00007 -1.05219 D8 1.05183 0.00000 0.00002 -0.00001 0.00001 1.05184 D9 3.14139 0.00000 0.00000 0.00004 0.00004 3.14143 D10 -3.13484 0.00000 0.00005 0.00026 0.00031 -3.13453 D11 -1.03458 0.00001 0.00006 0.00039 0.00045 -1.03414 D12 1.05441 0.00001 0.00005 0.00038 0.00043 1.05485 D13 1.05168 -0.00001 0.00000 0.00004 0.00005 1.05172 D14 -3.13125 0.00000 0.00001 0.00017 0.00018 -3.13106 D15 -1.04225 0.00000 0.00000 0.00017 0.00017 -1.04208 D16 -1.06532 0.00000 0.00003 0.00016 0.00020 -1.06512 D17 1.03494 0.00001 0.00004 0.00029 0.00034 1.03528 D18 3.12394 0.00001 0.00003 0.00029 0.00032 3.12426 D19 1.03404 -0.00001 -0.00004 -0.00022 -0.00026 1.03378 D20 3.13432 0.00000 -0.00004 -0.00010 -0.00013 3.13419 D21 -1.05497 -0.00001 -0.00004 -0.00021 -0.00025 -1.05521 D22 3.13067 0.00000 0.00001 0.00000 0.00001 3.13067 D23 -1.05224 0.00001 0.00001 0.00012 0.00014 -1.05211 D24 1.04166 0.00000 0.00001 0.00001 0.00002 1.04168 D25 -1.03553 -0.00001 -0.00003 -0.00012 -0.00015 -1.03568 D26 1.06475 0.00000 -0.00002 0.00000 -0.00002 1.06473 D27 -3.12454 -0.00001 -0.00002 -0.00011 -0.00013 -3.12467 D28 -1.02246 -0.00002 0.00002 -0.00019 -0.00017 -1.02264 D29 1.02215 0.00002 -0.00001 0.00028 0.00027 1.02242 D30 3.14143 0.00000 0.00000 0.00005 0.00005 3.14148 D31 -3.10803 -0.00001 0.00001 -0.00017 -0.00016 -3.10818 D32 -1.06341 0.00002 -0.00002 0.00030 0.00028 -1.06312 D33 1.05587 0.00000 0.00000 0.00008 0.00007 1.05594 D34 1.06318 -0.00002 0.00002 -0.00022 -0.00019 1.06299 D35 3.10780 0.00001 -0.00001 0.00025 0.00025 3.10804 D36 -1.05611 0.00000 0.00001 0.00003 0.00003 -1.05608 Item Value Threshold Converged? Maximum Force 0.000201 0.000015 NO RMS Force 0.000043 0.000010 NO Maximum Displacement 0.000809 0.000060 NO RMS Displacement 0.000233 0.000040 NO Predicted change in Energy=-3.011941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260444 -0.655325 0.014047 2 6 0 -0.736026 -2.072704 -0.024182 3 1 0 -1.107578 -2.565730 -0.922905 4 1 0 0.354053 -2.049128 -0.028193 5 1 0 -1.093310 -2.596568 0.861965 6 6 0 -2.774324 -0.676895 0.023550 7 1 0 -3.144026 0.347893 0.043853 8 1 0 -3.124991 -1.187570 -0.873819 9 1 0 -3.102970 -1.214093 0.912839 10 6 0 -0.753471 0.037510 1.261163 11 1 0 0.336849 0.035907 1.246503 12 1 0 -1.129562 1.060050 1.277133 13 1 0 -1.117215 -0.511739 2.129171 14 6 0 -0.753933 0.068052 -1.230605 15 1 0 0.338893 0.031502 -1.216726 16 1 0 -1.112168 -0.481612 -2.105446 17 6 0 -1.215401 1.452384 -1.276394 18 7 0 -1.593205 2.548585 -1.292477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511767 0.000000 3 H 2.133283 1.090334 0.000000 4 H 2.133325 1.090341 1.789903 0.000000 5 H 2.124929 1.089652 1.785194 1.785198 0.000000 6 C 1.514063 2.470874 2.691007 3.416496 2.685869 7 H 2.134295 3.415023 3.683876 4.241163 3.680299 8 H 2.132634 2.685610 2.443704 3.682542 3.020919 9 H 2.124841 2.686568 3.029599 3.678836 2.439787 10 C 1.514048 2.470914 3.416490 2.691302 2.685743 11 H 2.132626 2.685506 3.682556 2.443874 3.020455 12 H 2.134251 3.415031 4.241100 3.684017 3.680290 13 H 2.124825 2.686791 3.678878 3.030250 2.439856 14 C 1.526102 2.457359 2.675174 2.675048 3.405030 15 H 2.131763 2.646752 2.987344 2.396219 3.644024 16 H 2.131763 2.646643 2.396241 2.986954 3.644026 17 C 2.471781 3.771483 4.035074 4.035069 4.580557 18 N 3.476029 4.868228 5.150596 5.150650 5.600368 6 7 8 9 10 6 C 0.000000 7 H 1.089625 0.000000 8 H 1.090426 1.788892 0.000000 9 H 1.089690 1.787910 1.786991 0.000000 10 C 2.475057 2.700543 3.418052 2.684769 0.000000 11 H 3.418055 3.695969 4.239929 3.675076 1.090419 12 H 2.700683 2.467024 3.695961 3.032948 1.089628 13 H 2.684571 3.032404 3.675032 2.432280 1.089689 14 C 2.491954 2.723068 2.706622 3.428735 2.491955 15 H 3.425234 3.717511 3.688118 4.234734 2.707993 16 H 2.708048 3.071809 2.463075 3.689155 3.425231 17 C 2.941755 2.585062 3.282980 3.932652 2.941843 18 N 3.678409 3.005639 4.059618 4.615252 3.678550 11 12 13 14 15 11 H 0.000000 12 H 1.788901 0.000000 13 H 1.786987 1.787915 0.000000 14 C 2.706825 2.722849 3.428735 0.000000 15 H 2.463234 3.071417 3.689226 1.093525 0.000000 16 H 3.688230 3.717374 4.234727 1.093531 1.777270 17 C 3.283427 2.584916 3.932593 1.459940 2.106727 18 N 4.060182 3.005595 4.615173 2.619398 3.174027 16 17 18 16 H 0.000000 17 C 2.106734 0.000000 18 N 3.174021 1.159590 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): 4.4764988 1.7564225 1.7397397 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9048764708 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000015 0.000011 0.000052 Rot= 1.000000 -0.000019 -0.000004 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761893 A.U. after 8 cycles NFock= 8 Conv=0.92D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000043536 -0.000085321 0.000120724 2 6 -0.000031697 0.000112501 -0.000013246 3 1 -0.000003730 -0.000020353 -0.000019304 4 1 0.000026585 -0.000009565 0.000000186 5 1 -0.000005646 -0.000020549 0.000019990 6 6 0.000097012 0.000007124 -0.000012245 7 1 -0.000013972 0.000021359 0.000002596 8 1 -0.000011788 -0.000013034 -0.000015000 9 1 -0.000016714 -0.000010265 0.000020413 10 6 -0.000026333 -0.000036801 -0.000086617 11 1 0.000022410 0.000000288 0.000005383 12 1 -0.000008043 0.000023185 0.000007029 13 1 -0.000005153 -0.000007444 0.000026600 14 6 0.000036536 0.000047688 -0.000085764 15 1 0.000008843 0.000007249 0.000027808 16 1 -0.000029850 -0.000005096 0.000004550 17 6 0.000017259 -0.000052385 -0.000000054 18 7 -0.000012185 0.000041418 -0.000003050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120724 RMS 0.000038703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071291 RMS 0.000017964 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.99D-07 DEPred=-3.01D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.01D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00757 0.00766 0.00766 0.00766 0.04894 Eigenvalues --- 0.05041 0.05048 0.05337 0.05431 0.05876 Eigenvalues --- 0.06081 0.06126 0.06161 0.06211 0.06215 Eigenvalues --- 0.06238 0.06247 0.12683 0.14489 0.14822 Eigenvalues --- 0.15433 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.16110 0.17047 Eigenvalues --- 0.22317 0.26724 0.32534 0.35375 0.35740 Eigenvalues --- 0.37101 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37280 0.37357 Eigenvalues --- 0.37921 0.40138 1.37505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.01345646D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51551 -0.53141 0.00907 0.00684 Iteration 1 RMS(Cart)= 0.00013463 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85683 -0.00006 -0.00026 -0.00006 -0.00032 2.85650 R2 2.86116 -0.00005 -0.00023 -0.00003 -0.00026 2.86091 R3 2.86114 -0.00005 -0.00023 -0.00003 -0.00026 2.86088 R4 2.88391 0.00007 0.00035 0.00013 0.00048 2.88440 R5 2.06043 0.00003 0.00003 0.00004 0.00007 2.06050 R6 2.06045 0.00003 0.00003 0.00004 0.00007 2.06052 R7 2.05914 0.00003 0.00006 0.00003 0.00008 2.05923 R8 2.05909 0.00002 0.00002 0.00004 0.00006 2.05915 R9 2.06061 0.00002 0.00003 0.00002 0.00005 2.06066 R10 2.05922 0.00003 0.00005 0.00003 0.00008 2.05929 R11 2.06059 0.00002 0.00003 0.00002 0.00005 2.06065 R12 2.05910 0.00002 0.00002 0.00004 0.00006 2.05916 R13 2.05921 0.00003 0.00005 0.00003 0.00008 2.05929 R14 2.06646 0.00001 -0.00005 0.00004 -0.00001 2.06645 R15 2.06647 0.00001 -0.00005 0.00004 -0.00001 2.06646 R16 2.75889 -0.00001 -0.00005 0.00000 -0.00004 2.75884 R17 2.19131 0.00004 0.00000 0.00003 0.00003 2.19134 A1 1.91097 0.00000 0.00005 0.00006 0.00011 1.91108 A2 1.91103 0.00000 0.00005 0.00006 0.00010 1.91114 A3 1.88457 -0.00001 -0.00003 -0.00013 -0.00015 1.88442 A4 1.91363 0.00000 0.00008 -0.00001 0.00007 1.91370 A5 1.92168 0.00000 -0.00008 0.00001 -0.00007 1.92161 A6 1.92170 0.00000 -0.00008 0.00002 -0.00006 1.92164 A7 1.90348 0.00001 0.00001 0.00012 0.00013 1.90361 A8 1.90353 0.00001 0.00000 0.00012 0.00013 1.90366 A9 1.89277 0.00001 0.00019 -0.00011 0.00008 1.89285 A10 1.92563 -0.00001 -0.00004 -0.00006 -0.00010 1.92553 A11 1.91899 -0.00001 -0.00008 -0.00004 -0.00012 1.91887 A12 1.91898 -0.00001 -0.00008 -0.00004 -0.00012 1.91887 A13 1.90283 0.00001 -0.00001 0.00009 0.00008 1.90291 A14 1.89975 0.00000 0.00004 0.00002 0.00006 1.89981 A15 1.88989 0.00001 -0.00006 0.00015 0.00009 1.88998 A16 1.92483 0.00000 0.00004 -0.00006 -0.00002 1.92480 A17 1.92422 -0.00001 -0.00002 -0.00009 -0.00011 1.92411 A18 1.92169 -0.00001 0.00001 -0.00010 -0.00009 1.92161 A19 1.89977 0.00000 0.00004 0.00002 0.00006 1.89983 A20 1.90279 0.00001 -0.00001 0.00009 0.00008 1.90287 A21 1.88989 0.00001 -0.00006 0.00015 0.00009 1.88997 A22 1.92485 0.00000 0.00003 -0.00006 -0.00003 1.92482 A23 1.92170 -0.00001 0.00001 -0.00010 -0.00009 1.92161 A24 1.92423 -0.00001 -0.00002 -0.00009 -0.00010 1.92412 A25 1.88125 -0.00003 -0.00016 -0.00007 -0.00023 1.88102 A26 1.88125 -0.00003 -0.00016 -0.00007 -0.00023 1.88102 A27 1.94994 0.00002 -0.00011 0.00008 -0.00003 1.94991 A28 1.89731 0.00003 0.00040 0.00004 0.00044 1.89774 A29 1.92621 0.00000 0.00002 0.00001 0.00003 1.92624 A30 1.92621 0.00000 0.00003 -0.00001 0.00002 1.92623 A31 3.12390 0.00001 -0.00003 0.00017 0.00015 3.12405 A32 3.13165 0.00000 0.00001 0.00003 0.00004 3.13170 D1 1.04011 0.00000 -0.00004 -0.00002 -0.00006 1.04005 D2 -3.13904 0.00000 -0.00008 0.00005 -0.00003 -3.13907 D3 -1.04945 0.00000 -0.00006 0.00002 -0.00005 -1.04950 D4 3.13863 0.00000 0.00013 0.00003 0.00016 3.13879 D5 -1.04052 0.00000 0.00008 0.00011 0.00019 -1.04033 D6 1.04907 0.00000 0.00010 0.00007 0.00017 1.04924 D7 -1.05219 0.00000 0.00005 0.00001 0.00005 -1.05214 D8 1.05184 0.00000 0.00000 0.00009 0.00008 1.05193 D9 3.14143 0.00000 0.00002 0.00005 0.00007 3.14150 D10 -3.13453 0.00000 0.00015 0.00016 0.00030 -3.13423 D11 -1.03414 0.00001 0.00022 0.00014 0.00036 -1.03378 D12 1.05485 0.00001 0.00022 0.00012 0.00034 1.05518 D13 1.05172 0.00000 0.00001 0.00006 0.00006 1.05179 D14 -3.13106 0.00000 0.00007 0.00005 0.00012 -3.13095 D15 -1.04208 0.00000 0.00007 0.00003 0.00010 -1.04199 D16 -1.06512 0.00000 0.00010 0.00004 0.00014 -1.06498 D17 1.03528 0.00000 0.00016 0.00003 0.00019 1.03547 D18 3.12426 0.00000 0.00016 0.00001 0.00017 3.12443 D19 1.03378 -0.00001 -0.00013 -0.00005 -0.00018 1.03361 D20 3.13419 0.00000 -0.00006 -0.00006 -0.00013 3.13406 D21 -1.05521 0.00000 -0.00013 -0.00003 -0.00015 -1.05537 D22 3.13067 0.00000 0.00002 0.00005 0.00007 3.13074 D23 -1.05211 0.00000 0.00008 0.00003 0.00011 -1.05199 D24 1.04168 0.00000 0.00002 0.00007 0.00009 1.04177 D25 -1.03568 0.00000 -0.00008 0.00006 -0.00001 -1.03569 D26 1.06473 0.00000 -0.00001 0.00005 0.00003 1.06476 D27 -3.12467 0.00000 -0.00007 0.00008 0.00001 -3.12466 D28 -1.02264 0.00000 -0.00013 0.00004 -0.00009 -1.02273 D29 1.02242 0.00001 0.00017 0.00001 0.00019 1.02260 D30 3.14148 0.00000 0.00003 0.00001 0.00004 3.14152 D31 -3.10818 -0.00001 -0.00012 0.00004 -0.00008 -3.10827 D32 -1.06312 0.00000 0.00017 0.00002 0.00019 -1.06293 D33 1.05594 0.00000 0.00003 0.00002 0.00004 1.05598 D34 1.06299 0.00000 -0.00013 0.00004 -0.00009 1.06290 D35 3.10804 0.00001 0.00017 0.00001 0.00018 3.10823 D36 -1.05608 0.00000 0.00002 0.00001 0.00004 -1.05604 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.000476 0.000060 NO RMS Displacement 0.000135 0.000040 NO Predicted change in Energy=-7.663676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260504 -0.655400 0.014177 2 6 0 -0.736034 -2.072574 -0.024237 3 1 0 -1.107492 -2.565643 -0.923021 4 1 0 0.354084 -2.049052 -0.028212 5 1 0 -1.093264 -2.596686 0.861840 6 6 0 -2.774249 -0.676922 0.023589 7 1 0 -3.144014 0.347882 0.043717 8 1 0 -3.124945 -1.187772 -0.873703 9 1 0 -3.103072 -1.213953 0.912964 10 6 0 -0.753528 0.037447 1.261120 11 1 0 0.336821 0.035864 1.246481 12 1 0 -1.129617 1.060022 1.277139 13 1 0 -1.117200 -0.511713 2.129265 14 6 0 -0.753912 0.068089 -1.230691 15 1 0 0.338902 0.031494 -1.216554 16 1 0 -1.112420 -0.481637 -2.105374 17 6 0 -1.215353 1.452408 -1.276426 18 7 0 -1.593031 2.548666 -1.292600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511597 0.000000 3 H 2.133256 1.090372 0.000000 4 H 2.133297 1.090379 1.789903 0.000000 5 H 2.124875 1.089697 1.785188 1.785192 0.000000 6 C 1.513927 2.470718 2.690988 3.416414 2.685864 7 H 2.134258 3.414907 3.683834 4.241126 3.680405 8 H 2.132579 2.685398 2.443579 3.682431 3.020741 9 H 2.124819 2.686715 3.029892 3.679011 2.440059 10 C 1.513911 2.470756 3.416407 2.691219 2.685796 11 H 2.132572 2.685377 3.682474 2.443771 3.020499 12 H 2.134215 3.414914 4.241065 3.683972 3.680395 13 H 2.124801 2.686847 3.679018 3.030313 2.440093 14 C 1.526358 2.457293 2.675111 2.675051 3.405124 15 H 2.131812 2.646546 2.987195 2.396050 3.643919 16 H 2.131812 2.646484 2.396051 2.986976 3.643920 17 C 2.471952 3.771368 4.035004 4.035020 4.580638 18 N 3.476244 4.868166 5.150581 5.150625 5.600537 6 7 8 9 10 6 C 0.000000 7 H 1.089658 0.000000 8 H 1.090454 1.788927 0.000000 9 H 1.089732 1.787903 1.786993 0.000000 10 C 2.474898 2.700530 3.417931 2.684692 0.000000 11 H 3.417935 3.695972 4.239846 3.675070 1.090448 12 H 2.700587 2.467036 3.695948 3.032838 1.089660 13 H 2.684581 3.032555 3.675040 2.432327 1.089730 14 C 2.491991 2.723047 2.706737 3.428912 2.492000 15 H 3.425130 3.717403 3.688143 4.234757 2.707823 16 H 2.707821 3.071493 2.462904 3.689085 3.425133 17 C 2.941809 2.585051 3.283181 3.932733 2.941859 18 N 3.678592 3.005784 4.059951 4.615413 3.678650 11 12 13 14 15 11 H 0.000000 12 H 1.788933 0.000000 13 H 1.786988 1.787910 0.000000 14 C 2.706865 2.722921 3.428915 0.000000 15 H 2.463039 3.071306 3.689148 1.093519 0.000000 16 H 3.688230 3.717311 4.234749 1.093525 1.777538 17 C 3.283427 2.584958 3.932701 1.459917 2.106725 18 N 4.060225 3.005722 4.615354 2.619392 3.174004 16 17 18 16 H 0.000000 17 C 2.106723 0.000000 18 N 3.174008 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): 4.4766725 1.7564080 1.7396981 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9062244939 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000035 -0.000020 -0.000011 Rot= 1.000000 0.000003 0.000004 0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761972 A.U. after 8 cycles NFock= 8 Conv=0.54D-09 -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 7 -0.000001599 0.000000394 0.000002137 2 6 -0.000002733 0.000001775 0.000003476 3 1 -0.000000802 -0.000001221 -0.000002633 4 1 0.000002967 0.000000179 0.000000403 5 1 -0.000000641 -0.000003404 0.000002159 6 6 0.000011234 -0.000001695 0.000000204 7 1 -0.000001599 0.000004172 -0.000000486 8 1 -0.000003911 -0.000002186 -0.000002383 9 1 -0.000002035 -0.000001347 0.000002064 10 6 -0.000003088 -0.000006721 -0.000008406 11 1 0.000004262 0.000001386 0.000002338 12 1 -0.000001351 0.000004135 0.000000076 13 1 0.000000119 -0.000001342 0.000002933 14 6 -0.000011727 0.000012989 0.000009960 15 1 0.000005738 0.000000095 -0.000002193 16 1 -0.000000349 -0.000002356 -0.000005817 17 6 0.000009655 -0.000013135 -0.000004259 18 7 -0.000004139 0.000008280 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013135 RMS 0.000004874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009212 RMS 0.000002535 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.92D-08 DEPred=-7.66D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.36D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00750 0.00766 0.00766 0.00767 0.04873 Eigenvalues --- 0.05040 0.05139 0.05338 0.05430 0.05878 Eigenvalues --- 0.06124 0.06159 0.06166 0.06214 0.06237 Eigenvalues --- 0.06245 0.06267 0.12828 0.14489 0.14833 Eigenvalues --- 0.15387 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16051 0.16126 0.16967 Eigenvalues --- 0.21725 0.25936 0.32519 0.35401 0.35740 Eigenvalues --- 0.36481 0.37191 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37300 Eigenvalues --- 0.37571 0.38872 1.36417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02139 -0.01960 -0.00890 0.00672 0.00040 Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85650 0.00000 -0.00001 0.00001 0.00000 2.85651 R2 2.86091 0.00000 -0.00001 -0.00001 -0.00002 2.86089 R3 2.86088 0.00000 -0.00001 -0.00001 -0.00002 2.86086 R4 2.88440 0.00000 -0.00001 0.00002 0.00001 2.88441 R5 2.06050 0.00000 0.00001 0.00000 0.00001 2.06051 R6 2.06052 0.00000 0.00001 0.00000 0.00001 2.06053 R7 2.05923 0.00000 0.00001 0.00000 0.00001 2.05924 R8 2.05915 0.00000 0.00001 0.00001 0.00001 2.05917 R9 2.06066 0.00000 0.00001 0.00000 0.00001 2.06067 R10 2.05929 0.00000 0.00001 0.00000 0.00001 2.05930 R11 2.06065 0.00000 0.00001 0.00000 0.00001 2.06066 R12 2.05916 0.00000 0.00001 0.00001 0.00001 2.05917 R13 2.05929 0.00000 0.00001 0.00000 0.00001 2.05930 R14 2.06645 0.00001 0.00001 0.00001 0.00002 2.06647 R15 2.06646 0.00001 0.00001 0.00001 0.00002 2.06648 R16 2.75884 -0.00001 0.00000 -0.00002 -0.00002 2.75882 R17 2.19134 0.00001 0.00000 0.00000 0.00001 2.19134 A1 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A2 1.91114 0.00000 0.00000 0.00000 0.00000 1.91113 A3 1.88442 0.00000 0.00000 0.00002 0.00002 1.88444 A4 1.91370 0.00000 0.00000 -0.00001 -0.00001 1.91370 A5 1.92161 0.00000 0.00000 -0.00001 -0.00001 1.92161 A6 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92163 A7 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A8 1.90366 0.00000 0.00000 0.00000 0.00000 1.90365 A9 1.89285 0.00000 0.00001 0.00002 0.00002 1.89287 A10 1.92553 0.00000 0.00000 0.00000 0.00000 1.92552 A11 1.91887 0.00000 0.00000 -0.00001 -0.00001 1.91887 A12 1.91887 0.00000 0.00000 -0.00001 -0.00001 1.91886 A13 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A14 1.89981 0.00000 0.00000 0.00003 0.00003 1.89984 A15 1.88998 0.00000 0.00000 0.00001 0.00001 1.88999 A16 1.92480 0.00000 0.00000 -0.00001 -0.00001 1.92479 A17 1.92411 0.00000 0.00000 -0.00001 -0.00001 1.92410 A18 1.92161 0.00000 0.00000 -0.00001 -0.00001 1.92159 A19 1.89983 0.00000 0.00000 0.00003 0.00003 1.89985 A20 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A21 1.88997 0.00000 0.00000 0.00001 0.00001 1.88998 A22 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A23 1.92161 0.00000 0.00000 -0.00001 -0.00001 1.92159 A24 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A25 1.88102 0.00000 -0.00001 0.00001 0.00000 1.88103 A26 1.88102 0.00000 -0.00001 0.00001 0.00000 1.88102 A27 1.94991 0.00001 0.00002 0.00002 0.00003 1.94994 A28 1.89774 0.00000 0.00001 -0.00003 -0.00002 1.89773 A29 1.92624 0.00000 -0.00001 -0.00001 -0.00002 1.92622 A30 1.92623 0.00000 -0.00001 0.00000 -0.00001 1.92622 A31 3.12405 0.00000 0.00001 -0.00006 -0.00006 3.12399 A32 3.13170 0.00000 0.00000 0.00000 0.00001 3.13171 D1 1.04005 0.00000 0.00000 0.00004 0.00004 1.04009 D2 -3.13907 0.00000 0.00000 0.00003 0.00003 -3.13903 D3 -1.04950 0.00000 0.00000 0.00003 0.00004 -1.04946 D4 3.13879 0.00000 0.00000 0.00003 0.00003 3.13882 D5 -1.04033 0.00000 0.00000 0.00003 0.00002 -1.04030 D6 1.04924 0.00000 0.00000 0.00003 0.00003 1.04927 D7 -1.05214 0.00000 0.00000 0.00003 0.00004 -1.05211 D8 1.05193 0.00000 0.00000 0.00003 0.00003 1.05195 D9 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D10 -3.13423 0.00000 0.00000 0.00003 0.00002 -3.13420 D11 -1.03378 0.00000 0.00000 0.00003 0.00003 -1.03375 D12 1.05518 0.00000 0.00000 0.00003 0.00003 1.05521 D13 1.05179 0.00000 0.00000 0.00003 0.00003 1.05182 D14 -3.13095 0.00000 0.00000 0.00003 0.00003 -3.13091 D15 -1.04199 0.00000 0.00000 0.00003 0.00004 -1.04195 D16 -1.06498 0.00000 0.00000 0.00005 0.00004 -1.06494 D17 1.03547 0.00000 0.00000 0.00005 0.00005 1.03552 D18 3.12443 0.00000 0.00000 0.00005 0.00005 3.12448 D19 1.03361 0.00000 0.00000 0.00003 0.00003 1.03364 D20 3.13406 0.00000 0.00000 0.00003 0.00003 3.13409 D21 -1.05537 0.00000 0.00000 0.00003 0.00003 -1.05534 D22 3.13074 0.00000 0.00000 0.00003 0.00003 3.13077 D23 -1.05199 0.00000 0.00000 0.00003 0.00003 -1.05196 D24 1.04177 0.00000 0.00000 0.00002 0.00002 1.04179 D25 -1.03569 0.00000 0.00000 0.00001 0.00001 -1.03568 D26 1.06476 0.00000 0.00000 0.00001 0.00001 1.06478 D27 -3.12466 0.00000 0.00000 0.00001 0.00001 -3.12465 D28 -1.02273 0.00000 0.00000 0.00003 0.00003 -1.02270 D29 1.02260 0.00000 0.00000 0.00001 0.00001 1.02262 D30 3.14152 0.00000 0.00000 0.00002 0.00002 3.14155 D31 -3.10827 0.00000 0.00000 0.00002 0.00002 -3.10825 D32 -1.06293 0.00000 0.00001 0.00000 0.00000 -1.06293 D33 1.05598 0.00000 0.00000 0.00001 0.00002 1.05600 D34 1.06290 0.00000 0.00000 0.00004 0.00003 1.06293 D35 3.10823 0.00000 0.00000 0.00001 0.00002 3.10825 D36 -1.05604 0.00000 0.00000 0.00003 0.00003 -1.05601 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000071 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-1.136700D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260503 -0.655405 0.014176 2 6 0 -0.736036 -2.072581 -0.024229 3 1 0 -1.107466 -2.565643 -0.923034 4 1 0 0.354086 -2.049059 -0.028174 5 1 0 -1.093287 -2.596719 0.861831 6 6 0 -2.774239 -0.676926 0.023593 7 1 0 -3.144001 0.347887 0.043690 8 1 0 -3.124968 -1.187806 -0.873678 9 1 0 -3.103070 -1.213925 0.912990 10 6 0 -0.753532 0.037440 1.261112 11 1 0 0.336823 0.035895 1.246486 12 1 0 -1.129650 1.060011 1.277139 13 1 0 -1.117184 -0.511731 2.129265 14 6 0 -0.753921 0.068103 -1.230693 15 1 0 0.338902 0.031495 -1.216579 16 1 0 -1.112438 -0.481612 -2.105389 17 6 0 -1.215319 1.452422 -1.276437 18 7 0 -1.593027 2.548675 -1.292593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511598 0.000000 3 H 2.133259 1.090376 0.000000 4 H 2.133299 1.090384 1.789907 0.000000 5 H 2.124895 1.089702 1.785192 1.785197 0.000000 6 C 1.513919 2.470711 2.691002 3.416409 2.685862 7 H 2.134252 3.414905 3.683842 4.241124 3.680420 8 H 2.132596 2.685402 2.443601 3.682452 3.020721 9 H 2.124821 2.686730 3.029945 3.679018 2.440075 10 C 1.513903 2.470748 3.416402 2.691200 2.685825 11 H 2.132589 2.685409 3.682498 2.443787 3.020568 12 H 2.134210 3.414912 4.241064 3.683970 3.680418 13 H 2.124802 2.686832 3.679019 3.030274 2.440110 14 C 1.526365 2.457317 2.675120 2.675090 3.405159 15 H 2.131827 2.646569 2.987185 2.396089 3.643963 16 H 2.131827 2.646524 2.396075 2.987040 3.643960 17 C 2.471975 3.771391 4.035018 4.035043 4.580680 18 N 3.476255 4.868181 5.150591 5.150647 5.600568 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 H 1.090461 1.788932 0.000000 9 H 1.089736 1.787908 1.786993 0.000000 10 C 2.474880 2.700526 3.417933 2.684666 0.000000 11 H 3.417937 3.695971 4.239875 3.675070 1.090454 12 H 2.700556 2.467008 3.695942 3.032784 1.089666 13 H 2.684581 3.032583 3.675043 2.432313 1.089735 14 C 2.491985 2.723016 2.706775 3.428918 2.491994 15 H 3.425133 3.717391 3.688180 4.234774 2.707841 16 H 2.707821 3.071458 2.462945 3.689107 3.425136 17 C 2.941842 2.585062 3.283257 3.932760 2.941867 18 N 3.678601 3.005768 4.060002 4.615407 3.678649 11 12 13 14 15 11 H 0.000000 12 H 1.788937 0.000000 13 H 1.786989 1.787917 0.000000 14 C 2.706876 2.722917 3.428919 0.000000 15 H 2.463071 3.071339 3.689167 1.093527 0.000000 16 H 3.688257 3.717310 4.234764 1.093533 1.777540 17 C 3.283419 2.584972 3.932727 1.459904 2.106709 18 N 4.060210 3.005722 4.615368 2.619383 3.174007 16 17 18 16 H 0.000000 17 C 2.106711 0.000000 18 N 3.173994 1.159609 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): 4.4766992 1.7563976 1.7396861 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057970865 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000006 -0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761973 A.U. after 7 cycles NFock= 7 Conv=0.42D-09 -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 7 -0.000000708 0.000001359 0.000000450 2 6 0.000000985 -0.000001089 -0.000000913 3 1 0.000000145 0.000000156 -0.000000216 4 1 0.000000025 0.000000150 0.000000266 5 1 -0.000000659 0.000000750 -0.000000041 6 6 0.000001725 0.000000513 0.000000522 7 1 -0.000000523 0.000000006 -0.000000360 8 1 -0.000000037 -0.000000336 -0.000000014 9 1 -0.000000365 0.000000246 0.000000056 10 6 -0.000001297 -0.000000693 -0.000001031 11 1 0.000000166 0.000000239 -0.000000061 12 1 0.000000175 0.000000162 0.000000488 13 1 0.000000379 0.000000006 0.000000225 14 6 -0.000000726 0.000000853 0.000001912 15 1 0.000001056 -0.000001552 -0.000000744 16 1 0.000000570 -0.000000887 -0.000000850 17 6 -0.000001414 -0.000000701 0.000000692 18 7 0.000000505 0.000000817 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001624 RMS 0.000000464 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.15D-09 DEPred=-1.14D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.06D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00654 0.00762 0.00766 0.00766 0.04907 Eigenvalues --- 0.05046 0.05337 0.05429 0.05504 0.05896 Eigenvalues --- 0.06126 0.06159 0.06187 0.06204 0.06214 Eigenvalues --- 0.06237 0.06351 0.12881 0.14474 0.14956 Eigenvalues --- 0.15142 0.15859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16107 0.16179 0.17606 Eigenvalues --- 0.21824 0.27361 0.32349 0.35155 0.35498 Eigenvalues --- 0.35747 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37253 0.37304 Eigenvalues --- 0.37798 0.39604 1.36060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97846 0.04773 -0.04320 0.01657 0.00044 Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R2 2.86089 0.00000 0.00000 0.00000 0.00000 2.86089 R3 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R4 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R7 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R11 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R12 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R13 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A2 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A3 1.88444 0.00000 0.00000 0.00000 0.00000 1.88443 A4 1.91370 0.00000 0.00000 0.00000 0.00000 1.91370 A5 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A6 1.92163 0.00000 0.00000 0.00000 0.00000 1.92163 A7 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A8 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A9 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A10 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A11 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A12 1.91886 0.00000 0.00000 0.00000 0.00000 1.91887 A13 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A14 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A15 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A16 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A17 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A18 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A19 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A20 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A21 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A22 1.92481 0.00000 0.00000 0.00000 0.00000 1.92480 A23 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A24 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A25 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A26 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A27 1.94994 0.00000 0.00000 0.00000 0.00000 1.94995 A28 1.89773 0.00000 0.00000 -0.00001 -0.00001 1.89771 A29 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A30 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A31 3.12399 0.00000 0.00001 0.00002 0.00002 3.12401 A32 3.13171 0.00000 0.00000 0.00000 0.00000 3.13170 D1 1.04009 0.00000 0.00000 0.00003 0.00003 1.04012 D2 -3.13903 0.00000 0.00000 0.00003 0.00003 -3.13901 D3 -1.04946 0.00000 0.00000 0.00003 0.00003 -1.04943 D4 3.13882 0.00000 0.00000 0.00003 0.00003 3.13885 D5 -1.04030 0.00000 0.00000 0.00003 0.00003 -1.04028 D6 1.04927 0.00000 0.00000 0.00003 0.00003 1.04930 D7 -1.05211 0.00000 0.00000 0.00003 0.00003 -1.05208 D8 1.05195 0.00000 0.00000 0.00003 0.00003 1.05198 D9 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D10 -3.13420 0.00000 0.00000 0.00003 0.00003 -3.13418 D11 -1.03375 0.00000 0.00000 0.00003 0.00003 -1.03372 D12 1.05521 0.00000 0.00000 0.00003 0.00003 1.05524 D13 1.05182 0.00000 0.00000 0.00003 0.00003 1.05185 D14 -3.13091 0.00000 0.00000 0.00003 0.00003 -3.13089 D15 -1.04195 0.00000 0.00000 0.00003 0.00003 -1.04192 D16 -1.06494 0.00000 0.00000 0.00003 0.00002 -1.06491 D17 1.03552 0.00000 0.00000 0.00003 0.00002 1.03554 D18 3.12448 0.00000 0.00000 0.00003 0.00002 3.12450 D19 1.03364 0.00000 0.00000 0.00002 0.00002 1.03366 D20 3.13409 0.00000 0.00000 0.00002 0.00002 3.13411 D21 -1.05534 0.00000 0.00000 0.00002 0.00002 -1.05532 D22 3.13077 0.00000 0.00000 0.00002 0.00002 3.13079 D23 -1.05196 0.00000 0.00000 0.00002 0.00002 -1.05195 D24 1.04179 0.00000 0.00000 0.00002 0.00002 1.04181 D25 -1.03568 0.00000 0.00000 0.00002 0.00002 -1.03566 D26 1.06478 0.00000 0.00000 0.00002 0.00002 1.06480 D27 -3.12465 0.00000 0.00000 0.00002 0.00003 -3.12463 D28 -1.02270 0.00000 0.00000 0.00002 0.00002 -1.02268 D29 1.02262 0.00000 0.00000 0.00001 0.00001 1.02262 D30 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D31 -3.10825 0.00000 0.00000 0.00002 0.00002 -3.10822 D32 -1.06293 0.00000 0.00000 0.00001 0.00001 -1.06292 D33 1.05600 0.00000 0.00000 0.00001 0.00001 1.05601 D34 1.06293 0.00000 0.00000 0.00002 0.00002 1.06295 D35 3.10825 0.00000 0.00000 0.00001 0.00001 3.10825 D36 -1.05601 0.00000 0.00000 0.00001 0.00001 -1.05600 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000074 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-1.335786D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260507 -0.655404 0.014178 2 6 0 -0.736034 -2.072578 -0.024232 3 1 0 -1.107441 -2.565631 -0.923052 4 1 0 0.354090 -2.049051 -0.028152 5 1 0 -1.093305 -2.596724 0.861815 6 6 0 -2.774241 -0.676930 0.023598 7 1 0 -3.144011 0.347881 0.043668 8 1 0 -3.124970 -1.187835 -0.873660 9 1 0 -3.103071 -1.213909 0.913008 10 6 0 -0.753536 0.037439 1.261113 11 1 0 0.336820 0.035917 1.246476 12 1 0 -1.129671 1.060004 1.277157 13 1 0 -1.117164 -0.511747 2.129267 14 6 0 -0.753929 0.068104 -1.230692 15 1 0 0.338896 0.031477 -1.216593 16 1 0 -1.112454 -0.481610 -2.105389 17 6 0 -1.215314 1.452426 -1.276434 18 7 0 -1.592988 2.548691 -1.292599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511598 0.000000 3 H 2.133259 1.090377 0.000000 4 H 2.133299 1.090384 1.789909 0.000000 5 H 2.124892 1.089702 1.785194 1.785200 0.000000 6 C 1.513916 2.470710 2.691014 3.416408 2.685845 7 H 2.134254 3.414907 3.683845 4.241126 3.680415 8 H 2.132595 2.685389 2.443600 3.682449 3.020679 9 H 2.124821 2.686745 3.029985 3.679022 2.440073 10 C 1.513901 2.470747 3.416401 2.691186 2.685833 11 H 2.132589 2.685418 3.682498 2.443782 3.020600 12 H 2.134212 3.414914 4.241066 3.683966 3.680420 13 H 2.124802 2.686822 3.679020 3.030239 2.440109 14 C 1.526364 2.457313 2.675102 2.675099 3.405153 15 H 2.131828 2.646553 2.987143 2.396084 3.643956 16 H 2.131827 2.646523 2.396056 2.987062 3.643950 17 C 2.471977 3.771389 4.035009 4.035044 4.580678 18 N 3.476268 4.868188 5.150593 5.150648 5.600578 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 H 1.090462 1.788932 0.000000 9 H 1.089737 1.787908 1.786993 0.000000 10 C 2.474877 2.700540 3.417931 2.684653 0.000000 11 H 3.417935 3.695978 4.239875 3.675067 1.090455 12 H 2.700548 2.467018 3.695945 3.032753 1.089667 13 H 2.684592 3.032622 3.675044 2.432313 1.089735 14 C 2.491983 2.723006 2.706786 3.428918 2.491994 15 H 3.425132 3.717393 3.688182 4.234775 2.707852 16 H 2.707816 3.071436 2.462951 3.689110 3.425137 17 C 2.941852 2.585065 3.283290 3.932763 2.941865 18 N 3.678636 3.005802 4.060062 4.615432 3.678656 11 12 13 14 15 11 H 0.000000 12 H 1.788936 0.000000 13 H 1.786988 1.787918 0.000000 14 C 2.706867 2.722932 3.428920 0.000000 15 H 2.463073 3.071375 3.689170 1.093529 0.000000 16 H 3.688255 3.717323 4.234765 1.093535 1.777536 17 C 3.283396 2.584987 3.932735 1.459904 2.106715 18 N 4.060184 3.005744 4.615393 2.619383 3.174007 16 17 18 16 H 0.000000 17 C 2.106714 0.000000 18 N 3.173998 1.159610 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): 4.4767031 1.7563917 1.7396800 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9056752576 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000006 -0.000006 0.000003 Rot= 1.000000 0.000000 0.000001 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761973 A.U. after 6 cycles NFock= 6 Conv=0.85D-09 -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 7 -0.000000233 0.000001010 -0.000000242 2 6 0.000000621 -0.000001183 -0.000000307 3 1 0.000000259 0.000000235 0.000000287 4 1 -0.000000444 0.000000003 0.000000272 5 1 -0.000000203 0.000000390 -0.000000381 6 6 -0.000000237 0.000000182 0.000000015 7 1 0.000000080 -0.000000346 -0.000000216 8 1 0.000000312 0.000000034 0.000000364 9 1 -0.000000004 0.000000450 -0.000000167 10 6 -0.000000060 0.000000217 0.000000306 11 1 -0.000000436 0.000000151 -0.000000227 12 1 0.000000117 -0.000000417 0.000000080 13 1 0.000000211 0.000000110 -0.000000264 14 6 0.000000131 -0.000000791 0.000000063 15 1 -0.000000363 -0.000000340 -0.000000152 16 1 0.000000228 0.000000015 0.000000305 17 6 -0.000000251 0.000001232 0.000000342 18 7 0.000000271 -0.000000953 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000946 RMS 0.000000257 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.75D-10 DEPred=-1.34D-10 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.43D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00321 0.00761 0.00766 0.00766 0.04925 Eigenvalues --- 0.05068 0.05336 0.05448 0.05646 0.05906 Eigenvalues --- 0.06124 0.06157 0.06200 0.06214 0.06235 Eigenvalues --- 0.06258 0.06985 0.12816 0.14468 0.15009 Eigenvalues --- 0.15535 0.15951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16099 0.16180 0.16272 0.17840 Eigenvalues --- 0.21815 0.27368 0.32704 0.35238 0.35744 Eigenvalues --- 0.36962 0.37210 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37299 0.37561 Eigenvalues --- 0.37626 0.41306 1.38231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.65214 -0.61701 -0.04673 0.01732 -0.00571 Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R2 2.86089 0.00000 0.00000 0.00000 0.00000 2.86088 R3 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R4 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R7 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R11 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R12 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R13 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A2 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A3 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A4 1.91370 0.00000 0.00000 0.00000 0.00000 1.91370 A5 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A6 1.92163 0.00000 0.00000 0.00000 0.00000 1.92164 A7 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A8 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A9 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A10 1.92552 0.00000 0.00000 0.00000 0.00000 1.92553 A11 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A12 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A13 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A14 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A15 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A16 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A17 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A18 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A19 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A20 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A21 1.88998 0.00000 0.00000 0.00000 0.00000 1.88999 A22 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A23 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A24 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A25 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A26 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A27 1.94995 0.00000 0.00000 0.00000 0.00000 1.94995 A28 1.89771 0.00000 -0.00001 0.00000 -0.00001 1.89770 A29 1.92623 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92622 0.00000 0.00000 0.00000 0.00000 1.92623 A31 3.12401 0.00000 0.00001 -0.00001 0.00000 3.12401 A32 3.13170 0.00000 0.00000 0.00001 0.00000 3.13171 D1 1.04012 0.00000 0.00002 0.00002 0.00004 1.04016 D2 -3.13901 0.00000 0.00002 0.00002 0.00004 -3.13896 D3 -1.04943 0.00000 0.00002 0.00002 0.00004 -1.04939 D4 3.13885 0.00000 0.00002 0.00002 0.00004 3.13889 D5 -1.04028 0.00000 0.00002 0.00003 0.00004 -1.04023 D6 1.04930 0.00000 0.00002 0.00002 0.00004 1.04934 D7 -1.05208 0.00000 0.00002 0.00002 0.00004 -1.05204 D8 1.05198 0.00000 0.00002 0.00003 0.00004 1.05203 D9 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14158 D10 -3.13418 0.00000 0.00002 0.00002 0.00004 -3.13413 D11 -1.03372 0.00000 0.00002 0.00002 0.00004 -1.03368 D12 1.05524 0.00000 0.00002 0.00002 0.00004 1.05528 D13 1.05185 0.00000 0.00002 0.00002 0.00004 1.05189 D14 -3.13089 0.00000 0.00002 0.00002 0.00004 -3.13084 D15 -1.04192 0.00000 0.00002 0.00002 0.00004 -1.04188 D16 -1.06491 0.00000 0.00002 0.00002 0.00004 -1.06487 D17 1.03554 0.00000 0.00002 0.00002 0.00004 1.03558 D18 3.12450 0.00000 0.00002 0.00002 0.00004 3.12454 D19 1.03366 0.00000 0.00001 0.00002 0.00003 1.03369 D20 3.13411 0.00000 0.00001 0.00002 0.00003 3.13414 D21 -1.05532 0.00000 0.00002 0.00002 0.00003 -1.05528 D22 3.13079 0.00000 0.00001 0.00002 0.00004 3.13082 D23 -1.05195 0.00000 0.00001 0.00002 0.00003 -1.05191 D24 1.04181 0.00000 0.00001 0.00002 0.00004 1.04185 D25 -1.03566 0.00000 0.00001 0.00002 0.00004 -1.03562 D26 1.06480 0.00000 0.00001 0.00002 0.00003 1.06483 D27 -3.12463 0.00000 0.00002 0.00002 0.00004 -3.12459 D28 -1.02268 0.00000 0.00002 0.00001 0.00003 -1.02265 D29 1.02262 0.00000 0.00000 0.00001 0.00002 1.02264 D30 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D31 -3.10822 0.00000 0.00002 0.00001 0.00003 -3.10819 D32 -1.06292 0.00000 0.00001 0.00001 0.00002 -1.06290 D33 1.05601 0.00000 0.00001 0.00001 0.00002 1.05604 D34 1.06295 0.00000 0.00002 0.00001 0.00003 1.06298 D35 3.10825 0.00000 0.00000 0.00001 0.00002 3.10827 D36 -1.05600 0.00000 0.00001 0.00001 0.00002 -1.05598 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000078 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-8.047350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260509 -0.655404 0.014178 2 6 0 -0.736031 -2.072578 -0.024233 3 1 0 -1.107405 -2.565618 -0.923074 4 1 0 0.354092 -2.049048 -0.028111 5 1 0 -1.093337 -2.596733 0.861794 6 6 0 -2.774241 -0.676933 0.023599 7 1 0 -3.144016 0.347878 0.043627 8 1 0 -3.124969 -1.187876 -0.873637 9 1 0 -3.103073 -1.213875 0.913031 10 6 0 -0.753538 0.037441 1.261109 11 1 0 0.336818 0.035953 1.246453 12 1 0 -1.129702 1.059995 1.277174 13 1 0 -1.117131 -0.511766 2.129266 14 6 0 -0.753936 0.068102 -1.230694 15 1 0 0.338888 0.031452 -1.216612 16 1 0 -1.112480 -0.481603 -2.105389 17 6 0 -1.215299 1.452433 -1.276422 18 7 0 -1.592959 2.548702 -1.292581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511600 0.000000 3 H 2.133260 1.090377 0.000000 4 H 2.133300 1.090384 1.789909 0.000000 5 H 2.124890 1.089702 1.785194 1.785200 0.000000 6 C 1.513914 2.470711 2.691034 3.416408 2.685823 7 H 2.134254 3.414909 3.683850 4.241127 3.680410 8 H 2.132593 2.685369 2.443600 3.682444 3.020617 9 H 2.124822 2.686768 3.030047 3.679029 2.440074 10 C 1.513899 2.470747 3.416401 2.691165 2.685850 11 H 2.132587 2.685433 3.682499 2.443776 3.020653 12 H 2.134212 3.414916 4.241068 3.683960 3.680424 13 H 2.124802 2.686806 3.679019 3.030183 2.440111 14 C 1.526363 2.457311 2.675080 2.675118 3.405150 15 H 2.131828 2.646538 2.987089 2.396090 3.643954 16 H 2.131826 2.646530 2.396041 2.987105 3.643942 17 C 2.471976 3.771389 4.035000 4.035051 4.580675 18 N 3.476267 4.868188 5.150589 5.150650 5.600576 6 7 8 9 10 6 C 0.000000 7 H 1.089666 0.000000 8 H 1.090462 1.788931 0.000000 9 H 1.089737 1.787907 1.786992 0.000000 10 C 2.474874 2.700560 3.417928 2.684635 0.000000 11 H 3.417933 3.695984 4.239871 3.675063 1.090455 12 H 2.700532 2.467025 3.695944 3.032701 1.089667 13 H 2.684609 3.032679 3.675046 2.432313 1.089735 14 C 2.491979 2.722986 2.706801 3.428916 2.491992 15 H 3.425129 3.717385 3.688184 4.234775 2.707866 16 H 2.707803 3.071392 2.462956 3.689112 3.425136 17 C 2.941863 2.585058 3.283338 3.932759 2.941852 18 N 3.678652 3.005804 4.060122 4.615426 3.678641 11 12 13 14 15 11 H 0.000000 12 H 1.788934 0.000000 13 H 1.786987 1.787917 0.000000 14 C 2.706849 2.722949 3.428919 0.000000 15 H 2.463070 3.071421 3.689170 1.093530 0.000000 16 H 3.688248 3.717332 4.234765 1.093536 1.777532 17 C 3.283349 2.584993 3.932737 1.459903 2.106718 18 N 4.060128 3.005744 4.615399 2.619383 3.174012 16 17 18 16 H 0.000000 17 C 2.106716 0.000000 18 N 3.173999 1.159610 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): 4.4767065 1.7563925 1.7396803 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057549717 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000007 -0.000007 0.000007 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761973 A.U. after 6 cycles NFock= 6 Conv=0.51D-09 -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 7 0.000000279 0.000000289 -0.000000593 2 6 0.000000017 -0.000000384 0.000000188 3 1 0.000000123 0.000000150 0.000000262 4 1 -0.000000334 -0.000000004 0.000000180 5 1 -0.000000006 -0.000000012 -0.000000218 6 6 -0.000001415 -0.000000127 -0.000000325 7 1 0.000000350 -0.000000246 -0.000000056 8 1 0.000000295 0.000000123 0.000000296 9 1 0.000000233 0.000000321 -0.000000107 10 6 0.000000744 0.000000606 0.000001124 11 1 -0.000000412 0.000000044 -0.000000176 12 1 -0.000000057 -0.000000431 -0.000000158 13 1 -0.000000022 0.000000039 -0.000000357 14 6 0.000001207 -0.000001402 -0.000001012 15 1 -0.000000758 0.000000259 0.000000299 16 1 -0.000000198 0.000000630 0.000000692 17 6 -0.000000444 0.000001080 -0.000000072 18 7 0.000000400 -0.000000934 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000972 RMS 0.000000251 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.01D-10 DEPred=-8.05D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.18D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00198 0.00761 0.00766 0.00766 0.04923 Eigenvalues --- 0.05145 0.05336 0.05456 0.05741 0.06045 Eigenvalues --- 0.06156 0.06164 0.06200 0.06214 0.06236 Eigenvalues --- 0.06282 0.07490 0.12778 0.14464 0.15012 Eigenvalues --- 0.15646 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.16113 0.16199 0.16414 0.19414 Eigenvalues --- 0.21888 0.26687 0.32765 0.35443 0.35745 Eigenvalues --- 0.37106 0.37202 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37248 0.37307 0.37458 Eigenvalues --- 0.38795 0.39987 1.37249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.01088150D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.51786 -0.65052 0.10405 0.02826 0.00035 Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R2 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R3 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R4 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R7 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R11 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R12 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R13 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A2 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A3 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A4 1.91370 0.00000 0.00000 0.00000 0.00000 1.91370 A5 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A6 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A7 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A8 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A9 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A10 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A11 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A12 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A13 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A14 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A15 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A16 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A17 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A18 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A19 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A20 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A21 1.88999 0.00000 0.00000 0.00000 0.00000 1.88998 A22 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A23 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A24 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A25 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A26 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A27 1.94995 0.00000 0.00000 0.00000 0.00000 1.94995 A28 1.89770 0.00000 0.00000 0.00000 0.00000 1.89771 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92623 0.00000 0.00000 0.00000 0.00000 1.92622 A31 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 A32 3.13171 0.00000 0.00000 -0.00001 0.00000 3.13170 D1 1.04016 0.00000 0.00002 0.00001 0.00003 1.04018 D2 -3.13896 0.00000 0.00002 0.00001 0.00003 -3.13894 D3 -1.04939 0.00000 0.00002 0.00001 0.00003 -1.04936 D4 3.13889 0.00000 0.00002 0.00001 0.00003 3.13892 D5 -1.04023 0.00000 0.00002 0.00001 0.00003 -1.04021 D6 1.04934 0.00000 0.00002 0.00001 0.00003 1.04937 D7 -1.05204 0.00000 0.00002 0.00001 0.00003 -1.05201 D8 1.05203 0.00000 0.00002 0.00001 0.00003 1.05205 D9 -3.14158 0.00000 0.00002 0.00001 0.00003 -3.14156 D10 -3.13413 0.00000 0.00002 0.00001 0.00002 -3.13411 D11 -1.03368 0.00000 0.00002 0.00001 0.00003 -1.03365 D12 1.05528 0.00000 0.00002 0.00001 0.00003 1.05531 D13 1.05189 0.00000 0.00002 0.00001 0.00003 1.05191 D14 -3.13084 0.00000 0.00002 0.00001 0.00003 -3.13082 D15 -1.04188 0.00000 0.00002 0.00001 0.00003 -1.04185 D16 -1.06487 0.00000 0.00002 0.00001 0.00002 -1.06485 D17 1.03558 0.00000 0.00002 0.00001 0.00003 1.03561 D18 3.12454 0.00000 0.00002 0.00001 0.00003 3.12457 D19 1.03369 0.00000 0.00001 0.00001 0.00003 1.03372 D20 3.13414 0.00000 0.00001 0.00001 0.00002 3.13417 D21 -1.05528 0.00000 0.00001 0.00001 0.00002 -1.05526 D22 3.13082 0.00000 0.00001 0.00001 0.00002 3.13085 D23 -1.05191 0.00000 0.00001 0.00001 0.00002 -1.05189 D24 1.04185 0.00000 0.00002 0.00001 0.00002 1.04187 D25 -1.03562 0.00000 0.00002 0.00001 0.00002 -1.03560 D26 1.06483 0.00000 0.00001 0.00001 0.00002 1.06486 D27 -3.12459 0.00000 0.00002 0.00001 0.00002 -3.12457 D28 -1.02265 0.00000 0.00001 0.00000 0.00002 -1.02263 D29 1.02264 0.00000 0.00001 0.00001 0.00002 1.02266 D30 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D31 -3.10819 0.00000 0.00001 0.00000 0.00002 -3.10818 D32 -1.06290 0.00000 0.00001 0.00001 0.00002 -1.06288 D33 1.05604 0.00000 0.00001 0.00000 0.00001 1.05605 D34 1.06298 0.00000 0.00001 0.00000 0.00001 1.06299 D35 3.10827 0.00000 0.00001 0.00001 0.00002 3.10829 D36 -1.05598 0.00000 0.00001 0.00000 0.00001 -1.05596 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000055 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-2.626718D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5116 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5139 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5139 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5264 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0904 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0897 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4967 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4999 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.97 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6467 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.1 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.1016 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0686 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.0713 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.4532 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3245 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.943 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.9431 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.029 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8527 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.2886 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.2823 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2428 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0988 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8537 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.0267 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2882 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.283 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.099 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.2438 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.775 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7745 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.7238 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7304 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3652 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3646 -DE/DX = 0.0 ! ! A31 L(14,17,18,7,-1) 178.9927 -DE/DX = 0.0 ! ! A32 L(14,17,18,7,-2) 179.4336 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.5966 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -179.8494 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.1256 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 179.845 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -59.601 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 60.1228 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.2773 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.2767 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.9995 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -179.5726 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -59.2255 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 60.4633 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 60.2687 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -179.3842 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -59.6954 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -61.0127 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.3344 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.0231 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.2261 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.5731 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.4632 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.3829 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.2701 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.6936 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.3366 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.0104 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.0259 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -58.5934 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 58.5931 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -180.0007 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -178.0863 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.8998 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 60.5064 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 60.9043 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 178.0908 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -60.503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260509 -0.655404 0.014178 2 6 0 -0.736031 -2.072578 -0.024233 3 1 0 -1.107405 -2.565618 -0.923074 4 1 0 0.354092 -2.049048 -0.028111 5 1 0 -1.093337 -2.596733 0.861794 6 6 0 -2.774241 -0.676933 0.023599 7 1 0 -3.144016 0.347878 0.043627 8 1 0 -3.124969 -1.187876 -0.873637 9 1 0 -3.103073 -1.213875 0.913031 10 6 0 -0.753538 0.037441 1.261109 11 1 0 0.336818 0.035953 1.246453 12 1 0 -1.129702 1.059995 1.277174 13 1 0 -1.117131 -0.511766 2.129266 14 6 0 -0.753936 0.068102 -1.230694 15 1 0 0.338888 0.031452 -1.216612 16 1 0 -1.112480 -0.481603 -2.105389 17 6 0 -1.215299 1.452433 -1.276422 18 7 0 -1.592959 2.548702 -1.292581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511600 0.000000 3 H 2.133260 1.090377 0.000000 4 H 2.133300 1.090384 1.789909 0.000000 5 H 2.124890 1.089702 1.785194 1.785200 0.000000 6 C 1.513914 2.470711 2.691034 3.416408 2.685823 7 H 2.134254 3.414909 3.683850 4.241127 3.680410 8 H 2.132593 2.685369 2.443600 3.682444 3.020617 9 H 2.124822 2.686768 3.030047 3.679029 2.440074 10 C 1.513899 2.470747 3.416401 2.691165 2.685850 11 H 2.132587 2.685433 3.682499 2.443776 3.020653 12 H 2.134212 3.414916 4.241068 3.683960 3.680424 13 H 2.124802 2.686806 3.679019 3.030183 2.440111 14 C 1.526363 2.457311 2.675080 2.675118 3.405150 15 H 2.131828 2.646538 2.987089 2.396090 3.643954 16 H 2.131826 2.646530 2.396041 2.987105 3.643942 17 C 2.471976 3.771389 4.035000 4.035051 4.580675 18 N 3.476267 4.868188 5.150589 5.150650 5.600576 6 7 8 9 10 6 C 0.000000 7 H 1.089666 0.000000 8 H 1.090462 1.788931 0.000000 9 H 1.089737 1.787907 1.786992 0.000000 10 C 2.474874 2.700560 3.417928 2.684635 0.000000 11 H 3.417933 3.695984 4.239871 3.675063 1.090455 12 H 2.700532 2.467025 3.695944 3.032701 1.089667 13 H 2.684609 3.032679 3.675046 2.432313 1.089735 14 C 2.491979 2.722986 2.706801 3.428916 2.491992 15 H 3.425129 3.717385 3.688184 4.234775 2.707866 16 H 2.707803 3.071392 2.462956 3.689112 3.425136 17 C 2.941863 2.585058 3.283338 3.932759 2.941852 18 N 3.678652 3.005804 4.060122 4.615426 3.678641 11 12 13 14 15 11 H 0.000000 12 H 1.788934 0.000000 13 H 1.786987 1.787917 0.000000 14 C 2.706849 2.722949 3.428919 0.000000 15 H 2.463070 3.071421 3.689170 1.093530 0.000000 16 H 3.688248 3.717332 4.234765 1.093536 1.777532 17 C 3.283349 2.584993 3.932737 1.459903 2.106718 18 N 4.060128 3.005744 4.615399 2.619383 3.174012 16 17 18 16 H 0.000000 17 C 2.106716 0.000000 18 N 3.173999 1.159610 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): 4.4767065 1.7563925 1.7396803 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68195 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25283 1.26096 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34490 1.37104 1.45170 1.52359 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65756 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86805 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92030 1.94658 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16831 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31450 2.38769 2.40795 2.43291 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47903 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71157 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31096 3.90479 3.97322 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32288 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853244 0.234962 -0.028729 -0.028728 -0.028047 0.229820 2 C 0.234962 4.926300 0.389360 0.389359 0.391931 -0.043517 3 H -0.028729 0.389360 0.495956 -0.023094 -0.022245 -0.002932 4 H -0.028728 0.389359 -0.023094 0.495949 -0.022245 0.003738 5 H -0.028047 0.391931 -0.022245 -0.022245 0.488279 -0.003012 6 C 0.229820 -0.043517 -0.002932 0.003738 -0.003012 4.953268 7 H -0.027984 0.003515 0.000025 -0.000174 -0.000007 0.387881 8 H -0.029744 -0.002728 0.003107 0.000011 -0.000379 0.388588 9 H -0.028144 -0.002942 -0.000404 0.000032 0.002967 0.389952 10 C 0.229818 -0.043512 0.003738 -0.002931 -0.003011 -0.044242 11 H -0.029743 -0.002727 0.000011 0.003106 -0.000379 0.003663 12 H -0.027987 0.003516 -0.000174 0.000025 -0.000007 -0.002683 13 H -0.028144 -0.002942 0.000032 -0.000404 0.002967 -0.003286 14 C 0.221238 -0.045874 -0.003098 -0.003097 0.003616 -0.042357 15 H -0.031021 -0.002246 -0.000470 0.003454 -0.000018 0.003579 16 H -0.031021 -0.002246 0.003454 -0.000470 -0.000018 -0.002918 17 C -0.037540 0.004181 0.000126 0.000126 -0.000216 -0.005726 18 N -0.001096 -0.000043 0.000001 0.000001 0.000000 -0.001584 7 8 9 10 11 12 1 N -0.027984 -0.029744 -0.028144 0.229818 -0.029743 -0.027987 2 C 0.003515 -0.002728 -0.002942 -0.043512 -0.002727 0.003516 3 H 0.000025 0.003107 -0.000404 0.003738 0.000011 -0.000174 4 H -0.000174 0.000011 0.000032 -0.002931 0.003106 0.000025 5 H -0.000007 -0.000379 0.002967 -0.003011 -0.000379 -0.000007 6 C 0.387881 0.388588 0.389952 -0.044242 0.003663 -0.002683 7 H 0.469169 -0.021643 -0.020524 -0.002682 0.000029 0.002660 8 H -0.021643 0.497751 -0.022773 0.003663 -0.000188 0.000029 9 H -0.020524 -0.022773 0.490770 -0.003286 0.000030 -0.000363 10 C -0.002682 0.003663 -0.003286 4.953247 0.388589 0.387881 11 H 0.000029 -0.000188 0.000030 0.388589 0.497749 -0.021644 12 H 0.002660 0.000029 -0.000363 0.387881 -0.021644 0.469175 13 H -0.000363 0.000030 0.003274 0.389954 -0.022773 -0.020524 14 C -0.006126 -0.001305 0.003877 -0.042356 -0.001305 -0.006127 15 H 0.000103 0.000016 -0.000144 -0.002918 0.003119 -0.000257 16 H -0.000257 0.003120 -0.000047 0.003578 0.000016 0.000103 17 C 0.009686 -0.001203 0.000176 -0.005727 -0.001203 0.009688 18 N 0.002227 -0.000019 0.000025 -0.001584 -0.000019 0.002227 13 14 15 16 17 18 1 N -0.028144 0.221238 -0.031021 -0.031021 -0.037540 -0.001096 2 C -0.002942 -0.045874 -0.002246 -0.002246 0.004181 -0.000043 3 H 0.000032 -0.003098 -0.000470 0.003454 0.000126 0.000001 4 H -0.000404 -0.003097 0.003454 -0.000470 0.000126 0.000001 5 H 0.002967 0.003616 -0.000018 -0.000018 -0.000216 0.000000 6 C -0.003286 -0.042357 0.003579 -0.002918 -0.005726 -0.001584 7 H -0.000363 -0.006126 0.000103 -0.000257 0.009686 0.002227 8 H 0.000030 -0.001305 0.000016 0.003120 -0.001203 -0.000019 9 H 0.003274 0.003877 -0.000144 -0.000047 0.000176 0.000025 10 C 0.389954 -0.042356 -0.002918 0.003578 -0.005727 -0.001584 11 H -0.022773 -0.001305 0.003119 0.000016 -0.001203 -0.000019 12 H -0.020524 -0.006127 -0.000257 0.000103 0.009688 0.002227 13 H 0.490772 0.003877 -0.000047 -0.000144 0.000176 0.000025 14 C 0.003877 5.056400 0.386244 0.386245 0.258831 -0.080160 15 H -0.000047 0.386244 0.471656 -0.020932 -0.029258 -0.000374 16 H -0.000144 0.386245 -0.020932 0.471659 -0.029260 -0.000374 17 C 0.000176 0.258831 -0.029258 -0.029260 4.680699 0.792321 18 N 0.000025 -0.080160 -0.000374 -0.000374 0.792321 6.682899 Mulliken charges: 1 1 N -0.411158 2 C -0.194347 3 H 0.185336 4 H 0.185341 5 H 0.189823 6 C -0.208233 7 H 0.204464 8 H 0.183668 9 H 0.187524 10 C -0.208218 11 H 0.183668 12 H 0.204460 13 H 0.187521 14 C -0.088523 15 H 0.219513 16 H 0.219512 17 C 0.354123 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411158 2 C 0.366153 6 C 0.367423 10 C 0.367431 14 C 0.350502 17 C 0.354123 18 N -0.394474 Electronic spatial extent (au): = 1143.2438 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2539 Y= -5.7258 Z= 0.2487 Tot= 7.7750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9312 YY= -40.1211 ZZ= -34.4695 XY= 8.6010 XZ= -1.5208 YZ= 3.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5761 YY= -5.6139 ZZ= 0.0378 XY= 8.6010 XZ= -1.5208 YZ= 3.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 128.8076 YYY= -35.1092 ZZZ= 35.3002 XYY= 56.6797 XXY= -16.6301 XXZ= 15.2825 XZZ= 47.2346 YZZ= -6.3391 YYZ= 21.4268 XYZ= -5.5284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.0696 YYYY= -576.4676 ZZZZ= -271.0855 XXXY= 48.4292 XXXZ= -58.7290 YYYX= 62.9055 YYYZ= 105.7829 ZZZX= -52.6296 ZZZY= 83.3907 XXYY= -200.4549 XXZZ= -143.4896 YYZZ= -143.5813 XXYZ= 36.1814 YYXZ= -34.3328 ZZXY= 19.0483 N-N= 3.159057549717D+02 E-N=-1.330070476184D+03 KE= 3.033943305469D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\17 -Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int egral=grid=ultrafine scf=conver=9\\CH2CN Optimisation\\1,1\N,-1.260509 3191,-0.6554037288,0.0141778678\C,-0.7360312912,-2.0725776947,-0.02423 3336\H,-1.1074049278,-2.5656179318,-0.9230739655\H,0.3540918033,-2.049 048036,-0.0281112794\H,-1.0933370387,-2.5967332286,0.8617936151\C,-2.7 742412085,-0.6769326696,0.023599344\H,-3.1440164864,0.3478777098,0.043 6265735\H,-3.1249693745,-1.1878763378,-0.8736369531\H,-3.1030730167,-1 .2138747496,0.9130313447\C,-0.7535379201,0.0374406025,1.2611094246\H,0 .3368178589,0.0359529494,1.2464525123\H,-1.129702014,1.059994778,1.277 1740674\H,-1.1171312764,-0.5117656431,2.1292655639\C,-0.7539360923,0.0 68102085,-1.2306938262\H,0.3388884416,0.0314519637,-1.2166124833\H,-1. 1124795359,-0.4816033899,-2.1053891836\C,-1.2152986268,1.4524327271,-1 .2764224253\N,-1.5929590756,2.5487019844,-1.2925812208\\Version=ES64L- G09RevD.01\HF=-306.393762\RMSD=5.127e-10\RMSF=5.251e-07\Dipole=0.38185 29,-2.1486978,0.6167878\Quadrupole=4.1456573,-4.1737609,0.0281036,6.39 46594,-1.1306543,2.2331155\PG=C01 [X(C5H11N2)]\\@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 25 minutes 7.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 17:52:00 2014.