Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86662/Gau-12791.inp" -scrdir="/home/scan-user-1/run/86662/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12792. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367287.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=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; ----------------------------- N(CH3)3(CH2CN) + Optimisation ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.1041 1.49575 0. H -4.46076 2.50456 0.00002 H -4.46078 0.99136 -0.87366 H -4.46078 0.99133 0.87364 C -2.05079 0.04379 0. H -0.98079 0.04378 0. H -2.40746 -0.4606 0.87365 C -2.05076 2.22168 1.2574 H -0.98076 2.2215 1.2575 H -2.40726 3.23055 1.25731 H -2.40759 1.7174 2.13106 C -2.05076 2.22168 -1.2574 H -0.98076 2.22336 -1.25643 H -2.40584 1.71616 -2.13105 H -2.40901 3.22993 -1.25838 N -2.5641 1.49573 0. C -2.56413 -0.68216 -1.2574 N -2.95081 -1.22899 -2.20454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,16) 1.54 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(8,16) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4713 estimate D2E/DX2 ! ! A10 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! A14 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,8,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4712 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4712 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.4713 estimate D2E/DX2 ! ! A31 L(5,17,18,3,-1) 180.0 estimate D2E/DX2 ! ! A32 L(5,17,18,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,16,8) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.0011 estimate D2E/DX2 ! ! D5 D(3,1,16,8) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.9989 estimate D2E/DX2 ! ! D8 D(4,1,16,8) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 179.9999 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -60.0001 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 59.9999 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -60.0001 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 59.9999 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 179.9999 estimate D2E/DX2 ! ! D16 D(17,5,16,1) 59.9999 estimate D2E/DX2 ! ! D17 D(17,5,16,8) 179.9998 estimate D2E/DX2 ! ! D18 D(17,5,16,12) -60.0001 estimate D2E/DX2 ! ! D19 D(9,8,16,1) 179.9889 estimate D2E/DX2 ! ! D20 D(9,8,16,5) 59.9889 estimate D2E/DX2 ! ! D21 D(9,8,16,12) -60.0111 estimate D2E/DX2 ! ! D22 D(10,8,16,1) -60.0111 estimate D2E/DX2 ! ! D23 D(10,8,16,5) 179.9889 estimate D2E/DX2 ! ! D24 D(10,8,16,12) 59.9889 estimate D2E/DX2 ! ! D25 D(11,8,16,1) 59.9889 estimate D2E/DX2 ! ! D26 D(11,8,16,5) -60.0111 estimate D2E/DX2 ! ! D27 D(11,8,16,12) 179.9889 estimate D2E/DX2 ! ! D28 D(13,12,16,1) 179.8889 estimate D2E/DX2 ! ! D29 D(13,12,16,5) -60.1111 estimate D2E/DX2 ! ! D30 D(13,12,16,8) 59.8889 estimate D2E/DX2 ! ! D31 D(14,12,16,1) -60.1111 estimate D2E/DX2 ! ! D32 D(14,12,16,5) 59.8889 estimate D2E/DX2 ! ! D33 D(14,12,16,8) 179.8889 estimate D2E/DX2 ! ! D34 D(15,12,16,1) 59.8889 estimate D2E/DX2 ! ! D35 D(15,12,16,5) 179.8889 estimate D2E/DX2 ! ! D36 D(15,12,16,8) -60.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.104103 1.495745 0.000000 2 1 0 -4.460756 2.504556 0.000020 3 1 0 -4.460775 0.991364 -0.873661 4 1 0 -4.460776 0.991330 0.873642 5 6 0 -2.050787 0.043794 0.000000 6 1 0 -0.980787 0.043782 -0.000002 7 1 0 -2.407458 -0.460604 0.873653 8 6 0 -2.050760 2.221683 1.257405 9 1 0 -0.980760 2.221500 1.257502 10 1 0 -2.407255 3.230549 1.257307 11 1 0 -2.407593 1.717397 2.131056 12 6 0 -2.050760 2.221683 -1.257405 13 1 0 -0.980762 2.223364 -1.256427 14 1 0 -2.405835 1.716156 -2.131055 15 1 0 -2.409011 3.229927 -1.258384 16 7 0 -2.564103 1.495726 0.000000 17 6 0 -2.564132 -0.682163 -1.257403 18 7 0 -2.950808 -1.228988 -2.204538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 3.444314 2.732986 2.732969 0.000000 6 H 3.444314 4.262112 3.710998 3.710987 1.070000 7 H 2.732979 3.710989 3.062258 2.514802 1.070000 8 C 2.514809 2.732968 3.444314 2.732987 2.514809 9 H 3.444314 3.711032 4.262112 3.710953 2.732887 10 H 2.733067 2.514897 3.711054 3.062392 3.444314 11 H 2.732888 3.062094 3.710931 2.514722 2.733067 12 C 2.514809 2.732986 2.732968 3.444314 2.514809 13 H 3.444313 3.710537 3.711445 4.262111 2.733877 14 H 2.733878 3.063618 2.515778 3.711651 2.732077 15 H 2.732078 2.513842 3.060868 3.710335 3.444313 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 C 2.948874 3.915798 2.558360 3.307444 1.540000 18 N 3.689749 4.591227 2.996864 4.084728 2.700000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.732978 2.732976 0.000000 9 H 2.514712 3.062105 1.070000 0.000000 10 H 3.710947 3.711038 1.070000 1.747303 0.000000 11 H 3.062380 2.514906 1.070000 1.747303 1.747303 12 C 2.732976 3.444314 2.514810 2.733068 2.732888 13 H 2.515787 3.711655 2.732078 2.513930 3.060746 14 H 3.060879 3.710330 3.444314 3.710597 3.711386 15 H 3.711451 4.262112 2.733879 3.063741 2.515692 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 C 2.148263 2.148263 3.875581 4.154886 4.653783 18 N 3.218836 3.218835 4.970137 5.269979 5.671622 11 12 13 14 15 11 H 0.000000 12 C 3.444315 0.000000 13 H 3.710376 1.070000 0.000000 14 H 4.262112 1.070000 1.747303 0.000000 15 H 3.711611 1.070000 1.747303 1.747303 0.000000 16 N 2.148263 1.540000 2.148263 2.148263 2.148263 17 C 4.155003 2.948876 3.308950 2.557393 3.915164 18 N 5.270071 3.689753 4.086408 2.996042 4.590280 16 17 18 16 N 0.000000 17 C 2.514809 0.000000 18 N 3.526131 1.160000 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): 4.4062635 1.7025133 1.6934129 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 312.5791388718 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= 1.28D-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=85137826. 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) = -306.385332952 A.U. after 15 cycles NFock= 15 Conv=0.52D-09 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66946 -14.51254 -10.47443 -10.42569 -10.41946 Alpha occ. eigenvalues -- -10.41945 -10.40446 -1.19925 -1.07380 -0.96295 Alpha occ. eigenvalues -- -0.93807 -0.93541 -0.83777 -0.73309 -0.72159 Alpha occ. eigenvalues -- -0.71624 -0.66491 -0.65262 -0.62004 -0.60975 Alpha occ. eigenvalues -- -0.59954 -0.59698 -0.59292 -0.59256 -0.52229 Alpha occ. eigenvalues -- -0.50656 -0.50021 Alpha virt. eigenvalues -- -0.17797 -0.13408 -0.12083 -0.08635 -0.08138 Alpha virt. eigenvalues -- -0.07947 -0.06131 -0.04157 -0.03684 -0.03523 Alpha virt. eigenvalues -- -0.03022 -0.01723 -0.01651 0.00406 0.00604 Alpha virt. eigenvalues -- 0.02790 0.02880 0.03751 0.17660 0.27225 Alpha virt. eigenvalues -- 0.27277 0.28131 0.29189 0.34491 0.35093 Alpha virt. eigenvalues -- 0.39342 0.42622 0.44913 0.46947 0.48235 Alpha virt. eigenvalues -- 0.52542 0.53075 0.55544 0.57824 0.59223 Alpha virt. eigenvalues -- 0.61705 0.62279 0.63683 0.64621 0.67407 Alpha virt. eigenvalues -- 0.68566 0.68885 0.69441 0.72861 0.73993 Alpha virt. eigenvalues -- 0.74203 0.75817 0.77921 0.79268 0.79804 Alpha virt. eigenvalues -- 0.81180 0.82348 0.99885 1.03630 1.09175 Alpha virt. eigenvalues -- 1.23113 1.23549 1.24822 1.25451 1.27702 Alpha virt. eigenvalues -- 1.29830 1.35080 1.37535 1.44077 1.50813 Alpha virt. eigenvalues -- 1.53735 1.57708 1.58085 1.59197 1.62321 Alpha virt. eigenvalues -- 1.63572 1.63853 1.65425 1.67088 1.74610 Alpha virt. eigenvalues -- 1.77951 1.82623 1.82935 1.84038 1.84244 Alpha virt. eigenvalues -- 1.87734 1.88628 1.89097 1.90669 1.92931 Alpha virt. eigenvalues -- 1.93265 1.94837 1.95196 1.97211 2.07704 Alpha virt. eigenvalues -- 2.11841 2.13416 2.18024 2.21195 2.21959 Alpha virt. eigenvalues -- 2.31207 2.38185 2.40842 2.44171 2.44703 Alpha virt. eigenvalues -- 2.46254 2.49629 2.50697 2.52455 2.53438 Alpha virt. eigenvalues -- 2.60532 2.68919 2.69714 2.70613 2.71787 Alpha virt. eigenvalues -- 2.71823 2.75357 2.75410 2.79606 2.94725 Alpha virt. eigenvalues -- 3.03046 3.07832 3.08303 3.17507 3.23843 Alpha virt. eigenvalues -- 3.24383 3.25349 3.25560 3.26827 3.33108 Alpha virt. eigenvalues -- 3.34684 3.86741 3.94360 4.04447 4.29241 Alpha virt. eigenvalues -- 4.32335 4.33029 4.50910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935379 0.391899 0.389841 0.390954 -0.040658 0.003238 2 H 0.391899 0.486700 -0.021423 -0.023835 0.003486 -0.000130 3 H 0.389841 -0.021423 0.465931 -0.022933 -0.005346 0.000108 4 H 0.390954 -0.023835 -0.022933 0.494158 -0.001166 0.000010 5 C -0.040658 0.003486 -0.005346 -0.001166 5.000036 0.388653 6 H 0.003238 -0.000130 0.000108 0.000010 0.388653 0.464371 7 H -0.002411 -0.000043 -0.000269 0.002718 0.388648 -0.022322 8 C -0.039555 -0.002274 0.003149 -0.002241 -0.039506 -0.001587 9 H 0.003345 0.000025 -0.000152 0.000001 -0.002307 0.002726 10 H -0.002487 0.002448 -0.000008 -0.000322 0.003085 -0.000039 11 H -0.002384 -0.000351 0.000015 0.002687 -0.002309 -0.000352 12 C -0.040158 -0.002642 -0.002419 0.003294 -0.040673 -0.002403 13 H 0.003294 0.000024 0.000029 -0.000166 -0.001169 0.002714 14 H -0.002425 -0.000293 0.002288 0.000029 -0.005353 -0.000271 15 H -0.002638 0.002691 -0.000295 0.000025 0.003487 -0.000043 16 N 0.231623 -0.025920 -0.026605 -0.027926 0.223932 -0.028317 17 C -0.006707 0.000195 0.010147 -0.000953 0.270187 -0.027267 18 N -0.001756 0.000029 0.002446 -0.000012 -0.063815 -0.000170 7 8 9 10 11 12 1 C -0.002411 -0.039555 0.003345 -0.002487 -0.002384 -0.040158 2 H -0.000043 -0.002274 0.000025 0.002448 -0.000351 -0.002642 3 H -0.000269 0.003149 -0.000152 -0.000008 0.000015 -0.002419 4 H 0.002718 -0.002241 0.000001 -0.000322 0.002687 0.003294 5 C 0.388648 -0.039506 -0.002307 0.003085 -0.002309 -0.040673 6 H -0.022322 -0.001587 0.002726 -0.000039 -0.000352 -0.002403 7 H 0.464372 -0.001584 -0.000353 -0.000039 0.002724 0.003237 8 C -0.001584 4.904763 0.391806 0.394436 0.391808 -0.039555 9 H -0.000353 0.391806 0.492387 -0.023252 -0.024519 -0.002392 10 H -0.000039 0.394436 -0.023252 0.481543 -0.023253 -0.002480 11 H 0.002724 0.391808 -0.024519 -0.023253 0.492384 0.003345 12 C 0.003237 -0.039555 -0.002392 -0.002480 0.003345 4.935417 13 H 0.000009 -0.002241 0.002691 -0.000324 0.000002 0.390950 14 H 0.000109 0.003148 0.000015 -0.000008 -0.000152 0.389827 15 H -0.000130 -0.002273 -0.000349 0.002444 0.000024 0.391903 16 N -0.028313 0.233463 -0.027026 -0.025262 -0.027028 0.231639 17 C -0.027264 0.003327 0.000056 -0.000155 0.000056 -0.006723 18 N -0.000170 -0.000034 0.000001 0.000000 0.000001 -0.001761 13 14 15 16 17 18 1 C 0.003294 -0.002425 -0.002638 0.231623 -0.006707 -0.001756 2 H 0.000024 -0.000293 0.002691 -0.025920 0.000195 0.000029 3 H 0.000029 0.002288 -0.000295 -0.026605 0.010147 0.002446 4 H -0.000166 0.000029 0.000025 -0.027926 -0.000953 -0.000012 5 C -0.001169 -0.005353 0.003487 0.223932 0.270187 -0.063815 6 H 0.002714 -0.000271 -0.000043 -0.028317 -0.027267 -0.000170 7 H 0.000009 0.000109 -0.000130 -0.028313 -0.027264 -0.000170 8 C -0.002241 0.003148 -0.002273 0.233463 0.003327 -0.000034 9 H 0.002691 0.000015 -0.000349 -0.027026 0.000056 0.000001 10 H -0.000324 -0.000008 0.002444 -0.025262 -0.000155 0.000000 11 H 0.000002 -0.000152 0.000024 -0.027028 0.000056 0.000001 12 C 0.390950 0.389827 0.391903 0.231639 -0.006723 -0.001761 13 H 0.494171 -0.022933 -0.023837 -0.027925 -0.000946 -0.000012 14 H -0.022933 0.465919 -0.021418 -0.026606 0.010172 0.002452 15 H -0.023837 -0.021418 0.486687 -0.025922 0.000195 0.000029 16 N -0.027925 -0.026606 -0.025922 6.841444 -0.035460 -0.000664 17 C -0.000946 0.010172 0.000195 -0.035460 4.693326 0.778022 18 N -0.000012 0.002452 0.000029 -0.000664 0.778022 6.676623 Mulliken charges: 1 1 C -0.208394 2 H 0.189413 3 H 0.205496 4 H 0.185678 5 C -0.079211 6 H 0.221081 7 H 0.221079 8 C -0.195051 9 H 0.187296 10 H 0.193671 11 H 0.187301 12 C -0.208405 13 H 0.185668 14 H 0.205500 15 H 0.189420 16 N -0.429126 17 C 0.339792 18 N -0.391207 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372192 5 C 0.362949 8 C 0.373217 12 C 0.372183 16 N -0.429126 17 C 0.339792 18 N -0.391207 Electronic spatial extent (au): = 2344.6672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4997 Y= 8.6678 Z= 2.1894 Tot= 14.5660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9011 YY= -24.5019 ZZ= -40.0073 XY= -23.0780 XZ= -6.8158 YZ= -3.2251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.9023 YY= -0.6984 ZZ= -16.2038 XY= -23.0780 XZ= -6.8158 YZ= -3.2251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 203.9642 YYY= -63.9681 ZZZ= 67.6575 XYY= 67.0287 XXY= 34.2931 XXZ= 38.8008 XZZ= 109.2567 YZZ= -17.5897 YYZ= 21.9120 XYZ= 10.1124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1430.4956 YYYY= -560.2466 ZZZZ= -420.5574 XXXY= 32.4923 XXXZ= -215.4751 YYYX= 154.5111 YYYZ= -62.1947 ZZZX= -195.6311 ZZZY= -77.7190 XXYY= -313.2870 XXZZ= -396.9629 YYZZ= -164.4225 XXYZ= -50.7779 YYXZ= -63.1542 ZZXY= 44.7014 N-N= 3.125791388718D+02 E-N=-1.323528204181D+03 KE= 3.034130118357D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018910128 0.000196279 -0.000193008 2 1 -0.000883640 0.014737824 0.000188697 3 1 -0.001822467 -0.006982535 -0.012410349 4 1 -0.001796407 -0.007287578 0.013060390 5 6 -0.026126633 -0.002880061 -0.044325165 6 1 0.015337144 0.002434222 -0.000789273 7 1 -0.006900797 -0.005427260 0.012830368 8 6 -0.005632213 -0.012732295 -0.016546960 9 1 0.014720753 -0.001218758 -0.002752073 10 1 -0.006545450 0.012511590 -0.003470993 11 1 -0.006588151 -0.008744424 0.010292032 12 6 -0.006544768 -0.008804190 0.015403110 13 1 0.014696712 -0.001438626 0.002972305 14 1 -0.006218846 -0.008557831 -0.009708774 15 1 -0.006519007 0.012748126 0.003615752 16 7 -0.002417829 0.004626243 -0.001285654 17 6 0.014254289 0.015754405 0.032379875 18 7 0.000077182 0.001064869 0.000739720 ------------------------------------------------------------------- Cartesian Forces: Max 0.044325165 RMS 0.012032046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039747951 RMS 0.007697887 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.04867 0.04867 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.27794 RFO step: Lambda=-1.58690499D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04396675 RMS(Int)= 0.00056515 Iteration 2 RMS(Cart)= 0.00092533 RMS(Int)= 0.00012758 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00012758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01419 0.00000 0.03655 0.03655 2.05856 R2 2.02201 0.01403 0.00000 0.03615 0.03615 2.05816 R3 2.02201 0.01470 0.00000 0.03787 0.03787 2.05987 R4 2.91018 -0.01441 0.00000 -0.04786 -0.04786 2.86232 R5 2.02201 0.01534 0.00000 0.03951 0.03951 2.06152 R6 2.02201 0.01533 0.00000 0.03950 0.03950 2.06151 R7 2.91018 -0.01144 0.00000 -0.03800 -0.03800 2.87218 R8 2.91018 -0.03975 0.00000 -0.13203 -0.13203 2.77815 R9 2.02201 0.01472 0.00000 0.03792 0.03792 2.05993 R10 2.02201 0.01398 0.00000 0.03601 0.03601 2.05802 R11 2.02201 0.01472 0.00000 0.03793 0.03793 2.05993 R12 2.91018 -0.01634 0.00000 -0.05427 -0.05427 2.85591 R13 2.02201 0.01470 0.00000 0.03786 0.03786 2.05987 R14 2.02201 0.01403 0.00000 0.03615 0.03615 2.05816 R15 2.02201 0.01419 0.00000 0.03656 0.03656 2.05857 R16 2.91018 -0.01441 0.00000 -0.04787 -0.04787 2.86231 R17 2.19208 -0.00113 0.00000 -0.00087 -0.00087 2.19121 A1 1.91063 0.00360 0.00000 0.02017 0.01993 1.93056 A2 1.91063 0.00363 0.00000 0.01874 0.01841 1.92904 A3 1.91063 -0.00463 0.00000 -0.02744 -0.02771 1.88292 A4 1.91063 0.00328 0.00000 0.02086 0.02076 1.93139 A5 1.91063 -0.00268 0.00000 -0.01430 -0.01447 1.89617 A6 1.91063 -0.00320 0.00000 -0.01804 -0.01825 1.89238 A7 1.91063 0.00296 0.00000 0.01401 0.01372 1.92435 A8 1.91063 -0.00361 0.00000 -0.01989 -0.01997 1.89066 A9 1.91063 -0.00034 0.00000 0.00219 0.00230 1.91294 A10 1.91063 -0.00361 0.00000 -0.01988 -0.01996 1.89068 A11 1.91063 -0.00034 0.00000 0.00219 0.00231 1.91294 A12 1.91063 0.00495 0.00000 0.02138 0.02149 1.93212 A13 1.91063 0.00346 0.00000 0.01820 0.01792 1.92855 A14 1.91063 0.00319 0.00000 0.02106 0.02098 1.93162 A15 1.91063 -0.00273 0.00000 -0.01478 -0.01494 1.89569 A16 1.91063 0.00346 0.00000 0.01818 0.01790 1.92853 A17 1.91063 -0.00464 0.00000 -0.02787 -0.02814 1.88249 A18 1.91063 -0.00273 0.00000 -0.01480 -0.01497 1.89567 A19 1.91063 0.00329 0.00000 0.02088 0.02077 1.93140 A20 1.91063 0.00363 0.00000 0.01876 0.01842 1.92906 A21 1.91063 -0.00320 0.00000 -0.01804 -0.01826 1.89238 A22 1.91063 0.00361 0.00000 0.02017 0.01993 1.93057 A23 1.91063 -0.00268 0.00000 -0.01432 -0.01449 1.89614 A24 1.91063 -0.00463 0.00000 -0.02744 -0.02772 1.88291 A25 1.91063 0.00136 0.00000 0.01337 0.01322 1.92385 A26 1.91063 0.00035 0.00000 -0.00262 -0.00255 1.90808 A27 1.91063 -0.00087 0.00000 0.00265 0.00249 1.91312 A28 1.91063 -0.00257 0.00000 -0.02417 -0.02410 1.88653 A29 1.91063 0.00136 0.00000 0.01336 0.01321 1.92384 A30 1.91063 0.00036 0.00000 -0.00259 -0.00252 1.90811 A31 3.14159 -0.00121 0.00000 -0.01873 -0.01873 3.12286 A32 3.14159 -0.00069 0.00000 -0.01068 -0.01068 3.13091 D1 3.14157 -0.00148 0.00000 -0.01923 -0.01921 3.12236 D2 1.04718 0.00061 0.00000 0.00379 0.00383 1.05101 D3 -1.04722 0.00049 0.00000 0.00695 0.00697 -1.04025 D4 -1.04722 -0.00154 0.00000 -0.02008 -0.02006 -1.06727 D5 3.14157 0.00055 0.00000 0.00293 0.00299 -3.13862 D6 1.04718 0.00043 0.00000 0.00609 0.00612 1.05330 D7 1.04718 -0.00112 0.00000 -0.01434 -0.01441 1.03277 D8 -1.04722 0.00097 0.00000 0.00868 0.00863 -1.03858 D9 3.14157 0.00085 0.00000 0.01184 0.01177 -3.12985 D10 3.14159 0.00070 0.00000 0.01335 0.01333 -3.12827 D11 -1.04720 0.00040 0.00000 0.00353 0.00342 -1.04378 D12 1.04720 0.00010 0.00000 -0.00626 -0.00646 1.04073 D13 -1.04720 -0.00010 0.00000 0.00616 0.00636 -1.04084 D14 1.04719 -0.00040 0.00000 -0.00366 -0.00355 1.04364 D15 3.14159 -0.00070 0.00000 -0.01346 -0.01343 3.12816 D16 1.04719 0.00030 0.00000 0.00976 0.00985 1.05705 D17 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D18 -1.04720 -0.00030 0.00000 -0.00985 -0.00994 -1.05714 D19 3.14140 0.00060 0.00000 0.00377 0.00376 -3.13802 D20 1.04700 0.00028 0.00000 0.00380 0.00374 1.05075 D21 -1.04739 -0.00004 0.00000 0.00382 0.00371 -1.04368 D22 -1.04739 0.00032 0.00000 -0.00005 0.00000 -1.04739 D23 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D24 1.04700 -0.00032 0.00000 0.00000 -0.00005 1.04695 D25 1.04700 0.00003 0.00000 -0.00391 -0.00380 1.04320 D26 -1.04739 -0.00028 0.00000 -0.00388 -0.00382 -1.05121 D27 3.14140 -0.00060 0.00000 -0.00386 -0.00385 3.13755 D28 3.13965 -0.00085 0.00000 -0.01163 -0.01155 3.12810 D29 -1.04914 0.00113 0.00000 0.01456 0.01463 -1.03451 D30 1.04526 -0.00096 0.00000 -0.00845 -0.00840 1.03686 D31 -1.04914 -0.00043 0.00000 -0.00588 -0.00591 -1.05505 D32 1.04526 0.00155 0.00000 0.02030 0.02027 1.06553 D33 3.13965 -0.00054 0.00000 -0.00270 -0.00276 3.13689 D34 1.04526 -0.00049 0.00000 -0.00675 -0.00677 1.03849 D35 3.13965 0.00148 0.00000 0.01943 0.01942 -3.12412 D36 -1.04914 -0.00061 0.00000 -0.00357 -0.00362 -1.05275 Item Value Threshold Converged? Maximum Force 0.039748 0.000015 NO RMS Force 0.007698 0.000010 NO Maximum Displacement 0.125649 0.000060 NO RMS Displacement 0.044192 0.000040 NO Predicted change in Energy=-8.374110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.089319 1.507697 -0.008158 2 1 0 -4.413302 2.547660 0.005263 3 1 0 -4.449150 1.005531 -0.905128 4 1 0 -4.432507 0.988885 0.886962 5 6 0 -2.063529 0.061158 -0.010823 6 1 0 -0.972927 0.086478 -0.005361 7 1 0 -2.434448 -0.430258 0.889734 8 6 0 -2.058522 2.182537 1.222175 9 1 0 -0.968762 2.168214 1.200562 10 1 0 -2.426716 3.207415 1.212173 11 1 0 -2.433107 1.650906 2.096993 12 6 0 -2.067968 2.222331 -1.245961 13 1 0 -0.978141 2.211699 -1.227442 14 1 0 -2.442222 1.713486 -2.133215 15 1 0 -2.440743 3.245071 -1.204491 16 7 0 -2.574761 1.492465 -0.019306 17 6 0 -2.534077 -0.665831 -1.198832 18 7 0 -2.917019 -1.218645 -2.143437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089344 0.000000 3 H 1.089130 1.791161 0.000000 4 H 1.090037 1.790961 1.792244 0.000000 5 C 2.489239 3.421168 2.717133 2.697916 0.000000 6 H 3.425167 4.230096 3.706530 3.685006 1.090909 7 H 2.701939 3.683225 3.056476 2.450758 1.090905 8 C 2.468455 2.675665 3.409672 2.678241 2.453683 9 H 3.411036 3.665730 4.230705 3.672423 2.665644 10 H 2.672545 2.416285 3.663536 3.008460 3.395079 11 H 2.682389 3.016733 3.673373 2.429001 2.665854 12 C 2.475625 2.678058 2.695700 3.414936 2.489228 13 H 3.414924 3.665073 3.688717 4.230676 2.698714 14 H 2.696506 3.025573 2.457063 3.688868 2.716274 15 H 2.677216 2.416790 3.023054 3.664924 3.421175 16 N 1.514676 2.119970 2.129582 2.127471 1.519892 17 C 2.925869 3.912526 2.558754 3.269963 1.470134 18 N 3.656042 4.587028 2.971161 4.043910 2.629522 6 7 8 9 10 6 H 0.000000 7 H 1.790043 0.000000 8 C 2.660606 2.660552 0.000000 9 H 2.405805 2.999485 1.090068 0.000000 10 H 3.651868 3.651943 1.089055 1.790448 0.000000 11 H 2.999910 2.405976 1.090070 1.793182 1.790437 12 C 2.701864 3.425161 2.468475 2.682659 2.672361 13 H 2.451546 3.685540 2.677443 2.428412 3.006916 14 H 3.055117 3.705930 3.409674 3.673136 3.663835 15 H 3.683627 4.230114 2.676524 3.018382 2.416999 16 N 2.131400 2.131409 1.511284 2.126957 2.116485 17 C 2.104169 2.104170 3.768372 4.029779 4.563607 18 N 3.170837 3.170892 4.861317 5.142845 5.575888 11 12 13 14 15 11 H 0.000000 12 C 3.411040 0.000000 13 H 3.671960 1.090036 0.000000 14 H 4.230681 1.089132 1.792253 0.000000 15 H 3.666227 1.089347 1.790974 1.791167 0.000000 16 N 2.126944 1.514670 2.127460 2.129560 2.119965 17 C 4.029880 2.925911 3.271381 2.557861 3.912019 18 N 5.142931 3.656045 4.045436 2.970341 4.586198 16 17 18 16 N 0.000000 17 C 2.459914 0.000000 18 N 3.461097 1.159537 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): 4.4883947 1.7661350 1.7503987 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 316.3629716617 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= 0.010910 0.025572 0.032586 Rot= 0.999993 0.003011 0.001066 -0.001844 Ang= 0.42 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=85137826. 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) = -306.393483410 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 6 0.002218245 -0.000259164 -0.000172665 2 1 -0.000988694 -0.000202899 0.000093651 3 1 -0.001093341 0.000089990 0.000127459 4 1 -0.001103955 0.000162824 -0.000102030 5 6 -0.004624645 -0.004142622 -0.009942485 6 1 0.001401565 0.000186005 0.002083954 7 1 0.001148608 0.000102703 0.002242546 8 6 -0.000505972 -0.001397446 -0.001627171 9 1 0.000127035 0.000743503 0.001018371 10 1 0.000681289 0.000521496 0.001410594 11 1 0.000438723 0.000850001 0.000830585 12 6 -0.000756667 -0.001310972 0.001655121 13 1 0.000204469 0.000620898 -0.000909192 14 1 0.000421571 0.000631125 -0.000801527 15 1 0.000506182 0.000331941 -0.000819857 16 7 -0.000109904 0.002096842 0.001023453 17 6 0.002032781 0.001007451 0.003898893 18 7 0.000002710 -0.000031677 -0.000009699 ------------------------------------------------------------------- Cartesian Forces: Max 0.009942485 RMS 0.001942524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277118 RMS 0.001016431 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.15D-03 DEPred=-8.37D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0584D-01 Trust test= 9.73D-01 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04559 Eigenvalues --- 0.04782 0.04867 0.04871 0.04888 0.05661 Eigenvalues --- 0.05875 0.05889 0.05889 0.05965 0.05967 Eigenvalues --- 0.05968 0.06109 0.14265 0.14485 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16920 Eigenvalues --- 0.22105 0.27074 0.28519 0.28519 0.28519 Eigenvalues --- 0.30244 0.36879 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37930 1.27794 RFO step: Lambda=-5.34526799D-04 EMin= 2.29999971D-03 Quartic linear search produced a step of 0.00814. Iteration 1 RMS(Cart)= 0.01450172 RMS(Int)= 0.00010769 Iteration 2 RMS(Cart)= 0.00014136 RMS(Int)= 0.00004097 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 0.00010 0.00030 0.00121 0.00151 2.06007 R2 2.05816 0.00022 0.00029 0.00151 0.00180 2.05996 R3 2.05987 0.00019 0.00031 0.00148 0.00178 2.06166 R4 2.86232 0.00097 -0.00039 0.00219 0.00180 2.86412 R5 2.06152 0.00142 0.00032 0.00484 0.00517 2.06668 R6 2.06151 0.00141 0.00032 0.00484 0.00516 2.06667 R7 2.87218 0.00269 -0.00031 0.00851 0.00820 2.88038 R8 2.77815 -0.00428 -0.00108 -0.01845 -0.01953 2.75862 R9 2.05993 0.00010 0.00031 0.00124 0.00154 2.06147 R10 2.05802 0.00025 0.00029 0.00159 0.00189 2.05990 R11 2.05993 0.00010 0.00031 0.00125 0.00156 2.06149 R12 2.85591 0.00192 -0.00044 0.00540 0.00495 2.86087 R13 2.05987 0.00018 0.00031 0.00147 0.00178 2.06165 R14 2.05816 0.00021 0.00029 0.00151 0.00180 2.05996 R15 2.05857 0.00011 0.00030 0.00123 0.00153 2.06010 R16 2.86231 0.00097 -0.00039 0.00219 0.00180 2.86411 R17 2.19121 0.00002 -0.00001 -0.00001 -0.00001 2.19119 A1 1.93056 -0.00105 0.00016 -0.00600 -0.00586 1.92470 A2 1.92904 -0.00112 0.00015 -0.00716 -0.00703 1.92201 A3 1.88292 0.00103 -0.00023 0.00557 0.00532 1.88824 A4 1.93139 -0.00111 0.00017 -0.00601 -0.00588 1.92551 A5 1.89617 0.00120 -0.00012 0.00741 0.00726 1.90343 A6 1.89238 0.00120 -0.00015 0.00706 0.00688 1.89927 A7 1.92435 -0.00103 0.00011 -0.02124 -0.02138 1.90298 A8 1.89066 -0.00096 -0.00016 -0.00847 -0.00877 1.88189 A9 1.91294 -0.00033 0.00002 0.00815 0.00813 1.92107 A10 1.89068 -0.00096 -0.00016 -0.00854 -0.00883 1.88185 A11 1.91294 -0.00033 0.00002 0.00816 0.00814 1.92108 A12 1.93212 0.00359 0.00017 0.02140 0.02154 1.95366 A13 1.92855 -0.00152 0.00015 -0.00921 -0.00911 1.91944 A14 1.93162 -0.00122 0.00017 -0.00697 -0.00684 1.92478 A15 1.89569 0.00127 -0.00012 0.00766 0.00749 1.90318 A16 1.92853 -0.00152 0.00015 -0.00919 -0.00909 1.91944 A17 1.88249 0.00190 -0.00023 0.01117 0.01089 1.89339 A18 1.89567 0.00127 -0.00012 0.00765 0.00749 1.90316 A19 1.93140 -0.00111 0.00017 -0.00602 -0.00589 1.92552 A20 1.92906 -0.00112 0.00015 -0.00716 -0.00703 1.92202 A21 1.89238 0.00120 -0.00015 0.00705 0.00687 1.89925 A22 1.93057 -0.00105 0.00016 -0.00601 -0.00587 1.92470 A23 1.89614 0.00119 -0.00012 0.00740 0.00725 1.90340 A24 1.88291 0.00104 -0.00023 0.00561 0.00536 1.88828 A25 1.92385 0.00004 0.00011 -0.00002 0.00009 1.92393 A26 1.90808 0.00012 -0.00002 0.00141 0.00139 1.90947 A27 1.91312 -0.00007 0.00002 0.00086 0.00087 1.91400 A28 1.88653 -0.00026 -0.00020 -0.00372 -0.00392 1.88261 A29 1.92384 0.00004 0.00011 0.00002 0.00012 1.92396 A30 1.90811 0.00013 -0.00002 0.00144 0.00141 1.90952 A31 3.12286 0.00005 -0.00015 0.00056 0.00041 3.12327 A32 3.13091 0.00003 -0.00009 0.00037 0.00029 3.13120 D1 3.12236 -0.00012 -0.00016 -0.00371 -0.00387 3.11849 D2 1.05101 0.00010 0.00003 -0.00001 0.00002 1.05103 D3 -1.04025 -0.00009 0.00006 -0.00315 -0.00309 -1.04335 D4 -1.06727 -0.00011 -0.00016 -0.00350 -0.00366 -1.07093 D5 -3.13862 0.00011 0.00002 0.00021 0.00024 -3.13839 D6 1.05330 -0.00007 0.00005 -0.00293 -0.00288 1.05042 D7 1.03277 -0.00004 -0.00012 -0.00229 -0.00241 1.03036 D8 -1.03858 0.00018 0.00007 0.00142 0.00149 -1.03709 D9 -3.12985 -0.00001 0.00010 -0.00173 -0.00163 -3.13147 D10 -3.12827 0.00114 0.00011 0.01764 0.01768 -3.11058 D11 -1.04378 0.00116 0.00003 0.01707 0.01704 -1.02674 D12 1.04073 0.00118 -0.00005 0.01657 0.01645 1.05719 D13 -1.04084 -0.00118 0.00005 -0.01747 -0.01736 -1.05820 D14 1.04364 -0.00116 -0.00003 -0.01804 -0.01800 1.02564 D15 3.12816 -0.00114 -0.00011 -0.01854 -0.01859 3.10957 D16 1.05705 -0.00002 0.00008 0.00007 0.00015 1.05719 D17 3.14153 0.00000 0.00000 -0.00050 -0.00050 3.14103 D18 -1.05714 0.00002 -0.00008 -0.00100 -0.00108 -1.05822 D19 -3.13802 -0.00002 0.00003 -0.00106 -0.00103 -3.13905 D20 1.05075 0.00001 0.00003 0.00036 0.00039 1.05114 D21 -1.04368 0.00005 0.00003 0.00172 0.00175 -1.04193 D22 -1.04739 -0.00003 0.00000 -0.00136 -0.00136 -1.04875 D23 3.14138 0.00000 0.00000 0.00006 0.00006 3.14144 D24 1.04695 0.00003 0.00000 0.00142 0.00142 1.04837 D25 1.04320 -0.00005 -0.00003 -0.00164 -0.00167 1.04154 D26 -1.05121 -0.00001 -0.00003 -0.00022 -0.00025 -1.05146 D27 3.13755 0.00002 -0.00003 0.00114 0.00111 3.13866 D28 3.12810 0.00001 -0.00009 0.00302 0.00292 3.13102 D29 -1.03451 0.00005 0.00012 0.00356 0.00368 -1.03083 D30 1.03686 -0.00017 -0.00007 -0.00011 -0.00018 1.03668 D31 -1.05505 0.00008 -0.00005 0.00420 0.00415 -1.05089 D32 1.06553 0.00011 0.00017 0.00474 0.00491 1.07044 D33 3.13689 -0.00011 -0.00002 0.00108 0.00105 3.13795 D34 1.03849 0.00009 -0.00006 0.00443 0.00437 1.04287 D35 -3.12412 0.00012 0.00016 0.00497 0.00513 -3.11899 D36 -1.05275 -0.00010 -0.00003 0.00130 0.00127 -1.05148 Item Value Threshold Converged? Maximum Force 0.004277 0.000015 NO RMS Force 0.001016 0.000010 NO Maximum Displacement 0.066818 0.000060 NO RMS Displacement 0.014450 0.000040 NO Predicted change in Energy=-2.683261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.094157 1.513301 -0.010673 2 1 0 -4.421536 2.552901 0.010954 3 1 0 -4.464433 1.019234 -0.909048 4 1 0 -4.444377 0.990881 0.880767 5 6 0 -2.069074 0.058227 -0.021908 6 1 0 -0.976139 0.090801 0.000126 7 1 0 -2.430004 -0.423292 0.891277 8 6 0 -2.055914 2.175324 1.222596 9 1 0 -0.965260 2.160962 1.205334 10 1 0 -2.414701 3.204607 1.230789 11 1 0 -2.427242 1.644219 2.100146 12 6 0 -2.070866 2.228869 -1.249408 13 1 0 -0.980001 2.216503 -1.240004 14 1 0 -2.447444 1.732128 -2.143680 15 1 0 -2.434707 3.255598 -1.205984 16 7 0 -2.578708 1.494735 -0.024559 17 6 0 -2.524594 -0.684193 -1.193374 18 7 0 -2.898063 -1.254003 -2.131642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090143 0.000000 3 H 1.090085 1.788960 0.000000 4 H 1.090982 1.788016 1.790152 0.000000 5 C 2.493658 3.429075 2.729157 2.706793 0.000000 6 H 3.427195 4.234716 3.722471 3.689763 1.093642 7 H 2.708009 3.687668 3.075867 2.461238 1.093636 8 C 2.472582 2.684550 3.417809 2.687844 2.455822 9 H 3.418791 3.677771 4.244805 3.684927 2.673204 10 H 2.687437 2.437233 3.681869 3.023686 3.404176 11 H 2.692824 3.027810 3.687276 2.445929 2.673343 12 C 2.477944 2.686849 2.703373 3.421083 2.493681 13 H 3.421069 3.677257 3.699223 4.242843 2.707026 14 H 2.703566 3.035317 2.469976 3.699252 2.728924 15 H 2.686660 2.433559 3.034681 3.677260 3.429126 16 N 1.515626 2.125321 2.136442 2.134058 1.524234 17 C 2.948099 3.940504 2.597206 3.285346 1.459801 18 N 3.686072 4.626468 3.019248 4.062660 2.619189 6 7 8 9 10 6 H 0.000000 7 H 1.781058 0.000000 8 C 2.646807 2.646228 0.000000 9 H 2.395456 2.987051 1.090885 0.000000 10 H 3.644144 3.643783 1.090055 1.786259 0.000000 11 H 2.988125 2.394989 1.090894 1.790280 1.786267 12 C 2.707600 3.427167 2.472629 2.693090 2.687316 13 H 2.461005 3.689632 2.687691 2.446013 3.023166 14 H 3.074833 3.722514 3.417825 3.687364 3.681889 15 H 3.687556 4.234709 2.684861 3.028524 2.437389 16 N 2.130697 2.130656 1.513906 2.135347 2.127548 17 C 2.103038 2.103042 3.772719 4.034876 4.583820 18 N 3.169657 3.169732 4.870361 5.151031 5.605247 11 12 13 14 15 11 H 0.000000 12 C 3.418820 0.000000 13 H 3.684917 1.090976 0.000000 14 H 4.244784 1.090084 1.790149 0.000000 15 H 3.677920 1.090156 1.788028 1.788965 0.000000 16 N 2.135335 1.515622 2.134038 2.136413 2.125357 17 C 4.034631 2.948718 3.286636 2.597622 3.940837 18 N 5.150669 3.686867 4.064282 3.019965 4.626883 16 17 18 16 N 0.000000 17 C 2.473213 0.000000 18 N 3.478125 1.159530 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): 4.4683327 1.7531858 1.7367197 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 315.7109009419 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= 0.005615 0.002897 0.011253 Rot= 0.999998 0.001699 0.000583 -0.001009 Ang= 0.24 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=85137826. 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) = -306.393740974 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 6 0.000581912 -0.000030204 -0.000021672 2 1 -0.000012408 -0.000326976 -0.000034637 3 1 0.000181110 0.000061495 0.000223109 4 1 0.000102910 0.000169421 -0.000311338 5 6 0.000104729 -0.001054379 -0.000429602 6 1 -0.000090036 0.000053229 0.000613828 7 1 0.000504613 0.000263612 0.000248170 8 6 -0.000080134 -0.000376166 -0.000348491 9 1 -0.000353045 0.000037675 -0.000065371 10 1 0.000057204 -0.000278268 -0.000068398 11 1 0.000049112 0.000179407 -0.000312078 12 6 -0.000198638 -0.000313850 0.000459503 13 1 -0.000368238 0.000003212 -0.000025327 14 1 0.000092113 0.000026901 0.000276387 15 1 0.000130252 -0.000277743 -0.000121441 16 7 -0.000241226 0.001443061 0.000443788 17 6 -0.000426455 0.000568082 -0.000390870 18 7 -0.000033774 -0.000148510 -0.000135559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443061 RMS 0.000362218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001218648 RMS 0.000283071 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.58D-04 DEPred=-2.68D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 8.4853D-01 2.0680D-01 Trust test= 9.60D-01 RLast= 6.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04513 Eigenvalues --- 0.04770 0.04867 0.04869 0.04915 0.05501 Eigenvalues --- 0.05508 0.05801 0.05814 0.05831 0.05867 Eigenvalues --- 0.05906 0.05914 0.14248 0.14553 0.15709 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16042 0.16734 Eigenvalues --- 0.23964 0.26683 0.28519 0.28519 0.29021 Eigenvalues --- 0.32848 0.36973 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38271 1.27803 RFO step: Lambda=-3.42288241D-05 EMin= 2.29991521D-03 Quartic linear search produced a step of -0.03506. Iteration 1 RMS(Cart)= 0.00481014 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06007 -0.00031 -0.00005 -0.00058 -0.00063 2.05944 R2 2.05996 -0.00027 -0.00006 -0.00046 -0.00052 2.05944 R3 2.06166 -0.00037 -0.00006 -0.00070 -0.00076 2.06089 R4 2.86412 -0.00086 -0.00006 -0.00282 -0.00288 2.86124 R5 2.06668 -0.00008 -0.00018 0.00037 0.00019 2.06687 R6 2.06667 -0.00008 -0.00018 0.00037 0.00019 2.06686 R7 2.88038 0.00032 -0.00029 0.00175 0.00146 2.88185 R8 2.75862 0.00035 0.00068 -0.00093 -0.00025 2.75838 R9 2.06147 -0.00035 -0.00005 -0.00068 -0.00074 2.06074 R10 2.05990 -0.00028 -0.00007 -0.00047 -0.00054 2.05937 R11 2.06149 -0.00036 -0.00005 -0.00069 -0.00074 2.06075 R12 2.86087 -0.00096 -0.00017 -0.00290 -0.00308 2.85779 R13 2.06165 -0.00037 -0.00006 -0.00070 -0.00076 2.06088 R14 2.05996 -0.00027 -0.00006 -0.00045 -0.00051 2.05945 R15 2.06010 -0.00031 -0.00005 -0.00058 -0.00063 2.05947 R16 2.86411 -0.00086 -0.00006 -0.00284 -0.00291 2.86120 R17 2.19119 0.00019 0.00000 0.00014 0.00014 2.19134 A1 1.92470 0.00000 0.00021 -0.00045 -0.00024 1.92446 A2 1.92201 -0.00005 0.00025 -0.00050 -0.00025 1.92176 A3 1.88824 0.00020 -0.00019 0.00186 0.00167 1.88991 A4 1.92551 0.00002 0.00021 -0.00084 -0.00063 1.92488 A5 1.90343 -0.00018 -0.00025 -0.00068 -0.00093 1.90250 A6 1.89927 0.00002 -0.00024 0.00067 0.00043 1.89970 A7 1.90298 -0.00031 0.00075 -0.00616 -0.00541 1.89757 A8 1.88189 0.00009 0.00031 -0.00114 -0.00083 1.88107 A9 1.92107 0.00066 -0.00029 0.00512 0.00484 1.92591 A10 1.88185 0.00009 0.00031 -0.00110 -0.00079 1.88106 A11 1.92108 0.00067 -0.00029 0.00521 0.00493 1.92601 A12 1.95366 -0.00122 -0.00076 -0.00236 -0.00311 1.95055 A13 1.91944 0.00005 0.00032 -0.00076 -0.00043 1.91901 A14 1.92478 0.00008 0.00024 0.00034 0.00058 1.92536 A15 1.90318 -0.00003 -0.00026 0.00057 0.00030 1.90349 A16 1.91944 0.00005 0.00032 -0.00074 -0.00042 1.91902 A17 1.89339 -0.00011 -0.00038 0.00004 -0.00034 1.89305 A18 1.90316 -0.00003 -0.00026 0.00057 0.00031 1.90347 A19 1.92552 0.00002 0.00021 -0.00085 -0.00064 1.92487 A20 1.92202 -0.00005 0.00025 -0.00050 -0.00025 1.92177 A21 1.89925 0.00002 -0.00024 0.00070 0.00045 1.89971 A22 1.92470 0.00000 0.00021 -0.00044 -0.00023 1.92446 A23 1.90340 -0.00019 -0.00025 -0.00070 -0.00096 1.90244 A24 1.88828 0.00020 -0.00019 0.00186 0.00167 1.88995 A25 1.92393 -0.00015 0.00000 -0.00229 -0.00230 1.92163 A26 1.90947 0.00004 -0.00005 0.00180 0.00175 1.91122 A27 1.91400 0.00003 -0.00003 -0.00086 -0.00090 1.91310 A28 1.88261 0.00019 0.00014 0.00204 0.00218 1.88480 A29 1.92396 -0.00016 0.00000 -0.00237 -0.00238 1.92158 A30 1.90952 0.00004 -0.00005 0.00180 0.00175 1.91127 A31 3.12327 0.00012 -0.00001 0.00236 0.00234 3.12562 A32 3.13120 0.00007 -0.00001 0.00140 0.00139 3.13258 D1 3.11849 0.00018 0.00014 0.00872 0.00885 3.12734 D2 1.05103 0.00001 0.00000 0.00650 0.00650 1.05753 D3 -1.04335 -0.00009 0.00011 0.00372 0.00383 -1.03952 D4 -1.07093 0.00019 0.00013 0.00887 0.00900 -1.06193 D5 -3.13839 0.00002 -0.00001 0.00666 0.00665 -3.13174 D6 1.05042 -0.00008 0.00010 0.00387 0.00398 1.05439 D7 1.03036 0.00012 0.00008 0.00785 0.00794 1.03830 D8 -1.03709 -0.00005 -0.00005 0.00564 0.00558 -1.03151 D9 -3.13147 -0.00015 0.00006 0.00285 0.00291 -3.12856 D10 -3.11058 0.00006 -0.00062 0.00312 0.00250 -3.10808 D11 -1.02674 0.00014 -0.00060 0.00521 0.00461 -1.02213 D12 1.05719 0.00022 -0.00058 0.00725 0.00667 1.06386 D13 -1.05820 -0.00021 0.00061 -0.00532 -0.00471 -1.06291 D14 1.02564 -0.00013 0.00063 -0.00323 -0.00260 1.02304 D15 3.10957 -0.00005 0.00065 -0.00119 -0.00054 3.10903 D16 1.05719 -0.00007 -0.00001 -0.00104 -0.00104 1.05615 D17 3.14103 0.00001 0.00002 0.00105 0.00107 -3.14108 D18 -1.05822 0.00008 0.00004 0.00310 0.00313 -1.05509 D19 -3.13905 -0.00001 0.00004 0.00010 0.00014 -3.13892 D20 1.05114 0.00003 -0.00001 0.00062 0.00061 1.05175 D21 -1.04193 0.00008 -0.00006 0.00124 0.00118 -1.04075 D22 -1.04875 -0.00004 0.00005 -0.00046 -0.00041 -1.04916 D23 3.14144 0.00000 0.00000 0.00007 0.00006 3.14150 D24 1.04837 0.00005 -0.00005 0.00069 0.00064 1.04901 D25 1.04154 -0.00007 0.00006 -0.00100 -0.00094 1.04060 D26 -1.05146 -0.00003 0.00001 -0.00047 -0.00047 -1.05193 D27 3.13866 0.00002 -0.00004 0.00015 0.00011 3.13876 D28 3.13102 0.00015 -0.00010 -0.00285 -0.00295 3.12807 D29 -1.03083 -0.00012 -0.00013 -0.00780 -0.00793 -1.03876 D30 1.03668 0.00005 0.00001 -0.00563 -0.00562 1.03106 D31 -1.05089 0.00008 -0.00015 -0.00388 -0.00403 -1.05492 D32 1.07044 -0.00019 -0.00017 -0.00883 -0.00900 1.06144 D33 3.13795 -0.00002 -0.00004 -0.00666 -0.00670 3.13125 D34 1.04287 0.00009 -0.00015 -0.00372 -0.00388 1.03899 D35 -3.11899 -0.00018 -0.00018 -0.00868 -0.00885 -3.12784 D36 -1.05148 -0.00001 -0.00004 -0.00651 -0.00655 -1.05803 Item Value Threshold Converged? Maximum Force 0.001219 0.000015 NO RMS Force 0.000283 0.000010 NO Maximum Displacement 0.017196 0.000060 NO RMS Displacement 0.004812 0.000040 NO Predicted change in Energy=-1.747147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091902 1.512552 -0.010329 2 1 0 -4.422145 2.551019 0.004322 3 1 0 -4.459609 1.012147 -0.905914 4 1 0 -4.442784 0.994882 0.883125 5 6 0 -2.069798 0.057825 -0.022771 6 1 0 -0.976834 0.089902 0.003226 7 1 0 -2.428747 -0.423368 0.891488 8 6 0 -2.055385 2.175523 1.223189 9 1 0 -0.965116 2.161741 1.205710 10 1 0 -2.414177 3.204505 1.231125 11 1 0 -2.426699 1.645189 2.100723 12 6 0 -2.071388 2.226765 -1.247801 13 1 0 -0.980899 2.219036 -1.236882 14 1 0 -2.443910 1.724158 -2.140160 15 1 0 -2.439218 3.251967 -1.210711 16 7 0 -2.577944 1.495683 -0.022497 17 6 0 -2.528160 -0.677822 -1.197235 18 7 0 -2.902507 -1.244903 -2.136899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089811 0.000000 3 H 1.089810 1.788311 0.000000 4 H 1.090578 1.787256 1.789201 0.000000 5 C 2.491042 3.427869 2.720638 2.707358 0.000000 6 H 3.424582 4.234059 3.715749 3.688633 1.093743 7 H 2.706870 3.688858 3.068511 2.463300 1.093737 8 C 2.471538 2.688529 3.415672 2.685001 2.457086 9 H 3.417161 3.680478 4.241698 3.682363 2.675061 10 H 2.686759 2.442136 3.682005 3.019733 3.404769 11 H 2.692031 3.032693 3.684200 2.443367 2.675132 12 C 2.474654 2.683097 2.701071 3.417879 2.490985 13 H 3.417878 3.673278 3.696965 4.240004 2.707508 14 H 2.701265 3.032476 2.468474 3.696970 2.720287 15 H 2.682880 2.428916 3.031778 3.673263 3.427859 16 N 1.514101 2.124978 2.134221 2.132740 1.525008 17 C 2.941390 3.931454 2.582897 3.285060 1.459670 18 N 3.679745 4.615533 3.005689 4.063205 2.619168 6 7 8 9 10 6 H 0.000000 7 H 1.777781 0.000000 8 C 2.646015 2.646442 0.000000 9 H 2.395542 2.987262 1.090496 0.000000 10 H 3.643411 3.643765 1.089770 1.785436 0.000000 11 H 2.986723 2.396076 1.090502 1.790000 1.785448 12 C 2.707269 3.424539 2.471574 2.692171 2.686737 13 H 2.463959 3.688973 2.684840 2.443315 3.019354 14 H 3.068747 3.715237 3.415670 3.684177 3.682102 15 H 3.689290 4.234080 2.688853 3.033259 2.442426 16 N 2.130829 2.130818 1.512277 2.133855 2.125667 17 C 2.106447 2.106512 3.771412 4.034894 4.580654 18 N 3.173335 3.173405 4.868996 5.150898 5.601722 11 12 13 14 15 11 H 0.000000 12 C 3.417176 0.000000 13 H 3.682288 1.090572 0.000000 14 H 4.241653 1.089812 1.789195 0.000000 15 H 3.680691 1.089822 1.787268 1.788323 0.000000 16 N 2.133844 1.514084 2.132727 2.134166 2.125001 17 C 4.035245 2.940719 3.284414 2.581805 3.930819 18 N 5.151356 3.678823 4.062202 3.004272 4.614576 16 17 18 16 N 0.000000 17 C 2.471156 0.000000 18 N 3.476615 1.159606 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): 4.4778315 1.7562533 1.7395929 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 315.9150078616 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= -0.002024 -0.001760 -0.005492 Rot= 1.000000 -0.000714 -0.000194 0.000338 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393758149 A.U. after 10 cycles NFock= 10 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 6 0.000020485 -0.000026420 0.000050657 2 1 0.000000621 -0.000075185 0.000005022 3 1 -0.000008972 0.000080643 0.000074142 4 1 0.000009997 0.000032820 -0.000071799 5 6 0.000320121 -0.000348986 0.000315213 6 1 -0.000112987 -0.000046891 0.000010065 7 1 0.000069141 0.000016451 -0.000101523 8 6 -0.000048203 -0.000130580 -0.000151437 9 1 -0.000084125 0.000006821 -0.000024185 10 1 0.000000952 -0.000054958 -0.000028503 11 1 0.000006623 0.000036464 -0.000078248 12 6 0.000043822 -0.000006113 0.000030694 13 1 -0.000076542 0.000000068 -0.000019942 14 1 0.000028117 0.000097786 0.000054764 15 1 0.000041269 -0.000060494 -0.000015906 16 7 -0.000166162 0.000622938 0.000079488 17 6 -0.000021774 -0.000183174 -0.000111896 18 7 -0.000022383 0.000038809 -0.000016604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622938 RMS 0.000132085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571627 RMS 0.000085520 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= -1.72D-05 DEPred=-1.75D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6631D-02 Trust test= 9.83D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00247 0.04656 Eigenvalues --- 0.04770 0.04867 0.04898 0.05103 0.05326 Eigenvalues --- 0.05520 0.05815 0.05817 0.05857 0.05869 Eigenvalues --- 0.05895 0.05912 0.14256 0.14514 0.15670 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16607 Eigenvalues --- 0.23696 0.25542 0.28094 0.28519 0.28732 Eigenvalues --- 0.33485 0.37081 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37275 0.37581 1.27801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.29081997D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98182 0.01818 Iteration 1 RMS(Cart)= 0.00227480 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00007 0.00001 -0.00026 -0.00025 2.05920 R2 2.05944 -0.00009 0.00001 -0.00030 -0.00029 2.05915 R3 2.06089 -0.00008 0.00001 -0.00029 -0.00027 2.06062 R4 2.86124 -0.00002 0.00005 -0.00041 -0.00036 2.86087 R5 2.06687 -0.00011 0.00000 -0.00027 -0.00027 2.06661 R6 2.06686 -0.00011 0.00000 -0.00027 -0.00027 2.06659 R7 2.88185 0.00057 -0.00003 0.00213 0.00211 2.88395 R8 2.75838 0.00019 0.00000 0.00058 0.00058 2.75896 R9 2.06074 -0.00008 0.00001 -0.00030 -0.00029 2.06045 R10 2.05937 -0.00005 0.00001 -0.00019 -0.00018 2.05918 R11 2.06075 -0.00008 0.00001 -0.00030 -0.00029 2.06046 R12 2.85779 -0.00034 0.00006 -0.00152 -0.00147 2.85632 R13 2.06088 -0.00008 0.00001 -0.00028 -0.00027 2.06061 R14 2.05945 -0.00010 0.00001 -0.00032 -0.00031 2.05914 R15 2.05947 -0.00007 0.00001 -0.00026 -0.00024 2.05922 R16 2.86120 -0.00001 0.00005 -0.00039 -0.00034 2.86087 R17 2.19134 0.00000 0.00000 0.00002 0.00002 2.19135 A1 1.92446 -0.00004 0.00000 -0.00034 -0.00033 1.92413 A2 1.92176 -0.00002 0.00000 -0.00019 -0.00019 1.92157 A3 1.88991 0.00002 -0.00003 0.00025 0.00022 1.89013 A4 1.92488 -0.00002 0.00001 -0.00013 -0.00012 1.92476 A5 1.90250 0.00006 0.00002 0.00027 0.00029 1.90279 A6 1.89970 0.00001 -0.00001 0.00015 0.00014 1.89984 A7 1.89757 -0.00005 0.00010 -0.00101 -0.00091 1.89665 A8 1.88107 0.00005 0.00002 0.00022 0.00024 1.88130 A9 1.92591 -0.00003 -0.00009 0.00048 0.00039 1.92631 A10 1.88106 0.00005 0.00001 0.00017 0.00018 1.88124 A11 1.92601 -0.00004 -0.00009 0.00035 0.00026 1.92627 A12 1.95055 0.00002 0.00006 -0.00024 -0.00018 1.95037 A13 1.91901 0.00002 0.00001 0.00001 0.00002 1.91903 A14 1.92536 0.00003 -0.00001 0.00037 0.00036 1.92572 A15 1.90349 -0.00001 -0.00001 -0.00001 -0.00002 1.90347 A16 1.91902 0.00002 0.00001 0.00001 0.00002 1.91904 A17 1.89305 -0.00005 0.00001 -0.00038 -0.00038 1.89267 A18 1.90347 -0.00002 -0.00001 -0.00002 -0.00003 1.90344 A19 1.92487 -0.00003 0.00001 -0.00014 -0.00013 1.92475 A20 1.92177 -0.00002 0.00000 -0.00020 -0.00020 1.92157 A21 1.89971 0.00001 -0.00001 0.00015 0.00014 1.89985 A22 1.92446 -0.00004 0.00000 -0.00033 -0.00032 1.92414 A23 1.90244 0.00006 0.00002 0.00031 0.00033 1.90277 A24 1.88995 0.00001 -0.00003 0.00023 0.00020 1.89015 A25 1.92163 0.00001 0.00004 0.00010 0.00014 1.92177 A26 1.91122 -0.00002 -0.00003 -0.00030 -0.00033 1.91089 A27 1.91310 0.00003 0.00002 0.00042 0.00043 1.91353 A28 1.88480 -0.00001 -0.00004 -0.00016 -0.00020 1.88460 A29 1.92158 0.00002 0.00004 0.00024 0.00028 1.92186 A30 1.91127 -0.00003 -0.00003 -0.00031 -0.00035 1.91093 A31 3.12562 -0.00009 -0.00004 -0.00152 -0.00156 3.12406 A32 3.13258 -0.00005 -0.00003 -0.00090 -0.00093 3.13166 D1 3.12734 -0.00004 -0.00016 -0.00395 -0.00411 3.12323 D2 1.05753 -0.00001 -0.00012 -0.00363 -0.00375 1.05378 D3 -1.03952 0.00002 -0.00007 -0.00332 -0.00339 -1.04291 D4 -1.06193 -0.00004 -0.00016 -0.00405 -0.00421 -1.06614 D5 -3.13174 -0.00002 -0.00012 -0.00373 -0.00385 -3.13559 D6 1.05439 0.00001 -0.00007 -0.00342 -0.00349 1.05090 D7 1.03830 -0.00003 -0.00014 -0.00395 -0.00410 1.03420 D8 -1.03151 -0.00001 -0.00010 -0.00364 -0.00374 -1.03525 D9 -3.12856 0.00003 -0.00005 -0.00332 -0.00338 -3.13194 D10 -3.10808 0.00003 -0.00005 -0.00038 -0.00043 -3.10851 D11 -1.02213 0.00000 -0.00008 -0.00078 -0.00086 -1.02300 D12 1.06386 -0.00003 -0.00012 -0.00112 -0.00124 1.06262 D13 -1.06291 0.00003 0.00009 -0.00137 -0.00128 -1.06419 D14 1.02304 0.00000 0.00005 -0.00177 -0.00172 1.02132 D15 3.10903 -0.00003 0.00001 -0.00210 -0.00209 3.10693 D16 1.05615 0.00002 0.00002 -0.00098 -0.00096 1.05520 D17 -3.14108 -0.00001 -0.00002 -0.00138 -0.00139 3.14071 D18 -1.05509 -0.00004 -0.00006 -0.00171 -0.00177 -1.05686 D19 -3.13892 0.00001 0.00000 0.00043 0.00043 -3.13849 D20 1.05175 0.00001 -0.00001 0.00058 0.00057 1.05231 D21 -1.04075 0.00001 -0.00002 0.00056 0.00054 -1.04021 D22 -1.04916 0.00000 0.00001 0.00021 0.00022 -1.04894 D23 3.14150 0.00001 0.00000 0.00036 0.00036 -3.14132 D24 1.04901 0.00000 -0.00001 0.00035 0.00034 1.04934 D25 1.04060 -0.00001 0.00002 0.00000 0.00001 1.04061 D26 -1.05193 0.00000 0.00001 0.00014 0.00015 -1.05178 D27 3.13876 -0.00001 0.00000 0.00013 0.00013 3.13889 D28 3.12807 -0.00002 0.00005 0.00389 0.00394 3.13202 D29 -1.03876 0.00003 0.00014 0.00443 0.00458 -1.03418 D30 1.03106 0.00001 0.00010 0.00419 0.00430 1.03535 D31 -1.05492 -0.00001 0.00007 0.00399 0.00407 -1.05085 D32 1.06144 0.00004 0.00016 0.00454 0.00470 1.06614 D33 3.13125 0.00002 0.00012 0.00430 0.00442 3.13567 D34 1.03899 -0.00001 0.00007 0.00392 0.00399 1.04298 D35 -3.12784 0.00003 0.00016 0.00446 0.00462 -3.12322 D36 -1.05803 0.00002 0.00012 0.00422 0.00434 -1.05369 Item Value Threshold Converged? Maximum Force 0.000572 0.000015 NO RMS Force 0.000086 0.000010 NO Maximum Displacement 0.007293 0.000060 NO RMS Displacement 0.002275 0.000040 NO Predicted change in Energy=-1.757097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091725 1.512382 -0.010620 2 1 0 -4.422413 2.550513 0.007706 3 1 0 -4.459487 1.015300 -0.907841 4 1 0 -4.442649 0.991554 0.880804 5 6 0 -2.068837 0.057230 -0.022214 6 1 0 -0.976012 0.089519 0.003345 7 1 0 -2.426370 -0.423328 0.892762 8 6 0 -2.056356 2.175878 1.222350 9 1 0 -0.966227 2.162941 1.204996 10 1 0 -2.415944 3.204483 1.229737 11 1 0 -2.427674 1.645597 2.099726 12 6 0 -2.070994 2.227154 -1.247567 13 1 0 -0.980661 2.216059 -1.238426 14 1 0 -2.446307 1.727441 -2.140184 15 1 0 -2.435359 3.253385 -1.208571 16 7 0 -2.577954 1.495927 -0.022735 17 6 0 -2.528148 -0.679557 -1.195974 18 7 0 -2.904106 -1.245677 -2.135585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089681 0.000000 3 H 1.089654 1.787870 0.000000 4 H 1.090433 1.786914 1.788882 0.000000 5 C 2.491923 3.428800 2.723498 2.706175 0.000000 6 H 3.425260 4.234877 3.717785 3.687976 1.093600 7 H 2.708594 3.689341 3.073335 2.463212 1.093593 8 C 2.470460 2.685877 3.414630 2.685828 2.457186 9 H 3.416093 3.678170 4.240758 3.682765 2.675035 10 H 2.685132 2.438638 3.679380 3.020984 3.404859 11 H 2.690795 3.028928 3.683884 2.444109 2.674753 12 C 2.474731 2.685040 2.699797 3.417808 2.492000 13 H 3.417806 3.675645 3.695043 4.239801 2.706260 14 H 2.699759 3.032470 2.465504 3.695034 2.723580 15 H 2.685093 2.433463 3.032583 3.675674 3.428875 16 N 1.513910 2.124878 2.134147 2.132572 1.526122 17 C 2.941843 3.933247 2.585658 3.281910 1.459978 18 N 3.678696 4.616276 3.006423 4.058437 2.619461 6 7 8 9 10 6 H 0.000000 7 H 1.776966 0.000000 8 C 2.646887 2.646017 0.000000 9 H 2.396485 2.986351 1.090343 0.000000 10 H 3.644234 3.643442 1.089673 1.785245 0.000000 11 H 2.987225 2.395248 1.090351 1.789976 1.785258 12 C 2.707998 3.425252 2.470493 2.690669 2.685367 13 H 2.462558 3.687601 2.685918 2.444043 3.021398 14 H 3.072340 3.718194 3.414644 3.683820 3.679530 15 H 3.688967 4.234843 2.685896 3.028650 2.438875 16 N 2.131873 2.131819 1.511501 2.133048 2.124641 17 C 2.106886 2.106854 3.771523 4.035350 4.580658 18 N 3.174164 3.174173 4.868413 5.151071 5.600680 11 12 13 14 15 11 H 0.000000 12 C 3.416109 0.000000 13 H 3.682735 1.090428 0.000000 14 H 4.240741 1.089650 1.788864 0.000000 15 H 3.678297 1.089693 1.786920 1.787883 0.000000 16 N 2.133033 1.513907 2.132567 2.134132 2.124899 17 C 4.034610 2.942893 3.283460 2.586865 3.934056 18 N 5.150176 3.680110 4.060561 3.008161 4.617427 16 17 18 16 N 0.000000 17 C 2.472185 0.000000 18 N 3.476622 1.159614 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): 4.4770808 1.7561532 1.7394252 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 315.9043342607 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= -0.000347 -0.000578 0.000730 Rot= 1.000000 0.000154 -0.000020 0.000040 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393759463 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 6 -0.000009792 -0.000068088 -0.000022698 2 1 0.000010459 0.000032899 -0.000008115 3 1 -0.000018596 -0.000006307 0.000000113 4 1 -0.000005840 -0.000003828 0.000020019 5 6 0.000093848 -0.000154555 0.000068388 6 1 -0.000030031 0.000041027 -0.000064389 7 1 -0.000064555 0.000029077 -0.000044768 8 6 0.000013339 -0.000037380 -0.000004540 9 1 0.000022032 0.000012021 0.000029189 10 1 0.000012765 0.000021630 0.000030132 11 1 0.000010264 0.000012173 0.000035128 12 6 0.000017886 -0.000073316 -0.000034689 13 1 0.000018979 0.000006402 0.000004427 14 1 0.000005918 -0.000004856 -0.000019774 15 1 -0.000027852 0.000018435 0.000011388 16 7 -0.000064834 0.000100188 -0.000038170 17 6 0.000012533 0.000069263 0.000026674 18 7 0.000003476 0.000005214 0.000011685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154555 RMS 0.000041969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097926 RMS 0.000026438 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= -1.31D-06 DEPred=-1.76D-06 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4589D-02 Trust test= 7.48D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00286 0.04492 Eigenvalues --- 0.04779 0.04866 0.04900 0.05216 0.05513 Eigenvalues --- 0.05741 0.05814 0.05837 0.05872 0.05891 Eigenvalues --- 0.05904 0.05937 0.14257 0.14380 0.15091 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16079 0.16304 0.16791 Eigenvalues --- 0.21919 0.25780 0.28449 0.28528 0.30409 Eigenvalues --- 0.33539 0.36659 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37255 0.38068 1.27816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.42837294D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79994 0.20570 -0.00564 Iteration 1 RMS(Cart)= 0.00117974 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00003 0.00005 0.00000 0.00004 2.05924 R2 2.05915 0.00001 0.00006 -0.00006 0.00000 2.05915 R3 2.06062 0.00002 0.00005 -0.00003 0.00002 2.06065 R4 2.86087 0.00002 0.00006 0.00001 0.00006 2.86094 R5 2.06661 -0.00003 0.00005 -0.00015 -0.00009 2.06651 R6 2.06659 -0.00003 0.00006 -0.00015 -0.00009 2.06650 R7 2.88395 0.00001 -0.00041 0.00063 0.00022 2.88417 R8 2.75896 -0.00007 -0.00012 -0.00003 -0.00014 2.75882 R9 2.06045 0.00002 0.00005 -0.00003 0.00003 2.06048 R10 2.05918 0.00002 0.00003 -0.00001 0.00002 2.05921 R11 2.06046 0.00002 0.00005 -0.00003 0.00002 2.06049 R12 2.85632 0.00010 0.00028 -0.00011 0.00017 2.85649 R13 2.06061 0.00002 0.00005 -0.00003 0.00002 2.06063 R14 2.05914 0.00002 0.00006 -0.00005 0.00001 2.05915 R15 2.05922 0.00003 0.00005 0.00000 0.00004 2.05926 R16 2.86087 0.00001 0.00005 -0.00002 0.00003 2.86090 R17 2.19135 -0.00001 0.00000 -0.00001 -0.00001 2.19134 A1 1.92413 0.00000 0.00006 -0.00010 -0.00003 1.92410 A2 1.92157 0.00001 0.00004 -0.00003 0.00000 1.92158 A3 1.89013 -0.00003 -0.00003 -0.00016 -0.00019 1.88994 A4 1.92476 -0.00001 0.00002 -0.00002 0.00000 1.92477 A5 1.90279 0.00003 -0.00006 0.00026 0.00020 1.90299 A6 1.89984 0.00000 -0.00003 0.00004 0.00002 1.89986 A7 1.89665 0.00008 0.00015 0.00052 0.00068 1.89733 A8 1.88130 -0.00004 -0.00005 -0.00008 -0.00013 1.88117 A9 1.92631 0.00003 -0.00005 -0.00007 -0.00012 1.92618 A10 1.88124 -0.00003 -0.00004 -0.00003 -0.00007 1.88117 A11 1.92627 0.00004 -0.00002 0.00003 0.00001 1.92628 A12 1.95037 -0.00007 0.00002 -0.00036 -0.00034 1.95003 A13 1.91903 -0.00003 -0.00001 -0.00015 -0.00015 1.91888 A14 1.92572 -0.00004 -0.00007 -0.00009 -0.00016 1.92556 A15 1.90347 0.00003 0.00001 0.00014 0.00015 1.90362 A16 1.91904 -0.00003 -0.00001 -0.00015 -0.00016 1.91889 A17 1.89267 0.00004 0.00007 0.00009 0.00016 1.89284 A18 1.90344 0.00004 0.00001 0.00016 0.00016 1.90360 A19 1.92475 -0.00001 0.00002 -0.00001 0.00001 1.92475 A20 1.92157 0.00001 0.00004 -0.00002 0.00002 1.92159 A21 1.89985 0.00000 -0.00003 0.00005 0.00002 1.89987 A22 1.92414 0.00000 0.00006 -0.00009 -0.00003 1.92411 A23 1.90277 0.00002 -0.00007 0.00023 0.00016 1.90293 A24 1.89015 -0.00003 -0.00003 -0.00015 -0.00018 1.88997 A25 1.92177 0.00000 -0.00004 -0.00005 -0.00009 1.92169 A26 1.91089 0.00001 0.00008 0.00008 0.00015 1.91104 A27 1.91353 0.00001 -0.00009 0.00023 0.00014 1.91367 A28 1.88460 -0.00001 0.00005 -0.00018 -0.00013 1.88447 A29 1.92186 -0.00002 -0.00007 -0.00017 -0.00024 1.92163 A30 1.91093 0.00002 0.00008 0.00009 0.00016 1.91109 A31 3.12406 0.00000 0.00033 -0.00047 -0.00014 3.12391 A32 3.13166 0.00000 0.00019 -0.00024 -0.00004 3.13162 D1 3.12323 0.00001 0.00087 0.00032 0.00119 3.12442 D2 1.05378 0.00001 0.00079 0.00052 0.00131 1.05509 D3 -1.04291 -0.00002 0.00070 0.00023 0.00093 -1.04198 D4 -1.06614 0.00001 0.00089 0.00026 0.00115 -1.06499 D5 -3.13559 0.00001 0.00081 0.00047 0.00127 -3.13432 D6 1.05090 -0.00002 0.00072 0.00017 0.00089 1.05179 D7 1.03420 0.00002 0.00086 0.00042 0.00129 1.03549 D8 -1.03525 0.00002 0.00078 0.00063 0.00141 -1.03384 D9 -3.13194 -0.00001 0.00069 0.00033 0.00103 -3.13091 D10 -3.10851 -0.00003 0.00010 0.00102 0.00112 -3.10738 D11 -1.02300 -0.00003 0.00020 0.00098 0.00118 -1.02182 D12 1.06262 -0.00002 0.00029 0.00087 0.00116 1.06378 D13 -1.06419 0.00003 0.00023 0.00158 0.00181 -1.06238 D14 1.02132 0.00003 0.00033 0.00154 0.00187 1.02318 D15 3.10693 0.00004 0.00042 0.00143 0.00185 3.10878 D16 1.05520 0.00001 0.00019 0.00138 0.00157 1.05677 D17 3.14071 0.00001 0.00029 0.00134 0.00162 -3.14085 D18 -1.05686 0.00001 0.00037 0.00123 0.00161 -1.05526 D19 -3.13849 -0.00001 -0.00008 -0.00037 -0.00046 -3.13895 D20 1.05231 -0.00001 -0.00011 -0.00025 -0.00036 1.05195 D21 -1.04021 0.00001 -0.00010 0.00001 -0.00009 -1.04030 D22 -1.04894 -0.00001 -0.00005 -0.00041 -0.00046 -1.04940 D23 -3.14132 -0.00001 -0.00007 -0.00029 -0.00036 3.14150 D24 1.04934 0.00001 -0.00006 -0.00003 -0.00009 1.04925 D25 1.04061 -0.00001 -0.00001 -0.00045 -0.00046 1.04015 D26 -1.05178 -0.00001 -0.00003 -0.00033 -0.00036 -1.05214 D27 3.13889 0.00001 -0.00003 -0.00006 -0.00009 3.13880 D28 3.13202 0.00000 -0.00081 -0.00073 -0.00153 3.13049 D29 -1.03418 -0.00001 -0.00096 -0.00074 -0.00170 -1.03588 D30 1.03535 -0.00002 -0.00089 -0.00102 -0.00191 1.03344 D31 -1.05085 0.00001 -0.00084 -0.00058 -0.00141 -1.05226 D32 1.06614 0.00000 -0.00099 -0.00059 -0.00158 1.06456 D33 3.13567 -0.00001 -0.00092 -0.00087 -0.00179 3.13388 D34 1.04298 0.00001 -0.00082 -0.00064 -0.00146 1.04152 D35 -3.12322 -0.00001 -0.00097 -0.00066 -0.00163 -3.12485 D36 -1.05369 -0.00002 -0.00091 -0.00093 -0.00184 -1.05553 Item Value Threshold Converged? Maximum Force 0.000098 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.003266 0.000060 NO RMS Displacement 0.001180 0.000040 NO Predicted change in Energy=-2.560883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091933 1.512437 -0.010112 2 1 0 -4.422394 2.550685 0.006946 3 1 0 -4.460149 1.014265 -0.906542 4 1 0 -4.442655 0.992866 0.882139 5 6 0 -2.069153 0.057055 -0.022042 6 1 0 -0.976399 0.089346 0.004411 7 1 0 -2.428098 -0.423822 0.892156 8 6 0 -2.055954 2.175851 1.222361 9 1 0 -0.965818 2.162459 1.204963 10 1 0 -2.414956 3.204674 1.229808 11 1 0 -2.427295 1.645993 2.099998 12 6 0 -2.071246 2.226642 -1.247792 13 1 0 -0.980894 2.216803 -1.238000 14 1 0 -2.445468 1.725891 -2.140292 15 1 0 -2.436834 3.252495 -1.209727 16 7 0 -2.578131 1.495925 -0.022604 17 6 0 -2.527323 -0.678758 -1.196765 18 7 0 -2.902521 -1.244008 -2.137197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089703 0.000000 3 H 1.089653 1.787868 0.000000 4 H 1.090446 1.786945 1.788895 0.000000 5 C 2.491970 3.428815 2.723132 2.706805 0.000000 6 H 3.425193 4.234746 3.717771 3.688046 1.093551 7 H 2.707680 3.688970 3.071260 2.462832 1.093545 8 C 2.470692 2.686592 3.414918 2.685433 2.457236 9 H 3.416362 3.678843 4.241126 3.682467 2.674999 10 H 2.685762 2.439857 3.680312 3.020684 3.405028 11 H 2.690989 3.029811 3.683864 2.443651 2.675078 12 C 2.474896 2.684635 2.700586 3.417951 2.491902 13 H 3.417952 3.674954 3.696103 4.239905 2.706912 14 H 2.700754 3.033010 2.467284 3.696102 2.722795 15 H 2.684442 2.432134 3.032391 3.674935 3.428793 16 N 1.513944 2.124782 2.134323 2.132623 1.526239 17 C 2.942360 3.933130 2.585802 3.284001 1.459902 18 N 3.679290 4.615956 3.006744 4.061035 2.619379 6 7 8 9 10 6 H 0.000000 7 H 1.777319 0.000000 8 C 2.646195 2.646852 0.000000 9 H 2.395670 2.987467 1.090357 0.000000 10 H 3.643668 3.644196 1.089685 1.785170 0.000000 11 H 2.986592 2.396459 1.090362 1.789899 1.785180 12 C 2.708272 3.425153 2.470722 2.691115 2.685737 13 H 2.463672 3.688477 2.685294 2.443613 3.020347 14 H 3.071839 3.717164 3.414912 3.683842 3.680395 15 H 3.689514 4.234772 2.686873 3.030313 2.440102 16 N 2.131840 2.131836 1.511590 2.133246 2.124849 17 C 2.106697 2.106758 3.771360 4.034738 4.580603 18 N 3.173998 3.174077 4.868136 5.150230 5.600466 11 12 13 14 15 11 H 0.000000 12 C 3.416375 0.000000 13 H 3.682407 1.090441 0.000000 14 H 4.241082 1.089656 1.788884 0.000000 15 H 3.679024 1.089715 1.786958 1.787888 0.000000 16 N 2.133239 1.513923 2.132608 2.134266 2.124797 17 C 4.035234 2.941421 3.282898 2.584431 3.932316 18 N 5.150899 3.677971 4.059362 3.004864 4.614716 16 17 18 16 N 0.000000 17 C 2.471939 0.000000 18 N 3.476200 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): 4.4767018 1.7564179 1.7397117 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 315.9078338545 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= 0.000566 0.000867 -0.000480 Rot= 1.000000 -0.000141 0.000039 -0.000072 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393759706 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 6 0.000009053 -0.000012675 -0.000000635 2 1 -0.000002454 0.000014971 -0.000001099 3 1 0.000003310 -0.000005128 -0.000013822 4 1 0.000002158 -0.000003120 0.000010740 5 6 0.000040539 -0.000066698 0.000024561 6 1 -0.000004837 0.000019698 -0.000022224 7 1 -0.000023374 0.000013397 -0.000008561 8 6 -0.000005014 -0.000006902 -0.000009259 9 1 0.000011416 0.000001996 0.000002965 10 1 -0.000001513 0.000014765 0.000008166 11 1 -0.000000906 -0.000006080 0.000012311 12 6 0.000000175 -0.000001072 -0.000001330 13 1 0.000010412 -0.000002100 0.000004869 14 1 -0.000007123 -0.000002617 -0.000002998 15 1 -0.000005099 0.000014278 0.000003709 16 7 -0.000012604 0.000022849 -0.000016782 17 6 -0.000016944 0.000008273 0.000007448 18 7 0.000002806 -0.000003835 0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066698 RMS 0.000014820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031658 RMS 0.000008869 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= -2.42D-07 DEPred=-2.56D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 7.83D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00235 0.00376 0.04489 Eigenvalues --- 0.04762 0.04867 0.04964 0.05173 0.05300 Eigenvalues --- 0.05697 0.05788 0.05815 0.05836 0.05871 Eigenvalues --- 0.05900 0.05914 0.13132 0.14505 0.14576 Eigenvalues --- 0.15901 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16071 0.16191 0.17029 Eigenvalues --- 0.21710 0.25685 0.28432 0.28576 0.30070 Eigenvalues --- 0.33247 0.36619 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37250 Eigenvalues --- 0.37262 0.37894 1.27809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.00585957D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88581 0.07289 0.03758 0.00372 Iteration 1 RMS(Cart)= 0.00080699 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00001 0.00001 0.00003 0.00004 2.05928 R2 2.05915 0.00001 0.00001 0.00001 0.00002 2.05917 R3 2.06065 0.00001 0.00001 0.00001 0.00002 2.06067 R4 2.86094 -0.00001 0.00002 -0.00005 -0.00003 2.86090 R5 2.06651 0.00000 0.00002 -0.00006 -0.00004 2.06647 R6 2.06650 -0.00001 0.00002 -0.00006 -0.00004 2.06646 R7 2.88417 0.00003 -0.00012 0.00031 0.00020 2.88437 R8 2.75882 -0.00001 -0.00001 -0.00003 -0.00004 2.75878 R9 2.06048 0.00001 0.00001 0.00001 0.00002 2.06050 R10 2.05921 0.00001 0.00001 0.00003 0.00004 2.05924 R11 2.06049 0.00001 0.00001 0.00002 0.00003 2.06051 R12 2.85649 0.00001 0.00005 0.00000 0.00005 2.85654 R13 2.06063 0.00001 0.00001 0.00001 0.00002 2.06066 R14 2.05915 0.00001 0.00001 0.00000 0.00001 2.05916 R15 2.05926 0.00002 0.00001 0.00003 0.00004 2.05930 R16 2.86090 0.00000 0.00002 -0.00003 0.00000 2.86090 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92410 0.00000 0.00002 -0.00002 0.00000 1.92409 A2 1.92158 0.00000 0.00001 0.00001 0.00002 1.92160 A3 1.88994 0.00000 0.00001 -0.00005 -0.00004 1.88989 A4 1.92477 0.00001 0.00001 0.00004 0.00005 1.92481 A5 1.90299 -0.00001 -0.00003 0.00002 -0.00001 1.90298 A6 1.89986 -0.00001 -0.00001 -0.00001 -0.00002 1.89984 A7 1.89733 0.00003 -0.00002 0.00043 0.00041 1.89774 A8 1.88117 -0.00002 0.00001 -0.00012 -0.00011 1.88106 A9 1.92618 0.00001 -0.00002 0.00008 0.00006 1.92625 A10 1.88117 -0.00003 0.00000 -0.00017 -0.00017 1.88100 A11 1.92628 0.00000 -0.00003 -0.00003 -0.00006 1.92622 A12 1.95003 0.00000 0.00006 -0.00018 -0.00012 1.94990 A13 1.91888 -0.00001 0.00002 -0.00009 -0.00007 1.91881 A14 1.92556 0.00000 0.00000 -0.00007 -0.00007 1.92550 A15 1.90362 0.00000 -0.00002 0.00008 0.00006 1.90368 A16 1.91889 -0.00001 0.00002 -0.00009 -0.00007 1.91882 A17 1.89284 0.00001 0.00000 0.00011 0.00011 1.89294 A18 1.90360 0.00000 -0.00002 0.00007 0.00005 1.90365 A19 1.92475 0.00001 0.00001 0.00003 0.00004 1.92479 A20 1.92159 0.00000 0.00001 0.00000 0.00001 1.92160 A21 1.89987 -0.00001 -0.00001 -0.00001 -0.00002 1.89985 A22 1.92411 0.00000 0.00002 -0.00002 0.00000 1.92411 A23 1.90293 0.00000 -0.00003 0.00006 0.00003 1.90296 A24 1.88997 0.00000 0.00001 -0.00006 -0.00006 1.88991 A25 1.92169 -0.00001 0.00001 -0.00013 -0.00011 1.92157 A26 1.91104 0.00001 -0.00001 0.00007 0.00006 1.91110 A27 1.91367 0.00000 -0.00003 0.00007 0.00004 1.91371 A28 1.88447 0.00000 0.00001 -0.00008 -0.00007 1.88440 A29 1.92163 0.00001 0.00002 0.00000 0.00003 1.92165 A30 1.91109 0.00000 -0.00001 0.00006 0.00005 1.91114 A31 3.12391 0.00001 0.00007 0.00008 0.00015 3.12407 A32 3.13162 0.00000 0.00004 0.00003 0.00006 3.13168 D1 3.12442 0.00000 0.00000 0.00041 0.00041 3.12483 D2 1.05509 0.00000 -0.00002 0.00054 0.00052 1.05561 D3 -1.04198 0.00000 0.00002 0.00037 0.00039 -1.04159 D4 -1.06499 0.00000 0.00001 0.00036 0.00037 -1.06462 D5 -3.13432 0.00000 -0.00001 0.00049 0.00048 -3.13384 D6 1.05179 0.00000 0.00003 0.00033 0.00036 1.05215 D7 1.03549 0.00000 -0.00001 0.00042 0.00041 1.03590 D8 -1.03384 0.00000 -0.00003 0.00055 0.00053 -1.03331 D9 -3.13091 0.00000 0.00001 0.00039 0.00040 -3.13051 D10 -3.10738 -0.00001 -0.00012 -0.00139 -0.00151 -3.10890 D11 -1.02182 -0.00001 -0.00012 -0.00143 -0.00154 -1.02336 D12 1.06378 -0.00001 -0.00011 -0.00140 -0.00151 1.06227 D13 -1.06238 0.00000 -0.00014 -0.00104 -0.00118 -1.06356 D14 1.02318 0.00000 -0.00013 -0.00108 -0.00121 1.02197 D15 3.10878 0.00000 -0.00012 -0.00105 -0.00117 3.10761 D16 1.05677 -0.00001 -0.00014 -0.00130 -0.00144 1.05533 D17 -3.14085 -0.00001 -0.00013 -0.00134 -0.00147 3.14086 D18 -1.05526 -0.00001 -0.00012 -0.00131 -0.00143 -1.05669 D19 -3.13895 0.00000 0.00003 0.00015 0.00018 -3.13877 D20 1.05195 0.00001 0.00002 0.00031 0.00032 1.05227 D21 -1.04030 0.00000 -0.00002 0.00031 0.00030 -1.04000 D22 -1.04940 0.00000 0.00004 0.00015 0.00019 -1.04920 D23 3.14150 0.00001 0.00003 0.00031 0.00034 -3.14135 D24 1.04925 0.00000 -0.00001 0.00032 0.00031 1.04956 D25 1.04015 0.00000 0.00006 0.00015 0.00020 1.04035 D26 -1.05214 0.00001 0.00004 0.00031 0.00034 -1.05179 D27 3.13880 0.00000 0.00000 0.00031 0.00032 3.13912 D28 3.13049 0.00000 0.00002 0.00003 0.00005 3.13054 D29 -1.03588 0.00000 0.00003 -0.00008 -0.00005 -1.03593 D30 1.03344 0.00000 0.00006 -0.00014 -0.00008 1.03337 D31 -1.05226 0.00001 0.00001 0.00010 0.00011 -1.05216 D32 1.06456 0.00000 0.00002 -0.00001 0.00001 1.06456 D33 3.13388 0.00000 0.00005 -0.00007 -0.00002 3.13386 D34 1.04152 0.00000 0.00002 0.00007 0.00009 1.04160 D35 -3.12485 0.00000 0.00003 -0.00004 -0.00001 -3.12486 D36 -1.05553 0.00000 0.00005 -0.00010 -0.00004 -1.05557 Item Value Threshold Converged? Maximum Force 0.000032 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.003688 0.000060 NO RMS Displacement 0.000807 0.000040 NO Predicted change in Energy=-5.556281D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091781 1.512211 -0.010570 2 1 0 -4.422430 2.550426 0.006128 3 1 0 -4.459677 1.013739 -0.906979 4 1 0 -4.442585 0.992806 0.881759 5 6 0 -2.068838 0.057103 -0.022216 6 1 0 -0.976082 0.089628 0.002925 7 1 0 -2.427012 -0.423402 0.892452 8 6 0 -2.056155 2.175749 1.222543 9 1 0 -0.965999 2.162752 1.205306 10 1 0 -2.415460 3.204483 1.230379 11 1 0 -2.427372 1.645511 2.100021 12 6 0 -2.070919 2.226982 -1.247668 13 1 0 -0.980556 2.217293 -1.237590 14 1 0 -2.444878 1.726355 -2.140353 15 1 0 -2.436677 3.252793 -1.209478 16 7 0 -2.577991 1.496021 -0.022707 17 6 0 -2.528334 -0.679005 -1.196211 18 7 0 -2.904473 -1.244643 -2.136032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089724 0.000000 3 H 1.089665 1.787892 0.000000 4 H 1.090457 1.786985 1.788942 0.000000 5 C 2.491941 3.428827 2.722879 2.706915 0.000000 6 H 3.425128 4.234720 3.717169 3.688458 1.093529 7 H 2.708044 3.689297 3.071653 2.463391 1.093522 8 C 2.470754 2.686877 3.414975 2.685245 2.457284 9 H 3.416442 3.679027 4.241199 3.682406 2.675224 10 H 2.685850 2.440186 3.680554 3.020312 3.405163 11 H 2.691212 3.030431 3.683944 2.443618 2.674972 12 C 2.474913 2.684442 2.700777 3.417960 2.492010 13 H 3.417958 3.674821 3.696232 4.239889 2.707011 14 H 2.700763 3.032686 2.467478 3.696226 2.722923 15 H 2.684469 2.431920 3.032721 3.674844 3.428896 16 N 1.513925 2.124749 2.134309 2.132603 1.526342 17 C 2.941350 3.932231 2.584401 3.282875 1.459882 18 N 3.677979 4.614715 3.004917 4.059437 2.619360 6 7 8 9 10 6 H 0.000000 7 H 1.777541 0.000000 8 C 2.646871 2.646144 0.000000 9 H 2.396595 2.986742 1.090369 0.000000 10 H 3.644279 3.643607 1.089704 1.785152 0.000000 11 H 2.987445 2.395542 1.090377 1.789879 1.785164 12 C 2.707570 3.425121 2.470787 2.691107 2.686062 13 H 2.462896 3.688167 2.685311 2.443548 3.020656 14 H 3.070811 3.717483 3.414986 3.683879 3.680701 15 H 3.689020 4.234691 2.686921 3.030225 2.440427 16 N 2.131833 2.131782 1.511618 2.133322 2.124966 17 C 2.106706 2.106682 3.771332 4.035314 4.580672 18 N 3.173973 3.173975 4.868136 5.150977 5.600587 11 12 13 14 15 11 H 0.000000 12 C 3.416459 0.000000 13 H 3.682371 1.090453 0.000000 14 H 4.241181 1.089661 1.788922 0.000000 15 H 3.679160 1.089736 1.786992 1.787906 0.000000 16 N 2.133309 1.513921 2.132598 2.134291 2.124768 17 C 4.034688 2.942217 3.284184 2.585367 3.932888 18 N 5.150219 3.679156 4.061238 3.006339 4.615654 16 17 18 16 N 0.000000 17 C 2.471905 0.000000 18 N 3.476201 1.159608 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): 4.4766325 1.7564322 1.7397242 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 315.9066206702 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= -0.000716 -0.001011 -0.000025 Rot= 1.000000 0.000074 -0.000055 0.000099 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393759723 A.U. after 9 cycles NFock= 9 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 6 -0.000000999 0.000019251 0.000006045 2 1 -0.000003786 0.000001247 0.000004382 3 1 0.000002724 0.000002518 -0.000002643 4 1 0.000000242 -0.000001715 0.000001997 5 6 -0.000004115 0.000003001 -0.000002872 6 1 0.000004339 -0.000000134 0.000002781 7 1 -0.000001082 -0.000002151 0.000004531 8 6 -0.000001864 0.000006027 -0.000003398 9 1 0.000004758 -0.000005253 -0.000005598 10 1 -0.000002745 0.000003277 -0.000005501 11 1 -0.000004022 -0.000004882 -0.000001387 12 6 -0.000002026 0.000005527 0.000011637 13 1 0.000001298 -0.000000122 0.000001078 14 1 -0.000007625 -0.000007108 -0.000000987 15 1 0.000002279 0.000002916 -0.000002832 16 7 0.000002441 -0.000012879 0.000004981 17 6 0.000011400 -0.000008330 -0.000010608 18 7 -0.000001217 -0.000001190 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019251 RMS 0.000005443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021721 RMS 0.000005840 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= -1.75D-08 DEPred=-5.56D-08 R= 3.15D-01 Trust test= 3.15D-01 RLast= 4.50D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00292 0.00487 0.04492 Eigenvalues --- 0.04741 0.04867 0.05004 0.05157 0.05277 Eigenvalues --- 0.05787 0.05789 0.05823 0.05835 0.05870 Eigenvalues --- 0.05919 0.05930 0.11638 0.14536 0.14906 Eigenvalues --- 0.15904 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16039 0.16160 0.16221 0.17358 Eigenvalues --- 0.21713 0.25728 0.28398 0.28661 0.30719 Eigenvalues --- 0.32967 0.36639 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37254 Eigenvalues --- 0.37279 0.37637 1.27818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.16293279D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.59954 0.42435 -0.01245 -0.01745 0.00602 Iteration 1 RMS(Cart)= 0.00043831 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00000 -0.00001 0.00002 0.00001 2.05929 R2 2.05917 0.00000 -0.00001 0.00001 0.00001 2.05917 R3 2.06067 0.00000 -0.00001 0.00001 0.00001 2.06067 R4 2.86090 0.00000 0.00003 -0.00003 0.00000 2.86090 R5 2.06647 0.00000 0.00001 0.00000 0.00001 2.06648 R6 2.06646 0.00001 0.00001 0.00000 0.00001 2.06647 R7 2.88437 0.00001 -0.00006 0.00008 0.00002 2.88439 R8 2.75878 0.00001 0.00002 0.00000 0.00002 2.75880 R9 2.06050 0.00000 -0.00001 0.00002 0.00001 2.06051 R10 2.05924 0.00000 -0.00001 0.00002 0.00001 2.05925 R11 2.06051 0.00000 -0.00001 0.00002 0.00001 2.06052 R12 2.85654 -0.00001 -0.00002 -0.00001 -0.00002 2.85652 R13 2.06066 0.00000 -0.00001 0.00001 0.00001 2.06066 R14 2.05916 0.00001 0.00000 0.00002 0.00001 2.05917 R15 2.05930 0.00000 -0.00001 0.00002 0.00001 2.05931 R16 2.86090 -0.00001 0.00002 -0.00004 -0.00002 2.86088 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92409 0.00000 0.00000 0.00001 0.00001 1.92410 A2 1.92160 0.00000 -0.00001 0.00001 0.00000 1.92160 A3 1.88989 0.00001 0.00001 0.00002 0.00003 1.88992 A4 1.92481 0.00000 -0.00002 0.00003 0.00002 1.92483 A5 1.90298 -0.00001 0.00002 -0.00005 -0.00004 1.90294 A6 1.89984 0.00000 0.00001 -0.00002 -0.00001 1.89983 A7 1.89774 0.00000 -0.00012 0.00012 0.00000 1.89774 A8 1.88106 -0.00001 0.00005 -0.00010 -0.00005 1.88101 A9 1.92625 -0.00001 -0.00005 0.00002 -0.00003 1.92622 A10 1.88100 0.00000 0.00007 -0.00009 -0.00002 1.88098 A11 1.92622 0.00000 0.00000 0.00003 0.00003 1.92625 A12 1.94990 0.00002 0.00006 0.00000 0.00006 1.94997 A13 1.91881 0.00001 0.00003 0.00000 0.00002 1.91883 A14 1.92550 0.00001 0.00002 -0.00001 0.00002 1.92551 A15 1.90368 -0.00001 -0.00002 -0.00001 -0.00003 1.90365 A16 1.91882 0.00001 0.00003 0.00000 0.00002 1.91884 A17 1.89294 -0.00001 -0.00004 0.00003 -0.00001 1.89293 A18 1.90365 -0.00001 -0.00002 -0.00001 -0.00002 1.90363 A19 1.92479 0.00001 -0.00001 0.00003 0.00002 1.92481 A20 1.92160 0.00000 0.00000 0.00001 0.00000 1.92160 A21 1.89985 0.00000 0.00001 -0.00002 -0.00001 1.89984 A22 1.92411 0.00000 0.00000 0.00001 0.00001 1.92412 A23 1.90296 -0.00001 0.00000 -0.00006 -0.00006 1.90290 A24 1.88991 0.00001 0.00001 0.00003 0.00004 1.88995 A25 1.92157 0.00001 0.00006 0.00002 0.00007 1.92165 A26 1.91110 -0.00001 -0.00004 0.00001 -0.00003 1.91107 A27 1.91371 0.00000 0.00000 -0.00002 -0.00002 1.91369 A28 1.88440 0.00000 0.00001 -0.00001 0.00000 1.88440 A29 1.92165 -0.00001 0.00000 0.00000 0.00000 1.92166 A30 1.91114 0.00000 -0.00003 0.00001 -0.00002 1.91112 A31 3.12407 0.00000 -0.00010 0.00016 0.00006 3.12413 A32 3.13168 0.00000 -0.00005 0.00008 0.00003 3.13171 D1 3.12483 0.00000 -0.00023 -0.00017 -0.00040 3.12443 D2 1.05561 0.00000 -0.00026 -0.00017 -0.00043 1.05518 D3 -1.04159 0.00000 -0.00020 -0.00017 -0.00037 -1.04195 D4 -1.06462 0.00000 -0.00022 -0.00017 -0.00040 -1.06502 D5 -3.13384 0.00000 -0.00025 -0.00018 -0.00043 -3.13426 D6 1.05215 0.00000 -0.00019 -0.00018 -0.00036 1.05179 D7 1.03590 0.00000 -0.00023 -0.00018 -0.00041 1.03550 D8 -1.03331 0.00000 -0.00025 -0.00018 -0.00044 -1.03375 D9 -3.13051 0.00000 -0.00019 -0.00018 -0.00037 -3.13088 D10 -3.10890 0.00001 0.00061 0.00010 0.00071 -3.10819 D11 -1.02336 0.00000 0.00061 0.00011 0.00072 -1.02265 D12 1.06227 0.00000 0.00058 0.00011 0.00069 1.06296 D13 -1.06356 0.00000 0.00053 0.00014 0.00067 -1.06289 D14 1.02197 0.00000 0.00053 0.00016 0.00068 1.02266 D15 3.10761 0.00000 0.00049 0.00016 0.00065 3.10826 D16 1.05533 0.00001 0.00061 0.00013 0.00074 1.05607 D17 3.14086 0.00001 0.00061 0.00014 0.00075 -3.14158 D18 -1.05669 0.00001 0.00057 0.00015 0.00072 -1.05597 D19 -3.13877 0.00000 -0.00008 -0.00002 -0.00010 -3.13887 D20 1.05227 -0.00001 -0.00013 -0.00004 -0.00017 1.05210 D21 -1.04000 0.00000 -0.00012 -0.00004 -0.00016 -1.04016 D22 -1.04920 0.00000 -0.00008 -0.00001 -0.00010 -1.04930 D23 -3.14135 -0.00001 -0.00014 -0.00003 -0.00017 -3.14152 D24 1.04956 0.00000 -0.00013 -0.00003 -0.00016 1.04940 D25 1.04035 0.00000 -0.00009 0.00000 -0.00009 1.04026 D26 -1.05179 -0.00001 -0.00014 -0.00002 -0.00016 -1.05196 D27 3.13912 0.00000 -0.00013 -0.00002 -0.00015 3.13897 D28 3.13054 0.00000 0.00001 0.00013 0.00014 3.13067 D29 -1.03593 0.00001 0.00008 0.00014 0.00021 -1.03571 D30 1.03337 0.00000 0.00007 0.00013 0.00020 1.03357 D31 -1.05216 -0.00001 -0.00001 0.00012 0.00012 -1.05204 D32 1.06456 0.00000 0.00007 0.00013 0.00020 1.06476 D33 3.13386 0.00000 0.00006 0.00013 0.00018 3.13404 D34 1.04160 -0.00001 0.00000 0.00012 0.00011 1.04172 D35 -3.12486 0.00000 0.00007 0.00012 0.00019 -3.12467 D36 -1.05557 0.00000 0.00006 0.00012 0.00018 -1.05539 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.002139 0.000060 NO RMS Displacement 0.000438 0.000040 NO Predicted change in Energy=-2.191276D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091864 1.512353 -0.010353 2 1 0 -4.422422 2.550595 0.006708 3 1 0 -4.459885 1.014192 -0.906886 4 1 0 -4.442615 0.992701 0.881858 5 6 0 -2.068979 0.057041 -0.022115 6 1 0 -0.976233 0.089571 0.003629 7 1 0 -2.427650 -0.423562 0.892313 8 6 0 -2.056061 2.175806 1.222439 9 1 0 -0.965903 2.162593 1.205121 10 1 0 -2.415190 3.204609 1.230128 11 1 0 -2.427336 1.645743 2.100003 12 6 0 -2.071110 2.226827 -1.247736 13 1 0 -0.980744 2.216902 -1.237877 14 1 0 -2.445378 1.726212 -2.140307 15 1 0 -2.436643 3.252720 -1.209525 16 7 0 -2.578079 1.495989 -0.022672 17 6 0 -2.527789 -0.678943 -1.196470 18 7 0 -2.903341 -1.244548 -2.136547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089728 0.000000 3 H 1.089668 1.787902 0.000000 4 H 1.090460 1.786989 1.788957 0.000000 5 C 2.492014 3.428897 2.723122 2.706801 0.000000 6 H 3.425151 4.234722 3.717499 3.688189 1.093533 7 H 2.707800 3.689041 3.071520 2.462924 1.093527 8 C 2.470717 2.686659 3.414930 2.685400 2.457285 9 H 3.416404 3.678894 4.241145 3.682481 2.675113 10 H 2.685845 2.439974 3.680427 3.020643 3.405167 11 H 2.691106 3.030018 3.683952 2.443704 2.675029 12 C 2.474881 2.684608 2.700539 3.417934 2.492012 13 H 3.417933 3.674981 3.696010 4.239869 2.706905 14 H 2.700621 3.032817 2.467091 3.696008 2.722967 15 H 2.684520 2.432184 3.032508 3.674982 3.428919 16 N 1.513923 2.124772 2.134282 2.132596 1.526354 17 C 2.941935 3.932834 2.585259 3.283352 1.459894 18 N 3.678830 4.615654 3.006128 4.060223 2.619374 6 7 8 9 10 6 H 0.000000 7 H 1.777548 0.000000 8 C 2.646489 2.646466 0.000000 9 H 2.396061 2.987098 1.090375 0.000000 10 H 3.643949 3.643886 1.089710 1.785176 0.000000 11 H 2.986998 2.395943 1.090381 1.789898 1.785187 12 C 2.707865 3.425126 2.470748 2.691117 2.685938 13 H 2.463107 3.688265 2.685359 2.443646 3.020637 14 H 3.071392 3.717342 3.414933 3.683906 3.680544 15 H 3.689181 4.234720 2.686827 3.030176 2.440222 16 N 2.131811 2.131784 1.511607 2.133294 2.124952 17 C 2.106698 2.106718 3.771372 4.035028 4.580725 18 N 3.173952 3.174002 4.868213 5.150633 5.600696 11 12 13 14 15 11 H 0.000000 12 C 3.416418 0.000000 13 H 3.682431 1.090455 0.000000 14 H 4.241113 1.089667 1.788941 0.000000 15 H 3.679055 1.089740 1.786999 1.787920 0.000000 16 N 2.133284 1.513910 2.132585 2.134243 2.124789 17 C 4.034971 2.941884 3.283441 2.585033 3.932741 18 N 5.150604 3.678728 4.060249 3.005855 4.615474 16 17 18 16 N 0.000000 17 C 2.471976 0.000000 18 N 3.476321 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): 4.4766676 1.7563558 1.7396390 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 315.9044000049 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= 0.000412 0.000557 0.000116 Rot= 1.000000 -0.000025 0.000033 -0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393759744 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 6 0.000001482 0.000002188 0.000001018 2 1 -0.000000455 -0.000001023 0.000000799 3 1 -0.000000509 -0.000000561 -0.000000194 4 1 -0.000001143 0.000000813 -0.000000039 5 6 -0.000005153 0.000006419 -0.000004063 6 1 0.000001383 -0.000002103 0.000000526 7 1 0.000001291 -0.000001913 0.000001122 8 6 0.000001146 0.000000872 0.000002223 9 1 0.000000611 -0.000001222 -0.000001468 10 1 -0.000000712 -0.000001426 -0.000002425 11 1 -0.000000249 -0.000001679 -0.000000593 12 6 -0.000000949 0.000002195 0.000001752 13 1 -0.000000157 0.000000844 -0.000001247 14 1 0.000000062 0.000000026 -0.000000567 15 1 0.000001364 -0.000000468 -0.000000430 16 7 0.000002144 -0.000000889 0.000002336 17 6 0.000001611 -0.000003375 0.000002091 18 7 -0.000001768 0.000001301 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006419 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003881 RMS 0.000001184 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= -2.07D-08 DEPred=-2.19D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 2.53D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00300 0.00526 0.04642 Eigenvalues --- 0.04827 0.04888 0.05019 0.05263 0.05403 Eigenvalues --- 0.05790 0.05794 0.05828 0.05839 0.05870 Eigenvalues --- 0.05922 0.05939 0.12507 0.14499 0.14982 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16119 0.16178 0.16241 0.17132 Eigenvalues --- 0.21709 0.25445 0.28639 0.28668 0.30460 Eigenvalues --- 0.32836 0.36701 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37258 Eigenvalues --- 0.37283 0.37610 1.27817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.13247255D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.84367 0.08897 0.04888 0.01917 -0.00070 Iteration 1 RMS(Cart)= 0.00003642 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 2.05929 0.00000 0.00000 0.00000 0.00000 2.05928 R2 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R4 2.86090 0.00000 0.00000 0.00000 0.00000 2.86090 R5 2.06648 0.00000 0.00000 0.00000 0.00001 2.06648 R6 2.06647 0.00000 0.00000 0.00000 0.00001 2.06647 R7 2.88439 0.00000 -0.00002 0.00001 -0.00001 2.88438 R8 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85652 0.00000 0.00000 0.00000 -0.00001 2.85652 R13 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R16 2.86088 0.00000 0.00000 0.00000 0.00001 2.86088 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A2 1.92160 0.00000 0.00000 -0.00001 -0.00001 1.92159 A3 1.88992 0.00000 0.00000 0.00001 0.00001 1.88993 A4 1.92483 0.00000 -0.00001 0.00000 -0.00001 1.92482 A5 1.90294 0.00000 0.00000 -0.00001 0.00000 1.90294 A6 1.89983 0.00000 0.00000 0.00001 0.00001 1.89984 A7 1.89774 0.00000 -0.00004 0.00001 -0.00003 1.89771 A8 1.88101 0.00000 0.00002 0.00000 0.00001 1.88103 A9 1.92622 0.00000 0.00000 -0.00001 0.00000 1.92621 A10 1.88098 0.00000 0.00002 -0.00001 0.00001 1.88099 A11 1.92625 0.00000 0.00000 -0.00001 -0.00001 1.92624 A12 1.94997 0.00000 0.00000 0.00001 0.00002 1.94998 A13 1.91883 0.00000 0.00000 0.00001 0.00001 1.91885 A14 1.92551 0.00000 0.00001 0.00001 0.00001 1.92552 A15 1.90365 0.00000 0.00000 -0.00001 -0.00001 1.90364 A16 1.91884 0.00000 0.00000 0.00001 0.00001 1.91885 A17 1.89293 0.00000 -0.00001 -0.00001 -0.00002 1.89291 A18 1.90363 0.00000 0.00000 -0.00001 -0.00001 1.90362 A19 1.92481 0.00000 -0.00001 0.00000 -0.00001 1.92481 A20 1.92160 0.00000 0.00000 -0.00001 -0.00001 1.92159 A21 1.89984 0.00000 0.00000 0.00001 0.00001 1.89985 A22 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A23 1.90290 0.00000 0.00000 -0.00001 0.00000 1.90290 A24 1.88995 0.00000 0.00000 0.00001 0.00001 1.88996 A25 1.92165 0.00000 0.00000 0.00000 0.00000 1.92165 A26 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A27 1.91369 0.00000 0.00000 0.00000 -0.00001 1.91368 A28 1.88440 0.00000 0.00001 -0.00001 0.00000 1.88441 A29 1.92166 0.00000 0.00000 0.00001 0.00001 1.92166 A30 1.91112 0.00000 0.00000 0.00000 0.00000 1.91111 A31 3.12413 0.00000 -0.00002 -0.00004 -0.00006 3.12407 A32 3.13171 0.00000 -0.00001 -0.00001 -0.00002 3.13169 D1 3.12443 0.00000 0.00001 0.00003 0.00004 3.12446 D2 1.05518 0.00000 0.00001 0.00003 0.00004 1.05522 D3 -1.04195 0.00000 0.00001 0.00003 0.00004 -1.04191 D4 -1.06502 0.00000 0.00001 0.00003 0.00004 -1.06498 D5 -3.13426 0.00000 0.00001 0.00003 0.00004 -3.13422 D6 1.05179 0.00000 0.00001 0.00003 0.00005 1.05184 D7 1.03550 0.00000 0.00001 0.00003 0.00004 1.03553 D8 -1.03375 0.00000 0.00000 0.00003 0.00004 -1.03371 D9 -3.13088 0.00000 0.00001 0.00003 0.00004 -3.13084 D10 -3.10819 0.00000 -0.00003 -0.00001 -0.00004 -3.10823 D11 -1.02265 0.00000 -0.00003 -0.00001 -0.00004 -1.02269 D12 1.06296 0.00000 -0.00003 -0.00001 -0.00004 1.06292 D13 -1.06289 0.00000 -0.00006 0.00000 -0.00006 -1.06295 D14 1.02266 0.00000 -0.00006 0.00000 -0.00006 1.02259 D15 3.10826 0.00000 -0.00006 0.00000 -0.00006 3.10820 D16 1.05607 0.00000 -0.00005 0.00000 -0.00005 1.05601 D17 -3.14158 0.00000 -0.00005 -0.00001 -0.00005 3.14155 D18 -1.05597 0.00000 -0.00005 -0.00001 -0.00005 -1.05602 D19 -3.13887 0.00000 0.00001 0.00000 0.00001 -3.13885 D20 1.05210 0.00000 0.00001 0.00000 0.00001 1.05211 D21 -1.04016 0.00000 0.00001 -0.00001 0.00000 -1.04016 D22 -1.04930 0.00000 0.00001 0.00000 0.00001 -1.04929 D23 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14151 D24 1.04940 0.00000 0.00001 -0.00001 0.00000 1.04940 D25 1.04026 0.00000 0.00001 0.00000 0.00001 1.04027 D26 -1.05196 0.00000 0.00001 0.00000 0.00001 -1.05195 D27 3.13897 0.00000 0.00000 -0.00001 0.00000 3.13897 D28 3.13067 0.00000 0.00001 -0.00003 -0.00003 3.13065 D29 -1.03571 0.00000 0.00000 -0.00003 -0.00002 -1.03573 D30 1.03357 0.00000 0.00001 -0.00003 -0.00002 1.03355 D31 -1.05204 0.00000 0.00000 -0.00003 -0.00003 -1.05207 D32 1.06476 0.00000 0.00000 -0.00003 -0.00003 1.06474 D33 3.13404 0.00000 0.00001 -0.00003 -0.00002 3.13402 D34 1.04172 0.00000 0.00001 -0.00003 -0.00003 1.04169 D35 -3.12467 0.00000 0.00000 -0.00003 -0.00002 -3.12469 D36 -1.05539 0.00000 0.00001 -0.00003 -0.00002 -1.05541 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000177 0.000060 NO RMS Displacement 0.000036 0.000040 YES Predicted change in Energy=-5.187355D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091856 1.512351 -0.010366 2 1 0 -4.422423 2.550589 0.006662 3 1 0 -4.459868 1.014159 -0.906888 4 1 0 -4.442623 0.992726 0.881854 5 6 0 -2.068968 0.057047 -0.022123 6 1 0 -0.976218 0.089566 0.003588 7 1 0 -2.427588 -0.423556 0.892327 8 6 0 -2.056067 2.175795 1.222445 9 1 0 -0.965909 2.162590 1.205125 10 1 0 -2.415218 3.204589 1.230121 11 1 0 -2.427348 1.645714 2.099997 12 6 0 -2.071097 2.226847 -1.247726 13 1 0 -0.980732 2.216954 -1.237857 14 1 0 -2.445337 1.726226 -2.140306 15 1 0 -2.436651 3.252732 -1.209522 16 7 0 -2.578070 1.495988 -0.022672 17 6 0 -2.527813 -0.678969 -1.196443 18 7 0 -2.903435 -1.244549 -2.136508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089726 0.000000 3 H 1.089669 1.787902 0.000000 4 H 1.090460 1.786982 1.788953 0.000000 5 C 2.492012 3.428897 2.723100 2.706826 0.000000 6 H 3.425159 4.234734 3.717480 3.688227 1.093536 7 H 2.707837 3.689080 3.071540 2.462993 1.093530 8 C 2.470713 2.686679 3.414926 2.685388 2.457277 9 H 3.416398 3.678906 4.241137 3.682476 2.675105 10 H 2.685814 2.439968 3.680405 3.020596 3.405147 11 H 2.691098 3.030046 3.683932 2.443686 2.675012 12 C 2.474881 2.684592 2.700557 3.417938 2.492015 13 H 3.417938 3.674967 3.696031 4.239883 2.706929 14 H 2.700632 3.032807 2.467123 3.696029 2.722960 15 H 2.684512 2.432159 3.032524 3.674970 3.428922 16 N 1.513925 2.124779 2.134282 2.132604 1.526347 17 C 2.941920 3.932818 2.585220 3.283350 1.459893 18 N 3.678766 4.615580 3.006029 4.060174 2.619372 6 7 8 9 10 6 H 0.000000 7 H 1.777535 0.000000 8 C 2.646514 2.646438 0.000000 9 H 2.396085 2.987056 1.090375 0.000000 10 H 3.643964 3.643858 1.089709 1.785184 0.000000 11 H 2.987023 2.395902 1.090382 1.789905 1.785196 12 C 2.707862 3.425135 2.470744 2.691105 2.685912 13 H 2.463125 3.688276 2.685355 2.443632 3.020611 14 H 3.071359 3.717357 3.414929 3.683888 3.680522 15 H 3.689189 4.234731 2.686838 3.030183 2.440212 16 N 2.131816 2.131788 1.511603 2.133285 2.124931 17 C 2.106696 2.106714 3.771372 4.035038 4.580711 18 N 3.173962 3.174004 4.868198 5.150642 5.600658 11 12 13 14 15 11 H 0.000000 12 C 3.416413 0.000000 13 H 3.682429 1.090455 0.000000 14 H 4.241106 1.089668 1.788938 0.000000 15 H 3.679063 1.089738 1.786992 1.787919 0.000000 16 N 2.133274 1.513913 2.132594 2.134245 2.124797 17 C 4.034943 2.941936 3.283527 2.585081 3.932779 18 N 5.150558 3.678765 4.060340 3.005890 4.615488 16 17 18 16 N 0.000000 17 C 2.471983 0.000000 18 N 3.476306 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): 4.4766487 1.7563627 1.7396436 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 315.9045071329 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= -0.000029 -0.000044 -0.000009 Rot= 1.000000 0.000002 -0.000003 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393759744 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 6 0.000000429 -0.000000105 -0.000000376 2 1 0.000000364 0.000000191 0.000000599 3 1 -0.000000347 0.000000375 0.000000251 4 1 0.000000125 0.000000111 0.000000342 5 6 0.000000110 -0.000000383 -0.000000326 6 1 -0.000000105 -0.000000138 -0.000000287 7 1 -0.000000090 -0.000000094 -0.000000168 8 6 0.000000752 0.000000194 0.000000878 9 1 0.000000192 -0.000000367 -0.000000080 10 1 0.000000590 -0.000000329 0.000000207 11 1 0.000000583 -0.000000147 -0.000000071 12 6 -0.000000540 -0.000000582 -0.000000096 13 1 0.000000020 -0.000000150 -0.000000163 14 1 -0.000000281 0.000000278 -0.000000136 15 1 0.000000203 0.000000004 0.000000349 16 7 -0.000000374 0.000000337 -0.000000494 17 6 -0.000001080 0.000000851 -0.000000035 18 7 -0.000000552 -0.000000045 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001080 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001123 RMS 0.000000207 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= -4.66D-10 DEPred=-5.19D-10 R= 8.98D-01 Trust test= 8.98D-01 RLast= 2.29D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00316 0.00524 0.04646 Eigenvalues --- 0.04785 0.04918 0.05018 0.05332 0.05659 Eigenvalues --- 0.05791 0.05814 0.05825 0.05838 0.05870 Eigenvalues --- 0.05914 0.05936 0.12439 0.14419 0.14977 Eigenvalues --- 0.15952 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16056 0.16134 0.16314 0.17026 Eigenvalues --- 0.21705 0.25614 0.28659 0.28809 0.31742 Eigenvalues --- 0.33008 0.36615 0.37177 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37255 0.37273 Eigenvalues --- 0.37289 0.37599 1.27805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.68815295D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.81776 0.16111 0.01345 0.00306 0.00462 Iteration 1 RMS(Cart)= 0.00000720 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 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R4 2.86090 0.00000 0.00000 0.00000 0.00000 2.86090 R5 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R6 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R7 2.88438 0.00000 0.00000 0.00000 0.00000 2.88438 R8 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85652 0.00000 0.00000 0.00000 0.00000 2.85652 R13 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R16 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A2 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A3 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A4 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A5 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A6 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A7 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A8 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A9 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A10 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A11 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A12 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A13 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A14 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A15 1.90364 0.00000 0.00000 0.00000 0.00000 1.90364 A16 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A17 1.89291 0.00000 0.00000 0.00000 0.00000 1.89291 A18 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A19 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A20 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A21 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A22 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A23 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A24 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A25 1.92165 0.00000 0.00000 0.00000 0.00000 1.92165 A26 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A27 1.91368 0.00000 0.00000 0.00000 0.00000 1.91368 A28 1.88441 0.00000 0.00000 0.00000 0.00000 1.88441 A29 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A30 1.91111 0.00000 0.00000 0.00000 0.00000 1.91112 A31 3.12407 0.00000 0.00001 0.00000 0.00001 3.12408 A32 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D1 3.12446 0.00000 -0.00001 -0.00001 -0.00001 3.12445 D2 1.05522 0.00000 -0.00001 -0.00001 -0.00001 1.05520 D3 -1.04191 0.00000 -0.00001 -0.00001 -0.00002 -1.04193 D4 -1.06498 0.00000 -0.00001 -0.00001 -0.00001 -1.06499 D5 -3.13422 0.00000 -0.00001 -0.00001 -0.00001 -3.13424 D6 1.05184 0.00000 -0.00001 -0.00001 -0.00002 1.05182 D7 1.03553 0.00000 -0.00001 -0.00001 -0.00001 1.03552 D8 -1.03371 0.00000 -0.00001 -0.00001 -0.00001 -1.03373 D9 -3.13084 0.00000 -0.00001 -0.00001 -0.00002 -3.13086 D10 -3.10823 0.00000 0.00000 0.00000 0.00000 -3.10823 D11 -1.02269 0.00000 0.00000 0.00000 0.00000 -1.02269 D12 1.06292 0.00000 0.00000 0.00000 0.00000 1.06292 D13 -1.06295 0.00000 0.00000 0.00000 0.00000 -1.06295 D14 1.02259 0.00000 0.00000 0.00000 0.00000 1.02259 D15 3.10820 0.00000 0.00000 0.00000 0.00000 3.10820 D16 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D17 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D18 -1.05602 0.00000 0.00000 0.00000 0.00000 -1.05603 D19 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D20 1.05211 0.00000 0.00000 0.00000 0.00000 1.05211 D21 -1.04016 0.00000 0.00000 0.00000 0.00000 -1.04016 D22 -1.04929 0.00000 0.00000 0.00000 0.00000 -1.04929 D23 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D24 1.04940 0.00000 0.00000 0.00000 0.00000 1.04941 D25 1.04027 0.00000 0.00000 0.00000 0.00000 1.04027 D26 -1.05195 0.00000 0.00000 0.00000 0.00000 -1.05195 D27 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D28 3.13065 0.00000 0.00001 0.00001 0.00001 3.13066 D29 -1.03573 0.00000 0.00001 0.00000 0.00001 -1.03572 D30 1.03355 0.00000 0.00001 0.00000 0.00001 1.03356 D31 -1.05207 0.00000 0.00001 0.00001 0.00002 -1.05205 D32 1.06474 0.00000 0.00001 0.00000 0.00001 1.06475 D33 3.13402 0.00000 0.00001 0.00000 0.00001 3.13403 D34 1.04169 0.00000 0.00001 0.00001 0.00002 1.04171 D35 -3.12469 0.00000 0.00001 0.00001 0.00001 -3.12468 D36 -1.05541 0.00000 0.00001 0.00001 0.00001 -1.05539 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-1.708158D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5263 -DE/DX = 0.0 ! ! R8 R(5,17) 1.4599 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5116 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0988 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.2851 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2842 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.0303 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.8529 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.7307 -DE/DX = 0.0 ! ! A8 A(6,5,16) 107.7748 -DE/DX = 0.0 ! ! A9 A(6,5,17) 110.3638 -DE/DX = 0.0 ! ! A10 A(7,5,16) 107.773 -DE/DX = 0.0 ! ! A11 A(7,5,17) 110.3656 -DE/DX = 0.0 ! ! A12 A(16,5,17) 111.7258 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.9417 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.3244 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.0705 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.9423 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.4558 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.0692 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2832 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0992 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.8533 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.2437 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.0282 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.2866 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1024 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.4961 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6458 -DE/DX = 0.0 ! ! A28 A(5,16,8) 107.9685 -DE/DX = 0.0 ! ! A29 A(5,16,12) 110.1032 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.4988 -DE/DX = 0.0 ! ! A31 L(5,17,18,3,-1) 178.9963 -DE/DX = 0.0 ! ! A32 L(5,17,18,3,-2) 179.4328 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.0185 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 60.4594 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -59.697 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -61.0186 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -179.5777 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 60.2658 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 59.3316 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -59.2275 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -179.3839 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) -178.0883 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.5956 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 60.9008 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -60.9024 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.5902 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 178.0867 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 60.5051 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 179.9978 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -60.5057 -DE/DX = 0.0 ! ! D19 D(9,8,16,1) -179.8431 -DE/DX = 0.0 ! ! D20 D(9,8,16,5) 60.2813 -DE/DX = 0.0 ! ! D21 D(9,8,16,12) -59.5968 -DE/DX = 0.0 ! ! D22 D(10,8,16,1) -60.1199 -DE/DX = 0.0 ! ! D23 D(10,8,16,5) -179.9955 -DE/DX = 0.0 ! ! D24 D(10,8,16,12) 60.1264 -DE/DX = 0.0 ! ! D25 D(11,8,16,1) 59.6033 -DE/DX = 0.0 ! ! D26 D(11,8,16,5) -60.2723 -DE/DX = 0.0 ! ! D27 D(11,8,16,12) 179.8495 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 179.3729 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) -59.3432 -DE/DX = 0.0 ! ! D30 D(13,12,16,8) 59.2181 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -60.2791 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) 61.0049 -DE/DX = 0.0 ! ! D33 D(14,12,16,8) 179.5661 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) 59.6844 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -179.0316 -DE/DX = 0.0 ! ! D36 D(15,12,16,8) -60.4704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091856 1.512351 -0.010366 2 1 0 -4.422423 2.550589 0.006662 3 1 0 -4.459868 1.014159 -0.906888 4 1 0 -4.442623 0.992726 0.881854 5 6 0 -2.068968 0.057047 -0.022123 6 1 0 -0.976218 0.089566 0.003588 7 1 0 -2.427588 -0.423556 0.892327 8 6 0 -2.056067 2.175795 1.222445 9 1 0 -0.965909 2.162590 1.205125 10 1 0 -2.415218 3.204589 1.230121 11 1 0 -2.427348 1.645714 2.099997 12 6 0 -2.071097 2.226847 -1.247726 13 1 0 -0.980732 2.216954 -1.237857 14 1 0 -2.445337 1.726226 -2.140306 15 1 0 -2.436651 3.252732 -1.209522 16 7 0 -2.578070 1.495988 -0.022672 17 6 0 -2.527813 -0.678969 -1.196443 18 7 0 -2.903435 -1.244549 -2.136508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089726 0.000000 3 H 1.089669 1.787902 0.000000 4 H 1.090460 1.786982 1.788953 0.000000 5 C 2.492012 3.428897 2.723100 2.706826 0.000000 6 H 3.425159 4.234734 3.717480 3.688227 1.093536 7 H 2.707837 3.689080 3.071540 2.462993 1.093530 8 C 2.470713 2.686679 3.414926 2.685388 2.457277 9 H 3.416398 3.678906 4.241137 3.682476 2.675105 10 H 2.685814 2.439968 3.680405 3.020596 3.405147 11 H 2.691098 3.030046 3.683932 2.443686 2.675012 12 C 2.474881 2.684592 2.700557 3.417938 2.492015 13 H 3.417938 3.674967 3.696031 4.239883 2.706929 14 H 2.700632 3.032807 2.467123 3.696029 2.722960 15 H 2.684512 2.432159 3.032524 3.674970 3.428922 16 N 1.513925 2.124779 2.134282 2.132604 1.526347 17 C 2.941920 3.932818 2.585220 3.283350 1.459893 18 N 3.678766 4.615580 3.006029 4.060174 2.619372 6 7 8 9 10 6 H 0.000000 7 H 1.777535 0.000000 8 C 2.646514 2.646438 0.000000 9 H 2.396085 2.987056 1.090375 0.000000 10 H 3.643964 3.643858 1.089709 1.785184 0.000000 11 H 2.987023 2.395902 1.090382 1.789905 1.785196 12 C 2.707862 3.425135 2.470744 2.691105 2.685912 13 H 2.463125 3.688276 2.685355 2.443632 3.020611 14 H 3.071359 3.717357 3.414929 3.683888 3.680522 15 H 3.689189 4.234731 2.686838 3.030183 2.440212 16 N 2.131816 2.131788 1.511603 2.133285 2.124931 17 C 2.106696 2.106714 3.771372 4.035038 4.580711 18 N 3.173962 3.174004 4.868198 5.150642 5.600658 11 12 13 14 15 11 H 0.000000 12 C 3.416413 0.000000 13 H 3.682429 1.090455 0.000000 14 H 4.241106 1.089668 1.788938 0.000000 15 H 3.679063 1.089738 1.786992 1.787919 0.000000 16 N 2.133274 1.513913 2.132594 2.134245 2.124797 17 C 4.034943 2.941936 3.283527 2.585081 3.932779 18 N 5.150558 3.678765 4.060340 3.005890 4.615488 16 17 18 16 N 0.000000 17 C 2.471983 0.000000 18 N 3.476306 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): 4.4766487 1.7563627 1.7396436 ********************************************************************** 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 -1.21469 -1.07875 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83534 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07107 -0.06116 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44266 0.47139 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64206 0.66895 Alpha virt. eigenvalues -- 0.68196 0.68248 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77621 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09793 Alpha virt. eigenvalues -- 1.24654 1.25282 1.26098 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30692 1.34490 1.37103 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61378 1.63368 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82005 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86019 1.86806 1.89076 1.89090 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92029 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10268 2.11241 2.16831 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47905 2.49434 2.53355 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71234 2.73174 2.76835 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97322 4.09732 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953252 0.389954 0.387881 0.388589 -0.042353 0.003579 2 H 0.389954 0.490776 -0.020525 -0.022773 0.003877 -0.000144 3 H 0.387881 -0.020525 0.469169 -0.021642 -0.006124 0.000103 4 H 0.388589 -0.022773 -0.021642 0.497746 -0.001304 0.000016 5 C -0.042353 0.003877 -0.006124 -0.001304 5.056394 0.386247 6 H 0.003579 -0.000144 0.000103 0.000016 0.386247 0.471662 7 H -0.002919 -0.000047 -0.000257 0.003120 0.386245 -0.020932 8 C -0.043516 -0.002943 0.003515 -0.002728 -0.045876 -0.002246 9 H 0.003738 0.000032 -0.000174 0.000011 -0.003097 0.003453 10 H -0.003012 0.002967 -0.000007 -0.000379 0.003615 -0.000018 11 H -0.002932 -0.000404 0.000025 0.003107 -0.003098 -0.000470 12 C -0.044242 -0.003287 -0.002681 0.003663 -0.042355 -0.002918 13 H 0.003663 0.000030 0.000029 -0.000188 -0.001305 0.003119 14 H -0.002682 -0.000363 0.002660 0.000029 -0.006126 -0.000257 15 H -0.003286 0.003275 -0.000364 0.000030 0.003877 -0.000047 16 N 0.229818 -0.028145 -0.027982 -0.029743 0.221229 -0.031023 17 C -0.005724 0.000176 0.009683 -0.001203 0.258829 -0.029262 18 N -0.001582 0.000025 0.002226 -0.000019 -0.080164 -0.000375 7 8 9 10 11 12 1 C -0.002919 -0.043516 0.003738 -0.003012 -0.002932 -0.044242 2 H -0.000047 -0.002943 0.000032 0.002967 -0.000404 -0.003287 3 H -0.000257 0.003515 -0.000174 -0.000007 0.000025 -0.002681 4 H 0.003120 -0.002728 0.000011 -0.000379 0.003107 0.003663 5 C 0.386245 -0.045876 -0.003097 0.003615 -0.003098 -0.042355 6 H -0.020932 -0.002246 0.003453 -0.000018 -0.000470 -0.002918 7 H 0.471666 -0.002246 -0.000470 -0.000018 0.003455 0.003579 8 C -0.002246 4.926313 0.389359 0.391930 0.389359 -0.043511 9 H -0.000470 0.389359 0.495949 -0.022246 -0.023093 -0.002932 10 H -0.000018 0.391930 -0.022246 0.488277 -0.022246 -0.003011 11 H 0.003455 0.389359 -0.023093 -0.022246 0.495954 0.003738 12 C 0.003579 -0.043511 -0.002932 -0.003011 0.003738 4.953246 13 H 0.000015 -0.002728 0.003107 -0.000379 0.000011 0.388589 14 H 0.000103 0.003515 0.000025 -0.000007 -0.000174 0.387881 15 H -0.000144 -0.002942 -0.000404 0.002966 0.000032 0.389954 16 N -0.031023 0.234966 -0.028728 -0.028045 -0.028729 0.229817 17 C -0.029258 0.004181 0.000126 -0.000216 0.000126 -0.005724 18 N -0.000374 -0.000043 0.000001 0.000000 0.000001 -0.001583 13 14 15 16 17 18 1 C 0.003663 -0.002682 -0.003286 0.229818 -0.005724 -0.001582 2 H 0.000030 -0.000363 0.003275 -0.028145 0.000176 0.000025 3 H 0.000029 0.002660 -0.000364 -0.027982 0.009683 0.002226 4 H -0.000188 0.000029 0.000030 -0.029743 -0.001203 -0.000019 5 C -0.001305 -0.006126 0.003877 0.221229 0.258829 -0.080164 6 H 0.003119 -0.000257 -0.000047 -0.031023 -0.029262 -0.000375 7 H 0.000015 0.000103 -0.000144 -0.031023 -0.029258 -0.000374 8 C -0.002728 0.003515 -0.002942 0.234966 0.004181 -0.000043 9 H 0.003107 0.000025 -0.000404 -0.028728 0.000126 0.000001 10 H -0.000379 -0.000007 0.002966 -0.028045 -0.000216 0.000000 11 H 0.000011 -0.000174 0.000032 -0.028729 0.000126 0.000001 12 C 0.388589 0.387881 0.389954 0.229817 -0.005724 -0.001583 13 H 0.497748 -0.021643 -0.022773 -0.029742 -0.001203 -0.000019 14 H -0.021643 0.469172 -0.020524 -0.027985 0.009687 0.002227 15 H -0.022773 -0.020524 0.490774 -0.028145 0.000176 0.000025 16 N -0.029742 -0.027985 -0.028145 6.853258 -0.037540 -0.001096 17 C -0.001203 0.009687 0.000176 -0.037540 4.680688 0.792334 18 N -0.000019 0.002227 0.000025 -0.001096 0.792334 6.682892 Mulliken charges: 1 1 C -0.208226 2 H 0.187519 3 H 0.204466 4 H 0.183670 5 C -0.088509 6 H 0.219512 7 H 0.219505 8 C -0.194361 9 H 0.185341 10 H 0.189826 11 H 0.185338 12 C -0.208221 13 H 0.183668 14 H 0.204463 15 H 0.187521 16 N -0.411161 17 C 0.354123 18 N -0.394475 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367429 5 C 0.350508 8 C 0.366145 12 C 0.367431 16 N -0.411161 17 C 0.354123 18 N -0.394475 Electronic spatial extent (au): = 2320.6266 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5873 Y= 8.6387 Z= 2.0299 Tot= 14.5950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7140 YY= -24.9691 ZZ= -40.0766 XY= -23.0769 XZ= -6.2716 YZ= -3.4029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.2059 YY= -1.0492 ZZ= -16.1567 XY= -23.0769 XZ= -6.2716 YZ= -3.4029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 204.4658 YYY= -65.1417 ZZZ= 65.2128 XYY= 67.2393 XXY= 33.9541 XXZ= 36.4839 XZZ= 108.1818 YZZ= -19.1828 YYZ= 20.9854 XYZ= 10.4141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1435.9893 YYYY= -562.2949 ZZZZ= -400.5320 XXXY= 40.1007 XXXZ= -203.0373 YYYX= 157.9117 YYYZ= -59.2533 ZZZX= -185.4694 ZZZY= -72.7606 XXYY= -311.7055 XXZZ= -387.4400 YYZZ= -165.1738 XXYZ= -49.5187 YYXZ= -60.0554 ZZXY= 49.1147 N-N= 3.159045071329D+02 E-N=-1.330068005148D+03 KE= 3.033943340520D+02 1\1\GINC-CX1-29-10-4\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\27 -Jan-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine scf=conver=9\\N(CH3)3(CH2CN) + Optimisation\\1,1\C,-4.09185 64683,1.5123505306,-0.0103656456\H,-4.4224234976,2.5505890861,0.006662 2259\H,-4.4598678553,1.0141591842,-0.9068875951\H,-4.4426234078,0.9927 261323,0.8818543622\C,-2.0689680574,0.0570473377,-0.0221228793\H,-0.97 62177544,0.0895664942,0.003587539\H,-2.4275883057,-0.4235563988,0.8923 273769\C,-2.0560665964,2.1757952858,1.2224454038\H,-0.9659088119,2.162 5900104,1.2051246964\H,-2.4152176478,3.2045892881,1.2301209399\H,-2.42 73476263,1.6457141759,2.09999699\C,-2.0710970945,2.2268470847,-1.24772 5753\H,-0.9807315782,2.216954276,-1.2378573848\H,-2.445337371,1.726226 0498,-2.1403060826\H,-2.4366514463,3.2527319867,-1.2095215493\N,-2.578 0698664,1.4959878174,-0.0226720742\C,-2.5278131977,-0.6789688862,-1.19 64434312\N,-2.903434567,-1.244548985,-2.1365075991\\Version=ES64L-G09R evD.01\HF=-306.3937597\RMSD=3.568e-10\RMSF=3.862e-07\Dipole=0.3773537, 1.6137745,1.5481353\Quadrupole=12.7921647,-0.7800387,-12.0121259,-17.1 571009,-4.6627593,-2.5299859\PG=C01 [X(C5H11N2)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 24 minutes 6.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:22:53 2014.